Entering Link 1 = C:\G09W\l1.exe PID= 3876. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 20-Oct-2011 ****************************************** %chk=C:\G09W\MPAQD\cMPAQD.chk ------------------------------------- # opt b3lyp/lanl2dz geom=connectivity ------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- MPAQD OPT --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Cd -4.43119 0.34125 -1.01622 S -4.48835 -0.45604 -3.3004 Te -3.84381 0.0127 1.82305 C -4.03811 0.86746 -4.40224 Cd -0.99742 -0.01779 2.01519 C -4.07449 0.36009 -5.85581 Cd -5.03023 2.33178 2.99172 C -3.68496 1.50513 -6.80909 Cd -5.17179 -2.39369 2.59954 O -4.22175 1.54644 -8.13387 Te -1.72761 0.58293 -1.76941 O -2.89428 2.40444 -6.42225 Te -5.81344 2.80997 -0.85294 Te -6.12637 -1.90815 -1.13557 H -4.72946 1.67629 -4.28939 Te 0.39699 2.33986 2.05389 H -3.05085 1.20672 -4.16749 Te 0.29123 -2.34242 1.4044 H -3.38314 -0.44874 -5.96866 Cd -0.95668 -2.03247 -1.04408 H -5.06175 0.02082 -6.09056 Cd -0.80366 2.83106 -0.38216 H -4.29366 2.45946 -8.42167 Te -7.69413 2.44066 3.52005 Te -3.71534 4.70773 3.02344 Te -3.95643 -4.76005 2.00526 Te -7.85114 -2.37137 3.20019 Cd -3.82009 4.48138 0.26752 Cd -8.00998 2.0829 0.7863 Cd -8.20535 -1.3855 0.64898 Cd -4.13066 -3.83155 -0.59315 Cd -1.11033 4.09537 3.45703 Cd -1.29828 -4.3222 2.3798 Te -1.63716 5.358 -1.22453 Te -2.01613 -4.25049 -2.37239 Cd -8.34732 -0.02211 4.43884 Te -10.12388 0.50111 -0.09533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.42 estimate D2E/DX2 ! ! R2 R(1,3) 2.9179 estimate D2E/DX2 ! ! R3 R(1,11) 2.8169 estimate D2E/DX2 ! ! R4 R(1,13) 2.834 estimate D2E/DX2 ! ! R5 R(1,14) 2.8192 estimate D2E/DX2 ! ! R6 R(2,4) 1.78 estimate D2E/DX2 ! ! R7 R(3,5) 2.853 estimate D2E/DX2 ! ! R8 R(3,7) 2.8551 estimate D2E/DX2 ! ! R9 R(3,9) 2.8561 estimate D2E/DX2 ! ! R10 R(4,6) 1.54 estimate D2E/DX2 ! ! R11 R(4,15) 1.07 estimate D2E/DX2 ! ! R12 R(4,17) 1.07 estimate D2E/DX2 ! ! R13 R(5,16) 2.7394 estimate D2E/DX2 ! ! R14 R(5,18) 2.7272 estimate D2E/DX2 ! ! R15 R(6,8) 1.54 estimate D2E/DX2 ! ! R16 R(6,19) 1.07 estimate D2E/DX2 ! ! R17 R(6,21) 1.07 estimate D2E/DX2 ! ! R18 R(7,24) 2.718 estimate D2E/DX2 ! ! R19 R(7,25) 2.7157 estimate D2E/DX2 ! ! R20 R(8,10) 1.43 estimate D2E/DX2 ! ! R21 R(8,12) 1.2584 estimate D2E/DX2 ! ! R22 R(9,26) 2.7258 estimate D2E/DX2 ! ! R23 R(9,27) 2.7459 estimate D2E/DX2 ! ! R24 R(10,23) 0.96 estimate D2E/DX2 ! ! R25 R(11,20) 2.8215 estimate D2E/DX2 ! ! R26 R(11,22) 2.7986 estimate D2E/DX2 ! ! R27 R(13,28) 2.8324 estimate D2E/DX2 ! ! R28 R(13,29) 2.8356 estimate D2E/DX2 ! ! R29 R(14,30) 2.7893 estimate D2E/DX2 ! ! R30 R(14,31) 2.8243 estimate D2E/DX2 ! ! R31 R(16,22) 2.7599 estimate D2E/DX2 ! ! R32 R(16,32) 2.706 estimate D2E/DX2 ! ! R33 R(18,20) 2.7656 estimate D2E/DX2 ! ! R34 R(18,33) 2.7198 estimate D2E/DX2 ! ! R35 R(20,35) 2.794 estimate D2E/DX2 ! ! R36 R(22,34) 2.791 estimate D2E/DX2 ! ! R37 R(24,29) 2.7751 estimate D2E/DX2 ! ! R38 R(24,36) 2.7085 estimate D2E/DX2 ! ! R39 R(25,28) 2.7672 estimate D2E/DX2 ! ! R40 R(25,32) 2.7109 estimate D2E/DX2 ! ! R41 R(26,31) 2.7648 estimate D2E/DX2 ! ! R42 R(26,33) 2.7199 estimate D2E/DX2 ! ! R43 R(27,30) 2.7579 estimate D2E/DX2 ! ! R44 R(27,36) 2.7018 estimate D2E/DX2 ! ! R45 R(28,34) 2.7856 estimate D2E/DX2 ! ! R46 R(29,37) 2.7835 estimate D2E/DX2 ! ! R47 R(30,37) 2.7918 estimate D2E/DX2 ! ! R48 R(31,35) 2.7951 estimate D2E/DX2 ! ! A1 A(2,1,3) 152.3851 estimate D2E/DX2 ! ! A2 A(2,1,11) 78.3788 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.2597 estimate D2E/DX2 ! ! A4 A(2,1,14) 71.5162 estimate D2E/DX2 ! ! A5 A(3,1,11) 94.395 estimate D2E/DX2 ! ! A6 A(3,1,13) 98.0594 estimate D2E/DX2 ! ! A7 A(3,1,14) 94.1516 estimate D2E/DX2 ! ! A8 A(11,1,13) 114.1278 estimate D2E/DX2 ! ! A9 A(11,1,14) 129.364 estimate D2E/DX2 ! ! A10 A(13,1,14) 113.8417 estimate D2E/DX2 ! ! A11 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A12 A(1,3,5) 105.5194 estimate D2E/DX2 ! ! A13 A(1,3,7) 102.8962 estimate D2E/DX2 ! ! A14 A(1,3,9) 105.4155 estimate D2E/DX2 ! ! A15 A(5,3,7) 113.3093 estimate D2E/DX2 ! ! A16 A(5,3,9) 115.8851 estimate D2E/DX2 ! ! A17 A(7,3,9) 112.3256 estimate D2E/DX2 ! ! A18 A(2,4,6) 109.4712 estimate D2E/DX2 ! ! A19 A(2,4,15) 109.4712 estimate D2E/DX2 ! ! A20 A(2,4,17) 109.4712 estimate D2E/DX2 ! ! A21 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A22 A(6,4,17) 109.4712 estimate D2E/DX2 ! ! A23 A(15,4,17) 109.4712 estimate D2E/DX2 ! ! A24 A(3,5,16) 119.9726 estimate D2E/DX2 ! ! A25 A(3,5,18) 117.7391 estimate D2E/DX2 ! ! A26 A(16,5,18) 119.7518 estimate D2E/DX2 ! ! A27 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A28 A(4,6,19) 109.4712 estimate D2E/DX2 ! ! A29 A(4,6,21) 109.4712 estimate D2E/DX2 ! ! A30 A(8,6,19) 109.4712 estimate D2E/DX2 ! ! A31 A(8,6,21) 109.4712 estimate D2E/DX2 ! ! A32 A(19,6,21) 109.4712 estimate D2E/DX2 ! ! A33 A(3,7,24) 121.2913 estimate D2E/DX2 ! ! A34 A(3,7,25) 120.9455 estimate D2E/DX2 ! ! A35 A(24,7,25) 115.927 estimate D2E/DX2 ! ! A36 A(6,8,10) 120.0 estimate D2E/DX2 ! ! A37 A(6,8,12) 120.0 estimate D2E/DX2 ! ! A38 A(10,8,12) 120.0 estimate D2E/DX2 ! ! A39 A(3,9,26) 117.7011 estimate D2E/DX2 ! ! A40 A(3,9,27) 120.4184 estimate D2E/DX2 ! ! A41 A(26,9,27) 119.328 estimate D2E/DX2 ! ! A42 A(8,10,23) 109.4712 estimate D2E/DX2 ! ! A43 A(1,11,20) 96.5445 estimate D2E/DX2 ! ! A44 A(1,11,22) 104.6692 estimate D2E/DX2 ! ! A45 A(20,11,22) 121.8023 estimate D2E/DX2 ! ! A46 A(1,13,28) 101.1617 estimate D2E/DX2 ! ! A47 A(1,13,29) 100.8221 estimate D2E/DX2 ! ! A48 A(28,13,29) 117.8907 estimate D2E/DX2 ! ! A49 A(1,14,30) 105.7588 estimate D2E/DX2 ! ! A50 A(1,14,31) 96.336 estimate D2E/DX2 ! ! A51 A(30,14,31) 122.1015 estimate D2E/DX2 ! ! A52 A(5,16,22) 85.369 estimate D2E/DX2 ! ! A53 A(5,16,32) 106.3869 estimate D2E/DX2 ! ! A54 A(22,16,32) 95.7331 estimate D2E/DX2 ! ! A55 A(5,18,20) 83.6579 estimate D2E/DX2 ! ! A56 A(5,18,33) 105.3072 estimate D2E/DX2 ! ! A57 A(20,18,33) 97.7804 estimate D2E/DX2 ! ! A58 A(11,20,18) 117.0508 estimate D2E/DX2 ! ! A59 A(11,20,35) 120.6666 estimate D2E/DX2 ! ! A60 A(18,20,35) 120.2011 estimate D2E/DX2 ! ! A61 A(11,22,16) 115.988 estimate D2E/DX2 ! ! A62 A(11,22,34) 118.6262 estimate D2E/DX2 ! ! A63 A(16,22,34) 123.8797 estimate D2E/DX2 ! ! A64 A(7,24,29) 85.118 estimate D2E/DX2 ! ! A65 A(7,24,36) 105.419 estimate D2E/DX2 ! ! A66 A(29,24,36) 100.9235 estimate D2E/DX2 ! ! A67 A(7,25,28) 84.173 estimate D2E/DX2 ! ! A68 A(7,25,32) 105.6349 estimate D2E/DX2 ! ! A69 A(28,25,32) 100.2059 estimate D2E/DX2 ! ! A70 A(9,26,31) 83.4113 estimate D2E/DX2 ! ! A71 A(9,26,33) 105.4249 estimate D2E/DX2 ! ! A72 A(31,26,33) 97.8709 estimate D2E/DX2 ! ! A73 A(9,27,30) 85.7493 estimate D2E/DX2 ! ! A74 A(9,27,36) 106.6515 estimate D2E/DX2 ! ! A75 A(30,27,36) 95.1454 estimate D2E/DX2 ! ! A76 A(13,28,25) 117.9619 estimate D2E/DX2 ! ! A77 A(13,28,34) 121.6893 estimate D2E/DX2 ! ! A78 A(25,28,34) 118.5572 estimate D2E/DX2 ! ! A79 A(13,29,24) 116.6322 estimate D2E/DX2 ! ! A80 A(13,29,37) 123.4286 estimate D2E/DX2 ! ! A81 A(24,29,37) 118.1454 estimate D2E/DX2 ! ! A82 A(14,30,27) 115.4124 estimate D2E/DX2 ! ! A83 A(14,30,37) 117.9217 estimate D2E/DX2 ! ! A84 A(27,30,37) 125.2013 estimate D2E/DX2 ! ! A85 A(14,31,26) 116.9834 estimate D2E/DX2 ! ! A86 A(14,31,35) 120.9572 estimate D2E/DX2 ! ! A87 A(26,31,35) 120.0159 estimate D2E/DX2 ! ! A88 A(16,32,25) 126.7889 estimate D2E/DX2 ! ! A89 A(18,33,26) 129.7134 estimate D2E/DX2 ! ! A90 A(22,34,28) 77.7278 estimate D2E/DX2 ! ! A91 A(20,35,31) 82.2554 estimate D2E/DX2 ! ! A92 A(24,36,27) 126.2158 estimate D2E/DX2 ! ! A93 A(29,37,30) 77.1553 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -141.0288 estimate D2E/DX2 ! ! D2 D(11,1,2,4) -63.9936 estimate D2E/DX2 ! ! D3 D(13,1,2,4) 47.7352 estimate D2E/DX2 ! ! D4 D(14,1,2,4) 157.2873 estimate D2E/DX2 ! ! D5 D(2,1,3,5) 69.9017 estimate D2E/DX2 ! ! D6 D(2,1,3,7) -171.0941 estimate D2E/DX2 ! ! D7 D(2,1,3,9) -53.23 estimate D2E/DX2 ! ! D8 D(11,1,3,5) -3.3038 estimate D2E/DX2 ! ! D9 D(11,1,3,7) 115.7005 estimate D2E/DX2 ! ! D10 D(11,1,3,9) -126.4355 estimate D2E/DX2 ! ! D11 D(13,1,3,5) -118.4514 estimate D2E/DX2 ! ! D12 D(13,1,3,7) 0.5528 estimate D2E/DX2 ! ! D13 D(13,1,3,9) 118.4169 estimate D2E/DX2 ! ! D14 D(14,1,3,5) 126.7396 estimate D2E/DX2 ! ! D15 D(14,1,3,7) -114.2562 estimate D2E/DX2 ! ! D16 D(14,1,3,9) 3.6079 estimate D2E/DX2 ! ! D17 D(2,1,11,20) -88.0369 estimate D2E/DX2 ! ! D18 D(2,1,11,22) 146.6285 estimate D2E/DX2 ! ! D19 D(3,1,11,20) 65.024 estimate D2E/DX2 ! ! D20 D(3,1,11,22) -60.3106 estimate D2E/DX2 ! ! D21 D(13,1,11,20) 165.8893 estimate D2E/DX2 ! ! D22 D(13,1,11,22) 40.5546 estimate D2E/DX2 ! ! D23 D(14,1,11,20) -34.0068 estimate D2E/DX2 ! ! D24 D(14,1,11,22) -159.3415 estimate D2E/DX2 ! ! D25 D(2,1,13,28) -124.1985 estimate D2E/DX2 ! ! D26 D(2,1,13,29) 114.2573 estimate D2E/DX2 ! ! D27 D(3,1,13,28) 59.8919 estimate D2E/DX2 ! ! D28 D(3,1,13,29) -61.6523 estimate D2E/DX2 ! ! D29 D(11,1,13,28) -38.6324 estimate D2E/DX2 ! ! D30 D(11,1,13,29) -160.1766 estimate D2E/DX2 ! ! D31 D(14,1,13,28) 158.0853 estimate D2E/DX2 ! ! D32 D(14,1,13,29) 36.541 estimate D2E/DX2 ! ! D33 D(2,1,14,30) -143.5406 estimate D2E/DX2 ! ! D34 D(2,1,14,31) 90.5218 estimate D2E/DX2 ! ! D35 D(3,1,14,30) 60.61 estimate D2E/DX2 ! ! D36 D(3,1,14,31) -65.3276 estimate D2E/DX2 ! ! D37 D(11,1,14,30) 159.7545 estimate D2E/DX2 ! ! D38 D(11,1,14,31) 33.817 estimate D2E/DX2 ! ! D39 D(13,1,14,30) -40.0955 estimate D2E/DX2 ! ! D40 D(13,1,14,31) -166.0331 estimate D2E/DX2 ! ! D41 D(1,2,4,6) 180.0 estimate D2E/DX2 ! ! D42 D(1,2,4,15) -60.0 estimate D2E/DX2 ! ! D43 D(1,2,4,17) 60.0 estimate D2E/DX2 ! ! D44 D(1,3,5,16) 82.1248 estimate D2E/DX2 ! ! D45 D(1,3,5,18) -79.7765 estimate D2E/DX2 ! ! D46 D(7,3,5,16) -29.7056 estimate D2E/DX2 ! ! D47 D(7,3,5,18) 168.3931 estimate D2E/DX2 ! ! D48 D(9,3,5,16) -161.6827 estimate D2E/DX2 ! ! D49 D(9,3,5,18) 36.416 estimate D2E/DX2 ! ! D50 D(1,3,7,24) 81.1202 estimate D2E/DX2 ! ! D51 D(1,3,7,25) -82.8231 estimate D2E/DX2 ! ! D52 D(5,3,7,24) -165.4559 estimate D2E/DX2 ! ! D53 D(5,3,7,25) 30.6009 estimate D2E/DX2 ! ! D54 D(9,3,7,24) -31.7607 estimate D2E/DX2 ! ! D55 D(9,3,7,25) 164.296 estimate D2E/DX2 ! ! D56 D(1,3,9,26) 80.0004 estimate D2E/DX2 ! ! D57 D(1,3,9,27) -81.7648 estimate D2E/DX2 ! ! D58 D(5,3,9,26) -36.2505 estimate D2E/DX2 ! ! D59 D(5,3,9,27) 161.9843 estimate D2E/DX2 ! ! D60 D(7,3,9,26) -168.6838 estimate D2E/DX2 ! ! D61 D(7,3,9,27) 29.5509 estimate D2E/DX2 ! ! D62 D(2,4,6,8) -180.0 estimate D2E/DX2 ! ! D63 D(2,4,6,19) -60.0 estimate D2E/DX2 ! ! D64 D(2,4,6,21) 60.0 estimate D2E/DX2 ! ! D65 D(15,4,6,8) 60.0 estimate D2E/DX2 ! ! D66 D(15,4,6,19) -180.0 estimate D2E/DX2 ! ! D67 D(15,4,6,21) -60.0 estimate D2E/DX2 ! ! D68 D(17,4,6,8) -60.0 estimate D2E/DX2 ! ! D69 D(17,4,6,19) 60.0 estimate D2E/DX2 ! ! D70 D(17,4,6,21) -180.0 estimate D2E/DX2 ! ! D71 D(3,5,16,22) -58.1972 estimate D2E/DX2 ! ! D72 D(3,5,16,32) 36.4284 estimate D2E/DX2 ! ! D73 D(18,5,16,22) 103.3393 estimate D2E/DX2 ! ! D74 D(18,5,16,32) -162.0351 estimate D2E/DX2 ! ! D75 D(3,5,18,20) 58.5026 estimate D2E/DX2 ! ! D76 D(3,5,18,33) -37.8588 estimate D2E/DX2 ! ! D77 D(16,5,18,20) -103.4401 estimate D2E/DX2 ! ! D78 D(16,5,18,33) 160.1985 estimate D2E/DX2 ! ! D79 D(4,6,8,10) -150.0 estimate D2E/DX2 ! ! D80 D(4,6,8,12) 30.0 estimate D2E/DX2 ! ! D81 D(19,6,8,10) 90.0 estimate D2E/DX2 ! ! D82 D(19,6,8,12) -90.0 estimate D2E/DX2 ! ! D83 D(21,6,8,10) -30.0 estimate D2E/DX2 ! ! D84 D(21,6,8,12) 150.0 estimate D2E/DX2 ! ! D85 D(3,7,24,29) -60.7176 estimate D2E/DX2 ! ! D86 D(3,7,24,36) 39.2873 estimate D2E/DX2 ! ! D87 D(25,7,24,29) 103.9888 estimate D2E/DX2 ! ! D88 D(25,7,24,36) -156.0063 estimate D2E/DX2 ! ! D89 D(3,7,25,28) 61.5728 estimate D2E/DX2 ! ! D90 D(3,7,25,32) -37.4245 estimate D2E/DX2 ! ! D91 D(24,7,25,28) -103.1905 estimate D2E/DX2 ! ! D92 D(24,7,25,32) 157.8121 estimate D2E/DX2 ! ! D93 D(6,8,10,23) 150.0 estimate D2E/DX2 ! ! D94 D(12,8,10,23) -30.0 estimate D2E/DX2 ! ! D95 D(3,9,26,31) -58.7847 estimate D2E/DX2 ! ! D96 D(3,9,26,33) 37.596 estimate D2E/DX2 ! ! D97 D(27,9,26,31) 103.1857 estimate D2E/DX2 ! ! D98 D(27,9,26,33) -160.4337 estimate D2E/DX2 ! ! D99 D(3,9,27,30) 58.0222 estimate D2E/DX2 ! ! D100 D(3,9,27,36) -36.0859 estimate D2E/DX2 ! ! D101 D(26,9,27,30) -103.4494 estimate D2E/DX2 ! ! D102 D(26,9,27,36) 162.4426 estimate D2E/DX2 ! ! D103 D(1,11,20,18) -98.7699 estimate D2E/DX2 ! ! D104 D(1,11,20,35) 64.859 estimate D2E/DX2 ! ! D105 D(22,11,20,18) 13.0114 estimate D2E/DX2 ! ! D106 D(22,11,20,35) 176.6403 estimate D2E/DX2 ! ! D107 D(1,11,22,16) 93.6454 estimate D2E/DX2 ! ! D108 D(1,11,22,34) -72.9081 estimate D2E/DX2 ! ! D109 D(20,11,22,16) -13.869 estimate D2E/DX2 ! ! D110 D(20,11,22,34) 179.5774 estimate D2E/DX2 ! ! D111 D(1,13,28,25) -91.2833 estimate D2E/DX2 ! ! D112 D(1,13,28,34) 73.2479 estimate D2E/DX2 ! ! D113 D(29,13,28,25) 17.4378 estimate D2E/DX2 ! ! D114 D(29,13,28,34) -178.0311 estimate D2E/DX2 ! ! D115 D(1,13,29,24) 91.9177 estimate D2E/DX2 ! ! D116 D(1,13,29,37) -72.5142 estimate D2E/DX2 ! ! D117 D(28,13,29,24) -16.997 estimate D2E/DX2 ! ! D118 D(28,13,29,37) 178.5711 estimate D2E/DX2 ! ! D119 D(1,14,30,27) -93.4481 estimate D2E/DX2 ! ! D120 D(1,14,30,37) 73.4755 estimate D2E/DX2 ! ! D121 D(31,14,30,27) 14.7556 estimate D2E/DX2 ! ! D122 D(31,14,30,37) -178.3208 estimate D2E/DX2 ! ! D123 D(1,14,31,26) 99.1082 estimate D2E/DX2 ! ! D124 D(1,14,31,35) -64.6345 estimate D2E/DX2 ! ! D125 D(30,14,31,26) -13.9855 estimate D2E/DX2 ! ! D126 D(30,14,31,35) -177.7282 estimate D2E/DX2 ! ! D127 D(5,16,22,11) -21.9461 estimate D2E/DX2 ! ! D128 D(5,16,22,34) 143.8214 estimate D2E/DX2 ! ! D129 D(32,16,22,11) -127.9878 estimate D2E/DX2 ! ! D130 D(32,16,22,34) 37.7797 estimate D2E/DX2 ! ! D131 D(5,16,32,25) -52.6672 estimate D2E/DX2 ! ! D132 D(22,16,32,25) 34.1767 estimate D2E/DX2 ! ! D133 D(5,18,20,11) 23.5506 estimate D2E/DX2 ! ! D134 D(5,18,20,35) -140.1585 estimate D2E/DX2 ! ! D135 D(33,18,20,11) 128.1998 estimate D2E/DX2 ! ! D136 D(33,18,20,35) -35.5092 estimate D2E/DX2 ! ! D137 D(5,18,33,26) 51.4475 estimate D2E/DX2 ! ! D138 D(20,18,33,26) -34.0677 estimate D2E/DX2 ! ! D139 D(11,20,35,31) -82.3631 estimate D2E/DX2 ! ! D140 D(18,20,35,31) 80.7522 estimate D2E/DX2 ! ! D141 D(11,22,34,28) 80.3236 estimate D2E/DX2 ! ! D142 D(16,22,34,28) -85.094 estimate D2E/DX2 ! ! D143 D(7,24,29,13) -22.447 estimate D2E/DX2 ! ! D144 D(7,24,29,37) 142.8374 estimate D2E/DX2 ! ! D145 D(36,24,29,13) -127.2374 estimate D2E/DX2 ! ! D146 D(36,24,29,37) 38.047 estimate D2E/DX2 ! ! D147 D(7,24,36,27) -53.6455 estimate D2E/DX2 ! ! D148 D(29,24,36,27) 34.2523 estimate D2E/DX2 ! ! D149 D(7,25,28,13) 22.1163 estimate D2E/DX2 ! ! D150 D(7,25,28,34) -142.9095 estimate D2E/DX2 ! ! D151 D(32,25,28,13) 127.0018 estimate D2E/DX2 ! ! D152 D(32,25,28,34) -38.0239 estimate D2E/DX2 ! ! D153 D(7,25,32,16) 52.8878 estimate D2E/DX2 ! ! D154 D(28,25,32,16) -33.8596 estimate D2E/DX2 ! ! D155 D(9,26,31,14) -23.4148 estimate D2E/DX2 ! ! D156 D(9,26,31,35) 140.4886 estimate D2E/DX2 ! ! D157 D(33,26,31,14) -128.1482 estimate D2E/DX2 ! ! D158 D(33,26,31,35) 35.7552 estimate D2E/DX2 ! ! D159 D(9,26,33,18) -51.3535 estimate D2E/DX2 ! ! D160 D(31,26,33,18) 33.9419 estimate D2E/DX2 ! ! D161 D(9,27,30,14) 21.6965 estimate D2E/DX2 ! ! D162 D(9,27,30,37) -144.1423 estimate D2E/DX2 ! ! D163 D(36,27,30,14) 128.0648 estimate D2E/DX2 ! ! D164 D(36,27,30,37) -37.774 estimate D2E/DX2 ! ! D165 D(9,27,36,24) 52.4183 estimate D2E/DX2 ! ! D166 D(30,27,36,24) -34.673 estimate D2E/DX2 ! ! D167 D(13,28,34,22) -83.5749 estimate D2E/DX2 ! ! D168 D(25,28,34,22) 80.8674 estimate D2E/DX2 ! ! D169 D(13,29,37,30) 84.1833 estimate D2E/DX2 ! ! D170 D(24,29,37,30) -80.0286 estimate D2E/DX2 ! ! D171 D(14,30,37,29) -79.7816 estimate D2E/DX2 ! ! D172 D(27,30,37,29) 85.7354 estimate D2E/DX2 ! ! D173 D(14,31,35,20) 82.4218 estimate D2E/DX2 ! ! D174 D(26,31,35,20) -80.833 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 222 maximum allowed number of steps= 222. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.431194 0.341255 -1.016219 2 16 0 -4.488351 -0.456035 -3.300396 3 52 0 -3.843814 0.012703 1.823047 4 6 0 -4.038114 0.867455 -4.402240 5 48 0 -0.997420 -0.017789 2.015186 6 6 0 -4.074486 0.360089 -5.855807 7 48 0 -5.030235 2.331776 2.991718 8 6 0 -3.684955 1.505131 -6.809088 9 48 0 -5.171791 -2.393688 2.599545 10 8 0 -4.221745 1.546445 -8.133870 11 52 0 -1.727605 0.582929 -1.769414 12 8 0 -2.894278 2.404437 -6.422245 13 52 0 -5.813436 2.809975 -0.852937 14 52 0 -6.126368 -1.908152 -1.135571 15 1 0 -4.729457 1.676287 -4.289387 16 52 0 0.396992 2.339865 2.053891 17 1 0 -3.050850 1.206725 -4.167491 18 52 0 0.291231 -2.342419 1.404405 19 1 0 -3.383143 -0.448743 -5.968659 20 48 0 -0.956684 -2.032470 -1.044078 21 1 0 -5.061750 0.020819 -6.090555 22 48 0 -0.803661 2.831057 -0.382155 23 1 0 -4.293658 2.459460 -8.421674 24 52 0 -7.694133 2.440664 3.520053 25 52 0 -3.715344 4.707728 3.023440 26 52 0 -3.956430 -4.760052 2.005257 27 52 0 -7.851138 -2.371368 3.200192 28 48 0 -3.820088 4.481375 0.267517 29 48 0 -8.009980 2.082900 0.786300 30 48 0 -8.205351 -1.385505 0.648977 31 48 0 -4.130660 -3.831546 -0.593154 32 48 0 -1.110325 4.095369 3.457027 33 48 0 -1.298282 -4.322198 2.379799 34 52 0 -1.637165 5.358002 -1.224533 35 52 0 -2.016132 -4.250488 -2.372394 36 48 0 -8.347321 -0.022106 4.438841 37 52 0 -10.123880 0.501113 -0.095325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.420000 0.000000 3 Te 2.917943 5.185056 0.000000 4 C 3.449135 1.780000 6.286696 0.000000 5 Cd 4.594468 6.374486 2.853035 7.156314 0.000000 6 C 4.852752 2.714308 7.690168 1.540000 8.459531 7 Cd 4.514929 6.903349 2.855081 7.602576 4.768403 8 C 5.955569 4.099089 8.761639 2.514809 9.349328 9 Cd 4.593707 6.247471 2.856080 7.806745 4.838569 10 O 7.222002 5.238653 10.081438 3.797343 10.763199 11 Te 2.816931 3.323412 4.208238 3.514424 3.900927 12 O 5.986981 4.524303 8.637526 2.784079 8.980840 13 Te 2.834049 4.291005 4.343389 4.418451 6.278248 14 Te 2.819165 3.078670 4.201566 4.768221 6.309267 15 H 3.547520 2.362844 6.396384 1.070000 7.519683 16 Te 6.060643 7.768656 4.842872 7.969929 2.739419 17 H 3.547520 2.362844 6.159629 1.070000 6.628839 18 Te 5.946664 6.966921 4.777075 7.922350 2.727192 19 H 5.123394 2.888108 7.818941 2.148263 8.343811 20 Cd 4.208036 4.477587 4.553972 5.402039 3.663290 21 H 5.123394 2.888108 8.006780 2.148263 9.067707 22 Cd 4.445238 5.735681 4.695590 5.520733 3.728366 23 H 7.703666 5.896229 10.542452 4.330778 11.221854 24 Te 5.969260 8.073811 4.857961 8.865901 7.290719 25 Te 5.991442 8.200786 4.847753 8.366158 5.543844 26 Te 5.947945 6.852551 4.777560 8.528278 5.589714 27 Te 6.068976 7.565347 4.861993 9.100885 7.342822 28 Cd 4.377446 6.128181 4.731730 5.908857 5.591448 29 Cd 4.369224 5.962310 4.766288 6.646351 7.422874 30 Cd 4.472007 5.502504 4.728259 6.925063 7.462671 31 Cd 4.204946 4.341794 4.549567 6.049654 5.582596 32 Cd 6.717997 8.819813 5.177839 8.986626 4.360015 33 Cd 6.564744 7.575510 5.057773 8.968568 4.330288 34 Te 5.746107 6.800110 6.536762 6.002282 6.309056 35 Te 5.362447 4.622870 6.254354 5.865324 6.180969 36 Cd 6.725010 8.658852 5.208183 9.875489 7.739197 37 Te 5.768906 6.553457 6.584674 7.464601 9.381674 6 7 8 9 10 6 C 0.000000 7 Cd 9.114807 0.000000 8 C 1.540000 9.927181 0.000000 9 Cd 8.959929 4.743822 10.292416 0.000000 10 O 2.572683 11.182537 1.430000 11.473162 0.000000 11 Te 4.717639 6.052619 5.484522 6.309554 6.903289 12 O 2.427572 9.653512 1.258400 10.469086 2.329803 13 Te 5.835631 3.952651 6.458234 6.277694 7.559232 14 Te 5.624568 6.017724 7.056896 3.885621 8.033556 15 H 2.148263 7.316736 2.732978 8.013597 3.880036 16 Te 9.299298 5.507665 9.793439 7.329093 11.213952 17 H 2.148263 7.512522 2.732978 7.953247 4.149526 18 Te 8.892339 7.258488 9.903290 5.592458 11.245839 19 H 1.070000 9.525364 2.148263 8.966392 3.061399 20 Cd 6.212710 7.206116 7.293382 5.583332 8.586874 21 H 1.070000 9.371724 2.148263 9.019967 2.684824 22 Cd 6.838482 5.431043 7.166965 7.434316 8.568700 23 H 3.322510 11.437848 1.970203 12.074413 0.960000 24 Te 10.263400 2.717968 11.119347 5.529964 12.193074 25 Te 9.893026 2.715713 10.340993 7.261614 11.607572 26 Te 9.382223 7.240179 10.817527 2.725795 11.943375 27 Te 10.185041 5.488216 11.513905 2.745939 12.529275 28 Cd 7.385447 3.675120 7.678192 7.384575 8.908337 29 Cd 7.910358 3.715466 8.759542 5.602054 9.706078 30 Cd 7.900845 5.421068 9.187627 3.744815 10.079874 31 Cd 6.728185 7.186591 8.204669 3.653042 9.262477 32 Cd 10.462669 4.323478 10.896383 7.703158 12.268939 33 Cd 9.871996 7.653579 11.139551 4.332610 12.390514 34 Te 7.236600 6.200624 7.086982 9.338408 8.303431 35 Te 6.134200 9.010256 7.456297 6.174631 8.465446 36 Cd 11.152711 4.317173 12.271349 4.369371 13.324931 37 Te 8.354532 6.231082 9.356410 6.337617 10.027269 11 12 13 14 15 11 Te 0.000000 12 O 5.131068 0.000000 13 Te 4.742750 6.301043 0.000000 14 Te 5.094738 7.549421 4.736932 0.000000 15 H 4.069006 2.906401 3.777493 4.974547 0.000000 16 Te 4.713639 9.092937 6.873141 8.412641 8.182786 17 H 2.809070 2.557918 4.603104 5.324829 1.747303 18 Te 4.765132 9.692087 8.301187 6.915608 8.589328 19 H 4.630207 2.930080 6.534232 5.745772 3.024610 20 Cd 2.821479 7.236373 6.861039 5.171988 6.206507 21 H 5.486780 3.238764 5.981394 5.422750 2.468846 22 Cd 2.798613 6.405885 5.031891 7.166515 5.657899 23 H 7.372826 2.441108 7.727766 8.690349 4.228366 24 Te 8.187130 11.040345 4.774563 6.560863 8.388143 25 Te 6.628462 9.757062 4.798933 8.178036 7.980946 26 Te 6.911096 11.112195 8.301991 4.765162 9.035850 27 Te 8.421551 11.830895 6.886682 4.689162 9.067646 28 Cd 4.870878 7.065672 2.832390 6.936400 5.427785 29 Cd 6.946209 8.845164 2.835584 4.813530 6.057208 30 Cd 7.189196 9.621505 5.057574 2.789255 6.770809 31 Cd 5.161962 8.625221 6.856313 2.824272 6.660099 32 Cd 6.327239 10.180460 6.507479 9.071654 8.885776 33 Cd 6.438987 11.192444 9.039086 6.441727 9.603792 34 Te 4.806911 6.109017 4.906299 8.541537 5.701809 35 Te 4.879422 7.839673 8.159560 4.889817 6.794384 36 Cd 9.095555 12.393021 6.514918 6.289981 9.599763 37 Te 8.561933 9.793861 4.948206 4.781921 6.933325 16 17 18 19 20 16 Te 0.000000 17 H 7.202584 0.000000 18 Te 4.728297 7.403509 0.000000 19 H 9.296616 2.468846 8.452757 0.000000 20 Cd 5.526948 4.963227 2.765579 5.713790 0.000000 21 H 10.075110 3.024610 9.508613 1.747303 6.821620 22 Cd 2.759920 4.692236 5.581705 6.972793 4.910748 23 H 11.478413 4.605648 11.858797 3.912028 9.259684 24 Te 8.223509 9.065375 9.545673 10.815219 9.286196 25 Te 4.843357 8.025463 8.269128 10.370988 8.341773 26 Te 8.328474 8.632805 4.924286 9.082917 5.073128 27 Te 9.567726 9.493591 8.338097 10.379176 8.103221 28 Cd 5.055785 5.566360 8.047336 7.961588 7.235299 29 Cd 8.505880 7.064043 9.427385 8.570082 8.368724 30 Cd 9.479054 7.515777 8.583604 8.241622 7.471826 31 Cd 8.098938 6.271048 5.075515 6.395169 3.676157 32 Cd 2.706029 8.381121 6.900923 10.707858 7.604865 33 Cd 6.882096 8.746855 2.719829 9.436474 4.133095 34 Te 4.898470 5.281346 8.362207 7.698927 7.423927 35 Te 8.297465 5.837310 4.819633 5.408799 2.794004 36 Cd 9.366424 10.179960 9.445434 11.538680 9.419421 37 Te 10.894443 8.191958 10.899972 8.990874 9.558068 21 22 23 24 25 21 H 0.000000 22 Cd 7.656017 0.000000 23 H 3.459921 8.772230 0.000000 24 Te 10.254213 7.928319 12.416458 0.000000 25 Te 10.336578 4.857764 11.678176 4.606188 0.000000 26 Te 9.466818 8.559476 12.686843 8.253202 9.525423 27 Te 9.991058 9.463899 13.079004 4.825206 8.200588 28 Cd 7.865328 3.499208 8.933894 5.454514 2.767185 29 Cd 7.761146 7.338669 9.936782 2.775096 5.508032 30 Cd 7.568440 8.580655 10.600086 4.810819 7.932574 31 Cd 6.777099 7.450082 10.044355 8.304061 9.282858 32 Cd 11.107297 4.053622 12.406182 6.788855 2.710923 33 Cd 10.235838 7.683885 13.100953 9.377813 9.369953 34 Te 7.993215 2.791018 8.201058 8.228537 4.773568 35 Te 6.429975 7.455160 9.316884 10.570343 10.594904 36 Cd 11.030186 9.396241 13.710696 2.708516 6.769779 37 Te 7.861210 9.611316 10.351555 4.768279 8.275968 26 27 28 29 30 26 Te 0.000000 27 Te 4.722546 0.000000 28 Cd 9.404377 8.474080 0.000000 29 Cd 8.046311 5.068787 4.855617 0.000000 30 Cd 5.592888 2.757914 7.334598 3.476616 0.000000 31 Cd 2.764818 5.510314 8.363126 7.206434 4.912140 32 Cd 9.414162 9.344689 4.202950 7.667336 9.394920 33 Cd 2.719880 6.886124 9.398092 9.413362 7.702435 34 Te 10.871318 10.859780 2.785649 7.441943 9.598229 35 Te 4.815417 8.284450 9.298862 9.274447 7.459441 36 Cd 6.902926 2.701755 7.627393 4.229172 4.030146 37 Te 8.374351 4.927163 7.464043 2.783503 2.791785 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.400127 0.000000 33 Cd 4.135402 8.488297 0.000000 34 Te 9.542744 4.877377 10.335004 0.000000 35 Te 2.795073 10.220371 4.806640 9.684229 0.000000 36 Cd 7.590326 8.384013 8.509959 10.297842 10.215483 37 Te 7.412048 10.333540 10.357690 9.843212 9.669454 36 37 36 Cd 0.000000 37 Te 4.897814 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.122636 0.115760 1.778529 2 16 0 0.256925 1.271020 3.900731 3 52 0 -0.119912 0.068840 -1.128938 4 6 0 1.436424 0.448949 4.950197 5 48 0 2.350306 1.098448 -2.117745 6 6 0 1.521881 1.184115 6.300689 7 48 0 -0.494171 -2.704940 -1.692464 8 6 0 2.542346 0.472885 7.208655 9 48 0 -2.443808 1.619628 -1.722027 10 8 0 2.377147 0.500681 8.628808 11 52 0 2.786253 1.032183 1.758179 12 8 0 3.521588 -0.132753 6.700857 13 52 0 -0.141468 -2.667259 2.244240 14 52 0 -2.264512 1.566410 2.159090 15 1 0 1.125140 -0.561688 5.113338 16 52 0 4.532323 -0.544629 -2.326339 17 1 0 2.397358 0.454623 4.479587 18 52 0 2.689070 3.804517 -2.116249 19 1 0 1.833165 2.194752 6.137549 20 48 0 2.251272 3.549938 0.602564 21 1 0 0.560947 1.178441 6.771300 22 48 0 4.206992 -0.949280 0.384302 23 1 0 2.746549 -0.299379 9.009657 24 52 0 -2.930838 -3.881399 -1.435669 25 52 0 1.626250 -4.392334 -1.870252 26 52 0 -2.190607 4.333637 -1.719539 27 52 0 -4.945258 0.502006 -1.538055 28 48 0 2.054035 -3.680746 0.769436 29 48 0 -2.748410 -3.131754 1.230022 30 48 0 -4.294000 -0.020724 1.090387 31 48 0 -1.392386 3.938150 0.897837 32 48 0 3.593354 -2.969217 -3.076212 33 48 0 0.261501 4.832410 -2.785437 34 52 0 4.676680 -3.386328 1.661005 35 52 0 0.709400 5.442878 1.961194 36 48 0 -4.710495 -2.060905 -2.360159 37 52 0 -5.067678 -2.290967 2.519192 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0118701 0.0115681 0.0089348 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3543.3359206972 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. Warning! Te atom 25 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13444 LenP2D= 34124. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 1 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1008.20763646 A.U. after 32 cycles Convg = 0.7822D-08 -V/T = 2.2133 = 0.0000 = 0.0000 = 0.5000 = 0.7561 S= 0.5030 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7561, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.18028 -19.14528 -10.34357 -10.20616 -10.20206 Alpha occ. eigenvalues -- -1.09568 -1.01696 -0.82778 -0.74133 -0.71743 Alpha occ. eigenvalues -- -0.71701 -0.71679 -0.71600 -0.71513 -0.71442 Alpha occ. eigenvalues -- -0.70641 -0.70605 -0.70589 -0.70543 -0.70527 Alpha occ. eigenvalues -- -0.70492 -0.70396 -0.70342 -0.70294 -0.69707 Alpha occ. eigenvalues -- -0.69592 -0.69504 -0.69473 -0.69406 -0.69275 Alpha occ. eigenvalues -- -0.69166 -0.68683 -0.68651 -0.68558 -0.68545 Alpha occ. eigenvalues -- -0.68487 -0.68404 -0.68393 -0.68252 -0.66828 Alpha occ. eigenvalues -- -0.66553 -0.66465 -0.66445 -0.66365 -0.66283 Alpha occ. eigenvalues -- -0.66263 -0.66216 -0.66173 -0.66145 -0.66052 Alpha occ. eigenvalues -- -0.66031 -0.65865 -0.65705 -0.65587 -0.65555 Alpha occ. eigenvalues -- -0.65527 -0.65467 -0.65458 -0.65426 -0.65398 Alpha occ. eigenvalues -- -0.65342 -0.65329 -0.65255 -0.65220 -0.65190 Alpha occ. eigenvalues -- -0.65177 -0.65149 -0.65128 -0.65107 -0.65068 Alpha occ. eigenvalues -- -0.65011 -0.64981 -0.64831 -0.64661 -0.62661 Alpha occ. eigenvalues -- -0.62125 -0.61107 -0.61006 -0.60369 -0.60327 Alpha occ. eigenvalues -- -0.60206 -0.59836 -0.59019 -0.57804 -0.57157 Alpha occ. eigenvalues -- -0.56693 -0.54398 -0.54082 -0.53829 -0.50085 Alpha occ. eigenvalues -- -0.49217 -0.46095 -0.43001 -0.40860 -0.38866 Alpha occ. eigenvalues -- -0.37952 -0.36944 -0.36829 -0.36801 -0.36347 Alpha occ. eigenvalues -- -0.34749 -0.34667 -0.33979 -0.33727 -0.33562 Alpha occ. eigenvalues -- -0.33020 -0.32800 -0.32277 -0.31941 -0.31461 Alpha occ. eigenvalues -- -0.31411 -0.29744 -0.29694 -0.29234 -0.28390 Alpha occ. eigenvalues -- -0.28065 -0.27852 -0.27691 -0.27520 -0.27130 Alpha occ. eigenvalues -- -0.26793 -0.26338 -0.25750 -0.25660 -0.25281 Alpha occ. eigenvalues -- -0.24323 -0.24101 -0.23792 -0.23379 -0.23203 Alpha occ. eigenvalues -- -0.22743 -0.22289 -0.22174 -0.21957 -0.21756 Alpha occ. eigenvalues -- -0.21549 -0.21416 -0.19235 -0.18684 -0.18413 Alpha virt. eigenvalues -- -0.14800 -0.13795 -0.13701 -0.08636 -0.08558 Alpha virt. eigenvalues -- -0.07649 -0.07486 -0.07058 -0.06891 -0.05581 Alpha virt. eigenvalues -- -0.05334 -0.05067 -0.04838 -0.03779 -0.03635 Alpha virt. eigenvalues -- -0.03407 -0.03365 -0.03229 -0.02770 -0.02557 Alpha virt. eigenvalues -- -0.02374 -0.02226 -0.02051 -0.01587 -0.01363 Alpha virt. eigenvalues -- 0.00367 0.00592 0.01172 0.02039 0.02150 Alpha virt. eigenvalues -- 0.02241 0.02678 0.02905 0.03105 0.04116 Alpha virt. eigenvalues -- 0.05005 0.05246 0.05828 0.06033 0.06201 Alpha virt. eigenvalues -- 0.06261 0.06470 0.06552 0.06727 0.07378 Alpha virt. eigenvalues -- 0.07681 0.07708 0.08281 0.09020 0.09438 Alpha virt. eigenvalues -- 0.09501 0.09857 0.09901 0.10562 0.11269 Alpha virt. eigenvalues -- 0.11689 0.11783 0.12018 0.12479 0.12740 Alpha virt. eigenvalues -- 0.13069 0.13701 0.14286 0.14421 0.14618 Alpha virt. eigenvalues -- 0.15624 0.15701 0.15904 0.16073 0.16589 Alpha virt. eigenvalues -- 0.16876 0.17107 0.17234 0.17598 0.17649 Alpha virt. eigenvalues -- 0.17845 0.18365 0.18579 0.18731 0.19014 Alpha virt. eigenvalues -- 0.19176 0.19235 0.20267 0.20654 0.20694 Alpha virt. eigenvalues -- 0.20995 0.21035 0.21306 0.21490 0.21516 Alpha virt. eigenvalues -- 0.22419 0.22962 0.23782 0.24267 0.25051 Alpha virt. eigenvalues -- 0.25700 0.26524 0.26989 0.28753 0.29910 Alpha virt. eigenvalues -- 0.30433 0.30707 0.31654 0.33326 0.33685 Alpha virt. eigenvalues -- 0.33730 0.35569 0.36125 0.36631 0.37301 Alpha virt. eigenvalues -- 0.37581 0.37870 0.38715 0.39580 0.39770 Alpha virt. eigenvalues -- 0.40195 0.40717 0.41311 0.41850 0.41942 Alpha virt. eigenvalues -- 0.42857 0.43495 0.43774 0.44147 0.44558 Alpha virt. eigenvalues -- 0.44685 0.45226 0.45386 0.45781 0.46148 Alpha virt. eigenvalues -- 0.46185 0.46729 0.47436 0.47712 0.47861 Alpha virt. eigenvalues -- 0.48099 0.48867 0.49212 0.49428 0.49662 Alpha virt. eigenvalues -- 0.49928 0.50209 0.50887 0.51959 0.52109 Alpha virt. eigenvalues -- 0.52252 0.52700 0.52765 0.53023 0.53058 Alpha virt. eigenvalues -- 0.53517 0.53905 0.54055 0.54900 0.55201 Alpha virt. eigenvalues -- 0.55409 0.55914 0.56484 0.56934 0.57198 Alpha virt. eigenvalues -- 0.57966 0.58477 0.59349 0.59563 0.59621 Alpha virt. eigenvalues -- 0.60333 0.60516 0.60930 0.61117 0.61250 Alpha virt. eigenvalues -- 0.61587 0.62068 0.62469 0.62608 0.62691 Alpha virt. eigenvalues -- 0.63231 0.64100 0.64126 0.64457 0.65379 Alpha virt. eigenvalues -- 0.65799 0.66067 0.66267 0.66618 0.66824 Alpha virt. eigenvalues -- 0.67271 0.67412 0.67682 0.67840 0.68079 Alpha virt. eigenvalues -- 0.68703 0.68849 0.69123 0.69525 0.69863 Alpha virt. eigenvalues -- 0.69960 0.70433 0.70865 0.71309 0.71416 Alpha virt. eigenvalues -- 0.71818 0.72324 0.72924 0.73227 0.73684 Alpha virt. eigenvalues -- 0.74053 0.74489 0.74733 0.75235 0.75837 Alpha virt. eigenvalues -- 0.76756 0.76942 0.77932 0.79201 0.79655 Alpha virt. eigenvalues -- 0.81015 0.81822 0.83449 0.83808 0.85111 Alpha virt. eigenvalues -- 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16.14707 Beta virt. eigenvalues -- 16.22470 16.44286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cd 11.167685 0.200539 0.035190 -0.036604 -0.015426 -0.002143 2 S 0.200539 5.927435 0.001095 0.176952 -0.000056 -0.072963 3 Te 0.035190 0.001095 6.050642 -0.000112 0.220388 -0.000003 4 C -0.036604 0.176952 -0.000112 5.814249 0.000080 0.153858 5 Cd -0.015426 -0.000056 0.220388 0.000080 11.204404 -0.000018 6 C -0.002143 -0.072963 -0.000003 0.153858 -0.000018 5.632790 7 Cd -0.026458 -0.000037 0.221350 -0.000059 -0.015465 -0.000004 8 C -0.002308 0.008561 0.000000 -0.044818 0.000000 0.137507 9 Cd -0.020944 0.000394 0.219924 -0.000088 -0.013693 -0.000005 10 O 0.000052 -0.000057 0.000000 0.002301 0.000000 -0.067791 11 Te 0.186016 -0.055757 -0.057046 -0.038665 0.017954 0.000324 12 O 0.001104 0.000469 0.000000 0.014981 0.000001 -0.084198 13 Te 0.234535 -0.014431 -0.045732 -0.003596 -0.000686 0.000046 14 Te 0.150212 -0.114831 -0.057962 0.011648 0.000154 -0.000554 15 H 0.010539 -0.062767 0.000003 0.352715 0.000010 -0.038509 16 Te -0.005281 0.000000 -0.018529 -0.000001 0.250987 0.000000 17 H 0.007729 -0.054233 0.000019 0.347672 0.000054 -0.033420 18 Te -0.004598 0.000019 -0.020872 0.000000 0.253805 0.000000 19 H 0.001636 0.000484 0.000000 -0.032938 0.000002 0.380793 20 Cd -0.047752 0.000397 -0.011997 0.000613 -0.056422 0.000238 21 H 0.001392 -0.000774 0.000000 -0.040970 0.000000 0.347381 22 Cd -0.038502 0.002037 -0.009976 0.000615 -0.054401 -0.000001 23 H -0.000012 0.000004 0.000000 -0.000590 0.000000 0.006687 24 Te -0.007978 0.000000 -0.017760 0.000000 -0.000792 0.000000 25 Te -0.007323 0.000000 -0.018354 0.000000 -0.007852 0.000000 26 Te -0.005932 -0.000004 -0.020913 0.000000 -0.007890 0.000000 27 Te -0.005431 0.000001 -0.017726 0.000000 -0.000778 0.000000 28 Cd -0.044265 -0.000295 -0.010557 0.000009 -0.002656 0.000015 29 Cd -0.047549 -0.000349 -0.009879 0.000120 -0.000234 -0.000031 30 Cd -0.044140 0.001803 -0.007659 -0.000361 0.000003 -0.000029 31 Cd -0.045577 0.000618 -0.011548 0.000577 -0.002908 -0.000276 32 Cd 0.000640 -0.000012 -0.005373 -0.000004 -0.053678 0.000000 33 Cd 0.000560 0.000011 -0.005929 0.000004 -0.055225 -0.000001 34 Te -0.010899 0.000035 0.000015 0.000156 -0.002144 0.000006 35 Te -0.010922 0.001186 -0.000088 -0.000071 -0.002616 0.000077 36 Cd 0.001098 -0.000014 -0.005398 0.000001 -0.000167 0.000000 37 Te -0.010418 0.000027 0.000010 0.000003 -0.000008 -0.000001 7 8 9 10 11 12 1 Cd -0.026458 -0.002308 -0.020944 0.000052 0.186016 0.001104 2 S -0.000037 0.008561 0.000394 -0.000057 -0.055757 0.000469 3 Te 0.221350 0.000000 0.219924 0.000000 -0.057046 0.000000 4 C -0.000059 -0.044818 -0.000088 0.002301 -0.038665 0.014981 5 Cd -0.015465 0.000000 -0.013693 0.000000 0.017954 0.000001 6 C -0.000004 0.137507 -0.000005 -0.067791 0.000324 -0.084198 7 Cd 11.211814 0.000000 -0.016251 0.000000 -0.000942 0.000000 8 C 0.000000 4.848756 0.000000 0.288821 0.000533 0.619319 9 Cd -0.016251 0.000000 11.205086 0.000000 0.000549 0.000000 10 O 0.000000 0.288821 0.000000 8.053557 0.000000 -0.080667 11 Te -0.000942 0.000533 0.000549 0.000000 5.893065 -0.000018 12 O 0.000000 0.619319 0.000000 -0.080667 -0.000018 7.791684 13 Te 0.014613 -0.000002 -0.000757 0.000000 -0.012251 -0.000006 14 Te -0.001154 0.000041 0.019314 0.000000 0.000535 0.000000 15 H 0.000028 -0.004018 0.000009 -0.000055 0.001226 -0.002493 16 Te -0.007777 0.000000 -0.000809 0.000000 -0.026320 0.000000 17 H 0.000012 -0.000503 0.000008 0.000094 0.003847 0.003061 18 Te -0.001032 0.000000 -0.008174 0.000000 -0.024096 0.000000 19 H 0.000000 -0.027955 0.000001 0.000031 0.000610 -0.002470 20 Cd -0.000565 0.000033 -0.002341 -0.000001 0.240399 -0.000018 21 H 0.000000 -0.012585 0.000000 0.004999 -0.000086 0.002433 22 Cd -0.003687 0.000070 -0.000462 0.000007 0.227397 0.000486 23 H 0.000000 -0.034231 0.000000 0.255743 0.000000 0.001222 24 Te 0.259937 0.000000 -0.007770 0.000000 -0.000006 0.000000 25 Te 0.254047 0.000000 -0.000846 0.000000 0.000046 0.000000 26 Te -0.001044 0.000000 0.250744 0.000000 0.000039 0.000000 27 Te -0.007836 0.000000 0.252299 0.000000 -0.000004 0.000000 28 Cd -0.054946 0.000010 -0.000455 0.000000 -0.008650 -0.000004 29 Cd -0.052221 0.000001 -0.002485 0.000000 0.000368 0.000000 30 Cd -0.002185 0.000001 -0.045310 0.000000 -0.000199 0.000000 31 Cd -0.000596 0.000043 -0.055007 -0.000001 -0.008573 -0.000001 32 Cd -0.056446 0.000000 -0.000124 0.000000 -0.000266 0.000000 33 Cd -0.000165 0.000000 -0.054541 0.000000 -0.000126 0.000000 34 Te -0.002798 -0.000009 -0.000012 0.000000 -0.017805 -0.000003 35 Te -0.000012 -0.000001 -0.002487 0.000000 -0.016858 0.000000 36 Cd -0.057469 0.000000 -0.052627 0.000000 -0.000018 0.000000 37 Te -0.002654 0.000000 -0.002039 0.000000 -0.000001 0.000000 13 14 15 16 17 18 1 Cd 0.234535 0.150212 0.010539 -0.005281 0.007729 -0.004598 2 S -0.014431 -0.114831 -0.062767 0.000000 -0.054233 0.000019 3 Te -0.045732 -0.057962 0.000003 -0.018529 0.000019 -0.020872 4 C -0.003596 0.011648 0.352715 -0.000001 0.347672 0.000000 5 Cd -0.000686 0.000154 0.000010 0.250987 0.000054 0.253805 6 C 0.000046 -0.000554 -0.038509 0.000000 -0.033420 0.000000 7 Cd 0.014613 -0.001154 0.000028 -0.007777 0.000012 -0.001032 8 C -0.000002 0.000041 -0.004018 0.000000 -0.000503 0.000000 9 Cd -0.000757 0.019314 0.000009 -0.000809 0.000008 -0.008174 10 O 0.000000 0.000000 -0.000055 0.000000 0.000094 0.000000 11 Te -0.012251 0.000535 0.001226 -0.026320 0.003847 -0.024096 12 O -0.000006 0.000000 -0.002493 0.000000 0.003061 0.000000 13 Te 5.735648 -0.012189 0.002274 0.000046 0.000027 -0.000005 14 Te -0.012189 5.869873 -0.000026 -0.000005 -0.000064 0.000009 15 H 0.002274 -0.000026 0.466893 0.000000 -0.008175 0.000000 16 Te 0.000046 -0.000005 0.000000 5.617566 0.000000 -0.014915 17 H 0.000027 -0.000064 -0.008175 0.000000 0.415288 0.000000 18 Te -0.000005 0.000009 0.000000 -0.014915 0.000000 5.617958 19 H -0.000004 -0.000013 0.002757 0.000000 -0.001284 0.000000 20 Cd 0.000128 -0.007399 0.000034 -0.001733 -0.000093 0.151881 21 H 0.000002 -0.000071 -0.003138 0.000000 0.002611 0.000000 22 Cd -0.008605 -0.000319 -0.000022 0.155732 -0.000328 -0.001336 23 H 0.000000 0.000000 0.000002 0.000000 0.000009 0.000000 24 Te -0.023687 0.000031 0.000000 -0.000002 0.000000 0.000000 25 Te -0.022983 -0.000006 0.000000 -0.021438 0.000000 -0.000002 26 Te -0.000005 -0.023337 0.000000 -0.000002 0.000000 -0.018396 27 Te 0.000041 -0.027123 0.000000 0.000000 0.000000 -0.000002 28 Cd 0.253867 0.000181 0.000228 -0.012497 -0.000113 -0.000075 29 Cd 0.252646 -0.008025 -0.000074 -0.000027 0.000004 -0.000013 30 Cd -0.008774 0.244103 0.000011 -0.000015 0.000020 -0.000054 31 Cd 0.000157 0.246572 0.000037 -0.000074 -0.000022 -0.011468 32 Cd -0.000205 -0.000021 0.000001 0.306724 0.000001 0.000399 33 Cd -0.000022 -0.000156 0.000000 0.000375 -0.000001 0.307525 34 Te -0.015183 -0.000002 -0.000007 -0.021455 -0.000129 0.000000 35 Te -0.000002 -0.015014 -0.000002 0.000001 -0.000022 -0.024955 36 Cd -0.000189 -0.000366 0.000000 -0.000006 0.000000 -0.000008 37 Te -0.014358 -0.018938 -0.000001 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 Cd 0.001636 -0.047752 0.001392 -0.038502 -0.000012 -0.007978 2 S 0.000484 0.000397 -0.000774 0.002037 0.000004 0.000000 3 Te 0.000000 -0.011997 0.000000 -0.009976 0.000000 -0.017760 4 C -0.032938 0.000613 -0.040970 0.000615 -0.000590 0.000000 5 Cd 0.000002 -0.056422 0.000000 -0.054401 0.000000 -0.000792 6 C 0.380793 0.000238 0.347381 -0.000001 0.006687 0.000000 7 Cd 0.000000 -0.000565 0.000000 -0.003687 0.000000 0.259937 8 C -0.027955 0.000033 -0.012585 0.000070 -0.034231 0.000000 9 Cd 0.000001 -0.002341 0.000000 -0.000462 0.000000 -0.007770 10 O 0.000031 -0.000001 0.004999 0.000007 0.255743 0.000000 11 Te 0.000610 0.240399 -0.000086 0.227397 0.000000 -0.000006 12 O -0.002470 -0.000018 0.002433 0.000486 0.001222 0.000000 13 Te -0.000004 0.000128 0.000002 -0.008605 0.000000 -0.023687 14 Te -0.000013 -0.007399 -0.000071 -0.000319 0.000000 0.000031 15 H 0.002757 0.000034 -0.003138 -0.000022 0.000002 0.000000 16 Te 0.000000 -0.001733 0.000000 0.155732 0.000000 -0.000002 17 H -0.001284 -0.000093 0.002611 -0.000328 0.000009 0.000000 18 Te 0.000000 0.151881 0.000000 -0.001336 0.000000 0.000000 19 H 0.429914 0.000264 -0.014847 -0.000014 -0.000026 0.000000 20 Cd 0.000264 11.286141 -0.000041 -0.012546 0.000000 -0.000016 21 H -0.014847 -0.000041 0.473922 0.000006 0.000030 0.000000 22 Cd -0.000014 -0.012546 0.000006 11.303771 0.000000 -0.000086 23 H -0.000026 0.000000 0.000030 0.000000 0.387776 0.000000 24 Te 0.000000 -0.000016 0.000000 -0.000086 0.000000 5.627529 25 Te 0.000000 -0.000054 0.000000 -0.014681 0.000000 -0.019280 26 Te 0.000000 -0.011833 0.000000 -0.000043 0.000000 -0.000002 27 Te 0.000000 -0.000053 0.000000 -0.000015 0.000000 -0.022063 28 Cd 0.000002 -0.000213 -0.000003 -0.046437 0.000000 -0.002421 29 Cd -0.000001 -0.000439 0.000002 -0.000268 0.000000 0.143898 30 Cd -0.000002 -0.000566 0.000004 -0.000248 0.000000 -0.015205 31 Cd 0.000040 -0.040801 -0.000011 -0.000549 0.000000 -0.000051 32 Cd 0.000000 -0.000846 0.000000 -0.041640 0.000000 0.000532 33 Cd 0.000000 -0.035857 0.000000 -0.000762 0.000000 -0.000008 34 Te 0.000000 -0.000245 0.000000 0.355292 0.000000 0.000001 35 Te 0.000005 0.353316 0.000003 -0.000292 0.000000 0.000000 36 Cd 0.000000 -0.000029 0.000000 -0.000039 0.000000 0.310892 37 Te 0.000000 -0.000021 0.000000 -0.000017 0.000000 -0.027491 25 26 27 28 29 30 1 Cd -0.007323 -0.005932 -0.005431 -0.044265 -0.047549 -0.044140 2 S 0.000000 -0.000004 0.000001 -0.000295 -0.000349 0.001803 3 Te -0.018354 -0.020913 -0.017726 -0.010557 -0.009879 -0.007659 4 C 0.000000 0.000000 0.000000 0.000009 0.000120 -0.000361 5 Cd -0.007852 -0.007890 -0.000778 -0.002656 -0.000234 0.000003 6 C 0.000000 0.000000 0.000000 0.000015 -0.000031 -0.000029 7 Cd 0.254047 -0.001044 -0.007836 -0.054946 -0.052221 -0.002185 8 C 0.000000 0.000000 0.000000 0.000010 0.000001 0.000001 9 Cd -0.000846 0.250744 0.252299 -0.000455 -0.002485 -0.045310 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 Te 0.000046 0.000039 -0.000004 -0.008650 0.000368 -0.000199 12 O 0.000000 0.000000 0.000000 -0.000004 0.000000 0.000000 13 Te -0.022983 -0.000005 0.000041 0.253867 0.252646 -0.008774 14 Te -0.000006 -0.023337 -0.027123 0.000181 -0.008025 0.244103 15 H 0.000000 0.000000 0.000000 0.000228 -0.000074 0.000011 16 Te -0.021438 -0.000002 0.000000 -0.012497 -0.000027 -0.000015 17 H 0.000000 0.000000 0.000000 -0.000113 0.000004 0.000020 18 Te -0.000002 -0.018396 -0.000002 -0.000075 -0.000013 -0.000054 19 H 0.000000 0.000000 0.000000 0.000002 -0.000001 -0.000002 20 Cd -0.000054 -0.011833 -0.000053 -0.000213 -0.000439 -0.000566 21 H 0.000000 0.000000 0.000000 -0.000003 0.000002 0.000004 22 Cd -0.014681 -0.000043 -0.000015 -0.046437 -0.000268 -0.000248 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 Te -0.019280 -0.000002 -0.022063 -0.002421 0.143898 -0.015205 25 Te 5.623288 0.000000 -0.000002 0.146348 -0.002174 -0.000084 26 Te 0.000000 5.618912 -0.014965 -0.000014 -0.000069 -0.002060 27 Te -0.000002 -0.014965 5.620991 -0.000022 -0.012966 0.148869 28 Cd 0.146348 -0.000014 -0.000022 11.302900 -0.012203 -0.000268 29 Cd -0.002174 -0.000069 -0.012966 -0.012203 11.297442 -0.045987 30 Cd -0.000084 -0.002060 0.148869 -0.000268 -0.045987 11.309306 31 Cd -0.000015 0.149810 -0.001439 -0.000495 -0.000083 -0.012350 32 Cd 0.312476 -0.000008 -0.000005 -0.031505 -0.000827 -0.000043 33 Cd -0.000009 0.307495 0.000390 -0.000035 -0.000033 -0.000780 34 Te -0.027153 0.000000 0.000000 0.351711 -0.000372 -0.000018 35 Te 0.000000 -0.025522 0.000000 -0.000029 -0.000026 -0.000340 36 Cd 0.000528 0.000445 0.305930 -0.000796 -0.029790 -0.041925 37 Te 0.000000 0.000000 -0.020161 -0.000361 0.355843 0.355525 31 32 33 34 35 36 1 Cd -0.045577 0.000640 0.000560 -0.010899 -0.010922 0.001098 2 S 0.000618 -0.000012 0.000011 0.000035 0.001186 -0.000014 3 Te -0.011548 -0.005373 -0.005929 0.000015 -0.000088 -0.005398 4 C 0.000577 -0.000004 0.000004 0.000156 -0.000071 0.000001 5 Cd -0.002908 -0.053678 -0.055225 -0.002144 -0.002616 -0.000167 6 C -0.000276 0.000000 -0.000001 0.000006 0.000077 0.000000 7 Cd -0.000596 -0.056446 -0.000165 -0.002798 -0.000012 -0.057469 8 C 0.000043 0.000000 0.000000 -0.000009 -0.000001 0.000000 9 Cd -0.055007 -0.000124 -0.054541 -0.000012 -0.002487 -0.052627 10 O -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 11 Te -0.008573 -0.000266 -0.000126 -0.017805 -0.016858 -0.000018 12 O -0.000001 0.000000 0.000000 -0.000003 0.000000 0.000000 13 Te 0.000157 -0.000205 -0.000022 -0.015183 -0.000002 -0.000189 14 Te 0.246572 -0.000021 -0.000156 -0.000002 -0.015014 -0.000366 15 H 0.000037 0.000001 0.000000 -0.000007 -0.000002 0.000000 16 Te -0.000074 0.306724 0.000375 -0.021455 0.000001 -0.000006 17 H -0.000022 0.000001 -0.000001 -0.000129 -0.000022 0.000000 18 Te -0.011468 0.000399 0.307525 0.000000 -0.024955 -0.000008 19 H 0.000040 0.000000 0.000000 0.000000 0.000005 0.000000 20 Cd -0.040801 -0.000846 -0.035857 -0.000245 0.353316 -0.000029 21 H -0.000011 0.000000 0.000000 0.000000 0.000003 0.000000 22 Cd -0.000549 -0.041640 -0.000762 0.355292 -0.000292 -0.000039 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 Te -0.000051 0.000532 -0.000008 0.000001 0.000000 0.310892 25 Te -0.000015 0.312476 -0.000009 -0.027153 0.000000 0.000528 26 Te 0.149810 -0.000008 0.307495 0.000000 -0.025522 0.000445 27 Te -0.001439 -0.000005 0.000390 0.000000 0.000000 0.305930 28 Cd -0.000495 -0.031505 -0.000035 0.351711 -0.000029 -0.000796 29 Cd -0.000083 -0.000827 -0.000033 -0.000372 -0.000026 -0.029790 30 Cd -0.012350 -0.000043 -0.000780 -0.000018 -0.000340 -0.041925 31 Cd 11.288812 -0.000030 -0.035230 -0.000023 0.347383 -0.000790 32 Cd -0.000030 11.289931 -0.000221 0.000475 -0.000001 -0.000223 33 Cd -0.035230 -0.000221 11.289965 -0.000001 0.001316 -0.000214 34 Te -0.000023 0.000475 -0.000001 5.704741 0.000000 -0.000001 35 Te 0.347383 -0.000001 0.001316 0.000000 5.717997 -0.000001 36 Cd -0.000790 -0.000223 -0.000214 -0.000001 -0.000001 11.296800 37 Te -0.000170 -0.000001 -0.000001 0.000000 0.000000 0.000095 37 1 Cd -0.010418 2 S 0.000027 3 Te 0.000010 4 C 0.000003 5 Cd -0.000008 6 C -0.000001 7 Cd -0.002654 8 C 0.000000 9 Cd -0.002039 10 O 0.000000 11 Te -0.000001 12 O 0.000000 13 Te -0.014358 14 Te -0.018938 15 H -0.000001 16 Te 0.000000 17 H 0.000000 18 Te 0.000000 19 H 0.000000 20 Cd -0.000021 21 H 0.000000 22 Cd -0.000017 23 H 0.000000 24 Te -0.027491 25 Te 0.000000 26 Te 0.000000 27 Te -0.020161 28 Cd -0.000361 29 Cd 0.355843 30 Cd 0.355525 31 Cd -0.000170 32 Cd -0.000001 33 Cd -0.000001 34 Te 0.000000 35 Te 0.000000 36 Cd 0.000095 37 Te 5.712490 Mulliken atomic charges: 1 1 Cd 0.441534 2 S 0.054514 3 Te -0.395221 4 C -0.677680 5 Cd 0.345273 6 C -0.359775 7 Cd 0.350004 8 C 0.222733 9 Cd 0.338900 10 O -0.457032 11 Te -0.305219 12 O -0.264881 13 Te -0.310355 14 Te -0.255095 15 H 0.282524 16 Te -0.200545 17 H 0.317932 18 Te -0.201594 19 H 0.263015 20 Cd 0.198440 21 H 0.239741 22 Cd 0.189864 23 H 0.383387 24 Te -0.198201 25 Te -0.194479 26 Te -0.195407 27 Te -0.197932 28 Cd 0.174046 29 Cd 0.175802 30 Cd 0.168956 31 Cd 0.194038 32 Cd 0.280301 33 Cd 0.281675 34 Te -0.314171 35 Te -0.322021 36 Cd 0.274280 37 Te -0.327350 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cd 0.441534 2 S 0.054514 3 Te -0.395221 4 C -0.077224 5 Cd 0.345273 6 C 0.142981 7 Cd 0.350004 8 C 0.222733 9 Cd 0.338900 10 O -0.073645 11 Te -0.305219 12 O -0.264881 13 Te -0.310355 14 Te -0.255095 16 Te -0.200545 18 Te -0.201594 20 Cd 0.198440 22 Cd 0.189864 24 Te -0.198201 25 Te -0.194479 26 Te -0.195407 27 Te -0.197932 28 Cd 0.174046 29 Cd 0.175802 30 Cd 0.168956 31 Cd 0.194038 32 Cd 0.280301 33 Cd 0.281675 34 Te -0.314171 35 Te -0.322021 36 Cd 0.274280 37 Te -0.327350 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cd -0.024043 -0.016810 0.003528 -0.000096 -0.000180 0.000017 2 S -0.016810 0.796249 0.000478 -0.016976 -0.000005 -0.011072 3 Te 0.003528 0.000478 0.007002 0.000010 0.000387 0.000000 4 C -0.000096 -0.016976 0.000010 -0.022324 -0.000012 0.006344 5 Cd -0.000180 -0.000005 0.000387 -0.000012 -0.000498 0.000000 6 C 0.000017 -0.011072 0.000000 0.006344 0.000000 0.000848 7 Cd -0.000427 -0.000006 0.000194 -0.000005 0.000412 0.000000 8 C -0.000077 0.000041 0.000000 -0.000395 0.000000 0.002563 9 Cd 0.000557 -0.000059 -0.001121 -0.000009 -0.000044 0.000000 10 O -0.000003 -0.000003 0.000000 -0.000043 0.000000 -0.000007 11 Te 0.001597 -0.052869 -0.001572 -0.007683 -0.000343 0.000901 12 O -0.000017 0.000016 0.000000 0.000177 0.000000 -0.000469 13 Te 0.002755 -0.000038 0.000302 0.000128 -0.000132 0.000017 14 Te -0.003234 -0.032615 -0.002400 0.000810 0.000121 0.000097 15 H -0.000448 -0.007344 0.000003 0.006787 -0.000003 0.002014 16 Te -0.000426 -0.000002 0.000093 -0.000001 0.001749 0.000000 17 H 0.001235 -0.013377 -0.000006 -0.003718 0.000007 0.001940 18 Te -0.000384 -0.000014 -0.000031 0.000000 -0.000681 0.000000 19 H -0.000202 0.000351 0.000000 0.001212 0.000000 -0.001529 20 Cd 0.002300 -0.003821 -0.000830 -0.000366 -0.000215 0.000067 21 H 0.000165 0.002652 0.000000 -0.000504 0.000000 -0.002167 22 Cd 0.001772 0.000742 0.000302 0.000059 -0.000827 -0.000010 23 H 0.000000 0.000000 0.000000 0.000002 0.000000 0.000029 24 Te -0.000029 0.000000 0.000012 0.000000 0.000002 0.000000 25 Te 0.000108 0.000000 -0.000022 0.000000 0.000054 0.000000 26 Te -0.000003 0.000010 0.000270 0.000000 -0.000080 0.000000 27 Te 0.000106 -0.000001 0.000274 0.000000 -0.000028 0.000000 28 Cd 0.000027 0.000031 -0.000179 -0.000054 0.000085 -0.000007 29 Cd 0.000386 0.000011 0.000247 0.000013 -0.000025 0.000004 30 Cd 0.000375 -0.000136 -0.000610 0.000000 0.000042 0.000002 31 Cd 0.001205 -0.000380 -0.001379 -0.000077 0.000187 -0.000004 32 Cd 0.000088 -0.000002 -0.000182 -0.000001 -0.000905 0.000000 33 Cd -0.000035 0.000021 -0.000006 0.000000 0.000334 0.000000 34 Te -0.000170 -0.000027 0.000001 -0.000036 0.000107 0.000001 35 Te 0.000284 -0.003011 0.000002 -0.000132 0.000182 0.000083 36 Cd 0.000025 -0.000002 0.000059 0.000000 0.000011 0.000000 37 Te -0.000138 -0.000031 0.000006 -0.000001 -0.000001 0.000000 7 8 9 10 11 12 1 Cd -0.000427 -0.000077 0.000557 -0.000003 0.001597 -0.000017 2 S -0.000006 0.000041 -0.000059 -0.000003 -0.052869 0.000016 3 Te 0.000194 0.000000 -0.001121 0.000000 -0.001572 0.000000 4 C -0.000005 -0.000395 -0.000009 -0.000043 -0.007683 0.000177 5 Cd 0.000412 0.000000 -0.000044 0.000000 -0.000343 0.000000 6 C 0.000000 0.002563 0.000000 -0.000007 0.000901 -0.000469 7 Cd -0.000610 0.000000 -0.000071 0.000000 0.000109 0.000000 8 C 0.000000 -0.004092 0.000000 0.000200 -0.000111 0.000255 9 Cd -0.000071 0.000000 -0.002049 0.000000 0.000179 0.000000 10 O 0.000000 0.000200 0.000000 0.000038 0.000000 -0.000064 11 Te 0.000109 -0.000111 0.000179 0.000000 0.162641 -0.000043 12 O 0.000000 0.000255 0.000000 -0.000064 -0.000043 0.003299 13 Te -0.000177 0.000002 -0.000063 0.000000 -0.001662 0.000000 14 Te 0.000098 0.000003 0.002540 0.000000 -0.000711 0.000000 15 H -0.000001 0.000212 -0.000002 0.000014 -0.001727 0.000196 16 Te 0.000217 0.000000 0.000000 0.000000 -0.001533 0.000000 17 H 0.000003 -0.001032 0.000002 -0.000011 0.011946 -0.000750 18 Te 0.000006 0.000000 -0.000023 0.000000 -0.000551 0.000000 19 H 0.000000 0.000495 0.000000 0.000034 -0.000252 0.000091 20 Cd 0.000073 -0.000005 0.000120 0.000000 -0.001285 -0.000003 21 H 0.000000 0.000304 0.000000 -0.000088 0.000056 -0.000033 22 Cd -0.000225 -0.000002 -0.000010 0.000000 0.016948 -0.000006 23 H 0.000000 -0.000026 0.000000 0.000034 0.000000 0.000015 24 Te 0.000082 0.000000 -0.000010 0.000000 0.000000 0.000000 25 Te 0.000444 0.000000 -0.000010 0.000000 0.000000 0.000000 26 Te -0.000020 0.000000 -0.000149 0.000000 -0.000016 0.000000 27 Te 0.000007 0.000000 -0.000550 0.000000 -0.000001 0.000000 28 Cd 0.000120 -0.000001 0.000053 0.000000 0.000853 0.000000 29 Cd -0.000149 0.000000 0.000002 0.000000 -0.000192 0.000000 30 Cd 0.000029 0.000000 0.000245 0.000000 0.000059 0.000000 31 Cd 0.000076 -0.000002 0.000408 0.000000 0.001024 0.000000 32 Cd -0.000330 0.000000 0.000003 0.000000 0.000047 0.000000 33 Cd 0.000015 0.000000 0.000100 0.000000 0.000031 0.000000 34 Te 0.000000 -0.000002 0.000001 0.000000 0.000416 -0.000001 35 Te 0.000000 -0.000001 0.000017 0.000000 0.000825 0.000000 36 Cd 0.000042 0.000000 -0.000100 0.000000 -0.000004 0.000000 37 Te 0.000011 0.000000 -0.000036 0.000000 -0.000001 0.000000 13 14 15 16 17 18 1 Cd 0.002755 -0.003234 -0.000448 -0.000426 0.001235 -0.000384 2 S -0.000038 -0.032615 -0.007344 -0.000002 -0.013377 -0.000014 3 Te 0.000302 -0.002400 0.000003 0.000093 -0.000006 -0.000031 4 C 0.000128 0.000810 0.006787 -0.000001 -0.003718 0.000000 5 Cd -0.000132 0.000121 -0.000003 0.001749 0.000007 -0.000681 6 C 0.000017 0.000097 0.002014 0.000000 0.001940 0.000000 7 Cd -0.000177 0.000098 -0.000001 0.000217 0.000003 0.000006 8 C 0.000002 0.000003 0.000212 0.000000 -0.001032 0.000000 9 Cd -0.000063 0.002540 -0.000002 0.000000 0.000002 -0.000023 10 O 0.000000 0.000000 0.000014 0.000000 -0.000011 0.000000 11 Te -0.001662 -0.000711 -0.001727 -0.001533 0.011946 -0.000551 12 O 0.000000 0.000000 0.000196 0.000000 -0.000750 0.000000 13 Te 0.003089 -0.000036 0.000302 -0.000007 -0.000158 0.000000 14 Te -0.000036 0.151673 0.000194 0.000001 -0.000125 0.000011 15 H 0.000302 0.000194 0.018525 0.000000 -0.006496 0.000000 16 Te -0.000007 0.000001 0.000000 0.011297 0.000000 0.000080 17 H -0.000158 -0.000125 -0.006496 0.000000 0.044249 0.000000 18 Te 0.000000 0.000011 0.000000 0.000080 0.000000 -0.002503 19 H 0.000001 0.000024 0.000197 0.000000 -0.000902 0.000000 20 Cd -0.000089 0.000050 -0.000051 0.000271 0.000344 0.003916 21 H -0.000002 -0.000057 -0.000612 0.000000 0.000348 0.000000 22 Cd 0.000070 -0.000052 -0.000059 -0.006113 -0.000064 -0.000462 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 Te 0.000039 -0.000009 0.000000 0.000000 0.000000 0.000000 25 Te 0.000003 -0.000001 0.000000 0.000115 0.000000 0.000000 26 Te 0.000000 -0.001494 0.000000 0.000000 0.000000 -0.000314 27 Te 0.000004 -0.001858 0.000000 0.000000 0.000000 0.000000 28 Cd -0.000404 0.000039 -0.000165 -0.000470 0.000122 0.000001 29 Cd 0.000221 -0.000106 0.000025 -0.000005 -0.000012 -0.000001 30 Cd -0.000061 0.003046 0.000004 0.000001 -0.000002 0.000004 31 Cd -0.000127 -0.000531 -0.000034 0.000006 0.000036 0.000099 32 Cd -0.000016 0.000002 0.000000 -0.000464 0.000001 0.000005 33 Cd 0.000000 0.000005 0.000000 -0.000010 0.000000 0.001042 34 Te -0.000078 0.000000 -0.000027 0.000033 0.000111 0.000000 35 Te -0.000001 -0.000772 -0.000002 0.000000 0.000033 -0.000169 36 Cd -0.000010 -0.000064 0.000000 -0.000001 0.000000 0.000000 37 Te 0.000036 0.000146 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 Cd -0.000202 0.002300 0.000165 0.001772 0.000000 -0.000029 2 S 0.000351 -0.003821 0.002652 0.000742 0.000000 0.000000 3 Te 0.000000 -0.000830 0.000000 0.000302 0.000000 0.000012 4 C 0.001212 -0.000366 -0.000504 0.000059 0.000002 0.000000 5 Cd 0.000000 -0.000215 0.000000 -0.000827 0.000000 0.000002 6 C -0.001529 0.000067 -0.002167 -0.000010 0.000029 0.000000 7 Cd 0.000000 0.000073 0.000000 -0.000225 0.000000 0.000082 8 C 0.000495 -0.000005 0.000304 -0.000002 -0.000026 0.000000 9 Cd 0.000000 0.000120 0.000000 -0.000010 0.000000 -0.000010 10 O 0.000034 0.000000 -0.000088 0.000000 0.000034 0.000000 11 Te -0.000252 -0.001285 0.000056 0.016948 0.000000 0.000000 12 O 0.000091 -0.000003 -0.000033 -0.000006 0.000015 0.000000 13 Te 0.000001 -0.000089 -0.000002 0.000070 0.000000 0.000039 14 Te 0.000024 0.000050 -0.000057 -0.000052 0.000000 -0.000009 15 H 0.000197 -0.000051 -0.000612 -0.000059 0.000000 0.000000 16 Te 0.000000 0.000271 0.000000 -0.006113 0.000000 0.000000 17 H -0.000902 0.000344 0.000348 -0.000064 0.000000 0.000000 18 Te 0.000000 0.003916 0.000000 -0.000462 0.000000 0.000000 19 H 0.001467 -0.000041 -0.000646 -0.000001 0.000000 0.000000 20 Cd -0.000041 -0.009110 0.000010 -0.001451 0.000000 0.000000 21 H -0.000646 0.000010 0.001047 0.000001 0.000002 0.000000 22 Cd -0.000001 -0.001451 0.000001 0.012603 0.000000 0.000002 23 H 0.000000 0.000000 0.000002 0.000000 -0.000100 0.000000 24 Te 0.000000 0.000000 0.000000 0.000002 0.000000 0.000013 25 Te 0.000000 0.000000 0.000000 -0.000030 0.000000 -0.000127 26 Te 0.000000 0.000081 0.000000 0.000007 0.000000 0.000000 27 Te 0.000000 -0.000012 0.000000 0.000001 0.000000 0.000112 28 Cd -0.000002 0.000055 0.000003 -0.000114 0.000000 0.000037 29 Cd 0.000000 -0.000013 -0.000001 0.000016 0.000000 -0.000142 30 Cd 0.000000 0.000053 -0.000001 -0.000003 0.000000 -0.000176 31 Cd -0.000004 0.000376 0.000008 -0.000050 0.000000 -0.000005 32 Cd 0.000000 -0.000013 0.000000 0.000975 0.000000 -0.000005 33 Cd 0.000000 -0.000546 0.000000 0.000018 0.000000 0.000000 34 Te 0.000000 0.000048 0.000000 -0.001294 0.000000 0.000000 35 Te -0.000042 -0.001213 0.000004 -0.000007 0.000000 0.000000 36 Cd 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000220 37 Te 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000029 25 26 27 28 29 30 1 Cd 0.000108 -0.000003 0.000106 0.000027 0.000386 0.000375 2 S 0.000000 0.000010 -0.000001 0.000031 0.000011 -0.000136 3 Te -0.000022 0.000270 0.000274 -0.000179 0.000247 -0.000610 4 C 0.000000 0.000000 0.000000 -0.000054 0.000013 0.000000 5 Cd 0.000054 -0.000080 -0.000028 0.000085 -0.000025 0.000042 6 C 0.000000 0.000000 0.000000 -0.000007 0.000004 0.000002 7 Cd 0.000444 -0.000020 0.000007 0.000120 -0.000149 0.000029 8 C 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 9 Cd -0.000010 -0.000149 -0.000550 0.000053 0.000002 0.000245 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 Te 0.000000 -0.000016 -0.000001 0.000853 -0.000192 0.000059 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 Te 0.000003 0.000000 0.000004 -0.000404 0.000221 -0.000061 14 Te -0.000001 -0.001494 -0.001858 0.000039 -0.000106 0.003046 15 H 0.000000 0.000000 0.000000 -0.000165 0.000025 0.000004 16 Te 0.000115 0.000000 0.000000 -0.000470 -0.000005 0.000001 17 H 0.000000 0.000000 0.000000 0.000122 -0.000012 -0.000002 18 Te 0.000000 -0.000314 0.000000 0.000001 -0.000001 0.000004 19 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000000 20 Cd 0.000000 0.000081 -0.000012 0.000055 -0.000013 0.000053 21 H 0.000000 0.000000 0.000000 0.000003 -0.000001 -0.000001 22 Cd -0.000030 0.000007 0.000001 -0.000114 0.000016 -0.000003 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 Te -0.000127 0.000000 0.000112 0.000037 -0.000142 -0.000176 25 Te 0.003812 0.000000 0.000000 -0.000652 -0.000009 -0.000006 26 Te 0.000000 0.003970 0.000248 -0.000003 0.000006 -0.000294 27 Te 0.000000 0.000248 0.012986 -0.000020 -0.000054 -0.003481 28 Cd -0.000652 -0.000003 -0.000020 -0.000303 0.000021 0.000095 29 Cd -0.000009 0.000006 -0.000054 0.000021 -0.000090 0.000053 30 Cd -0.000006 -0.000294 -0.003481 0.000095 0.000053 0.000330 31 Cd -0.000001 0.000836 -0.000770 0.000068 -0.000079 0.001661 32 Cd -0.000712 0.000000 -0.000001 0.000349 0.000001 0.000001 33 Cd 0.000000 0.001962 -0.000012 0.000000 -0.000001 0.000010 34 Te -0.000178 0.000000 0.000000 0.000270 -0.000012 0.000000 35 Te 0.000000 0.000358 0.000000 0.000002 -0.000002 0.000008 36 Cd 0.000001 -0.000007 0.000644 -0.000023 0.000095 0.000280 37 Te 0.000000 0.000000 -0.000070 -0.000027 0.000192 0.000334 31 32 33 34 35 36 1 Cd 0.001205 0.000088 -0.000035 -0.000170 0.000284 0.000025 2 S -0.000380 -0.000002 0.000021 -0.000027 -0.003011 -0.000002 3 Te -0.001379 -0.000182 -0.000006 0.000001 0.000002 0.000059 4 C -0.000077 -0.000001 0.000000 -0.000036 -0.000132 0.000000 5 Cd 0.000187 -0.000905 0.000334 0.000107 0.000182 0.000011 6 C -0.000004 0.000000 0.000000 0.000001 0.000083 0.000000 7 Cd 0.000076 -0.000330 0.000015 0.000000 0.000000 0.000042 8 C -0.000002 0.000000 0.000000 -0.000002 -0.000001 0.000000 9 Cd 0.000408 0.000003 0.000100 0.000001 0.000017 -0.000100 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 Te 0.001024 0.000047 0.000031 0.000416 0.000825 -0.000004 12 O 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 13 Te -0.000127 -0.000016 0.000000 -0.000078 -0.000001 -0.000010 14 Te -0.000531 0.000002 0.000005 0.000000 -0.000772 -0.000064 15 H -0.000034 0.000000 0.000000 -0.000027 -0.000002 0.000000 16 Te 0.000006 -0.000464 -0.000010 0.000033 0.000000 -0.000001 17 H 0.000036 0.000001 0.000000 0.000111 0.000033 0.000000 18 Te 0.000099 0.000005 0.001042 0.000000 -0.000169 0.000000 19 H -0.000004 0.000000 0.000000 0.000000 -0.000042 0.000000 20 Cd 0.000376 -0.000013 -0.000546 0.000048 -0.001213 -0.000002 21 H 0.000008 0.000000 0.000000 0.000000 0.000004 0.000000 22 Cd -0.000050 0.000975 0.000018 -0.001294 -0.000007 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 Te -0.000005 -0.000005 0.000000 0.000000 0.000000 0.000220 25 Te -0.000001 -0.000712 0.000000 -0.000178 0.000000 0.000001 26 Te 0.000836 0.000000 0.001962 0.000000 0.000358 -0.000007 27 Te -0.000770 -0.000001 -0.000012 0.000000 0.000000 0.000644 28 Cd 0.000068 0.000349 0.000000 0.000270 0.000002 -0.000023 29 Cd -0.000079 0.000001 -0.000001 -0.000012 -0.000002 0.000095 30 Cd 0.001661 0.000001 0.000010 0.000000 0.000008 0.000280 31 Cd -0.002046 0.000001 -0.000423 0.000002 -0.000147 -0.000016 32 Cd 0.000001 0.008276 -0.000005 0.000010 0.000000 -0.000002 33 Cd -0.000423 -0.000005 -0.013102 0.000000 -0.000073 0.000003 34 Te 0.000002 0.000010 0.000000 0.029551 0.000000 0.000000 35 Te -0.000147 0.000000 -0.000073 0.000000 0.070723 0.000000 36 Cd -0.000016 -0.000002 0.000003 0.000000 0.000000 0.000527 37 Te -0.000044 0.000000 0.000000 0.000000 0.000000 0.000069 37 1 Cd -0.000138 2 S -0.000031 3 Te 0.000006 4 C -0.000001 5 Cd -0.000001 6 C 0.000000 7 Cd 0.000011 8 C 0.000000 9 Cd -0.000036 10 O 0.000000 11 Te -0.000001 12 O 0.000000 13 Te 0.000036 14 Te 0.000146 15 H 0.000000 16 Te 0.000000 17 H 0.000000 18 Te 0.000000 19 H 0.000000 20 Cd -0.000001 21 H 0.000000 22 Cd 0.000000 23 H 0.000000 24 Te -0.000029 25 Te 0.000000 26 Te 0.000000 27 Te -0.000070 28 Cd -0.000027 29 Cd 0.000192 30 Cd 0.000334 31 Cd -0.000044 32 Cd 0.000000 33 Cd 0.000000 34 Te 0.000000 35 Te 0.000000 36 Cd 0.000069 37 Te 0.000048 Mulliken atomic spin densities: 1 1 Cd -0.030194 2 S 0.642001 3 Te 0.004830 4 C -0.036888 5 Cd -0.000299 6 C -0.000339 7 Cd -0.000082 8 C -0.001671 9 Cd -0.000078 10 O 0.000101 11 Te 0.127076 12 O 0.002663 13 Te 0.003907 14 Te 0.114797 15 H 0.011503 16 Te 0.004831 17 H 0.033725 18 Te 0.000032 19 H 0.000253 20 Cd -0.011301 21 H 0.000488 22 Cd 0.022737 23 H -0.000044 24 Te -0.000012 25 Te 0.002791 26 Te 0.005369 27 Te 0.007524 28 Cd -0.000192 29 Cd 0.000403 30 Cd 0.001863 31 Cd -0.000126 32 Cd 0.007121 33 Cd -0.010672 34 Te 0.028726 35 Te 0.066949 36 Cd 0.001744 37 Te 0.000464 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 25969.9198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8212 Y= 0.0320 Z= -19.4889 Tot= 19.5738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -560.3822 YY= -544.9753 ZZ= -506.1136 XY= 0.6955 XZ= -0.0445 YZ= -3.8226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.2252 YY= -7.8182 ZZ= 31.0434 XY= 0.6955 XZ= -0.0445 YZ= -3.8226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -186.7159 YYY= -28.1099 ZZZ= -592.7912 XYY= -46.1548 XXY= 1.3378 XXZ= -420.6201 XZZ= -25.1854 YZZ= -96.6907 YYZ= -363.7762 XYZ= -8.5484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29003.7006 YYYY= -27183.5070 ZZZZ= -18801.4186 XXXY= 247.5546 XXXZ= -436.7510 YYYX= -132.9462 YYYZ= -1306.3078 ZZZX= -497.1818 ZZZY= -984.5411 XXYY= -9405.9724 XXZZ= -8300.9104 YYZZ= -7537.8770 XXYZ= 1070.2740 YYXZ= -543.5653 ZZXY= -343.3823 N-N= 3.543335920697D+03 E-N=-1.433449343718D+04 KE= 1.246089842646D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cd(111 0.00000 0.00003 0.00001 0.00001 2 S(33) 0.00000 -0.00017 -0.00006 -0.00006 3 Te(125 0.00000 -0.00010 -0.00004 -0.00003 4 C(13) -0.00731 -8.21752 -2.93222 -2.74107 5 Cd(111 0.00000 0.00000 0.00000 0.00000 6 C(13) -0.00004 -0.04859 -0.01734 -0.01621 7 Cd(111 0.00000 0.00000 0.00000 0.00000 8 C(13) -0.00101 -1.13558 -0.40520 -0.37879 9 Cd(111 0.00000 -0.00001 0.00000 0.00000 10 O(17) -0.00013 0.07760 0.02769 0.02589 11 Te(125 0.00000 -0.00152 -0.00054 -0.00051 12 O(17) 0.00132 -0.79731 -0.28450 -0.26595 13 Te(125 0.00000 -0.00002 -0.00001 -0.00001 14 Te(125 0.00000 -0.00133 -0.00047 -0.00044 15 H(1) 0.00615 27.47734 9.80460 9.16545 16 Te(125 0.00000 -0.00011 -0.00004 -0.00004 17 H(1) 0.01372 61.31717 21.87949 20.45321 18 Te(125 0.00000 0.00004 0.00001 0.00001 19 H(1) -0.00005 -0.21664 -0.07730 -0.07226 20 Cd(111 0.00000 -0.00001 0.00000 0.00000 21 H(1) -0.00013 -0.58145 -0.20748 -0.19395 22 Cd(111 0.00000 0.00000 0.00000 0.00000 23 H(1) -0.00002 -0.08900 -0.03176 -0.02969 24 Te(125 0.00000 0.00000 0.00000 0.00000 25 Te(125 0.00000 -0.00003 -0.00001 -0.00001 26 Te(125 0.00000 0.00003 0.00001 0.00001 27 Te(125 0.00000 -0.00006 -0.00002 -0.00002 28 Cd(111 0.00000 0.00000 0.00000 0.00000 29 Cd(111 0.00000 0.00000 0.00000 0.00000 30 Cd(111 0.00000 0.00000 0.00000 0.00000 31 Cd(111 0.00000 0.00000 0.00000 0.00000 32 Cd(111 0.00000 0.00000 0.00000 0.00000 33 Cd(111 0.00000 0.00000 0.00000 0.00000 34 Te(125 0.00000 -0.00016 -0.00006 -0.00005 35 Te(125 0.00000 -0.00027 -0.00010 -0.00009 36 Cd(111 0.00000 0.00000 0.00000 0.00000 37 Te(125 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001673 -0.001905 0.003578 2 Atom 0.069035 -0.056667 -0.012368 3 Atom -0.000577 -0.001016 0.001593 4 Atom 0.017807 -0.009328 -0.008479 5 Atom -0.000535 -0.000829 0.001365 6 Atom 0.000687 -0.005002 0.004315 7 Atom -0.000293 0.000164 0.000130 8 Atom -0.000137 -0.001809 0.001945 9 Atom -0.000846 -0.000859 0.001704 10 Atom 0.000026 -0.001471 0.001445 11 Atom 0.009200 -0.008355 -0.000845 12 Atom -0.006530 -0.000608 0.007138 13 Atom -0.001293 0.002332 -0.001039 14 Atom -0.002995 -0.007877 0.010871 15 Atom -0.002854 0.004974 -0.002120 16 Atom -0.000578 -0.000618 0.001196 17 Atom 0.004990 -0.004086 -0.000904 18 Atom -0.000736 -0.000240 0.000976 19 Atom -0.000411 -0.002495 0.002906 20 Atom -0.000729 0.000913 -0.000185 21 Atom -0.002930 -0.004246 0.007176 22 Atom -0.002233 0.001408 0.000825 23 Atom -0.000282 -0.000469 0.000751 24 Atom -0.000073 0.000157 -0.000083 25 Atom 0.000240 -0.000022 -0.000218 26 Atom -0.001027 0.000126 0.000901 27 Atom 0.000079 -0.000634 0.000554 28 Atom -0.000188 0.000629 -0.000441 29 Atom -0.000219 0.000523 -0.000305 30 Atom 0.000783 -0.001065 0.000282 31 Atom -0.000952 0.001074 -0.000122 32 Atom -0.000240 -0.000005 0.000245 33 Atom -0.000398 -0.000122 0.000520 34 Atom -0.001344 0.003100 -0.001757 35 Atom -0.003975 0.000358 0.003616 36 Atom -0.000084 -0.000032 0.000116 37 Atom 0.000672 0.000030 -0.000702 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002525 -0.000125 0.009773 2 Atom 0.069064 -0.108301 -0.045462 3 Atom -0.000172 -0.000170 0.001014 4 Atom 0.005869 -0.000691 -0.001420 5 Atom 0.000024 -0.000077 -0.000039 6 Atom 0.000184 0.005886 0.000203 7 Atom 0.000039 0.000068 0.000555 8 Atom -0.000553 0.001438 -0.000230 9 Atom -0.000009 0.000522 -0.000031 10 Atom -0.000426 -0.000557 -0.000546 11 Atom 0.000021 -0.011425 -0.000304 12 Atom -0.001686 0.001806 -0.011641 13 Atom 0.000448 0.000045 0.001138 14 Atom -0.000597 0.004753 -0.000291 15 Atom -0.005997 0.002503 -0.006423 16 Atom -0.000125 -0.000691 0.000148 17 Atom -0.005274 0.002444 -0.001930 18 Atom 0.000164 -0.000151 -0.000549 19 Atom 0.001710 0.003839 0.002541 20 Atom -0.000710 -0.001411 -0.001894 21 Atom -0.000015 0.002226 0.000082 22 Atom -0.001378 -0.001207 0.000437 23 Atom -0.000167 0.000496 -0.000346 24 Atom 0.000114 0.000155 0.000359 25 Atom -0.000059 -0.000116 0.000419 26 Atom -0.000015 0.000184 -0.001046 27 Atom -0.000004 0.001137 -0.000049 28 Atom -0.000263 -0.000034 0.000540 29 Atom 0.000526 0.000281 0.000491 30 Atom 0.001762 0.001359 0.000247 31 Atom 0.000551 0.000821 -0.001918 32 Atom 0.000003 -0.000225 0.000306 33 Atom 0.000013 0.000053 -0.000277 34 Atom -0.001226 -0.000248 0.001659 35 Atom 0.000033 0.000242 -0.004838 36 Atom 0.000166 0.000318 0.000291 37 Atom 0.000820 0.000147 0.000157 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0099 1.120 0.400 0.374 -0.2500 0.7818 -0.5712 1 Cd(111 Bbb -0.0013 0.147 0.053 0.049 0.9617 0.1321 -0.2402 Bcc 0.0111 -1.267 -0.452 -0.423 0.1123 0.6094 0.7849 Baa -0.0887 -3.639 -1.298 -1.214 0.6200 -0.5684 0.5409 2 S(33) Bbb -0.0849 -3.483 -1.243 -1.162 0.1207 0.7502 0.6500 Bcc 0.1737 7.121 2.541 2.375 0.7752 0.3378 -0.5338 Baa -0.0014 0.234 0.083 0.078 0.1353 0.9401 -0.3130 3 Te(125 Bbb -0.0006 0.098 0.035 0.033 0.9871 -0.1008 0.1241 Bcc 0.0020 -0.332 -0.119 -0.111 -0.0852 0.3258 0.9416 Baa -0.0111 -1.495 -0.533 -0.499 -0.1696 0.8869 0.4296 4 C(13) Bbb -0.0079 -1.063 -0.379 -0.354 0.1188 -0.4144 0.9023 Bcc 0.0191 2.557 0.912 0.853 0.9783 0.2040 -0.0351 Baa -0.0008 0.095 0.034 0.032 -0.0757 0.9970 0.0150 5 Cd(111 Bbb -0.0005 0.061 0.022 0.020 0.9963 0.0750 0.0419 Bcc 0.0014 -0.156 -0.055 -0.052 -0.0407 -0.0181 0.9990 Baa -0.0050 -0.672 -0.240 -0.224 -0.0284 0.9996 -0.0039 6 C(13) Bbb -0.0037 -0.491 -0.175 -0.164 0.8041 0.0205 -0.5941 Bcc 0.0087 1.163 0.415 0.388 0.5938 0.0200 0.8043 Baa -0.0004 0.047 0.017 0.016 -0.1847 -0.6752 0.7142 7 Cd(111 Bbb -0.0003 0.034 0.012 0.011 0.9799 -0.1821 0.0812 Bcc 0.0007 -0.080 -0.029 -0.027 0.0752 0.7148 0.6952 Baa -0.0020 -0.267 -0.095 -0.089 0.3327 0.9407 -0.0666 8 C(13) Bbb -0.0007 -0.099 -0.035 -0.033 0.8220 -0.3239 -0.4683 Bcc 0.0027 0.366 0.131 0.122 0.4621 -0.1011 0.8810 Baa -0.0009 0.108 0.038 0.036 0.9807 0.0342 -0.1925 9 Cd(111 Bbb -0.0009 0.098 0.035 0.033 -0.0313 0.9993 0.0183 Bcc 0.0018 -0.205 -0.073 -0.069 0.1930 -0.0119 0.9811 Baa -0.0017 0.125 0.045 0.042 0.2935 0.9322 0.2120 10 O(17) Bbb 0.0000 -0.003 -0.001 -0.001 0.9119 -0.3395 0.2304 Bcc 0.0017 -0.122 -0.044 -0.041 -0.2868 -0.1257 0.9497 Baa -0.0086 1.455 0.519 0.485 0.3602 0.7448 0.5617 11 Te(125 Bbb -0.0081 1.372 0.490 0.458 -0.4113 0.6673 -0.6210 Bcc 0.0167 -2.827 -1.009 -0.943 0.8373 0.0073 -0.5467 Baa -0.0090 0.655 0.234 0.218 0.1358 0.8114 0.5685 12 O(17) Bbb -0.0068 0.489 0.174 0.163 0.9847 -0.0474 -0.1677 Bcc 0.0158 -1.143 -0.408 -0.381 0.1091 -0.5826 0.8054 Baa -0.0015 0.247 0.088 0.082 0.6082 -0.2936 0.7375 13 Te(125 Bbb -0.0013 0.216 0.077 0.072 0.7863 0.0951 -0.6105 Bcc 0.0027 -0.463 -0.165 -0.154 0.1092 0.9512 0.2887 Baa -0.0080 1.350 0.482 0.450 0.1378 0.9903 -0.0195 14 Te(125 Bbb -0.0044 0.747 0.266 0.249 0.9450 -0.1374 -0.2967 Bcc 0.0124 -2.097 -0.748 -0.699 0.2965 -0.0225 0.9548 Baa -0.0066 -3.542 -1.264 -1.181 0.6112 0.6007 0.5153 15 H(1) Bbb -0.0050 -2.665 -0.951 -0.889 -0.6788 0.0630 0.7317 Bcc 0.0116 6.207 2.215 2.070 -0.4070 0.7970 -0.4463 Baa -0.0008 0.142 0.051 0.047 0.9038 0.3202 0.2839 16 Te(125 Bbb -0.0006 0.104 0.037 0.035 -0.2767 0.9433 -0.1831 Bcc 0.0014 -0.246 -0.088 -0.082 -0.3264 0.0869 0.9412 Baa -0.0066 -3.528 -1.259 -1.177 0.3842 0.9120 0.1438 17 H(1) Bbb -0.0018 -0.953 -0.340 -0.318 -0.3421 -0.0041 0.9397 Bcc 0.0084 4.481 1.599 1.495 0.8575 -0.4102 0.3104 Baa -0.0008 0.133 0.048 0.044 0.9543 -0.2987 -0.0114 18 Te(125 Bbb -0.0004 0.072 0.026 0.024 0.2808 0.8828 0.3766 Bcc 0.0012 -0.205 -0.073 -0.068 -0.1025 -0.3626 0.9263 Baa -0.0035 -1.890 -0.674 -0.630 -0.2198 0.9452 -0.2416 19 H(1) Bbb -0.0029 -1.565 -0.558 -0.522 0.8249 0.0479 -0.5632 Bcc 0.0065 3.455 1.233 1.152 0.5208 0.3231 0.7902 Baa -0.0028 0.317 0.113 0.106 0.6048 0.4515 0.6560 20 Cd(111 Bbb 0.0004 -0.048 -0.017 -0.016 0.7885 -0.4550 -0.4138 Bcc 0.0024 -0.269 -0.096 -0.090 0.1117 0.7675 -0.6313 Baa -0.0042 -2.267 -0.809 -0.756 0.0350 0.9993 -0.0140 21 H(1) Bbb -0.0034 -1.813 -0.647 -0.605 0.9779 -0.0372 -0.2056 Bcc 0.0076 4.079 1.456 1.361 0.2060 0.0065 0.9785 Baa -0.0030 0.338 0.121 0.113 0.9272 0.2654 0.2642 22 Cd(111 Bbb 0.0006 -0.070 -0.025 -0.023 -0.0687 -0.5731 0.8166 Bcc 0.0024 -0.267 -0.095 -0.089 -0.3682 0.7753 0.5132 Baa -0.0006 -0.306 -0.109 -0.102 0.3276 0.9369 0.1224 23 H(1) Bbb -0.0005 -0.253 -0.090 -0.085 0.8711 -0.2494 -0.4230 Bcc 0.0010 0.559 0.200 0.186 0.3658 -0.2452 0.8978 Baa -0.0004 0.061 0.022 0.020 -0.2402 -0.5198 0.8198 24 Te(125 Bbb -0.0001 0.020 0.007 0.007 0.9171 -0.3984 0.0160 Bcc 0.0005 -0.081 -0.029 -0.027 0.3183 0.7557 0.5724 Baa -0.0006 0.094 0.034 0.031 0.0692 -0.6123 0.7876 25 Te(125 Bbb 0.0002 -0.026 -0.009 -0.009 0.7955 0.5102 0.3268 Bcc 0.0004 -0.068 -0.024 -0.023 -0.6020 0.6039 0.5224 Baa -0.0011 0.179 0.064 0.060 0.9779 -0.1316 -0.1622 26 Te(125 Bbb -0.0006 0.099 0.035 0.033 0.2001 0.8124 0.5476 Bcc 0.0016 -0.278 -0.099 -0.093 0.0597 -0.5680 0.8208 Baa -0.0008 0.144 0.051 0.048 0.7682 -0.1283 -0.6272 27 Te(125 Bbb -0.0006 0.107 0.038 0.036 0.1117 0.9916 -0.0660 Bcc 0.0015 -0.251 -0.090 -0.084 0.6304 -0.0193 0.7760 Baa -0.0007 0.077 0.027 0.026 -0.1550 -0.4040 0.9015 28 Cd(111 Bbb -0.0002 0.027 0.010 0.009 0.9615 0.1479 0.2316 Bcc 0.0009 -0.104 -0.037 -0.035 -0.2269 0.9027 0.3655 Baa -0.0006 0.063 0.022 0.021 -0.4663 -0.1690 0.8684 29 Cd(111 Bbb -0.0005 0.055 0.020 0.018 0.7736 -0.5541 0.3075 Bcc 0.0010 -0.118 -0.042 -0.039 0.4292 0.8151 0.3890 Baa -0.0022 0.255 0.091 0.085 -0.5636 0.7947 0.2255 30 Cd(111 Bbb -0.0003 0.039 0.014 0.013 -0.3033 -0.4530 0.8384 Bcc 0.0026 -0.294 -0.105 -0.098 0.7684 0.4041 0.4963 Baa -0.0023 0.258 0.092 0.086 -0.5991 0.4702 0.6480 31 Cd(111 Bbb -0.0002 0.024 0.009 0.008 0.8006 0.3652 0.4751 Bcc 0.0025 -0.283 -0.101 -0.094 -0.0133 0.8034 -0.5953 Baa -0.0004 0.043 0.015 0.014 0.7841 -0.3967 0.4772 32 Cd(111 Bbb -0.0001 0.014 0.005 0.005 0.5678 0.7691 -0.2935 Bcc 0.0005 -0.057 -0.020 -0.019 -0.2506 0.5011 0.8283 Baa -0.0004 0.046 0.016 0.015 0.9853 -0.1396 -0.0981 33 Cd(111 Bbb -0.0002 0.025 0.009 0.008 0.1648 0.9275 0.3356 Bcc 0.0006 -0.071 -0.025 -0.024 0.0442 -0.3468 0.9369 Baa -0.0023 0.389 0.139 0.130 -0.1784 -0.3262 0.9283 34 Te(125 Bbb -0.0016 0.274 0.098 0.091 0.9565 0.1637 0.2413 Bcc 0.0039 -0.663 -0.237 -0.221 -0.2307 0.9310 0.2828 Baa -0.0040 0.680 0.243 0.227 0.9826 -0.1412 -0.1208 35 Te(125 Bbb -0.0031 0.524 0.187 0.175 0.1852 0.8000 0.5708 Bcc 0.0071 -1.204 -0.430 -0.402 0.0160 -0.5832 0.8122 Baa -0.0003 0.037 0.013 0.012 0.6877 0.2745 -0.6721 36 Cd(111 Bbb -0.0002 0.024 0.009 0.008 -0.5326 0.8198 -0.2102 Bcc 0.0005 -0.062 -0.022 -0.021 0.4933 0.5025 0.7100 Baa -0.0007 0.125 0.045 0.042 0.0406 -0.2427 0.9692 37 Te(125 Bbb -0.0005 0.088 0.031 0.029 -0.5716 0.7900 0.2218 Bcc 0.0013 -0.213 -0.076 -0.071 0.8195 0.5630 0.1067 --------------------------------------------------------------------------------- 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13444 LenP2D= 34124. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.005933815 0.019800183 0.028481712 2 16 -0.000624974 -0.037506346 -0.022790710 3 52 0.004383971 -0.002396336 0.024592396 4 6 -0.000480967 0.010124881 -0.040289424 5 48 -0.013290008 0.001350823 0.004641704 6 6 -0.002316855 0.026338636 -0.014510670 7 48 0.007237345 -0.014733395 -0.001445095 8 6 0.019706624 0.018412688 0.004586645 9 48 0.004743928 0.013071946 0.001751821 10 8 -0.004116534 -0.031549062 0.037435999 11 52 0.027728314 -0.002661371 -0.002949202 12 8 -0.017089168 -0.010766617 -0.013023825 13 52 -0.007433319 0.013130603 -0.001296227 14 52 -0.019819718 -0.026954387 0.007124188 15 1 -0.008348613 0.015929176 0.002743165 16 52 0.033825255 0.000286824 0.017600064 17 1 0.011550816 0.007527322 0.002724417 18 52 0.033199873 -0.009673633 0.015863720 19 1 0.011288843 -0.014773602 -0.004358546 20 48 -0.008080797 -0.006108989 -0.021515085 21 1 -0.014448642 -0.008686200 -0.007491914 22 48 -0.004860111 0.015312858 -0.018487335 23 1 0.006609497 0.022042463 -0.011211999 24 52 -0.013734548 0.021401744 0.027921663 25 52 -0.004604008 0.026461787 0.028307088 26 52 -0.004014778 -0.031400276 0.021331196 27 52 -0.011923991 -0.026533757 0.024144932 28 48 0.002769077 0.003863167 -0.023391545 29 48 -0.009271066 -0.003068051 -0.020918023 30 48 -0.013987239 0.007986919 -0.018062219 31 48 0.003266624 0.001278640 -0.024262814 32 48 -0.001512583 0.001232840 -0.002481298 33 48 -0.001350258 0.001041381 -0.003600933 34 52 0.002603419 0.001550242 0.001425794 35 52 0.001845157 -0.002252027 0.000683931 36 48 -0.001171814 0.001479786 -0.001432950 37 52 -0.002344936 -0.000560863 0.002159378 ------------------------------------------------------------------- Cartesian Forces: Max 0.040289424 RMS 0.015643725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063386932 RMS 0.009014738 Search for a local minimum. Step number 1 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00237 0.00237 0.00501 0.00635 Eigenvalues --- 0.01295 0.01318 0.01322 0.01514 0.01534 Eigenvalues --- 0.01621 0.01651 0.01731 0.01842 0.02097 Eigenvalues --- 0.02118 0.02613 0.02931 0.03105 0.03293 Eigenvalues --- 0.03370 0.03445 0.03525 0.04356 0.04655 Eigenvalues --- 0.04953 0.05000 0.05045 0.05391 0.05410 Eigenvalues --- 0.05644 0.05773 0.05786 0.06366 0.06522 Eigenvalues --- 0.06585 0.06720 0.06875 0.06882 0.07034 Eigenvalues --- 0.07038 0.07048 0.07067 0.07113 0.07201 Eigenvalues --- 0.07290 0.07318 0.07435 0.07499 0.07592 Eigenvalues --- 0.07613 0.07666 0.07745 0.07862 0.07886 Eigenvalues --- 0.08004 0.08035 0.08205 0.08321 0.08371 Eigenvalues --- 0.08404 0.08493 0.08669 0.09054 0.09390 Eigenvalues --- 0.09540 0.09828 0.10204 0.10960 0.11036 Eigenvalues --- 0.11416 0.11694 0.12075 0.12353 0.12376 Eigenvalues --- 0.12403 0.12775 0.12973 0.13209 0.13472 Eigenvalues --- 0.13622 0.14397 0.15501 0.15557 0.16000 Eigenvalues --- 0.16056 0.16096 0.17006 0.18692 0.18930 Eigenvalues --- 0.21983 0.22067 0.25000 0.25000 0.25000 Eigenvalues --- 0.27758 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.40989 0.55473 0.80209 RFO step: Lambda=-1.08798638D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.06210907 RMS(Int)= 0.00047510 Iteration 2 RMS(Cart)= 0.00074774 RMS(Int)= 0.00003334 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00003334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57314 0.06339 0.00000 0.12501 0.12501 4.69814 R2 5.51411 0.02451 0.00000 0.07268 0.07274 5.58686 R3 5.32323 0.02758 0.00000 0.06865 0.06868 5.39191 R4 5.35558 0.01737 0.00000 0.04140 0.04140 5.39698 R5 5.32745 0.03471 0.00000 0.08547 0.08554 5.41299 R6 3.36371 0.05318 0.00000 0.06127 0.06127 3.42499 R7 5.39145 0.01062 0.00000 0.02774 0.02770 5.41915 R8 5.39532 0.00932 0.00000 0.02588 0.02584 5.42117 R9 5.39721 0.01084 0.00000 0.02895 0.02888 5.42609 R10 2.91018 0.00776 0.00000 0.00877 0.00877 2.91895 R11 2.02201 0.01773 0.00000 0.01640 0.01640 2.03841 R12 2.02201 0.01364 0.00000 0.01262 0.01262 2.03463 R13 5.17675 0.01687 0.00000 0.04149 0.04149 5.21825 R14 5.15365 0.01790 0.00000 0.04357 0.04358 5.19723 R15 2.91018 -0.01110 0.00000 -0.01255 -0.01255 2.89763 R16 2.02201 0.01892 0.00000 0.01751 0.01751 2.03951 R17 2.02201 0.01773 0.00000 0.01641 0.01641 2.03842 R18 5.13621 0.01731 0.00000 0.04148 0.04149 5.17770 R19 5.13195 0.01826 0.00000 0.04359 0.04361 5.17556 R20 2.70231 -0.02550 0.00000 -0.02189 -0.02189 2.68042 R21 2.37803 -0.02244 0.00000 -0.01097 -0.01097 2.36706 R22 5.15101 0.01809 0.00000 0.04406 0.04406 5.19507 R23 5.18907 0.01657 0.00000 0.04064 0.04064 5.22971 R24 1.81414 0.02383 0.00000 0.01599 0.01599 1.83013 R25 5.33182 0.01056 0.00000 0.02454 0.02451 5.35634 R26 5.28861 0.01162 0.00000 0.02784 0.02784 5.31645 R27 5.35244 0.01050 0.00000 0.02542 0.02538 5.37783 R28 5.35848 0.01091 0.00000 0.02630 0.02628 5.38475 R29 5.27093 0.01013 0.00000 0.02452 0.02452 5.29545 R30 5.33710 0.00990 0.00000 0.02292 0.02289 5.35999 R31 5.21549 0.02269 0.00000 0.05497 0.05496 5.27046 R32 5.11365 0.01084 0.00000 0.02590 0.02592 5.13958 R33 5.22619 0.02462 0.00000 0.05743 0.05742 5.28361 R34 5.13973 0.00831 0.00000 0.02106 0.02110 5.16083 R35 5.27990 0.00416 0.00000 0.01018 0.01015 5.29005 R36 5.27426 0.00254 0.00000 0.00666 0.00667 5.28093 R37 5.24417 0.02452 0.00000 0.05804 0.05802 5.30220 R38 5.11835 0.01025 0.00000 0.02430 0.02433 5.14268 R39 5.22922 0.02481 0.00000 0.05894 0.05894 5.28816 R40 5.12290 0.00961 0.00000 0.02293 0.02295 5.14585 R41 5.22475 0.02463 0.00000 0.05759 0.05757 5.28232 R42 5.13983 0.00807 0.00000 0.02060 0.02063 5.16046 R43 5.21170 0.02256 0.00000 0.05478 0.05478 5.26648 R44 5.10558 0.01135 0.00000 0.02707 0.02710 5.13268 R45 5.26411 0.00551 0.00000 0.01316 0.01314 5.27726 R46 5.26006 0.00510 0.00000 0.01254 0.01252 5.27258 R47 5.27571 0.00292 0.00000 0.00757 0.00758 5.28329 R48 5.28192 0.00477 0.00000 0.01108 0.01107 5.29300 A1 2.65962 0.00890 0.00000 0.01842 0.01846 2.67809 A2 1.36797 0.00173 0.00000 0.00442 0.00464 1.37261 A3 1.90694 -0.00828 0.00000 -0.01540 -0.01547 1.89147 A4 1.24819 0.00827 0.00000 0.01983 0.01983 1.26803 A5 1.64750 -0.00107 0.00000 -0.00517 -0.00515 1.64235 A6 1.71146 -0.00041 0.00000 -0.00237 -0.00238 1.70908 A7 1.64325 -0.00300 0.00000 -0.00857 -0.00855 1.63470 A8 1.99191 0.00142 0.00000 0.00468 0.00465 1.99656 A9 2.25783 0.00113 0.00000 0.00068 0.00057 2.25840 A10 1.98691 -0.00102 0.00000 0.00006 0.00003 1.98694 A11 1.91063 0.03537 0.00000 0.04389 0.04389 1.95452 A12 1.84166 -0.00089 0.00000 -0.00150 -0.00150 1.84016 A13 1.79588 -0.00100 0.00000 -0.00283 -0.00282 1.79306 A14 1.83985 0.00042 0.00000 0.00063 0.00066 1.84050 A15 1.97762 0.00046 0.00000 0.00103 0.00101 1.97863 A16 2.02258 0.00094 0.00000 0.00174 0.00172 2.02429 A17 1.96045 -0.00026 0.00000 0.00012 0.00012 1.96057 A18 1.91063 0.00469 0.00000 0.00735 0.00734 1.91797 A19 1.91063 -0.00080 0.00000 0.00019 0.00018 1.91081 A20 1.91063 -0.00089 0.00000 -0.00052 -0.00052 1.91011 A21 1.91063 0.00008 0.00000 0.00079 0.00078 1.91141 A22 1.91063 -0.00097 0.00000 -0.00149 -0.00149 1.90914 A23 1.91063 -0.00210 0.00000 -0.00632 -0.00633 1.90431 A24 2.09392 0.00323 0.00000 0.00500 0.00497 2.09889 A25 2.05494 0.00159 0.00000 0.00240 0.00237 2.05731 A26 2.09006 -0.00474 0.00000 -0.00699 -0.00694 2.08313 A27 1.91063 0.00331 0.00000 0.00528 0.00528 1.91591 A28 1.91063 0.00014 0.00000 0.00084 0.00086 1.91149 A29 1.91063 0.00237 0.00000 0.00640 0.00640 1.91703 A30 1.91063 -0.00245 0.00000 -0.00521 -0.00522 1.90541 A31 1.91063 -0.00179 0.00000 -0.00244 -0.00248 1.90815 A32 1.91063 -0.00158 0.00000 -0.00488 -0.00490 1.90574 A33 2.11693 0.00283 0.00000 0.00459 0.00456 2.12149 A34 2.11090 0.00211 0.00000 0.00355 0.00352 2.11441 A35 2.02331 -0.00504 0.00000 -0.00831 -0.00824 2.01507 A36 2.09440 -0.02579 0.00000 -0.03201 -0.03201 2.06239 A37 2.09440 0.02244 0.00000 0.02785 0.02785 2.12224 A38 2.09440 0.00335 0.00000 0.00416 0.00416 2.09855 A39 2.05427 0.00143 0.00000 0.00246 0.00243 2.05671 A40 2.10170 0.00356 0.00000 0.00557 0.00552 2.10722 A41 2.08267 -0.00482 0.00000 -0.00726 -0.00718 2.07548 A42 1.91063 0.00116 0.00000 0.00192 0.00192 1.91255 A43 1.68502 -0.00118 0.00000 -0.00150 -0.00152 1.68350 A44 1.82682 -0.00032 0.00000 -0.00102 -0.00103 1.82579 A45 2.12585 0.00441 0.00000 0.00971 0.00971 2.13556 A46 1.76560 -0.00068 0.00000 -0.00115 -0.00118 1.76443 A47 1.75968 0.00066 0.00000 0.00110 0.00108 1.76075 A48 2.05758 0.00320 0.00000 0.00721 0.00721 2.06479 A49 1.84584 0.00111 0.00000 0.00133 0.00131 1.84715 A50 1.68138 -0.00162 0.00000 -0.00222 -0.00223 1.67915 A51 2.13107 0.00473 0.00000 0.01015 0.01018 2.14125 A52 1.48997 -0.00014 0.00000 -0.00020 -0.00020 1.48977 A53 1.85680 -0.00644 0.00000 -0.00961 -0.00963 1.84718 A54 1.67086 -0.00620 0.00000 -0.01020 -0.01022 1.66064 A55 1.46011 0.00055 0.00000 0.00057 0.00055 1.46066 A56 1.83796 -0.00594 0.00000 -0.00887 -0.00888 1.82908 A57 1.70659 -0.00557 0.00000 -0.00928 -0.00929 1.69730 A58 2.04292 -0.00370 0.00000 -0.00630 -0.00629 2.03663 A59 2.10603 0.00398 0.00000 0.00681 0.00678 2.11281 A60 2.09791 -0.00075 0.00000 -0.00148 -0.00146 2.09644 A61 2.02437 -0.00246 0.00000 -0.00459 -0.00460 2.01978 A62 2.07042 0.00168 0.00000 0.00320 0.00316 2.07358 A63 2.16211 0.00019 0.00000 -0.00026 -0.00026 2.16185 A64 1.48559 -0.00021 0.00000 -0.00039 -0.00040 1.48519 A65 1.83991 -0.00603 0.00000 -0.00959 -0.00959 1.83032 A66 1.76145 -0.00479 0.00000 -0.00827 -0.00829 1.75316 A67 1.46910 -0.00015 0.00000 -0.00034 -0.00032 1.46877 A68 1.84368 -0.00594 0.00000 -0.00949 -0.00949 1.83419 A69 1.74892 -0.00528 0.00000 -0.00885 -0.00888 1.74005 A70 1.45580 0.00035 0.00000 0.00022 0.00021 1.45601 A71 1.84001 -0.00578 0.00000 -0.00900 -0.00899 1.83102 A72 1.70817 -0.00546 0.00000 -0.00864 -0.00867 1.69950 A73 1.49661 -0.00027 0.00000 -0.00062 -0.00063 1.49598 A74 1.86142 -0.00619 0.00000 -0.00930 -0.00931 1.85211 A75 1.66060 -0.00604 0.00000 -0.00949 -0.00952 1.65108 A76 2.05882 -0.00223 0.00000 -0.00387 -0.00388 2.05494 A77 2.12388 0.00408 0.00000 0.00765 0.00763 2.13151 A78 2.06921 -0.00227 0.00000 -0.00483 -0.00480 2.06441 A79 2.03562 -0.00224 0.00000 -0.00396 -0.00394 2.03167 A80 2.15424 0.00439 0.00000 0.00815 0.00811 2.16235 A81 2.06203 -0.00254 0.00000 -0.00503 -0.00502 2.05701 A82 2.01433 -0.00263 0.00000 -0.00466 -0.00467 2.00966 A83 2.05812 0.00154 0.00000 0.00292 0.00288 2.06101 A84 2.18518 0.00042 0.00000 -0.00027 -0.00026 2.18492 A85 2.04175 -0.00387 0.00000 -0.00664 -0.00665 2.03510 A86 2.11110 0.00435 0.00000 0.00743 0.00740 2.11850 A87 2.09467 -0.00098 0.00000 -0.00214 -0.00211 2.09257 A88 2.21288 0.01192 0.00000 0.02103 0.02109 2.23397 A89 2.26393 0.01227 0.00000 0.02143 0.02148 2.28541 A90 1.35661 0.00520 0.00000 0.01241 0.01240 1.36900 A91 1.43563 0.00530 0.00000 0.01266 0.01263 1.44826 A92 2.20288 0.01123 0.00000 0.01998 0.02004 2.22292 A93 1.34661 0.00516 0.00000 0.01268 0.01268 1.35929 D1 -2.46142 -0.00610 0.00000 -0.02525 -0.02518 -2.48660 D2 -1.11690 -0.01084 0.00000 -0.04000 -0.03991 -1.15680 D3 0.83314 -0.00814 0.00000 -0.03245 -0.03238 0.80075 D4 2.74518 -0.00525 0.00000 -0.02384 -0.02406 2.72112 D5 1.22001 -0.00202 0.00000 -0.00706 -0.00710 1.21291 D6 -2.98616 -0.00232 0.00000 -0.00780 -0.00784 -2.99400 D7 -0.92904 -0.00287 0.00000 -0.00863 -0.00866 -0.93770 D8 -0.05766 0.00069 0.00000 0.00249 0.00248 -0.05518 D9 2.01935 0.00039 0.00000 0.00176 0.00174 2.02110 D10 -2.20672 -0.00016 0.00000 0.00092 0.00093 -2.20579 D11 -2.06737 -0.00050 0.00000 -0.00094 -0.00093 -2.06830 D12 0.00965 -0.00080 0.00000 -0.00167 -0.00167 0.00798 D13 2.06676 -0.00135 0.00000 -0.00251 -0.00249 2.06428 D14 2.21202 0.00118 0.00000 0.00097 0.00096 2.21298 D15 -1.99415 0.00088 0.00000 0.00024 0.00022 -1.99392 D16 0.06297 0.00033 0.00000 -0.00059 -0.00059 0.06238 D17 -1.53653 -0.00705 0.00000 -0.01624 -0.01625 -1.55278 D18 2.55915 -0.01125 0.00000 -0.02582 -0.02582 2.53333 D19 1.13488 0.00219 0.00000 0.00358 0.00358 1.13846 D20 -1.05262 -0.00201 0.00000 -0.00600 -0.00600 -1.05862 D21 2.89531 0.00146 0.00000 -0.00071 -0.00074 2.89457 D22 0.70781 -0.00274 0.00000 -0.01030 -0.01032 0.69749 D23 -0.59353 0.00680 0.00000 0.01902 0.01899 -0.57454 D24 -2.78103 0.00259 0.00000 0.00943 0.00942 -2.77161 D25 -2.16767 0.00475 0.00000 0.01151 0.01141 -2.15626 D26 1.99417 0.00131 0.00000 0.00377 0.00368 1.99784 D27 1.04531 0.00258 0.00000 0.00562 0.00563 1.05094 D28 -1.07604 -0.00086 0.00000 -0.00212 -0.00210 -1.07814 D29 -0.67426 0.00368 0.00000 0.01153 0.01154 -0.66272 D30 -2.79561 0.00024 0.00000 0.00379 0.00381 -2.79180 D31 2.75911 -0.00116 0.00000 -0.00500 -0.00499 2.75412 D32 0.63776 -0.00460 0.00000 -0.01275 -0.01272 0.62504 D33 -2.50526 0.00943 0.00000 0.02126 0.02123 -2.48402 D34 1.57990 0.00457 0.00000 0.01066 0.01061 1.59051 D35 1.05784 0.00150 0.00000 0.00486 0.00488 1.06272 D36 -1.14018 -0.00336 0.00000 -0.00575 -0.00575 -1.14593 D37 2.78824 -0.00221 0.00000 -0.00899 -0.00894 2.77930 D38 0.59022 -0.00706 0.00000 -0.01959 -0.01957 0.57064 D39 -0.69980 0.00351 0.00000 0.01144 0.01145 -0.68835 D40 -2.89782 -0.00135 0.00000 0.00083 0.00082 -2.89700 D41 -3.14159 -0.00011 0.00000 0.00025 0.00025 -3.14134 D42 -1.04720 0.00237 0.00000 0.00584 0.00584 -1.04136 D43 1.04720 -0.00124 0.00000 -0.00211 -0.00211 1.04509 D44 1.43335 -0.00051 0.00000 -0.00093 -0.00092 1.43243 D45 -1.39236 0.00011 0.00000 -0.00103 -0.00104 -1.39340 D46 -0.51846 0.00097 0.00000 0.00281 0.00281 -0.51565 D47 2.93901 0.00159 0.00000 0.00271 0.00269 2.94170 D48 -2.82189 -0.00008 0.00000 -0.00022 -0.00018 -2.82207 D49 0.63558 0.00054 0.00000 -0.00031 -0.00030 0.63528 D50 1.41581 -0.00009 0.00000 0.00014 0.00016 1.41598 D51 -1.44554 0.00114 0.00000 0.00216 0.00216 -1.44338 D52 -2.88775 -0.00150 0.00000 -0.00278 -0.00276 -2.89051 D53 0.53409 -0.00027 0.00000 -0.00077 -0.00076 0.53333 D54 -0.55433 0.00008 0.00000 0.00090 0.00088 -0.55345 D55 2.86751 0.00131 0.00000 0.00291 0.00287 2.87038 D56 1.39627 -0.00067 0.00000 0.00008 0.00008 1.39635 D57 -1.42707 -0.00034 0.00000 -0.00126 -0.00129 -1.42836 D58 -0.63269 -0.00037 0.00000 0.00056 0.00056 -0.63213 D59 2.82716 -0.00004 0.00000 -0.00077 -0.00082 2.82634 D60 -2.94409 -0.00173 0.00000 -0.00284 -0.00281 -2.94690 D61 0.51576 -0.00140 0.00000 -0.00418 -0.00418 0.51158 D62 -3.14159 0.00109 0.00000 0.00346 0.00348 -3.13812 D63 -1.04720 0.00020 0.00000 0.00083 0.00084 -1.04636 D64 1.04720 -0.00020 0.00000 -0.00070 -0.00071 1.04649 D65 1.04720 -0.00085 0.00000 -0.00176 -0.00175 1.04545 D66 -3.14159 -0.00174 0.00000 -0.00439 -0.00439 3.13720 D67 -1.04720 -0.00214 0.00000 -0.00592 -0.00594 -1.05313 D68 -1.04720 0.00227 0.00000 0.00642 0.00642 -1.04077 D69 1.04720 0.00138 0.00000 0.00379 0.00379 1.05099 D70 -3.14159 0.00098 0.00000 0.00225 0.00224 -3.13935 D71 -1.01573 -0.00029 0.00000 -0.00281 -0.00280 -1.01853 D72 0.63579 -0.00643 0.00000 -0.01297 -0.01294 0.62286 D73 1.80361 0.00027 0.00000 -0.00096 -0.00095 1.80266 D74 -2.82805 -0.00587 0.00000 -0.01112 -0.01109 -2.83914 D75 1.02106 -0.00022 0.00000 0.00100 0.00099 1.02205 D76 -0.66076 0.00495 0.00000 0.00978 0.00976 -0.65100 D77 -1.80537 -0.00109 0.00000 -0.00133 -0.00134 -1.80671 D78 2.79599 0.00407 0.00000 0.00744 0.00743 2.80342 D79 -2.61799 -0.00125 0.00000 -0.00362 -0.00362 -2.62162 D80 0.52360 -0.00064 0.00000 -0.00124 -0.00124 0.52236 D81 1.57080 -0.00194 0.00000 -0.00470 -0.00469 1.56611 D82 -1.57080 -0.00134 0.00000 -0.00232 -0.00231 -1.57310 D83 -0.52360 0.00258 0.00000 0.00596 0.00595 -0.51765 D84 2.61799 0.00319 0.00000 0.00834 0.00833 2.62632 D85 -1.05972 0.00091 0.00000 0.00084 0.00084 -1.05888 D86 0.68569 -0.00388 0.00000 -0.00748 -0.00747 0.67822 D87 1.81495 0.00077 0.00000 0.00062 0.00061 1.81556 D88 -2.72282 -0.00403 0.00000 -0.00771 -0.00770 -2.73052 D89 1.07465 -0.00060 0.00000 -0.00015 -0.00015 1.07450 D90 -0.65318 0.00458 0.00000 0.00859 0.00857 -0.64461 D91 -1.80101 -0.00058 0.00000 -0.00010 -0.00011 -1.80112 D92 2.75434 0.00461 0.00000 0.00863 0.00862 2.76296 D93 2.61799 0.00827 0.00000 0.03033 0.03032 2.64832 D94 -0.52360 0.00767 0.00000 0.02796 0.02797 -0.49563 D95 -1.02599 -0.00003 0.00000 -0.00209 -0.00206 -1.02804 D96 0.65617 -0.00513 0.00000 -0.01026 -0.01023 0.64594 D97 1.80093 0.00120 0.00000 0.00162 0.00164 1.80257 D98 -2.80010 -0.00389 0.00000 -0.00654 -0.00654 -2.80663 D99 1.01268 0.00038 0.00000 0.00399 0.00396 1.01664 D100 -0.62982 0.00644 0.00000 0.01360 0.01357 -0.61625 D101 -1.80553 -0.00045 0.00000 0.00083 0.00081 -1.80472 D102 2.83516 0.00562 0.00000 0.01044 0.01042 2.84558 D103 -1.72386 -0.00265 0.00000 -0.00694 -0.00691 -1.73077 D104 1.13200 -0.00459 0.00000 -0.01094 -0.01093 1.12107 D105 0.22709 -0.00224 0.00000 -0.00566 -0.00566 0.22144 D106 3.08295 -0.00419 0.00000 -0.00966 -0.00968 3.07328 D107 1.63442 0.00198 0.00000 0.00551 0.00550 1.63992 D108 -1.27249 0.00457 0.00000 0.01284 0.01284 -1.25965 D109 -0.24206 0.00163 0.00000 0.00360 0.00361 -0.23845 D110 3.13422 0.00422 0.00000 0.01093 0.01095 -3.13802 D111 -1.59319 -0.00267 0.00000 -0.00700 -0.00698 -1.60018 D112 1.27842 -0.00484 0.00000 -0.01222 -0.01223 1.26618 D113 0.30435 -0.00106 0.00000 -0.00361 -0.00362 0.30072 D114 -3.10723 -0.00323 0.00000 -0.00883 -0.00887 -3.11610 D115 1.60427 0.00200 0.00000 0.00601 0.00600 1.61027 D116 -1.26561 0.00412 0.00000 0.01048 0.01050 -1.25511 D117 -0.29665 0.00117 0.00000 0.00393 0.00394 -0.29271 D118 3.11665 0.00329 0.00000 0.00840 0.00844 3.12510 D119 -1.63098 -0.00186 0.00000 -0.00467 -0.00470 -1.63567 D120 1.28239 -0.00477 0.00000 -0.01352 -0.01354 1.26885 D121 0.25753 -0.00072 0.00000 -0.00141 -0.00140 0.25614 D122 -3.11229 -0.00363 0.00000 -0.01025 -0.01024 -3.12253 D123 1.72976 0.00338 0.00000 0.00766 0.00763 1.73739 D124 -1.12809 0.00554 0.00000 0.01331 0.01330 -1.11478 D125 -0.24409 0.00134 0.00000 0.00368 0.00365 -0.24044 D126 -3.10194 0.00351 0.00000 0.00933 0.00932 -3.09262 D127 -0.38303 -0.00332 0.00000 -0.00542 -0.00538 -0.38841 D128 2.51016 -0.00587 0.00000 -0.01271 -0.01267 2.49749 D129 -2.23381 0.00283 0.00000 0.00370 0.00374 -2.23007 D130 0.65938 0.00028 0.00000 -0.00359 -0.00355 0.65583 D131 -0.91922 0.00258 0.00000 0.00704 0.00700 -0.91221 D132 0.59650 0.00010 0.00000 0.00307 0.00313 0.59963 D133 0.41103 0.00384 0.00000 0.00769 0.00764 0.41868 D134 -2.44623 0.00496 0.00000 0.01024 0.01019 -2.43603 D135 2.23751 -0.00167 0.00000 -0.00049 -0.00053 2.23698 D136 -0.61975 -0.00055 0.00000 0.00205 0.00202 -0.61773 D137 0.89793 -0.00144 0.00000 -0.00466 -0.00466 0.89327 D138 -0.59459 0.00015 0.00000 -0.00178 -0.00184 -0.59643 D139 -1.43751 0.00189 0.00000 0.00152 0.00154 -1.43597 D140 1.40939 -0.00056 0.00000 -0.00332 -0.00334 1.40605 D141 1.40191 -0.00353 0.00000 -0.00616 -0.00618 1.39573 D142 -1.48517 -0.00036 0.00000 0.00235 0.00236 -1.48281 D143 -0.39177 -0.00346 0.00000 -0.00716 -0.00713 -0.39891 D144 2.49298 -0.00434 0.00000 -0.00925 -0.00922 2.48376 D145 -2.22071 0.00254 0.00000 0.00237 0.00238 -2.21833 D146 0.66404 0.00167 0.00000 0.00027 0.00029 0.66433 D147 -0.93629 0.00132 0.00000 0.00416 0.00415 -0.93214 D148 0.59782 -0.00129 0.00000 -0.00023 -0.00017 0.59765 D149 0.38600 0.00317 0.00000 0.00638 0.00634 0.39235 D150 -2.49424 0.00425 0.00000 0.00946 0.00942 -2.48482 D151 2.21660 -0.00260 0.00000 -0.00282 -0.00283 2.21377 D152 -0.66364 -0.00151 0.00000 0.00027 0.00025 -0.66339 D153 0.92307 -0.00140 0.00000 -0.00465 -0.00463 0.91844 D154 -0.59096 0.00117 0.00000 -0.00035 -0.00043 -0.59139 D155 -0.40867 -0.00348 0.00000 -0.00696 -0.00690 -0.41556 D156 2.45199 -0.00471 0.00000 -0.01092 -0.01084 2.44115 D157 -2.23661 0.00188 0.00000 0.00141 0.00145 -2.23516 D158 0.62405 0.00065 0.00000 -0.00254 -0.00249 0.62156 D159 -0.89629 0.00148 0.00000 0.00496 0.00495 -0.89134 D160 0.59240 -0.00028 0.00000 0.00186 0.00190 0.59430 D161 0.37868 0.00298 0.00000 0.00457 0.00452 0.38320 D162 -2.51576 0.00601 0.00000 0.01374 0.01368 -2.50208 D163 2.23515 -0.00295 0.00000 -0.00434 -0.00438 2.23078 D164 -0.65928 0.00008 0.00000 0.00482 0.00479 -0.65450 D165 0.91487 -0.00268 0.00000 -0.00716 -0.00713 0.90774 D166 -0.60516 -0.00015 0.00000 -0.00302 -0.00306 -0.60822 D167 -1.45866 0.00225 0.00000 0.00346 0.00350 -1.45515 D168 1.41140 0.00009 0.00000 -0.00163 -0.00162 1.40978 D169 1.46927 -0.00216 0.00000 -0.00315 -0.00318 1.46609 D170 -1.39676 -0.00008 0.00000 0.00119 0.00118 -1.39558 D171 -1.39245 0.00397 0.00000 0.00702 0.00705 -1.38540 D172 1.49636 0.00034 0.00000 -0.00333 -0.00333 1.49304 D173 1.43853 -0.00210 0.00000 -0.00238 -0.00243 1.43610 D174 -1.41080 0.00056 0.00000 0.00410 0.00408 -1.40672 Item Value Threshold Converged? Maximum Force 0.063387 0.000450 NO RMS Force 0.009015 0.000300 NO Maximum Displacement 0.354436 0.001800 NO RMS Displacement 0.062084 0.001200 NO Predicted change in Energy=-4.329573D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.403122 0.346707 -0.992727 2 16 0 -4.450665 -0.419834 -3.357278 3 52 0 -3.836697 0.001412 1.888323 4 6 0 -4.041433 0.915887 -4.511947 5 48 0 -0.977427 -0.034427 2.104999 6 6 0 -4.085481 0.388151 -5.962974 7 48 0 -5.036874 2.332466 3.052596 8 6 0 -3.734054 1.518959 -6.937124 9 48 0 -5.186325 -2.416143 2.649010 10 8 0 -4.303595 1.485134 -8.235734 11 52 0 -1.652679 0.581175 -1.714712 12 8 0 -2.964783 2.451741 -6.609804 13 52 0 -5.794833 2.834971 -0.824880 14 52 0 -6.126551 -1.937961 -1.115425 15 1 0 -4.752179 1.719402 -4.399009 16 52 0 0.443287 2.332701 2.163944 17 1 0 -3.053699 1.286085 -4.296140 18 52 0 0.329162 -2.376155 1.494238 19 1 0 -3.371235 -0.412854 -6.077224 20 48 0 -0.907633 -2.056617 -0.992859 21 1 0 -5.073142 0.017285 -6.187787 22 48 0 -0.740367 2.841365 -0.309671 23 1 0 -4.390527 2.387813 -8.575633 24 52 0 -7.726368 2.458570 3.560431 25 52 0 -3.715756 4.731031 3.102638 26 52 0 -3.967400 -4.807943 2.056444 27 52 0 -7.890936 -2.401652 3.235200 28 48 0 -3.792972 4.506309 0.314371 29 48 0 -8.021305 2.098050 0.793563 30 48 0 -8.231565 -1.403777 0.655465 31 48 0 -4.118921 -3.866221 -0.571069 32 48 0 -1.105105 4.093459 3.542073 33 48 0 -1.302241 -4.352074 2.439012 34 52 0 -1.575710 5.373958 -1.144936 35 52 0 -1.974716 -4.274683 -2.326281 36 48 0 -8.385411 -0.025706 4.454852 37 52 0 -10.131737 0.504416 -0.095947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.486151 0.000000 3 Te 2.956437 5.298182 0.000000 4 C 3.583252 1.812425 6.468512 0.000000 5 Cd 4.634281 6.484474 2.867692 7.353585 0.000000 6 C 4.980558 2.752426 7.864752 1.544643 8.656256 7 Cd 4.550771 7.000377 2.868757 7.760149 4.793666 8 C 6.095709 4.133732 8.955556 2.517867 9.579770 9 Cd 4.637780 6.371965 2.871361 7.980759 4.866553 10 O 7.332603 5.239262 10.242849 3.776156 10.968282 11 Te 2.853274 3.395404 4.252990 3.693603 3.927484 12 O 6.168593 4.586144 8.887211 2.814077 9.277846 13 Te 2.855957 4.337463 4.384612 4.511293 6.326535 14 Te 2.864432 3.184213 4.245833 4.901891 6.364594 15 H 3.689022 2.398425 6.581803 1.078681 7.721838 16 Te 6.115262 7.874713 4.881510 8.166248 2.761377 17 H 3.689974 2.396484 6.364829 1.076679 6.857787 18 Te 5.999457 7.085983 4.812745 8.124894 2.750253 19 H 5.243456 2.926315 7.989882 2.159817 8.533598 20 Cd 4.241982 4.563181 4.595227 5.571398 3.700115 21 H 5.248437 2.930926 8.170226 2.163411 9.249209 22 Cd 4.483933 5.804278 4.741706 5.680108 3.762581 23 H 7.852816 5.926020 10.746907 4.336124 11.471373 24 Te 6.019566 8.177416 4.895213 9.006770 7.340403 25 Te 6.038773 8.294698 4.884515 8.523104 5.585993 26 Te 6.004808 6.985516 4.814067 8.712719 5.632828 27 Te 6.131370 7.695702 4.901596 9.265152 7.394438 28 Cd 4.402621 6.179033 4.772141 6.020482 5.634885 29 Cd 4.398782 6.026499 4.806801 6.736864 7.475529 30 Cd 4.520809 5.600488 4.775915 7.045581 7.523217 31 Cd 4.243505 4.444165 4.592042 6.197184 5.631427 32 Cd 6.743848 8.897395 5.190504 9.142551 4.372748 33 Cd 6.593242 7.679327 5.067501 9.141686 4.342712 34 Te 5.769807 6.835777 6.570919 6.106632 6.338032 35 Te 5.388207 4.696077 6.286084 5.999206 6.213743 36 Cd 6.758213 8.755966 5.222893 10.008009 7.771751 37 Te 5.800528 6.615520 6.619507 7.534068 9.430584 6 7 8 9 10 6 C 0.000000 7 Cd 9.271785 0.000000 8 C 1.533360 10.107108 0.000000 9 Cd 9.123716 4.768071 10.463655 0.000000 10 O 2.533058 11.343812 1.418418 11.596414 0.000000 11 Te 4.899337 6.103034 5.699574 6.364954 7.097057 12 O 2.435725 9.882802 1.252597 10.693792 2.317411 13 Te 5.942122 3.982692 6.583177 6.325535 7.678972 14 Te 5.751130 6.065998 7.180983 3.909431 8.107993 15 H 2.159329 7.482200 2.742040 8.183262 3.869958 16 Te 9.504620 5.551745 10.046979 7.381013 11.463182 17 H 2.156199 7.683216 2.737135 8.154121 4.137906 18 Te 9.096179 7.307115 10.137529 5.635219 11.447460 19 H 1.079264 9.678055 2.145453 9.135364 3.021724 20 Cd 6.385738 7.258126 7.490507 5.630247 8.748474 21 H 1.078684 9.526072 2.147018 9.166426 2.634553 22 Cd 7.011981 5.479397 7.391485 7.494113 8.795364 23 H 3.304192 11.646310 1.967378 12.235354 0.968461 24 Te 10.403746 2.739923 11.270319 5.571834 12.321220 25 Te 10.058957 2.738790 10.541089 7.310982 11.808475 26 Te 9.556380 7.288452 10.998563 2.749112 12.068337 27 Te 10.337838 5.530902 11.667349 2.767444 12.631645 28 Cd 7.513310 3.710898 7.842952 7.437225 9.082539 29 Cd 8.004077 3.750335 8.858859 5.644266 9.783927 30 Cd 8.012787 5.469168 9.296096 3.777909 10.140423 31 Cd 6.868293 7.238598 8.347152 3.689307 9.349770 32 Cd 10.628164 4.335838 11.106439 7.734910 12.480002 33 Cd 10.040394 7.681604 11.326723 4.344886 12.531214 34 Te 7.373649 6.232946 7.284840 9.387025 8.534853 35 Te 6.278765 9.053372 7.610613 6.206620 8.574427 36 Cd 11.277933 4.328972 12.401541 4.382854 13.416216 37 Te 8.425719 6.262006 9.421324 6.365654 10.059085 11 12 13 14 15 11 Te 0.000000 12 O 5.402089 0.000000 13 Te 4.798837 6.451465 0.000000 14 Te 5.169209 7.710673 4.793259 0.000000 15 H 4.255339 2.935766 3.886646 5.103638 0.000000 16 Te 4.743932 9.413170 6.935380 8.494445 8.392935 17 H 3.020517 2.592239 4.686417 5.473010 1.755899 18 Te 4.792793 9.991705 8.368839 6.977004 8.793405 19 H 4.793019 2.941896 6.633952 5.876833 3.044656 20 Cd 2.834452 7.490477 6.916689 5.221706 6.375007 21 H 5.659146 3.248054 6.100898 5.537284 2.489969 22 Cd 2.813345 6.692646 5.080660 7.245839 5.837475 23 H 7.604734 2.429262 7.889625 8.796635 4.245204 24 Te 8.260838 11.229712 4.806606 6.614569 8.529059 25 Te 6.684643 10.004532 4.831460 8.251027 8.149772 26 Te 6.972958 11.349543 8.369927 4.791605 9.213847 27 Te 8.503807 12.031065 6.949829 4.717626 9.225834 28 Cd 4.909654 7.269893 2.845823 7.001323 5.559035 29 Cd 7.010831 8.972366 2.849489 4.850124 6.147630 30 Cd 7.269080 9.766686 5.108432 2.802229 6.885353 31 Cd 5.212447 8.815612 6.912242 2.836387 6.800980 32 Cd 6.345846 10.450563 6.530515 9.126074 9.055279 33 Cd 6.458574 11.442772 9.082401 6.460335 9.773608 34 Te 4.827145 6.350879 4.934561 8.612501 5.833929 35 Te 4.904802 8.035769 8.209427 4.915708 6.923839 36 Cd 9.152132 12.567720 6.539889 6.307706 9.728136 37 Te 8.632539 9.878646 4.977105 4.800630 6.995154 16 17 18 19 20 16 Te 0.000000 17 H 7.420040 0.000000 18 Te 4.757611 7.640957 0.000000 19 H 9.487122 2.481831 8.653007 0.000000 20 Cd 5.572836 5.166326 2.795964 5.884051 0.000000 21 H 10.273439 3.044065 9.691592 1.758901 6.974225 22 Cd 2.789005 4.864394 5.623211 7.125733 4.948227 23 H 11.777406 4.616814 12.098477 3.889053 9.454204 24 Te 8.289106 9.215978 9.619526 10.958862 9.360262 25 Te 4.891909 8.188277 8.334291 10.528443 8.410162 26 Te 8.393719 8.850274 4.968914 9.264382 5.121545 27 Te 9.644738 9.680875 8.402476 10.540600 8.170805 28 Cd 5.107972 5.672140 8.108784 8.076417 7.287388 29 Cd 8.578014 7.158314 9.499461 8.668074 8.429525 30 Cd 9.565033 7.652715 8.656507 8.362646 7.535460 31 Cd 8.168273 6.446481 5.125547 6.542364 3.710114 32 Cd 2.719748 8.550786 6.935896 10.861541 7.643824 33 Cd 6.914388 8.956490 2.730994 9.608562 4.147599 34 Te 4.926893 5.368914 8.405833 7.812718 7.462097 35 Te 8.346639 5.997223 4.848570 5.561794 2.799375 36 Cd 9.421055 10.330915 9.499138 11.671182 9.472029 37 Te 10.967264 8.267482 10.966165 9.073117 9.614960 21 22 23 24 25 21 H 0.000000 22 Cd 7.829471 0.000000 23 H 3.433245 9.047403 0.000000 24 Te 10.393615 7.995526 12.586377 0.000000 25 Te 10.505898 4.905877 11.930130 4.632350 0.000000 26 Te 9.616279 8.632738 12.845193 8.318294 9.599472 27 Te 10.128371 9.549135 13.216944 4.873870 8.265886 28 Cd 8.004263 3.532685 9.158453 5.495612 2.798374 29 Cd 7.858784 7.401466 10.052280 2.805802 5.549970 30 Cd 7.669756 8.664339 10.693124 4.859195 8.001066 31 Cd 6.894902 7.514963 10.161680 8.371735 9.357960 32 Cd 11.270789 4.066535 12.670518 6.820141 2.723068 33 Cd 10.379434 7.721175 13.277273 9.429308 9.421691 34 Te 8.145939 2.794546 8.488552 8.274694 4.799483 35 Te 6.552287 7.498565 9.448777 10.633512 10.658671 36 Cd 11.146243 9.453438 13.841160 2.721388 6.801523 37 Te 7.933297 9.680126 10.412192 4.793080 8.322262 26 27 28 29 30 26 Te 0.000000 27 Te 4.751193 0.000000 28 Cd 9.477369 8.546606 0.000000 29 Cd 8.106895 5.121123 4.889595 0.000000 30 Cd 5.633311 2.786900 7.399093 3.510851 0.000000 31 Cd 2.795286 5.555245 8.425527 7.256952 4.947915 32 Cd 9.467565 9.398305 4.220561 7.705179 9.451907 33 Cd 2.730796 6.917295 9.443982 9.458193 7.738800 34 Te 10.938013 10.932876 2.792605 7.485656 9.668482 35 Te 4.843907 8.333066 9.347990 9.322360 7.502072 36 Cd 6.938369 2.716095 7.666371 4.248289 4.044514 37 Te 8.417422 4.956103 7.507560 2.790129 2.795796 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.452911 0.000000 33 Cd 4.150942 8.519545 0.000000 34 Te 9.600946 4.881517 10.368952 0.000000 35 Te 2.800934 10.257661 4.813131 9.728877 0.000000 36 Cd 7.629704 8.414484 8.541216 10.338571 10.253516 37 Te 7.448635 10.372874 10.390934 9.900426 9.713453 36 37 36 Cd 0.000000 37 Te 4.903107 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.126285 0.114677 1.795317 2 16 0 0.261551 1.260361 3.997602 3 52 0 -0.117667 0.067762 -1.150664 4 6 0 1.418669 0.434751 5.122026 5 48 0 2.355204 1.132307 -2.138245 6 6 0 1.464761 1.184114 6.471934 7 48 0 -0.459455 -2.724595 -1.712526 8 6 0 2.448065 0.486360 7.419271 9 48 0 -2.473332 1.597160 -1.747738 10 8 0 2.201209 0.560824 8.814057 11 52 0 2.811046 1.080152 1.762347 12 8 0 3.447252 -0.133630 6.987721 13 52 0 -0.111620 -2.694013 2.254829 14 52 0 -2.320689 1.558759 2.158524 15 1 0 1.098039 -0.582174 5.285156 16 52 0 4.581478 -0.487569 -2.350160 17 1 0 2.401816 0.428235 4.683144 18 52 0 2.671034 3.864365 -2.136296 19 1 0 1.789804 2.200344 6.309353 20 48 0 2.228012 3.604243 0.612064 21 1 0 0.483285 1.193050 6.919353 22 48 0 4.261010 -0.901557 0.389267 23 1 0 2.569019 -0.221309 9.250978 24 52 0 -2.896139 -3.950942 -1.455971 25 52 0 1.693463 -4.408604 -1.885805 26 52 0 -2.259700 4.337957 -1.744273 27 52 0 -4.986009 0.450576 -1.572964 28 48 0 2.115408 -3.680271 0.782975 29 48 0 -2.727772 -3.185824 1.238239 30 48 0 -4.334901 -0.068093 1.086708 31 48 0 -1.454311 3.950712 0.904313 32 48 0 3.650356 -2.937203 -3.077714 33 48 0 0.210063 4.851527 -2.790103 34 52 0 4.744227 -3.341857 1.662424 35 52 0 0.643390 5.475400 1.962710 36 48 0 -4.695615 -2.128052 -2.375162 37 52 0 -5.071067 -2.360337 2.508027 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0116756 0.0113705 0.0088189 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3510.3226517745 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. Warning! Te atom 25 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13396 LenP2D= 33833. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1008.25025625 A.U. after 21 cycles Convg = 0.6981D-08 -V/T = 2.2135 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13396 LenP2D= 33833. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.005995054 0.013784592 0.017962269 2 16 0.002408650 -0.023626144 -0.018561087 3 52 0.003689564 -0.002092619 0.022152441 4 6 -0.001779946 0.006419529 -0.030191921 5 48 -0.011804222 0.001152135 0.003476261 6 6 -0.003045913 0.017418258 -0.010059469 7 48 0.006316449 -0.012756260 -0.001677379 8 6 0.014930693 0.013605975 0.002527213 9 48 0.004125995 0.011437689 0.000719074 10 8 -0.005519580 -0.019767700 0.029243044 11 52 0.020370419 -0.003343816 -0.003968268 12 8 -0.012548792 -0.007453316 -0.007723755 13 52 -0.006152707 0.011121216 -0.000042859 14 52 -0.013061187 -0.020545290 0.004740580 15 1 -0.005325028 0.009980279 0.003038428 16 52 0.029087593 -0.000346961 0.015818499 17 1 0.008310591 0.005238026 0.003737029 18 52 0.028557862 -0.007861642 0.014287643 19 1 0.007005772 -0.009895125 -0.003024569 20 48 -0.007549530 -0.005800599 -0.018899022 21 1 -0.008427987 -0.006568320 -0.005180504 22 48 -0.004436184 0.013922108 -0.016111714 23 1 0.006750735 0.013032200 -0.009900072 24 52 -0.011684373 0.018576386 0.024470838 25 52 -0.004443097 0.022547555 0.024849452 26 52 -0.003913354 -0.026913088 0.018911684 27 52 -0.010194550 -0.023021539 0.021287325 28 48 0.003018009 0.003122769 -0.020573826 29 48 -0.007831708 -0.003146634 -0.018522048 30 48 -0.012032829 0.007567431 -0.015848127 31 48 0.003423248 0.001657784 -0.021332093 32 48 -0.002262316 0.000263861 -0.003988134 33 48 -0.002123239 0.002106854 -0.004552787 34 52 0.002016511 0.000762891 0.002106883 35 52 0.001571376 -0.001512383 0.001628560 36 48 -0.000099245 0.001415495 -0.003394983 37 52 -0.001352627 -0.000481595 0.002595394 ------------------------------------------------------------------- Cartesian Forces: Max 0.030191921 RMS 0.012469979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.044285245 RMS 0.006823274 Search for a local minimum. Step number 2 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.26D-02 DEPred=-4.33D-02 R= 9.84D-01 SS= 1.41D+00 RLast= 3.22D-01 DXNew= 5.0454D-01 9.6622D-01 Trust test= 9.84D-01 RLast= 3.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11701982 RMS(Int)= 0.00326355 Iteration 2 RMS(Cart)= 0.00797751 RMS(Int)= 0.00020011 Iteration 3 RMS(Cart)= 0.00001955 RMS(Int)= 0.00019993 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69814 0.04429 0.25001 0.00000 0.25001 4.94816 R2 5.58686 0.01989 0.14548 0.00000 0.14587 5.73272 R3 5.39191 0.02111 0.13736 0.00000 0.13751 5.52942 R4 5.39698 0.01474 0.08280 0.00000 0.08277 5.47975 R5 5.41299 0.02629 0.17109 0.00000 0.17151 5.58451 R6 3.42499 0.03383 0.12255 0.00000 0.12255 3.54753 R7 5.41915 0.00847 0.05540 0.00000 0.05517 5.47433 R8 5.42117 0.00732 0.05169 0.00000 0.05147 5.47264 R9 5.42609 0.00826 0.05775 0.00000 0.05733 5.48342 R10 2.91895 0.00377 0.01755 0.00000 0.01755 2.93650 R11 2.03841 0.01126 0.03281 0.00000 0.03281 2.07122 R12 2.03463 0.01017 0.02524 0.00000 0.02524 2.05987 R13 5.21825 0.01355 0.08299 0.00000 0.08302 5.30126 R14 5.19723 0.01455 0.08716 0.00000 0.08724 5.28446 R15 2.89763 -0.00859 -0.02509 0.00000 -0.02509 2.87254 R16 2.03951 0.01230 0.03501 0.00000 0.03501 2.07452 R17 2.03842 0.01106 0.03282 0.00000 0.03282 2.07124 R18 5.17770 0.01401 0.08298 0.00000 0.08302 5.26072 R19 5.17556 0.01498 0.08722 0.00000 0.08737 5.26293 R20 2.68042 -0.01804 -0.04377 0.00000 -0.04377 2.63665 R21 2.36706 -0.01528 -0.02193 0.00000 -0.02193 2.34513 R22 5.19507 0.01471 0.08813 0.00000 0.08816 5.28323 R23 5.22971 0.01321 0.08128 0.00000 0.08127 5.31098 R24 1.83013 0.01502 0.03198 0.00000 0.03198 1.86211 R25 5.35634 0.00865 0.04903 0.00000 0.04889 5.40523 R26 5.31645 0.01046 0.05568 0.00000 0.05566 5.37211 R27 5.37783 0.00808 0.05077 0.00000 0.05057 5.42840 R28 5.38475 0.00858 0.05255 0.00000 0.05241 5.43717 R29 5.29545 0.00908 0.04903 0.00000 0.04901 5.34446 R30 5.35999 0.00766 0.04579 0.00000 0.04563 5.40562 R31 5.27046 0.01955 0.10993 0.00000 0.10990 5.38035 R32 5.13958 0.00873 0.05185 0.00000 0.05200 5.19158 R33 5.28361 0.02074 0.11484 0.00000 0.11476 5.39836 R34 5.16083 0.00674 0.04220 0.00000 0.04242 5.20325 R35 5.29005 0.00229 0.02030 0.00000 0.02010 5.31015 R36 5.28093 0.00161 0.01334 0.00000 0.01335 5.29428 R37 5.30220 0.02066 0.11605 0.00000 0.11596 5.41816 R38 5.14268 0.00799 0.04865 0.00000 0.04881 5.19149 R39 5.28816 0.02090 0.11788 0.00000 0.11786 5.40602 R40 5.14585 0.00747 0.04590 0.00000 0.04605 5.19190 R41 5.28232 0.02080 0.11515 0.00000 0.11505 5.39738 R42 5.16046 0.00640 0.04126 0.00000 0.04146 5.20192 R43 5.26648 0.01938 0.10955 0.00000 0.10951 5.37599 R44 5.13268 0.00904 0.05420 0.00000 0.05436 5.18703 R45 5.27726 0.00390 0.02629 0.00000 0.02621 5.30347 R46 5.27258 0.00348 0.02504 0.00000 0.02493 5.29751 R47 5.28329 0.00208 0.01516 0.00000 0.01522 5.29850 R48 5.29300 0.00308 0.02215 0.00000 0.02208 5.31508 A1 2.67809 0.00624 0.03693 0.00000 0.03720 2.71528 A2 1.37261 0.00019 0.00929 0.00000 0.01061 1.38322 A3 1.89147 -0.00565 -0.03094 0.00000 -0.03132 1.86015 A4 1.26803 0.00606 0.03967 0.00000 0.03964 1.30766 A5 1.64235 -0.00002 -0.01030 0.00000 -0.01019 1.63217 A6 1.70908 -0.00041 -0.00475 0.00000 -0.00477 1.70431 A7 1.63470 -0.00224 -0.01711 0.00000 -0.01704 1.61766 A8 1.99656 0.00134 0.00930 0.00000 0.00912 2.00568 A9 2.25840 -0.00008 0.00114 0.00000 0.00052 2.25891 A10 1.98694 -0.00041 0.00006 0.00000 -0.00012 1.98682 A11 1.95452 0.01921 0.08778 0.00000 0.08778 2.04230 A12 1.84016 -0.00130 -0.00300 0.00000 -0.00298 1.83718 A13 1.79306 -0.00076 -0.00563 0.00000 -0.00554 1.78752 A14 1.84050 0.00024 0.00131 0.00000 0.00148 1.84198 A15 1.97863 0.00049 0.00202 0.00000 0.00191 1.98054 A16 2.02429 0.00085 0.00343 0.00000 0.00330 2.02759 A17 1.96057 0.00011 0.00025 0.00000 0.00024 1.96081 A18 1.91797 0.00279 0.01467 0.00000 0.01461 1.93258 A19 1.91081 -0.00113 0.00036 0.00000 0.00026 1.91107 A20 1.91011 -0.00190 -0.00104 0.00000 -0.00106 1.90905 A21 1.91141 0.00128 0.00156 0.00000 0.00148 1.91289 A22 1.90914 0.00095 -0.00299 0.00000 -0.00302 1.90612 A23 1.90431 -0.00203 -0.01265 0.00000 -0.01267 1.89163 A24 2.09889 0.00302 0.00994 0.00000 0.00977 2.10865 A25 2.05731 0.00179 0.00475 0.00000 0.00461 2.06192 A26 2.08313 -0.00478 -0.01388 0.00000 -0.01356 2.06957 A27 1.91591 0.00226 0.01055 0.00000 0.01051 1.92641 A28 1.91149 0.00006 0.00171 0.00000 0.00178 1.91327 A29 1.91703 0.00214 0.01280 0.00000 0.01277 1.92980 A30 1.90541 -0.00162 -0.01044 0.00000 -0.01049 1.89493 A31 1.90815 -0.00131 -0.00496 0.00000 -0.00519 1.90296 A32 1.90574 -0.00156 -0.00979 0.00000 -0.00990 1.89584 A33 2.12149 0.00253 0.00912 0.00000 0.00894 2.13043 A34 2.11441 0.00199 0.00703 0.00000 0.00683 2.12124 A35 2.01507 -0.00461 -0.01648 0.00000 -0.01608 1.99898 A36 2.06239 -0.02071 -0.06401 0.00000 -0.06402 1.99837 A37 2.12224 0.01665 0.05569 0.00000 0.05569 2.17793 A38 2.09855 0.00406 0.00832 0.00000 0.00831 2.10686 A39 2.05671 0.00155 0.00487 0.00000 0.00469 2.06140 A40 2.10722 0.00305 0.01104 0.00000 0.01074 2.11796 A41 2.07548 -0.00447 -0.01436 0.00000 -0.01390 2.06159 A42 1.91255 0.00197 0.00383 0.00000 0.00383 1.91638 A43 1.68350 -0.00065 -0.00304 0.00000 -0.00313 1.68037 A44 1.82579 -0.00077 -0.00207 0.00000 -0.00216 1.82363 A45 2.13556 0.00352 0.01942 0.00000 0.01943 2.15499 A46 1.76443 -0.00047 -0.00235 0.00000 -0.00252 1.76191 A47 1.76075 0.00047 0.00216 0.00000 0.00201 1.76276 A48 2.06479 0.00283 0.01442 0.00000 0.01444 2.07923 A49 1.84715 0.00058 0.00263 0.00000 0.00253 1.84968 A50 1.67915 -0.00071 -0.00445 0.00000 -0.00452 1.67464 A51 2.14125 0.00384 0.02035 0.00000 0.02049 2.16174 A52 1.48977 -0.00008 -0.00041 0.00000 -0.00040 1.48936 A53 1.84718 -0.00630 -0.01925 0.00000 -0.01938 1.82780 A54 1.66064 -0.00592 -0.02044 0.00000 -0.02052 1.64012 A55 1.46066 0.00076 0.00110 0.00000 0.00100 1.46166 A56 1.82908 -0.00584 -0.01775 0.00000 -0.01778 1.81130 A57 1.69730 -0.00572 -0.01857 0.00000 -0.01861 1.67869 A58 2.03663 -0.00336 -0.01258 0.00000 -0.01255 2.02408 A59 2.11281 0.00353 0.01357 0.00000 0.01339 2.12620 A60 2.09644 -0.00054 -0.00292 0.00000 -0.00284 2.09361 A61 2.01978 -0.00224 -0.00919 0.00000 -0.00922 2.01056 A62 2.07358 0.00202 0.00633 0.00000 0.00615 2.07973 A63 2.16185 -0.00027 -0.00051 0.00000 -0.00048 2.16137 A64 1.48519 -0.00036 -0.00081 0.00000 -0.00091 1.48428 A65 1.83032 -0.00578 -0.01918 0.00000 -0.01922 1.81109 A66 1.75316 -0.00508 -0.01658 0.00000 -0.01669 1.73647 A67 1.46877 0.00004 -0.00064 0.00000 -0.00054 1.46823 A68 1.83419 -0.00567 -0.01898 0.00000 -0.01900 1.81519 A69 1.74005 -0.00570 -0.01775 0.00000 -0.01790 1.72214 A70 1.45601 0.00054 0.00042 0.00000 0.00034 1.45636 A71 1.83102 -0.00553 -0.01799 0.00000 -0.01796 1.81306 A72 1.69950 -0.00586 -0.01734 0.00000 -0.01752 1.68198 A73 1.49598 -0.00053 -0.00126 0.00000 -0.00132 1.49466 A74 1.85211 -0.00590 -0.01862 0.00000 -0.01867 1.83343 A75 1.65108 -0.00585 -0.01904 0.00000 -0.01919 1.63189 A76 2.05494 -0.00221 -0.00777 0.00000 -0.00786 2.04708 A77 2.13151 0.00340 0.01526 0.00000 0.01511 2.14662 A78 2.06441 -0.00156 -0.00960 0.00000 -0.00944 2.05498 A79 2.03167 -0.00190 -0.00789 0.00000 -0.00779 2.02388 A80 2.16235 0.00363 0.01623 0.00000 0.01600 2.17835 A81 2.05701 -0.00206 -0.01003 0.00000 -0.00995 2.04706 A82 2.00966 -0.00217 -0.00934 0.00000 -0.00938 2.00027 A83 2.06101 0.00173 0.00577 0.00000 0.00552 2.06652 A84 2.18492 -0.00012 -0.00052 0.00000 -0.00047 2.18445 A85 2.03510 -0.00356 -0.01329 0.00000 -0.01335 2.02175 A86 2.11850 0.00372 0.01479 0.00000 0.01459 2.13309 A87 2.09257 -0.00056 -0.00421 0.00000 -0.00405 2.08852 A88 2.23397 0.01167 0.04217 0.00000 0.04251 2.27648 A89 2.28541 0.01180 0.04296 0.00000 0.04324 2.32864 A90 1.36900 0.00444 0.02480 0.00000 0.02471 1.39372 A91 1.44826 0.00411 0.02526 0.00000 0.02507 1.47333 A92 2.22292 0.01112 0.04007 0.00000 0.04038 2.26330 A93 1.35929 0.00448 0.02535 0.00000 0.02530 1.38459 D1 -2.48660 -0.00328 -0.05036 0.00000 -0.05000 -2.53660 D2 -1.15680 -0.00729 -0.07981 0.00000 -0.07924 -1.23605 D3 0.80075 -0.00536 -0.06477 0.00000 -0.06438 0.73637 D4 2.72112 -0.00316 -0.04812 0.00000 -0.04944 2.67168 D5 1.21291 -0.00214 -0.01421 0.00000 -0.01443 1.19849 D6 -2.99400 -0.00246 -0.01568 0.00000 -0.01593 -3.00993 D7 -0.93770 -0.00258 -0.01731 0.00000 -0.01747 -0.95517 D8 -0.05518 0.00090 0.00496 0.00000 0.00492 -0.05026 D9 2.02110 0.00057 0.00349 0.00000 0.00342 2.02451 D10 -2.20579 0.00046 0.00186 0.00000 0.00188 -2.20391 D11 -2.06830 -0.00040 -0.00187 0.00000 -0.00183 -2.07014 D12 0.00798 -0.00073 -0.00334 0.00000 -0.00334 0.00463 D13 2.06428 -0.00084 -0.00498 0.00000 -0.00488 2.05940 D14 2.21298 0.00048 0.00192 0.00000 0.00188 2.21486 D15 -1.99392 0.00016 0.00045 0.00000 0.00037 -1.99356 D16 0.06238 0.00004 -0.00119 0.00000 -0.00117 0.06121 D17 -1.55278 -0.00495 -0.03250 0.00000 -0.03252 -1.58530 D18 2.53333 -0.00824 -0.05165 0.00000 -0.05161 2.48172 D19 1.13846 0.00156 0.00715 0.00000 0.00712 1.14558 D20 -1.05862 -0.00173 -0.01200 0.00000 -0.01197 -1.07058 D21 2.89457 0.00131 -0.00149 0.00000 -0.00167 2.89290 D22 0.69749 -0.00199 -0.02063 0.00000 -0.02076 0.67673 D23 -0.57454 0.00453 0.03799 0.00000 0.03782 -0.53672 D24 -2.77161 0.00123 0.01884 0.00000 0.01873 -2.75289 D25 -2.15626 0.00417 0.02282 0.00000 0.02220 -2.13406 D26 1.99784 0.00113 0.00735 0.00000 0.00681 2.00465 D27 1.05094 0.00242 0.01125 0.00000 0.01128 1.06221 D28 -1.07814 -0.00063 -0.00421 0.00000 -0.00411 -1.08225 D29 -0.66272 0.00236 0.02308 0.00000 0.02314 -0.63958 D30 -2.79180 -0.00068 0.00762 0.00000 0.00775 -2.78405 D31 2.75412 -0.00035 -0.00997 0.00000 -0.00987 2.74425 D32 0.62504 -0.00339 -0.02543 0.00000 -0.02526 0.59978 D33 -2.48402 0.00673 0.04247 0.00000 0.04232 -2.44170 D34 1.59051 0.00263 0.02121 0.00000 0.02094 1.61145 D35 1.06272 0.00128 0.00975 0.00000 0.00985 1.07257 D36 -1.14593 -0.00281 -0.01150 0.00000 -0.01153 -1.15747 D37 2.77930 -0.00064 -0.01789 0.00000 -0.01762 2.76168 D38 0.57064 -0.00473 -0.03914 0.00000 -0.03900 0.53165 D39 -0.68835 0.00283 0.02290 0.00000 0.02293 -0.66542 D40 -2.89700 -0.00126 0.00164 0.00000 0.00155 -2.89545 D41 -3.14134 -0.00018 0.00050 0.00000 0.00049 -3.14086 D42 -1.04136 0.00243 0.01168 0.00000 0.01170 -1.02966 D43 1.04509 -0.00190 -0.00422 0.00000 -0.00423 1.04086 D44 1.43243 -0.00059 -0.00183 0.00000 -0.00173 1.43070 D45 -1.39340 0.00018 -0.00207 0.00000 -0.00213 -1.39553 D46 -0.51565 0.00084 0.00562 0.00000 0.00565 -0.51000 D47 2.94170 0.00160 0.00538 0.00000 0.00525 2.94696 D48 -2.82207 -0.00071 -0.00036 0.00000 -0.00013 -2.82220 D49 0.63528 0.00006 -0.00060 0.00000 -0.00052 0.63476 D50 1.41598 0.00009 0.00033 0.00000 0.00045 1.41643 D51 -1.44338 0.00122 0.00432 0.00000 0.00434 -1.43904 D52 -2.89051 -0.00166 -0.00551 0.00000 -0.00536 -2.89586 D53 0.53333 -0.00053 -0.00152 0.00000 -0.00147 0.53185 D54 -0.55345 0.00018 0.00175 0.00000 0.00164 -0.55182 D55 2.87038 0.00131 0.00574 0.00000 0.00552 2.87590 D56 1.39635 -0.00079 0.00016 0.00000 0.00017 1.39652 D57 -1.42836 -0.00044 -0.00258 0.00000 -0.00277 -1.43113 D58 -0.63213 0.00019 0.00111 0.00000 0.00105 -0.63108 D59 2.82634 0.00054 -0.00163 0.00000 -0.00189 2.82445 D60 -2.94690 -0.00150 -0.00562 0.00000 -0.00541 -2.95231 D61 0.51158 -0.00116 -0.00836 0.00000 -0.00835 0.50323 D62 -3.13812 0.00107 0.00695 0.00000 0.00702 -3.13110 D63 -1.04636 0.00050 0.00168 0.00000 0.00171 -1.04465 D64 1.04649 -0.00007 -0.00142 0.00000 -0.00145 1.04503 D65 1.04545 -0.00008 -0.00350 0.00000 -0.00347 1.04197 D66 3.13720 -0.00065 -0.00878 0.00000 -0.00878 3.12842 D67 -1.05313 -0.00121 -0.01187 0.00000 -0.01195 -1.06508 D68 -1.04077 0.00105 0.01285 0.00000 0.01289 -1.02788 D69 1.05099 0.00048 0.00758 0.00000 0.00758 1.05857 D70 -3.13935 -0.00009 0.00448 0.00000 0.00442 -3.13494 D71 -1.01853 -0.00015 -0.00560 0.00000 -0.00552 -1.02405 D72 0.62286 -0.00594 -0.02588 0.00000 -0.02569 0.59717 D73 1.80266 0.00028 -0.00190 0.00000 -0.00184 1.80082 D74 -2.83914 -0.00551 -0.02218 0.00000 -0.02200 -2.86114 D75 1.02205 -0.00033 0.00198 0.00000 0.00191 1.02397 D76 -0.65100 0.00492 0.01952 0.00000 0.01940 -0.63160 D77 -1.80671 -0.00101 -0.00268 0.00000 -0.00274 -1.80945 D78 2.80342 0.00424 0.01485 0.00000 0.01475 2.81817 D79 -2.62162 -0.00121 -0.00725 0.00000 -0.00727 -2.62889 D80 0.52236 -0.00061 -0.00248 0.00000 -0.00245 0.51990 D81 1.56611 -0.00166 -0.00938 0.00000 -0.00932 1.55678 D82 -1.57310 -0.00105 -0.00461 0.00000 -0.00450 -1.57761 D83 -0.51765 0.00200 0.01189 0.00000 0.01178 -0.50587 D84 2.62632 0.00260 0.01666 0.00000 0.01660 2.64293 D85 -1.05888 0.00087 0.00168 0.00000 0.00166 -1.05722 D86 0.67822 -0.00424 -0.01494 0.00000 -0.01491 0.66332 D87 1.81556 0.00073 0.00123 0.00000 0.00121 1.81677 D88 -2.73052 -0.00438 -0.01540 0.00000 -0.01535 -2.74588 D89 1.07450 -0.00072 -0.00030 0.00000 -0.00033 1.07416 D90 -0.64461 0.00483 0.01715 0.00000 0.01706 -0.62755 D91 -1.80112 -0.00067 -0.00022 0.00000 -0.00026 -1.80139 D92 2.76296 0.00487 0.01723 0.00000 0.01713 2.78009 D93 2.64832 0.00832 0.06064 0.00000 0.06056 2.70888 D94 -0.49563 0.00773 0.05594 0.00000 0.05603 -0.43960 D95 -1.02804 0.00032 -0.00411 0.00000 -0.00390 -1.03194 D96 0.64594 -0.00515 -0.02047 0.00000 -0.02033 0.62561 D97 1.80257 0.00135 0.00328 0.00000 0.00341 1.80599 D98 -2.80663 -0.00411 -0.01307 0.00000 -0.01302 -2.81965 D99 1.01664 0.00014 0.00792 0.00000 0.00776 1.02440 D100 -0.61625 0.00606 0.02714 0.00000 0.02694 -0.58931 D101 -1.80472 -0.00060 0.00162 0.00000 0.00150 -1.80322 D102 2.84558 0.00532 0.02083 0.00000 0.02068 2.86626 D103 -1.73077 -0.00159 -0.01382 0.00000 -0.01365 -1.74442 D104 1.12107 -0.00312 -0.02187 0.00000 -0.02185 1.09922 D105 0.22144 -0.00170 -0.01131 0.00000 -0.01128 0.21016 D106 3.07328 -0.00323 -0.01936 0.00000 -0.01948 3.05380 D107 1.63992 0.00157 0.01100 0.00000 0.01092 1.65084 D108 -1.25965 0.00375 0.02568 0.00000 0.02566 -1.23399 D109 -0.23845 0.00130 0.00721 0.00000 0.00728 -0.23118 D110 -3.13802 0.00348 0.02189 0.00000 0.02201 -3.11601 D111 -1.60018 -0.00229 -0.01397 0.00000 -0.01385 -1.61403 D112 1.26618 -0.00409 -0.02447 0.00000 -0.02452 1.24166 D113 0.30072 -0.00092 -0.00725 0.00000 -0.00734 0.29338 D114 -3.11610 -0.00272 -0.01775 0.00000 -0.01801 -3.13412 D115 1.61027 0.00188 0.01200 0.00000 0.01195 1.62222 D116 -1.25511 0.00364 0.02099 0.00000 0.02110 -1.23402 D117 -0.29271 0.00105 0.00789 0.00000 0.00799 -0.28472 D118 3.12510 0.00281 0.01688 0.00000 0.01714 -3.14095 D119 -1.63567 -0.00188 -0.00939 0.00000 -0.00951 -1.64518 D120 1.26885 -0.00424 -0.02708 0.00000 -0.02720 1.24165 D121 0.25614 -0.00039 -0.00280 0.00000 -0.00273 0.25341 D122 -3.12253 -0.00275 -0.02049 0.00000 -0.02042 3.14024 D123 1.73739 0.00247 0.01526 0.00000 0.01511 1.75250 D124 -1.11478 0.00412 0.02660 0.00000 0.02656 -1.08822 D125 -0.24044 0.00076 0.00730 0.00000 0.00712 -0.23332 D126 -3.09262 0.00241 0.01865 0.00000 0.01858 -3.07404 D127 -0.38841 -0.00317 -0.01075 0.00000 -0.01052 -0.39893 D128 2.49749 -0.00515 -0.02533 0.00000 -0.02509 2.47240 D129 -2.23007 0.00281 0.00748 0.00000 0.00769 -2.22239 D130 0.65583 0.00084 -0.00710 0.00000 -0.00688 0.64895 D131 -0.91221 0.00229 0.01401 0.00000 0.01376 -0.89845 D132 0.59963 0.00010 0.00626 0.00000 0.00661 0.60624 D133 0.41868 0.00342 0.01529 0.00000 0.01500 0.43367 D134 -2.43603 0.00421 0.02039 0.00000 0.02014 -2.41589 D135 2.23698 -0.00194 -0.00106 0.00000 -0.00130 2.23567 D136 -0.61773 -0.00115 0.00404 0.00000 0.00384 -0.61389 D137 0.89327 -0.00138 -0.00931 0.00000 -0.00925 0.88402 D138 -0.59643 -0.00010 -0.00367 0.00000 -0.00400 -0.60043 D139 -1.43597 0.00207 0.00308 0.00000 0.00317 -1.43280 D140 1.40605 0.00007 -0.00668 0.00000 -0.00679 1.39927 D141 1.39573 -0.00309 -0.01236 0.00000 -0.01245 1.38328 D142 -1.48281 -0.00047 0.00472 0.00000 0.00479 -1.47802 D143 -0.39891 -0.00318 -0.01426 0.00000 -0.01409 -0.41300 D144 2.48376 -0.00389 -0.01845 0.00000 -0.01826 2.46550 D145 -2.21833 0.00254 0.00476 0.00000 0.00482 -2.21351 D146 0.66433 0.00183 0.00057 0.00000 0.00066 0.66499 D147 -0.93214 0.00156 0.00830 0.00000 0.00824 -0.92390 D148 0.59765 -0.00113 -0.00034 0.00000 0.00000 0.59765 D149 0.39235 0.00278 0.01269 0.00000 0.01245 0.40479 D150 -2.48482 0.00370 0.01884 0.00000 0.01858 -2.46624 D151 2.21377 -0.00262 -0.00565 0.00000 -0.00574 2.20804 D152 -0.66339 -0.00170 0.00050 0.00000 0.00039 -0.66300 D153 0.91844 -0.00146 -0.00926 0.00000 -0.00909 0.90935 D154 -0.59139 0.00086 -0.00085 0.00000 -0.00130 -0.59268 D155 -0.41556 -0.00277 -0.01379 0.00000 -0.01339 -0.42895 D156 2.44115 -0.00363 -0.02168 0.00000 -0.02121 2.41994 D157 -2.23516 0.00227 0.00290 0.00000 0.00318 -2.23197 D158 0.62156 0.00140 -0.00498 0.00000 -0.00464 0.61692 D159 -0.89134 0.00142 0.00989 0.00000 0.00980 -0.88154 D160 0.59430 -0.00012 0.00380 0.00000 0.00406 0.59836 D161 0.38320 0.00267 0.00904 0.00000 0.00875 0.39195 D162 -2.50208 0.00497 0.02736 0.00000 0.02702 -2.47505 D163 2.23078 -0.00296 -0.00875 0.00000 -0.00894 2.22184 D164 -0.65450 -0.00066 0.00957 0.00000 0.00933 -0.64516 D165 0.90774 -0.00251 -0.01425 0.00000 -0.01404 0.89371 D166 -0.60822 0.00009 -0.00612 0.00000 -0.00637 -0.61459 D167 -1.45515 0.00264 0.00701 0.00000 0.00727 -1.44788 D168 1.40978 0.00074 -0.00325 0.00000 -0.00318 1.40660 D169 1.46609 -0.00239 -0.00637 0.00000 -0.00656 1.45953 D170 -1.39558 -0.00065 0.00236 0.00000 0.00231 -1.39327 D171 -1.38540 0.00358 0.01411 0.00000 0.01429 -1.37111 D172 1.49304 0.00069 -0.00666 0.00000 -0.00662 1.48641 D173 1.43610 -0.00254 -0.00486 0.00000 -0.00517 1.43094 D174 -1.40672 -0.00038 0.00816 0.00000 0.00806 -1.39867 Item Value Threshold Converged? Maximum Force 0.044285 0.000450 NO RMS Force 0.006823 0.000300 NO Maximum Displacement 0.699737 0.001800 NO RMS Displacement 0.122472 0.001200 NO Predicted change in Energy=-5.175882D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.348043 0.358439 -0.946507 2 16 0 -4.377214 -0.336566 -3.470870 3 52 0 -3.823015 -0.021490 2.017087 4 6 0 -4.054503 1.016427 -4.731594 5 48 0 -0.938522 -0.068011 2.280713 6 6 0 -4.106559 0.445975 -6.176090 7 48 0 -5.049384 2.333310 3.173685 8 6 0 -3.829669 1.544755 -7.189334 9 48 0 -5.214395 -2.461145 2.746474 10 8 0 -4.447658 1.359989 -8.426542 11 52 0 -1.505650 0.577576 -1.605674 12 8 0 -3.114142 2.536871 -6.980090 13 52 0 -5.759025 2.885445 -0.767709 14 52 0 -6.128230 -1.996906 -1.074781 15 1 0 -4.806196 1.806376 -4.620934 16 52 0 0.534146 2.317574 2.380676 17 1 0 -3.070772 1.450486 -4.552579 18 52 0 0.403553 -2.443881 1.669132 19 1 0 -3.344699 -0.335967 -6.291332 20 48 0 -0.811776 -2.104435 -0.893763 21 1 0 -5.090419 0.009193 -6.382407 22 48 0 -0.615940 2.861924 -0.166344 23 1 0 -4.568702 2.230310 -8.872490 24 52 0 -7.788805 2.494012 3.642294 25 52 0 -3.716159 4.776970 3.259675 26 52 0 -3.988733 -4.903495 2.155727 27 52 0 -7.968651 -2.462276 3.305672 28 48 0 -3.739317 4.556153 0.407559 29 48 0 -8.042994 2.128458 0.809910 30 48 0 -8.283471 -1.439784 0.669659 31 48 0 -4.096001 -3.934624 -0.528949 32 48 0 -1.094314 4.088438 3.707181 33 48 0 -1.309552 -4.410640 2.551495 34 52 0 -1.456684 5.405278 -0.987033 35 52 0 -1.895531 -4.321675 -2.237440 36 48 0 -8.456974 -0.033262 4.487062 37 52 0 -10.147004 0.511199 -0.093538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.618453 0.000000 3 Te 3.033626 5.524860 0.000000 4 C 3.853051 1.877274 6.831951 0.000000 5 Cd 4.713984 6.706522 2.896889 7.749696 0.000000 6 C 5.235888 2.829106 8.211399 1.553929 9.045339 7 Cd 4.622550 7.192368 2.895994 8.075729 4.843854 8 C 6.375653 4.203112 9.338702 2.523919 10.032025 9 Cd 4.726386 6.623449 2.901700 8.328286 4.922105 10 O 7.547447 5.238506 10.553106 3.731655 11.357752 11 Te 2.926042 3.544078 4.342057 4.057168 3.980254 12 O 6.532396 4.708143 9.380666 2.872588 9.863123 13 Te 2.899758 4.426945 4.466934 4.702234 6.422852 14 Te 2.955194 3.400592 4.333121 5.172310 6.474029 15 H 3.975908 2.469590 6.954931 1.096042 8.130496 16 Te 6.224477 8.087428 4.958656 8.563472 2.805308 17 H 3.978410 2.463826 6.774445 1.090037 7.317527 18 Te 6.105098 7.329129 4.883945 8.533305 2.796418 19 H 5.482340 3.003513 8.328115 2.183020 8.907381 20 Cd 4.309723 4.741222 4.677528 5.914728 3.773643 21 H 5.497464 3.017492 8.494631 2.193816 9.606969 22 Cd 4.561215 5.941163 4.833920 6.005920 3.831013 23 H 8.147012 5.983563 11.144934 4.345680 11.952172 24 Te 6.120180 8.381422 4.969562 9.287102 7.439372 25 Te 6.133079 8.478531 4.957889 8.838356 5.669874 26 Te 6.118898 7.257159 4.886784 9.082125 5.718507 27 Te 6.256697 7.958554 4.980380 9.592683 7.497051 28 Cd 4.452510 6.275972 4.853082 6.248191 5.721542 29 Cd 4.457648 6.151371 4.887512 6.917582 7.580321 30 Cd 4.618786 5.798268 4.870604 7.286334 7.643660 31 Cd 4.320679 4.656178 4.676477 6.494371 5.728401 32 Cd 6.793854 9.048896 5.214761 9.455839 4.397175 33 Cd 6.649253 7.891610 5.086032 9.488477 4.366854 34 Te 5.816544 6.904181 6.638830 6.327117 6.395587 35 Te 5.439191 4.853988 6.348841 6.275134 6.278793 36 Cd 6.823519 8.947911 5.251142 10.269723 7.835579 37 Te 5.863347 6.739106 6.688149 7.673681 9.527261 6 7 8 9 10 6 C 0.000000 7 Cd 9.584845 0.000000 8 C 1.520081 10.464306 0.000000 9 Cd 9.449381 4.816278 10.802082 0.000000 10 O 2.452815 11.656530 1.395254 11.833226 0.000000 11 Te 5.260299 6.203461 6.124847 6.475323 7.469392 12 O 2.450133 10.338556 1.240990 11.135406 2.292497 13 Te 6.158916 4.042652 6.837919 6.421225 7.918612 14 Te 6.006511 6.161505 7.430646 3.956337 8.254783 15 H 2.181443 7.816194 2.760205 8.523911 3.848436 16 Te 9.912480 5.639584 10.546336 7.484362 11.938647 17 H 2.172023 8.024303 2.745412 8.554072 4.112370 18 Te 9.499468 7.404036 10.597255 5.720340 11.829045 19 H 1.097791 9.980858 2.139794 9.470696 2.941413 20 Cd 6.727791 7.361727 7.877720 5.723777 9.053432 21 H 1.096051 9.834740 2.144428 9.458034 2.533037 22 Cd 7.357872 5.575899 7.834882 7.613499 9.228691 23 H 3.266190 12.056202 1.961930 12.546992 0.985384 24 Te 10.684291 2.783855 11.571518 5.655411 12.574024 25 Te 10.389591 2.785024 10.938094 7.409345 12.197480 26 Te 9.902015 7.384617 11.354972 2.795765 12.305538 27 Te 10.643190 5.615798 11.972160 2.810450 12.831677 28 Cd 7.769998 3.782692 8.172482 7.542470 9.421176 29 Cd 8.193319 3.819829 9.059842 5.728500 9.941279 30 Cd 8.238141 5.564684 9.513548 3.843900 10.261240 31 Cd 7.147025 7.342031 8.628745 3.761693 9.514650 32 Cd 10.955373 4.359779 11.518964 7.797119 12.880861 33 Cd 10.372112 7.736557 11.691940 4.368792 12.793169 34 Te 7.651329 6.297305 7.681356 9.483674 8.980901 35 Te 6.567504 9.138703 7.916890 6.270233 8.780640 36 Cd 11.526430 4.351699 12.658606 4.408921 13.593268 37 Te 8.572554 6.323019 9.556531 6.421147 10.131236 11 12 13 14 15 11 Te 0.000000 12 O 5.942257 0.000000 13 Te 4.911175 6.760960 0.000000 14 Te 5.317711 8.031969 4.905910 0.000000 15 H 4.636307 2.993708 4.113346 5.365438 0.000000 16 Te 4.804097 10.048981 7.059660 8.656915 8.820607 17 H 3.449033 2.659872 4.859121 5.773010 1.772858 18 Te 4.847538 10.582585 8.503956 7.098805 9.207123 19 H 5.115862 2.963232 6.834974 6.141593 3.084776 20 Cd 2.860326 7.992870 7.027806 5.320622 6.718753 21 H 5.999233 3.263748 6.343871 5.768221 2.532477 22 Cd 2.842798 7.264558 5.178177 7.403974 6.206110 23 H 8.057321 2.406430 8.217880 9.005873 4.279235 24 Te 8.407850 11.605574 4.870457 6.721358 8.811909 25 Te 6.796534 10.499202 4.896018 8.395891 8.492150 26 Te 7.096195 11.814699 8.505763 4.843748 9.571508 27 Te 8.667895 12.423954 7.076228 4.774106 9.542201 28 Cd 4.987128 7.684120 2.872584 7.130695 5.829687 29 Cd 7.139828 9.227377 2.877225 4.923110 6.330455 30 Cd 7.428710 10.052582 5.210227 2.828165 7.114729 31 Cd 5.313116 9.190294 7.023958 2.860531 7.085746 32 Cd 6.381362 10.986574 6.575056 9.232491 9.399116 33 Cd 6.496369 11.932123 9.167758 6.495819 10.115412 34 Te 4.867424 6.847748 4.990771 8.753477 6.113637 35 Te 4.955179 8.427182 8.308386 4.967099 7.190691 36 Cd 9.263663 12.909183 6.588657 6.341376 9.983388 37 Te 8.772910 10.049333 5.034472 4.837765 7.120325 16 17 18 19 20 16 Te 0.000000 17 H 7.862398 0.000000 18 Te 4.816098 8.120759 0.000000 19 H 9.863591 2.507930 9.047744 0.000000 20 Cd 5.664593 5.579199 2.856690 6.219077 0.000000 21 H 10.665644 3.082948 10.051298 1.781844 7.273199 22 Cd 2.847160 5.220864 5.706128 7.428870 5.023167 23 H 12.356391 4.638270 12.557754 3.840097 9.826728 24 Te 8.419877 9.513397 9.766826 11.244367 9.507916 25 Te 4.988623 8.515476 8.464191 10.839827 8.546357 26 Te 8.523548 9.285317 5.057533 9.624442 5.217968 27 Te 9.797966 10.052415 8.530673 10.862992 8.305671 28 Cd 5.212188 5.890254 8.231368 8.304439 7.391033 29 Cd 8.721834 7.344313 9.643065 8.864255 8.550462 30 Cd 9.736307 7.924497 8.801791 8.606118 7.662394 31 Cd 8.306272 6.800008 5.224927 6.835191 3.777409 32 Cd 2.747264 8.893189 7.004887 11.162878 7.720116 33 Cd 6.978342 9.376704 2.753440 9.946877 4.175664 34 Te 4.983852 5.564061 8.492643 8.041274 7.537930 35 Te 8.444522 6.329211 4.906445 5.866856 2.810009 36 Cd 9.529088 10.626749 9.605245 11.933179 9.575599 37 Te 11.111781 8.416553 11.097466 9.241304 9.727712 21 22 23 24 25 21 H 0.000000 22 Cd 8.173034 0.000000 23 H 3.377287 9.582288 0.000000 24 Te 10.674748 8.129642 12.925108 0.000000 25 Te 10.843894 5.001637 12.425850 4.684521 0.000000 26 Te 9.912010 8.778922 13.147210 8.448287 9.747020 27 Te 10.404386 9.719278 13.486573 4.970961 8.395980 28 Cd 8.282751 3.599342 9.602955 5.578018 2.860745 29 Cd 8.058438 7.526764 10.287369 2.867166 5.633601 30 Cd 7.875706 8.831457 10.877578 4.955402 8.137355 31 Cd 7.127799 7.644303 10.384822 8.506670 9.507356 32 Cd 11.593485 4.091134 13.182266 6.882050 2.747437 33 Cd 10.660417 7.794737 13.609986 9.531253 9.523941 34 Te 8.451735 2.801612 9.052376 8.366713 4.851239 35 Te 6.792973 7.584912 9.700425 10.758975 10.785096 36 Cd 11.378966 9.566509 14.096810 2.747216 6.864410 37 Te 8.085230 9.816944 10.542429 4.842426 8.414072 26 27 28 29 30 26 Te 0.000000 27 Te 4.808500 0.000000 28 Cd 9.623058 8.691644 0.000000 29 Cd 8.227796 5.225820 4.957542 0.000000 30 Cd 5.714059 2.844849 7.527901 3.579085 0.000000 31 Cd 2.856169 5.645311 8.549711 7.357463 5.019540 32 Cd 9.572854 9.504187 4.254680 7.779450 9.564087 33 Cd 2.752735 6.979148 9.534338 9.546317 7.810432 34 Te 11.070637 11.078422 2.806477 7.572716 9.808390 35 Te 4.901013 8.430080 9.445179 9.417105 7.586982 36 Cd 7.008529 2.744859 7.743472 4.285541 4.071974 37 Te 8.503083 5.014121 7.594156 2.803320 2.803847 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.556382 0.000000 33 Cd 4.180913 8.579992 0.000000 34 Te 9.716460 4.888867 10.435280 0.000000 35 Te 2.812618 10.330076 4.825473 9.816808 0.000000 36 Cd 7.707079 8.473805 8.601947 10.418612 10.327727 37 Te 7.521273 10.449560 10.455681 10.013590 9.799990 36 37 36 Cd 0.000000 37 Te 4.912692 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.132605 0.111815 1.829717 2 16 0 0.271976 1.228907 4.193818 3 52 0 -0.111814 0.066422 -1.193706 4 6 0 1.371153 0.395599 5.467225 5 48 0 2.368935 1.194370 -2.176347 6 6 0 1.345320 1.175761 6.810868 7 48 0 -0.395135 -2.760853 -1.753193 8 6 0 2.249116 0.502750 7.831092 9 48 0 -2.525305 1.558480 -1.800902 10 8 0 1.850956 0.672108 9.157561 11 52 0 2.860137 1.169699 1.773404 12 8 0 3.269878 -0.146183 7.553628 13 52 0 -0.059975 -2.746991 2.275517 14 52 0 -2.430518 1.546467 2.154281 15 1 0 1.026367 -0.631692 5.631852 16 52 0 4.678497 -0.383161 -2.393314 17 1 0 2.394393 0.359010 5.093298 18 52 0 2.645227 3.977103 -2.172596 19 1 0 1.703380 2.200805 6.648933 20 48 0 2.188477 3.705982 0.634280 21 1 0 0.325815 1.220209 7.210818 22 48 0 4.364651 -0.815424 0.403286 23 1 0 2.200453 -0.066775 9.707910 24 52 0 -2.833190 -4.080506 -1.499714 25 52 0 1.818749 -4.442722 -1.915650 26 52 0 -2.384330 4.350682 -1.794914 27 52 0 -5.062760 0.359939 -1.647763 28 48 0 2.227729 -3.682814 0.811828 29 48 0 -2.694293 -3.285999 1.251668 30 48 0 -4.416327 -0.153407 1.074693 31 48 0 -1.568591 3.977116 0.916676 32 48 0 3.757328 -2.879645 -3.076301 33 48 0 0.122746 4.887466 -2.796903 34 52 0 4.866854 -3.263596 1.669492 35 52 0 0.523756 5.535158 1.968060 36 48 0 -4.666441 -2.247408 -2.408635 37 52 0 -5.083487 -2.485815 2.480513 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0113028 0.0109909 0.0085947 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3447.5686622566 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 11 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. Warning! Te atom 25 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13276 LenP2D= 33258. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7553 S= 0.5026 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1008.30592747 A.U. after 21 cycles Convg = 0.8774D-08 -V/T = 2.2140 = 0.0000 = 0.0000 = 0.5000 = 0.7540 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7540, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13276 LenP2D= 33258. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.005554587 0.006366747 0.004401878 2 16 0.005677730 -0.003294034 -0.016344110 3 52 0.002604837 -0.001563220 0.018022296 4 6 -0.003751792 0.002896234 -0.015790522 5 48 -0.008983006 0.000813412 0.001306939 6 6 -0.002916646 0.000608324 0.000658161 7 48 0.004602777 -0.009168102 -0.002098167 8 6 0.006373666 0.003067781 0.000982928 9 48 0.002950947 0.008437034 -0.001105691 10 8 -0.010968543 -0.000320357 0.008122614 11 52 0.009911172 -0.004281491 -0.003309910 12 8 -0.002777834 0.002020391 0.001108114 13 52 -0.003883456 0.007425859 0.002116116 14 52 -0.003036288 -0.010821837 0.001938224 15 1 0.000900815 -0.000613095 0.003554881 16 52 0.020435563 -0.001172594 0.012658142 17 1 0.001443830 0.000441304 0.004647219 18 52 0.020152548 -0.004832150 0.011549828 19 1 -0.001287310 -0.001342642 -0.000480031 20 48 -0.006685119 -0.005090962 -0.014333408 21 1 0.002608542 -0.001589348 -0.001210212 22 48 -0.003910674 0.011073722 -0.012042612 23 1 0.007587322 -0.002619221 -0.005018750 24 52 -0.007828828 0.013253279 0.018520415 25 52 -0.003743445 0.015433587 0.018788972 26 52 -0.003361436 -0.018772329 0.014718257 27 52 -0.006930191 -0.016456213 0.016320795 28 48 0.003265446 0.001698383 -0.015764758 29 48 -0.005352913 -0.003329222 -0.014398791 30 48 -0.008575125 0.006775598 -0.011995957 31 48 0.003587786 0.002348730 -0.016227259 32 48 -0.003391664 -0.001429774 -0.006584234 33 48 -0.003303951 0.003934283 -0.006114228 34 52 0.000869341 -0.000655101 0.003274350 35 52 0.000984476 -0.000182744 0.003327957 36 48 0.001796851 0.001257355 -0.006604692 37 52 0.000489157 -0.000317587 0.003405246 ------------------------------------------------------------------- Cartesian Forces: Max 0.020435563 RMS 0.008123761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019219900 RMS 0.003941855 Search for a local minimum. Step number 3 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.094 exceeds DXMaxT= 0.505 scaled by 0.922 Quartic linear search produced a step of 1.68098. Iteration 1 RMS(Cart)= 0.17345699 RMS(Int)= 0.01410904 Iteration 2 RMS(Cart)= 0.03487544 RMS(Int)= 0.00090145 Iteration 3 RMS(Cart)= 0.00179901 RMS(Int)= 0.00060244 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00060244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.94816 0.01922 0.42027 0.00000 0.42027 5.36843 R2 5.73272 0.01253 0.24520 0.00000 0.24629 5.97902 R3 5.52942 0.01122 0.23115 0.00000 0.23156 5.76098 R4 5.47975 0.00974 0.13914 0.00000 0.13906 5.61881 R5 5.58451 0.01298 0.28831 0.00000 0.28959 5.87409 R6 3.54753 0.00366 0.20600 0.00000 0.20600 3.75353 R7 5.47433 0.00451 0.09275 0.00000 0.09208 5.56641 R8 5.47264 0.00381 0.08652 0.00000 0.08585 5.55848 R9 5.48342 0.00402 0.09637 0.00000 0.09508 5.57850 R10 2.93650 -0.00376 0.02950 0.00000 0.02950 2.96600 R11 2.07122 -0.00070 0.05515 0.00000 0.05515 2.12637 R12 2.05987 0.00224 0.04243 0.00000 0.04243 2.10230 R13 5.30126 0.00771 0.13955 0.00000 0.13965 5.44091 R14 5.28446 0.00852 0.14665 0.00000 0.14686 5.43133 R15 2.87254 -0.00187 -0.04218 0.00000 -0.04218 2.83036 R16 2.07452 0.00011 0.05885 0.00000 0.05885 2.13338 R17 2.07124 -0.00148 0.05517 0.00000 0.05517 2.12640 R18 5.26072 0.00821 0.13956 0.00000 0.13967 5.40039 R19 5.26293 0.00898 0.14686 0.00000 0.14728 5.41021 R20 2.63665 -0.00086 -0.07358 0.00000 -0.07358 2.56306 R21 2.34513 0.00020 -0.03687 0.00000 -0.03687 2.30826 R22 5.28323 0.00868 0.14820 0.00000 0.14828 5.43151 R23 5.31098 0.00740 0.13661 0.00000 0.13655 5.44753 R24 1.86211 -0.00097 0.05376 0.00000 0.05376 1.91586 R25 5.40523 0.00520 0.08219 0.00000 0.08177 5.48700 R26 5.37211 0.00769 0.09356 0.00000 0.09349 5.46560 R27 5.42840 0.00408 0.08501 0.00000 0.08444 5.51284 R28 5.43717 0.00445 0.08811 0.00000 0.08771 5.52487 R29 5.34446 0.00682 0.08239 0.00000 0.08234 5.42679 R30 5.40562 0.00391 0.07670 0.00000 0.07625 5.48187 R31 5.38035 0.01375 0.18474 0.00000 0.18466 5.56501 R32 5.19158 0.00468 0.08741 0.00000 0.08788 5.27946 R33 5.39836 0.01402 0.19290 0.00000 0.19263 5.59100 R34 5.20325 0.00365 0.07130 0.00000 0.07198 5.27523 R35 5.31015 -0.00070 0.03378 0.00000 0.03317 5.34332 R36 5.29428 0.00000 0.02245 0.00000 0.02247 5.31675 R37 5.41816 0.01404 0.19493 0.00000 0.19465 5.61281 R38 5.19149 0.00387 0.08204 0.00000 0.08256 5.27405 R39 5.40602 0.01421 0.19813 0.00000 0.19810 5.60413 R40 5.19190 0.00355 0.07741 0.00000 0.07789 5.26979 R41 5.39738 0.01422 0.19340 0.00000 0.19315 5.59053 R42 5.20192 0.00322 0.06969 0.00000 0.07034 5.27225 R43 5.37599 0.01366 0.18408 0.00000 0.18392 5.55990 R44 5.18703 0.00477 0.09137 0.00000 0.09189 5.27892 R45 5.30347 0.00105 0.04406 0.00000 0.04383 5.34730 R46 5.29751 0.00066 0.04190 0.00000 0.04151 5.33902 R47 5.29850 0.00048 0.02558 0.00000 0.02573 5.32423 R48 5.31508 0.00017 0.03712 0.00000 0.03689 5.35197 A1 2.71528 0.00268 0.06252 0.00000 0.06319 2.77847 A2 1.38322 -0.00114 0.01783 0.00000 0.02178 1.40500 A3 1.86015 -0.00218 -0.05266 0.00000 -0.05365 1.80650 A4 1.30766 0.00264 0.06663 0.00000 0.06625 1.37391 A5 1.63217 0.00080 -0.01712 0.00000 -0.01678 1.61539 A6 1.70431 -0.00040 -0.00803 0.00000 -0.00810 1.69621 A7 1.61766 -0.00099 -0.02865 0.00000 -0.02850 1.58915 A8 2.00568 0.00122 0.01533 0.00000 0.01479 2.02046 A9 2.25891 -0.00155 0.00087 0.00000 -0.00093 2.25799 A10 1.98682 0.00047 -0.00020 0.00000 -0.00078 1.98604 A11 2.04230 0.00084 0.14755 0.00000 0.14755 2.18985 A12 1.83718 -0.00144 -0.00501 0.00000 -0.00498 1.83219 A13 1.78752 -0.00046 -0.00931 0.00000 -0.00902 1.77850 A14 1.84198 -0.00020 0.00248 0.00000 0.00299 1.84497 A15 1.98054 0.00051 0.00320 0.00000 0.00285 1.98339 A16 2.02759 0.00066 0.00555 0.00000 0.00517 2.03277 A17 1.96081 0.00051 0.00040 0.00000 0.00037 1.96118 A18 1.93258 -0.00075 0.02455 0.00000 0.02435 1.95693 A19 1.91107 -0.00173 0.00044 0.00000 0.00015 1.91122 A20 1.90905 -0.00295 -0.00178 0.00000 -0.00182 1.90723 A21 1.91289 0.00338 0.00249 0.00000 0.00226 1.91515 A22 1.90612 0.00374 -0.00507 0.00000 -0.00515 1.90097 A23 1.89163 -0.00171 -0.02130 0.00000 -0.02136 1.87027 A24 2.10865 0.00253 0.01642 0.00000 0.01589 2.12455 A25 2.06192 0.00198 0.00775 0.00000 0.00732 2.06923 A26 2.06957 -0.00450 -0.02279 0.00000 -0.02180 2.04777 A27 1.92641 0.00044 0.01766 0.00000 0.01750 1.94392 A28 1.91327 -0.00020 0.00299 0.00000 0.00320 1.91647 A29 1.92980 0.00164 0.02147 0.00000 0.02139 1.95119 A30 1.89493 -0.00012 -0.01763 0.00000 -0.01776 1.87716 A31 1.90296 -0.00036 -0.00872 0.00000 -0.00939 1.89357 A32 1.89584 -0.00145 -0.01664 0.00000 -0.01697 1.87887 A33 2.13043 0.00206 0.01503 0.00000 0.01447 2.14490 A34 2.12124 0.00181 0.01148 0.00000 0.01086 2.13210 A35 1.99898 -0.00394 -0.02704 0.00000 -0.02581 1.97318 A36 1.99837 -0.00919 -0.10761 0.00000 -0.10763 1.89074 A37 2.17793 0.00471 0.09361 0.00000 0.09359 2.27152 A38 2.10686 0.00448 0.01397 0.00000 0.01396 2.12082 A39 2.06140 0.00171 0.00789 0.00000 0.00731 2.06871 A40 2.11796 0.00233 0.01806 0.00000 0.01714 2.13511 A41 2.06159 -0.00391 -0.02336 0.00000 -0.02189 2.03970 A42 1.91638 0.00350 0.00644 0.00000 0.00644 1.92282 A43 1.68037 0.00023 -0.00526 0.00000 -0.00552 1.67485 A44 1.82363 -0.00114 -0.00364 0.00000 -0.00395 1.81967 A45 2.15499 0.00223 0.03266 0.00000 0.03272 2.18771 A46 1.76191 -0.00017 -0.00424 0.00000 -0.00475 1.75716 A47 1.76276 0.00021 0.00338 0.00000 0.00295 1.76572 A48 2.07923 0.00210 0.02428 0.00000 0.02434 2.10357 A49 1.84968 -0.00023 0.00425 0.00000 0.00398 1.85366 A50 1.67464 0.00051 -0.00759 0.00000 -0.00783 1.66681 A51 2.16174 0.00238 0.03444 0.00000 0.03487 2.19660 A52 1.48936 -0.00009 -0.00068 0.00000 -0.00065 1.48871 A53 1.82780 -0.00583 -0.03257 0.00000 -0.03292 1.79488 A54 1.64012 -0.00553 -0.03449 0.00000 -0.03464 1.60548 A55 1.46166 0.00095 0.00169 0.00000 0.00139 1.46305 A56 1.81130 -0.00550 -0.02989 0.00000 -0.02999 1.78131 A57 1.67869 -0.00590 -0.03129 0.00000 -0.03134 1.64735 A58 2.02408 -0.00284 -0.02110 0.00000 -0.02100 2.00308 A59 2.12620 0.00280 0.02250 0.00000 0.02195 2.14815 A60 2.09361 -0.00016 -0.00477 0.00000 -0.00453 2.08908 A61 2.01056 -0.00185 -0.01550 0.00000 -0.01559 1.99497 A62 2.07973 0.00235 0.01034 0.00000 0.00981 2.08954 A63 2.16137 -0.00082 -0.00081 0.00000 -0.00072 2.16065 A64 1.48428 -0.00044 -0.00152 0.00000 -0.00183 1.48245 A65 1.81109 -0.00528 -0.03231 0.00000 -0.03243 1.77867 A66 1.73647 -0.00550 -0.02805 0.00000 -0.02829 1.70818 A67 1.46823 0.00014 -0.00091 0.00000 -0.00062 1.46761 A68 1.81519 -0.00526 -0.03194 0.00000 -0.03196 1.78323 A69 1.72214 -0.00604 -0.03009 0.00000 -0.03046 1.69168 A70 1.45636 0.00073 0.00058 0.00000 0.00033 1.45669 A71 1.81306 -0.00514 -0.03020 0.00000 -0.03011 1.78294 A72 1.68198 -0.00617 -0.02944 0.00000 -0.02988 1.65210 A73 1.49466 -0.00081 -0.00221 0.00000 -0.00242 1.49224 A74 1.83343 -0.00541 -0.03139 0.00000 -0.03153 1.80190 A75 1.63189 -0.00544 -0.03225 0.00000 -0.03262 1.59927 A76 2.04708 -0.00197 -0.01320 0.00000 -0.01346 2.03363 A77 2.14662 0.00246 0.02540 0.00000 0.02496 2.17158 A78 2.05498 -0.00074 -0.01587 0.00000 -0.01541 2.03957 A79 2.02388 -0.00146 -0.01309 0.00000 -0.01276 2.01112 A80 2.17835 0.00251 0.02689 0.00000 0.02620 2.20455 A81 2.04706 -0.00126 -0.01673 0.00000 -0.01651 2.03055 A82 2.00027 -0.00147 -0.01578 0.00000 -0.01588 1.98439 A83 2.06652 0.00204 0.00927 0.00000 0.00850 2.07502 A84 2.18445 -0.00092 -0.00079 0.00000 -0.00065 2.18380 A85 2.02175 -0.00297 -0.02243 0.00000 -0.02258 1.99917 A86 2.13309 0.00285 0.02452 0.00000 0.02393 2.15702 A87 2.08852 -0.00010 -0.00680 0.00000 -0.00634 2.08218 A88 2.27648 0.01118 0.07146 0.00000 0.07244 2.34892 A89 2.32864 0.01097 0.07268 0.00000 0.07346 2.40210 A90 1.39372 0.00318 0.04154 0.00000 0.04126 1.43498 A91 1.47333 0.00228 0.04215 0.00000 0.04153 1.51487 A92 2.26330 0.01082 0.06788 0.00000 0.06879 2.33209 A93 1.38459 0.00327 0.04253 0.00000 0.04234 1.42693 D1 -2.53660 -0.00090 -0.08405 0.00000 -0.08305 -2.61965 D2 -1.23605 -0.00370 -0.13321 0.00000 -0.13132 -1.36736 D3 0.73637 -0.00253 -0.10822 0.00000 -0.10714 0.62924 D4 2.67168 -0.00108 -0.08311 0.00000 -0.08708 2.58459 D5 1.19849 -0.00178 -0.02425 0.00000 -0.02487 1.17362 D6 -3.00993 -0.00200 -0.02678 0.00000 -0.02753 -3.03745 D7 -0.95517 -0.00170 -0.02937 0.00000 -0.02981 -0.98498 D8 -0.05026 0.00104 0.00828 0.00000 0.00817 -0.04208 D9 2.02451 0.00083 0.00574 0.00000 0.00552 2.03003 D10 -2.20391 0.00112 0.00316 0.00000 0.00323 -2.20068 D11 -2.07014 -0.00028 -0.00308 0.00000 -0.00299 -2.07312 D12 0.00463 -0.00050 -0.00562 0.00000 -0.00564 -0.00101 D13 2.05940 -0.00020 -0.00820 0.00000 -0.00793 2.05147 D14 2.21486 -0.00055 0.00315 0.00000 0.00306 2.21792 D15 -1.99356 -0.00076 0.00062 0.00000 0.00041 -1.99315 D16 0.06121 -0.00047 -0.00197 0.00000 -0.00188 0.05933 D17 -1.58530 -0.00207 -0.05466 0.00000 -0.05441 -1.63971 D18 2.48172 -0.00420 -0.08675 0.00000 -0.08635 2.39537 D19 1.14558 0.00082 0.01197 0.00000 0.01187 1.15745 D20 -1.07058 -0.00132 -0.02012 0.00000 -0.02007 -1.09065 D21 2.89290 0.00093 -0.00282 0.00000 -0.00339 2.88951 D22 0.67673 -0.00120 -0.03491 0.00000 -0.03532 0.64141 D23 -0.53672 0.00168 0.06357 0.00000 0.06295 -0.47377 D24 -2.75289 -0.00046 0.03148 0.00000 0.03102 -2.72187 D25 -2.13406 0.00285 0.03732 0.00000 0.03539 -2.09867 D26 2.00465 0.00056 0.01145 0.00000 0.00975 2.01440 D27 1.06221 0.00185 0.01896 0.00000 0.01906 1.08127 D28 -1.08225 -0.00044 -0.00691 0.00000 -0.00659 -1.08884 D29 -0.63958 0.00091 0.03890 0.00000 0.03909 -0.60049 D30 -2.78405 -0.00137 0.01302 0.00000 0.01345 -2.77060 D31 2.74425 0.00066 -0.01659 0.00000 -0.01631 2.72794 D32 0.59978 -0.00163 -0.04246 0.00000 -0.04195 0.55783 D33 -2.44170 0.00328 0.07115 0.00000 0.07097 -2.37073 D34 1.61145 0.00051 0.03521 0.00000 0.03465 1.64611 D35 1.07257 0.00099 0.01655 0.00000 0.01679 1.08936 D36 -1.15747 -0.00178 -0.01939 0.00000 -0.01952 -1.17699 D37 2.76168 0.00098 -0.02961 0.00000 -0.02873 2.73295 D38 0.53165 -0.00179 -0.06555 0.00000 -0.06504 0.46661 D39 -0.66542 0.00182 0.03855 0.00000 0.03864 -0.62677 D40 -2.89545 -0.00094 0.00261 0.00000 0.00233 -2.89312 D41 -3.14086 -0.00012 0.00082 0.00000 0.00080 -3.14006 D42 -1.02966 0.00248 0.01966 0.00000 0.01971 -1.00995 D43 1.04086 -0.00238 -0.00711 0.00000 -0.00714 1.03372 D44 1.43070 -0.00052 -0.00292 0.00000 -0.00264 1.42806 D45 -1.39553 0.00025 -0.00359 0.00000 -0.00379 -1.39933 D46 -0.51000 0.00061 0.00950 0.00000 0.00956 -0.50044 D47 2.94696 0.00138 0.00883 0.00000 0.00841 2.95537 D48 -2.82220 -0.00139 -0.00021 0.00000 0.00049 -2.82171 D49 0.63476 -0.00062 -0.00088 0.00000 -0.00067 0.63409 D50 1.41643 0.00014 0.00076 0.00000 0.00118 1.41761 D51 -1.43904 0.00104 0.00729 0.00000 0.00738 -1.43166 D52 -2.89586 -0.00159 -0.00901 0.00000 -0.00853 -2.90439 D53 0.53185 -0.00069 -0.00248 0.00000 -0.00233 0.52952 D54 -0.55182 0.00040 0.00275 0.00000 0.00241 -0.54941 D55 2.87590 0.00130 0.00928 0.00000 0.00860 2.88450 D56 1.39652 -0.00068 0.00029 0.00000 0.00030 1.39682 D57 -1.43113 -0.00045 -0.00466 0.00000 -0.00524 -1.43636 D58 -0.63108 0.00088 0.00177 0.00000 0.00158 -0.62950 D59 2.82445 0.00112 -0.00318 0.00000 -0.00396 2.82050 D60 -2.95231 -0.00110 -0.00909 0.00000 -0.00848 -2.96078 D61 0.50323 -0.00086 -0.01404 0.00000 -0.01402 0.48921 D62 -3.13110 0.00087 0.01180 0.00000 0.01201 -3.11909 D63 -1.04465 0.00086 0.00288 0.00000 0.00297 -1.04168 D64 1.04503 -0.00005 -0.00245 0.00000 -0.00256 1.04247 D65 1.04197 0.00130 -0.00584 0.00000 -0.00574 1.03623 D66 3.12842 0.00129 -0.01476 0.00000 -0.01478 3.11364 D67 -1.06508 0.00039 -0.02009 0.00000 -0.02031 -1.08540 D68 -1.02788 -0.00085 0.02167 0.00000 0.02181 -1.00607 D69 1.05857 -0.00086 0.01275 0.00000 0.01277 1.07134 D70 -3.13494 -0.00176 0.00743 0.00000 0.00724 -3.12770 D71 -1.02405 0.00013 -0.00928 0.00000 -0.00911 -1.03316 D72 0.59717 -0.00522 -0.04318 0.00000 -0.04260 0.55458 D73 1.80082 0.00051 -0.00309 0.00000 -0.00292 1.79790 D74 -2.86114 -0.00484 -0.03698 0.00000 -0.03641 -2.89755 D75 1.02397 -0.00056 0.00322 0.00000 0.00308 1.02705 D76 -0.63160 0.00482 0.03261 0.00000 0.03227 -0.59933 D77 -1.80945 -0.00107 -0.00460 0.00000 -0.00470 -1.81415 D78 2.81817 0.00431 0.02480 0.00000 0.02449 2.84266 D79 -2.62889 -0.00120 -0.01223 0.00000 -0.01231 -2.64120 D80 0.51990 -0.00055 -0.00412 0.00000 -0.00403 0.51588 D81 1.55678 -0.00114 -0.01567 0.00000 -0.01552 1.54127 D82 -1.57761 -0.00049 -0.00757 0.00000 -0.00723 -1.58484 D83 -0.50587 0.00088 0.01981 0.00000 0.01946 -0.48641 D84 2.64293 0.00153 0.02791 0.00000 0.02774 2.67067 D85 -1.05722 0.00082 0.00279 0.00000 0.00268 -1.05455 D86 0.66332 -0.00468 -0.02506 0.00000 -0.02494 0.63838 D87 1.81677 0.00078 0.00203 0.00000 0.00193 1.81870 D88 -2.74588 -0.00472 -0.02581 0.00000 -0.02568 -2.77156 D89 1.07416 -0.00084 -0.00056 0.00000 -0.00064 1.07352 D90 -0.62755 0.00499 0.02868 0.00000 0.02841 -0.59914 D91 -1.80139 -0.00085 -0.00045 0.00000 -0.00058 -1.80196 D92 2.78009 0.00498 0.02879 0.00000 0.02847 2.80856 D93 2.70888 0.00839 0.10180 0.00000 0.10149 2.81037 D94 -0.43960 0.00777 0.09418 0.00000 0.09449 -0.34511 D95 -1.03194 0.00071 -0.00655 0.00000 -0.00594 -1.03788 D96 0.62561 -0.00502 -0.03417 0.00000 -0.03372 0.59189 D97 1.80599 0.00158 0.00574 0.00000 0.00610 1.81209 D98 -2.81965 -0.00415 -0.02188 0.00000 -0.02168 -2.84133 D99 1.02440 -0.00010 0.01304 0.00000 0.01259 1.03698 D100 -0.58931 0.00541 0.04528 0.00000 0.04469 -0.54463 D101 -1.80322 -0.00084 0.00253 0.00000 0.00220 -1.80102 D102 2.86626 0.00467 0.03476 0.00000 0.03430 2.90056 D103 -1.74442 -0.00046 -0.02294 0.00000 -0.02242 -1.76683 D104 1.09922 -0.00129 -0.03672 0.00000 -0.03666 1.06256 D105 0.21016 -0.00086 -0.01896 0.00000 -0.01889 0.19126 D106 3.05380 -0.00169 -0.03274 0.00000 -0.03314 3.02066 D107 1.65084 0.00128 0.01836 0.00000 0.01812 1.66897 D108 -1.23399 0.00272 0.04313 0.00000 0.04305 -1.19094 D109 -0.23118 0.00079 0.01223 0.00000 0.01243 -0.21875 D110 -3.11601 0.00223 0.03700 0.00000 0.03736 -3.07865 D111 -1.61403 -0.00178 -0.02329 0.00000 -0.02293 -1.63696 D112 1.24166 -0.00296 -0.04122 0.00000 -0.04139 1.20027 D113 0.29338 -0.00079 -0.01235 0.00000 -0.01264 0.28074 D114 -3.13412 -0.00197 -0.03028 0.00000 -0.03110 3.11797 D115 1.62222 0.00167 0.02009 0.00000 0.01992 1.64214 D116 -1.23402 0.00281 0.03547 0.00000 0.03575 -1.19826 D117 -0.28472 0.00090 0.01343 0.00000 0.01375 -0.27096 D118 -3.14095 0.00203 0.02881 0.00000 0.02958 -3.11137 D119 -1.64518 -0.00181 -0.01598 0.00000 -0.01630 -1.66148 D120 1.24165 -0.00331 -0.04572 0.00000 -0.04603 1.19562 D121 0.25341 -0.00005 -0.00458 0.00000 -0.00436 0.24905 D122 3.14024 -0.00156 -0.03433 0.00000 -0.03409 3.10615 D123 1.75250 0.00120 0.02539 0.00000 0.02497 1.77747 D124 -1.08822 0.00207 0.04465 0.00000 0.04457 -1.04365 D125 -0.23332 0.00012 0.01197 0.00000 0.01144 -0.22189 D126 -3.07404 0.00098 0.03123 0.00000 0.03104 -3.04300 D127 -0.39893 -0.00276 -0.01769 0.00000 -0.01699 -0.41592 D128 2.47240 -0.00377 -0.04218 0.00000 -0.04147 2.43093 D129 -2.22239 0.00273 0.01292 0.00000 0.01360 -2.20878 D130 0.64895 0.00172 -0.01157 0.00000 -0.01088 0.63807 D131 -0.89845 0.00190 0.02313 0.00000 0.02241 -0.87604 D132 0.60624 0.00007 0.01111 0.00000 0.01221 0.61844 D133 0.43367 0.00259 0.02521 0.00000 0.02435 0.45802 D134 -2.41589 0.00286 0.03385 0.00000 0.03311 -2.38278 D135 2.23567 -0.00236 -0.00219 0.00000 -0.00295 2.23273 D136 -0.61389 -0.00210 0.00645 0.00000 0.00581 -0.60808 D137 0.88402 -0.00131 -0.01556 0.00000 -0.01539 0.86863 D138 -0.60043 -0.00041 -0.00672 0.00000 -0.00770 -0.60813 D139 -1.43280 0.00239 0.00532 0.00000 0.00556 -1.42725 D140 1.39927 0.00111 -0.01141 0.00000 -0.01177 1.38750 D141 1.38328 -0.00251 -0.02094 0.00000 -0.02117 1.36210 D142 -1.47802 -0.00083 0.00805 0.00000 0.00831 -1.46971 D143 -0.41300 -0.00266 -0.02369 0.00000 -0.02317 -0.43617 D144 2.46550 -0.00305 -0.03069 0.00000 -0.03010 2.43540 D145 -2.21351 0.00250 0.00811 0.00000 0.00833 -2.20518 D146 0.66499 0.00210 0.00111 0.00000 0.00141 0.66640 D147 -0.92390 0.00181 0.01385 0.00000 0.01366 -0.91024 D148 0.59765 -0.00078 0.00000 0.00000 0.00099 0.59864 D149 0.40479 0.00227 0.02092 0.00000 0.02018 0.42497 D150 -2.46624 0.00283 0.03123 0.00000 0.03040 -2.43584 D151 2.20804 -0.00262 -0.00964 0.00000 -0.00995 2.19809 D152 -0.66300 -0.00205 0.00066 0.00000 0.00027 -0.66273 D153 0.90935 -0.00159 -0.01528 0.00000 -0.01477 0.89458 D154 -0.59268 0.00042 -0.00218 0.00000 -0.00351 -0.59619 D155 -0.42895 -0.00185 -0.02251 0.00000 -0.02127 -0.45022 D156 2.41994 -0.00214 -0.03565 0.00000 -0.03423 2.38572 D157 -2.23197 0.00271 0.00535 0.00000 0.00622 -2.22575 D158 0.61692 0.00242 -0.00779 0.00000 -0.00673 0.61019 D159 -0.88154 0.00132 0.01647 0.00000 0.01618 -0.86537 D160 0.59836 0.00016 0.00683 0.00000 0.00760 0.60596 D161 0.39195 0.00220 0.01471 0.00000 0.01382 0.40577 D162 -2.47505 0.00334 0.04543 0.00000 0.04438 -2.43067 D163 2.22184 -0.00292 -0.01503 0.00000 -0.01565 2.20619 D164 -0.64516 -0.00178 0.01569 0.00000 0.01492 -0.63025 D165 0.89371 -0.00220 -0.02360 0.00000 -0.02299 0.87071 D166 -0.61459 0.00033 -0.01071 0.00000 -0.01148 -0.62607 D167 -1.44788 0.00293 0.01222 0.00000 0.01298 -1.43490 D168 1.40660 0.00156 -0.00535 0.00000 -0.00521 1.40139 D169 1.45953 -0.00268 -0.01103 0.00000 -0.01158 1.44795 D170 -1.39327 -0.00151 0.00388 0.00000 0.00375 -1.38953 D171 -1.37111 0.00290 0.02402 0.00000 0.02451 -1.34660 D172 1.48641 0.00121 -0.01113 0.00000 -0.01105 1.47537 D173 1.43094 -0.00289 -0.00868 0.00000 -0.00952 1.42141 D174 -1.39867 -0.00155 0.01354 0.00000 0.01330 -1.38537 Item Value Threshold Converged? Maximum Force 0.019220 0.000450 NO RMS Force 0.003942 0.000300 NO Maximum Displacement 1.143352 0.001800 NO RMS Displacement 0.200003 0.001200 NO Predicted change in Energy=-1.544027D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.260837 0.380890 -0.871683 2 16 0 -4.265446 -0.163878 -3.659805 3 52 0 -3.801569 -0.060824 2.227446 4 6 0 -4.096778 1.193862 -5.099742 5 48 0 -0.875702 -0.125063 2.561861 6 6 0 -4.139666 0.547675 -6.529446 7 48 0 -5.067662 2.333101 3.375529 8 6 0 -3.980076 1.581859 -7.601023 9 48 0 -5.258162 -2.537072 2.906358 10 8 0 -4.627495 1.148983 -8.711454 11 52 0 -1.269254 0.571670 -1.426551 12 8 0 -3.381665 2.646596 -7.585125 13 52 0 -5.705327 2.971794 -0.668052 14 52 0 -6.137131 -2.093826 -1.004602 15 1 0 -4.922779 1.951476 -5.000373 16 52 0 0.682324 2.290249 2.731129 17 1 0 -3.134771 1.739440 -4.979228 18 52 0 0.524622 -2.558074 1.945259 19 1 0 -3.293511 -0.191330 -6.640747 20 48 0 -0.658963 -2.182849 -0.740222 21 1 0 -5.102447 -0.006469 -6.708754 22 48 0 -0.414652 2.896780 0.066346 23 1 0 -4.809759 1.926973 -9.335443 24 52 0 -7.887363 2.552123 3.785569 25 52 0 -3.714815 4.852172 3.519133 26 52 0 -4.022193 -5.063240 2.313004 27 52 0 -8.093165 -2.564444 3.427914 28 48 0 -3.652319 4.640038 0.561814 29 48 0 -8.078286 2.179756 0.845023 30 48 0 -8.370606 -1.498733 0.699604 31 48 0 -4.060764 -4.046388 -0.464864 32 48 0 -1.074028 4.076591 3.967803 33 48 0 -1.319284 -4.505045 2.721118 34 52 0 -1.269963 5.456592 -0.728397 35 52 0 -1.775366 -4.396001 -2.100634 36 48 0 -8.562646 -0.047290 4.544644 37 52 0 -10.173498 0.522907 -0.075409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.840849 0.000000 3 Te 3.163959 5.906397 0.000000 4 C 4.308633 1.986284 7.439695 0.000000 5 Cd 4.848128 7.085266 2.945616 8.415167 0.000000 6 C 5.661519 2.959218 8.784518 1.569539 9.682867 7 Cd 4.743512 7.508288 2.941422 8.606434 4.927185 8 C 6.841431 4.319981 9.966398 2.533884 10.762664 9 Cd 4.876757 7.052094 2.952015 8.908778 5.014222 10 O 7.885837 5.232002 11.036545 3.650773 11.949342 11 Te 3.048580 3.808624 4.490475 4.677001 4.067893 12 O 7.139795 4.907950 10.187885 2.966303 10.813106 13 Te 2.973348 4.566868 4.604886 5.038685 6.583929 14 Te 3.108436 3.778625 4.475945 5.634013 6.654196 15 H 4.466654 2.589196 7.586029 1.125225 8.824864 16 Te 6.407865 8.446727 5.087881 9.239287 2.879206 17 H 4.470527 2.577193 7.457997 1.112491 8.089980 18 Te 6.282777 7.752010 5.003180 9.223144 2.874135 19 H 5.877521 3.135510 8.883693 2.222316 9.515155 20 Cd 4.423069 5.060328 4.815186 6.498165 3.896821 21 H 5.910141 3.165666 9.030555 2.245236 10.189394 22 Cd 4.690707 6.170935 4.988886 6.568595 3.946099 23 H 8.621306 6.072956 11.775746 4.357403 12.697775 24 Te 6.289351 8.713698 5.094011 9.755109 7.604483 25 Te 6.290450 8.775028 5.080700 9.370920 5.809457 26 Te 6.311715 7.728995 5.008010 9.700809 5.860711 27 Te 6.469023 8.405350 5.111461 10.139866 7.667620 28 Cd 4.534924 6.424609 4.989460 6.642807 5.866513 29 Cd 4.555866 6.350107 5.022112 7.222509 7.754801 30 Cd 4.784572 6.135033 5.027722 7.690779 7.844014 31 Cd 4.450430 5.032239 4.816683 6.995971 5.889183 32 Cd 6.872742 9.292316 5.252288 9.983362 4.435076 33 Cd 6.740424 8.260858 5.114347 10.067663 4.405267 34 Te 5.893098 7.011117 6.751883 6.728329 6.491233 35 Te 5.523276 5.151929 6.452250 6.755010 6.386639 36 Cd 6.930043 9.262424 5.295040 10.700402 7.938928 37 Te 5.967729 6.944398 6.800395 7.913320 9.686283 6 7 8 9 10 6 C 0.000000 7 Cd 10.107298 0.000000 8 C 1.497759 11.055854 0.000000 9 Cd 9.990050 4.896428 11.358000 0.000000 10 O 2.315320 12.152821 1.356315 12.204848 0.000000 11 Te 5.854859 6.371069 6.818588 6.659562 8.042442 12 O 2.468703 11.093999 1.221480 11.851704 2.250234 13 Te 6.533268 4.143077 7.278358 6.582094 8.317493 14 Te 6.441374 6.318782 7.853427 4.032947 8.496493 15 H 2.218556 8.385844 2.790821 9.098129 3.808321 16 Te 10.585198 5.786140 11.357516 7.656573 12.666072 17 H 2.198476 8.595957 2.759200 9.218450 4.062804 18 Te 10.159817 7.565904 11.338556 5.862145 12.403714 19 H 1.128935 10.480751 2.130189 10.025446 2.804244 20 Cd 7.286026 7.534577 8.501377 5.880107 9.507412 21 H 1.125244 10.352177 2.139777 9.943771 2.360393 22 Cd 7.930857 5.737502 8.557442 7.813579 9.892048 23 H 3.197672 12.720073 1.953379 13.038039 1.013830 24 Te 11.156280 2.857764 12.077366 5.795310 12.991194 25 Te 10.939979 2.862959 11.594101 7.573529 12.811474 26 Te 10.473065 7.545054 11.935119 2.874233 12.668733 27 Te 11.156364 5.756940 12.479855 2.882708 13.159205 28 Cd 8.201885 3.904119 8.723061 7.719231 9.956502 29 Cd 8.518170 3.935840 9.406833 5.869469 10.212576 30 Cd 8.622518 5.723021 9.882672 3.954139 10.468491 31 Cd 7.608601 7.514010 9.088919 3.882903 9.763162 32 Cd 11.491024 4.397688 12.186326 7.897733 13.489314 33 Cd 10.911346 7.825525 12.275048 4.407039 13.176342 34 Te 8.123105 6.404758 8.342138 9.644472 9.672524 35 Te 7.045866 9.279461 8.417235 6.376163 9.087598 36 Cd 11.939523 4.387255 13.083245 4.450012 13.879503 37 Te 8.835290 6.423033 9.803812 6.512675 10.282578 11 12 13 14 15 11 Te 0.000000 12 O 6.833420 0.000000 13 Te 5.100456 7.304181 0.000000 14 Te 5.565891 8.565482 5.095118 0.000000 15 H 5.293799 3.088554 4.519119 5.814234 0.000000 16 Te 4.903925 11.093606 7.267806 8.926408 9.555526 17 H 4.179156 2.770305 5.168432 6.285360 1.800661 18 Te 4.937853 11.540186 8.730469 7.300422 9.912216 19 H 5.645141 2.992231 7.176022 6.593315 3.152294 20 Cd 2.903598 8.808482 7.213968 5.485266 7.309012 21 H 6.552044 3.281444 6.761923 6.161573 2.604687 22 Cd 2.892270 8.210406 5.341929 7.668106 6.847514 23 H 8.770552 2.370848 8.775953 9.345141 4.336611 24 Te 8.653771 12.231227 4.977162 6.898833 9.292057 25 Te 6.983069 11.326081 5.003047 8.635895 9.080485 26 Te 7.301723 12.562835 8.733923 4.929188 10.173632 27 Te 8.942416 13.062932 7.288939 4.867725 10.073773 28 Cd 5.117051 8.391643 2.917267 7.346623 6.307167 29 Cd 7.355876 9.661449 2.923638 5.045067 6.646653 30 Cd 7.696512 10.521883 5.381432 2.871735 7.502080 31 Cd 5.481225 9.795680 7.211155 2.900882 7.568904 32 Cd 6.435965 11.867613 6.645349 9.403929 9.987852 33 Cd 6.555814 12.712908 9.307360 6.550314 10.690803 34 Te 4.934560 7.705199 5.084321 8.987460 6.624099 35 Te 5.038679 9.069621 8.472383 5.052355 7.655401 36 Cd 9.446261 13.462202 6.667184 6.392618 10.409181 37 Te 9.006305 10.345767 5.129604 4.899281 7.339356 16 17 18 19 20 16 Te 0.000000 17 H 8.621091 0.000000 18 Te 4.914132 8.933549 0.000000 19 H 10.478433 2.552198 9.690155 0.000000 20 Cd 5.818757 6.283561 2.958628 6.761892 0.000000 21 H 11.307073 3.148207 10.633275 1.819629 7.752713 22 Cd 2.944878 5.847760 5.845339 7.925234 5.149065 23 H 13.262621 4.670906 13.259921 3.748013 10.392188 24 Te 8.638284 10.003462 10.013108 11.719132 9.754615 25 Te 5.149682 9.069052 8.681109 11.350664 8.773361 26 Te 8.739628 10.012024 5.204288 10.219400 5.378676 27 Te 10.052997 10.667198 8.744401 11.403783 8.531491 28 Cd 5.386703 6.275705 8.436443 8.680307 7.563548 29 Cd 8.962025 7.652067 9.882691 9.195264 8.751668 30 Cd 10.021926 8.375492 9.044276 9.020363 7.874678 31 Cd 8.536054 7.396807 5.389761 7.320634 3.888554 32 Cd 2.793770 9.474086 7.117945 11.648287 7.843365 33 Cd 7.083965 10.078934 2.791530 10.495247 4.220129 34 Te 5.079909 5.946789 8.637352 8.423162 7.663845 35 Te 8.607677 6.912157 5.003715 6.371550 2.827563 36 Cd 9.706822 11.106681 9.779533 12.365173 9.744672 37 Te 11.351169 8.664357 11.314827 9.536667 9.914105 21 22 23 24 25 21 H 0.000000 22 Cd 8.735345 0.000000 23 H 3.274654 10.423585 0.000000 24 Te 11.154953 8.354209 13.491605 0.000000 25 Te 11.407962 5.161044 13.228598 4.771936 0.000000 26 Te 10.398558 9.023511 13.607706 8.666126 9.993229 27 Te 10.873807 10.004232 13.923249 5.133179 8.613040 28 Cd 8.749517 3.710381 10.327443 5.717305 2.965577 29 Cd 8.408017 7.736391 10.695282 2.970172 5.773436 30 Cd 8.233559 9.111462 11.185582 5.115285 8.364217 31 Cd 7.509476 7.860274 10.720505 8.732090 9.755834 32 Cd 12.119754 4.128935 13.984023 6.984178 2.788653 33 Cd 11.111795 7.915377 14.103720 9.699295 9.691899 34 Te 8.960896 2.813505 9.953372 8.520669 4.938030 35 Te 7.181381 7.728647 10.076210 10.967238 10.994178 36 Cd 11.773428 9.752564 14.513396 2.790905 6.968348 37 Te 8.366425 10.044424 10.793022 4.924559 8.566088 26 27 28 29 30 26 Te 0.000000 27 Te 4.905081 0.000000 28 Cd 9.866969 8.935334 0.000000 29 Cd 8.430176 5.401757 5.071723 0.000000 30 Cd 5.849570 2.942174 7.743753 3.692950 0.000000 31 Cd 2.958382 5.797425 8.756420 7.524704 5.140163 32 Cd 9.745078 9.677970 4.308808 7.899961 9.747072 33 Cd 2.789955 7.081734 9.681848 9.689706 7.927519 34 Te 11.291225 11.321131 2.829669 7.717939 10.041656 35 Te 4.997363 8.592673 9.605289 9.573102 7.728692 36 Cd 7.124303 2.793485 7.870533 4.345289 4.114352 37 Te 8.645700 5.112025 7.738385 2.825289 2.817463 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.723781 0.000000 33 Cd 4.228067 8.675186 0.000000 34 Te 9.907808 4.898683 10.542097 0.000000 35 Te 2.832140 10.445220 4.844500 9.960525 0.000000 36 Cd 7.832937 8.568462 8.698455 10.548977 10.446921 37 Te 7.641706 10.572446 10.559260 10.200029 9.941118 36 37 36 Cd 0.000000 37 Te 4.925937 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.141007 0.104918 1.890039 2 16 0 0.293736 1.145264 4.529125 3 52 0 -0.098868 0.066183 -1.264577 4 6 0 1.259864 0.302370 6.046178 5 48 0 2.403834 1.280574 -2.233284 6 6 0 1.137631 1.143798 7.365462 7 48 0 -0.304947 -2.814597 -1.821896 8 6 0 1.897329 0.509730 8.489784 9 48 0 -2.593492 1.513488 -1.894298 10 8 0 1.291941 0.845096 9.656242 11 52 0 2.944307 1.299477 1.798500 12 8 0 2.901040 -0.186057 8.468354 13 52 0 0.002161 -2.835384 2.309731 14 52 0 -2.606055 1.538188 2.138554 15 1 0 0.857664 -0.734343 6.218207 16 52 0 4.838353 -0.240590 -2.454647 17 1 0 2.335832 0.197595 5.783593 18 52 0 2.634156 4.145452 -2.224761 19 1 0 1.567681 2.174858 7.202779 20 48 0 2.145954 3.856867 0.679005 21 1 0 0.065600 1.267639 7.684187 22 48 0 4.527458 -0.701953 0.437203 23 1 0 1.570657 0.205000 10.391392 24 52 0 -2.751718 -4.271107 -1.579612 25 52 0 1.998983 -4.508388 -1.961596 26 52 0 -2.553283 4.387420 -1.883385 27 52 0 -5.180519 0.246420 -1.785503 28 48 0 2.384698 -3.700608 0.865657 29 48 0 -2.663849 -3.430843 1.267870 30 48 0 -4.553376 -0.265876 1.043036 31 48 0 -1.730344 4.028328 0.935453 32 48 0 3.914271 -2.806204 -3.061973 33 48 0 0.021880 4.942390 -2.802294 34 52 0 5.037911 -3.167674 1.692379 35 52 0 0.363195 5.622957 1.982005 36 48 0 -4.624346 -2.403785 -2.471533 37 52 0 -5.123044 -2.655500 2.422626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0107230 0.0103984 0.0082386 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3351.0028591176 Hartrees. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. Warning! Te atom 25 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13101 LenP2D= 32406. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1008.33408544 A.U. after 23 cycles Convg = 0.9079D-08 -V/T = 2.2145 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13101 LenP2D= 32406. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.003975801 0.001816537 -0.003945323 2 16 0.005653771 0.015618564 -0.022642096 3 52 0.001356374 -0.000868065 0.013072114 4 6 -0.005036108 0.005297117 -0.003774954 5 48 -0.004719857 0.000418432 -0.001721895 6 6 0.002141246 -0.023952896 0.024586624 7 48 0.002184520 -0.004108648 -0.002626219 8 6 -0.003430025 -0.015163515 0.006502215 9 48 0.001221148 0.004211841 -0.003487518 10 8 -0.027888011 0.016472262 -0.040197402 11 52 -0.000942631 -0.004999170 -0.000071694 12 8 0.013597558 0.026306137 0.009276155 13 52 -0.000900366 0.002028505 0.004760517 14 52 0.006325768 -0.001169858 0.000884794 15 1 0.011653433 -0.014889441 0.004475821 16 52 0.007986040 -0.001626048 0.008195690 17 1 -0.008702507 -0.008188331 0.005838196 18 52 0.008169715 -0.001179557 0.007880491 19 1 -0.014533373 0.009726004 0.003237007 20 48 -0.005819064 -0.003426243 -0.008309513 21 1 0.018034503 0.008655245 0.004311748 22 48 -0.003737056 0.006377825 -0.006865154 23 1 0.010539594 -0.021147679 0.008300853 24 52 -0.002128302 0.005144851 0.010770862 25 52 -0.001797245 0.005227713 0.010663103 26 52 -0.001649420 -0.007258350 0.009263260 27 52 -0.001983471 -0.006589917 0.009792902 28 48 0.003372096 -0.000451882 -0.009663362 29 48 -0.002153608 -0.003733660 -0.009062265 30 48 -0.003800930 0.005573281 -0.007010245 31 48 0.003496508 0.003374208 -0.009534330 32 48 -0.004459549 -0.003535559 -0.009769053 33 48 -0.004430057 0.006241618 -0.007891941 34 52 -0.000995343 -0.002679484 0.004807394 35 52 -0.000103171 0.001628512 0.005679190 36 48 0.004258253 0.000893120 -0.010303812 37 52 0.003195367 -0.000043466 0.004577836 ------------------------------------------------------------------- Cartesian Forces: Max 0.040197402 RMS 0.009585404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035892673 RMS 0.004950674 Search for a local minimum. Step number 4 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.00461 0.00635 Eigenvalues --- 0.01099 0.01274 0.01287 0.01346 0.01353 Eigenvalues --- 0.01426 0.01467 0.01712 0.01801 0.02079 Eigenvalues --- 0.02140 0.02599 0.02835 0.02991 0.03288 Eigenvalues --- 0.03414 0.03505 0.03525 0.04056 0.04450 Eigenvalues --- 0.04662 0.04823 0.04915 0.05190 0.05350 Eigenvalues --- 0.05524 0.05782 0.05839 0.05923 0.06429 Eigenvalues --- 0.06530 0.06597 0.06761 0.06864 0.06906 Eigenvalues --- 0.07038 0.07070 0.07101 0.07113 0.07199 Eigenvalues --- 0.07205 0.07306 0.07334 0.07494 0.07583 Eigenvalues --- 0.07621 0.07671 0.07698 0.07747 0.07875 Eigenvalues --- 0.07934 0.08020 0.08201 0.08351 0.08406 Eigenvalues --- 0.08517 0.08525 0.09008 0.09145 0.09253 Eigenvalues --- 0.09589 0.09771 0.10137 0.10240 0.10787 Eigenvalues --- 0.11383 0.11532 0.11628 0.12133 0.12280 Eigenvalues --- 0.12314 0.12640 0.12734 0.13164 0.13857 Eigenvalues --- 0.13889 0.14136 0.15708 0.15747 0.16007 Eigenvalues --- 0.16340 0.16395 0.16577 0.18277 0.18519 Eigenvalues --- 0.21941 0.22042 0.23863 0.24999 0.25541 Eigenvalues --- 0.27087 0.28519 0.28981 0.37219 0.37230 Eigenvalues --- 0.37230 0.37528 0.42400 0.55479 0.80757 RFO step: Lambda=-2.72627878D-02 EMin= 2.32698963D-03 Quartic linear search produced a step of -0.07758. Iteration 1 RMS(Cart)= 0.05035316 RMS(Int)= 0.00191358 Iteration 2 RMS(Cart)= 0.00209641 RMS(Int)= 0.00023104 Iteration 3 RMS(Cart)= 0.00000908 RMS(Int)= 0.00023098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.36843 0.00033 -0.03260 0.03346 0.00085 5.36928 R2 5.97902 0.00409 -0.01911 0.09005 0.07081 6.04983 R3 5.76098 -0.00029 -0.01797 0.00821 -0.00981 5.75117 R4 5.61881 0.00230 -0.01079 0.02815 0.01740 5.63621 R5 5.87409 -0.00116 -0.02247 0.00125 -0.02133 5.85276 R6 3.75353 -0.02822 -0.01598 -0.06951 -0.08549 3.66804 R7 5.56641 -0.00100 -0.00714 0.00319 -0.00400 5.56241 R8 5.55848 -0.00111 -0.00666 0.00183 -0.00490 5.55358 R9 5.57850 -0.00140 -0.00738 0.00042 -0.00700 5.57150 R10 2.96600 -0.01491 -0.00229 -0.04112 -0.04341 2.92259 R11 2.12637 -0.01818 -0.00428 -0.03676 -0.04104 2.08533 R12 2.10230 -0.01091 -0.00329 -0.02070 -0.02399 2.07831 R13 5.44091 -0.00018 -0.01083 0.01853 0.00775 5.44866 R14 5.43133 0.00023 -0.01139 0.02058 0.00922 5.44055 R15 2.83036 0.01522 0.00327 0.03873 0.04200 2.87235 R16 2.13338 -0.01758 -0.00457 -0.03504 -0.03961 2.09377 R17 2.12640 -0.02038 -0.00428 -0.04169 -0.04597 2.08043 R18 5.40039 0.00026 -0.01084 0.02305 0.01228 5.41267 R19 5.41021 0.00060 -0.01143 0.02691 0.01552 5.42573 R20 2.56306 0.03589 0.00571 0.06634 0.07205 2.63511 R21 2.30826 0.02971 0.00286 0.02888 0.03174 2.34001 R22 5.43151 0.00039 -0.01150 0.02208 0.01062 5.44213 R23 5.44753 -0.00030 -0.01059 0.01539 0.00485 5.45238 R24 1.91586 -0.02323 -0.00417 -0.03201 -0.03618 1.87968 R25 5.48700 0.00022 -0.00634 0.00817 0.00181 5.48881 R26 5.46560 0.00274 -0.00725 0.03107 0.02377 5.48936 R27 5.51284 -0.00099 -0.00655 -0.00635 -0.01294 5.49989 R28 5.52487 -0.00101 -0.00680 -0.00622 -0.01307 5.51181 R29 5.42679 0.00276 -0.00639 0.03233 0.02590 5.45269 R30 5.48187 -0.00101 -0.00592 -0.00386 -0.00979 5.47208 R31 5.56501 0.00571 -0.01433 0.06770 0.05336 5.61837 R32 5.27946 -0.00142 -0.00682 0.00299 -0.00365 5.27581 R33 5.59100 0.00541 -0.01494 0.06630 0.05134 5.64234 R34 5.27523 -0.00126 -0.00558 -0.00047 -0.00587 5.26935 R35 5.34332 -0.00422 -0.00257 -0.03463 -0.03727 5.30605 R36 5.31675 -0.00225 -0.00174 -0.01995 -0.02182 5.29494 R37 5.61281 0.00561 -0.01510 0.06859 0.05347 5.66628 R38 5.27405 -0.00206 -0.00641 -0.00294 -0.00917 5.26488 R39 5.60413 0.00560 -0.01537 0.06781 0.05241 5.65654 R40 5.26979 -0.00214 -0.00604 -0.00442 -0.01029 5.25950 R41 5.59053 0.00571 -0.01499 0.06860 0.05360 5.64413 R42 5.27225 -0.00161 -0.00546 -0.00366 -0.00894 5.26331 R43 5.55990 0.00577 -0.01427 0.06873 0.05447 5.61437 R44 5.27892 -0.00158 -0.00713 0.00263 -0.00433 5.27459 R45 5.34730 -0.00289 -0.00340 -0.02088 -0.02438 5.32292 R46 5.33902 -0.00312 -0.00322 -0.02227 -0.02556 5.31346 R47 5.32423 -0.00196 -0.00200 -0.01785 -0.01997 5.30426 R48 5.35197 -0.00366 -0.00286 -0.02990 -0.03285 5.31912 A1 2.77847 -0.00015 -0.00490 0.00630 0.00129 2.77976 A2 1.40500 -0.00157 -0.00169 -0.01614 -0.01799 1.38701 A3 1.80650 0.00059 0.00416 -0.00300 0.00125 1.80775 A4 1.37391 -0.00028 -0.00514 0.00685 0.00168 1.37560 A5 1.61539 0.00088 0.00130 0.00709 0.00839 1.62378 A6 1.69621 -0.00042 0.00063 -0.00236 -0.00178 1.69443 A7 1.58915 0.00013 0.00221 0.00137 0.00359 1.59274 A8 2.02046 0.00113 -0.00115 0.00901 0.00789 2.02835 A9 2.25799 -0.00241 0.00007 -0.01789 -0.01779 2.24019 A10 1.98604 0.00111 0.00006 0.00729 0.00738 1.99342 A11 2.18985 -0.01048 -0.01145 -0.02675 -0.03820 2.15166 A12 1.83219 -0.00115 0.00039 -0.01504 -0.01460 1.81759 A13 1.77850 -0.00015 0.00070 -0.00824 -0.00745 1.77105 A14 1.84497 -0.00064 -0.00023 -0.01379 -0.01399 1.83099 A15 1.98339 0.00046 -0.00022 0.00797 0.00753 1.99092 A16 2.03277 0.00041 -0.00040 0.01031 0.00963 2.04239 A17 1.96118 0.00068 -0.00003 0.01098 0.01073 1.97192 A18 1.95693 -0.00577 -0.00189 -0.02467 -0.02616 1.93077 A19 1.91122 -0.00265 -0.00001 -0.02884 -0.02850 1.88272 A20 1.90723 -0.00364 0.00014 -0.03652 -0.03597 1.87126 A21 1.91515 0.00609 -0.00017 0.03833 0.03720 1.95235 A22 1.90097 0.00707 0.00040 0.04278 0.04219 1.94316 A23 1.87027 -0.00089 0.00166 0.01056 0.01008 1.88035 A24 2.12455 0.00175 -0.00123 0.00959 0.00824 2.13279 A25 2.06923 0.00190 -0.00057 0.01000 0.00926 2.07849 A26 2.04777 -0.00358 0.00169 -0.01714 -0.01519 2.03258 A27 1.94392 -0.00137 -0.00136 -0.00138 -0.00272 1.94119 A28 1.91647 -0.00098 -0.00025 -0.00904 -0.00930 1.90717 A29 1.95119 0.00023 -0.00166 0.00257 0.00089 1.95208 A30 1.87716 0.00185 0.00138 0.01005 0.01142 1.88858 A31 1.89357 0.00136 0.00073 0.01010 0.01084 1.90442 A32 1.87887 -0.00099 0.00132 -0.01220 -0.01094 1.86792 A33 2.14490 0.00151 -0.00112 0.00763 0.00633 2.15123 A34 2.13210 0.00152 -0.00084 0.00816 0.00716 2.13926 A35 1.97318 -0.00302 0.00200 -0.01482 -0.01249 1.96069 A36 1.89074 0.01532 0.00835 0.03782 0.04606 1.93680 A37 2.27152 -0.01707 -0.00726 -0.04635 -0.05371 2.21781 A38 2.12082 0.00174 -0.00108 0.00816 0.00696 2.12778 A39 2.06871 0.00172 -0.00057 0.01031 0.00955 2.07826 A40 2.13511 0.00154 -0.00133 0.00898 0.00748 2.14259 A41 2.03970 -0.00307 0.00170 -0.01420 -0.01229 2.02741 A42 1.92282 0.00599 -0.00050 0.03007 0.02957 1.95240 A43 1.67485 0.00108 0.00043 0.00595 0.00630 1.68115 A44 1.81967 -0.00119 0.00031 -0.00765 -0.00747 1.81220 A45 2.18771 0.00078 -0.00254 0.00797 0.00549 2.19320 A46 1.75716 0.00004 0.00037 -0.00057 -0.00030 1.75685 A47 1.76572 0.00007 -0.00023 0.00044 0.00013 1.76585 A48 2.10357 0.00104 -0.00189 0.01309 0.01128 2.11485 A49 1.85366 -0.00093 -0.00031 -0.00437 -0.00483 1.84882 A50 1.66681 0.00143 0.00061 0.00950 0.01004 1.67684 A51 2.19660 0.00071 -0.00270 0.00789 0.00520 2.20181 A52 1.48871 -0.00028 0.00005 0.00028 0.00036 1.48907 A53 1.79488 -0.00492 0.00255 -0.02242 -0.02019 1.77470 A54 1.60548 -0.00492 0.00269 -0.03150 -0.02858 1.57691 A55 1.46305 0.00092 -0.00011 0.00372 0.00363 1.46668 A56 1.78131 -0.00476 0.00233 -0.02038 -0.01833 1.76298 A57 1.64735 -0.00573 0.00243 -0.03589 -0.03325 1.61410 A58 2.00308 -0.00212 0.00163 -0.01051 -0.00881 1.99427 A59 2.14815 0.00202 -0.00170 0.01685 0.01519 2.16334 A60 2.08908 0.00011 0.00035 -0.00583 -0.00560 2.08348 A61 1.99497 -0.00116 0.00121 -0.00905 -0.00777 1.98720 A62 2.08954 0.00242 -0.00076 0.01745 0.01667 2.10620 A63 2.16065 -0.00133 0.00006 -0.01123 -0.01124 2.14941 A64 1.48245 -0.00036 0.00014 -0.00191 -0.00176 1.48069 A65 1.77867 -0.00451 0.00252 -0.02072 -0.01858 1.76009 A66 1.70818 -0.00568 0.00220 -0.03693 -0.03457 1.67360 A67 1.46761 0.00006 0.00005 0.00036 0.00038 1.46799 A68 1.78323 -0.00461 0.00248 -0.02093 -0.01882 1.76441 A69 1.69168 -0.00588 0.00236 -0.03718 -0.03461 1.65707 A70 1.45669 0.00076 -0.00003 0.00060 0.00060 1.45729 A71 1.78294 -0.00453 0.00234 -0.01960 -0.01759 1.76535 A72 1.65210 -0.00592 0.00232 -0.03639 -0.03388 1.61822 A73 1.49224 -0.00093 0.00019 -0.00612 -0.00587 1.48637 A74 1.80190 -0.00466 0.00245 -0.02135 -0.01928 1.78262 A75 1.59927 -0.00472 0.00253 -0.02999 -0.02728 1.57198 A76 2.03363 -0.00140 0.00104 -0.00871 -0.00758 2.02605 A77 2.17158 0.00157 -0.00194 0.01400 0.01200 2.18359 A78 2.03957 -0.00024 0.00120 -0.00651 -0.00534 2.03422 A79 2.01112 -0.00101 0.00099 -0.00700 -0.00595 2.00517 A80 2.20455 0.00145 -0.00203 0.01325 0.01118 2.21574 A81 2.03055 -0.00047 0.00128 -0.00689 -0.00563 2.02491 A82 1.98439 -0.00068 0.00123 -0.00656 -0.00527 1.97913 A83 2.07502 0.00228 -0.00066 0.01731 0.01664 2.09166 A84 2.18380 -0.00167 0.00005 -0.01394 -0.01395 2.16985 A85 1.99917 -0.00209 0.00175 -0.01092 -0.00906 1.99011 A86 2.15702 0.00199 -0.00186 0.01778 0.01596 2.17298 A87 2.08218 0.00011 0.00049 -0.00690 -0.00653 2.07565 A88 2.34892 0.01027 -0.00562 0.06075 0.05539 2.40431 A89 2.40210 0.00975 -0.00570 0.05617 0.05069 2.45279 A90 1.43498 0.00156 -0.00320 0.01587 0.01245 1.44743 A91 1.51487 0.00031 -0.00322 0.00405 0.00050 1.51537 A92 2.33209 0.01009 -0.00534 0.06058 0.05553 2.38762 A93 1.42693 0.00162 -0.00328 0.01564 0.01211 1.43904 D1 -2.61965 -0.00018 0.00644 -0.01226 -0.00584 -2.62549 D2 -1.36736 -0.00184 0.01019 -0.04318 -0.03313 -1.40050 D3 0.62924 -0.00101 0.00831 -0.03670 -0.02841 0.60082 D4 2.58459 0.00002 0.00676 -0.02758 -0.02062 2.56397 D5 1.17362 -0.00106 0.00193 -0.02609 -0.02410 1.14952 D6 -3.03745 -0.00107 0.00214 -0.02656 -0.02438 -3.06184 D7 -0.98498 -0.00062 0.00231 -0.02323 -0.02093 -1.00591 D8 -0.04208 0.00101 -0.00063 0.00784 0.00724 -0.03485 D9 2.03003 0.00101 -0.00043 0.00736 0.00695 2.03698 D10 -2.20068 0.00145 -0.00025 0.01069 0.01040 -2.19027 D11 -2.07312 -0.00023 0.00023 -0.00218 -0.00194 -2.07506 D12 -0.00101 -0.00023 0.00044 -0.00266 -0.00223 -0.00323 D13 2.05147 0.00021 0.00062 0.00067 0.00123 2.05270 D14 2.21792 -0.00134 -0.00024 -0.00957 -0.00978 2.20814 D15 -1.99315 -0.00135 -0.00003 -0.01005 -0.01007 -2.00322 D16 0.05933 -0.00090 0.00015 -0.00672 -0.00661 0.05271 D17 -1.63971 0.00009 0.00422 -0.00973 -0.00563 -1.64535 D18 2.39537 -0.00079 0.00670 -0.01824 -0.01163 2.38374 D19 1.15745 0.00013 -0.00092 -0.00023 -0.00122 1.15623 D20 -1.09065 -0.00075 0.00156 -0.00874 -0.00721 -1.09786 D21 2.88951 0.00024 0.00026 0.00176 0.00203 2.89154 D22 0.64141 -0.00064 0.00274 -0.00675 -0.00397 0.63744 D23 -0.47377 -0.00053 -0.00488 -0.00617 -0.01084 -0.48461 D24 -2.72187 -0.00142 -0.00241 -0.01468 -0.01683 -2.73870 D25 -2.09867 0.00122 -0.00275 0.01946 0.01679 -2.08188 D26 2.01440 0.00005 -0.00076 0.00535 0.00465 2.01905 D27 1.08127 0.00094 -0.00148 0.01011 0.00864 1.08991 D28 -1.08884 -0.00023 0.00051 -0.00401 -0.00351 -1.09236 D29 -0.60049 -0.00004 -0.00303 0.00168 -0.00137 -0.60186 D30 -2.77060 -0.00121 -0.00104 -0.01243 -0.01352 -2.78412 D31 2.72794 0.00107 0.00127 0.01172 0.01298 2.74092 D32 0.55783 -0.00009 0.00325 -0.00239 0.00083 0.55866 D33 -2.37073 0.00047 -0.00551 0.01040 0.00486 -2.36588 D34 1.64611 -0.00063 -0.00269 -0.00106 -0.00372 1.64238 D35 1.08936 0.00056 -0.00130 0.00764 0.00633 1.09569 D36 -1.17699 -0.00053 0.00151 -0.00382 -0.00225 -1.17924 D37 2.73295 0.00162 0.00223 0.01656 0.01855 2.75150 D38 0.46661 0.00052 0.00505 0.00510 0.00997 0.47658 D39 -0.62677 0.00087 -0.00300 0.00901 0.00603 -0.62075 D40 -2.89312 -0.00023 -0.00018 -0.00245 -0.00255 -2.89567 D41 -3.14006 0.00022 -0.00006 0.00018 0.00017 -3.13988 D42 -1.00995 0.00223 -0.00153 0.01211 0.01057 -0.99938 D43 1.03372 -0.00246 0.00055 -0.01277 -0.01226 1.02146 D44 1.42806 -0.00023 0.00020 0.00059 0.00087 1.42892 D45 -1.39933 0.00016 0.00029 -0.00536 -0.00513 -1.40446 D46 -0.50044 0.00040 -0.00074 0.01526 0.01460 -0.48583 D47 2.95537 0.00078 -0.00065 0.00932 0.00861 2.96397 D48 -2.82171 -0.00159 -0.00004 -0.02130 -0.02137 -2.84308 D49 0.63409 -0.00121 0.00005 -0.02724 -0.02737 0.60672 D50 1.41761 0.00009 -0.00009 0.00399 0.00394 1.42155 D51 -1.43166 0.00057 -0.00057 0.00213 0.00149 -1.43017 D52 -2.90439 -0.00114 0.00066 -0.01490 -0.01421 -2.91861 D53 0.52952 -0.00066 0.00018 -0.01676 -0.01667 0.51285 D54 -0.54941 0.00064 -0.00019 0.01989 0.01983 -0.52958 D55 2.88450 0.00112 -0.00067 0.01803 0.01738 2.90188 D56 1.39682 -0.00025 -0.00002 0.00695 0.00704 1.40386 D57 -1.43636 -0.00042 0.00041 -0.00986 -0.00953 -1.44589 D58 -0.62950 0.00140 -0.00012 0.02953 0.02962 -0.59988 D59 2.82050 0.00122 0.00031 0.01272 0.01305 2.83355 D60 -2.96078 -0.00047 0.00066 -0.00522 -0.00454 -2.96532 D61 0.48921 -0.00064 0.00109 -0.02204 -0.02111 0.46811 D62 -3.11909 0.00035 -0.00093 0.00938 0.00847 -3.11062 D63 -1.04168 0.00115 -0.00023 0.01517 0.01495 -1.02673 D64 1.04247 -0.00059 0.00020 -0.00445 -0.00420 1.03827 D65 1.03623 0.00334 0.00045 0.03586 0.03695 1.07318 D66 3.11364 0.00414 0.00115 0.04165 0.04343 -3.12612 D67 -1.08540 0.00240 0.00158 0.02204 0.02428 -1.06111 D68 -1.00607 -0.00313 -0.00169 -0.02331 -0.02568 -1.03175 D69 1.07134 -0.00233 -0.00099 -0.01753 -0.01920 1.05214 D70 -3.12770 -0.00407 -0.00056 -0.03714 -0.03835 3.11714 D71 -1.03316 0.00036 0.00071 -0.00745 -0.00688 -1.04004 D72 0.55458 -0.00437 0.00330 -0.03803 -0.03450 0.52008 D73 1.79790 0.00091 0.00023 0.00301 0.00304 1.80094 D74 -2.89755 -0.00383 0.00283 -0.02758 -0.02458 -2.92213 D75 1.02705 -0.00076 -0.00024 0.00554 0.00541 1.03246 D76 -0.59933 0.00448 -0.00250 0.03966 0.03698 -0.56236 D77 -1.81415 -0.00130 0.00036 -0.00471 -0.00418 -1.81833 D78 2.84266 0.00394 -0.00190 0.02942 0.02739 2.87005 D79 -2.64120 -0.00131 0.00096 -0.03336 -0.03227 -2.67348 D80 0.51588 -0.00042 0.00031 -0.00546 -0.00531 0.51057 D81 1.54127 -0.00048 0.00120 -0.02786 -0.02650 1.51477 D82 -1.58484 0.00042 0.00056 0.00004 0.00047 -1.58437 D83 -0.48641 -0.00099 -0.00151 -0.02406 -0.02543 -0.51184 D84 2.67067 -0.00009 -0.00215 0.00384 0.00154 2.67221 D85 -1.05455 0.00079 -0.00021 -0.00376 -0.00407 -1.05862 D86 0.63838 -0.00481 0.00193 -0.04064 -0.03848 0.59990 D87 1.81870 0.00097 -0.00015 0.00109 0.00082 1.81952 D88 -2.77156 -0.00463 0.00199 -0.03580 -0.03359 -2.80515 D89 1.07352 -0.00087 0.00005 0.00346 0.00361 1.07713 D90 -0.59914 0.00478 -0.00220 0.03983 0.03738 -0.56176 D91 -1.80196 -0.00105 0.00004 -0.00128 -0.00112 -1.80309 D92 2.80856 0.00460 -0.00221 0.03508 0.03265 2.84120 D93 2.81037 0.00843 -0.00787 0.20967 0.20226 3.01264 D94 -0.34511 0.00742 -0.00733 0.18405 0.17625 -0.16886 D95 -1.03788 0.00084 0.00046 -0.00768 -0.00739 -1.04527 D96 0.59189 -0.00463 0.00262 -0.04296 -0.04019 0.55170 D97 1.81209 0.00176 -0.00047 0.01203 0.01129 1.82339 D98 -2.84133 -0.00371 0.00168 -0.02325 -0.02150 -2.86283 D99 1.03698 -0.00015 -0.00098 0.01325 0.01247 1.04946 D100 -0.54463 0.00457 -0.00347 0.04395 0.04027 -0.50436 D101 -1.80102 -0.00110 -0.00017 -0.00730 -0.00716 -1.80818 D102 2.90056 0.00362 -0.00266 0.02341 0.02063 2.92119 D103 -1.76683 0.00020 0.00174 0.00244 0.00427 -1.76256 D104 1.06256 0.00018 0.00284 0.00275 0.00564 1.06820 D105 0.19126 -0.00014 0.00147 0.00059 0.00196 0.19322 D106 3.02066 -0.00016 0.00257 0.00090 0.00333 3.02398 D107 1.66897 0.00121 -0.00141 0.00527 0.00370 1.67267 D108 -1.19094 0.00172 -0.00334 0.01763 0.01424 -1.17670 D109 -0.21875 0.00037 -0.00096 -0.00026 -0.00116 -0.21991 D110 -3.07865 0.00088 -0.00290 0.01210 0.00938 -3.06927 D111 -1.63696 -0.00132 0.00178 -0.00853 -0.00669 -1.64365 D112 1.20027 -0.00166 0.00321 -0.01470 -0.01144 1.18883 D113 0.28074 -0.00078 0.00098 -0.00297 -0.00203 0.27871 D114 3.11797 -0.00112 0.00241 -0.00914 -0.00678 3.11120 D115 1.64214 0.00136 -0.00155 0.00859 0.00697 1.64910 D116 -1.19826 0.00163 -0.00277 0.01273 0.00988 -1.18838 D117 -0.27096 0.00083 -0.00107 0.00349 0.00246 -0.26850 D118 -3.11137 0.00109 -0.00230 0.00763 0.00538 -3.10598 D119 -1.66148 -0.00154 0.00126 -0.00739 -0.00597 -1.66745 D120 1.19562 -0.00208 0.00357 -0.02108 -0.01748 1.17815 D121 0.24905 -0.00001 0.00034 0.00614 0.00640 0.25545 D122 3.10615 -0.00055 0.00264 -0.00754 -0.00510 3.10105 D123 1.77747 0.00014 -0.00194 0.00062 -0.00137 1.77610 D124 -1.04365 0.00016 -0.00346 0.00249 -0.00098 -1.04463 D125 -0.22189 -0.00015 -0.00089 -0.00507 -0.00583 -0.22772 D126 -3.04300 -0.00014 -0.00241 -0.00320 -0.00544 -3.04844 D127 -0.41592 -0.00204 0.00132 -0.00893 -0.00755 -0.42347 D128 2.43093 -0.00189 0.00322 -0.01659 -0.01325 2.41768 D129 -2.20878 0.00253 -0.00106 0.01116 0.01043 -2.19835 D130 0.63807 0.00268 0.00084 0.00350 0.00473 0.64280 D131 -0.87604 0.00154 -0.00174 0.02602 0.02426 -0.85178 D132 0.61844 0.00006 -0.00095 0.01880 0.01838 0.63682 D133 0.45802 0.00152 -0.00189 0.00781 0.00589 0.46391 D134 -2.38278 0.00115 -0.00257 0.00307 0.00052 -2.38226 D135 2.23273 -0.00269 0.00023 -0.00912 -0.00920 2.22352 D136 -0.60808 -0.00306 -0.00045 -0.01385 -0.01458 -0.62265 D137 0.86863 -0.00117 0.00119 -0.02060 -0.01930 0.84933 D138 -0.60813 -0.00065 0.00060 -0.01581 -0.01564 -0.62377 D139 -1.42725 0.00254 -0.00043 0.01941 0.01888 -1.40837 D140 1.38750 0.00217 0.00091 0.01922 0.02003 1.40753 D141 1.36210 -0.00190 0.00164 -0.01861 -0.01698 1.34512 D142 -1.46971 -0.00145 -0.00064 -0.00604 -0.00663 -1.47634 D143 -0.43617 -0.00194 0.00180 -0.01096 -0.00905 -0.44522 D144 2.43540 -0.00181 0.00233 -0.01101 -0.00857 2.42684 D145 -2.20518 0.00231 -0.00065 0.00792 0.00755 -2.19762 D146 0.66640 0.00244 -0.00011 0.00787 0.00803 0.67443 D147 -0.91024 0.00184 -0.00106 0.02515 0.02401 -0.88624 D148 0.59864 -0.00025 -0.00008 0.01310 0.01351 0.61215 D149 0.42497 0.00172 -0.00157 0.00925 0.00756 0.43254 D150 -2.43584 0.00169 -0.00236 0.01119 0.00871 -2.42713 D151 2.19809 -0.00246 0.00077 -0.00887 -0.00846 2.18963 D152 -0.66273 -0.00249 -0.00002 -0.00692 -0.00731 -0.67004 D153 0.89458 -0.00166 0.00115 -0.02655 -0.02537 0.86921 D154 -0.59619 -0.00002 0.00027 -0.01705 -0.01727 -0.61346 D155 -0.45022 -0.00104 0.00165 -0.00359 -0.00192 -0.45215 D156 2.38572 -0.00065 0.00266 -0.00042 0.00222 2.38794 D157 -2.22575 0.00289 -0.00048 0.01249 0.01226 -2.21349 D158 0.61019 0.00328 0.00052 0.01566 0.01641 0.62660 D159 -0.86537 0.00120 -0.00125 0.02243 0.02109 -0.84428 D160 0.60596 0.00047 -0.00059 0.01428 0.01414 0.62010 D161 0.40577 0.00163 -0.00107 0.00414 0.00303 0.40880 D162 -2.43067 0.00145 -0.00344 0.01278 0.00924 -2.42143 D163 2.20619 -0.00270 0.00121 -0.01512 -0.01411 2.19208 D164 -0.63025 -0.00289 -0.00116 -0.00648 -0.00790 -0.63815 D165 0.87071 -0.00178 0.00178 -0.02726 -0.02541 0.84530 D166 -0.62607 0.00033 0.00089 -0.01372 -0.01332 -0.63939 D167 -1.43490 0.00276 -0.00101 0.02039 0.01931 -1.41560 D168 1.40139 0.00223 0.00040 0.01387 0.01420 1.41559 D169 1.44795 -0.00267 0.00090 -0.01967 -0.01869 1.42925 D170 -1.38953 -0.00233 -0.00029 -0.01552 -0.01574 -1.40526 D171 -1.34660 0.00206 -0.00190 0.02113 0.01923 -1.32737 D172 1.47537 0.00173 0.00086 0.00793 0.00874 1.48410 D173 1.42141 -0.00280 0.00074 -0.02295 -0.02209 1.39932 D174 -1.38537 -0.00243 -0.00103 -0.02060 -0.02152 -1.40689 Item Value Threshold Converged? Maximum Force 0.035893 0.000450 NO RMS Force 0.004951 0.000300 NO Maximum Displacement 0.356691 0.001800 NO RMS Displacement 0.050348 0.001200 NO Predicted change in Energy=-1.713205D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.269321 0.362179 -0.888809 2 16 0 -4.258268 -0.191075 -3.675703 3 52 0 -3.800050 -0.060966 2.249643 4 6 0 -4.127945 1.188435 -5.034974 5 48 0 -0.871230 -0.119654 2.537317 6 6 0 -4.150889 0.563418 -6.449432 7 48 0 -5.065517 2.347874 3.359961 8 6 0 -4.005809 1.628554 -7.524043 9 48 0 -5.260469 -2.536095 2.908014 10 8 0 -4.603730 1.219930 -8.715673 11 52 0 -1.287826 0.527108 -1.476782 12 8 0 -3.408968 2.709253 -7.428103 13 52 0 -5.720104 2.961017 -0.696694 14 52 0 -6.118897 -2.118787 -1.016084 15 1 0 -4.963544 1.893108 -4.883521 16 52 0 0.708391 2.288934 2.667501 17 1 0 -3.191227 1.735743 -4.854516 18 52 0 0.545965 -2.552051 1.934214 19 1 0 -3.306082 -0.146465 -6.549313 20 48 0 -0.670359 -2.222307 -0.772593 21 1 0 -5.074707 -0.007493 -6.630103 22 48 0 -0.421537 2.884534 -0.017258 23 1 0 -4.621006 1.950138 -9.390870 24 52 0 -7.888973 2.588552 3.777282 25 52 0 -3.725068 4.884275 3.476116 26 52 0 -4.034319 -5.078523 2.336911 27 52 0 -8.096344 -2.581764 3.437672 28 48 0 -3.662032 4.639820 0.493471 29 48 0 -8.088391 2.176031 0.814029 30 48 0 -8.373816 -1.513330 0.679359 31 48 0 -4.050210 -4.071400 -0.474867 32 48 0 -1.085678 4.078977 3.838572 33 48 0 -1.339192 -4.466030 2.681322 34 52 0 -1.282540 5.437919 -0.785290 35 52 0 -1.765031 -4.457600 -2.072256 36 48 0 -8.540789 -0.028822 4.474838 37 52 0 -10.175487 0.507564 -0.061338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.841301 0.000000 3 Te 3.201430 5.944462 0.000000 4 C 4.230055 1.941043 7.398254 0.000000 5 Cd 4.849487 7.076634 2.943499 8.346069 0.000000 6 C 5.565523 2.876519 8.728508 1.546566 9.590850 7 Cd 4.756991 7.523197 2.938830 8.526328 4.935330 8 C 6.760138 4.264329 9.920774 2.530630 10.682358 9 Cd 4.878343 7.060372 2.948311 8.845665 5.024144 10 O 7.880823 5.245148 11.069091 3.711457 11.931296 11 Te 3.043390 3.764913 4.532477 4.600473 4.087156 12 O 7.000808 4.818061 10.074017 2.925215 10.665477 13 Te 2.982556 4.576805 4.636798 4.949514 6.592491 14 Te 3.097147 3.775128 4.502960 5.572529 6.645389 15 H 4.333983 2.509991 7.486932 1.103507 8.710171 16 Te 6.413840 8.429377 5.101243 9.161297 2.883305 17 H 4.333104 2.498160 7.353088 1.099797 7.966434 18 Te 6.296759 7.754099 5.019248 9.187288 2.879016 19 H 5.764360 3.027586 8.813226 2.179596 9.407235 20 Cd 4.432336 5.042524 4.858011 6.461885 3.926449 21 H 5.809282 3.070627 8.970926 2.207043 10.085801 22 Cd 4.682662 6.128956 5.022864 6.464649 3.969033 23 H 8.656231 6.113877 11.841455 4.449397 12.673851 24 Te 6.311183 8.743874 5.106164 9.683052 7.623687 25 Te 6.308577 8.785898 5.095613 9.287636 5.836526 26 Te 6.329434 7.751699 5.023781 9.676167 5.885209 27 Te 6.483159 8.428898 5.120935 10.087037 7.686019 28 Cd 4.536267 6.408983 5.020018 6.533975 5.883746 29 Cd 4.557962 6.358516 5.045297 7.132413 7.767065 30 Cd 4.777401 6.136176 5.049207 7.614496 7.853861 31 Cd 4.458248 5.034438 4.854804 6.961787 5.898768 32 Cd 6.804285 9.206682 5.199195 9.815825 4.400881 33 Cd 6.681548 8.198049 5.064263 9.964503 4.373867 34 Te 5.890222 6.992498 6.766566 6.649380 6.488105 35 Te 5.558982 5.195239 6.492342 6.799909 6.392560 36 Cd 6.867827 9.208563 5.237092 10.554214 7.911029 37 Te 5.965622 6.968874 6.805149 7.859605 9.680682 6 7 8 9 10 6 C 0.000000 7 Cd 10.012244 0.000000 8 C 1.519984 10.959103 0.000000 9 Cd 9.919675 4.908708 11.302490 0.000000 10 O 2.402483 12.136987 1.394441 12.233116 0.000000 11 Te 5.738091 6.401580 6.720861 6.662698 7.992294 12 O 2.472418 10.920488 1.238279 11.737846 2.302906 13 Te 6.426890 4.154621 7.164284 6.589645 8.281407 14 Te 6.370914 6.341170 7.801361 4.038513 8.527980 15 H 2.209200 8.256646 2.821277 8.967386 3.907432 16 Te 10.474181 5.815582 11.248438 7.678935 12.607063 17 H 2.199786 8.447798 2.793100 9.098749 4.143642 18 Te 10.102084 7.584903 11.298440 5.887548 12.416413 19 H 1.107974 10.368753 2.142523 9.948416 2.871244 20 Cd 7.218093 7.568486 8.457922 5.891896 9.508572 21 H 1.100918 10.263977 2.149027 9.869347 2.465358 22 Cd 7.789000 5.767162 8.412866 7.832988 9.794084 23 H 3.285736 12.764774 1.991714 13.107163 0.994682 24 Te 11.075203 2.864260 11.988349 5.824659 12.989991 25 Te 10.833634 2.871172 11.475279 7.598821 12.760846 26 Te 10.442457 7.567125 11.925775 2.879852 12.733984 27 Te 11.100163 5.787338 12.434567 2.885274 13.204356 28 Cd 8.065974 3.929319 8.571256 7.738137 9.868677 29 Cd 8.417976 3.955890 9.300035 5.880991 10.191772 30 Cd 8.541994 5.747987 9.810541 3.963064 10.485747 31 Cd 7.562215 7.546114 9.065447 3.907144 9.808947 32 Cd 11.295915 4.366337 11.985022 7.877435 13.347655 33 Cd 10.796835 7.795854 12.182129 4.376352 13.148340 34 Te 8.004417 6.406434 8.205989 9.646207 9.576676 35 Te 7.075493 9.312178 8.472563 6.380702 9.188446 36 Cd 11.788200 4.355359 12.933912 4.416090 13.822062 37 Te 8.781039 6.419020 9.747487 6.499100 10.317434 11 12 13 14 15 11 Te 0.000000 12 O 6.684251 0.000000 13 Te 5.116399 7.121559 0.000000 14 Te 5.527408 8.471580 5.105433 0.000000 15 H 5.194490 3.091553 4.386608 5.690976 0.000000 16 Te 4.925850 10.911027 7.286635 8.922368 9.452273 17 H 4.061135 2.760160 5.018366 6.177557 1.779527 18 Te 4.947616 11.444466 8.750955 7.301531 9.828308 19 H 5.500693 2.989645 7.052453 6.512957 3.111575 20 Cd 2.904554 8.724453 7.236887 5.454958 7.229648 21 H 6.417397 3.285147 6.665878 6.088112 2.583639 22 Cd 2.904846 7.992252 5.342499 7.647927 6.730028 23 H 8.704475 2.428528 8.821484 9.430634 4.520706 24 Te 8.685037 12.068374 4.985898 6.947558 9.167948 25 Te 7.032514 11.123517 5.009135 8.657549 8.964621 26 Te 7.315092 12.505839 8.756645 4.934377 10.079768 27 Te 8.953930 12.962693 7.311766 4.894955 9.953952 28 Cd 5.141318 8.157356 2.910418 7.348041 6.176601 29 Cd 7.363046 9.492842 2.916722 5.066920 6.504366 30 Cd 7.682680 10.402445 5.381030 2.885440 7.360666 31 Cd 5.457185 9.733238 7.231365 2.895700 7.473002 32 Cd 6.396063 11.584980 6.579998 9.344155 9.792383 33 Cd 6.497991 12.568576 9.260907 6.482741 10.526224 34 Te 4.959260 7.489611 5.082801 8.974821 6.550647 35 Te 5.042779 9.096779 8.518841 5.053879 7.646253 36 Cd 9.398740 13.248118 6.606069 6.354820 10.201440 37 Te 8.999687 10.242189 5.125772 4.925970 7.234467 16 17 18 19 20 16 Te 0.000000 17 H 8.490805 0.000000 18 Te 4.898901 8.856559 0.000000 19 H 10.343926 2.535397 9.622648 0.000000 20 Cd 5.838364 6.219569 2.985796 6.680319 0.000000 21 H 11.187638 3.120750 10.555296 1.775914 7.655986 22 Cd 2.973114 5.691218 5.856686 7.757274 5.168392 23 H 13.187932 4.761170 13.237252 3.768184 10.358167 24 Te 8.673872 9.864281 10.048426 11.624189 9.795617 25 Te 5.200502 8.921752 8.713102 11.224665 8.825321 26 Te 8.768239 9.942919 5.246354 10.189234 5.398445 27 Te 10.091592 10.557529 8.772159 11.340950 8.544050 28 Cd 5.417903 6.103792 8.456122 8.522677 7.592221 29 Cd 8.990634 7.503897 9.907658 9.082030 8.768692 30 Cd 10.044720 8.248604 9.067309 8.933305 7.871090 31 Cd 8.542401 7.324076 5.407118 7.270332 3.864088 32 Cd 2.791836 9.246288 7.089385 11.432091 7.819304 33 Cd 7.058493 9.933824 2.788422 10.379398 4.172667 34 Te 5.079535 5.823040 8.635900 8.276716 7.684660 35 Te 8.608067 6.937759 5.002362 6.403496 2.807840 36 Cd 9.704937 10.898089 9.766809 12.204421 9.710334 37 Te 11.361278 8.559373 11.326650 9.471551 9.914915 21 22 23 24 25 21 H 0.000000 22 Cd 8.587522 0.000000 23 H 3.414673 10.313741 0.000000 24 Te 11.089328 8.381452 13.582614 0.000000 25 Te 11.308695 5.207297 13.227667 4.764362 0.000000 26 Te 10.353989 9.055639 13.685288 8.701555 10.032486 27 Te 10.822073 10.035916 14.042350 5.185606 8.651663 28 Cd 8.621976 3.720576 10.288548 5.732202 2.993310 29 Cd 8.322570 7.744267 10.780248 2.998468 5.784452 30 Cd 8.159651 9.114012 11.291089 5.163103 8.388209 31 Cd 7.446601 7.858861 10.774035 8.784750 9.793881 32 Cd 11.924963 4.090868 13.858161 6.964907 2.783210 33 Cd 10.978855 7.883858 14.059705 9.688544 9.682578 34 Te 8.842787 2.801959 9.867420 8.519443 4.942878 35 Te 7.178536 7.741765 10.137938 11.016715 11.040689 36 Cd 11.633310 9.725679 14.544375 2.786054 6.951773 37 Te 8.332582 10.039495 10.953238 4.928860 8.560203 26 27 28 29 30 26 Te 0.000000 27 Te 4.893416 0.000000 28 Cd 9.898640 8.971216 0.000000 29 Cd 8.448860 5.433248 5.075989 0.000000 30 Cd 5.855708 2.970998 7.752207 3.702835 0.000000 31 Cd 2.986745 5.822214 8.773467 7.549739 5.154564 32 Cd 9.737006 9.678617 4.259324 7.861746 9.714497 33 Cd 2.785225 7.055609 9.648771 9.651707 7.887473 34 Te 11.309995 11.339164 2.816767 7.714748 10.037492 35 Te 4.997597 8.600209 9.640779 9.608360 7.740552 36 Cd 7.097781 2.791193 7.838991 4.297391 4.078885 37 Te 8.641175 5.109780 7.733592 2.811764 2.806896 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.686219 0.000000 33 Cd 4.179340 8.626739 0.000000 34 Te 9.908759 4.823440 10.493274 0.000000 35 Te 2.814755 10.405409 4.772621 9.990514 0.000000 36 Cd 7.810718 8.535662 8.646879 10.499352 10.411024 37 Te 7.658781 10.516126 10.504234 10.193969 9.971580 36 37 36 Cd 0.000000 37 Te 4.851478 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.145903 0.091430 1.883291 2 16 0 0.326397 1.116231 4.527189 3 52 0 -0.113606 0.067781 -1.307516 4 6 0 1.278040 0.212353 5.957234 5 48 0 2.382198 1.318100 -2.241244 6 6 0 1.187239 1.024373 7.270339 7 48 0 -0.289907 -2.813574 -1.858364 8 6 0 1.964786 0.350287 8.388991 9 48 0 -2.625121 1.504054 -1.874920 10 8 0 1.435220 0.682602 9.635423 11 52 0 2.923259 1.333658 1.809911 12 8 0 2.967310 -0.367378 8.273946 13 52 0 0.033713 -2.862044 2.283350 14 52 0 -2.589815 1.516103 2.163421 15 1 0 0.845014 -0.796657 6.067303 16 52 0 4.847833 -0.158703 -2.471779 17 1 0 2.321647 0.095259 5.630545 18 52 0 2.603554 4.188502 -2.218310 19 1 0 1.618108 2.032094 7.107684 20 48 0 2.100115 3.892701 0.709835 21 1 0 0.144177 1.167880 7.591969 22 48 0 4.538303 -0.656616 0.442956 23 1 0 1.856626 0.158801 10.368526 24 52 0 -2.717376 -4.313988 -1.613129 25 52 0 2.026725 -4.502972 -2.009282 26 52 0 -2.626345 4.383814 -1.851922 27 52 0 -5.211481 0.229893 -1.765080 28 48 0 2.423728 -3.691426 0.844432 29 48 0 -2.630143 -3.469968 1.262776 30 48 0 -4.546664 -0.306952 1.080381 31 48 0 -1.752222 4.023265 0.981196 32 48 0 3.916170 -2.731145 -3.027560 33 48 0 -0.037056 4.930338 -2.720466 34 52 0 5.068126 -3.134514 1.638902 35 52 0 0.316485 5.646866 1.984798 36 48 0 -4.591350 -2.413494 -2.412152 37 52 0 -5.088732 -2.722148 2.403882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0107344 0.0104351 0.0082169 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3355.7890236507 Hartrees. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. Warning! Te atom 25 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13130 LenP2D= 32517. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.35481097 A.U. after 18 cycles Convg = 0.7630D-08 -V/T = 2.2146 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13130 LenP2D= 32517. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.004214278 0.001507365 -0.003395064 2 16 0.004412635 0.008055333 -0.012046941 3 52 0.001329153 -0.000289644 0.011348594 4 6 -0.003554872 -0.001172274 0.004365378 5 48 -0.003864312 0.000186739 -0.001730606 6 6 0.001333453 -0.003907636 0.004410705 7 48 0.001760386 -0.003158906 -0.002434972 8 6 0.001958571 -0.004200581 -0.004657491 9 48 0.000998559 0.003198280 -0.003460291 10 8 -0.004931333 0.007116967 -0.002438781 11 52 -0.000845458 -0.003899863 0.000525025 12 8 -0.002089574 0.001801162 0.001864558 13 52 -0.000344827 0.001164494 0.003954404 14 52 0.004716134 -0.000547548 0.001778672 15 1 0.003813726 -0.004729262 0.000975330 16 52 0.006318148 -0.001198006 0.006430570 17 1 -0.002638640 -0.002962618 0.001134625 18 52 0.006576916 -0.000636418 0.006392446 19 1 -0.004731340 0.003545222 -0.000574601 20 48 -0.004208394 -0.001853057 -0.005907802 21 1 0.004091218 0.002655341 0.000872159 22 48 -0.003006782 0.003861134 -0.005368510 23 1 0.004550208 -0.006631678 0.005864496 24 52 -0.001577417 0.004374866 0.008786427 25 52 -0.001593448 0.004194433 0.008632084 26 52 -0.001490113 -0.005727958 0.007664507 27 52 -0.001740348 -0.005075577 0.007978912 28 48 0.002037241 -0.000800742 -0.007134123 29 48 -0.000990016 -0.002692300 -0.006721174 30 48 -0.001786873 0.003702275 -0.005770542 31 48 0.001938798 0.002773001 -0.006840652 32 48 -0.003976655 -0.003358122 -0.009071496 33 48 -0.003970695 0.005606524 -0.007423046 34 52 -0.000153221 -0.001274208 0.003878982 35 52 0.000527268 -0.000048500 0.003967400 36 48 0.003825327 0.000559996 -0.009656769 37 52 0.001520856 -0.000138238 0.003807588 ------------------------------------------------------------------- Cartesian Forces: Max 0.012046941 RMS 0.004423656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014476547 RMS 0.002358755 Search for a local minimum. Step number 5 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.07D-02 DEPred=-1.71D-02 R= 1.21D+00 SS= 1.41D+00 RLast= 4.56D-01 DXNew= 8.4853D-01 1.3690D+00 Trust test= 1.21D+00 RLast= 4.56D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.00486 0.00635 Eigenvalues --- 0.01083 0.01167 0.01283 0.01325 0.01352 Eigenvalues --- 0.01378 0.01423 0.01721 0.01734 0.02050 Eigenvalues --- 0.02116 0.02574 0.02800 0.02953 0.03250 Eigenvalues --- 0.03388 0.03439 0.03509 0.03870 0.04047 Eigenvalues --- 0.04793 0.04822 0.04912 0.05207 0.05266 Eigenvalues --- 0.05515 0.05614 0.05731 0.05798 0.06435 Eigenvalues --- 0.06488 0.06588 0.06725 0.06803 0.06855 Eigenvalues --- 0.06901 0.07023 0.07083 0.07107 0.07160 Eigenvalues --- 0.07200 0.07252 0.07313 0.07493 0.07591 Eigenvalues --- 0.07626 0.07663 0.07699 0.07752 0.07879 Eigenvalues --- 0.07933 0.08020 0.08201 0.08358 0.08410 Eigenvalues --- 0.08516 0.08530 0.09020 0.09132 0.09227 Eigenvalues --- 0.09571 0.09769 0.10077 0.10158 0.10349 Eigenvalues --- 0.10753 0.11579 0.11663 0.11834 0.12148 Eigenvalues --- 0.12305 0.12653 0.12833 0.12874 0.13591 Eigenvalues --- 0.13762 0.14391 0.15216 0.15879 0.15899 Eigenvalues --- 0.16222 0.16516 0.16568 0.18122 0.18360 Eigenvalues --- 0.21831 0.21930 0.22085 0.24998 0.25894 Eigenvalues --- 0.26410 0.28446 0.29756 0.36837 0.37229 Eigenvalues --- 0.37232 0.37281 0.48499 0.54919 0.83488 RFO step: Lambda=-1.61300463D-02 EMin= 2.33053795D-03 Quartic linear search produced a step of 0.93417. Iteration 1 RMS(Cart)= 0.08603543 RMS(Int)= 0.00463066 Iteration 2 RMS(Cart)= 0.00493001 RMS(Int)= 0.00118057 Iteration 3 RMS(Cart)= 0.00005279 RMS(Int)= 0.00117996 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00117996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.36928 0.00033 0.00080 0.04345 0.04425 5.41353 R2 6.04983 0.00313 0.06615 0.08542 0.15135 6.20117 R3 5.75117 -0.00030 -0.00916 -0.01060 -0.02005 5.73112 R4 5.63621 0.00140 0.01626 0.00725 0.02370 5.65992 R5 5.85276 -0.00078 -0.01993 -0.01727 -0.03757 5.81519 R6 3.66804 -0.01448 -0.07987 -0.02559 -0.10545 3.56259 R7 5.56241 -0.00097 -0.00374 -0.00724 -0.01151 5.55089 R8 5.55358 -0.00109 -0.00458 -0.01032 -0.01564 5.53795 R9 5.57150 -0.00122 -0.00654 -0.00731 -0.01458 5.55692 R10 2.92259 -0.00503 -0.04056 -0.00682 -0.04737 2.87521 R11 2.08533 -0.00577 -0.03834 -0.00195 -0.04028 2.04504 R12 2.07831 -0.00354 -0.02241 -0.00087 -0.02328 2.05503 R13 5.44866 -0.00051 0.00724 0.00413 0.01176 5.46042 R14 5.44055 -0.00024 0.00862 0.00456 0.01356 5.45411 R15 2.87235 -0.00185 0.03923 -0.03427 0.00496 2.87732 R16 2.09377 -0.00583 -0.03700 -0.00240 -0.03940 2.05437 R17 2.08043 -0.00495 -0.04294 0.00405 -0.03889 2.04154 R18 5.41267 -0.00017 0.01147 0.01049 0.02236 5.43502 R19 5.42573 0.00007 0.01450 0.01366 0.02861 5.45434 R20 2.63511 -0.00290 0.06730 -0.05224 0.01507 2.65018 R21 2.34001 0.00070 0.02965 -0.01652 0.01314 2.35315 R22 5.44213 -0.00012 0.00992 0.00627 0.01654 5.45867 R23 5.45238 -0.00051 0.00453 0.00216 0.00703 5.45941 R24 1.87968 -0.00893 -0.03380 -0.00572 -0.03952 1.84015 R25 5.48881 0.00012 0.00169 0.00206 0.00346 5.49227 R26 5.48936 0.00161 0.02220 0.01463 0.03639 5.52576 R27 5.49989 -0.00096 -0.01209 -0.01831 -0.03092 5.46897 R28 5.51181 -0.00091 -0.01221 -0.01755 -0.03019 5.48161 R29 5.45269 0.00135 0.02419 0.01285 0.03668 5.48937 R30 5.47208 -0.00081 -0.00915 -0.00943 -0.01892 5.45316 R31 5.61837 0.00390 0.04984 0.05073 0.10025 5.71862 R32 5.27581 -0.00144 -0.00341 -0.00870 -0.01051 5.26530 R33 5.64234 0.00378 0.04796 0.05306 0.10076 5.74310 R34 5.26935 -0.00112 -0.00549 -0.00975 -0.01366 5.25569 R35 5.30605 -0.00241 -0.03482 -0.02170 -0.05720 5.24885 R36 5.29494 -0.00128 -0.02038 -0.01544 -0.03680 5.25813 R37 5.66628 0.00400 0.04995 0.05703 0.10665 5.77293 R38 5.26488 -0.00180 -0.00856 -0.01193 -0.01887 5.24601 R39 5.65654 0.00394 0.04896 0.05484 0.10355 5.76009 R40 5.25950 -0.00188 -0.00961 -0.01392 -0.02190 5.23760 R41 5.64413 0.00401 0.05007 0.05567 0.10552 5.74965 R42 5.26331 -0.00136 -0.00835 -0.01217 -0.01897 5.24434 R43 5.61437 0.00400 0.05088 0.05328 0.10396 5.71833 R44 5.27459 -0.00161 -0.00405 -0.00978 -0.01223 5.26236 R45 5.32292 -0.00168 -0.02278 -0.01514 -0.03880 5.28412 R46 5.31346 -0.00186 -0.02388 -0.01574 -0.04032 5.27315 R47 5.30426 -0.00107 -0.01865 -0.01454 -0.03407 5.27019 R48 5.31912 -0.00202 -0.03069 -0.01976 -0.05116 5.26795 A1 2.77976 0.00014 0.00120 0.01136 0.01182 2.79158 A2 1.38701 -0.00137 -0.01681 -0.02155 -0.03754 1.34947 A3 1.80775 0.00028 0.00117 -0.00873 -0.00733 1.80041 A4 1.37560 0.00014 0.00157 0.01414 0.01518 1.39077 A5 1.62378 0.00077 0.00784 0.00830 0.01628 1.64006 A6 1.69443 -0.00039 -0.00166 -0.00139 -0.00333 1.69110 A7 1.59274 -0.00006 0.00335 0.00090 0.00419 1.59694 A8 2.02835 0.00103 0.00737 0.01155 0.01899 2.04734 A9 2.24019 -0.00208 -0.01662 -0.02223 -0.03907 2.20112 A10 1.99342 0.00094 0.00689 0.00861 0.01548 2.00890 A11 2.15166 -0.00853 -0.03568 -0.02221 -0.05789 2.09376 A12 1.81759 -0.00104 -0.01364 -0.01992 -0.03329 1.78430 A13 1.77105 -0.00010 -0.00696 -0.01203 -0.01838 1.75267 A14 1.83099 -0.00048 -0.01307 -0.01949 -0.03208 1.79891 A15 1.99092 0.00039 0.00703 0.01089 0.01643 2.00735 A16 2.04239 0.00022 0.00899 0.01294 0.01995 2.06234 A17 1.97192 0.00064 0.01003 0.01510 0.02377 1.99569 A18 1.93077 -0.00140 -0.02444 0.00088 -0.02277 1.90799 A19 1.88272 -0.00072 -0.02662 0.00004 -0.02586 1.85686 A20 1.87126 -0.00103 -0.03360 -0.00464 -0.03754 1.83372 A21 1.95235 0.00171 0.03475 0.00489 0.03777 1.99012 A22 1.94316 0.00142 0.03941 -0.00495 0.03238 1.97554 A23 1.88035 -0.00012 0.00942 0.00359 0.00914 1.88949 A24 2.13279 0.00150 0.00770 0.01206 0.01871 2.15151 A25 2.07849 0.00174 0.00865 0.01424 0.02141 2.09990 A26 2.03258 -0.00318 -0.01419 -0.02222 -0.03412 1.99846 A27 1.94119 0.00020 -0.00255 0.00454 0.00199 1.94319 A28 1.90717 0.00072 -0.00869 0.01506 0.00638 1.91355 A29 1.95208 -0.00009 0.00083 0.00229 0.00308 1.95516 A30 1.88858 -0.00083 0.01067 -0.01986 -0.00920 1.87938 A31 1.90442 0.00013 0.01013 -0.00508 0.00502 1.90943 A32 1.86792 -0.00017 -0.01022 0.00215 -0.00815 1.85977 A33 2.15123 0.00129 0.00592 0.00954 0.01394 2.16517 A34 2.13926 0.00130 0.00669 0.01032 0.01558 2.15484 A35 1.96069 -0.00257 -0.01166 -0.01755 -0.02631 1.93438 A36 1.93680 0.00114 0.04303 -0.02330 0.01879 1.95559 A37 2.21781 -0.00166 -0.05017 0.02431 -0.02680 2.19101 A38 2.12778 0.00055 0.00650 0.00275 0.00831 2.13609 A39 2.07826 0.00160 0.00892 0.01489 0.02202 2.10028 A40 2.14259 0.00125 0.00699 0.01106 0.01637 2.15896 A41 2.02741 -0.00267 -0.01148 -0.01783 -0.02711 2.00030 A42 1.95240 -0.00342 0.02763 -0.04867 -0.02105 1.93135 A43 1.68115 0.00102 0.00588 0.01120 0.01635 1.69750 A44 1.81220 -0.00102 -0.00698 -0.00774 -0.01569 1.79651 A45 2.19320 0.00046 0.00513 0.00596 0.01158 2.20478 A46 1.75685 0.00006 -0.00028 0.00045 -0.00073 1.75613 A47 1.76585 0.00009 0.00012 0.00170 0.00109 1.76694 A48 2.11485 0.00065 0.01054 0.01198 0.02312 2.13797 A49 1.84882 -0.00068 -0.00451 -0.00290 -0.00845 1.84037 A50 1.67684 0.00134 0.00938 0.01520 0.02394 1.70078 A51 2.20181 0.00039 0.00486 0.00541 0.01060 2.21240 A52 1.48907 -0.00026 0.00034 -0.00075 -0.00017 1.48890 A53 1.77470 -0.00453 -0.01886 -0.02920 -0.05041 1.72428 A54 1.57691 -0.00438 -0.02669 -0.04199 -0.06653 1.51038 A55 1.46668 0.00075 0.00340 0.00322 0.00677 1.47346 A56 1.76298 -0.00437 -0.01712 -0.02644 -0.04553 1.71745 A57 1.61410 -0.00506 -0.03106 -0.04702 -0.07622 1.53788 A58 1.99427 -0.00173 -0.00823 -0.01209 -0.01983 1.97444 A59 2.16334 0.00204 0.01419 0.02545 0.03983 2.20317 A60 2.08348 -0.00032 -0.00523 -0.01336 -0.01934 2.06414 A61 1.98720 -0.00084 -0.00726 -0.00926 -0.01606 1.97115 A62 2.10620 0.00229 0.01557 0.02524 0.04057 2.14677 A63 2.14941 -0.00150 -0.01050 -0.01883 -0.02980 2.11960 A64 1.48069 -0.00041 -0.00164 -0.00360 -0.00527 1.47541 A65 1.76009 -0.00417 -0.01736 -0.02625 -0.04627 1.71382 A66 1.67360 -0.00522 -0.03230 -0.05097 -0.08168 1.59193 A67 1.46799 0.00002 0.00035 -0.00067 -0.00027 1.46772 A68 1.76441 -0.00423 -0.01758 -0.02665 -0.04676 1.71765 A69 1.65707 -0.00539 -0.03234 -0.05091 -0.08136 1.57571 A70 1.45729 0.00054 0.00056 -0.00268 -0.00192 1.45537 A71 1.76535 -0.00417 -0.01643 -0.02537 -0.04407 1.72128 A72 1.61822 -0.00530 -0.03165 -0.04820 -0.07827 1.53995 A73 1.48637 -0.00089 -0.00549 -0.01003 -0.01517 1.47119 A74 1.78262 -0.00429 -0.01801 -0.02787 -0.04853 1.73409 A75 1.57198 -0.00428 -0.02549 -0.04058 -0.06451 1.50748 A76 2.02605 -0.00108 -0.00708 -0.00914 -0.01567 2.01038 A77 2.18359 0.00141 0.01121 0.01858 0.02940 2.21298 A78 2.03422 -0.00038 -0.00499 -0.01089 -0.01608 2.01814 A79 2.00517 -0.00072 -0.00556 -0.00721 -0.01217 1.99300 A80 2.21574 0.00133 0.01045 0.01779 0.02786 2.24360 A81 2.02491 -0.00063 -0.00526 -0.01123 -0.01674 2.00818 A82 1.97913 -0.00039 -0.00492 -0.00592 -0.01038 1.96875 A83 2.09166 0.00212 0.01555 0.02499 0.04027 2.13193 A84 2.16985 -0.00177 -0.01303 -0.02213 -0.03562 2.13422 A85 1.99011 -0.00168 -0.00847 -0.01174 -0.01962 1.97048 A86 2.17298 0.00196 0.01491 0.02592 0.04092 2.21390 A87 2.07565 -0.00027 -0.00610 -0.01441 -0.02121 2.05443 A88 2.40431 0.00952 0.05174 0.08144 0.13480 2.53911 A89 2.45279 0.00899 0.04735 0.07595 0.12467 2.57747 A90 1.44743 0.00121 0.01163 0.01431 0.02424 1.47167 A91 1.51537 0.00007 0.00047 -0.00061 -0.00260 1.51278 A92 2.38762 0.00942 0.05187 0.08191 0.13567 2.52329 A93 1.43904 0.00128 0.01131 0.01378 0.02326 1.46230 D1 -2.62549 -0.00007 -0.00546 -0.00555 -0.01070 -2.63619 D2 -1.40050 -0.00183 -0.03095 -0.05524 -0.08686 -1.48735 D3 0.60082 -0.00104 -0.02654 -0.04638 -0.07261 0.52822 D4 2.56397 -0.00007 -0.01926 -0.03393 -0.05315 2.51083 D5 1.14952 -0.00121 -0.02251 -0.04297 -0.06547 1.08405 D6 -3.06184 -0.00121 -0.02278 -0.04320 -0.06612 -3.12795 D7 -1.00591 -0.00073 -0.01955 -0.03872 -0.05858 -1.06449 D8 -0.03485 0.00088 0.00676 0.00979 0.01676 -0.01809 D9 2.03698 0.00088 0.00649 0.00957 0.01611 2.05309 D10 -2.19027 0.00136 0.00972 0.01404 0.02365 -2.16663 D11 -2.07506 -0.00025 -0.00181 -0.00315 -0.00487 -2.07993 D12 -0.00323 -0.00024 -0.00208 -0.00337 -0.00551 -0.00874 D13 2.05270 0.00024 0.00115 0.00110 0.00203 2.05472 D14 2.20814 -0.00116 -0.00914 -0.01187 -0.02085 2.18729 D15 -2.00322 -0.00116 -0.00941 -0.01209 -0.02150 -2.02471 D16 0.05271 -0.00068 -0.00618 -0.00762 -0.01396 0.03875 D17 -1.64535 -0.00036 -0.00526 -0.01885 -0.02468 -1.67002 D18 2.38374 -0.00092 -0.01086 -0.02723 -0.03840 2.34534 D19 1.15623 -0.00002 -0.00114 -0.00206 -0.00362 1.15261 D20 -1.09786 -0.00058 -0.00674 -0.01044 -0.01735 -1.11522 D21 2.89154 0.00006 0.00189 0.00216 0.00391 2.89545 D22 0.63744 -0.00049 -0.00370 -0.00622 -0.00982 0.62763 D23 -0.48461 -0.00033 -0.01013 -0.00742 -0.01672 -0.50133 D24 -2.73870 -0.00088 -0.01572 -0.01580 -0.03045 -2.76915 D25 -2.08188 0.00110 0.01569 0.02605 0.04118 -2.04069 D26 2.01905 0.00034 0.00434 0.01227 0.01594 2.03499 D27 1.08991 0.00074 0.00807 0.01062 0.01887 1.10878 D28 -1.09236 -0.00002 -0.00328 -0.00316 -0.00637 -1.09872 D29 -0.60186 -0.00012 -0.00128 -0.00018 -0.00148 -0.60334 D30 -2.78412 -0.00088 -0.01263 -0.01396 -0.02672 -2.81084 D31 2.74092 0.00064 0.01212 0.01237 0.02446 2.76539 D32 0.55866 -0.00012 0.00078 -0.00141 -0.00078 0.55788 D33 -2.36588 0.00050 0.00454 0.01406 0.01846 -2.34741 D34 1.64238 -0.00029 -0.00348 0.00211 -0.00131 1.64108 D35 1.09569 0.00038 0.00591 0.00899 0.01488 1.11056 D36 -1.17924 -0.00041 -0.00210 -0.00296 -0.00490 -1.18413 D37 2.75150 0.00113 0.01733 0.01833 0.03482 2.78632 D38 0.47658 0.00033 0.00931 0.00638 0.01505 0.49163 D39 -0.62075 0.00076 0.00563 0.00935 0.01518 -0.60557 D40 -2.89567 -0.00003 -0.00239 -0.00260 -0.00459 -2.90027 D41 -3.13988 -0.00021 0.00016 -0.00733 -0.00698 3.13632 D42 -0.99938 0.00057 0.00988 -0.00070 0.00907 -0.99031 D43 1.02146 -0.00045 -0.01145 0.00114 -0.01040 1.01106 D44 1.42892 -0.00023 0.00081 0.00130 0.00266 1.43159 D45 -1.40446 0.00007 -0.00479 -0.01045 -0.01584 -1.42030 D46 -0.48583 0.00031 0.01364 0.02203 0.03628 -0.44955 D47 2.96397 0.00061 0.00804 0.01028 0.01777 2.98175 D48 -2.84308 -0.00142 -0.01996 -0.02969 -0.04950 -2.89258 D49 0.60672 -0.00113 -0.02556 -0.04144 -0.06801 0.53872 D50 1.42155 0.00018 0.00368 0.00763 0.01186 1.43341 D51 -1.43017 0.00051 0.00139 0.00015 0.00116 -1.42902 D52 -2.91861 -0.00093 -0.01328 -0.01799 -0.03091 -2.94951 D53 0.51285 -0.00060 -0.01557 -0.02547 -0.04161 0.47124 D54 -0.52958 0.00055 0.01853 0.03073 0.04997 -0.47961 D55 2.90188 0.00088 0.01624 0.02325 0.03926 2.94115 D56 1.40386 -0.00016 0.00658 0.01511 0.02242 1.42628 D57 -1.44589 -0.00045 -0.00890 -0.01509 -0.02475 -1.47064 D58 -0.59988 0.00135 0.02767 0.04634 0.07526 -0.52462 D59 2.83355 0.00106 0.01219 0.01613 0.02810 2.86164 D60 -2.96532 -0.00026 -0.00424 -0.00304 -0.00681 -2.97213 D61 0.46811 -0.00055 -0.01972 -0.03324 -0.05397 0.41413 D62 -3.11062 0.00054 0.00791 0.01453 0.02247 -3.08816 D63 -1.02673 0.00010 0.01396 0.00242 0.01640 -1.01033 D64 1.03827 0.00030 -0.00392 0.01619 0.01230 1.05057 D65 1.07318 0.00127 0.03452 0.01059 0.04623 1.11940 D66 -3.12612 0.00083 0.04057 -0.00152 0.04016 -3.08596 D67 -1.06111 0.00102 0.02268 0.01225 0.03606 -1.02506 D68 -1.03175 -0.00075 -0.02399 0.00608 -0.01906 -1.05081 D69 1.05214 -0.00119 -0.01794 -0.00604 -0.02513 1.02701 D70 3.11714 -0.00100 -0.03582 0.00773 -0.02923 3.08791 D71 -1.04004 0.00026 -0.00643 -0.01041 -0.01786 -1.05791 D72 0.52008 -0.00390 -0.03223 -0.05114 -0.08126 0.43882 D73 1.80094 0.00076 0.00284 0.00691 0.00830 1.80924 D74 -2.92213 -0.00340 -0.02296 -0.03381 -0.05509 -2.97722 D75 1.03246 -0.00059 0.00505 0.01013 0.01599 1.04844 D76 -0.56236 0.00401 0.03454 0.05500 0.08787 -0.47448 D77 -1.81833 -0.00107 -0.00391 -0.00649 -0.00923 -1.82756 D78 2.87005 0.00353 0.02558 0.03838 0.06265 2.93270 D79 -2.67348 0.00026 -0.03015 0.03862 0.00836 -2.66512 D80 0.51057 -0.00061 -0.00496 -0.06225 -0.06713 0.44344 D81 1.51477 -0.00021 -0.02475 0.03001 0.00519 1.51996 D82 -1.58437 -0.00109 0.00044 -0.07086 -0.07030 -1.65467 D83 -0.51184 0.00037 -0.02375 0.04105 0.01719 -0.49465 D84 2.67221 -0.00050 0.00143 -0.05982 -0.05830 2.61391 D85 -1.05862 0.00070 -0.00380 -0.00671 -0.01143 -1.07005 D86 0.59990 -0.00439 -0.03595 -0.05746 -0.09149 0.50841 D87 1.81952 0.00091 0.00076 0.00378 0.00352 1.82304 D88 -2.80515 -0.00418 -0.03138 -0.04697 -0.07654 -2.88168 D89 1.07713 -0.00077 0.00337 0.00635 0.01051 1.08764 D90 -0.56176 0.00437 0.03492 0.05615 0.08891 -0.47285 D91 -1.80309 -0.00098 -0.00105 -0.00396 -0.00411 -1.80720 D92 2.84120 0.00415 0.03050 0.04584 0.07429 2.91550 D93 3.01264 0.00311 0.18895 0.00455 0.19321 -3.07734 D94 -0.16886 0.00387 0.16465 0.10002 0.26495 0.09609 D95 -1.04527 0.00063 -0.00691 -0.01545 -0.02338 -1.06865 D96 0.55170 -0.00424 -0.03755 -0.06261 -0.09856 0.45314 D97 1.82339 0.00150 0.01055 0.01714 0.02604 1.84942 D98 -2.86283 -0.00338 -0.02009 -0.03002 -0.04914 -2.91197 D99 1.04946 -0.00007 0.01165 0.01964 0.03256 1.08201 D100 -0.50436 0.00415 0.03762 0.06101 0.09658 -0.40778 D101 -1.80818 -0.00099 -0.00669 -0.01467 -0.01937 -1.82755 D102 2.92119 0.00322 0.01927 0.02669 0.04465 2.96584 D103 -1.76256 0.00023 0.00399 0.00545 0.01012 -1.75244 D104 1.06820 0.00010 0.00527 0.00240 0.00781 1.07601 D105 0.19322 -0.00007 0.00183 0.00703 0.00812 0.20133 D106 3.02398 -0.00021 0.00311 0.00398 0.00580 3.02979 D107 1.67267 0.00100 0.00345 0.00680 0.00909 1.68176 D108 -1.17670 0.00149 0.01330 0.02054 0.03353 -1.14317 D109 -0.21991 0.00028 -0.00109 -0.00456 -0.00517 -0.22508 D110 -3.06927 0.00077 0.00876 0.00919 0.01926 -3.05001 D111 -1.64365 -0.00115 -0.00625 -0.00876 -0.01443 -1.65808 D112 1.18883 -0.00147 -0.01069 -0.01665 -0.02706 1.16176 D113 0.27871 -0.00072 -0.00189 -0.00126 -0.00360 0.27511 D114 3.11120 -0.00104 -0.00633 -0.00915 -0.01624 3.09496 D115 1.64910 0.00121 0.00651 0.00908 0.01498 1.66408 D116 -1.18838 0.00144 0.00923 0.01418 0.02303 -1.16535 D117 -0.26850 0.00080 0.00230 0.00217 0.00494 -0.26356 D118 -3.10598 0.00103 0.00503 0.00726 0.01299 -3.09299 D119 -1.66745 -0.00137 -0.00558 -0.00978 -0.01446 -1.68191 D120 1.17815 -0.00186 -0.01633 -0.02447 -0.04075 1.13740 D121 0.25545 0.00008 0.00598 0.01150 0.01704 0.27249 D122 3.10105 -0.00041 -0.00477 -0.00319 -0.00924 3.09181 D123 1.77610 0.00016 -0.00128 -0.00112 -0.00274 1.77335 D124 -1.04463 0.00024 -0.00091 0.00310 0.00231 -1.04231 D125 -0.22772 -0.00026 -0.00545 -0.01274 -0.01745 -0.24517 D126 -3.04844 -0.00018 -0.00508 -0.00852 -0.01239 -3.06084 D127 -0.42347 -0.00177 -0.00706 -0.00979 -0.01611 -0.43958 D128 2.41768 -0.00155 -0.01238 -0.01550 -0.02677 2.39091 D129 -2.19835 0.00240 0.00974 0.01604 0.02865 -2.16970 D130 0.64280 0.00263 0.00442 0.01034 0.01799 0.66079 D131 -0.85178 0.00140 0.02266 0.03962 0.06174 -0.79004 D132 0.63682 0.00027 0.01717 0.03048 0.05152 0.68834 D133 0.46391 0.00131 0.00550 0.00588 0.01091 0.47482 D134 -2.38226 0.00097 0.00049 0.00127 0.00150 -2.38077 D135 2.22352 -0.00257 -0.00860 -0.01602 -0.02722 2.19630 D136 -0.62265 -0.00291 -0.01362 -0.02063 -0.03663 -0.65929 D137 0.84933 -0.00110 -0.01803 -0.03355 -0.05071 0.79862 D138 -0.62377 -0.00079 -0.01461 -0.02719 -0.04507 -0.66884 D139 -1.40837 0.00253 0.01764 0.03272 0.04970 -1.35866 D140 1.40753 0.00218 0.01871 0.03022 0.04793 1.45546 D141 1.34512 -0.00182 -0.01586 -0.02704 -0.04293 1.30219 D142 -1.47634 -0.00149 -0.00619 -0.01461 -0.02026 -1.49659 D143 -0.44522 -0.00166 -0.00845 -0.01126 -0.01873 -0.46395 D144 2.42684 -0.00150 -0.00800 -0.01053 -0.01755 2.40928 D145 -2.19762 0.00219 0.00705 0.01180 0.02121 -2.17642 D146 0.67443 0.00235 0.00750 0.01253 0.02238 0.69682 D147 -0.88624 0.00172 0.02243 0.03891 0.06066 -0.82557 D148 0.61215 -0.00003 0.01262 0.02347 0.03973 0.65189 D149 0.43254 0.00142 0.00707 0.00899 0.01496 0.44750 D150 -2.42713 0.00137 0.00814 0.01079 0.01773 -2.40940 D151 2.18963 -0.00237 -0.00790 -0.01340 -0.02421 2.16542 D152 -0.67004 -0.00242 -0.00683 -0.01160 -0.02144 -0.69148 D153 0.86921 -0.00154 -0.02370 -0.04137 -0.06453 0.80468 D154 -0.61346 -0.00025 -0.01613 -0.02921 -0.04919 -0.66265 D155 -0.45215 -0.00080 -0.00180 0.00024 -0.00095 -0.45310 D156 2.38794 -0.00041 0.00208 0.00431 0.00693 2.39487 D157 -2.21349 0.00282 0.01145 0.02070 0.03439 -2.17909 D158 0.62660 0.00321 0.01533 0.02477 0.04228 0.66888 D159 -0.84428 0.00117 0.01970 0.03755 0.05643 -0.78785 D160 0.62010 0.00059 0.01321 0.02483 0.04133 0.66143 D161 0.40880 0.00135 0.00283 0.00324 0.00536 0.41416 D162 -2.42143 0.00109 0.00863 0.00926 0.01676 -2.40467 D163 2.19208 -0.00257 -0.01318 -0.02106 -0.03625 2.15583 D164 -0.63815 -0.00283 -0.00738 -0.01504 -0.02485 -0.66300 D165 0.84530 -0.00166 -0.02374 -0.04162 -0.06465 0.78065 D166 -0.63939 0.00011 -0.01245 -0.02309 -0.03910 -0.67849 D167 -1.41560 0.00268 0.01804 0.03074 0.04841 -1.36719 D168 1.41559 0.00225 0.01327 0.02313 0.03583 1.45142 D169 1.42925 -0.00255 -0.01746 -0.02951 -0.04652 1.38274 D170 -1.40526 -0.00231 -0.01470 -0.02504 -0.03918 -1.44444 D171 -1.32737 0.00199 0.01796 0.02996 0.04801 -1.27935 D172 1.48410 0.00179 0.00816 0.01776 0.02551 1.50961 D173 1.39932 -0.00283 -0.02064 -0.03687 -0.05699 1.34233 D174 -1.40689 -0.00254 -0.02011 -0.03340 -0.05272 -1.45961 Item Value Threshold Converged? Maximum Force 0.014477 0.000450 NO RMS Force 0.002359 0.000300 NO Maximum Displacement 0.515036 0.001800 NO RMS Displacement 0.086113 0.001200 NO Predicted change in Energy=-1.532000D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.268918 0.314011 -0.906957 2 16 0 -4.208198 -0.237930 -3.717345 3 52 0 -3.798753 -0.060935 2.318990 4 6 0 -4.173060 1.183297 -4.955492 5 48 0 -0.868622 -0.112592 2.519039 6 6 0 -4.136412 0.619414 -6.368165 7 48 0 -5.066667 2.381357 3.326840 8 6 0 -4.031332 1.729353 -7.405148 9 48 0 -5.274953 -2.531268 2.923462 10 8 0 -4.591026 1.355122 -8.635375 11 52 0 -1.304799 0.412862 -1.540969 12 8 0 -3.546660 2.859504 -7.209053 13 52 0 -5.729453 2.924522 -0.756326 14 52 0 -6.065012 -2.182279 -1.017146 15 1 0 -5.043095 1.791972 -4.746474 16 52 0 0.759322 2.274207 2.567602 17 1 0 -3.285827 1.758209 -4.700744 18 52 0 0.586673 -2.543137 1.967073 19 1 0 -3.266828 -0.022876 -6.482735 20 48 0 -0.676774 -2.323194 -0.788205 21 1 0 -5.000994 0.008273 -6.582950 22 48 0 -0.421014 2.835116 -0.161841 23 1 0 -4.461628 2.055865 -9.299029 24 52 0 -7.897541 2.672506 3.743114 25 52 0 -3.750980 4.949674 3.386025 26 52 0 -4.069897 -5.109340 2.428055 27 52 0 -8.112860 -2.612609 3.458217 28 48 0 -3.668915 4.625004 0.356370 29 48 0 -8.096326 2.162704 0.737616 30 48 0 -8.368765 -1.551368 0.635979 31 48 0 -4.020216 -4.139418 -0.455362 32 48 0 -1.132282 4.059790 3.566026 33 48 0 -1.403296 -4.368435 2.632909 34 52 0 -1.277054 5.384186 -0.877145 35 52 0 -1.715325 -4.624185 -1.946549 36 48 0 -8.491881 0.017035 4.292476 37 52 0 -10.171630 0.466586 -0.038782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.864718 0.000000 3 Te 3.281520 6.052794 0.000000 4 C 4.141918 1.885240 7.389609 0.000000 5 Cd 4.845765 7.075376 2.937406 8.274494 0.000000 6 C 5.471345 2.786941 8.720295 1.521496 9.497192 7 Cd 4.778635 7.564269 2.930556 8.416110 4.949334 8 C 6.654782 4.183465 9.890303 2.513778 10.577569 9 Cd 4.876456 7.106172 2.940594 8.780095 5.042747 10 O 7.804878 5.183763 11.073890 3.707527 11.850376 11 Te 3.032778 3.686444 4.619911 4.525424 4.117039 12 O 6.835028 4.714208 9.968758 2.877600 10.518603 13 Te 2.995100 4.591618 4.700865 4.804916 6.601496 14 Te 3.077265 3.810423 4.556954 5.515175 6.617452 15 H 4.186361 2.424184 7.409618 1.082190 8.593094 16 Te 6.418576 8.395692 5.127451 9.061756 2.889528 17 H 4.176721 2.408820 7.269735 1.087475 7.840156 18 Te 6.324563 7.785715 5.051449 9.190390 2.886192 19 H 5.675119 2.929131 8.817866 2.146760 9.316188 20 Cd 4.457852 5.039755 4.951690 6.471922 3.982641 21 H 5.731170 2.983427 8.983024 2.171353 9.996865 22 Cd 4.660208 6.035560 5.094189 6.307571 4.009545 23 H 8.573101 6.039944 11.827875 4.439703 12.541077 24 Te 6.352367 8.817048 5.128342 9.578896 7.659036 25 Te 6.339347 8.807846 5.123188 9.162132 5.889498 26 Te 6.369823 7.843194 5.056857 9.701788 5.934975 27 Te 6.511201 8.507301 5.140077 10.036006 7.720824 28 Cd 4.532181 6.366641 5.082004 6.349441 5.913002 29 Cd 4.557559 6.381792 5.090623 6.983032 7.783967 30 Cd 4.761201 6.163349 5.093027 7.506456 7.865630 31 Cd 4.483171 5.088957 4.937621 6.971788 5.915651 32 Cd 6.623966 8.998842 5.064143 9.494042 4.309811 33 Cd 6.532055 8.078011 4.938757 9.801895 4.290809 34 Te 5.887174 6.947412 6.798794 6.532017 6.474215 35 Te 5.655737 5.346901 6.584736 6.987205 6.404127 36 Cd 6.704902 9.086924 5.091775 10.273135 7.827896 37 Te 5.968167 7.042066 6.815492 7.789130 9.665601 6 7 8 9 10 6 C 0.000000 7 Cd 9.897622 0.000000 8 C 1.522610 10.801508 0.000000 9 Cd 9.877115 4.933557 11.241871 0.000000 10 O 2.426558 12.015572 1.402414 12.213865 0.000000 11 Te 5.600225 6.459271 6.599676 6.660418 7.875135 12 O 2.464326 10.655707 1.245231 11.606691 2.321263 13 Te 6.272482 4.172117 6.965549 6.596443 8.114089 14 Te 6.340535 6.379159 7.761655 4.034151 8.527793 15 H 2.197008 8.094834 2.845370 8.807502 3.939385 16 Te 10.322523 5.876230 11.077137 7.722156 12.449002 17 H 2.191036 8.246321 2.805425 8.971329 4.165014 18 Te 10.088877 7.619703 11.287988 5.939148 12.426459 19 H 1.087125 10.259021 2.122645 9.939876 2.878583 20 Cd 7.194719 7.637903 8.453409 5.912953 9.509440 21 H 1.080338 10.190181 2.139713 9.843586 2.488880 22 Cd 7.565181 5.827426 8.168390 7.866251 9.559297 23 H 3.280110 12.644547 1.969404 13.080236 0.973766 24 Te 10.981768 2.876090 11.837265 5.884647 12.880044 25 Te 10.679135 2.886311 11.264922 7.648592 12.575395 26 Te 10.497454 7.609987 11.977525 2.888606 12.824209 27 Te 11.082233 5.851175 12.390488 2.888996 13.206103 28 Cd 7.841089 3.976349 8.292002 7.770557 9.612175 29 Cd 8.279782 3.991330 9.111343 5.896732 10.039536 30 Cd 8.466590 5.797491 9.707532 3.970448 10.424826 31 Cd 7.590865 7.610559 9.096270 3.946765 9.870583 32 Cd 10.933853 4.284126 11.584563 7.811316 12.967357 33 Cd 10.647436 7.711130 12.035455 4.295268 13.034376 34 Te 7.812188 6.407156 7.972369 9.647913 9.349113 35 Te 7.273766 9.387105 8.690663 6.385002 9.421367 36 Cd 11.531793 4.272535 12.635780 4.326278 13.569690 37 Te 8.746902 6.407371 9.672703 6.460609 10.287568 11 12 13 14 15 11 Te 0.000000 12 O 6.568042 0.000000 13 Te 5.147977 6.812232 0.000000 14 Te 5.446905 8.372657 5.124456 0.000000 15 H 5.113909 3.072985 4.204169 5.544987 0.000000 16 Te 4.960399 10.698927 7.319536 8.904056 9.348599 17 H 3.964671 2.751817 4.784352 6.067966 1.758187 18 Te 4.962051 11.422533 8.786675 7.299363 9.775437 19 H 5.334836 2.985625 6.895175 6.508880 3.076264 20 Cd 2.906384 8.736354 7.284854 5.394940 7.187993 21 H 6.264753 3.261382 6.556273 6.075264 2.560469 22 Cd 2.924104 7.709310 5.342372 7.600034 6.593228 23 H 8.535369 2.418884 8.679846 9.440460 4.597118 24 Te 8.745957 11.786225 5.000908 7.041816 8.999795 25 Te 7.130339 10.801215 5.017437 8.695252 8.819195 26 Te 7.341228 12.515994 8.799850 4.941415 10.002455 27 Te 8.971902 12.829063 7.355462 4.940418 9.805139 28 Cd 5.189517 7.769657 2.894054 7.346219 5.996121 29 Cd 7.374194 9.183384 2.900745 5.107279 6.287679 30 Cd 7.648328 10.210437 5.379412 2.904849 7.156033 31 Cd 5.410664 9.737634 7.274017 2.885686 7.391977 32 Cd 6.277838 11.107306 6.411361 9.181542 9.462300 33 Cd 6.347579 12.397634 9.131800 6.311400 10.278816 34 Te 5.015526 7.184580 5.088065 8.955197 6.485274 35 Te 5.069997 9.330237 8.632081 5.074098 7.751174 36 Cd 9.264983 12.838225 6.447860 6.238490 9.836013 37 Te 8.993339 10.051322 5.127305 4.983773 7.086670 16 17 18 19 20 16 Te 0.000000 17 H 8.334167 0.000000 18 Te 4.857700 8.829361 0.000000 19 H 10.168336 2.519547 9.622912 0.000000 20 Cd 5.870256 6.226794 3.039117 6.665396 0.000000 21 H 11.047548 3.089785 10.527802 1.737339 7.596952 22 Cd 3.026164 5.474352 5.871398 7.498031 5.202490 23 H 12.966222 4.755558 13.174263 3.698679 10.292492 24 Te 8.745384 9.664501 10.116281 11.544547 9.880756 25 Te 5.307614 8.706185 8.773305 11.061333 8.931380 26 Te 8.823695 9.929641 5.336811 10.291706 5.442447 27 Te 10.168077 10.439010 8.826676 11.358401 8.568036 28 Cd 5.479515 5.825777 8.490386 8.278757 7.651171 29 Cd 9.043439 7.271883 9.952436 8.957359 8.803474 30 Cd 10.084055 8.078996 9.107979 8.890565 7.860709 31 Cd 8.550841 7.303739 5.444238 7.337761 3.819432 32 Cd 2.786274 8.847289 7.007860 11.054503 7.740110 33 Cd 6.986120 9.739721 2.781192 10.268962 4.051527 34 Te 5.068045 5.639397 8.625863 8.038542 7.731233 35 Te 8.607511 7.126501 4.994636 6.645011 2.777572 36 Cd 9.677540 10.536256 9.715046 11.975306 9.610718 37 Te 11.381847 8.415252 11.350021 9.457293 9.924555 21 22 23 24 25 21 H 0.000000 22 Cd 8.378419 0.000000 23 H 3.443927 10.021078 0.000000 24 Te 11.050599 8.436443 13.501231 0.000000 25 Te 11.196448 5.305411 13.030340 4.744151 0.000000 26 Te 10.404572 9.117911 13.748386 8.771395 10.109559 27 Te 10.834102 10.096882 14.066750 5.297166 8.730369 28 Cd 8.440546 3.744477 10.022754 5.758781 3.048107 29 Cd 8.234886 7.757034 10.675050 3.054903 5.802009 30 Cd 8.117099 9.112876 11.268640 5.264737 8.435061 31 Cd 7.464088 7.853951 10.806795 8.891747 9.871187 32 Cd 11.592388 3.987822 13.439119 6.908303 2.771620 33 Cd 10.818089 7.788880 13.892306 9.642750 9.638774 34 Te 8.678963 2.782485 9.599342 8.516505 4.948104 35 Te 7.331541 7.778277 10.306512 11.128062 11.146255 36 Cd 11.421964 9.639576 14.322318 2.776070 6.901357 37 Te 8.352944 10.034919 10.994640 4.933589 8.547054 26 27 28 29 30 26 Te 0.000000 27 Te 4.862145 0.000000 28 Cd 9.960428 9.041745 0.000000 29 Cd 8.482472 5.495958 5.080378 0.000000 30 Cd 5.860970 3.026011 7.766231 3.725438 0.000000 31 Cd 3.042582 5.864893 8.808940 7.599645 5.176766 32 Cd 9.695231 9.657174 4.129875 7.752210 9.614414 33 Cd 2.775188 6.984433 9.549744 9.541727 7.774404 34 Te 11.350702 11.378592 2.796233 7.712839 10.034134 35 Te 4.991648 8.613152 9.729720 9.694523 7.770451 36 Cd 7.022089 2.784722 7.745147 4.171018 3.980580 37 Te 8.625972 5.094014 7.728770 2.790429 2.788865 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.578034 0.000000 33 Cd 4.054397 8.484052 0.000000 34 Te 9.919773 4.638616 10.365811 0.000000 35 Te 2.787681 10.302419 4.597195 10.074879 0.000000 36 Cd 7.733942 8.428244 8.499091 10.372321 10.314459 37 Te 7.696019 10.373793 10.363351 10.197997 10.053090 36 37 36 Cd 0.000000 37 Te 4.667275 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.155778 0.058374 1.865680 2 16 0 0.388339 1.029214 4.550823 3 52 0 -0.144615 0.072247 -1.402032 4 6 0 1.315823 0.015410 5.841599 5 48 0 2.305975 1.454243 -2.246454 6 6 0 1.297215 0.755039 7.171093 7 48 0 -0.191852 -2.807705 -1.942220 8 6 0 2.099268 0.011128 8.230171 9 48 0 -2.719260 1.427741 -1.827396 10 8 0 1.634063 0.277147 9.526159 11 52 0 2.843502 1.462996 1.835335 12 8 0 3.037947 -0.776036 8.006891 13 52 0 0.164128 -2.916478 2.213259 14 52 0 -2.590556 1.404597 2.204635 15 1 0 0.836580 -0.954457 5.870215 16 52 0 4.864482 0.134637 -2.495560 17 1 0 2.316824 -0.110990 5.435861 18 52 0 2.446091 4.336488 -2.190465 19 1 0 1.744371 1.738325 7.048451 20 48 0 1.915620 4.008736 0.783995 21 1 0 0.291375 0.916909 7.530558 22 48 0 4.568543 -0.454622 0.457889 23 1 0 2.195845 -0.161546 10.189611 24 52 0 -2.538878 -4.452839 -1.703683 25 52 0 2.186856 -4.432710 -2.120824 26 52 0 -2.874929 4.311775 -1.780968 27 52 0 -5.274388 0.083283 -1.727147 28 48 0 2.584613 -3.613131 0.787961 29 48 0 -2.476377 -3.607785 1.231349 30 48 0 -4.518262 -0.492942 1.145653 31 48 0 -1.892264 3.967826 1.077944 32 48 0 3.962200 -2.465074 -2.932266 33 48 0 -0.261238 4.881456 -2.519717 34 52 0 5.203346 -2.950764 1.510754 35 52 0 0.082196 5.712294 1.988716 36 48 0 -4.440783 -2.515131 -2.282140 37 52 0 -4.961420 -2.977244 2.332927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0107631 0.0105197 0.0081794 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3368.5006390733 Hartrees. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. Warning! Te atom 25 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13167 LenP2D= 32697. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.37281521 A.U. after 17 cycles Convg = 0.6682D-08 -V/T = 2.2144 = 0.0000 = 0.0000 = 0.5000 = 0.7530 S= 0.5015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7530, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13167 LenP2D= 32697. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.004445041 0.000658604 -0.003318216 2 16 0.002670757 -0.004756579 0.003858200 3 52 0.001284041 0.000616977 0.008026414 4 6 0.001721277 -0.006656899 0.009765728 5 48 -0.001874782 -0.000153370 -0.001707511 6 6 0.003100678 0.011425170 -0.008460191 7 48 0.000753807 -0.000901202 -0.001901232 8 6 -0.004788851 0.004989435 0.000783715 9 48 0.000369451 0.001075560 -0.003226080 10 8 0.005791011 -0.005871062 0.015000066 11 52 -0.000820071 -0.001966558 0.001218907 12 8 -0.002170328 -0.008391326 -0.005409413 13 52 0.000490697 -0.000424866 0.002046202 14 52 0.002446851 0.000736823 0.002587426 15 1 -0.006048717 0.006206111 -0.001640413 16 52 0.002919793 -0.000519904 0.003365803 17 1 0.003384122 0.004542582 -0.002588928 18 52 0.003333874 0.000168750 0.003605892 19 1 0.006274472 -0.004683361 -0.001356635 20 48 -0.001132020 0.001405008 -0.001962658 21 1 -0.008132218 -0.004339978 -0.002303228 22 48 -0.001435021 -0.000619993 -0.002769058 23 1 0.000434251 0.008207389 -0.007215129 24 52 -0.000468388 0.002486580 0.004961081 25 52 -0.001298008 0.001928702 0.004785986 26 52 -0.000974893 -0.002786091 0.004611716 27 52 -0.001086509 -0.002241035 0.004596221 28 48 -0.000224440 -0.001038871 -0.002543891 29 48 0.000895895 -0.000621100 -0.002497863 30 48 0.001461764 0.000310174 -0.003424438 31 48 -0.001212933 0.001789125 -0.002168312 32 48 -0.002395092 -0.002346865 -0.007150033 33 48 -0.002654729 0.003622071 -0.006148057 34 52 0.001158002 0.001128423 0.002343044 35 52 0.001574033 -0.002860758 0.001327722 36 48 0.002378279 0.000124942 -0.007695594 37 52 -0.001281017 -0.000242610 0.002602757 ------------------------------------------------------------------- Cartesian Forces: Max 0.015000066 RMS 0.004037923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010880756 RMS 0.002121524 Search for a local minimum. Step number 6 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.80D-02 DEPred=-1.53D-02 R= 1.18D+00 SS= 1.41D+00 RLast= 7.87D-01 DXNew= 1.4270D+00 2.3598D+00 Trust test= 1.18D+00 RLast= 7.87D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.00499 0.00635 Eigenvalues --- 0.00890 0.00976 0.00993 0.01051 0.01315 Eigenvalues --- 0.01347 0.01437 0.01568 0.01746 0.01992 Eigenvalues --- 0.02072 0.02535 0.02615 0.02869 0.02925 Eigenvalues --- 0.03160 0.03360 0.03471 0.03517 0.04003 Eigenvalues --- 0.04816 0.04901 0.04917 0.05153 0.05242 Eigenvalues --- 0.05321 0.05545 0.05648 0.05816 0.06458 Eigenvalues --- 0.06479 0.06571 0.06697 0.06781 0.06823 Eigenvalues --- 0.06867 0.06990 0.07102 0.07104 0.07164 Eigenvalues --- 0.07173 0.07201 0.07328 0.07487 0.07597 Eigenvalues --- 0.07631 0.07662 0.07721 0.07772 0.07893 Eigenvalues --- 0.07936 0.08028 0.08200 0.08369 0.08421 Eigenvalues --- 0.08498 0.08545 0.08917 0.09104 0.09189 Eigenvalues --- 0.09290 0.09583 0.09851 0.10173 0.10406 Eigenvalues --- 0.10665 0.11703 0.11900 0.11958 0.12146 Eigenvalues --- 0.12295 0.12688 0.12882 0.13138 0.13613 Eigenvalues --- 0.13662 0.14959 0.15076 0.16067 0.16198 Eigenvalues --- 0.16384 0.16887 0.17052 0.17747 0.18003 Eigenvalues --- 0.21905 0.21996 0.22704 0.25077 0.25894 Eigenvalues --- 0.27383 0.29088 0.29856 0.37224 0.37230 Eigenvalues --- 0.37234 0.39190 0.49046 0.57491 0.84541 RFO step: Lambda=-1.22669762D-02 EMin= 2.33130509D-03 Quartic linear search produced a step of 0.50654. Iteration 1 RMS(Cart)= 0.08673462 RMS(Int)= 0.00509489 Iteration 2 RMS(Cart)= 0.00650904 RMS(Int)= 0.00202184 Iteration 3 RMS(Cart)= 0.00007537 RMS(Int)= 0.00202105 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00202105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.41353 -0.00050 0.02242 0.03393 0.05634 5.46987 R2 6.20117 0.00182 0.07666 0.07317 0.15034 6.35152 R3 5.73112 -0.00039 -0.01016 -0.00919 -0.01978 5.71134 R4 5.65992 -0.00011 0.01201 -0.00420 0.00802 5.66794 R5 5.81519 -0.00059 -0.01903 -0.01605 -0.03559 5.77960 R6 3.56259 0.00633 -0.05342 0.02624 -0.02718 3.53541 R7 5.55089 -0.00061 -0.00583 -0.00515 -0.01166 5.53924 R8 5.53795 -0.00062 -0.00792 -0.00743 -0.01635 5.52160 R9 5.55692 -0.00054 -0.00739 -0.00181 -0.01023 5.54669 R10 2.87521 0.00784 -0.02400 0.02401 0.00002 2.87523 R11 2.04504 0.00803 -0.02041 0.01979 -0.00061 2.04443 R12 2.05503 0.00456 -0.01179 0.01160 -0.00019 2.05484 R13 5.46042 -0.00089 0.00596 -0.00203 0.00459 5.46501 R14 5.45411 -0.00079 0.00687 -0.00154 0.00603 5.46014 R15 2.87732 -0.00298 0.00251 0.00253 0.00505 2.88236 R16 2.05437 0.00793 -0.01996 0.02040 0.00044 2.05481 R17 2.04154 0.00942 -0.01970 0.02232 0.00262 2.04416 R18 5.43502 -0.00080 0.01132 0.00297 0.01495 5.44997 R19 5.45434 -0.00078 0.01449 0.00418 0.01943 5.47377 R20 2.65018 -0.00994 0.00763 -0.00723 0.00040 2.65058 R21 2.35315 -0.00931 0.00665 -0.00637 0.00028 2.35343 R22 5.45867 -0.00071 0.00838 0.00011 0.00913 5.46780 R23 5.45941 -0.00070 0.00356 -0.00168 0.00245 5.46186 R24 1.84015 0.01088 -0.02002 0.01981 -0.00021 1.83994 R25 5.49227 -0.00029 0.00175 -0.00107 0.00010 5.49237 R26 5.52576 -0.00026 0.01843 0.00100 0.01861 5.54437 R27 5.46897 -0.00062 -0.01566 -0.01227 -0.02882 5.44015 R28 5.48161 -0.00053 -0.01529 -0.01145 -0.02749 5.45412 R29 5.48937 -0.00076 0.01858 -0.00295 0.01489 5.50426 R30 5.45316 -0.00068 -0.00959 -0.00835 -0.01867 5.43449 R31 5.71862 0.00086 0.05078 0.02765 0.07768 5.79630 R32 5.26530 -0.00118 -0.00532 -0.00663 -0.00921 5.25609 R33 5.74310 0.00090 0.05104 0.03095 0.08145 5.82455 R34 5.25569 -0.00062 -0.00692 -0.00473 -0.00917 5.24652 R35 5.24885 0.00070 -0.02897 0.00789 -0.02218 5.22667 R36 5.25813 0.00043 -0.01864 0.00094 -0.01937 5.23877 R37 5.77293 0.00111 0.05402 0.03493 0.08820 5.86113 R38 5.24601 -0.00117 -0.00956 -0.00735 -0.01411 5.23190 R39 5.76009 0.00106 0.05245 0.03327 0.08522 5.84531 R40 5.23760 -0.00101 -0.01109 -0.00619 -0.01449 5.22311 R41 5.74965 0.00106 0.05345 0.03381 0.08673 5.83638 R42 5.24434 -0.00071 -0.00961 -0.00637 -0.01351 5.23084 R43 5.71833 0.00100 0.05266 0.03064 0.08269 5.80102 R44 5.26236 -0.00131 -0.00620 -0.00707 -0.01051 5.25185 R45 5.28412 0.00032 -0.01965 0.00262 -0.01860 5.26552 R46 5.27315 0.00025 -0.02042 0.00296 -0.01873 5.25442 R47 5.27019 0.00046 -0.01726 0.00009 -0.01873 5.25146 R48 5.26795 0.00079 -0.02592 0.00686 -0.02025 5.24770 A1 2.79158 0.00030 0.00599 0.01053 0.01518 2.80676 A2 1.34947 -0.00094 -0.01901 -0.01954 -0.03695 1.31252 A3 1.80041 0.00003 -0.00372 -0.00877 -0.01224 1.78817 A4 1.39077 0.00055 0.00769 0.01797 0.02459 1.41537 A5 1.64006 0.00051 0.00824 0.00607 0.01460 1.65465 A6 1.69110 -0.00032 -0.00169 -0.00139 -0.00335 1.68775 A7 1.59694 -0.00029 0.00212 -0.00152 0.00048 1.59742 A8 2.04734 0.00076 0.00962 0.01053 0.02028 2.06762 A9 2.20112 -0.00139 -0.01979 -0.01916 -0.03917 2.16195 A10 2.00890 0.00064 0.00784 0.00761 0.01542 2.02432 A11 2.09376 -0.00552 -0.02933 -0.01939 -0.04872 2.04504 A12 1.78430 -0.00077 -0.01686 -0.01807 -0.03475 1.74954 A13 1.75267 -0.00001 -0.00931 -0.01112 -0.01981 1.73286 A14 1.79891 -0.00027 -0.01625 -0.01841 -0.03403 1.76488 A15 2.00735 0.00027 0.00832 0.00937 0.01574 2.02309 A16 2.06234 -0.00009 0.01011 0.00920 0.01654 2.07888 A17 1.99569 0.00056 0.01204 0.01374 0.02402 2.01971 A18 1.90799 0.00378 -0.01154 0.02480 0.01343 1.92143 A19 1.85686 0.00088 -0.01310 0.01602 0.00311 1.85997 A20 1.83372 0.00139 -0.01902 0.02273 0.00388 1.83759 A21 1.99012 -0.00314 0.01913 -0.02337 -0.00475 1.98537 A22 1.97554 -0.00341 0.01640 -0.02234 -0.00654 1.96899 A23 1.88949 0.00112 0.00463 -0.01157 -0.00798 1.88152 A24 2.15151 0.00088 0.00948 0.00959 0.01732 2.16882 A25 2.09990 0.00125 0.01084 0.01274 0.02120 2.12110 A26 1.99846 -0.00208 -0.01728 -0.01875 -0.03230 1.96616 A27 1.94319 0.00185 0.00101 0.01068 0.01167 1.95486 A28 1.91355 -0.00011 0.00323 -0.00040 0.00282 1.91636 A29 1.95516 -0.00031 0.00156 -0.00207 -0.00050 1.95466 A30 1.87938 -0.00071 -0.00466 0.00253 -0.00219 1.87719 A31 1.90943 -0.00124 0.00254 -0.01028 -0.00776 1.90168 A32 1.85977 0.00044 -0.00413 -0.00079 -0.00493 1.85484 A33 2.16517 0.00070 0.00706 0.00675 0.01130 2.17647 A34 2.15484 0.00077 0.00789 0.00801 0.01353 2.16837 A35 1.93438 -0.00142 -0.01333 -0.01215 -0.02075 1.91362 A36 1.95559 -0.00177 0.00952 0.00425 0.00769 1.96328 A37 2.19101 0.00497 -0.01357 0.01418 -0.00555 2.18547 A38 2.13609 -0.00313 0.00421 -0.01152 -0.01338 2.12271 A39 2.10028 0.00119 0.01116 0.01330 0.02148 2.12176 A40 2.15896 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0.01136 0.01729 0.02966 1.45594 D57 -1.47064 -0.00047 -0.01254 -0.01655 -0.03003 -1.50067 D58 -0.52462 0.00122 0.03812 0.04748 0.08736 -0.43726 D59 2.86164 0.00069 0.01423 0.01364 0.02767 2.88931 D60 -2.97213 0.00011 -0.00345 -0.00044 -0.00342 -2.97555 D61 0.41413 -0.00042 -0.02734 -0.03427 -0.06311 0.35102 D62 -3.08816 -0.00030 0.01138 -0.00565 0.00573 -3.08243 D63 -1.01033 -0.00010 0.00831 0.00390 0.01223 -0.99810 D64 1.05057 0.00019 0.00623 0.00138 0.00761 1.05818 D65 1.11940 -0.00205 0.02341 -0.02835 -0.00463 1.11477 D66 -3.08596 -0.00185 0.02034 -0.01879 0.00187 -3.08409 D67 -1.02506 -0.00156 0.01826 -0.02131 -0.00275 -1.02781 D68 -1.05081 0.00185 -0.00965 0.02535 0.01538 -1.03543 D69 1.02701 0.00205 -0.01273 0.03491 0.02189 1.04890 D70 3.08791 0.00233 -0.01480 0.03239 0.01726 3.10518 D71 -1.05791 -0.00002 -0.00905 -0.01202 -0.02273 -1.08063 D72 0.43882 -0.00269 -0.04116 -0.04727 -0.08431 0.35451 D73 1.80924 0.00038 0.00421 0.00407 0.00601 1.81525 D74 -2.97722 -0.00229 -0.02791 -0.03119 -0.05558 -3.03280 D75 1.04844 -0.00019 0.00810 0.01243 0.02177 1.07021 D76 -0.47448 0.00282 0.04451 0.05118 0.09228 -0.38220 D77 -1.82756 -0.00053 -0.00468 -0.00280 -0.00573 -1.83329 D78 2.93270 0.00247 0.03174 0.03596 0.06479 2.99749 D79 -2.66512 -0.00116 0.00423 -0.13260 -0.12836 -2.79348 D80 0.44344 0.00104 -0.03400 0.10121 0.06720 0.51064 D81 1.51996 -0.00167 0.00263 -0.14009 -0.13745 1.38251 D82 -1.65467 0.00053 -0.03561 0.09372 0.05812 -1.59655 D83 -0.49465 -0.00117 0.00871 -0.13518 -0.12649 -0.62114 D84 2.61391 0.00104 -0.02953 0.09863 0.06907 2.68299 D85 -1.07005 0.00041 -0.00579 -0.00804 -0.01537 -1.08542 D86 0.50841 -0.00328 -0.04634 -0.05501 -0.09746 0.41095 D87 1.82304 0.00067 0.00178 0.00385 0.00388 1.82692 D88 -2.88168 -0.00302 -0.03877 -0.04312 -0.07820 -2.95989 D89 1.08764 -0.00048 0.00532 0.00765 0.01433 1.10197 D90 -0.47285 0.00319 0.04504 0.05346 0.09415 -0.37870 D91 -1.80720 -0.00072 -0.00208 -0.00397 -0.00447 -1.81167 D92 2.91550 0.00295 0.03763 0.04184 0.07535 2.99084 D93 -3.07734 0.00022 0.09787 0.08697 0.18393 -2.89341 D94 0.09609 -0.00209 0.13421 -0.13890 -0.00378 0.09231 D95 -1.06865 0.00017 -0.01184 -0.01995 -0.03334 -1.10199 D96 0.45314 -0.00317 -0.04992 -0.06172 -0.10819 0.34496 D97 1.84942 0.00090 0.01319 0.01349 0.02437 1.87379 D98 -2.91197 -0.00243 -0.02489 -0.02828 -0.05047 -2.96244 D99 1.08201 0.00016 0.01649 0.02224 0.04059 1.12261 D100 -0.40778 0.00304 0.04892 0.05885 0.10358 -0.30421 D101 -1.82755 -0.00067 -0.00981 -0.01313 -0.02006 -1.84761 D102 2.96584 0.00220 0.02262 0.02347 0.04292 3.00876 D103 -1.75244 0.00031 0.00513 0.00769 0.01364 -1.73880 D104 1.07601 -0.00011 0.00396 -0.00373 0.00012 1.07613 D105 0.20133 0.00007 0.00411 0.01264 0.01540 0.21674 D106 3.02979 -0.00035 0.00294 0.00121 0.00188 3.03167 D107 1.68176 0.00054 0.00461 0.00431 0.00731 1.68907 D108 -1.14317 0.00106 0.01698 0.02029 0.03694 -1.10623 D109 -0.22508 0.00008 -0.00262 -0.00958 -0.01139 -0.23647 D110 -3.05001 0.00060 0.00976 0.00639 0.01825 -3.03176 D111 -1.65808 -0.00071 -0.00731 -0.00598 -0.01247 -1.67055 D112 1.16176 -0.00102 -0.01371 -0.01662 -0.02998 1.13178 D113 0.27511 -0.00058 -0.00182 0.00073 -0.00202 0.27309 D114 3.09496 -0.00089 -0.00822 -0.00991 -0.01953 3.07543 D115 1.66408 0.00080 0.00759 0.00671 0.01341 1.67749 D116 -1.16535 0.00101 0.01166 0.01414 0.02526 -1.14009 D117 -0.26356 0.00068 0.00250 0.00036 0.00382 -0.25974 D118 -3.09299 0.00088 0.00658 0.00779 0.01567 -3.07732 D119 -1.68191 -0.00092 -0.00733 -0.00774 -0.01381 -1.69573 D120 1.13740 -0.00141 -0.02064 -0.02510 -0.04584 1.09156 D121 0.27249 0.00025 0.00863 0.01737 0.02526 0.29775 D122 3.09181 -0.00024 -0.00468 0.00001 -0.00676 3.08504 D123 1.77335 0.00010 -0.00139 -0.00322 -0.00490 1.76845 D124 -1.04231 0.00039 0.00117 0.00924 0.01096 -1.03136 D125 -0.24517 -0.00043 -0.00884 -0.01984 -0.02731 -0.27248 D126 -3.06084 -0.00013 -0.00628 -0.00738 -0.01145 -3.07229 D127 -0.43958 -0.00108 -0.00816 -0.00627 -0.01327 -0.45285 D128 2.39091 -0.00079 -0.01356 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0.01134 0.01153 0.02755 0.72436 D147 -0.82557 0.00146 0.03073 0.04716 0.07692 -0.74865 D148 0.65189 0.00045 0.02013 0.03655 0.06213 0.71402 D149 0.44750 0.00074 0.00758 0.00467 0.01064 0.45814 D150 -2.40940 0.00067 0.00898 0.00809 0.01520 -2.39420 D151 2.16542 -0.00193 -0.01227 -0.01459 -0.03218 2.13324 D152 -0.69148 -0.00200 -0.01086 -0.01118 -0.02762 -0.71910 D153 0.80468 -0.00132 -0.03269 -0.05014 -0.08191 0.72277 D154 -0.66265 -0.00071 -0.02492 -0.04267 -0.07330 -0.73595 D155 -0.45310 -0.00027 -0.00048 0.00595 0.00630 -0.44681 D156 2.39487 0.00000 0.00351 0.00360 0.00816 2.40303 D157 -2.17909 0.00239 0.01742 0.02409 0.04562 -2.13348 D158 0.66888 0.00266 0.02142 0.02174 0.04748 0.71636 D159 -0.78785 0.00111 0.02859 0.04855 0.07586 -0.71198 D160 0.66143 0.00079 0.02094 0.03886 0.06473 0.72616 D161 0.41416 0.00067 0.00272 -0.00105 0.00045 0.41461 D162 -2.40467 0.00035 0.00849 0.00526 0.01185 -2.39282 D163 2.15583 -0.00210 -0.01836 -0.02194 -0.04438 2.11145 D164 -0.66300 -0.00242 -0.01259 -0.01563 -0.03298 -0.69598 D165 0.78065 -0.00139 -0.03275 -0.05014 -0.08184 0.69882 D166 -0.67849 -0.00033 -0.01980 -0.03542 -0.06044 -0.73893 D167 -1.36719 0.00248 0.02452 0.03499 0.05884 -1.30835 D168 1.45142 0.00223 0.01815 0.02567 0.04288 1.49430 D169 1.38274 -0.00228 -0.02356 -0.03288 -0.05561 1.32712 D170 -1.44444 -0.00221 -0.01984 -0.02705 -0.04591 -1.49035 D171 -1.27935 0.00183 0.02432 0.03329 0.05771 -1.22165 D172 1.50961 0.00180 0.01292 0.02004 0.03226 1.54187 D173 1.34233 -0.00273 -0.02887 -0.04282 -0.07097 1.27136 D174 -1.45961 -0.00251 -0.02671 -0.03223 -0.05759 -1.51721 Item Value Threshold Converged? Maximum Force 0.010881 0.000450 NO RMS Force 0.002122 0.000300 NO Maximum Displacement 0.530819 0.001800 NO RMS Displacement 0.089225 0.001200 NO Predicted change in Energy=-1.059081D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.272001 0.252818 -0.903954 2 16 0 -4.160032 -0.290826 -3.744770 3 52 0 -3.797758 -0.058998 2.408856 4 6 0 -4.228010 1.179679 -4.899370 5 48 0 -0.868777 -0.105798 2.513909 6 6 0 -4.148388 0.712940 -6.345326 7 48 0 -5.068181 2.416036 3.302027 8 6 0 -4.116753 1.883445 -7.322772 9 48 0 -5.286185 -2.527138 2.963982 10 8 0 -4.488555 1.507669 -8.621971 11 52 0 -1.326359 0.281053 -1.579804 12 8 0 -3.647946 3.010976 -7.078097 13 52 0 -5.740653 2.866036 -0.802836 14 52 0 -6.012860 -2.260849 -0.973935 15 1 0 -5.138089 1.715102 -4.663764 16 52 0 0.800004 2.255688 2.469585 17 1 0 -3.388573 1.808493 -4.612453 18 52 0 0.622244 -2.531477 2.022525 19 1 0 -3.239832 0.134937 -6.496290 20 48 0 -0.678192 -2.434059 -0.770226 21 1 0 -4.970156 0.059565 -6.605953 22 48 0 -0.424938 2.760820 -0.296730 23 1 0 -4.251921 2.197147 -9.267436 24 52 0 -7.902305 2.748978 3.719580 25 52 0 -3.774289 5.007562 3.292646 26 52 0 -4.098275 -5.134923 2.563619 27 52 0 -8.121655 -2.638126 3.513150 28 48 0 -3.680558 4.592017 0.228915 29 48 0 -8.101744 2.132804 0.686375 30 48 0 -8.354947 -1.609138 0.630403 31 48 0 -3.996828 -4.225662 -0.386238 32 48 0 -1.195304 4.013478 3.285129 33 48 0 -1.473846 -4.255947 2.606199 34 52 0 -1.265256 5.319342 -0.954849 35 52 0 -1.659143 -4.822725 -1.761113 36 48 0 -8.418147 0.058181 4.117914 37 52 0 -10.176792 0.401899 0.031071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.894533 0.000000 3 Te 3.361079 6.168639 0.000000 4 C 4.101750 1.870857 7.424932 0.000000 5 Cd 4.836561 7.073730 2.931238 8.239757 0.000000 6 C 5.462190 2.787575 8.795143 1.521504 9.482206 7 Cd 4.796217 7.603235 2.921904 8.336509 4.961428 8 C 6.624520 4.187054 9.928718 2.525974 10.548305 9 Cd 4.870078 7.160773 2.935182 8.757427 5.057563 10 O 7.822360 5.208608 11.162920 3.746094 11.820063 11 Te 3.022313 3.611624 4.704558 4.499624 4.137333 12 O 6.790944 4.719661 9.972436 2.904647 10.461579 13 Te 2.999345 4.595554 4.758743 4.681183 6.600589 14 Te 3.058433 3.871885 4.604139 5.516517 6.578061 15 H 4.126082 2.413481 7.413898 1.081865 8.547614 16 Te 6.412292 8.348946 5.147900 8.985556 2.891957 17 H 4.117467 2.398992 7.276932 1.087374 7.797366 18 Te 6.345881 7.819998 5.079254 9.230940 2.889381 19 H 5.688012 2.932388 8.924714 2.148984 9.320061 20 Cd 4.489171 5.056142 5.047689 6.535299 4.030219 21 H 5.747830 2.994235 9.091499 2.172064 10.001027 22 Cd 4.632352 5.928950 5.162121 6.176379 4.039082 23 H 8.586538 6.057911 11.900935 4.485066 12.471941 24 Te 6.386469 8.886030 5.142959 9.499971 7.685955 25 Te 6.361349 8.817422 5.143119 9.053600 5.932528 26 Te 6.409525 7.953921 5.087168 9.776872 5.976975 27 Te 6.533621 8.595445 5.154362 10.025298 7.746961 28 Cd 4.523477 6.313654 5.137881 6.184097 5.932687 29 Cd 4.553068 6.406724 5.127888 6.864023 7.788904 30 Cd 4.742529 6.203015 5.131647 7.442278 7.864500 31 Cd 4.516696 5.175839 5.021282 7.045532 5.930332 32 Cd 6.415375 8.759916 4.911790 9.176804 4.203550 33 Cd 6.362375 7.954407 4.801447 9.667731 4.195040 34 Te 5.891754 6.901983 6.830419 6.440029 6.451482 35 Te 5.772598 5.543235 6.682470 7.244072 6.414818 36 Cd 6.515180 8.948472 4.927738 10.006319 7.719631 37 Te 5.980222 7.137103 6.823369 7.765449 9.646833 6 7 8 9 10 6 C 0.000000 7 Cd 9.839613 0.000000 8 C 1.525281 10.680601 0.000000 9 Cd 9.922495 4.959514 11.253360 0.000000 10 O 2.435245 11.972586 1.402626 12.294315 0.000000 11 Te 5.555229 6.510888 6.582981 6.649222 7.816404 12 O 2.463405 10.493712 1.245381 11.584381 2.313028 13 Te 6.155512 4.183853 6.790589 6.594073 8.034412 14 Te 6.416504 6.406990 7.815250 4.013247 8.661275 15 H 2.193510 7.996876 2.853382 8.729321 4.016506 16 Te 10.225914 5.929103 10.963727 7.756388 12.310605 17 H 2.186413 8.113519 2.807435 8.933140 4.168535 18 Te 10.163961 7.648264 11.370321 5.982966 12.479593 19 H 1.087359 10.225130 2.123521 10.038473 2.821741 20 Cd 7.282006 7.705756 8.567404 5.931827 9.576324 21 H 1.081725 10.184824 2.137443 9.918395 2.528492 22 Cd 7.392118 5.884695 7.985271 7.888375 9.348422 23 H 3.279072 12.597841 1.974436 13.152800 0.973653 24 Te 10.933421 2.884000 11.705259 5.937374 12.865007 25 Te 10.558136 2.896593 11.070885 7.691916 12.438549 26 Te 10.656891 7.648723 12.124296 2.893434 13.015136 27 Te 11.144777 5.908709 12.405686 2.890294 13.328473 28 Cd 7.647663 4.013029 8.034589 7.793651 9.407669 29 Cd 8.190840 4.015515 8.949233 5.901689 10.004560 30 Cd 8.470419 5.843153 9.665062 3.963031 10.500948 31 Cd 7.741027 7.672239 9.243975 3.971322 10.046899 32 Cd 10.599996 4.189424 11.207117 7.721276 12.605697 33 Cd 10.581721 7.610439 11.969192 4.201275 12.976114 34 Te 7.654321 6.404093 7.777331 9.648438 9.148949 35 Te 7.606243 9.468717 9.052326 6.383704 9.754528 36 Cd 11.319848 4.177012 12.358110 4.221921 13.410719 37 Te 8.780481 6.391699 9.643550 6.410871 10.414120 11 12 13 14 15 11 Te 0.000000 12 O 6.563038 0.000000 13 Te 5.174148 6.616595 0.000000 14 Te 5.365784 8.405103 5.136957 0.000000 15 H 5.108482 3.119106 4.073634 5.494383 0.000000 16 Te 4.981783 10.559969 7.339036 8.869727 9.297196 17 H 3.972751 2.755475 4.600420 6.056834 1.752759 18 Te 4.968315 11.479313 8.809215 7.285369 9.793943 19 H 5.277742 2.962543 6.791790 6.627660 3.075459 20 Cd 2.906436 8.846304 7.329432 5.341365 7.229513 21 H 6.211963 3.268331 6.492003 6.179901 2.557557 22 Cd 2.933954 7.512476 5.340790 7.543251 6.509863 23 H 8.445709 2.412532 8.620509 9.578976 4.712903 24 Te 8.798704 11.608533 5.013850 7.120214 8.887646 25 Te 7.216164 10.561942 5.022518 8.720362 8.718068 26 Te 7.360997 12.630169 8.834352 4.943706 10.011949 27 Te 8.979746 12.810189 7.388688 4.972251 9.732121 28 Cd 5.234322 7.476174 2.878803 7.338137 5.859979 29 Cd 7.380406 8.994138 2.886197 5.140452 6.130392 30 Cd 7.606503 10.145062 5.377351 2.912730 7.030431 31 Cd 5.372754 9.862638 7.314825 2.875807 7.408940 32 Cd 6.133168 10.696584 6.219990 8.984188 9.165860 33 Cd 6.174848 12.301239 8.974955 6.115589 10.096161 34 Te 5.077269 6.964190 5.105976 8.944238 6.461071 35 Te 5.117828 9.674323 8.757515 5.112505 7.954346 36 Cd 9.099842 12.522958 6.266324 6.090175 9.519561 37 Te 8.996649 9.998669 5.142636 5.043669 7.011027 16 17 18 19 20 16 Te 0.000000 17 H 8.240110 0.000000 18 Te 4.811280 8.885095 0.000000 19 H 10.060058 2.524233 9.726026 0.000000 20 Cd 5.888562 6.333097 3.082220 6.778610 0.000000 21 H 10.976479 3.087749 10.603729 1.735433 7.661255 22 Cd 3.067269 5.321233 5.872303 7.297495 5.222557 23 H 12.778225 4.750293 13.174998 3.599484 10.316113 24 Te 8.805453 9.522661 10.170109 11.529781 9.960423 25 Te 5.401333 8.536593 8.819287 10.947665 9.026099 26 Te 8.866968 10.010530 5.417934 10.516192 5.486908 27 Te 10.229098 10.401919 8.870688 11.476539 8.590349 28 Cd 5.527610 5.592147 8.513243 8.080110 7.705727 29 Cd 9.079430 7.099066 9.982423 8.900580 8.836687 30 Cd 10.106068 7.989532 9.131192 8.944045 7.846963 31 Cd 8.554135 7.392016 5.477976 7.544574 3.790862 32 Cd 2.781401 8.487885 6.908986 10.719110 7.634398 33 Cd 6.898583 9.620424 2.776340 10.259331 3.918238 34 Te 5.037660 5.496600 8.605973 7.841210 7.777786 35 Te 8.605239 7.422541 4.976993 7.035544 2.765836 36 Cd 9.618749 10.226413 9.634606 11.810256 9.487469 37 Te 11.396181 8.343905 11.366167 9.528857 9.945257 21 22 23 24 25 21 H 0.000000 22 Cd 8.231773 0.000000 23 H 3.488353 9.769191 0.000000 24 Te 11.065580 8.487751 13.501571 0.000000 25 Te 11.130814 5.399040 12.879527 4.724827 0.000000 26 Te 10.574684 9.166120 13.919652 8.829654 10.173813 27 Te 10.936440 10.144125 14.202044 5.395518 8.797998 28 Cd 8.301904 3.772089 9.810329 5.779678 3.093203 29 Cd 8.202634 7.764938 10.672564 3.101578 5.812379 30 Cd 8.161264 9.101712 11.370569 5.361071 8.476479 31 Cd 7.615471 7.847123 10.963267 8.986440 9.941637 32 Cd 11.301170 3.871993 13.046412 6.838974 2.763951 33 Cd 10.756932 7.665652 13.796497 9.572548 9.569527 34 Te 8.563091 2.772236 9.368425 8.515132 4.943042 35 Te 7.633612 7.821626 10.599338 11.240363 11.253838 36 Cd 11.264544 9.522853 14.180980 2.768601 6.836875 37 Te 8.442531 10.038457 11.170910 4.928202 8.534755 26 27 28 29 30 26 Te 0.000000 27 Te 4.829409 0.000000 28 Cd 10.011928 9.098599 0.000000 29 Cd 8.507154 5.545523 5.079752 0.000000 30 Cd 5.855574 3.069767 7.775952 3.750917 0.000000 31 Cd 3.088479 5.894039 8.844767 7.644013 5.183913 32 Cd 9.625023 9.605736 3.981411 7.615075 9.482714 33 Cd 2.768039 6.901686 9.423774 9.403771 7.632753 34 Te 11.388471 11.414662 2.786392 7.719145 10.038953 35 Te 4.974951 8.622899 9.832787 9.791664 7.802582 36 Cd 6.931483 2.779158 7.623957 4.022392 3.866094 37 Te 8.603405 5.058677 7.732870 2.780518 2.778955 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.445152 0.000000 33 Cd 3.914210 8.301923 0.000000 34 Te 9.944441 4.437069 10.218157 0.000000 35 Te 2.776966 10.186176 4.407833 10.181686 0.000000 36 Cd 7.628024 8.276917 8.313862 10.226269 10.201487 37 Te 7.731781 10.212713 10.201377 10.225886 10.151797 36 37 36 Cd 0.000000 37 Te 4.462428 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.174910 0.032777 1.846363 2 16 0 0.454681 0.956872 4.575116 3 52 0 -0.188108 0.065839 -1.494891 4 6 0 1.419935 -0.131889 5.751122 5 48 0 2.144820 1.668704 -2.256749 6 6 0 1.474689 0.508309 7.130297 7 48 0 0.006841 -2.802108 -2.018722 8 6 0 2.322730 -0.303614 8.103996 9 48 0 -2.869292 1.230074 -1.761541 10 8 0 2.036418 -0.003604 9.443914 11 52 0 2.698518 1.695837 1.843276 12 8 0 3.289877 -1.021727 7.787905 13 52 0 0.423291 -2.941609 2.142015 14 52 0 -2.628250 1.189489 2.244255 15 1 0 0.939179 -1.100995 5.739306 16 52 0 4.824383 0.615976 -2.530824 17 1 0 2.402345 -0.242584 5.298354 18 52 0 2.086837 4.556279 -2.172676 19 1 0 1.915788 1.499618 7.058963 20 48 0 1.569580 4.180029 0.842446 21 1 0 0.488362 0.645086 7.552883 22 48 0 4.591280 -0.061627 0.451567 23 1 0 2.724961 -0.354189 10.036365 24 52 0 -2.180007 -4.667124 -1.780246 25 52 0 2.504418 -4.252883 -2.236930 26 52 0 -3.290653 4.092054 -1.702461 27 52 0 -5.327701 -0.286528 -1.661845 28 48 0 2.879473 -3.412498 0.716203 29 48 0 -2.160114 -3.822821 1.204137 30 48 0 -4.443527 -0.847084 1.223892 31 48 0 -2.189964 3.821059 1.170473 32 48 0 4.044299 -2.036560 -2.833671 33 48 0 -0.677599 4.771802 -2.312325 34 52 0 5.450660 -2.541534 1.344215 35 52 0 -0.387528 5.776586 1.969645 36 48 0 -4.168869 -2.770987 -2.118239 37 52 0 -4.696402 -3.410604 2.266491 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0107984 0.0106063 0.0081493 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3379.3788635038 Hartrees. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. Warning! Te atom 25 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. Warning! Te atom 35 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13181 LenP2D= 32766. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7530 S= 0.5015 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.38347785 A.U. after 17 cycles Convg = 0.6333D-08 -V/T = 2.2144 = 0.0000 = 0.0000 = 0.5000 = 0.7529 S= 0.5014 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13181 LenP2D= 32766. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.004549207 -0.000126995 -0.003537471 2 16 0.002494202 -0.007659934 0.006830974 3 52 0.001313058 0.001124782 0.005238033 4 6 0.002489736 -0.003166601 0.006050695 5 48 0.000099826 -0.000435377 -0.001645381 6 6 -0.007191013 0.012491857 -0.007550070 7 48 -0.000275512 0.001281793 -0.001310112 8 6 0.018514421 0.000507705 -0.005292302 9 48 -0.000285209 -0.000907750 -0.002741825 10 8 -0.001464329 -0.008282714 0.016815802 11 52 -0.000758812 -0.000475701 0.001286209 12 8 -0.008548216 -0.005207067 -0.001992253 13 52 0.001019882 -0.001655538 0.000194819 14 52 0.001010803 0.001880659 0.002344812 15 1 -0.006948150 0.005856944 -0.001166954 16 52 -0.000002335 -0.000156084 0.001091895 17 1 0.003394631 0.005191542 -0.002488110 18 52 0.000388635 0.000557361 0.001361147 19 1 0.006811662 -0.002632056 -0.002807959 20 48 0.000935574 0.003292168 0.000251378 21 1 -0.007470357 -0.005307750 -0.001398117 22 48 -0.000121030 -0.003398396 -0.000878462 23 1 -0.000042612 0.009331981 -0.005711174 24 52 0.000569236 0.000527627 0.001804495 25 52 -0.000735361 -0.000309343 0.001688803 26 52 -0.000315029 -0.000264759 0.002057292 27 52 -0.000219256 0.000135681 0.001780040 28 48 -0.001586755 -0.000665761 0.000740615 29 48 0.001660599 0.001015700 0.000444810 30 48 0.003254549 -0.002027499 -0.001512018 31 48 -0.003131928 0.000786583 0.000722459 32 48 -0.000657917 -0.000465838 -0.005028261 33 48 -0.000985023 0.001037409 -0.004614119 34 52 0.001750723 0.002234664 0.001587340 35 52 0.001955028 -0.003745215 0.000628183 36 48 0.000166701 -0.000170555 -0.005294781 37 52 -0.002541216 -0.000193523 0.002049570 ------------------------------------------------------------------- Cartesian Forces: Max 0.018514421 RMS 0.004183868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010384908 RMS 0.001960925 Search for a local minimum. Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.07D-02 DEPred=-1.06D-02 R= 1.01D+00 SS= 1.41D+00 RLast= 7.85D-01 DXNew= 2.4000D+00 2.3547D+00 Trust test= 1.01D+00 RLast= 7.85D-01 DXMaxT set to 2.35D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00235 0.00237 0.00403 0.00635 Eigenvalues --- 0.00660 0.00710 0.00840 0.01036 0.01318 Eigenvalues --- 0.01326 0.01471 0.01686 0.01774 0.01953 Eigenvalues --- 0.02046 0.02485 0.02648 0.02787 0.02832 Eigenvalues --- 0.03075 0.03310 0.03424 0.03460 0.03985 Eigenvalues --- 0.04802 0.04837 0.04914 0.05194 0.05202 Eigenvalues --- 0.05238 0.05597 0.05690 0.05844 0.06419 Eigenvalues --- 0.06485 0.06515 0.06585 0.06716 0.06802 Eigenvalues --- 0.06854 0.06973 0.07051 0.07117 0.07128 Eigenvalues --- 0.07187 0.07203 0.07339 0.07479 0.07596 Eigenvalues --- 0.07630 0.07660 0.07762 0.07793 0.07902 Eigenvalues --- 0.07948 0.08024 0.08195 0.08244 0.08374 Eigenvalues --- 0.08431 0.08545 0.08612 0.09092 0.09304 Eigenvalues --- 0.09364 0.09571 0.09905 0.10179 0.10404 Eigenvalues --- 0.10571 0.11787 0.11841 0.12151 0.12255 Eigenvalues --- 0.12278 0.12741 0.12990 0.13487 0.13729 Eigenvalues --- 0.13848 0.15076 0.15498 0.16102 0.16279 Eigenvalues --- 0.16409 0.17213 0.17429 0.17498 0.17735 Eigenvalues --- 0.21907 0.22014 0.22700 0.24970 0.25879 Eigenvalues --- 0.27125 0.28701 0.29741 0.37221 0.37231 Eigenvalues --- 0.37236 0.37776 0.47525 0.55585 0.83032 RFO step: Lambda=-1.47497114D-02 EMin= 2.32542743D-03 Quartic linear search produced a step of 0.45040. Iteration 1 RMS(Cart)= 0.11009816 RMS(Int)= 0.00893152 Iteration 2 RMS(Cart)= 0.01250473 RMS(Int)= 0.00299759 Iteration 3 RMS(Cart)= 0.00038243 RMS(Int)= 0.00298577 Iteration 4 RMS(Cart)= 0.00000298 RMS(Int)= 0.00298577 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00298577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.46987 -0.00140 0.02538 0.01798 0.04336 5.51323 R2 6.35152 0.00126 0.06772 0.08953 0.15885 6.51036 R3 5.71134 -0.00049 -0.00891 -0.01828 -0.02808 5.68326 R4 5.66794 -0.00121 0.00361 -0.01524 -0.01184 5.65611 R5 5.77960 -0.00085 -0.01603 -0.03371 -0.05076 5.72884 R6 3.53541 0.01034 -0.01224 0.02402 0.01178 3.54719 R7 5.53924 0.00007 -0.00525 -0.00340 -0.00943 5.52981 R8 5.52160 0.00026 -0.00736 -0.00448 -0.01304 5.50856 R9 5.54669 0.00037 -0.00461 0.00211 -0.00376 5.54293 R10 2.87523 0.00730 0.00001 0.02365 0.02366 2.89889 R11 2.04443 0.00849 -0.00028 0.02061 0.02033 2.06476 R12 2.05484 0.00497 -0.00009 0.01207 0.01198 2.06682 R13 5.46501 -0.00084 0.00207 -0.00893 -0.00596 5.45904 R14 5.46014 -0.00086 0.00271 -0.00787 -0.00411 5.45603 R15 2.88236 -0.00507 0.00227 -0.00205 0.00022 2.88258 R16 2.05481 0.00748 0.00020 0.01853 0.01873 2.07354 R17 2.04416 0.00922 0.00118 0.02245 0.02363 2.06779 R18 5.44997 -0.00098 0.00673 -0.00375 0.00393 5.45390 R19 5.47377 -0.00112 0.00875 -0.00316 0.00663 5.48040 R20 2.65058 -0.01017 0.00018 -0.00477 -0.00459 2.64599 R21 2.35343 -0.00832 0.00013 -0.00365 -0.00352 2.34991 R22 5.46780 -0.00083 0.00411 -0.00570 -0.00066 5.46713 R23 5.46186 -0.00056 0.00110 -0.00671 -0.00479 5.45707 R24 1.83994 0.01038 -0.00010 0.01849 0.01839 1.85833 R25 5.49237 -0.00061 0.00004 -0.00654 -0.00732 5.48505 R26 5.54437 -0.00141 0.00838 -0.00767 -0.00045 5.54392 R27 5.44015 -0.00010 -0.01298 -0.01342 -0.02758 5.41257 R28 5.45412 -0.00005 -0.01238 -0.01175 -0.02515 5.42897 R29 5.50426 -0.00191 0.00671 -0.01512 -0.00955 5.49472 R30 5.43449 -0.00049 -0.00841 -0.01328 -0.02287 5.41162 R31 5.79630 -0.00122 0.03499 0.01875 0.05251 5.84881 R32 5.25609 -0.00076 -0.00415 -0.00737 -0.00769 5.24839 R33 5.82455 -0.00118 0.03669 0.02209 0.05797 5.88253 R34 5.24652 -0.00022 -0.00413 -0.00361 -0.00459 5.24193 R35 5.22667 0.00206 -0.00999 0.01463 0.00347 5.23014 R36 5.23877 0.00131 -0.00872 0.00460 -0.00623 5.23253 R37 5.86113 -0.00101 0.03973 0.02766 0.06621 5.92734 R38 5.23190 -0.00054 -0.00636 -0.00677 -0.00922 5.22268 R39 5.84531 -0.00105 0.03838 0.02545 0.06300 5.90831 R40 5.22311 -0.00035 -0.00653 -0.00531 -0.00798 5.21512 R41 5.83638 -0.00105 0.03906 0.02683 0.06501 5.90138 R42 5.23084 -0.00016 -0.00608 -0.00484 -0.00777 5.22306 R43 5.80102 -0.00110 0.03724 0.02231 0.05851 5.85952 R44 5.25185 -0.00088 -0.00474 -0.00859 -0.00943 5.24242 R45 5.26552 0.00134 -0.00838 0.00618 -0.00417 5.26135 R46 5.25442 0.00128 -0.00844 0.00620 -0.00386 5.25056 R47 5.25146 0.00128 -0.00843 0.00395 -0.00659 5.24488 R48 5.24770 0.00203 -0.00912 0.01372 0.00316 5.25087 A1 2.80676 0.00011 0.00683 0.00804 0.01313 2.81989 A2 1.31252 -0.00063 -0.01664 -0.02419 -0.03908 1.27344 A3 1.78817 0.00005 -0.00551 -0.00685 -0.01218 1.77599 A4 1.41537 0.00056 0.01108 0.01990 0.02957 1.44494 A5 1.65465 0.00027 0.00657 0.00849 0.01550 1.67015 A6 1.68775 -0.00018 -0.00151 -0.00218 -0.00381 1.68394 A7 1.59742 -0.00033 0.00022 -0.00329 -0.00305 1.59436 A8 2.06762 0.00046 0.00914 0.01371 0.02301 2.09063 A9 2.16195 -0.00080 -0.01764 -0.02522 -0.04313 2.11882 A10 2.02432 0.00040 0.00694 0.01043 0.01732 2.04164 A11 2.04504 -0.00368 -0.02194 -0.03964 -0.06158 1.98346 A12 1.74954 -0.00052 -0.01565 -0.02276 -0.03850 1.71104 A13 1.73286 -0.00002 -0.00892 -0.01250 -0.02108 1.71178 A14 1.76488 -0.00017 -0.01533 -0.02126 -0.03622 1.72867 A15 2.02309 0.00021 0.00709 0.01019 0.01534 2.03843 A16 2.07888 -0.00030 0.00745 0.00645 0.01080 2.08968 A17 2.01971 0.00052 0.01082 0.01682 0.02582 2.04553 A18 1.92143 0.00239 0.00605 0.01971 0.02593 1.94736 A19 1.85997 0.00128 0.00140 0.01565 0.01729 1.87727 A20 1.83759 0.00211 0.00175 0.02519 0.02719 1.86479 A21 1.98537 -0.00281 -0.00214 -0.02318 -0.02595 1.95942 A22 1.96899 -0.00345 -0.00295 -0.02491 -0.02858 1.94041 A23 1.88152 0.00108 -0.00359 -0.00688 -0.01167 1.86984 A24 2.16882 0.00021 0.00780 0.00912 0.01458 2.18341 A25 2.12110 0.00066 0.00955 0.01447 0.02101 2.14211 A26 1.96616 -0.00082 -0.01455 -0.02021 -0.02989 1.93627 A27 1.95486 0.00082 0.00526 0.00805 0.01329 1.96814 A28 1.91636 0.00115 0.00127 0.00393 0.00526 1.92162 A29 1.95466 -0.00100 -0.00023 -0.00385 -0.00412 1.95054 A30 1.87719 -0.00217 -0.00098 -0.01872 -0.01973 1.85747 A31 1.90168 0.00064 -0.00349 0.00760 0.00407 1.90575 A32 1.85484 0.00049 -0.00222 0.00202 -0.00022 1.85462 A33 2.17647 0.00006 0.00509 0.00430 0.00598 2.18246 A34 2.16837 0.00019 0.00609 0.00681 0.00977 2.17815 A35 1.91362 -0.00020 -0.00935 -0.00840 -0.01148 1.90215 A36 1.96328 -0.00466 0.00346 0.01471 0.00412 1.96740 A37 2.18547 0.00548 -0.00250 0.02550 0.00887 2.19434 A38 2.12271 0.00010 -0.00603 0.01294 -0.00714 2.11557 A39 2.12176 0.00073 0.00967 0.01478 0.02062 2.14238 A40 2.17208 -0.00012 0.00591 0.00427 0.00636 2.17844 A41 1.97626 -0.00051 -0.01082 -0.01321 -0.01898 1.95729 A42 1.93897 -0.00185 0.00343 0.00775 0.01118 1.95015 A43 1.71766 0.00062 0.00908 0.01707 0.02449 1.74215 A44 1.78191 -0.00030 -0.00658 -0.00796 -0.01631 1.76560 A45 2.21333 -0.00069 0.00385 -0.00176 0.00363 2.21696 A46 1.75590 0.00012 -0.00010 0.00129 -0.00066 1.75524 A47 1.76871 0.00009 0.00080 0.00247 0.00173 1.77044 A48 2.15652 -0.00081 0.00835 0.00240 0.01243 2.16895 A49 1.83505 0.00005 -0.00240 0.00041 -0.00385 1.83120 A50 1.72928 0.00093 0.01284 0.02474 0.03607 1.76535 A51 2.21930 -0.00086 0.00311 -0.00348 0.00065 2.21995 A52 1.48856 -0.00020 -0.00016 -0.00066 -0.00006 1.48850 A53 1.66856 -0.00155 -0.02510 -0.03774 -0.06692 1.60163 A54 1.44434 -0.00118 -0.02974 -0.04049 -0.06249 1.38185 A55 1.48051 0.00005 0.00318 0.00523 0.00915 1.48966 A56 1.66704 -0.00149 -0.02270 -0.03470 -0.06084 1.60621 A57 1.46216 -0.00139 -0.03410 -0.04642 -0.07396 1.38820 A58 1.95628 0.00014 -0.00818 -0.00780 -0.01555 1.94072 A59 2.24964 0.00151 0.02093 0.03678 0.05795 2.30759 A60 2.03416 -0.00173 -0.01351 -0.03191 -0.04620 1.98796 A61 1.95834 0.00043 -0.00577 -0.00239 -0.00746 1.95088 A62 2.19333 0.00166 0.02097 0.03803 0.05870 2.25202 A63 2.07961 -0.00214 -0.01801 -0.03962 -0.05833 2.02128 A64 1.46929 -0.00035 -0.00276 -0.00426 -0.00671 1.46258 A65 1.66265 -0.00152 -0.02305 -0.03440 -0.06224 1.60041 A66 1.50639 -0.00208 -0.03853 -0.05781 -0.08948 1.41691 A67 1.46716 -0.00010 -0.00025 -0.00024 -0.00005 1.46711 A68 1.66597 -0.00143 -0.02328 -0.03480 -0.06231 1.60365 A69 1.49143 -0.00203 -0.03796 -0.05651 -0.08690 1.40453 A70 1.45081 -0.00028 -0.00205 -0.00459 -0.00602 1.44479 A71 1.67190 -0.00155 -0.02224 -0.03456 -0.06087 1.61102 A72 1.46064 -0.00174 -0.03572 -0.05077 -0.08054 1.38009 A73 1.45378 -0.00060 -0.00784 -0.01291 -0.02011 1.43367 A74 1.67976 -0.00154 -0.02447 -0.03699 -0.06601 1.61376 A75 1.44147 -0.00146 -0.02973 -0.04316 -0.06638 1.37509 A76 1.99747 0.00032 -0.00582 -0.00355 -0.00847 1.98900 A77 2.24534 0.00078 0.01457 0.02405 0.03808 2.28342 A78 1.99543 -0.00114 -0.01023 -0.02291 -0.03359 1.96185 A79 1.98398 0.00054 -0.00406 -0.00050 -0.00344 1.98054 A80 2.27450 0.00076 0.01392 0.02302 0.03650 2.31100 A81 1.98465 -0.00131 -0.01060 -0.02410 -0.03540 1.94925 A82 1.96182 0.00070 -0.00312 0.00162 -0.00055 1.96127 A83 2.17764 0.00144 0.02059 0.03679 0.05700 2.23463 A84 2.08854 -0.00217 -0.02057 -0.04261 -0.06415 2.02440 A85 1.95336 0.00030 -0.00771 -0.00606 -0.01312 1.94024 A86 2.25991 0.00115 0.02072 0.03366 0.05434 2.31425 A87 2.02331 -0.00153 -0.01402 -0.03138 -0.04615 1.97716 A88 2.68478 0.00368 0.06561 0.09784 0.16357 2.84835 A89 2.71364 0.00339 0.06133 0.09173 0.15306 2.86669 A90 1.49170 0.00012 0.00903 0.00927 0.01455 1.50625 A91 1.50625 -0.00028 -0.00294 -0.00514 -0.01317 1.49309 A92 2.67197 0.00411 0.06697 0.10245 0.17043 2.84239 A93 1.48109 0.00017 0.00846 0.00844 0.01287 1.49395 D1 -2.63080 0.00051 0.00243 0.02588 0.02893 -2.60187 D2 -1.57859 -0.00091 -0.04109 -0.04281 -0.08521 -1.66380 D3 0.45508 -0.00052 -0.03294 -0.03006 -0.06231 0.39277 D4 2.45883 -0.00002 -0.02342 -0.01547 -0.03888 2.41996 D5 1.00118 -0.00123 -0.03732 -0.05976 -0.09725 0.90394 D6 3.07211 -0.00117 -0.03744 -0.05918 -0.09691 2.97520 D7 -1.13929 -0.00067 -0.03369 -0.05151 -0.08571 -1.22500 D8 -0.00104 0.00027 0.00768 0.01048 0.01851 0.01746 D9 2.06988 0.00033 0.00756 0.01106 0.01885 2.08873 D10 -2.14151 0.00083 0.01131 0.01873 0.03004 -2.11147 D11 -2.08563 -0.00022 -0.00257 -0.00470 -0.00724 -2.09287 D12 -0.01470 -0.00016 -0.00269 -0.00412 -0.00690 -0.02161 D13 2.05709 0.00034 0.00106 0.00356 0.00429 2.06138 D14 2.16622 -0.00056 -0.00949 -0.01456 -0.02398 2.14224 D15 -2.04604 -0.00050 -0.00961 -0.01399 -0.02364 -2.06968 D16 0.02575 0.00000 -0.00585 -0.00631 -0.01244 0.01331 D17 -1.70363 -0.00084 -0.01514 -0.02448 -0.04013 -1.74376 D18 2.29959 -0.00022 -0.02061 -0.02654 -0.04779 2.25180 D19 1.14748 -0.00051 -0.00231 -0.00607 -0.00877 1.13871 D20 -1.13249 0.00011 -0.00778 -0.00813 -0.01644 -1.14893 D21 2.89802 -0.00047 0.00116 -0.00126 0.00040 2.89842 D22 0.61805 0.00014 -0.00431 -0.00331 -0.00727 0.61078 D23 -0.51202 -0.00017 -0.00481 -0.00423 -0.00878 -0.52080 D24 -2.79199 0.00045 -0.01028 -0.00628 -0.01644 -2.80843 D25 -1.99721 0.00013 0.01959 0.02471 0.04304 -1.95417 D26 2.05766 0.00094 0.01021 0.02060 0.02902 2.08668 D27 1.12595 -0.00020 0.00774 0.00665 0.01486 1.14081 D28 -1.10236 0.00060 -0.00164 0.00255 0.00084 -1.10152 D29 -0.60516 -0.00051 -0.00082 -0.00475 -0.00588 -0.61104 D30 -2.83348 0.00030 -0.01019 -0.00886 -0.01990 -2.85337 D31 2.78394 -0.00060 0.00836 0.00354 0.01222 2.79616 D32 0.55563 0.00021 -0.00102 -0.00057 -0.00180 0.55383 D33 -2.32668 -0.00019 0.00934 0.00959 0.01886 -2.30783 D34 1.64216 0.00029 0.00049 0.00063 0.00072 1.64288 D35 1.12549 -0.00023 0.00673 0.00741 0.01427 1.13977 D36 -1.18885 0.00025 -0.00212 -0.00156 -0.00386 -1.19271 D37 2.81536 -0.00021 0.01308 0.01273 0.02622 2.84157 D38 0.50101 0.00026 0.00423 0.00377 0.00808 0.50909 D39 -0.58863 0.00010 0.00763 0.01046 0.01843 -0.57020 D40 -2.90298 0.00057 -0.00122 0.00150 0.00029 -2.90268 D41 3.13470 -0.00014 -0.00073 0.00007 -0.00057 3.13412 D42 -0.98777 -0.00132 0.00114 -0.00640 -0.00511 -0.99289 D43 1.00767 0.00141 -0.00153 0.00397 0.00221 1.00988 D44 1.43569 -0.00005 0.00185 0.00198 0.00454 1.44024 D45 -1.43939 -0.00015 -0.00860 -0.01144 -0.02089 -1.46028 D46 -0.40859 0.00019 0.01845 0.02579 0.04568 -0.36291 D47 2.99951 0.00009 0.00800 0.01237 0.02025 3.01976 D48 -2.94575 -0.00071 -0.02395 -0.03602 -0.05980 -3.00555 D49 0.46236 -0.00081 -0.03439 -0.04944 -0.08523 0.37713 D50 1.44906 0.00033 0.00705 0.01146 0.01925 1.46830 D51 -1.43067 0.00010 -0.00074 -0.00147 -0.00273 -1.43340 D52 -2.97981 -0.00022 -0.01365 -0.01856 -0.03237 -3.01218 D53 0.42365 -0.00044 -0.02144 -0.03149 -0.05435 0.36930 D54 -0.42191 0.00037 0.02599 0.03757 0.06522 -0.35669 D55 2.98155 0.00014 0.01820 0.02464 0.04324 3.02479 D56 1.45594 0.00023 0.01336 0.02019 0.03467 1.49061 D57 -1.50067 -0.00040 -0.01353 -0.01943 -0.03360 -1.53427 D58 -0.43726 0.00108 0.03935 0.05907 0.10035 -0.33691 D59 2.88931 0.00046 0.01246 0.01945 0.03209 2.92140 D60 -2.97555 0.00029 -0.00154 -0.00042 -0.00202 -2.97757 D61 0.35102 -0.00033 -0.02843 -0.04004 -0.07028 0.28074 D62 -3.08243 0.00060 0.00258 0.01303 0.01561 -3.06682 D63 -0.99810 -0.00083 0.00551 -0.00267 0.00288 -0.99523 D64 1.05818 -0.00010 0.00343 -0.00002 0.00343 1.06161 D65 1.11477 -0.00086 -0.00209 -0.00557 -0.00727 1.10750 D66 -3.08409 -0.00229 0.00084 -0.02127 -0.02001 -3.10409 D67 -1.02781 -0.00157 -0.00124 -0.01861 -0.01945 -1.04726 D68 -1.03543 0.00266 0.00693 0.04200 0.04849 -0.98694 D69 1.04890 0.00123 0.00986 0.02630 0.03576 1.08466 D70 3.10518 0.00196 0.00778 0.02896 0.03631 3.14149 D71 -1.08063 -0.00029 -0.01024 -0.01584 -0.02818 -1.10881 D72 0.35451 -0.00135 -0.03797 -0.05315 -0.08480 0.26971 D73 1.81525 -0.00001 0.00271 0.00083 0.00081 1.81605 D74 -3.03280 -0.00107 -0.02503 -0.03648 -0.05582 -3.08862 D75 1.07021 0.00019 0.00980 0.01527 0.02650 1.09672 D76 -0.38220 0.00143 0.04156 0.05803 0.09437 -0.28783 D77 -1.83329 -0.00002 -0.00258 -0.00021 -0.00089 -1.83417 D78 2.99749 0.00122 0.02918 0.04254 0.06698 3.06447 D79 -2.79348 0.00317 -0.05781 0.16409 0.10615 -2.68733 D80 0.51064 -0.00308 0.03027 -0.20245 -0.17216 0.33848 D81 1.38251 0.00268 -0.06191 0.16664 0.10471 1.48722 D82 -1.59655 -0.00357 0.02618 -0.19989 -0.17360 -1.77016 D83 -0.62114 0.00292 -0.05697 0.17024 0.11321 -0.50793 D84 2.68299 -0.00333 0.03111 -0.19629 -0.16510 2.51788 D85 -1.08542 0.00006 -0.00692 -0.01014 -0.01902 -1.10444 D86 0.41095 -0.00191 -0.04390 -0.06521 -0.10273 0.30823 D87 1.82692 0.00030 0.00175 0.00290 0.00241 1.82933 D88 -2.95989 -0.00167 -0.03522 -0.05218 -0.08130 -3.04119 D89 1.10197 -0.00013 0.00645 0.00869 0.01691 1.11887 D90 -0.37870 0.00177 0.04241 0.06190 0.09751 -0.28119 D91 -1.81167 -0.00035 -0.00202 -0.00389 -0.00386 -1.81553 D92 2.99084 0.00155 0.03394 0.04933 0.07675 3.06759 D93 -2.89341 -0.00612 0.08284 -0.22237 -0.13825 -3.03166 D94 0.09231 0.00047 -0.00170 0.13049 0.12750 0.21981 D95 -1.10199 -0.00025 -0.01502 -0.02458 -0.04141 -1.14340 D96 0.34496 -0.00184 -0.04873 -0.07197 -0.11516 0.22979 D97 1.87379 0.00033 0.01098 0.01229 0.02099 1.89479 D98 -2.96244 -0.00126 -0.02273 -0.03509 -0.05276 -3.01520 D99 1.12261 0.00035 0.01828 0.02634 0.04672 1.16932 D100 -0.30421 0.00170 0.04665 0.06681 0.10656 -0.19765 D101 -1.84761 -0.00035 -0.00904 -0.01286 -0.01872 -1.86633 D102 3.00876 0.00101 0.01933 0.02761 0.04112 3.04988 D103 -1.73880 0.00032 0.00614 0.01089 0.01776 -1.72104 D104 1.07613 -0.00034 0.00005 -0.00731 -0.00796 1.06818 D105 0.21674 0.00013 0.00694 0.01428 0.01911 0.23584 D106 3.03167 -0.00053 0.00085 -0.00391 -0.00661 3.02506 D107 1.68907 0.00016 0.00329 0.00410 0.00565 1.69472 D108 -1.10623 0.00076 0.01664 0.02601 0.04258 -1.06365 D109 -0.23647 -0.00006 -0.00513 -0.01103 -0.01485 -0.25132 D110 -3.03176 0.00055 0.00822 0.01087 0.02208 -3.00968 D111 -1.67055 -0.00027 -0.00562 -0.00727 -0.01206 -1.68261 D112 1.13178 -0.00064 -0.01350 -0.02125 -0.03454 1.09724 D113 0.27309 -0.00044 -0.00091 -0.00198 -0.00454 0.26855 D114 3.07543 -0.00081 -0.00880 -0.01596 -0.02703 3.04840 D115 1.67749 0.00035 0.00604 0.00766 0.01274 1.69022 D116 -1.14009 0.00065 0.01138 0.01903 0.02994 -1.11015 D117 -0.25974 0.00051 0.00172 0.00293 0.00628 -0.25346 D118 -3.07732 0.00081 0.00706 0.01430 0.02349 -3.05383 D119 -1.69573 -0.00047 -0.00622 -0.01089 -0.01564 -1.71136 D120 1.09156 -0.00104 -0.02065 -0.03361 -0.05468 1.03688 D121 0.29775 0.00034 0.01138 0.02209 0.03223 0.32998 D122 3.08504 -0.00023 -0.00305 -0.00063 -0.00682 3.07822 D123 1.76845 -0.00001 -0.00221 -0.00434 -0.00662 1.76183 D124 -1.03136 0.00058 0.00494 0.01665 0.02292 -1.00844 D125 -0.27248 -0.00046 -0.01230 -0.02598 -0.03597 -0.30845 D126 -3.07229 0.00013 -0.00516 -0.00499 -0.00642 -3.07871 D127 -0.45285 -0.00035 -0.00598 -0.00684 -0.01137 -0.46422 D128 2.36750 -0.00011 -0.01054 -0.01060 -0.01866 2.34885 D129 -2.13307 0.00107 0.01650 0.02737 0.05076 -2.08231 D130 0.68728 0.00131 0.01193 0.02361 0.04348 0.73076 D131 -0.71185 0.00094 0.03522 0.05545 0.08881 -0.62304 D132 0.76312 0.00082 0.03368 0.05546 0.09488 0.85801 D133 0.48117 0.00022 0.00286 0.00122 0.00350 0.48467 D134 -2.37749 0.00018 0.00148 0.00357 0.00393 -2.37356 D135 2.15910 -0.00116 -0.01675 -0.02973 -0.05248 2.10662 D136 -0.69955 -0.00120 -0.01813 -0.02737 -0.05206 -0.75160 D137 0.73120 -0.00083 -0.03037 -0.04913 -0.07730 0.65390 D138 -0.73777 -0.00090 -0.03105 -0.05354 -0.09000 -0.82777 D139 -1.29677 0.00206 0.02788 0.05356 0.08038 -1.21638 D140 1.50600 0.00170 0.02276 0.03913 0.05954 1.56554 D141 1.25038 -0.00155 -0.02334 -0.04253 -0.06611 1.18427 D142 -1.52313 -0.00143 -0.01195 -0.02726 -0.03821 -1.56134 D143 -0.47897 -0.00023 -0.00676 -0.00605 -0.01106 -0.49003 D144 2.39428 -0.00014 -0.00676 -0.00708 -0.01185 2.38244 D145 -2.14889 0.00105 0.01240 0.02202 0.04105 -2.10784 D146 0.72436 0.00114 0.01241 0.02098 0.04027 0.76463 D147 -0.74865 0.00120 0.03465 0.05741 0.09032 -0.65833 D148 0.71402 0.00075 0.02798 0.04994 0.08426 0.79828 D149 0.45814 0.00009 0.00479 0.00371 0.00668 0.46483 D150 -2.39420 0.00007 0.00685 0.00669 0.01129 -2.38291 D151 2.13324 -0.00111 -0.01449 -0.02502 -0.04664 2.08660 D152 -0.71910 -0.00114 -0.01244 -0.02204 -0.04204 -0.76113 D153 0.72277 -0.00111 -0.03689 -0.05893 -0.09407 0.62870 D154 -0.73595 -0.00092 -0.03301 -0.05591 -0.09540 -0.83135 D155 -0.44681 0.00021 0.00284 0.01063 0.01420 -0.43260 D156 2.40303 0.00021 0.00367 0.00582 0.01091 2.41394 D157 -2.13348 0.00151 0.02055 0.03832 0.06429 -2.06919 D158 0.71636 0.00152 0.02138 0.03351 0.06100 0.77735 D159 -0.71198 0.00105 0.03417 0.05653 0.08862 -0.62337 D160 0.72616 0.00075 0.02915 0.05027 0.08498 0.81114 D161 0.41461 -0.00001 0.00020 -0.00309 -0.00455 0.41006 D162 -2.39282 -0.00025 0.00534 0.00094 0.00379 -2.38903 D163 2.11145 -0.00129 -0.01999 -0.03302 -0.05898 2.05247 D164 -0.69598 -0.00153 -0.01485 -0.02899 -0.05064 -0.74662 D165 0.69882 -0.00115 -0.03686 -0.05979 -0.09485 0.60397 D166 -0.73893 -0.00057 -0.02722 -0.04655 -0.07935 -0.81828 D167 -1.30835 0.00219 0.02650 0.05068 0.07627 -1.23209 D168 1.49430 0.00205 0.01931 0.03980 0.05783 1.55213 D169 1.32712 -0.00200 -0.02505 -0.04805 -0.07191 1.25521 D170 -1.49035 -0.00197 -0.02068 -0.04015 -0.05940 -1.54975 D171 -1.22165 0.00168 0.02599 0.04710 0.07331 -1.14834 D172 1.54187 0.00168 0.01453 0.03261 0.04606 1.58794 D173 1.27136 -0.00249 -0.03196 -0.06322 -0.09441 1.17695 D174 -1.51721 -0.00219 -0.02594 -0.04620 -0.07019 -1.58739 Item Value Threshold Converged? Maximum Force 0.010385 0.000450 NO RMS Force 0.001961 0.000300 NO Maximum Displacement 0.651679 0.001800 NO RMS Displacement 0.119099 0.001200 NO Predicted change in Energy=-1.247298D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.252345 0.170685 -0.914472 2 16 0 -4.055815 -0.385557 -3.771682 3 52 0 -3.808514 -0.044059 2.495200 4 6 0 -4.206309 1.144506 -4.848588 5 48 0 -0.882889 -0.096846 2.524343 6 6 0 -4.086006 0.799724 -6.338515 7 48 0 -5.084777 2.470542 3.233569 8 6 0 -4.100109 2.035052 -7.233280 9 48 0 -5.312976 -2.510582 3.001627 10 8 0 -4.566346 1.761983 -8.525029 11 52 0 -1.324913 0.108951 -1.600845 12 8 0 -3.857637 3.198804 -6.868278 13 52 0 -5.721486 2.778360 -0.900459 14 52 0 -5.931168 -2.353559 -0.927102 15 1 0 -5.159115 1.623116 -4.610006 16 52 0 0.822009 2.230473 2.375749 17 1 0 -3.413939 1.830828 -4.536622 18 52 0 0.638950 -2.517899 2.126268 19 1 0 -3.134910 0.287690 -6.531492 20 48 0 -0.662012 -2.569890 -0.701263 21 1 0 -4.874604 0.113055 -6.660903 22 48 0 -0.414046 2.640882 -0.431937 23 1 0 -4.476489 2.542000 -9.117096 24 52 0 -7.921138 2.838829 3.619424 25 52 0 -3.800285 5.068941 3.138704 26 52 0 -4.139533 -5.141758 2.737294 27 52 0 -8.147793 -2.631917 3.538496 28 48 0 -3.670828 4.531431 0.061435 29 48 0 -8.087256 2.091525 0.577668 30 48 0 -8.314658 -1.675066 0.593823 31 48 0 -3.964500 -4.329739 -0.273080 32 48 0 -1.293731 3.925242 2.979871 33 48 0 -1.578059 -4.109947 2.621068 34 52 0 -1.206932 5.224605 -1.034201 35 52 0 -1.569310 -5.068320 -1.472414 36 48 0 -8.323362 0.116356 3.873428 37 52 0 -10.168168 0.322557 0.067295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.917478 0.000000 3 Te 3.445136 6.281049 0.000000 4 C 4.053112 1.877090 7.449976 0.000000 5 Cd 4.821852 7.056256 2.926247 8.182065 0.000000 6 C 5.462930 2.827444 8.878260 1.534024 9.466470 7 Cd 4.815447 7.634763 2.915004 8.237193 4.974972 8 C 6.589869 4.224213 9.952440 2.547765 10.493174 9 Cd 4.863123 7.209292 2.933191 8.729849 5.067504 10 O 7.781478 5.240885 11.192923 3.745280 11.794563 11 Te 3.007454 3.523478 4.792627 4.463480 4.153904 12 O 6.691271 4.740869 9.909253 2.901872 10.389022 13 Te 2.993082 4.585712 4.812069 4.533538 6.588482 14 Te 3.031570 3.934668 4.642370 5.530791 6.518462 15 H 4.072930 2.440252 7.422098 1.092625 8.493722 16 Te 6.388846 8.272103 5.160379 8.868729 2.888801 17 H 4.071728 2.430947 7.288169 1.093714 7.744635 18 Te 6.356049 7.834125 5.102543 9.248695 2.887206 19 H 5.728287 2.986282 9.057868 2.171219 9.339573 20 Cd 4.521803 5.071161 5.147589 6.599930 4.070537 21 H 5.780311 3.044114 9.219297 2.189747 10.017314 22 Cd 4.589908 5.794455 5.224888 6.010591 4.056422 23 H 8.541452 6.109092 11.915506 4.499571 12.465976 24 Te 6.413676 8.942361 5.146707 9.400953 7.704177 25 Te 6.373814 8.807399 5.153342 8.908585 5.964394 26 Te 6.447494 8.061961 5.114168 9.852268 6.008512 27 Te 6.546603 8.673472 5.158955 10.006990 7.761052 28 Cd 4.506291 6.246420 5.184330 5.988850 5.937969 29 Cd 4.541217 6.426920 5.152211 6.738164 7.776980 30 Cd 4.710004 6.233635 5.155652 7.378913 7.838934 31 Cd 4.555003 5.273056 5.104386 7.138704 5.936269 32 Cd 6.165712 8.473226 4.723811 8.803430 4.068598 33 Cd 6.162439 7.802410 4.639205 9.503301 4.074015 34 Te 5.901778 6.861768 6.854467 6.339797 6.409843 35 Te 5.912457 5.779067 6.782271 7.546623 6.415668 36 Cd 6.284912 8.769924 4.723250 9.699525 7.564795 37 Te 5.998658 7.252587 6.817208 7.770796 9.614021 6 7 8 9 10 6 C 0.000000 7 Cd 9.768008 0.000000 8 C 1.525398 10.522080 0.000000 9 Cd 9.985081 4.991740 11.264420 0.000000 10 O 2.436700 11.791330 1.400199 12.315684 0.000000 11 Te 5.526873 6.563936 6.567793 6.629431 7.822002 12 O 2.467466 10.202135 1.243518 11.494787 2.304679 13 Te 6.013506 4.194084 6.579209 6.585291 7.778267 14 Te 6.529258 6.426470 7.898137 3.980167 8.748081 15 H 2.194831 7.889571 2.858803 8.663030 3.962078 16 Te 10.103171 5.973576 10.798096 7.778648 12.168846 17 H 2.182125 7.973506 2.790072 8.903897 4.152129 18 Te 10.246189 7.672791 11.436310 6.015957 12.604071 19 H 1.097271 10.194275 2.115985 10.171266 2.862995 20 Cd 7.406528 7.774941 8.700187 5.945282 9.758087 21 H 1.094228 10.173617 2.149775 10.021982 2.507779 22 Cd 7.194500 5.939755 7.759662 7.894711 9.138501 23 H 3.302803 12.365842 1.986811 13.156433 0.983384 24 Te 10.864011 2.886081 11.533755 5.983342 12.645235 25 Te 10.398343 2.900103 10.810756 7.730213 12.147654 26 Te 10.847783 7.686799 12.284971 2.893083 13.216797 27 Te 11.217381 5.959037 12.417549 2.887756 13.328982 28 Cd 7.420065 4.038435 7.721985 7.805852 9.066375 29 Cd 8.093970 4.026456 8.769917 5.895048 9.765475 30 Cd 8.489016 5.881025 9.632806 3.937728 10.441102 31 Cd 7.944536 7.732750 9.432568 3.981385 10.274529 32 Cd 10.217533 4.068482 10.759044 7.587795 12.155345 33 Cd 10.519924 7.481648 11.884020 4.080735 12.947776 34 Te 7.483609 6.390337 7.548000 9.642647 8.909990 35 Te 8.027867 9.557156 9.489491 6.369780 10.265215 36 Cd 11.077273 4.054632 12.036454 4.089409 13.059288 37 Te 8.846174 6.362390 9.646366 6.341126 10.357624 11 12 13 14 15 11 Te 0.000000 12 O 6.611183 0.000000 13 Te 5.190967 6.266225 0.000000 14 Te 5.266448 8.392011 5.136270 0.000000 15 H 5.103807 3.045724 3.925760 5.474833 0.000000 16 Te 4.992338 10.406191 7.338327 8.804975 9.216480 17 H 3.993454 2.739498 4.409566 6.072410 1.759025 18 Te 4.964723 11.567275 8.812865 7.246829 9.805251 19 H 5.255408 3.018335 6.678499 6.797385 3.094007 20 Cd 2.902564 9.028950 7.364899 5.278428 7.285843 21 H 6.180979 3.255623 6.403419 6.330638 2.562696 22 Cd 2.933718 7.320935 5.329853 7.458436 6.403732 23 H 8.505656 2.423128 8.313784 9.651869 4.650181 24 Te 8.843847 11.253156 5.027073 7.182741 8.765286 25 Te 7.293305 10.180393 5.025198 8.727254 8.588518 26 Te 7.369632 12.724444 8.857996 4.940831 10.039218 27 Te 8.970891 12.676897 7.406914 4.993243 9.666209 28 Cd 5.274924 7.059158 2.864209 7.313647 5.700495 29 Cd 7.376029 8.634690 2.872885 5.164477 5.975398 30 Cd 7.540280 9.965069 5.365671 2.907678 6.922087 31 Cd 5.332199 10.009346 7.348855 2.863706 7.461402 32 Cd 5.962216 10.202322 5.998109 8.728895 8.823106 33 Cd 5.973922 12.192704 8.775985 5.884213 9.898505 34 Te 5.148293 6.720608 5.136458 8.930759 6.432485 35 Te 5.184628 10.133960 8.895959 5.166536 8.216235 36 Cd 8.885157 12.034469 6.053595 5.904927 9.178858 37 Te 9.001749 9.808047 5.171122 5.109070 6.975615 16 17 18 19 20 16 Te 0.000000 17 H 8.116887 0.000000 18 Te 4.758444 8.929246 0.000000 19 H 9.938338 2.537447 9.852419 0.000000 20 Cd 5.891843 6.453634 3.112898 6.947845 0.000000 21 H 10.890176 3.097879 10.702129 1.753220 7.775695 22 Cd 3.095056 5.148202 5.853737 7.081326 5.223617 23 H 12.659250 4.755578 13.348540 3.683354 10.559730 24 Te 8.852087 9.372939 10.207799 11.509013 10.030827 25 Te 5.477645 8.339381 8.848276 10.808135 9.107461 26 Te 8.893672 10.102143 5.485607 10.788817 5.525516 27 Te 10.268990 10.369811 8.900239 11.621436 8.603274 28 Cd 5.553021 5.338667 8.516501 7.858958 7.750061 29 Cd 9.089962 6.932807 9.989576 8.849843 8.859949 30 Cd 10.094909 7.913899 9.122821 9.025094 7.812871 31 Cd 8.541858 7.512222 5.498307 7.821546 3.766541 32 Cd 2.777330 8.085760 6.780706 10.348321 7.492434 33 Cd 6.783910 9.481339 2.773910 10.272894 3.774759 34 Te 4.970834 5.353089 8.564007 7.636128 7.820610 35 Te 8.590643 7.771118 4.932704 7.532080 2.767674 36 Cd 9.505279 9.887911 9.503416 11.628059 9.318798 37 Te 11.390922 8.312072 11.362279 9.644269 9.966140 21 22 23 24 25 21 H 0.000000 22 Cd 8.067621 0.000000 23 H 3.477234 9.588806 0.000000 24 Te 11.063288 8.532828 13.197449 0.000000 25 Te 11.033914 5.487401 12.531852 4.710194 0.000000 26 Te 10.792566 9.191994 14.130826 8.875159 10.224216 27 Te 11.057865 10.167477 14.156691 5.476036 8.852337 28 Cd 8.133938 3.797923 9.426152 5.795630 3.126542 29 Cd 8.162866 7.758818 10.355144 3.136612 5.813952 30 Cd 8.225715 9.060865 11.261311 5.448336 8.505153 31 Cd 7.833963 7.824354 11.211580 9.066142 10.000121 32 Cd 10.968133 3.750182 12.584908 6.746246 2.759725 33 Cd 10.717086 7.499964 13.799775 9.461334 9.458236 34 Te 8.440352 2.768938 9.122476 8.510507 4.915572 35 Te 8.043136 7.864415 11.171832 11.348812 11.357981 36 Cd 11.084497 9.352362 13.763571 2.763722 6.747306 37 Te 8.563548 10.038266 11.030601 4.898815 8.515378 26 27 28 29 30 26 Te 0.000000 27 Te 4.796601 0.000000 28 Cd 10.047412 9.134918 0.000000 29 Cd 8.518737 5.575040 5.071930 0.000000 30 Cd 5.834732 3.100727 7.769762 3.773484 0.000000 31 Cd 3.122878 5.908524 8.872343 7.678120 5.169399 32 Cd 9.506204 9.501924 3.812522 7.435394 9.292475 33 Cd 2.763926 6.796149 9.252287 9.219728 7.444470 34 Te 11.414281 11.437222 2.784186 7.730018 10.038710 35 Te 4.932857 8.621004 9.946069 9.896961 7.828360 36 Cd 6.814909 2.774168 7.461250 3.849555 3.736988 37 Te 8.563416 4.985988 7.741453 2.778475 2.775470 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.266035 0.000000 33 Cd 3.757593 8.048220 0.000000 34 Te 9.973414 4.220030 10.031580 0.000000 35 Te 2.778639 10.039071 4.204182 10.308621 0.000000 36 Cd 7.480707 8.044983 8.057862 10.041046 10.053661 37 Te 7.761779 10.010898 9.997941 10.273613 10.265117 36 37 36 Cd 0.000000 37 Te 4.234677 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.196050 0.026423 1.831768 2 16 0 0.416028 0.935801 4.595157 3 52 0 -0.236579 0.031455 -1.586092 4 6 0 1.593027 -0.092582 5.634663 5 48 0 1.700852 2.124530 -2.240550 6 6 0 1.680604 0.432327 7.073423 7 48 0 0.575260 -2.719562 -2.105781 8 6 0 2.707871 -0.318936 7.914355 9 48 0 -3.107560 0.623882 -1.686636 10 8 0 2.416150 -0.283635 9.283373 11 52 0 2.249845 2.222960 1.875739 12 8 0 3.643527 -1.008550 7.472410 13 52 0 1.067057 -2.828174 2.057952 14 52 0 -2.746114 0.605919 2.277045 15 1 0 1.250406 -1.129232 5.592294 16 52 0 4.547003 1.722320 -2.528334 17 1 0 2.567926 -0.054973 5.140325 18 52 0 1.064425 4.937620 -2.108464 19 1 0 1.990381 1.484962 7.072599 20 48 0 0.626967 4.436923 0.932600 21 1 0 0.709780 0.399014 7.577136 22 48 0 4.481305 0.942267 0.466089 23 1 0 3.136240 -0.684821 9.819623 24 52 0 -1.146272 -5.025408 -1.884737 25 52 0 3.321899 -3.614027 -2.363669 26 52 0 -4.153018 3.320207 -1.604330 27 52 0 -5.204396 -1.359745 -1.599228 28 48 0 3.547280 -2.735433 0.628410 29 48 0 -1.277249 -4.213439 1.142124 30 48 0 -4.131757 -1.749524 1.283831 31 48 0 -2.941543 3.280981 1.273718 32 48 0 4.226243 -1.030222 -2.713234 33 48 0 -1.660515 4.420123 -2.070056 34 52 0 5.897566 -1.336781 1.149583 35 52 0 -1.645651 5.643432 1.952187 36 48 0 -3.411655 -3.444495 -1.967878 37 52 0 -3.866037 -4.376950 2.137796 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0108857 0.0107489 0.0081437 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3398.6169954513 Hartrees. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. Warning! Te atom 25 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. Warning! Te atom 35 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13206 LenP2D= 32874. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7529 S= 0.5015 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.39091247 A.U. after 19 cycles Convg = 0.4910D-08 -V/T = 2.2146 = 0.0000 = 0.0000 = 0.5000 = 0.7529 S= 0.5014 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13206 LenP2D= 32874. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.004578324 -0.000798512 -0.003660451 2 16 0.001603520 -0.003313048 0.003206411 3 52 0.001511134 0.001284811 0.002926056 4 6 0.001068970 0.004874485 -0.000899333 5 48 0.001828859 -0.000685339 -0.001387474 6 6 0.003922840 0.000356280 -0.008537339 7 48 -0.001250840 0.003308435 -0.000726411 8 6 -0.017902510 0.008796063 0.004818738 9 48 -0.000913999 -0.002718254 -0.002001325 10 8 0.009214855 -0.006936316 0.005481841 11 52 -0.000484867 0.000914787 0.000692130 12 8 0.005881416 -0.005488714 -0.003409114 13 52 0.001272580 -0.002696013 -0.001501302 14 52 -0.000225727 0.002497175 0.001285491 15 1 -0.001261085 0.000737313 -0.000437868 16 52 -0.002413497 -0.000118488 -0.000486856 17 1 0.000384178 0.001308152 -0.000585128 18 52 -0.002174920 0.000705151 -0.000306922 19 1 0.001045968 -0.002283331 0.000967692 20 48 0.002604105 0.003563380 0.001268849 21 1 -0.000797053 0.000761639 -0.000813161 22 48 0.001292144 -0.004673674 0.000506334 23 1 -0.001606124 0.002539825 0.001826167 24 52 0.001695609 -0.001237834 -0.000684785 25 52 -0.000247572 -0.002465152 -0.000630888 26 52 0.000293004 0.001931047 -0.000040908 27 52 0.000928760 0.001788630 -0.000501995 28 48 -0.002336190 0.000427410 0.002782475 29 48 0.001586180 0.002411312 0.002341751 30 48 0.003485036 -0.003631005 0.000079215 31 48 -0.003707016 -0.000590918 0.002273115 32 48 0.001712591 0.002541907 -0.002903445 33 48 0.001228785 -0.002464438 -0.002772879 34 52 0.001621191 0.002202869 0.001347523 35 52 0.001470042 -0.002611429 0.001108660 36 48 -0.003263292 -0.000242537 -0.002432232 37 52 -0.002488750 0.000004332 0.001807367 ------------------------------------------------------------------- Cartesian Forces: Max 0.017902510 RMS 0.003218572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008422502 RMS 0.001323078 Search for a local minimum. Step number 8 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.43D-03 DEPred=-1.25D-02 R= 5.96D-01 SS= 1.41D+00 RLast= 8.93D-01 DXNew= 3.9601D+00 2.6800D+00 Trust test= 5.96D-01 RLast= 8.93D-01 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.00386 0.00420 Eigenvalues --- 0.00435 0.00635 0.00837 0.01149 0.01304 Eigenvalues --- 0.01324 0.01463 0.01795 0.01926 0.02031 Eigenvalues --- 0.02107 0.02513 0.02678 0.02711 0.03008 Eigenvalues --- 0.03240 0.03260 0.03353 0.03395 0.04205 Eigenvalues --- 0.04669 0.04814 0.04928 0.05142 0.05200 Eigenvalues --- 0.05244 0.05680 0.05767 0.05878 0.06270 Eigenvalues --- 0.06312 0.06418 0.06522 0.06678 0.06754 Eigenvalues --- 0.06897 0.06962 0.06998 0.07028 0.07121 Eigenvalues --- 0.07137 0.07186 0.07217 0.07349 0.07468 Eigenvalues --- 0.07623 0.07651 0.07790 0.07818 0.07886 Eigenvalues --- 0.07939 0.07980 0.08098 0.08187 0.08372 Eigenvalues --- 0.08432 0.08542 0.08634 0.09117 0.09453 Eigenvalues --- 0.09463 0.09568 0.09980 0.10176 0.10380 Eigenvalues --- 0.10481 0.11535 0.12051 0.12230 0.12293 Eigenvalues --- 0.12533 0.12643 0.13139 0.13831 0.13849 Eigenvalues --- 0.14189 0.15097 0.15714 0.15809 0.15989 Eigenvalues --- 0.16416 0.17135 0.17268 0.17872 0.18113 Eigenvalues --- 0.21873 0.22040 0.22283 0.25003 0.25207 Eigenvalues --- 0.26220 0.28535 0.29508 0.36306 0.37230 Eigenvalues --- 0.37237 0.37274 0.45413 0.54762 0.81792 RFO step: Lambda=-6.59790220D-03 EMin= 2.34213978D-03 Quartic linear search produced a step of -0.07067. Iteration 1 RMS(Cart)= 0.04313898 RMS(Int)= 0.00137562 Iteration 2 RMS(Cart)= 0.00166551 RMS(Int)= 0.00032836 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00032833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.51323 -0.00175 -0.00306 -0.02080 -0.02386 5.48937 R2 6.51036 0.00142 -0.01123 0.04755 0.03631 6.54667 R3 5.68326 -0.00014 0.00198 -0.01164 -0.00980 5.67346 R4 5.65611 -0.00198 0.00084 -0.03388 -0.03317 5.62293 R5 5.72884 -0.00089 0.00359 -0.03210 -0.02869 5.70014 R6 3.54719 0.00474 -0.00083 0.02253 0.02170 3.56889 R7 5.52981 0.00110 0.00067 0.00483 0.00568 5.53548 R8 5.50856 0.00163 0.00092 0.01024 0.01141 5.51997 R9 5.54293 0.00167 0.00027 0.01604 0.01655 5.55948 R10 2.89889 0.00015 -0.00167 0.01011 0.00844 2.90732 R11 2.06476 0.00133 -0.00144 0.01166 0.01022 2.07499 R12 2.06682 0.00093 -0.00085 0.00700 0.00615 2.07297 R13 5.45904 -0.00017 0.00042 -0.01290 -0.01248 5.44656 R14 5.45603 -0.00034 0.00029 -0.01389 -0.01356 5.44247 R15 2.88258 -0.00595 -0.00002 -0.02129 -0.02131 2.86128 R16 2.07354 0.00180 -0.00132 0.01063 0.00931 2.08285 R17 2.06779 0.00033 -0.00167 0.00987 0.00820 2.07599 R18 5.45390 -0.00063 -0.00028 -0.01370 -0.01392 5.43998 R19 5.48040 -0.00087 -0.00047 -0.01687 -0.01731 5.46309 R20 2.64599 -0.00842 0.00032 -0.01964 -0.01931 2.62668 R21 2.34991 -0.00499 0.00025 -0.00616 -0.00591 2.34400 R22 5.46713 -0.00043 0.00005 -0.01453 -0.01443 5.45270 R23 5.45707 0.00005 0.00034 -0.00971 -0.00937 5.44769 R24 1.85833 0.00077 -0.00130 0.00802 0.00672 1.86504 R25 5.48505 -0.00045 0.00052 -0.00867 -0.00815 5.47690 R26 5.54392 -0.00181 0.00003 -0.02654 -0.02651 5.51742 R27 5.41257 0.00066 0.00195 0.00347 0.00545 5.41802 R28 5.42897 0.00055 0.00178 0.00161 0.00341 5.43238 R29 5.49472 -0.00211 0.00067 -0.03047 -0.02982 5.46490 R30 5.41162 0.00006 0.00162 -0.00121 0.00038 5.41201 R31 5.84881 -0.00245 -0.00371 -0.02947 -0.03315 5.81566 R32 5.24839 -0.00030 0.00054 -0.00217 -0.00184 5.24656 R33 5.88253 -0.00243 -0.00410 -0.02721 -0.03124 5.85129 R34 5.24193 0.00003 0.00032 0.00102 0.00110 5.24303 R35 5.23014 0.00205 -0.00025 0.03147 0.03138 5.26153 R36 5.23253 0.00167 0.00044 0.02047 0.02103 5.25356 R37 5.92734 -0.00240 -0.00468 -0.02428 -0.02893 5.89841 R38 5.22268 0.00016 0.00065 0.00311 0.00354 5.22622 R39 5.90831 -0.00240 -0.00445 -0.02515 -0.02961 5.87870 R40 5.21512 0.00022 0.00056 0.00464 0.00500 5.22013 R41 5.90138 -0.00233 -0.00459 -0.02148 -0.02606 5.87532 R42 5.22306 0.00021 0.00055 0.00289 0.00320 5.22626 R43 5.85952 -0.00235 -0.00413 -0.02572 -0.02981 5.82971 R44 5.24242 -0.00025 0.00067 -0.00255 -0.00210 5.24031 R45 5.26135 0.00169 0.00029 0.02115 0.02157 5.28292 R46 5.25056 0.00167 0.00027 0.02144 0.02183 5.27239 R47 5.24488 0.00163 0.00047 0.02049 0.02104 5.26592 R48 5.25087 0.00199 -0.00022 0.02964 0.02955 5.28042 A1 2.81989 -0.00007 -0.00093 -0.00027 -0.00151 2.81838 A2 1.27344 -0.00027 0.00276 -0.01867 -0.01601 1.25743 A3 1.77599 -0.00002 0.00086 -0.00293 -0.00224 1.77375 A4 1.44494 0.00045 -0.00209 0.01900 0.01698 1.46192 A5 1.67015 -0.00002 -0.00110 0.00057 -0.00046 1.66969 A6 1.68394 0.00004 0.00027 0.00020 0.00049 1.68443 A7 1.59436 -0.00025 0.00022 -0.00153 -0.00125 1.59311 A8 2.09063 0.00009 -0.00163 0.00548 0.00382 2.09445 A9 2.11882 -0.00019 0.00305 -0.01167 -0.00862 2.11020 A10 2.04164 0.00017 -0.00122 0.00630 0.00508 2.04672 A11 1.98346 -0.00179 0.00435 -0.02951 -0.02515 1.95830 A12 1.71104 -0.00022 0.00272 -0.01372 -0.01109 1.69994 A13 1.71178 -0.00015 0.00149 -0.01013 -0.00869 1.70309 A14 1.72867 -0.00018 0.00256 -0.01880 -0.01633 1.71234 A15 2.03843 0.00017 -0.00108 0.00749 0.00641 2.04483 A16 2.08968 -0.00038 -0.00076 0.00128 0.00033 2.09001 A17 2.04553 0.00048 -0.00182 0.01223 0.01035 2.05587 A18 1.94736 -0.00152 -0.00183 -0.00078 -0.00260 1.94476 A19 1.87727 0.00091 -0.00122 0.00931 0.00803 1.88530 A20 1.86479 0.00135 -0.00192 0.02035 0.01840 1.88319 A21 1.95942 -0.00035 0.00183 -0.01425 -0.01243 1.94700 A22 1.94041 -0.00027 0.00202 -0.01318 -0.01116 1.92926 A23 1.86984 0.00004 0.00082 0.00089 0.00160 1.87144 A24 2.18341 -0.00041 -0.00103 0.00023 -0.00077 2.18264 A25 2.14211 0.00004 -0.00148 0.00640 0.00495 2.14706 A26 1.93627 0.00039 0.00211 -0.00390 -0.00191 1.93436 A27 1.96814 -0.00418 -0.00094 -0.01588 -0.01684 1.95131 A28 1.92162 -0.00013 -0.00037 0.00393 0.00358 1.92520 A29 1.95054 0.00191 0.00029 0.00084 0.00109 1.95162 A30 1.85747 0.00311 0.00139 0.00605 0.00745 1.86492 A31 1.90575 0.00009 -0.00029 0.00180 0.00146 1.90720 A32 1.85462 -0.00054 0.00002 0.00473 0.00472 1.85934 A33 2.18246 -0.00053 -0.00042 -0.00342 -0.00385 2.17861 A34 2.17815 -0.00033 -0.00069 -0.00055 -0.00122 2.17692 A35 1.90215 0.00089 0.00081 0.00645 0.00720 1.90935 A36 1.96740 -0.00639 -0.00029 -0.02074 -0.02399 1.94341 A37 2.19434 0.00370 -0.00063 0.01755 0.01396 2.20830 A38 2.11557 0.00329 0.00050 0.01746 0.01501 2.13059 A39 2.14238 0.00022 -0.00146 0.00701 0.00552 2.14790 A40 2.17844 -0.00071 -0.00045 -0.00377 -0.00425 2.17419 A41 1.95729 0.00054 0.00134 0.00013 0.00124 1.95853 A42 1.95015 -0.00387 -0.00079 -0.02298 -0.02377 1.92638 A43 1.74215 0.00036 -0.00173 0.01483 0.01303 1.75519 A44 1.76560 0.00015 0.00115 0.00293 0.00410 1.76970 A45 2.21696 -0.00110 -0.00026 -0.00986 -0.01008 2.20688 A46 1.75524 0.00019 0.00005 0.00496 0.00500 1.76023 A47 1.77044 0.00010 -0.00012 0.00394 0.00377 1.77422 A48 2.16895 -0.00128 -0.00088 -0.01113 -0.01189 2.15706 A49 1.83120 0.00034 0.00027 0.00676 0.00704 1.83824 A50 1.76535 0.00063 -0.00255 0.02034 0.01775 1.78311 A51 2.21995 -0.00124 -0.00005 -0.01292 -0.01297 2.20698 A52 1.48850 -0.00013 0.00000 -0.00096 -0.00097 1.48753 A53 1.60163 0.00080 0.00473 -0.00779 -0.00332 1.59831 A54 1.38185 0.00067 0.00442 -0.01277 -0.00832 1.37353 A55 1.48966 -0.00026 -0.00065 0.00149 0.00088 1.49054 A56 1.60621 0.00073 0.00430 -0.00732 -0.00325 1.60296 A57 1.38820 0.00070 0.00523 -0.01475 -0.00951 1.37869 A58 1.94072 0.00097 0.00110 0.00256 0.00350 1.94423 A59 2.30759 0.00073 -0.00410 0.02228 0.01779 2.32538 A60 1.98796 -0.00187 0.00326 -0.03146 -0.02785 1.96011 A61 1.95088 0.00094 0.00053 0.00585 0.00631 1.95720 A62 2.25202 0.00100 -0.00415 0.02487 0.02042 2.27244 A63 2.02128 -0.00205 0.00412 -0.03662 -0.03225 1.98903 A64 1.46258 -0.00020 0.00047 -0.00185 -0.00139 1.46118 A65 1.60041 0.00071 0.00440 -0.00609 -0.00204 1.59837 A66 1.41691 0.00009 0.00632 -0.02663 -0.02015 1.39676 A67 1.46711 -0.00011 0.00000 -0.00023 -0.00025 1.46686 A68 1.60365 0.00083 0.00440 -0.00626 -0.00211 1.60155 A69 1.40453 0.00021 0.00614 -0.02419 -0.01804 1.38649 A70 1.44479 -0.00057 0.00043 -0.00697 -0.00654 1.43825 A71 1.61102 0.00058 0.00430 -0.00811 -0.00410 1.60692 A72 1.38009 0.00041 0.00569 -0.01743 -0.01166 1.36843 A73 1.43367 -0.00032 0.00142 -0.00841 -0.00703 1.42664 A74 1.61376 0.00073 0.00466 -0.00855 -0.00423 1.60953 A75 1.37509 0.00042 0.00469 -0.01500 -0.01008 1.36501 A76 1.98900 0.00090 0.00060 0.00528 0.00582 1.99482 A77 2.28342 0.00044 -0.00269 0.01396 0.01103 2.29446 A78 1.96185 -0.00143 0.00237 -0.02341 -0.02082 1.94102 A79 1.98054 0.00099 0.00024 0.00722 0.00738 1.98792 A80 2.31100 0.00043 -0.00258 0.01290 0.01009 2.32109 A81 1.94925 -0.00149 0.00250 -0.02343 -0.02068 1.92857 A82 1.96127 0.00101 0.00004 0.00716 0.00713 1.96840 A83 2.23463 0.00088 -0.00403 0.02439 0.02002 2.25466 A84 2.02440 -0.00202 0.00453 -0.03875 -0.03397 1.99043 A85 1.94024 0.00109 0.00093 0.00424 0.00495 1.94519 A86 2.31425 0.00036 -0.00384 0.01769 0.01340 2.32766 A87 1.97716 -0.00165 0.00326 -0.03061 -0.02702 1.95014 A88 2.84835 -0.00101 -0.01156 0.03414 0.02215 2.87050 A89 2.86669 -0.00104 -0.01082 0.03209 0.02084 2.88754 A90 1.50625 0.00004 -0.00103 0.00674 0.00555 1.51180 A91 1.49309 0.00022 0.00093 0.00512 0.00582 1.49890 A92 2.84239 -0.00051 -0.01204 0.04029 0.02779 2.87018 A93 1.49395 0.00005 -0.00091 0.00644 0.00534 1.49929 D1 -2.60187 0.00079 -0.00204 0.05308 0.05098 -2.55089 D2 -1.66380 -0.00020 0.00602 -0.01758 -0.01159 -1.67539 D3 0.39277 -0.00012 0.00440 -0.01251 -0.00810 0.38467 D4 2.41996 0.00012 0.00275 -0.00273 0.00008 2.42004 D5 0.90394 -0.00105 0.00687 -0.06760 -0.06071 0.84323 D6 2.97520 -0.00096 0.00685 -0.06552 -0.05863 2.91657 D7 -1.22500 -0.00054 0.00606 -0.06016 -0.05402 -1.27902 D8 0.01746 -0.00006 -0.00131 0.00285 0.00149 0.01895 D9 2.08873 0.00003 -0.00133 0.00493 0.00357 2.09230 D10 -2.11147 0.00045 -0.00212 0.01029 0.00818 -2.10329 D11 -2.09287 -0.00016 0.00051 -0.00290 -0.00241 -2.09529 D12 -0.02161 -0.00007 0.00049 -0.00082 -0.00034 -0.02195 D13 2.06138 0.00035 -0.00030 0.00454 0.00427 2.06565 D14 2.14224 -0.00029 0.00169 -0.00907 -0.00741 2.13483 D15 -2.06968 -0.00020 0.00167 -0.00699 -0.00533 -2.07501 D16 0.01331 0.00022 0.00088 -0.00163 -0.00072 0.01258 D17 -1.74376 -0.00073 0.00284 -0.01808 -0.01534 -1.75909 D18 2.25180 0.00026 0.00338 -0.01457 -0.01142 2.24038 D19 1.13871 -0.00059 0.00062 -0.00457 -0.00381 1.13489 D20 -1.14893 0.00040 0.00116 -0.00107 0.00010 -1.14882 D21 2.89842 -0.00053 -0.00003 -0.00284 -0.00272 2.89570 D22 0.61078 0.00046 0.00051 0.00066 0.00120 0.61199 D23 -0.52080 -0.00025 0.00062 -0.00132 -0.00074 -0.52154 D24 -2.80843 0.00074 0.00116 0.00219 0.00318 -2.80525 D25 -1.95417 -0.00030 -0.00304 0.01724 0.01437 -1.93980 D26 2.08668 0.00099 -0.00205 0.02584 0.02385 2.11053 D27 1.14081 -0.00059 -0.00105 -0.00346 -0.00447 1.13634 D28 -1.10152 0.00069 -0.00006 0.00514 0.00502 -1.09651 D29 -0.61104 -0.00061 0.00042 -0.00545 -0.00506 -0.61610 D30 -2.85337 0.00067 0.00141 0.00315 0.00442 -2.84895 D31 2.79616 -0.00083 -0.00086 -0.00410 -0.00484 2.79133 D32 0.55383 0.00046 0.00013 0.00450 0.00465 0.55848 D33 -2.30783 -0.00049 -0.00133 -0.00327 -0.00454 -2.31236 D34 1.64288 0.00041 -0.00005 -0.00315 -0.00330 1.63958 D35 1.13977 -0.00036 -0.00101 0.00261 0.00165 1.14142 D36 -1.19271 0.00054 0.00027 0.00274 0.00289 -1.18983 D37 2.84157 -0.00056 -0.00185 0.00111 -0.00054 2.84103 D38 0.50909 0.00034 -0.00057 0.00124 0.00070 0.50979 D39 -0.57020 -0.00030 -0.00130 0.00257 0.00127 -0.56893 D40 -2.90268 0.00061 -0.00002 0.00270 0.00251 -2.90018 D41 3.13412 0.00010 0.00004 -0.00070 -0.00065 3.13347 D42 -0.99289 -0.00069 0.00036 -0.01268 -0.01241 -1.00530 D43 1.00988 0.00046 -0.00016 0.00273 0.00266 1.01255 D44 1.44024 0.00000 -0.00032 0.00532 0.00496 1.44520 D45 -1.46028 -0.00018 0.00148 -0.00934 -0.00779 -1.46807 D46 -0.36291 0.00026 -0.00323 0.02258 0.01946 -0.34346 D47 3.01976 0.00008 -0.00143 0.00791 0.00670 3.02646 D48 -3.00555 -0.00047 0.00423 -0.02533 -0.02126 -3.02681 D49 0.37713 -0.00065 0.00602 -0.04000 -0.03402 0.34311 D50 1.46830 0.00025 -0.00136 0.00892 0.00749 1.47579 D51 -1.43340 -0.00009 0.00019 -0.00626 -0.00602 -1.43942 D52 -3.01218 -0.00005 0.00229 -0.01048 -0.00844 -3.02062 D53 0.36930 -0.00039 0.00384 -0.02567 -0.02195 0.34735 D54 -0.35669 0.00041 -0.00461 0.03303 0.02857 -0.32813 D55 3.02479 0.00007 -0.00306 0.01785 0.01506 3.03985 D56 1.49061 0.00037 -0.00245 0.02206 0.01959 1.51020 D57 -1.53427 -0.00019 0.00237 -0.01654 -0.01406 -1.54833 D58 -0.33691 0.00087 -0.00709 0.04993 0.04292 -0.29399 D59 2.92140 0.00031 -0.00227 0.01132 0.00927 2.93067 D60 -2.97757 0.00023 0.00014 0.00317 0.00307 -2.97450 D61 0.28074 -0.00033 0.00497 -0.03544 -0.03058 0.25016 D62 -3.06682 -0.00110 -0.00110 -0.00064 -0.00172 -3.06854 D63 -0.99523 0.00004 -0.00020 -0.00061 -0.00080 -0.99603 D64 1.06161 0.00048 -0.00024 0.00834 0.00810 1.06971 D65 1.10750 -0.00095 0.00051 -0.00205 -0.00152 1.10598 D66 -3.10409 0.00019 0.00141 -0.00201 -0.00060 -3.10469 D67 -1.04726 0.00063 0.00137 0.00694 0.00830 -1.03896 D68 -0.98694 -0.00058 -0.00343 0.01574 0.01231 -0.97462 D69 1.08466 0.00056 -0.00253 0.01578 0.01324 1.09789 D70 3.14149 0.00100 -0.00257 0.02473 0.02214 -3.11956 D71 -1.10881 -0.00048 0.00199 -0.01761 -0.01555 -1.12436 D72 0.26971 0.00011 0.00599 -0.02979 -0.02366 0.24605 D73 1.81605 -0.00035 -0.00006 -0.00324 -0.00331 1.81275 D74 -3.08862 0.00024 0.00394 -0.01542 -0.01141 -3.10003 D75 1.09672 0.00053 -0.00187 0.01789 0.01597 1.11268 D76 -0.28783 -0.00010 -0.00667 0.03198 0.02519 -0.26264 D77 -1.83417 0.00047 0.00006 0.00478 0.00483 -1.82934 D78 3.06447 -0.00016 -0.00473 0.01887 0.01405 3.07852 D79 -2.68733 -0.00321 -0.00750 -0.09177 -0.09930 -2.78663 D80 0.33848 0.00276 0.01217 0.04921 0.06136 0.39984 D81 1.48722 -0.00264 -0.00740 -0.09123 -0.09862 1.38859 D82 -1.77016 0.00333 0.01227 0.04975 0.06204 -1.70812 D83 -0.50793 -0.00366 -0.00800 -0.10071 -0.10872 -0.61665 D84 2.51788 0.00231 0.01167 0.04027 0.05194 2.56983 D85 -1.10444 -0.00028 0.00134 -0.01249 -0.01101 -1.11546 D86 0.30823 -0.00028 0.00726 -0.03869 -0.03114 0.27709 D87 1.82933 -0.00010 -0.00017 0.00006 -0.00003 1.82930 D88 -3.04119 -0.00010 0.00575 -0.02615 -0.02015 -3.06134 D89 1.11887 0.00023 -0.00119 0.01100 0.00971 1.12858 D90 -0.28119 0.00012 -0.00689 0.03467 0.02764 -0.25355 D91 -1.81553 0.00008 0.00027 -0.00108 -0.00087 -1.81641 D92 3.06759 -0.00003 -0.00542 0.02258 0.01706 3.08465 D93 -3.03166 0.00051 0.00977 -0.03893 -0.02931 -3.06097 D94 0.21981 -0.00522 -0.00901 -0.17289 -0.18175 0.03806 D95 -1.14340 -0.00059 0.00293 -0.02960 -0.02666 -1.17006 D96 0.22979 -0.00029 0.00814 -0.04655 -0.03830 0.19150 D97 1.89479 -0.00017 -0.00148 0.00429 0.00288 1.89767 D98 -3.01520 0.00013 0.00373 -0.01266 -0.00876 -3.02396 D99 1.16932 0.00046 -0.00330 0.02702 0.02358 1.19290 D100 -0.19765 0.00017 -0.00753 0.04152 0.03365 -0.16401 D101 -1.86633 -0.00004 0.00132 -0.00847 -0.00718 -1.87351 D102 3.04988 -0.00033 -0.00291 0.00604 0.00289 3.05277 D103 -1.72104 0.00030 -0.00125 0.01002 0.00871 -1.71233 D104 1.06818 -0.00070 0.00056 -0.02122 -0.02096 1.04722 D105 0.23584 0.00027 -0.00135 0.02222 0.02065 0.25649 D106 3.02506 -0.00072 0.00047 -0.00901 -0.00902 3.01604 D107 1.69472 -0.00020 -0.00040 -0.00251 -0.00286 1.69186 D108 -1.06365 0.00062 -0.00301 0.02466 0.02191 -1.04173 D109 -0.25132 -0.00026 0.00105 -0.02015 -0.01888 -0.27020 D110 -3.00968 0.00056 -0.00156 0.00702 0.00589 -3.00379 D111 -1.68261 0.00016 0.00085 0.00145 0.00220 -1.68040 D112 1.09724 -0.00045 0.00244 -0.01847 -0.01626 1.08098 D113 0.26855 -0.00016 0.00032 0.00532 0.00545 0.27401 D114 3.04840 -0.00077 0.00191 -0.01461 -0.01301 3.03539 D115 1.69022 -0.00009 -0.00090 -0.00107 -0.00185 1.68838 D116 -1.11015 0.00042 -0.00212 0.01653 0.01465 -1.09550 D117 -0.25346 0.00019 -0.00044 -0.00535 -0.00561 -0.25907 D118 -3.05383 0.00070 -0.00166 0.01225 0.01088 -3.04295 D119 -1.71136 0.00001 0.00110 0.00013 0.00121 -1.71016 D120 1.03688 -0.00086 0.00386 -0.03073 -0.02716 1.00972 D121 0.32998 0.00040 -0.00228 0.02704 0.02451 0.35448 D122 3.07822 -0.00046 0.00048 -0.00381 -0.00386 3.07436 D123 1.76183 -0.00012 0.00047 -0.00944 -0.00897 1.75285 D124 -1.00844 0.00086 -0.00162 0.02782 0.02649 -0.98195 D125 -0.30845 -0.00043 0.00254 -0.03049 -0.02768 -0.33613 D126 -3.07871 0.00055 0.00045 0.00678 0.00778 -3.07093 D127 -0.46422 0.00039 0.00080 0.00616 0.00689 -0.45733 D128 2.34885 0.00031 0.00132 -0.00390 -0.00262 2.34622 D129 -2.08231 -0.00040 -0.00359 0.01277 0.00932 -2.07298 D130 0.73076 -0.00048 -0.00307 0.00271 -0.00019 0.73057 D131 -0.62304 0.00082 -0.00628 0.07463 0.06850 -0.55453 D132 0.85801 0.00056 -0.00671 0.07455 0.06778 0.92579 D133 0.48467 -0.00036 -0.00025 -0.00950 -0.00965 0.47501 D134 -2.37356 0.00000 -0.00028 0.00529 0.00496 -2.36860 D135 2.10662 0.00038 0.00371 -0.01592 -0.01228 2.09434 D136 -0.75160 0.00073 0.00368 -0.00113 0.00233 -0.74928 D137 0.65390 -0.00080 0.00546 -0.06851 -0.06318 0.59072 D138 -0.82777 -0.00043 0.00636 -0.07064 -0.06422 -0.89199 D139 -1.21638 0.00160 -0.00568 0.04994 0.04446 -1.17192 D140 1.56554 0.00103 -0.00421 0.02361 0.01952 1.58506 D141 1.18427 -0.00146 0.00467 -0.04047 -0.03597 1.14830 D142 -1.56134 -0.00118 0.00270 -0.02067 -0.01804 -1.57939 D143 -0.49003 0.00047 0.00078 0.00702 0.00771 -0.48232 D144 2.38244 0.00035 0.00084 -0.00083 -0.00012 2.38232 D145 -2.10784 -0.00027 -0.00290 0.00983 0.00719 -2.10065 D146 0.76463 -0.00039 -0.00285 0.00198 -0.00064 0.76399 D147 -0.65833 0.00095 -0.00638 0.07577 0.06961 -0.58872 D148 0.79828 0.00064 -0.00595 0.07360 0.06758 0.86585 D149 0.46483 -0.00050 -0.00047 -0.00686 -0.00723 0.45760 D150 -2.38291 -0.00031 -0.00080 0.00251 0.00184 -2.38106 D151 2.08660 0.00034 0.00330 -0.01047 -0.00729 2.07931 D152 -0.76113 0.00053 0.00297 -0.00111 0.00178 -0.75935 D153 0.62870 -0.00092 0.00665 -0.07668 -0.07021 0.55849 D154 -0.83135 -0.00067 0.00674 -0.07628 -0.06941 -0.90076 D155 -0.43260 0.00056 -0.00100 0.01799 0.01683 -0.41577 D156 2.41394 0.00011 -0.00077 -0.00215 -0.00296 2.41098 D157 -2.06919 -0.00009 -0.00454 0.02249 0.01802 -2.05117 D158 0.77735 -0.00054 -0.00431 0.00235 -0.00176 0.77559 D159 -0.62337 0.00101 -0.00626 0.07628 0.07015 -0.55322 D160 0.81114 0.00034 -0.00601 0.06962 0.06354 0.87468 D161 0.41006 -0.00065 0.00032 -0.01315 -0.01276 0.39730 D162 -2.38903 -0.00050 -0.00027 -0.00018 -0.00044 -2.38947 D163 2.05247 0.00010 0.00417 -0.01792 -0.01404 2.03843 D164 -0.74662 0.00025 0.00358 -0.00495 -0.00172 -0.74834 D165 0.60397 -0.00092 0.00670 -0.07845 -0.07193 0.53204 D166 -0.81828 -0.00047 0.00561 -0.07053 -0.06490 -0.88318 D167 -1.23209 0.00182 -0.00539 0.04507 0.03972 -1.19237 D168 1.55213 0.00158 -0.00409 0.02989 0.02579 1.57792 D169 1.25521 -0.00167 0.00508 -0.04376 -0.03870 1.21651 D170 -1.54975 -0.00152 0.00420 -0.03077 -0.02655 -1.57630 D171 -1.14834 0.00158 -0.00518 0.04424 0.03924 -1.10910 D172 1.58794 0.00129 -0.00326 0.02171 0.01853 1.60647 D173 1.17695 -0.00197 0.00667 -0.05820 -0.05162 1.12533 D174 -1.58739 -0.00142 0.00496 -0.02615 -0.02124 -1.60863 Item Value Threshold Converged? Maximum Force 0.008423 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.242555 0.001800 NO RMS Displacement 0.044190 0.001200 NO Predicted change in Energy=-4.133804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.278128 0.141948 -0.927848 2 16 0 -4.055037 -0.414159 -3.770229 3 52 0 -3.810654 -0.033517 2.500329 4 6 0 -4.217382 1.148653 -4.818072 5 48 0 -0.881989 -0.088287 2.479402 6 6 0 -4.085143 0.835516 -6.318542 7 48 0 -5.092025 2.498154 3.194027 8 6 0 -4.112170 2.093916 -7.160126 9 48 0 -5.313551 -2.513220 2.997756 10 8 0 -4.447784 1.813226 -8.479451 11 52 0 -1.360009 0.063742 -1.629326 12 8 0 -3.830886 3.241241 -6.781846 13 52 0 -5.741619 2.732678 -0.936634 14 52 0 -5.932812 -2.379915 -0.899304 15 1 0 -5.184796 1.613720 -4.586760 16 52 0 0.815827 2.232717 2.285948 17 1 0 -3.435722 1.849913 -4.500925 18 52 0 0.639780 -2.504504 2.104299 19 1 0 -3.123975 0.335813 -6.521737 20 48 0 -0.661995 -2.592559 -0.703748 21 1 0 -4.872286 0.151380 -6.663811 22 48 0 -0.428581 2.592463 -0.505670 23 1 0 -4.389296 2.630161 -9.030127 24 52 0 -7.920718 2.854042 3.592554 25 52 0 -3.808452 5.085004 3.059165 26 52 0 -4.135727 -5.138371 2.780699 27 52 0 -8.139204 -2.629223 3.556988 28 48 0 -3.698134 4.510297 0.003828 29 48 0 -8.096398 2.074601 0.575248 30 48 0 -8.306867 -1.719177 0.614094 31 48 0 -3.986693 -4.371060 -0.228526 32 48 0 -1.308395 3.928589 2.851517 33 48 0 -1.583599 -4.088206 2.600574 34 52 0 -1.209488 5.201065 -1.066161 35 52 0 -1.557463 -5.142300 -1.373958 36 48 0 -8.308901 0.125670 3.824567 37 52 0 -10.190728 0.280989 0.149808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.904850 0.000000 3 Te 3.464349 6.286852 0.000000 4 C 4.018829 1.888575 7.424416 0.000000 5 Cd 4.816235 7.016574 2.929252 8.118374 0.000000 6 C 5.438553 2.838396 8.865836 1.538490 9.408370 7 Cd 4.817052 7.619565 2.921042 8.171896 4.992471 8 C 6.532918 4.217239 9.896528 2.527807 10.397912 9 Cd 4.851019 7.196911 2.941949 8.700464 5.078163 10 O 7.736191 5.224200 11.152217 3.728328 11.680201 11 Te 3.002267 3.474914 4.803037 4.416980 4.139235 12 O 6.638896 4.741522 9.842928 2.895637 10.273873 13 Te 2.975528 4.558114 4.815929 4.460717 6.575952 14 Te 3.016387 3.953789 4.643990 5.545290 6.494461 15 H 4.046702 2.460766 7.404626 1.098035 8.446397 16 Te 6.375593 8.210271 5.156171 8.773568 2.882198 17 H 4.048910 2.458351 7.259851 1.096968 7.681350 18 Te 6.354797 7.805185 5.105779 9.211775 2.880032 19 H 5.715002 3.000022 9.055694 2.181450 9.285842 20 Cd 4.539182 5.065715 5.169996 6.600388 4.056133 21 H 5.766662 3.059502 9.227281 2.197773 9.978891 22 Cd 4.582824 5.731343 5.231655 5.919157 4.037655 23 H 8.476467 6.086555 11.848267 4.468314 12.335332 24 Te 6.407648 8.935055 5.140387 9.346747 7.709742 25 Te 6.367940 8.771671 5.148937 8.815494 5.971871 26 Te 6.454097 8.077088 5.122872 9.862792 6.015059 27 Te 6.534604 8.676119 5.156604 9.989728 7.764323 28 Cd 4.504096 6.214591 5.185694 5.900931 5.933474 29 Cd 4.535816 6.435036 5.149534 6.707611 7.768628 30 Cd 4.698096 6.245272 5.158999 7.379483 7.827388 31 Cd 4.576158 5.310875 5.127564 7.182227 5.942576 32 Cd 6.118951 8.381588 4.699246 8.660996 4.056548 33 Cd 6.132247 7.758463 4.627129 9.455042 4.062794 34 Te 5.918644 6.851268 6.847391 6.288586 6.376168 35 Te 5.960228 5.859634 6.796075 7.649392 6.391220 36 Cd 6.231600 8.721680 4.691820 9.616768 7.550780 37 Te 6.011615 7.314139 6.806557 7.817514 9.602916 6 7 8 9 10 6 C 0.000000 7 Cd 9.709126 0.000000 8 C 1.514122 10.408266 0.000000 9 Cd 9.975792 5.020107 11.218359 0.000000 10 O 2.399365 11.711287 1.389979 12.296095 0.000000 11 Te 5.478205 6.566509 6.502749 6.609169 7.714872 12 O 2.463090 10.082693 1.240392 11.443458 2.302531 13 Te 5.942059 4.187999 6.464903 6.571310 7.708014 14 Te 6.566660 6.423226 7.907452 3.948205 8.788991 15 H 2.194062 7.831441 2.829016 8.635571 3.966866 16 Te 10.000446 5.983125 10.655174 7.784592 11.990637 17 H 2.180476 7.897838 2.754717 8.876564 4.105396 18 Te 10.218849 7.685550 11.382269 6.020008 12.511668 19 H 1.102196 10.146182 2.115419 10.175066 2.787089 20 Cd 7.415899 7.793149 8.692041 5.945116 9.705910 21 H 1.098566 10.135710 2.144190 10.031983 2.497695 22 Cd 7.088496 5.953516 7.622280 7.887010 8.963391 23 H 3.265877 12.245048 1.965010 13.114061 0.986939 24 Te 10.817389 2.878712 11.432540 5.996550 12.604677 25 Te 10.299324 2.890941 10.652359 7.746102 12.010534 26 Te 10.885131 7.707260 12.293354 2.885446 13.236807 27 Te 11.223454 5.975536 12.384732 2.882796 13.350573 28 Cd 7.322988 4.021072 7.571827 7.804035 8.933207 29 Cd 8.071545 4.007949 8.701176 5.887350 9.765668 30 Cd 8.509456 5.897215 9.621521 3.907978 10.491089 31 Cd 8.012891 7.753820 9.479385 3.952343 10.321616 32 Cd 10.068138 4.059472 10.557470 7.586802 11.946604 33 Cd 10.490538 7.486079 11.827238 4.068277 12.876234 34 Te 7.410460 6.366240 7.430771 9.636854 8.770455 35 Te 8.159189 9.577899 9.610884 6.334993 10.354773 36 Cd 11.010298 4.046548 11.922669 4.076700 13.005573 37 Te 8.912083 6.338759 9.678363 6.301212 10.478228 11 12 13 14 15 11 Te 0.000000 12 O 6.538363 0.000000 13 Te 5.177021 6.170579 0.000000 14 Te 5.235926 8.403559 5.116304 0.000000 15 H 5.077188 3.049640 3.858178 5.486892 0.000000 16 Te 4.976755 10.238845 7.323598 8.773046 9.144657 17 H 3.968006 2.700842 4.335966 6.090860 1.767036 18 Te 4.953282 11.487559 8.797590 7.227456 9.780374 19 H 5.207809 3.001482 6.617431 6.846641 3.102284 20 Cd 2.898250 9.001021 7.363081 5.278729 7.295635 21 H 6.139202 3.262773 6.341877 6.384491 2.559344 22 Cd 2.919690 7.168471 5.332331 7.428059 6.343092 23 H 8.398508 2.395832 8.206334 9.674379 4.627039 24 Te 8.837234 11.158174 5.027599 7.177943 8.713487 25 Te 7.293140 10.012265 5.023642 8.712485 8.509072 26 Te 7.363078 12.718220 8.851603 4.937714 10.048419 27 Te 8.950274 12.645768 7.395339 4.978841 9.646332 28 Cd 5.282601 6.904600 2.867093 7.299620 5.627950 29 Cd 7.367675 8.583850 2.874689 5.167022 5.944423 30 Cd 7.514690 9.966950 5.366961 2.891900 6.921301 31 Cd 5.341272 10.045766 7.351481 2.863910 7.499816 32 Cd 5.917572 9.981838 5.952626 8.674740 8.701326 33 Cd 5.931334 12.116142 8.736443 5.838070 9.855879 34 Te 5.170290 6.586478 5.162355 8.933583 6.408334 35 Te 5.216041 10.232179 8.928253 5.196129 8.314051 36 Cd 8.833792 11.927087 6.004704 5.851385 9.095314 37 Te 9.010777 9.861973 5.194777 5.129414 7.019302 16 17 18 19 20 16 Te 0.000000 17 H 8.017722 0.000000 18 Te 4.743970 8.899418 0.000000 19 H 9.833392 2.544281 9.830653 0.000000 20 Cd 5.865623 6.468978 3.096368 6.963167 0.000000 21 H 10.806701 3.102709 10.691882 1.763744 7.796032 22 Cd 3.077515 5.055328 5.825153 6.967832 5.194052 23 H 12.462136 4.693800 13.252616 3.627271 10.511811 24 Te 8.855534 9.307410 10.208381 11.473845 10.040555 25 Te 5.487928 8.231628 8.848681 10.715269 9.110690 26 Te 8.893571 10.116727 5.495474 10.840925 5.539796 27 Te 10.268719 10.349656 8.899237 11.641506 8.606037 28 Cd 5.547187 5.238254 8.510987 7.767817 7.756892 29 Cd 9.076301 6.894919 9.981333 8.838301 8.870657 30 Cd 10.081474 7.913904 9.103843 9.055685 7.806637 31 Cd 8.543808 7.566866 5.507301 7.905911 3.800332 32 Cd 2.776359 7.931256 6.763017 10.201091 7.455408 33 Cd 6.768332 9.440493 2.774494 10.254816 3.742307 34 Te 4.914227 5.289986 8.535069 7.556405 7.821232 35 Te 8.568448 7.886496 4.887138 7.678757 2.784282 36 Cd 9.490399 9.799730 9.484515 11.574698 9.293524 37 Te 11.380536 8.349907 11.352485 9.718617 9.989124 21 22 23 24 25 21 H 0.000000 22 Cd 7.976722 0.000000 23 H 3.460793 9.399737 0.000000 24 Te 11.035867 8.543768 13.109278 0.000000 25 Te 10.954846 5.508569 12.349681 4.708761 0.000000 26 Te 10.850012 9.181991 14.138954 8.880537 10.232401 27 Te 11.084641 10.159966 14.147735 5.487731 8.860730 28 Cd 8.052093 3.824611 9.253376 5.783800 3.110874 29 Cd 8.154610 7.760926 10.310892 3.121303 5.798176 30 Cd 8.262157 9.050497 11.281627 5.471258 8.515338 31 Cd 7.915152 7.824808 11.253771 9.070794 10.012883 32 Cd 10.840207 3.718872 12.343068 6.739926 2.762372 33 Cd 10.705998 7.457491 13.721574 9.451873 9.450294 34 Te 8.381474 2.780067 8.952402 8.500162 4.877129 35 Te 8.184965 7.864786 11.271529 11.362163 11.371775 36 Cd 11.037077 9.323919 13.670368 2.765597 6.740540 37 Te 8.644538 10.053461 11.110645 4.860664 8.501551 26 27 28 29 30 26 Te 0.000000 27 Te 4.788139 0.000000 28 Cd 10.049840 9.128022 0.000000 29 Cd 8.519266 5.569432 5.060025 0.000000 30 Cd 5.812356 3.084951 7.772978 3.799810 0.000000 31 Cd 3.109086 5.882810 8.889080 7.686499 5.138715 32 Cd 9.497820 9.495395 3.762787 7.395651 9.267251 33 Cd 2.765618 6.783754 9.227600 9.192317 7.400050 34 Te 11.413376 11.432755 2.795603 7.739413 10.054143 35 Te 4.889646 8.599367 9.982655 9.931804 7.824614 36 Cd 6.798174 2.773054 7.421736 3.794939 3.702783 37 Te 8.541317 4.928181 7.749976 2.790029 2.786603 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.249006 0.000000 33 Cd 3.722724 8.025442 0.000000 34 Te 10.002004 4.120337 9.993772 0.000000 35 Te 2.794278 10.009880 4.112019 10.353793 0.000000 36 Cd 7.438388 8.025964 8.030230 10.004025 10.017889 37 Te 7.763681 9.974971 9.958855 10.312536 10.308598 36 37 36 Cd 0.000000 37 Te 4.131495 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.200696 0.023722 1.833710 2 16 0 0.438729 0.947539 4.577440 3 52 0 -0.249061 0.012339 -1.601302 4 6 0 1.692858 -0.062440 5.564262 5 48 0 1.584142 2.209102 -2.229086 6 6 0 1.813113 0.448855 7.010314 7 48 0 0.701779 -2.703220 -2.105413 8 6 0 2.888794 -0.288296 7.779783 9 48 0 -3.153606 0.478274 -1.641117 10 8 0 2.701921 -0.168099 9.151888 11 52 0 2.132124 2.321920 1.872164 12 8 0 3.858716 -0.892706 7.297590 13 52 0 1.205850 -2.768400 2.051628 14 52 0 -2.747936 0.470292 2.286184 15 1 0 1.381315 -1.114890 5.533102 16 52 0 4.439731 1.949986 -2.521548 17 1 0 2.659631 0.005515 5.050383 18 52 0 0.815866 4.981475 -2.093846 19 1 0 2.089692 1.515764 7.017024 20 48 0 0.424023 4.467293 0.934284 21 1 0 0.860711 0.369398 7.552038 22 48 0 4.416589 1.179348 0.457828 23 1 0 3.449577 -0.590034 9.638745 24 52 0 -0.910262 -5.077663 -1.881071 25 52 0 3.481154 -3.451583 -2.374796 26 52 0 -4.326305 3.113816 -1.574068 27 52 0 -5.145673 -1.603648 -1.552889 28 48 0 3.671577 -2.569219 0.602235 29 48 0 -1.062508 -4.275696 1.131602 30 48 0 -4.042212 -1.924509 1.310037 31 48 0 -3.115431 3.129900 1.289486 32 48 0 4.250042 -0.815560 -2.676276 33 48 0 -1.878274 4.323591 -2.012516 34 52 0 5.970352 -1.045777 1.060663 35 52 0 -1.934818 5.587849 1.899920 36 48 0 -3.241155 -3.589325 -1.898903 37 52 0 -3.665373 -4.572649 2.091381 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109543 0.0108081 0.0081253 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3407.4270469774 Hartrees. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. Warning! Te atom 25 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13231 LenP2D= 32970. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7529 S= 0.5014 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.39542735 A.U. after 17 cycles Convg = 0.3074D-08 -V/T = 2.2145 = 0.0000 = 0.0000 = 0.5000 = 0.7529 S= 0.5015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13231 LenP2D= 32970. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.004423047 -0.001093095 -0.003115477 2 16 0.001124639 0.000811328 0.001158807 3 52 0.001493812 0.001127627 0.002591532 4 6 -0.000171270 0.003616971 -0.001611669 5 48 0.000953923 -0.000594966 -0.000941121 6 6 -0.000687469 -0.003118213 0.000332121 7 48 -0.000808391 0.002292431 -0.000541948 8 6 0.002044192 0.000194351 -0.000150035 9 48 -0.000562611 -0.001710558 -0.001643900 10 8 0.000756068 0.002484920 -0.000346699 11 52 0.000089874 0.000623356 -0.000017083 12 8 -0.001346618 -0.000366012 -0.000837080 13 52 0.000846756 -0.001737942 -0.001542133 14 52 0.000074439 0.001500482 0.000519998 15 1 0.001841278 -0.001530876 0.000405693 16 52 -0.001699213 -0.000208467 -0.000049776 17 1 -0.001019631 -0.001217071 0.000281552 18 52 -0.001651250 0.000520286 -0.000073574 19 1 -0.001904327 0.000056961 0.000818227 20 48 0.001865488 0.001470502 0.000633941 21 1 0.001717985 0.001747019 0.000725261 22 48 0.001100047 -0.002680180 0.000224498 23 1 -0.000907355 -0.001338153 0.000391783 24 52 0.001385149 -0.001059664 -0.000486851 25 52 -0.000051243 -0.001993455 -0.000374845 26 52 0.000352723 0.001499178 0.000093394 27 52 0.000854526 0.001254481 -0.000089975 28 48 -0.001538561 0.000567289 0.002003889 29 48 0.000740544 0.001737258 0.001794263 30 48 0.001765121 -0.002436579 0.000087434 31 48 -0.002097114 -0.000943325 0.001441376 32 48 0.001840932 0.003362431 -0.003025810 33 48 0.001455388 -0.003271841 -0.002931959 34 52 0.000771950 0.000702579 0.002095752 35 52 0.000510240 -0.000255267 0.002243831 36 48 -0.004110689 -0.000071661 -0.002271384 37 52 -0.000606283 0.000057877 0.002207966 ------------------------------------------------------------------- Cartesian Forces: Max 0.004423047 RMS 0.001573997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002548130 RMS 0.000768966 Search for a local minimum. Step number 9 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -4.51D-03 DEPred=-4.13D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 4.65D-01 DXNew= 4.5072D+00 1.3938D+00 Trust test= 1.09D+00 RLast= 4.65D-01 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00238 0.00328 0.00388 Eigenvalues --- 0.00402 0.00635 0.00826 0.01173 0.01306 Eigenvalues --- 0.01334 0.01468 0.01833 0.01939 0.02045 Eigenvalues --- 0.02170 0.02448 0.02641 0.02702 0.02980 Eigenvalues --- 0.03191 0.03321 0.03363 0.03567 0.03917 Eigenvalues --- 0.04694 0.04846 0.04935 0.05142 0.05183 Eigenvalues --- 0.05206 0.05703 0.05801 0.05871 0.05923 Eigenvalues --- 0.06248 0.06361 0.06535 0.06604 0.06738 Eigenvalues --- 0.06756 0.06917 0.06964 0.07083 0.07126 Eigenvalues --- 0.07154 0.07201 0.07275 0.07354 0.07464 Eigenvalues --- 0.07625 0.07650 0.07802 0.07823 0.07896 Eigenvalues --- 0.07935 0.07976 0.08095 0.08186 0.08371 Eigenvalues --- 0.08432 0.08539 0.08641 0.09116 0.09271 Eigenvalues --- 0.09430 0.09578 0.10001 0.10159 0.10403 Eigenvalues --- 0.10469 0.11374 0.11835 0.12088 0.12238 Eigenvalues --- 0.12317 0.12711 0.13005 0.13825 0.13902 Eigenvalues --- 0.14268 0.15066 0.15610 0.15679 0.16096 Eigenvalues --- 0.16587 0.17147 0.17307 0.18027 0.18253 Eigenvalues --- 0.22003 0.22190 0.22535 0.25163 0.25619 Eigenvalues --- 0.26219 0.28505 0.30101 0.36869 0.37233 Eigenvalues --- 0.37236 0.37245 0.46071 0.54773 0.81726 RFO step: Lambda=-3.84149530D-03 EMin= 2.30854885D-03 Quartic linear search produced a step of 0.45388. Iteration 1 RMS(Cart)= 0.05438166 RMS(Int)= 0.00120113 Iteration 2 RMS(Cart)= 0.00133941 RMS(Int)= 0.00039992 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00039991 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.48937 -0.00129 -0.01083 -0.03275 -0.04358 5.44579 R2 6.54667 0.00164 0.01648 0.02268 0.03872 6.58539 R3 5.67346 0.00024 -0.00445 0.00760 0.00291 5.67637 R4 5.62293 -0.00140 -0.01506 -0.02319 -0.03842 5.58452 R5 5.70014 -0.00062 -0.01302 -0.01295 -0.02634 5.67380 R6 3.56889 0.00041 0.00985 -0.00304 0.00681 3.57570 R7 5.53548 0.00099 0.00258 0.00455 0.00701 5.54250 R8 5.51997 0.00148 0.00518 0.01279 0.01801 5.53797 R9 5.55948 0.00145 0.00751 0.01530 0.02293 5.58241 R10 2.90732 -0.00087 0.00383 -0.00205 0.00178 2.90910 R11 2.07499 -0.00219 0.00464 -0.00735 -0.00271 2.07228 R12 2.07297 -0.00142 0.00279 -0.00510 -0.00231 2.07066 R13 5.44656 0.00054 -0.00566 0.00049 -0.00522 5.44134 R14 5.44247 0.00041 -0.00615 -0.00184 -0.00794 5.43453 R15 2.86128 0.00133 -0.00967 0.00485 -0.00482 2.85645 R16 2.08285 -0.00184 0.00422 -0.00611 -0.00189 2.08096 R17 2.07599 -0.00255 0.00372 -0.00833 -0.00461 2.07138 R18 5.43998 0.00009 -0.00632 -0.00524 -0.01146 5.42852 R19 5.46309 -0.00007 -0.00786 -0.00904 -0.01688 5.44621 R20 2.62668 -0.00024 -0.00877 -0.00281 -0.01158 2.61510 R21 2.34400 -0.00090 -0.00268 -0.00210 -0.00478 2.33922 R22 5.45270 0.00036 -0.00655 -0.00406 -0.01050 5.44221 R23 5.44769 0.00064 -0.00425 0.00108 -0.00321 5.44449 R24 1.86504 -0.00138 0.00305 -0.00313 -0.00008 1.86497 R25 5.47690 -0.00006 -0.00370 0.00018 -0.00348 5.47342 R26 5.51742 -0.00097 -0.01203 -0.01637 -0.02840 5.48901 R27 5.41802 0.00052 0.00247 0.01062 0.01318 5.43120 R28 5.43238 0.00054 0.00155 0.00839 0.00999 5.44236 R29 5.46490 -0.00110 -0.01353 -0.01391 -0.02743 5.43746 R30 5.41201 0.00013 0.00017 0.00837 0.00853 5.42053 R31 5.81566 -0.00195 -0.01504 -0.04011 -0.05506 5.76060 R32 5.24656 0.00009 -0.00083 0.00601 0.00500 5.25156 R33 5.85129 -0.00204 -0.01418 -0.04160 -0.05551 5.79578 R34 5.24303 0.00021 0.00050 0.00623 0.00644 5.24948 R35 5.26153 0.00038 0.01424 0.00474 0.01931 5.28084 R36 5.25356 0.00064 0.00955 0.00832 0.01807 5.27164 R37 5.89841 -0.00212 -0.01313 -0.04276 -0.05575 5.84266 R38 5.22622 0.00034 0.00161 0.00956 0.01096 5.23718 R39 5.87870 -0.00211 -0.01344 -0.04257 -0.05597 5.82273 R40 5.22013 0.00031 0.00227 0.00996 0.01207 5.23220 R41 5.87532 -0.00204 -0.01183 -0.03830 -0.05003 5.82529 R42 5.22626 0.00025 0.00145 0.00715 0.00832 5.23458 R43 5.82971 -0.00190 -0.01353 -0.03727 -0.05065 5.77907 R44 5.24031 0.00009 -0.00096 0.00537 0.00419 5.24450 R45 5.28292 0.00068 0.00979 0.00762 0.01766 5.30058 R46 5.27239 0.00063 0.00991 0.00761 0.01772 5.29011 R47 5.26592 0.00066 0.00955 0.00981 0.01953 5.28545 R48 5.28042 0.00047 0.01341 0.00543 0.01914 5.29956 A1 2.81838 -0.00022 -0.00069 -0.00501 -0.00687 2.81151 A2 1.25743 -0.00031 -0.00726 -0.01372 -0.02111 1.23633 A3 1.77375 0.00004 -0.00102 -0.00027 -0.00175 1.77201 A4 1.46192 0.00032 0.00771 0.01721 0.02536 1.48728 A5 1.66969 -0.00005 -0.00021 -0.00546 -0.00561 1.66408 A6 1.68443 0.00012 0.00022 0.00084 0.00093 1.68536 A7 1.59311 -0.00018 -0.00057 0.00082 0.00035 1.59346 A8 2.09445 0.00004 0.00173 -0.00092 0.00071 2.09516 A9 2.11020 -0.00020 -0.00391 -0.00167 -0.00553 2.10467 A10 2.04672 0.00019 0.00231 0.00366 0.00600 2.05271 A11 1.95830 -0.00086 -0.01142 -0.01237 -0.02379 1.93452 A12 1.69994 -0.00015 -0.00504 -0.00333 -0.00836 1.69158 A13 1.70309 -0.00019 -0.00394 -0.00506 -0.00886 1.69424 A14 1.71234 -0.00018 -0.00741 -0.01329 -0.02073 1.69161 A15 2.04483 0.00015 0.00291 0.00418 0.00689 2.05173 A16 2.09001 -0.00031 0.00015 -0.00032 -0.00082 2.08919 A17 2.05587 0.00040 0.00470 0.00600 0.01038 2.06625 A18 1.94476 -0.00067 -0.00118 -0.00451 -0.00569 1.93906 A19 1.88530 -0.00050 0.00364 -0.00756 -0.00395 1.88135 A20 1.88319 -0.00027 0.00835 -0.00375 0.00460 1.88780 A21 1.94700 0.00088 -0.00564 0.00648 0.00080 1.94779 A22 1.92926 0.00078 -0.00506 0.00706 0.00198 1.93123 A23 1.87144 -0.00026 0.00072 0.00192 0.00256 1.87399 A24 2.18264 -0.00042 -0.00035 -0.00316 -0.00365 2.17899 A25 2.14706 -0.00004 0.00225 0.00177 0.00389 2.15095 A26 1.93436 0.00046 -0.00087 0.00266 0.00195 1.93630 A27 1.95131 0.00024 -0.00764 0.00161 -0.00605 1.94525 A28 1.92520 -0.00061 0.00163 -0.00479 -0.00315 1.92206 A29 1.95162 0.00015 0.00049 -0.00076 -0.00033 1.95130 A30 1.86492 0.00065 0.00338 0.01332 0.01671 1.88163 A31 1.90720 -0.00037 0.00066 -0.00626 -0.00565 1.90155 A32 1.85934 -0.00006 0.00214 -0.00273 -0.00059 1.85876 A33 2.17861 -0.00050 -0.00175 -0.00413 -0.00613 2.17248 A34 2.17692 -0.00030 -0.00056 -0.00205 -0.00279 2.17413 A35 1.90935 0.00082 0.00327 0.00698 0.01061 1.91995 A36 1.94341 0.00046 -0.01089 0.00398 -0.00876 1.93465 A37 2.20830 0.00084 0.00634 0.00475 0.00923 2.21754 A38 2.13059 -0.00126 0.00681 -0.00706 -0.00210 2.12849 A39 2.14790 0.00012 0.00251 0.00247 0.00459 2.15249 A40 2.17419 -0.00062 -0.00193 -0.00370 -0.00598 2.16821 A41 1.95853 0.00052 0.00056 0.00289 0.00333 1.96186 A42 1.92638 0.00119 -0.01079 0.00869 -0.00210 1.92428 A43 1.75519 0.00022 0.00591 0.00835 0.01401 1.76920 A44 1.76970 0.00006 0.00186 0.00794 0.00978 1.77948 A45 2.20688 -0.00089 -0.00457 -0.01143 -0.01591 2.19097 A46 1.76023 0.00012 0.00227 0.00550 0.00767 1.76790 A47 1.77422 0.00000 0.00171 0.00271 0.00426 1.77847 A48 2.15706 -0.00114 -0.00540 -0.01635 -0.02148 2.13558 A49 1.83824 0.00019 0.00319 0.00684 0.00989 1.84813 A50 1.78311 0.00050 0.00806 0.01080 0.01866 1.80176 A51 2.20698 -0.00102 -0.00589 -0.01430 -0.02007 2.18691 A52 1.48753 -0.00012 -0.00044 -0.00076 -0.00130 1.48623 A53 1.59831 0.00119 -0.00151 0.01733 0.01548 1.61380 A54 1.37353 0.00076 -0.00378 -0.00123 -0.00550 1.36802 A55 1.49054 -0.00026 0.00040 -0.00121 -0.00078 1.48976 A56 1.60296 0.00108 -0.00147 0.01563 0.01394 1.61690 A57 1.37869 0.00083 -0.00432 0.00044 -0.00432 1.37437 A58 1.94423 0.00091 0.00159 0.00747 0.00883 1.95306 A59 2.32538 0.00054 0.00807 0.00728 0.01429 2.33967 A60 1.96011 -0.00163 -0.01264 -0.02235 -0.03437 1.92574 A61 1.95720 0.00083 0.00287 0.00775 0.01063 1.96782 A62 2.27244 0.00082 0.00927 0.00985 0.01823 2.29067 A63 1.98903 -0.00179 -0.01464 -0.02472 -0.03893 1.95010 A64 1.46118 -0.00018 -0.00063 0.00005 -0.00069 1.46050 A65 1.59837 0.00107 -0.00093 0.01762 0.01613 1.61451 A66 1.39676 0.00046 -0.00915 -0.00676 -0.01607 1.38069 A67 1.46686 -0.00016 -0.00011 -0.00078 -0.00104 1.46582 A68 1.60155 0.00117 -0.00096 0.01726 0.01595 1.61749 A69 1.38649 0.00054 -0.00819 -0.00506 -0.01379 1.37270 A70 1.43825 -0.00053 -0.00297 -0.00693 -0.00985 1.42840 A71 1.60692 0.00094 -0.00186 0.01509 0.01276 1.61969 A72 1.36843 0.00061 -0.00529 0.00055 -0.00507 1.36336 A73 1.42664 -0.00027 -0.00319 -0.00373 -0.00702 1.41962 A74 1.60953 0.00109 -0.00192 0.01554 0.01301 1.62254 A75 1.36501 0.00059 -0.00458 -0.00008 -0.00464 1.36037 A76 1.99482 0.00095 0.00264 0.01017 0.01285 2.00767 A77 2.29446 0.00043 0.00501 0.00591 0.01024 2.30470 A78 1.94102 -0.00148 -0.00945 -0.02011 -0.02918 1.91184 A79 1.98792 0.00098 0.00335 0.01012 0.01343 2.00135 A80 2.32109 0.00041 0.00458 0.00476 0.00868 2.32977 A81 1.92857 -0.00147 -0.00939 -0.01827 -0.02716 1.90140 A82 1.96840 0.00086 0.00324 0.00681 0.00993 1.97832 A83 2.25466 0.00071 0.00909 0.00995 0.01807 2.27273 A84 1.99043 -0.00174 -0.01542 -0.02600 -0.04099 1.94944 A85 1.94519 0.00105 0.00225 0.00892 0.01077 1.95595 A86 2.32766 0.00020 0.00608 0.00368 0.00864 2.33629 A87 1.95014 -0.00145 -0.01227 -0.02206 -0.03378 1.91636 A88 2.87050 -0.00186 0.01005 -0.01775 -0.00931 2.86120 A89 2.88754 -0.00181 0.00946 -0.01683 -0.00890 2.87863 A90 1.51180 0.00027 0.00252 0.01183 0.01375 1.52555 A91 1.49890 0.00052 0.00264 0.01852 0.02045 1.51936 A92 2.87018 -0.00145 0.01261 -0.01359 -0.00263 2.86755 A93 1.49929 0.00028 0.00242 0.01226 0.01404 1.51333 D1 -2.55089 0.00084 0.02314 0.09084 0.11381 -2.43708 D2 -1.67539 -0.00001 -0.00526 0.02496 0.01952 -1.65587 D3 0.38467 0.00000 -0.00368 0.02323 0.01961 0.40428 D4 2.42004 0.00025 0.00004 0.03000 0.03033 2.45037 D5 0.84323 -0.00094 -0.02755 -0.06723 -0.09460 0.74863 D6 2.91657 -0.00086 -0.02661 -0.06478 -0.09120 2.82537 D7 -1.27902 -0.00053 -0.02452 -0.06288 -0.08711 -1.36612 D8 0.01895 -0.00006 0.00068 -0.00242 -0.00188 0.01708 D9 2.09230 0.00002 0.00162 0.00003 0.00152 2.09382 D10 -2.10329 0.00035 0.00371 0.00193 0.00562 -2.09767 D11 -2.09529 -0.00011 -0.00110 -0.00059 -0.00169 -2.09698 D12 -0.02195 -0.00003 -0.00015 0.00186 0.00171 -0.02023 D13 2.06565 0.00030 0.00194 0.00376 0.00581 2.07146 D14 2.13483 -0.00029 -0.00336 -0.00447 -0.00788 2.12695 D15 -2.07501 -0.00021 -0.00242 -0.00202 -0.00448 -2.07949 D16 0.01258 0.00012 -0.00033 -0.00012 -0.00038 0.01221 D17 -1.75909 -0.00053 -0.00696 -0.01249 -0.02000 -1.77909 D18 2.24038 0.00033 -0.00518 -0.00678 -0.01273 2.22765 D19 1.13489 -0.00052 -0.00173 -0.00223 -0.00367 1.13122 D20 -1.14882 0.00035 0.00005 0.00347 0.00360 -1.14522 D21 2.89570 -0.00040 -0.00123 -0.00476 -0.00584 2.88986 D22 0.61199 0.00047 0.00054 0.00095 0.00143 0.61341 D23 -0.52154 -0.00024 -0.00033 0.00038 0.00013 -0.52141 D24 -2.80525 0.00062 0.00144 0.00609 0.00740 -2.79785 D25 -1.93980 -0.00029 0.00652 0.01263 0.01965 -1.92015 D26 2.11053 0.00091 0.01083 0.02723 0.03838 2.14891 D27 1.13634 -0.00059 -0.00203 -0.00956 -0.01154 1.12480 D28 -1.09651 0.00061 0.00228 0.00504 0.00719 -1.08932 D29 -0.61610 -0.00062 -0.00230 -0.00345 -0.00566 -0.62176 D30 -2.84895 0.00058 0.00201 0.01115 0.01306 -2.83589 D31 2.79133 -0.00071 -0.00219 -0.00761 -0.00970 2.78163 D32 0.55848 0.00049 0.00211 0.00699 0.00903 0.56751 D33 -2.31236 -0.00053 -0.00206 -0.01048 -0.01243 -2.32479 D34 1.63958 0.00028 -0.00150 -0.00376 -0.00543 1.63415 D35 1.14142 -0.00027 0.00075 -0.00046 0.00033 1.14174 D36 -1.18983 0.00053 0.00131 0.00626 0.00732 -1.18251 D37 2.84103 -0.00046 -0.00025 -0.00651 -0.00655 2.83448 D38 0.50979 0.00035 0.00032 0.00021 0.00044 0.51023 D39 -0.56893 -0.00033 0.00058 -0.00218 -0.00148 -0.57042 D40 -2.90018 0.00048 0.00114 0.00454 0.00551 -2.89466 D41 3.13347 0.00005 -0.00030 0.00625 0.00594 3.13941 D42 -1.00530 0.00038 -0.00563 0.00634 0.00068 -1.00462 D43 1.01255 -0.00033 0.00121 0.00277 0.00401 1.01655 D44 1.44520 -0.00003 0.00225 0.00445 0.00676 1.45195 D45 -1.46807 -0.00010 -0.00354 -0.00338 -0.00680 -1.47487 D46 -0.34346 0.00024 0.00883 0.01109 0.01995 -0.32351 D47 3.02646 0.00016 0.00304 0.00326 0.00639 3.03286 D48 -3.02681 -0.00042 -0.00965 -0.01344 -0.02307 -3.04988 D49 0.34311 -0.00050 -0.01544 -0.02126 -0.03663 0.30648 D50 1.47579 0.00012 0.00340 0.00116 0.00446 1.48025 D51 -1.43942 -0.00005 -0.00273 -0.00458 -0.00731 -1.44673 D52 -3.02062 -0.00012 -0.00383 -0.00444 -0.00843 -3.02906 D53 0.34735 -0.00029 -0.00996 -0.01018 -0.02020 0.32715 D54 -0.32813 0.00034 0.01297 0.01791 0.03102 -0.29711 D55 3.03985 0.00017 0.00683 0.01217 0.01926 3.05910 D56 1.51020 0.00029 0.00889 0.01666 0.02557 1.53577 D57 -1.54833 -0.00010 -0.00638 -0.01024 -0.01652 -1.56485 D58 -0.29399 0.00068 0.01948 0.02895 0.04842 -0.24556 D59 2.93067 0.00028 0.00421 0.00205 0.00633 2.93700 D60 -2.97450 0.00008 0.00139 0.00476 0.00598 -2.96853 D61 0.25016 -0.00032 -0.01388 -0.02215 -0.03611 0.21404 D62 -3.06854 -0.00029 -0.00078 -0.00418 -0.00495 -3.07349 D63 -0.99603 0.00028 -0.00036 0.01039 0.01003 -0.98600 D64 1.06971 -0.00010 0.00368 0.00336 0.00704 1.07675 D65 1.10598 0.00021 -0.00069 0.00414 0.00346 1.10944 D66 -3.10469 0.00078 -0.00027 0.01870 0.01844 -3.08625 D67 -1.03896 0.00040 0.00377 0.01167 0.01545 -1.02351 D68 -0.97462 -0.00056 0.00559 -0.00716 -0.00159 -0.97621 D69 1.09789 0.00001 0.00601 0.00740 0.01339 1.11128 D70 -3.11956 -0.00036 0.01005 0.00037 0.01040 -3.10916 D71 -1.12436 -0.00037 -0.00706 -0.01115 -0.01820 -1.14256 D72 0.24605 0.00027 -0.01074 -0.01399 -0.02525 0.22080 D73 1.81275 -0.00035 -0.00150 -0.00414 -0.00575 1.80699 D74 -3.10003 0.00030 -0.00518 -0.00697 -0.01280 -3.11283 D75 1.11268 0.00041 0.00725 0.01154 0.01879 1.13148 D76 -0.26264 -0.00031 0.01143 0.01254 0.02444 -0.23820 D77 -1.82934 0.00044 0.00219 0.00539 0.00762 -1.82173 D78 3.07852 -0.00028 0.00638 0.00638 0.01327 3.09178 D79 -2.78663 0.00022 -0.04507 -0.00380 -0.04891 -2.83554 D80 0.39984 -0.00078 0.02785 -0.04596 -0.01813 0.38172 D81 1.38859 0.00040 -0.04476 -0.00747 -0.05223 1.33636 D82 -1.70812 -0.00059 0.02816 -0.04962 -0.02145 -1.72957 D83 -0.61665 0.00031 -0.04935 -0.00818 -0.05751 -0.67416 D84 2.56983 -0.00068 0.02358 -0.05033 -0.02673 2.54310 D85 -1.11546 -0.00027 -0.00500 -0.00691 -0.01175 -1.12720 D86 0.27709 0.00006 -0.01413 -0.01578 -0.02990 0.24719 D87 1.82930 -0.00023 -0.00001 -0.00272 -0.00264 1.82666 D88 -3.06134 0.00011 -0.00915 -0.01158 -0.02079 -3.08213 D89 1.12858 0.00023 0.00441 0.00612 0.01046 1.13904 D90 -0.25355 -0.00017 0.01255 0.01320 0.02624 -0.22730 D91 -1.81641 0.00021 -0.00040 0.00223 0.00181 -1.81460 D92 3.08465 -0.00019 0.00774 0.00930 0.01759 3.10224 D93 -3.06097 -0.00109 -0.01330 -0.04886 -0.06231 -3.12328 D94 0.03806 -0.00009 -0.08249 -0.00856 -0.09090 -0.05284 D95 -1.17006 -0.00047 -0.01210 -0.02255 -0.03478 -1.20484 D96 0.19150 -0.00003 -0.01738 -0.02462 -0.04256 0.14894 D97 1.89767 -0.00017 0.00131 0.00108 0.00244 1.90011 D98 -3.02396 0.00028 -0.00397 -0.00099 -0.00534 -3.02930 D99 1.19290 0.00036 0.01070 0.02011 0.03071 1.22361 D100 -0.16401 -0.00005 0.01527 0.02290 0.03808 -0.12592 D101 -1.87351 0.00001 -0.00326 -0.00426 -0.00744 -1.88095 D102 3.05277 -0.00040 0.00131 -0.00147 -0.00006 3.05270 D103 -1.71233 0.00018 0.00395 0.00429 0.00829 -1.70404 D104 1.04722 -0.00077 -0.00951 -0.02667 -0.03683 1.01039 D105 0.25649 0.00000 0.00937 0.01645 0.02533 0.28182 D106 3.01604 -0.00095 -0.00409 -0.01451 -0.01979 2.99625 D107 1.69186 -0.00012 -0.00130 -0.00361 -0.00506 1.68680 D108 -1.04173 0.00074 0.00995 0.02369 0.03416 -1.00757 D109 -0.27020 0.00000 -0.00857 -0.01590 -0.02402 -0.29422 D110 -3.00379 0.00086 0.00267 0.01139 0.01521 -2.98859 D111 -1.68040 0.00017 0.00100 0.00385 0.00481 -1.67560 D112 1.08098 -0.00047 -0.00738 -0.01418 -0.02200 1.05898 D113 0.27401 -0.00027 0.00248 0.00395 0.00607 0.28008 D114 3.03539 -0.00091 -0.00590 -0.01408 -0.02074 3.01465 D115 1.68838 -0.00011 -0.00084 -0.00328 -0.00398 1.68440 D116 -1.09550 0.00044 0.00665 0.01298 0.02011 -1.07539 D117 -0.25907 0.00028 -0.00255 -0.00463 -0.00680 -0.26587 D118 -3.04295 0.00084 0.00494 0.01163 0.01728 -3.02567 D119 -1.71016 -0.00004 0.00055 0.00588 0.00662 -1.70354 D120 1.00972 -0.00095 -0.01233 -0.02706 -0.04001 0.96971 D121 0.35448 0.00013 0.01112 0.01795 0.02854 0.38303 D122 3.07436 -0.00077 -0.00175 -0.01499 -0.01809 3.05627 D123 1.75285 -0.00007 -0.00407 -0.00831 -0.01260 1.74025 D124 -0.98195 0.00087 0.01202 0.02705 0.03960 -0.94235 D125 -0.33613 -0.00014 -0.01256 -0.01892 -0.03093 -0.36705 D126 -3.07093 0.00081 0.00353 0.01645 0.02127 -3.04965 D127 -0.45733 0.00030 0.00313 0.00886 0.01204 -0.44530 D128 2.34622 0.00013 -0.00119 -0.00655 -0.00755 2.33867 D129 -2.07298 -0.00087 0.00423 -0.00916 -0.00462 -2.07761 D130 0.73057 -0.00104 -0.00008 -0.02456 -0.02421 0.70636 D131 -0.55453 0.00089 0.03109 0.10666 0.13779 -0.41675 D132 0.92579 0.00056 0.03076 0.10230 0.13296 1.05875 D133 0.47501 -0.00025 -0.00438 -0.00928 -0.01365 0.46136 D134 -2.36860 0.00012 0.00225 0.00947 0.01150 -2.35710 D135 2.09434 0.00083 -0.00558 0.00690 0.00117 2.09551 D136 -0.74928 0.00120 0.00106 0.02565 0.02632 -0.72295 D137 0.59072 -0.00085 -0.02868 -0.09963 -0.12824 0.46247 D138 -0.89199 -0.00042 -0.02915 -0.09532 -0.12440 -1.01639 D139 -1.17192 0.00142 0.02018 0.03700 0.05754 -1.11438 D140 1.58506 0.00088 0.00886 0.01071 0.01976 1.60482 D141 1.14830 -0.00149 -0.01633 -0.03305 -0.04973 1.09857 D142 -1.57939 -0.00111 -0.00819 -0.01152 -0.01987 -1.59925 D143 -0.48232 0.00037 0.00350 0.00773 0.01127 -0.47105 D144 2.38232 0.00021 -0.00006 -0.00143 -0.00162 2.38070 D145 -2.10065 -0.00070 0.00326 -0.01107 -0.00732 -2.10797 D146 0.76399 -0.00086 -0.00029 -0.02023 -0.02021 0.74377 D147 -0.58872 0.00093 0.03160 0.10293 0.13469 -0.45403 D148 0.86585 0.00058 0.03067 0.09948 0.13001 0.99586 D149 0.45760 -0.00037 -0.00328 -0.00601 -0.00935 0.44824 D150 -2.38106 -0.00017 0.00084 0.00401 0.00493 -2.37613 D151 2.07931 0.00079 -0.00331 0.01238 0.00881 2.08812 D152 -0.75935 0.00099 0.00081 0.02241 0.02310 -0.73625 D153 0.55849 -0.00094 -0.03187 -0.10618 -0.13812 0.42037 D154 -0.90076 -0.00058 -0.03150 -0.10182 -0.13303 -1.03379 D155 -0.41577 0.00040 0.00764 0.01210 0.01957 -0.39620 D156 2.41098 -0.00007 -0.00134 -0.01064 -0.01200 2.39898 D157 -2.05117 -0.00060 0.00818 -0.00487 0.00346 -2.04771 D158 0.77559 -0.00106 -0.00080 -0.02761 -0.02812 0.74747 D159 -0.55322 0.00103 0.03184 0.10575 0.13754 -0.41568 D160 0.87468 0.00033 0.02884 0.09549 0.12431 0.99899 D161 0.39730 -0.00050 -0.00579 -0.01212 -0.01792 0.37938 D162 -2.38947 -0.00026 -0.00020 0.00778 0.00731 -2.38216 D163 2.03843 0.00058 -0.00637 0.00479 -0.00211 2.03632 D164 -0.74834 0.00083 -0.00078 0.02468 0.02312 -0.72522 D165 0.53204 -0.00095 -0.03265 -0.10692 -0.13968 0.39236 D166 -0.88318 -0.00048 -0.02946 -0.09972 -0.12924 -1.01242 D167 -1.19237 0.00163 0.01803 0.03052 0.04856 -1.14381 D168 1.57792 0.00140 0.01171 0.01778 0.02940 1.60732 D169 1.21651 -0.00150 -0.01756 -0.03080 -0.04835 1.16816 D170 -1.57630 -0.00131 -0.01205 -0.01909 -0.03103 -1.60734 D171 -1.10910 0.00157 0.01781 0.03528 0.05343 -1.05567 D172 1.60647 0.00116 0.00841 0.00852 0.01712 1.62359 D173 1.12533 -0.00172 -0.02343 -0.03959 -0.06307 1.06226 D174 -1.60863 -0.00120 -0.00964 -0.00945 -0.01913 -1.62776 Item Value Threshold Converged? Maximum Force 0.002548 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.310116 0.001800 NO RMS Displacement 0.055008 0.001200 NO Predicted change in Energy=-2.969248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.331310 0.106379 -0.950531 2 16 0 -4.073187 -0.439977 -3.768257 3 52 0 -3.812904 -0.020377 2.493199 4 6 0 -4.195834 1.155937 -4.777394 5 48 0 -0.881739 -0.076908 2.407483 6 6 0 -4.055567 0.871276 -6.283759 7 48 0 -5.101164 2.529585 3.146135 8 6 0 -4.057242 2.149565 -7.090491 9 48 0 -5.311237 -2.517912 2.987093 10 8 0 -4.324292 1.890385 -8.423367 11 52 0 -1.417553 0.020664 -1.675458 12 8 0 -3.782008 3.286857 -6.686618 13 52 0 -5.787892 2.677525 -0.978465 14 52 0 -5.959780 -2.414692 -0.867030 15 1 0 -5.157980 1.627215 -4.543491 16 52 0 0.802052 2.245606 2.158642 17 1 0 -3.407047 1.836388 -4.437597 18 52 0 0.638613 -2.491758 2.050511 19 1 0 -3.107519 0.347998 -6.483812 20 48 0 -0.669003 -2.609616 -0.721256 21 1 0 -4.855341 0.217686 -6.650742 22 48 0 -0.455969 2.542635 -0.602112 23 1 0 -4.306698 2.728272 -8.944523 24 52 0 -7.922487 2.864216 3.570717 25 52 0 -3.820362 5.104409 2.956926 26 52 0 -4.122460 -5.135678 2.820108 27 52 0 -8.126385 -2.626645 3.590287 28 48 0 -3.752474 4.487469 -0.061170 29 48 0 -8.119954 2.055968 0.592971 30 48 0 -8.316091 -1.780377 0.657689 31 48 0 -4.029241 -4.420875 -0.177034 32 48 0 -1.305380 3.978237 2.687411 33 48 0 -1.564210 -4.106165 2.558457 34 52 0 -1.239758 5.172709 -1.102534 35 52 0 -1.564212 -5.200739 -1.263377 36 48 0 -8.335865 0.133075 3.795703 37 52 0 -10.221521 0.232662 0.283687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.881790 0.000000 3 Te 3.484837 6.280895 0.000000 4 C 3.970492 1.892179 7.375084 0.000000 5 Cd 4.817612 6.961101 2.932964 8.007845 0.000000 6 C 5.394852 2.836803 8.825470 1.539430 9.301071 7 Cd 4.821542 7.594988 2.930570 8.092517 5.014276 8 C 6.476792 4.212270 9.829316 2.521294 10.259265 9 Cd 4.832395 7.175328 2.954084 8.661902 5.090668 10 O 7.682839 5.211880 11.094320 3.721429 11.533808 11 Te 3.003805 3.412388 4.808024 4.316214 4.119105 12 O 6.581783 4.742458 9.757448 2.890884 10.120729 13 Te 2.955199 4.521280 4.819927 4.391098 6.566725 14 Te 3.002447 3.984451 4.651124 5.581384 6.478748 15 H 3.988194 2.459888 7.351109 1.096603 8.337045 16 Te 6.371393 8.130710 5.152129 8.618285 2.879435 17 H 4.000852 2.464467 7.186670 1.095747 7.542745 18 Te 6.360558 7.763307 5.110744 9.126765 2.875830 19 H 5.672146 2.987919 9.012214 2.179233 9.175498 20 Cd 4.565269 5.057669 5.188545 6.562787 4.030989 21 H 5.725330 3.058268 9.206248 2.196519 9.895845 22 Cd 4.590751 5.657271 5.236315 5.774296 4.012598 23 H 8.413016 6.073390 11.773716 4.455278 12.184721 24 Te 6.398742 8.921622 5.135230 9.300382 7.718514 25 Te 6.364714 8.719646 5.145729 8.692015 5.981926 26 Te 6.460689 8.090648 5.135075 9.864676 6.021934 27 Te 6.518516 8.680904 5.157747 9.988756 7.770784 28 Cd 4.507766 6.174550 5.181614 5.791238 5.930338 29 Cd 4.531790 6.451850 5.145167 6.711899 7.761016 30 Cd 4.693049 6.275979 5.171594 7.425536 7.825163 31 Cd 4.602779 5.361564 5.151828 7.231314 5.954541 32 Cd 6.114094 8.298013 4.723802 8.487839 4.086812 33 Cd 6.141284 7.730667 4.664177 9.403715 4.089434 34 Te 5.937044 6.829103 6.820449 6.194953 6.325099 35 Te 5.993348 5.935843 6.782672 7.725353 6.339924 36 Cd 6.209984 8.701281 4.709271 9.575180 7.585199 37 Te 6.019455 7.394099 6.783534 7.923123 9.583208 6 7 8 9 10 6 C 0.000000 7 Cd 9.631519 0.000000 8 C 1.511569 10.296732 0.000000 9 Cd 9.950478 5.054369 11.176562 0.000000 10 O 2.385103 11.613160 1.383853 12.272153 0.000000 11 Te 5.377648 6.565930 6.389270 6.583655 7.581508 12 O 2.464175 9.949707 1.237861 11.384839 2.293579 13 Te 5.865973 4.183994 6.374225 6.553275 7.628125 14 Te 6.615480 6.425619 7.948809 3.909671 8.849110 15 H 2.194377 7.742600 2.823416 8.597399 3.977151 16 Te 9.836635 5.991974 10.448369 7.794211 11.763694 17 H 2.181819 7.801509 2.749306 8.815434 4.090308 18 Te 10.139299 7.704500 11.276119 6.023171 12.390954 19 H 1.101197 10.073223 2.125013 10.137448 2.760682 20 Cd 7.384231 7.811027 8.642750 5.942272 9.640210 21 H 1.096127 10.068967 2.136000 10.028918 2.494421 22 Cd 6.930487 5.968866 7.431200 7.878143 8.749936 23 H 3.254407 12.118361 1.958205 13.072682 0.986899 24 Te 10.771981 2.872648 11.362754 6.010536 12.559992 25 Te 10.166858 2.882009 10.475581 7.766813 11.836173 26 Te 10.907263 7.734365 12.300366 2.879891 13.259790 27 Te 11.238497 5.994659 12.387458 2.881098 13.386088 28 Cd 7.203425 3.992378 7.414177 7.797244 8.774860 29 Cd 8.075405 3.981965 8.691949 5.877167 9.784111 30 Cd 8.565457 5.924853 9.675564 3.872884 10.577076 31 Cd 8.080820 7.778262 9.537681 3.908514 10.388507 32 Cd 9.884261 4.088643 10.321053 7.637843 11.701382 33 Cd 10.448280 7.542452 11.766544 4.092247 12.813162 34 Te 7.299055 6.320424 7.275524 9.614970 8.595499 35 Te 8.263199 9.576625 9.705536 6.269311 10.448327 36 Cd 10.975493 4.077804 11.869374 4.102433 12.980236 37 Te 9.030957 6.299802 9.800579 6.243793 10.646039 11 12 13 14 15 11 Te 0.000000 12 O 6.431982 0.000000 13 Te 5.161838 6.080943 0.000000 14 Te 5.216928 8.433147 5.096335 0.000000 15 H 4.979701 3.039852 3.769530 5.522343 0.000000 16 Te 4.957554 10.016808 7.311317 8.751882 8.990160 17 H 3.858025 2.702324 4.282701 6.110407 1.766559 18 Te 4.941956 11.369772 8.786134 7.215038 9.697799 19 H 5.107191 3.022078 6.551331 6.878669 3.099295 20 Cd 2.896411 8.946772 7.363629 5.296373 7.260243 21 H 6.050674 3.251636 6.252614 6.449847 2.553207 22 Cd 2.904660 6.974067 5.346890 7.411963 6.203335 23 H 8.277537 2.384419 8.102753 9.717441 4.615852 24 Te 8.827361 11.069558 5.028559 7.170264 8.661007 25 Te 7.285392 9.813405 5.024763 8.702679 8.374746 26 Te 7.356256 12.705623 8.845844 4.937053 10.051449 27 Te 8.929991 12.627664 7.380804 4.960521 9.647026 28 Cd 5.292460 6.733417 2.874065 7.291189 5.499791 29 Cd 7.362772 8.563018 2.879975 5.175399 5.944777 30 Cd 7.501810 10.008678 5.379747 2.877382 6.974069 31 Cd 5.365954 10.091826 7.356794 2.868422 7.544495 32 Cd 5.891485 9.720294 5.934931 8.669892 8.523835 33 Cd 5.914242 12.043538 8.738864 5.823751 9.809409 34 Te 5.186851 6.418837 5.189110 8.938833 6.305805 35 Te 5.239692 10.313557 8.943584 5.219212 8.384228 36 Cd 8.820956 11.855927 5.979888 5.820478 9.048401 37 Te 9.021810 9.968982 5.217993 5.147336 7.133434 16 17 18 19 20 16 Te 0.000000 17 H 7.835454 0.000000 18 Te 4.741415 8.786112 0.000000 19 H 9.673556 2.547944 9.743326 0.000000 20 Cd 5.833609 6.408980 3.066993 6.921047 0.000000 21 H 10.664136 3.100929 10.641261 1.760605 7.789600 22 Cd 3.048378 4.890663 5.794793 6.814803 5.158029 23 H 12.231622 4.681583 13.137565 3.627511 10.456959 24 Te 8.859695 9.250876 10.212243 11.428422 10.049721 25 Te 5.493334 8.095045 8.854704 10.595241 9.108582 26 Te 8.897849 10.089391 5.500038 10.847292 5.554153 27 Te 10.271584 10.326555 8.900242 11.641520 8.614072 28 Cd 5.540508 5.128417 8.511783 7.668215 7.766088 29 Cd 9.060324 6.896834 9.975908 8.838695 8.888843 30 Cd 10.079778 7.946172 9.090256 9.091768 7.814543 31 Cd 8.557964 7.595582 5.520174 7.960350 3.855910 32 Cd 2.779006 7.731122 6.785690 10.026847 7.444715 33 Cd 6.789996 9.362411 2.777904 10.197254 3.714508 34 Te 4.834479 5.191418 8.497883 7.464886 7.812536 35 Te 8.529800 7.936805 4.813822 7.773237 2.794498 36 Cd 9.520729 9.745857 9.511924 11.534739 9.311607 37 Te 11.361627 8.443904 11.335195 9.819439 10.016938 21 22 23 24 25 21 H 0.000000 22 Cd 7.832355 0.000000 23 H 3.444631 9.190125 0.000000 24 Te 10.994986 8.559486 13.027803 0.000000 25 Te 10.828598 5.527077 12.146072 4.714088 0.000000 26 Te 10.903790 9.171218 14.152110 8.888302 10.245455 27 Te 11.120640 10.155439 14.155798 5.494681 8.871989 28 Cd 7.929049 3.865481 9.072811 5.763207 3.081255 29 Cd 8.155266 7.771855 10.293528 3.091800 5.776484 30 Cd 8.329599 9.058534 11.340443 5.496626 8.538053 31 Cd 8.006722 7.838331 11.316191 9.070587 10.029774 32 Cd 10.674505 3.688280 12.077757 6.768114 2.768760 33 Cd 10.692828 7.444725 13.658306 9.488865 9.491241 34 Te 8.270871 2.789630 8.768021 8.475098 4.810759 35 Te 8.319529 7.850179 11.374993 11.350755 11.362097 36 Cd 11.011331 9.340209 13.611855 2.771395 6.768122 37 Te 8.768262 10.074056 11.241578 4.797416 8.476730 26 27 28 29 30 26 Te 0.000000 27 Te 4.787466 0.000000 28 Cd 10.052045 9.114541 0.000000 29 Cd 8.524076 5.559749 5.041327 0.000000 30 Cd 5.789701 3.058151 7.786479 3.841901 0.000000 31 Cd 3.082611 5.847953 8.913396 7.699113 5.103536 32 Cd 9.540283 9.537598 3.715143 7.383780 9.296853 33 Cd 2.770019 6.805571 9.246702 9.209386 7.389866 34 Te 11.399997 11.413945 2.804949 7.741183 10.075629 35 Te 4.819100 8.558396 10.004758 9.954074 7.808793 36 Cd 6.816474 2.775272 7.405652 3.741874 3.675434 37 Te 8.511818 4.847560 7.750540 2.799408 2.796939 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.282755 0.000000 33 Cd 3.695718 8.089572 0.000000 34 Te 10.033675 3.974261 9.980262 0.000000 35 Te 2.804408 9.996466 3.975489 10.379768 0.000000 36 Cd 7.420788 8.089579 8.084383 9.987260 9.994956 37 Te 7.759639 9.965179 9.947313 10.343972 10.337518 36 37 36 Cd 0.000000 37 Te 3.987464 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.199819 0.014188 1.844256 2 16 0 0.505601 0.959007 4.549533 3 52 0 -0.258894 -0.001509 -1.610223 4 6 0 1.840427 -0.025947 5.459722 5 48 0 1.534640 2.238955 -2.215061 6 6 0 2.010942 0.476040 6.904982 7 48 0 0.745737 -2.711424 -2.095323 8 6 0 3.139731 -0.240905 7.609728 9 48 0 -3.181302 0.429087 -1.583269 10 8 0 3.042272 -0.084473 8.981253 11 52 0 2.087438 2.350703 1.865251 12 8 0 4.092884 -0.830005 7.083649 13 52 0 1.251343 -2.739327 2.057915 14 52 0 -2.739663 0.420615 2.301369 15 1 0 1.554180 -1.084143 5.431046 16 52 0 4.390721 2.026043 -2.512741 17 1 0 2.778588 0.074411 4.902546 18 52 0 0.717729 4.993010 -2.080004 19 1 0 2.242272 1.552662 6.907330 20 48 0 0.367517 4.482572 0.923869 21 1 0 1.091737 0.353869 7.489475 22 48 0 4.383773 1.281929 0.443414 23 1 0 3.792251 -0.541513 9.431381 24 52 0 -0.836034 -5.097987 -1.862032 25 52 0 3.531196 -3.397783 -2.371188 26 52 0 -4.395678 3.040092 -1.541865 27 52 0 -5.131004 -1.690359 -1.497585 28 48 0 3.705185 -2.521155 0.577606 29 48 0 -0.979867 -4.301327 1.121904 30 48 0 -4.024130 -1.967825 1.339690 31 48 0 -3.200077 3.068581 1.299299 32 48 0 4.291665 -0.748536 -2.634270 33 48 0 -1.974945 4.321828 -1.954430 34 52 0 5.991490 -0.940139 0.953018 35 52 0 -2.045634 5.570943 1.819059 36 48 0 -3.208750 -3.666651 -1.815934 37 52 0 -3.605727 -4.646020 2.028948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0110310 0.0108600 0.0080816 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3414.3999204870 Hartrees. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. Warning! Te atom 25 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13256 LenP2D= 33057. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7529 S= 0.5014 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.39963805 A.U. after 16 cycles Convg = 0.5527D-08 -V/T = 2.2144 = 0.0000 = 0.0000 = 0.5000 = 0.7530 S= 0.5015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7530, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13256 LenP2D= 33057. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.004068363 -0.001362988 -0.002080754 2 16 0.001026107 0.001184665 0.000464481 3 52 0.001306445 0.000945793 0.002216152 4 6 -0.000432742 0.001555442 -0.001788253 5 48 -0.000190171 -0.000375316 -0.000304868 6 6 -0.001264801 -0.001986354 0.004410970 7 48 -0.000142628 0.000674896 -0.000265376 8 6 0.007329368 -0.003452060 -0.000872832 9 48 -0.000054941 -0.000211458 -0.001156367 10 8 -0.003552997 0.003179420 -0.004521251 11 52 0.000810713 -0.000118461 -0.000588056 12 8 -0.002478172 0.003344763 0.002003232 13 52 0.000243891 -0.000312499 -0.001295460 14 52 0.000603835 0.000160971 -0.000171155 15 1 0.001178247 -0.001016480 0.000425312 16 52 -0.000594937 -0.000641314 0.000796057 17 1 -0.000542398 -0.001088930 0.000292382 18 52 -0.000627736 0.000675752 0.000570201 19 1 -0.001362851 0.000961126 -0.000212114 20 48 0.001026917 0.000388501 0.000128498 21 1 0.000592757 0.000322454 0.000604947 22 48 0.000761868 -0.000936891 -0.000108724 23 1 0.000675599 -0.001810065 -0.000517126 24 52 0.001126646 -0.000479338 0.000180784 25 52 -0.000081285 -0.001213772 0.000405068 26 52 0.000032220 0.000829154 0.000680994 27 52 0.000887892 0.000282275 0.000748767 28 48 -0.001293672 0.000179413 0.000962508 29 48 0.000521963 0.001198518 0.000913369 30 48 0.000382272 -0.001156592 0.000002162 31 48 -0.001169622 -0.000576460 0.000723964 32 48 0.001578668 0.003774235 -0.003924711 33 48 0.001313652 -0.003635211 -0.003803813 34 52 0.000356373 -0.000159664 0.002727827 35 52 0.000096201 0.000763931 0.002687114 36 48 -0.004601279 0.000103933 -0.002905551 37 52 0.000606961 0.000008613 0.002571622 ------------------------------------------------------------------- Cartesian Forces: Max 0.007329368 RMS 0.001764013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005152276 RMS 0.000863003 Search for a local minimum. Step number 10 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -4.21D-03 DEPred=-2.97D-03 R= 1.42D+00 SS= 1.41D+00 RLast= 6.17D-01 DXNew= 4.5072D+00 1.8522D+00 Trust test= 1.42D+00 RLast= 6.17D-01 DXMaxT set to 2.68D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00098 0.00237 0.00237 0.00245 0.00393 Eigenvalues --- 0.00407 0.00635 0.00826 0.01222 0.01307 Eigenvalues --- 0.01339 0.01706 0.01891 0.01974 0.02014 Eigenvalues --- 0.02093 0.02201 0.02552 0.02631 0.02909 Eigenvalues --- 0.02974 0.03232 0.03295 0.03359 0.03731 Eigenvalues --- 0.04728 0.04890 0.04926 0.05041 0.05118 Eigenvalues --- 0.05203 0.05588 0.05729 0.05890 0.05983 Eigenvalues --- 0.06223 0.06300 0.06558 0.06624 0.06735 Eigenvalues --- 0.06748 0.06920 0.06959 0.07075 0.07112 Eigenvalues --- 0.07144 0.07204 0.07357 0.07459 0.07578 Eigenvalues --- 0.07633 0.07745 0.07818 0.07847 0.07908 Eigenvalues --- 0.07927 0.07982 0.08083 0.08187 0.08374 Eigenvalues --- 0.08432 0.08535 0.08647 0.09114 0.09178 Eigenvalues --- 0.09532 0.09624 0.10068 0.10207 0.10414 Eigenvalues --- 0.10497 0.11141 0.11570 0.12005 0.12220 Eigenvalues --- 0.12306 0.12746 0.13372 0.13800 0.13957 Eigenvalues --- 0.14324 0.15142 0.15535 0.15569 0.16204 Eigenvalues --- 0.16561 0.17159 0.17382 0.18214 0.18400 Eigenvalues --- 0.21990 0.22197 0.22807 0.25426 0.25606 Eigenvalues --- 0.26343 0.28472 0.30293 0.36665 0.37231 Eigenvalues --- 0.37237 0.37437 0.49368 0.54749 0.84231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.67469824D-03. DidBck=F Rises=F RFO-DIIS coefs: 4.67732 -3.67732 Iteration 1 RMS(Cart)= 0.23266147 RMS(Int)= 0.25211648 Iteration 2 RMS(Cart)= 0.14097297 RMS(Int)= 0.20034044 Iteration 3 RMS(Cart)= 0.08615622 RMS(Int)= 0.15614228 Iteration 4 RMS(Cart)= 0.06136336 RMS(Int)= 0.11652298 Iteration 5 RMS(Cart)= 0.02136723 RMS(Int)= 0.08114366 Iteration 6 RMS(Cart)= 0.01915505 RMS(Int)= 0.05150335 Iteration 7 RMS(Cart)= 0.01762429 RMS(Int)= 0.03541916 Iteration 8 RMS(Cart)= 0.00720593 RMS(Int)= 0.03403542 Iteration 9 RMS(Cart)= 0.00192859 RMS(Int)= 0.03401247 Iteration 10 RMS(Cart)= 0.00010134 RMS(Int)= 0.03401216 Iteration 11 RMS(Cart)= 0.00002636 RMS(Int)= 0.03401216 Iteration 12 RMS(Cart)= 0.00000156 RMS(Int)= 0.03401216 Iteration 13 RMS(Cart)= 0.00000037 RMS(Int)= 0.03401216 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.44579 -0.00040 -0.16025 -0.12050 -0.28075 5.16505 R2 6.58539 0.00183 0.14237 0.20527 0.31472 6.90011 R3 5.67637 0.00071 0.01069 0.07741 0.11154 5.78791 R4 5.58452 -0.00056 -0.14127 -0.08824 -0.19911 5.38541 R5 5.67380 -0.00039 -0.09687 -0.06233 -0.14539 5.52842 R6 3.57570 0.00008 0.02505 0.03531 0.06036 3.63606 R7 5.54250 0.00043 0.02580 -0.00422 0.04213 5.58463 R8 5.53797 0.00075 0.06621 0.03373 0.11920 5.65717 R9 5.58241 0.00069 0.08433 0.05128 0.16639 5.74880 R10 2.90910 -0.00098 0.00653 0.00016 0.00669 2.91579 R11 2.07228 -0.00138 -0.00995 -0.00259 -0.01254 2.05973 R12 2.07066 -0.00098 -0.00849 -0.00421 -0.01269 2.05797 R13 5.44134 0.00087 -0.01920 0.01049 -0.00653 5.43481 R14 5.43453 0.00086 -0.02920 0.00453 -0.02034 5.41419 R15 2.85645 0.00315 -0.01774 -0.00393 -0.02167 2.83478 R16 2.08096 -0.00159 -0.00694 -0.00357 -0.01051 2.07045 R17 2.07138 -0.00083 -0.01695 -0.00009 -0.01704 2.05434 R18 5.42852 0.00058 -0.04214 -0.01461 -0.05197 5.37655 R19 5.44621 0.00058 -0.06207 -0.03194 -0.09133 5.35488 R20 2.61510 0.00515 -0.04257 -0.00540 -0.04797 2.56713 R21 2.33922 0.00317 -0.01759 -0.00267 -0.02025 2.31896 R22 5.44221 0.00092 -0.03860 -0.00390 -0.03092 5.41129 R23 5.44449 0.00091 -0.01180 0.01326 0.00187 5.44635 R24 1.86497 -0.00125 -0.00028 -0.00075 -0.00103 1.86394 R25 5.47342 0.00008 -0.01278 -0.01276 -0.02935 5.44407 R26 5.48901 -0.00005 -0.10445 -0.07286 -0.18420 5.30481 R27 5.43120 0.00007 0.04845 0.03143 0.07888 5.51007 R28 5.44236 0.00022 0.03673 0.02447 0.05653 5.49890 R29 5.43746 -0.00009 -0.10089 -0.06221 -0.16269 5.27477 R30 5.42053 -0.00010 0.03136 0.01747 0.04327 5.46381 R31 5.76060 -0.00132 -0.20248 -0.19401 -0.39434 5.36626 R32 5.25156 0.00062 0.01840 0.05013 0.04575 5.29731 R33 5.79578 -0.00146 -0.20413 -0.20309 -0.39236 5.40342 R34 5.24948 0.00061 0.02369 0.05121 0.04740 5.29688 R35 5.28084 -0.00033 0.07099 0.03835 0.11071 5.39155 R36 5.27164 0.00005 0.06646 0.04366 0.10309 5.37472 R37 5.84266 -0.00164 -0.20502 -0.21018 -0.40620 5.43645 R38 5.23718 0.00060 0.04029 0.06213 0.08034 5.31752 R39 5.82273 -0.00159 -0.20583 -0.20924 -0.40985 5.41288 R40 5.23220 0.00054 0.04440 0.06557 0.08729 5.31949 R41 5.82529 -0.00161 -0.18397 -0.19026 -0.36408 5.46122 R42 5.23458 0.00052 0.03058 0.05228 0.05511 5.28969 R43 5.77907 -0.00132 -0.18624 -0.17914 -0.35947 5.41960 R44 5.24450 0.00054 0.01541 0.04254 0.03474 5.27924 R45 5.30058 0.00016 0.06494 0.04565 0.10516 5.40574 R46 5.29011 0.00006 0.06517 0.04318 0.10520 5.39532 R47 5.28545 0.00003 0.07183 0.04589 0.11764 5.40309 R48 5.29956 -0.00020 0.07040 0.04054 0.11491 5.41447 A1 2.81151 -0.00030 -0.02525 -0.02971 -0.10179 2.70972 A2 1.23633 -0.00028 -0.07761 -0.08277 -0.14004 1.09629 A3 1.77201 0.00004 -0.00642 -0.01181 -0.07118 1.70083 A4 1.48728 0.00017 0.09327 0.10980 0.24647 1.73375 A5 1.66408 -0.00011 -0.02063 -0.03027 -0.05041 1.61368 A6 1.68536 0.00017 0.00341 0.00164 -0.01369 1.67166 A7 1.59346 -0.00008 0.00127 0.00360 0.00792 1.60138 A8 2.09516 0.00002 0.00260 0.00248 -0.00534 2.08981 A9 2.10467 -0.00028 -0.02032 -0.02614 -0.03247 2.07221 A10 2.05271 0.00027 0.02206 0.03038 0.05083 2.10354 A11 1.93452 0.00007 -0.08747 -0.06793 -0.15540 1.77912 A12 1.69158 -0.00002 -0.03076 -0.01590 -0.04145 1.65013 A13 1.69424 -0.00016 -0.03256 -0.02005 -0.03209 1.66215 A14 1.69161 -0.00018 -0.07624 -0.07213 -0.14570 1.54591 A15 2.05173 0.00010 0.02535 0.02068 0.03933 2.09106 A16 2.08919 -0.00022 -0.00301 -0.00773 -0.03456 2.05464 A17 2.06625 0.00027 0.03817 0.03176 0.05890 2.12515 A18 1.93906 -0.00017 -0.02094 -0.01615 -0.03729 1.90177 A19 1.88135 -0.00046 -0.01451 -0.00310 -0.01794 1.86341 A20 1.88780 -0.00051 0.01693 0.00955 0.02660 1.91439 A21 1.94779 0.00073 0.00293 0.00553 0.00786 1.95565 A22 1.93123 0.00049 0.00727 -0.00325 0.00411 1.93534 A23 1.87399 -0.00014 0.00940 0.00840 0.01773 1.89172 A24 2.17899 -0.00027 -0.01341 -0.00909 -0.03607 2.14292 A25 2.15095 0.00000 0.01430 0.01944 0.02645 2.17740 A26 1.93630 0.00025 0.00716 -0.00786 0.01881 1.95511 A27 1.94525 0.00176 -0.02226 -0.00372 -0.02662 1.91863 A28 1.92206 -0.00014 -0.01157 -0.00045 -0.01195 1.91010 A29 1.95130 -0.00068 -0.00120 -0.00254 -0.00508 1.94621 A30 1.88163 -0.00103 0.06146 0.02149 0.08333 1.96496 A31 1.90155 -0.00021 -0.02078 -0.01437 -0.03583 1.86572 A32 1.85876 0.00021 -0.00216 0.00060 -0.00112 1.85763 A33 2.17248 -0.00032 -0.02254 -0.01611 -0.05404 2.11843 A34 2.17413 -0.00018 -0.01026 -0.00513 -0.02914 2.14499 A35 1.91995 0.00047 0.03900 0.01968 0.08784 2.00780 A36 1.93465 0.00245 -0.03222 -0.01683 -0.05148 1.88316 A37 2.21754 -0.00146 0.03395 0.01087 0.04211 2.25964 A38 2.12849 -0.00082 -0.00772 0.00575 -0.00422 2.12427 A39 2.15249 0.00013 0.01688 0.02226 0.01263 2.16512 A40 2.16821 -0.00035 -0.02199 -0.01386 -0.05818 2.11003 A41 1.96186 0.00023 0.01226 -0.00448 0.02324 1.98510 A42 1.92428 0.00227 -0.00772 0.00685 -0.00087 1.92342 A43 1.76920 0.00012 0.05152 0.05078 0.08466 1.85386 A44 1.77948 -0.00008 0.03596 0.03469 0.06917 1.84864 A45 2.19097 -0.00070 -0.05851 -0.06837 -0.13049 2.06049 A46 1.76790 0.00002 0.02819 0.02566 0.04939 1.81729 A47 1.77847 -0.00013 0.01565 0.01042 0.02207 1.80054 A48 2.13558 -0.00100 -0.07899 -0.09630 -0.17740 1.95818 A49 1.84813 -0.00008 0.03637 0.02574 0.05149 1.89962 A50 1.80176 0.00040 0.06861 0.06695 0.11837 1.92013 A51 2.18691 -0.00078 -0.07381 -0.08506 -0.15029 2.03662 A52 1.48623 -0.00011 -0.00477 0.00116 -0.02063 1.46560 A53 1.61380 0.00133 0.05694 0.08452 0.02273 1.63653 A54 1.36802 0.00054 -0.02023 -0.06461 -0.16670 1.20133 A55 1.48976 -0.00018 -0.00287 0.00482 -0.00482 1.48494 A56 1.61690 0.00117 0.05126 0.07638 0.03720 1.65410 A57 1.37437 0.00064 -0.01590 -0.05472 -0.15180 1.22257 A58 1.95306 0.00074 0.03248 0.03862 0.07434 2.02740 A59 2.33967 0.00051 0.05256 0.05974 0.04980 2.38947 A60 1.92574 -0.00140 -0.12641 -0.14797 -0.25404 1.67170 A61 1.96782 0.00066 0.03908 0.04469 0.10270 2.07052 A62 2.29067 0.00079 0.06703 0.07406 0.08370 2.37437 A63 1.95010 -0.00160 -0.14315 -0.16869 -0.29918 1.65092 A64 1.46050 -0.00016 -0.00252 0.00564 -0.01235 1.44815 A65 1.61451 0.00117 0.05933 0.08364 0.04998 1.66448 A66 1.38069 0.00057 -0.05908 -0.09132 -0.21865 1.16205 A67 1.46582 -0.00020 -0.00384 0.00119 -0.02551 1.44031 A68 1.61749 0.00127 0.05864 0.08437 0.02561 1.64311 A69 1.37270 0.00064 -0.05071 -0.08624 -0.21998 1.15273 A70 1.42840 -0.00039 -0.03623 -0.03121 -0.06808 1.36032 A71 1.61969 0.00105 0.04694 0.06982 0.01274 1.63243 A72 1.36336 0.00055 -0.01864 -0.05481 -0.14913 1.21423 A73 1.41962 -0.00023 -0.02581 -0.02236 -0.06325 1.35638 A74 1.62254 0.00117 0.04784 0.07027 0.01416 1.63670 A75 1.36037 0.00048 -0.01706 -0.05472 -0.12997 1.23040 A76 2.00767 0.00096 0.04726 0.06415 0.13492 2.14259 A77 2.30470 0.00063 0.03767 0.05338 0.05033 2.35503 A78 1.91184 -0.00169 -0.10731 -0.14498 -0.24528 1.66656 A79 2.00135 0.00092 0.04939 0.06330 0.12687 2.12822 A80 2.32977 0.00054 0.03191 0.04349 0.03260 2.36237 A81 1.90140 -0.00155 -0.09989 -0.13153 -0.21386 1.68754 A82 1.97832 0.00066 0.03650 0.04380 0.08916 2.06748 A83 2.27273 0.00072 0.06645 0.07430 0.08431 2.35703 A84 1.94944 -0.00154 -0.15075 -0.17687 -0.31552 1.63392 A85 1.95595 0.00088 0.03959 0.04983 0.07991 2.03586 A86 2.33629 0.00027 0.03177 0.04045 0.01163 2.34792 A87 1.91636 -0.00132 -0.12421 -0.14846 -0.25447 1.66189 A88 2.86120 -0.00230 -0.03422 -0.06802 -0.16162 2.69958 A89 2.87863 -0.00216 -0.03274 -0.06349 -0.15902 2.71961 A90 1.52555 0.00037 0.05057 0.08042 0.11673 1.64228 A91 1.51936 0.00051 0.07522 0.09717 0.16235 1.68171 A92 2.86755 -0.00196 -0.00968 -0.04199 -0.13319 2.73436 A93 1.51333 0.00038 0.05162 0.08011 0.11571 1.62904 D1 -2.43708 0.00070 0.41851 0.51824 0.91372 -1.52336 D2 -1.65587 -0.00004 0.07178 0.10845 0.16875 -1.48713 D3 0.40428 -0.00005 0.07212 0.11064 0.19747 0.60175 D4 2.45037 0.00026 0.11153 0.16198 0.29332 2.74370 D5 0.74863 -0.00077 -0.34789 -0.40614 -0.72688 0.02175 D6 2.82537 -0.00070 -0.33539 -0.39235 -0.69990 2.12546 D7 -1.36612 -0.00050 -0.32031 -0.37923 -0.66635 -2.03247 D8 0.01708 -0.00001 -0.00690 -0.00680 -0.02759 -0.01051 D9 2.09382 0.00006 0.00561 0.00698 -0.00062 2.09320 D10 -2.09767 0.00026 0.02068 0.02011 0.03294 -2.06473 D11 -2.09698 -0.00004 -0.00621 -0.00386 -0.01182 -2.10879 D12 -0.02023 0.00003 0.00629 0.00993 0.01516 -0.00508 D13 2.07146 0.00023 0.02136 0.02305 0.04871 2.12017 D14 2.12695 -0.00032 -0.02897 -0.03520 -0.06300 2.06395 D15 -2.07949 -0.00025 -0.01646 -0.02142 -0.03603 -2.11552 D16 0.01221 -0.00005 -0.00139 -0.00829 -0.00247 0.00973 D17 -1.77909 -0.00041 -0.07355 -0.09505 -0.23307 -2.01216 D18 2.22765 0.00035 -0.04681 -0.05708 -0.16139 2.06626 D19 1.13122 -0.00044 -0.01350 -0.01749 -0.01697 1.11425 D20 -1.14522 0.00032 0.01323 0.02048 0.05471 -1.09051 D21 2.88986 -0.00030 -0.02148 -0.03341 -0.06376 2.82610 D22 0.61341 0.00046 0.00525 0.00455 0.00792 0.62134 D23 -0.52141 -0.00024 0.00046 0.00020 0.00642 -0.51500 D24 -2.79785 0.00052 0.02720 0.03817 0.07809 -2.71976 D25 -1.92015 -0.00031 0.07227 0.07849 0.16356 -1.75659 D26 2.14891 0.00084 0.14113 0.16960 0.33013 2.47904 D27 1.12480 -0.00063 -0.04243 -0.05756 -0.10562 1.01918 D28 -1.08932 0.00052 0.02643 0.03354 0.06095 -1.02837 D29 -0.62176 -0.00061 -0.02082 -0.02351 -0.03750 -0.65926 D30 -2.83589 0.00054 0.04804 0.06759 0.12907 -2.70681 D31 2.78163 -0.00058 -0.03566 -0.04770 -0.09616 2.68547 D32 0.56751 0.00056 0.03320 0.04341 0.07041 0.63792 D33 -2.32479 -0.00052 -0.04570 -0.05564 -0.07957 -2.40436 D34 1.63415 0.00022 -0.01998 -0.01004 -0.00688 1.62727 D35 1.14174 -0.00020 0.00120 -0.00517 -0.01695 1.12479 D36 -1.18251 0.00053 0.02692 0.04043 0.05574 -1.12677 D37 2.83448 -0.00040 -0.02410 -0.04079 -0.07317 2.76131 D38 0.51023 0.00033 0.00162 0.00481 -0.00048 0.50975 D39 -0.57042 -0.00038 -0.00545 -0.01190 -0.01099 -0.58141 D40 -2.89466 0.00036 0.02027 0.03369 0.06170 -2.83297 D41 3.13941 -0.00009 0.02185 -0.00350 0.01784 -3.12594 D42 -1.00462 0.00040 0.00250 -0.00882 -0.00588 -1.01050 D43 1.01655 -0.00026 0.01473 0.00433 0.01914 1.03569 D44 1.45195 -0.00006 0.02484 0.01123 0.05081 1.50276 D45 -1.47487 0.00005 -0.02500 -0.00354 -0.01970 -1.49457 D46 -0.32351 0.00012 0.07336 0.03840 0.10388 -0.21963 D47 3.03286 0.00022 0.02352 0.02362 0.03336 3.06622 D48 -3.04988 -0.00034 -0.08485 -0.08527 -0.14617 3.08713 D49 0.30648 -0.00023 -0.13470 -0.10004 -0.21668 0.08980 D50 1.48025 -0.00006 0.01640 -0.01259 0.00423 1.48448 D51 -1.44673 0.00003 -0.02687 -0.00489 -0.03650 -1.48323 D52 -3.02906 -0.00016 -0.03101 -0.03726 -0.05415 -3.08320 D53 0.32715 -0.00006 -0.07429 -0.02956 -0.09488 0.23227 D54 -0.29711 0.00017 0.11408 0.07518 0.18346 -0.11364 D55 3.05910 0.00027 0.07081 0.08288 0.14273 -3.08135 D56 1.53577 0.00015 0.09404 0.07976 0.17004 1.70581 D57 -1.56485 0.00000 -0.06074 -0.04798 -0.11392 -1.67877 D58 -0.24556 0.00034 0.17807 0.14432 0.30403 0.05847 D59 2.93700 0.00019 0.02329 0.01658 0.02007 2.95707 D60 -2.96853 -0.00008 0.02198 0.02235 0.05399 -2.91454 D61 0.21404 -0.00023 -0.13280 -0.10539 -0.22997 -0.01593 D62 -3.07349 0.00034 -0.01819 -0.01858 -0.03659 -3.11008 D63 -0.98600 0.00010 0.03688 0.00565 0.04251 -0.94348 D64 1.07675 -0.00016 0.02588 0.00452 0.03035 1.10710 D65 1.10944 0.00055 0.01273 -0.00733 0.00554 1.11498 D66 -3.08625 0.00031 0.06781 0.01690 0.08465 -3.00161 D67 -1.02351 0.00004 0.05681 0.01576 0.07248 -0.95103 D68 -0.97621 -0.00008 -0.00583 -0.01938 -0.02511 -1.00132 D69 1.11128 -0.00032 0.04924 0.00485 0.05400 1.16528 D70 -3.10916 -0.00059 0.03824 0.00371 0.04183 -3.06733 D71 -1.14256 -0.00017 -0.06695 -0.05476 -0.12484 -1.26741 D72 0.22080 0.00024 -0.09284 -0.12774 -0.29735 -0.07655 D73 1.80699 -0.00029 -0.02116 -0.03852 -0.06055 1.74644 D74 -3.11283 0.00012 -0.04706 -0.11150 -0.23307 2.93729 D75 1.13148 0.00018 0.06911 0.05221 0.12434 1.25582 D76 -0.23820 -0.00034 0.08988 0.11396 0.28173 0.04353 D77 -1.82173 0.00033 0.02801 0.03993 0.06670 -1.75503 D78 3.09178 -0.00019 0.04878 0.10168 0.22408 -2.96732 D79 -2.83554 0.00111 -0.17984 -0.21301 -0.39379 3.05385 D80 0.38172 -0.00145 -0.06666 -0.20981 -0.27646 0.10525 D81 1.33636 0.00088 -0.19207 -0.22417 -0.41692 0.91945 D82 -1.72957 -0.00168 -0.07889 -0.22097 -0.29959 -2.02916 D83 -0.67416 0.00129 -0.21149 -0.22886 -0.44015 -1.11431 D84 2.54310 -0.00127 -0.09830 -0.22566 -0.32282 2.22027 D85 -1.12720 -0.00020 -0.04320 -0.02501 -0.06104 -1.18825 D86 0.24719 0.00022 -0.10995 -0.12688 -0.29129 -0.04409 D87 1.82666 -0.00034 -0.00971 -0.03375 -0.03434 1.79232 D88 -3.08213 0.00008 -0.07646 -0.13562 -0.26458 2.93647 D89 1.13904 0.00018 0.03848 0.02029 0.05716 1.19620 D90 -0.22730 -0.00030 0.09651 0.11703 0.28622 0.05891 D91 -1.81460 0.00034 0.00664 0.03048 0.03297 -1.78163 D92 3.10224 -0.00014 0.06467 0.12722 0.26203 -2.91892 D93 -3.12328 -0.00032 -0.22913 0.02703 -0.20413 2.95577 D94 -0.05284 0.00204 -0.33429 0.02435 -0.30791 -0.36076 D95 -1.20484 -0.00026 -0.12790 -0.11439 -0.24987 -1.45471 D96 0.14894 0.00009 -0.15651 -0.18350 -0.41272 -0.26378 D97 1.90011 -0.00014 0.00897 -0.00045 0.01427 1.91438 D98 -3.02930 0.00022 -0.01963 -0.06955 -0.14858 3.10531 D99 1.22361 0.00021 0.11294 0.10639 0.21881 1.44242 D100 -0.12592 -0.00006 0.14005 0.17570 0.36239 0.23647 D101 -1.88095 0.00007 -0.02735 -0.00965 -0.03776 -1.91871 D102 3.05270 -0.00020 -0.00024 0.05965 0.10583 -3.12466 D103 -1.70404 0.00007 0.03048 0.02781 0.06209 -1.64196 D104 1.01039 -0.00072 -0.13542 -0.16518 -0.32100 0.68939 D105 0.28182 -0.00030 0.09315 0.08189 0.14622 0.42804 D106 2.99625 -0.00109 -0.07276 -0.11111 -0.23686 2.75939 D107 1.68680 0.00002 -0.01862 -0.01919 -0.04866 1.63814 D108 -1.00757 0.00085 0.12563 0.16648 0.30296 -0.70461 D109 -0.29422 0.00030 -0.08832 -0.08056 -0.14039 -0.43461 D110 -2.98859 0.00113 0.05592 0.10511 0.21123 -2.77736 D111 -1.67560 0.00018 0.01769 0.01955 0.03204 -1.64356 D112 1.05898 -0.00048 -0.08090 -0.10312 -0.20005 0.85893 D113 0.28008 -0.00045 0.02233 0.00699 0.01145 0.29152 D114 3.01465 -0.00111 -0.07626 -0.11569 -0.22065 2.79401 D115 1.68440 -0.00012 -0.01462 -0.01660 -0.02177 1.66264 D116 -1.07539 0.00047 0.07396 0.09989 0.19448 -0.88091 D117 -0.26587 0.00045 -0.02502 -0.01118 -0.01707 -0.28294 D118 -3.02567 0.00103 0.06356 0.10532 0.19918 -2.82649 D119 -1.70354 -0.00015 0.02434 0.02634 0.06384 -1.63969 D120 0.96971 -0.00098 -0.14712 -0.17832 -0.33829 0.63143 D121 0.38303 -0.00023 0.10496 0.08490 0.16229 0.54531 D122 3.05627 -0.00106 -0.06651 -0.11976 -0.23984 2.81643 D123 1.74025 -0.00004 -0.04634 -0.04658 -0.10753 1.63272 D124 -0.94235 0.00075 0.14562 0.16064 0.31457 -0.62778 D125 -0.36705 0.00023 -0.11373 -0.08826 -0.17486 -0.54192 D126 -3.04965 0.00102 0.07823 0.11896 0.24724 -2.80241 D127 -0.44530 0.00005 0.04427 0.03430 0.08282 -0.36248 D128 2.33867 -0.00010 -0.02776 -0.06096 -0.08199 2.25669 D129 -2.07761 -0.00129 -0.01700 -0.05844 0.03238 -2.04522 D130 0.70636 -0.00143 -0.08903 -0.15370 -0.13242 0.57394 D131 -0.41675 0.00109 0.50668 0.90871 1.37840 0.96165 D132 1.05875 0.00072 0.48893 0.88804 1.33492 2.39366 D133 0.46136 -0.00003 -0.05020 -0.03609 -0.09255 0.36881 D134 -2.35710 0.00022 0.04230 0.06817 0.10500 -2.25210 D135 2.09551 0.00115 0.00429 0.04627 -0.03552 2.05999 D136 -0.72295 0.00140 0.09680 0.15053 0.16203 -0.56092 D137 0.46247 -0.00098 -0.47159 -0.85073 -1.28672 -0.82424 D138 -1.01639 -0.00060 -0.45744 -0.83652 -1.25649 -2.27288 D139 -1.11438 0.00135 0.21159 0.24863 0.46354 -0.65084 D140 1.60482 0.00094 0.07268 0.08970 0.17365 1.77847 D141 1.09857 -0.00165 -0.18287 -0.23326 -0.41814 0.68043 D142 -1.59925 -0.00126 -0.07305 -0.09011 -0.17913 -1.77838 D143 -0.47105 0.00010 0.04146 0.02476 0.07443 -0.39662 D144 2.38070 -0.00003 -0.00595 -0.03601 -0.04546 2.33524 D145 -2.10797 -0.00107 -0.02693 -0.07121 -0.01620 -2.12417 D146 0.74377 -0.00119 -0.07433 -0.13198 -0.13608 0.60769 D147 -0.45403 0.00100 0.49531 0.87525 1.34790 0.89388 D148 0.99586 0.00065 0.47807 0.85819 1.29331 2.28917 D149 0.44824 -0.00008 -0.03439 -0.01556 -0.05791 0.39034 D150 -2.37613 0.00004 0.01814 0.04517 0.06296 -2.31317 D151 2.08812 0.00119 0.03241 0.08115 0.01149 2.09961 D152 -0.73625 0.00130 0.08495 0.14187 0.13236 -0.60389 D153 0.42037 -0.00106 -0.50789 -0.90308 -1.37332 -0.95294 D154 -1.03379 -0.00064 -0.48919 -0.88070 -1.31411 -2.34790 D155 -0.39620 0.00010 0.07198 0.05104 0.12621 -0.26999 D156 2.39898 -0.00021 -0.04413 -0.06699 -0.11246 2.28652 D157 -2.04771 -0.00098 0.01271 -0.03695 0.05961 -1.98810 D158 0.74747 -0.00129 -0.10340 -0.15498 -0.17907 0.56840 D159 -0.41568 0.00109 0.50577 0.88506 1.35266 0.93698 D160 0.99899 0.00050 0.45711 0.83312 1.25987 2.25886 D161 0.37938 -0.00015 -0.06589 -0.05095 -0.11896 0.26042 D162 -2.38216 0.00002 0.02688 0.05746 0.07297 -2.30918 D163 2.03632 0.00104 -0.00776 0.03638 -0.05591 1.98040 D164 -0.72522 0.00121 0.08501 0.14479 0.13602 -0.58920 D165 0.39236 -0.00108 -0.51367 -0.90166 -1.38959 -0.99723 D166 -1.01242 -0.00061 -0.47525 -0.85806 -1.30334 -2.31576 D167 -1.14381 0.00156 0.17855 0.21084 0.38307 -0.76074 D168 1.60732 0.00136 0.10812 0.12722 0.24541 1.85273 D169 1.16816 -0.00144 -0.17779 -0.21379 -0.38470 0.78346 D170 -1.60734 -0.00125 -0.11411 -0.13100 -0.24892 -1.85626 D171 -1.05567 0.00161 0.19648 0.23673 0.43274 -0.62294 D172 1.62359 0.00124 0.06296 0.07960 0.15602 1.77961 D173 1.06226 -0.00152 -0.23192 -0.25703 -0.47406 0.58820 D174 -1.62776 -0.00115 -0.07034 -0.08939 -0.16086 -1.78862 Item Value Threshold Converged? Maximum Force 0.005152 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 3.154411 0.001800 NO RMS Displacement 0.488077 0.001200 NO Predicted change in Energy=-4.927764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.771026 -0.263099 -1.144337 2 16 0 -4.312946 -0.599321 -3.817844 3 52 0 -3.821292 0.114961 2.361038 4 6 0 -4.082778 1.215740 -4.413505 5 48 0 -0.916371 -0.001138 1.830475 6 6 0 -3.832190 1.215861 -5.935992 7 48 0 -5.163149 2.766423 2.723101 8 6 0 -3.605787 2.618662 -6.416821 9 48 0 -5.257314 -2.500681 2.953345 10 8 0 -3.279606 2.560872 -7.734282 11 52 0 -1.850613 -0.390513 -2.058601 12 8 0 -3.501575 3.657184 -5.771459 13 52 0 -6.201543 2.195364 -1.320829 14 52 0 -6.180116 -2.765337 -0.585866 15 1 0 -4.994316 1.751507 -4.148789 16 52 0 0.630463 2.316772 1.119247 17 1 0 -3.249051 1.673108 -3.882753 18 52 0 0.611334 -2.416263 1.625750 19 1 0 -2.992593 0.551077 -6.167424 20 48 0 -0.738468 -2.767628 -0.870355 21 1 0 -4.689727 0.829508 -6.481128 22 48 0 -0.719064 2.084067 -1.368428 23 1 0 -3.289507 3.465333 -8.127655 24 52 0 -7.926335 2.951531 3.375330 25 52 0 -3.922028 5.223914 2.052209 26 52 0 -3.946354 -5.037868 3.162777 27 52 0 -7.969377 -2.512091 3.928541 28 48 0 -4.226377 4.220194 -0.613227 29 48 0 -8.261759 1.910853 0.714366 30 48 0 -8.339548 -2.227136 1.098915 31 48 0 -4.306428 -4.778195 0.307128 32 48 0 -1.604546 4.005716 1.018168 33 48 0 -1.592548 -4.115442 1.961044 34 52 0 -1.548546 4.803846 -1.432729 35 52 0 -1.599035 -5.439173 -0.358141 36 48 0 -8.398514 0.178282 3.310283 37 52 0 -10.202371 -0.075893 1.376449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.733225 0.000000 3 Te 3.651380 6.239431 0.000000 4 C 3.653506 1.924120 6.868371 0.000000 5 Cd 4.876115 6.618009 2.955257 7.105928 0.000000 6 C 5.101832 2.830647 8.369755 1.542971 8.384575 7 Cd 4.928371 7.405069 2.993646 7.382613 5.146970 8 C 6.120573 4.196447 9.130486 2.491783 9.061689 9 Cd 4.694066 7.096197 3.042133 8.334375 5.133453 10 O 7.323012 5.137421 10.401509 3.671787 10.180046 11 Te 3.062830 3.033417 4.865418 3.620522 4.018624 12 O 6.195997 4.753185 8.876208 2.853504 8.823605 13 Te 2.849836 4.196682 4.852815 3.874722 6.533635 14 Te 2.925512 4.315511 4.748096 5.907506 6.417672 15 H 3.624255 2.469854 6.814112 1.089964 7.446677 16 Te 6.399659 7.570717 5.119389 7.351072 2.875978 17 H 3.682965 2.509984 6.460667 1.089029 6.394175 18 Te 6.424897 7.561913 5.157123 8.467510 2.865068 19 H 5.390464 2.930405 8.579720 2.169449 8.281426 20 Cd 4.754919 5.115284 5.315546 6.293293 3.870348 21 H 5.448094 3.045751 8.913397 2.189207 9.165748 22 Cd 4.688048 5.110400 5.235467 4.619638 3.823610 23 H 8.053747 6.011931 11.023633 4.414166 10.807986 24 Te 6.381004 8.798118 5.091787 8.857305 7.761729 25 Te 6.406716 8.277705 5.119269 7.608992 6.031941 26 Te 6.483035 8.280348 5.216328 9.824779 6.026979 27 Te 6.404804 8.776939 5.154132 9.929356 7.775067 28 Cd 4.547376 5.788332 5.085595 4.846595 5.894698 29 Cd 4.512877 6.514217 5.065028 6.651476 7.671776 30 Cd 4.650158 6.560322 5.243378 7.769187 7.784203 31 Cd 4.765364 5.871833 5.328872 7.632932 6.052548 32 Cd 5.738101 7.206165 4.674959 6.590044 4.145879 33 Cd 5.881043 7.291037 4.798293 8.675116 4.171542 34 Te 6.011778 6.521111 6.445439 5.308659 5.842603 35 Te 6.121386 6.539038 6.571207 8.179415 5.901549 36 Cd 5.761695 8.252681 4.675044 8.908356 7.629187 37 Te 5.990735 7.870196 6.459412 8.522986 9.297393 6 7 8 9 10 6 C 0.000000 7 Cd 8.896943 0.000000 8 C 1.500101 9.272830 0.000000 9 Cd 9.739814 5.272975 10.804408 0.000000 10 O 2.312628 10.627645 1.358468 11.989830 0.000000 11 Te 4.641255 6.618446 5.579413 6.417011 6.554849 12 O 2.469096 8.701255 1.227143 10.822391 2.259169 13 Te 5.279487 4.213994 5.734654 6.419733 7.057172 14 Te 7.070116 6.525631 8.343539 3.667100 9.374503 15 H 2.198078 6.948485 2.797131 8.281943 4.055990 16 Te 8.420432 6.028306 8.650392 7.825451 9.681591 17 H 2.182869 6.963937 2.728155 8.257474 3.952636 18 Te 9.493006 7.836393 10.383522 6.017530 11.292540 19 H 1.095637 9.415971 2.170970 9.880821 2.564506 20 Cd 7.148425 7.944586 8.246024 5.925531 9.053385 21 H 1.087112 9.417728 2.092877 10.021058 2.560558 22 Cd 5.595352 6.079154 5.839968 7.764879 6.878067 23 H 3.187164 11.033491 1.934900 12.737903 0.986352 24 Te 10.318686 2.845148 10.708135 6.085093 12.048576 25 Te 8.937780 2.833679 8.866330 7.890779 10.162671 26 Te 11.041275 7.910807 12.268135 2.863529 13.301552 27 Te 11.327972 6.098419 12.344718 2.882087 13.555454 28 Cd 6.124804 3.757935 6.052416 7.678113 7.372866 29 Cd 8.020683 3.790568 8.545929 5.788035 9.829752 30 Cd 9.036616 6.137029 10.118129 3.607479 11.249596 31 Cd 8.667765 7.968196 10.020772 3.618525 10.935288 32 Cd 7.817034 4.135976 7.823551 7.708491 9.027667 33 Cd 9.787849 7.790378 10.935718 4.125849 11.891959 34 Te 6.194194 5.872595 5.817942 9.292401 6.909202 35 Te 8.965985 9.461964 10.279268 5.743142 11.010562 36 Cd 10.364434 4.184596 11.114956 4.143837 12.404127 37 Te 9.783640 5.940201 10.559857 5.728855 11.742342 11 12 13 14 15 11 Te 0.000000 12 O 5.735403 0.000000 13 Te 5.114847 5.406926 0.000000 14 Te 5.152993 8.678349 5.014896 0.000000 15 H 4.340508 2.914265 3.106728 5.873876 0.000000 16 Te 4.856321 8.145691 7.255689 8.667135 7.727217 17 H 3.088963 2.750916 3.943782 6.257828 1.767165 18 Te 4.872298 10.417364 8.738691 7.151007 9.063052 19 H 4.367280 3.172342 6.040737 7.232751 3.085905 20 Cd 2.880880 8.540128 7.394552 5.449080 7.020182 21 H 5.395161 3.148188 5.547957 7.063871 2.526393 22 Cd 2.807185 5.440932 5.483814 7.345217 5.110654 23 H 7.332897 2.373487 7.511701 10.200757 4.655636 24 Te 8.809726 10.185293 5.059705 7.170978 8.163894 25 Te 7.260256 7.990069 5.074021 8.711288 7.187474 26 Te 7.297453 12.474868 8.803877 4.920002 10.032589 27 Te 8.819651 12.333338 7.269199 4.862660 9.605858 28 Cd 5.384421 5.239244 2.915805 7.253653 4.379994 29 Cd 7.354484 8.232555 2.909890 5.281154 5.861046 30 Cd 7.446434 10.258326 5.475832 2.791289 7.386378 31 Cd 5.556928 10.428453 7.407578 2.891322 7.935073 32 Cd 5.371582 7.058274 5.466321 8.328021 6.577952 33 Cd 5.486278 11.128779 8.475836 5.418055 9.128154 34 Te 5.240642 4.894256 5.335455 8.914098 5.344819 35 Te 5.333275 10.754877 8.966381 5.309196 8.809246 36 Cd 8.486664 10.888564 5.508403 5.363410 8.348734 37 Te 9.036062 10.484708 5.332967 5.221333 7.809704 16 17 18 19 20 16 Te 0.000000 17 H 6.362778 0.000000 18 Te 4.760097 7.872048 0.000000 19 H 8.327052 2.558211 9.084435 0.000000 20 Cd 5.628820 5.924331 2.859365 6.644834 0.000000 21 H 9.395854 3.088488 10.215564 1.748198 7.748071 22 Cd 2.839702 3.590480 5.566689 5.527146 4.877232 23 H 10.108935 4.607917 12.039047 3.524706 9.900808 24 Te 8.871957 8.728753 10.235527 11.007640 10.119291 25 Te 5.481520 6.948733 8.894129 9.500611 9.085217 26 Te 8.900224 9.755149 5.477936 10.917812 5.631223 27 Te 10.255111 10.040602 8.884854 11.665328 8.682209 28 Cd 5.496670 4.258241 8.512286 6.770062 7.814171 29 Cd 8.910686 6.805680 9.913946 8.773376 8.999969 30 Cd 10.055278 8.120474 8.968367 9.439707 7.870615 31 Cd 8.681646 7.764822 5.612652 8.488057 4.261359 32 Cd 2.803215 5.671374 6.820637 8.092832 7.084829 33 Cd 6.857389 8.390548 2.802986 9.476736 3.250059 34 Te 4.176865 4.323870 8.133224 6.525998 7.635424 35 Te 8.204146 8.107403 4.237870 8.460075 2.853085 36 Cd 9.533950 8.971692 9.526105 10.917412 9.210452 37 Te 11.096904 8.891955 11.066873 10.453898 10.092523 21 22 23 24 25 21 H 0.000000 22 Cd 6.593920 0.000000 23 H 3.408701 7.362216 0.000000 24 Te 10.589069 8.671821 12.413011 0.000000 25 Te 9.629019 5.640777 10.349991 4.790496 0.000000 26 Te 11.312984 9.037100 14.149549 8.928377 10.321731 27 Te 11.414184 10.087100 14.247198 5.491726 8.930142 28 Cd 6.792916 4.175477 7.610137 5.586393 2.864372 29 Cd 8.105791 7.826895 10.262604 2.876847 5.621340 30 Cd 8.951051 9.096484 11.959796 5.671984 8.714436 31 Cd 8.813266 7.922582 11.837882 9.070074 10.160475 32 Cd 8.708965 3.189460 9.315428 6.828802 2.814954 33 Cd 10.262325 7.091000 12.733016 9.594747 9.625922 34 Te 7.151833 2.844182 7.045893 8.199067 4.237294 35 Te 9.291916 7.641608 11.937892 11.152463 11.176202 36 Cd 10.490516 9.192187 12.951181 2.813910 6.861493 37 Te 9.641084 10.106081 12.274199 4.282658 8.245442 26 27 28 29 30 26 Te 0.000000 27 Te 4.811514 0.000000 28 Cd 10.002416 8.942112 0.000000 29 Cd 8.538276 5.475293 4.835274 0.000000 30 Cd 5.608912 2.867927 7.836943 4.156547 0.000000 31 Cd 2.889951 5.627349 9.045687 7.781635 4.837446 32 Cd 9.584875 9.563638 3.095391 6.985645 9.176885 33 Cd 2.799184 6.863362 9.113000 9.074625 7.059106 34 Te 11.123286 11.112750 2.860596 7.618836 10.097606 35 Te 4.250625 8.217342 10.013558 9.978228 7.607542 36 Cd 6.859425 2.793655 7.009830 3.123986 3.267976 37 Te 8.182293 4.175463 7.624150 2.855080 2.859192 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.217529 0.000000 33 Cd 3.246510 8.175719 0.000000 34 Te 10.121685 2.578185 9.543235 0.000000 35 Te 2.865213 9.544642 2.670379 10.299355 0.000000 36 Cd 7.094419 8.127795 8.159516 9.529641 9.552280 37 Te 7.616904 9.524205 9.528314 10.324341 10.285473 36 37 36 Cd 0.000000 37 Te 2.656731 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.126884 -0.048590 1.964783 2 16 0 1.028853 0.938361 4.348667 3 52 0 -0.275894 -0.099152 -1.663963 4 6 0 2.758424 0.107939 4.494329 5 48 0 1.368472 2.314448 -2.115782 6 6 0 3.414600 0.545422 5.820527 7 48 0 0.931456 -2.813298 -2.034954 8 6 0 4.784267 -0.055406 5.935947 9 48 0 -3.267114 0.281434 -1.261068 10 8 0 5.365769 0.443392 7.057773 11 52 0 1.902389 2.445115 1.865072 12 8 0 5.420944 -0.709149 5.115493 13 52 0 1.322472 -2.628371 2.156783 14 52 0 -2.750727 0.289331 2.369484 15 1 0 2.594525 -0.968899 4.454563 16 52 0 4.229664 2.220119 -2.391338 17 1 0 3.375196 0.393205 3.643329 18 52 0 0.389046 5.004198 -1.995002 19 1 0 3.428968 1.639520 5.876768 20 48 0 0.252526 4.566578 0.827375 21 1 0 2.844906 0.200731 6.679858 22 48 0 4.182074 1.709171 0.401612 23 1 0 6.194175 -0.051886 7.261084 24 52 0 -0.625596 -5.178094 -1.755320 25 52 0 3.723310 -3.236654 -2.271723 26 52 0 -4.598700 2.810915 -1.429598 27 52 0 -5.059452 -1.975543 -1.261713 28 48 0 3.699449 -2.437600 0.478836 29 48 0 -0.696148 -4.381427 1.008118 30 48 0 -4.066555 -1.985548 1.428837 31 48 0 -3.611014 2.828291 1.286279 32 48 0 4.375032 -0.528926 -1.862530 33 48 0 -2.216241 4.271206 -1.265667 34 52 0 5.862202 -0.580227 0.242875 35 52 0 -2.446951 5.441322 1.123585 36 48 0 -2.998140 -3.847489 -1.035170 37 52 0 -3.495023 -4.786885 1.399755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0118944 0.0114878 0.0079284 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3524.0493686504 Hartrees. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. Warning! Te atom 25 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. Warning! Te atom 34 may be hypervalent but has no d functions. Warning! Te atom 35 may be hypervalent but has no d functions. Warning! Te atom 37 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13422 LenP2D= 33986. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7529 S= 0.5015 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.34185252 A.U. after 18 cycles Convg = 0.7342D-08 -V/T = 2.2134 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13422 LenP2D= 33986. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000135215 -0.001906192 0.006089877 2 16 -0.003276837 0.004320619 -0.008957708 3 52 -0.000337847 -0.001675586 -0.001698708 4 6 -0.006607143 -0.009781728 -0.008102512 5 48 -0.002448154 0.001560416 0.003297028 6 6 -0.009664442 -0.000675470 0.024298844 7 48 0.002353977 -0.005246749 0.003254663 8 6 0.027564260 -0.020866754 0.003113796 9 48 0.001873626 0.006397295 0.004581743 10 8 -0.008242640 0.010160919 -0.031832505 11 52 0.007972594 -0.008466336 0.000631443 12 8 -0.011448410 0.017403654 0.014402931 13 52 -0.005851819 0.009221972 0.000434172 14 52 0.004458291 -0.006526461 -0.008514710 15 1 -0.001377477 0.001121771 -0.000164258 16 52 0.009755039 -0.008842814 0.011788884 17 1 0.001550136 -0.000833875 0.001028626 18 52 0.008469058 0.008096808 0.007359676 19 1 0.002658784 0.005615392 -0.004308218 20 48 0.001196059 0.002357058 -0.007175944 21 1 -0.005486450 -0.005476779 -0.001450259 22 48 0.004607952 0.000108767 -0.006838995 23 1 0.006901008 -0.001348434 -0.002401047 24 52 0.004271338 0.007917613 0.006510881 25 52 -0.005143956 0.003775544 0.010754528 26 52 -0.006886540 -0.000508955 0.009153662 27 52 0.008267144 -0.010189104 0.009777908 28 48 -0.013530369 -0.002426085 -0.008731572 29 48 0.002773539 0.006610501 -0.012053891 30 48 -0.006560196 -0.002440499 -0.000763871 31 48 -0.005211717 -0.000602733 -0.003725664 32 48 0.009058261 -0.002930183 0.054576016 33 48 0.007178853 0.006802868 0.034348294 34 52 -0.001295316 0.018128981 -0.059880642 35 52 -0.001996272 -0.019755601 -0.039619665 36 48 0.013697162 0.003452776 0.036912678 37 52 -0.029376711 -0.002552614 -0.036095475 ------------------------------------------------------------------- Cartesian Forces: Max 0.059880642 RMS 0.013622989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047362073 RMS 0.010900717 Search for a local minimum. Step number 11 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 DE= 5.78D-02 DEPred=-4.93D-03 R=-1.17D+01 Trust test=-1.17D+01 RLast= 5.58D+00 DXMaxT set to 1.34D+00 ITU= -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.46249. Iteration 1 RMS(Cart)= 0.18236783 RMS(Int)= 0.07543123 Iteration 2 RMS(Cart)= 0.06045523 RMS(Int)= 0.03378869 Iteration 3 RMS(Cart)= 0.01242215 RMS(Int)= 0.00793845 Iteration 4 RMS(Cart)= 0.00132249 RMS(Int)= 0.00788575 Iteration 5 RMS(Cart)= 0.00000794 RMS(Int)= 0.00788574 Iteration 6 RMS(Cart)= 0.00000039 RMS(Int)= 0.00788574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16505 0.01287 0.12984 0.00000 0.12984 5.29489 R2 6.90011 0.01288 -0.14556 0.00000 -0.13821 6.76190 R3 5.78791 0.01984 -0.05159 0.00000 -0.05729 5.73062 R4 5.38541 0.01896 0.09209 0.00000 0.08499 5.47040 R5 5.52842 0.01159 0.06724 0.00000 0.06392 5.59233 R6 3.63606 -0.00326 -0.02792 0.00000 -0.02792 3.60814 R7 5.58463 0.00432 -0.01948 0.00000 -0.01911 5.56552 R8 5.65717 0.00358 -0.05513 0.00000 -0.05504 5.60213 R9 5.74880 0.00151 -0.07695 0.00000 -0.07993 5.66887 R10 2.91579 -0.00142 -0.00310 0.00000 -0.00310 2.91270 R11 2.05973 0.00166 0.00580 0.00000 0.00580 2.06554 R12 2.05797 0.00134 0.00587 0.00000 0.00587 2.06384 R13 5.43481 -0.00122 0.00302 0.00000 0.00360 5.43841 R14 5.41419 0.00085 0.00941 0.00000 0.00912 5.42332 R15 2.83478 0.01258 0.01002 0.00000 0.01002 2.84480 R16 2.07045 -0.00046 0.00486 0.00000 0.00486 2.07531 R17 2.05434 0.00700 0.00788 0.00000 0.00788 2.06222 R18 5.37655 0.00134 0.02403 0.00000 0.02337 5.39992 R19 5.35488 0.00110 0.04224 0.00000 0.04255 5.39743 R20 2.56713 0.03251 0.02219 0.00000 0.02219 2.58932 R21 2.31896 0.02133 0.00937 0.00000 0.00937 2.32833 R22 5.41129 -0.00008 0.01430 0.00000 0.01259 5.42388 R23 5.44635 -0.00169 -0.00086 0.00000 -0.00047 5.44588 R24 1.86394 -0.00035 0.00048 0.00000 0.00048 1.86441 R25 5.44407 0.00096 0.01357 0.00000 0.01407 5.45814 R26 5.30481 0.00874 0.08519 0.00000 0.08609 5.39090 R27 5.51007 -0.00104 -0.03648 0.00000 -0.03692 5.47315 R28 5.49890 -0.00324 -0.02615 0.00000 -0.02547 5.47343 R29 5.27477 0.00986 0.07524 0.00000 0.07491 5.34968 R30 5.46381 0.00134 -0.02001 0.00000 -0.01939 5.44442 R31 5.36626 0.03674 0.18238 0.00000 0.18186 5.54811 R32 5.29731 -0.00168 -0.02116 0.00000 -0.01942 5.27789 R33 5.40342 0.02475 0.18146 0.00000 0.17827 5.58168 R34 5.29688 0.00036 -0.02192 0.00000 -0.01844 5.27844 R35 5.39155 0.00740 -0.05120 0.00000 -0.05089 5.34065 R36 5.37472 0.01190 -0.04768 0.00000 -0.04577 5.32896 R37 5.43645 0.02440 0.18787 0.00000 0.18581 5.62226 R38 5.31752 0.00075 -0.03716 0.00000 -0.03424 5.28328 R39 5.41288 0.03553 0.18955 0.00000 0.18872 5.60160 R40 5.31949 -0.00237 -0.04037 0.00000 -0.03881 5.28069 R41 5.46122 0.02524 0.16838 0.00000 0.16627 5.62748 R42 5.28969 -0.00016 -0.02549 0.00000 -0.02194 5.26775 R43 5.41960 0.02777 0.16625 0.00000 0.16453 5.58413 R44 5.27924 0.00100 -0.01607 0.00000 -0.01289 5.26635 R45 5.40574 0.01297 -0.04864 0.00000 -0.04699 5.35875 R46 5.39532 0.00869 -0.04866 0.00000 -0.04779 5.34753 R47 5.40309 0.00769 -0.05441 0.00000 -0.05416 5.34893 R48 5.41447 0.00665 -0.05314 0.00000 -0.05370 5.36077 A1 2.70972 0.00875 0.04708 0.00000 0.06360 2.77331 A2 1.09629 0.01131 0.06477 0.00000 0.06287 1.15915 A3 1.70083 -0.00408 0.03292 0.00000 0.04382 1.74466 A4 1.73375 -0.00455 -0.11399 0.00000 -0.12644 1.60732 A5 1.61368 -0.00257 0.02331 0.00000 0.02399 1.63767 A6 1.67166 -0.00004 0.00633 0.00000 0.01076 1.68242 A7 1.60138 0.00021 -0.00366 0.00000 -0.00454 1.59683 A8 2.08981 0.00212 0.00247 0.00000 0.00528 2.09509 A9 2.07221 -0.00182 0.01502 0.00000 0.01206 2.08427 A10 2.10354 0.00016 -0.02351 0.00000 -0.02386 2.07968 A11 1.77912 0.01576 0.07187 0.00000 0.07187 1.85099 A12 1.65013 0.00073 0.01917 0.00000 0.01719 1.66732 A13 1.66215 -0.00097 0.01484 0.00000 0.00983 1.67198 A14 1.54591 -0.00052 0.06739 0.00000 0.06692 1.61283 A15 2.09106 0.00262 -0.01819 0.00000 -0.01678 2.07428 A16 2.05464 -0.00091 0.01598 0.00000 0.02120 2.07584 A17 2.12515 -0.00160 -0.02724 0.00000 -0.02504 2.10010 A18 1.90177 0.00422 0.01725 0.00000 0.01729 1.91906 A19 1.86341 -0.00079 0.00830 0.00000 0.00837 1.87178 A20 1.91439 -0.00237 -0.01230 0.00000 -0.01233 1.90207 A21 1.95565 -0.00101 -0.00363 0.00000 -0.00350 1.95215 A22 1.93534 -0.00095 -0.00190 0.00000 -0.00192 1.93342 A23 1.89172 0.00082 -0.00820 0.00000 -0.00818 1.88354 A24 2.14292 0.00274 0.01668 0.00000 0.02133 2.16426 A25 2.17740 0.00251 -0.01223 0.00000 -0.00952 2.16788 A26 1.95511 -0.00497 -0.00870 0.00000 -0.01573 1.93938 A27 1.91863 0.00817 0.01231 0.00000 0.01246 1.93109 A28 1.91010 0.00273 0.00553 0.00000 0.00552 1.91562 A29 1.94621 -0.00482 0.00235 0.00000 0.00265 1.94886 A30 1.96496 -0.00921 -0.03854 0.00000 -0.03863 1.92633 A31 1.86572 0.00151 0.01657 0.00000 0.01672 1.88244 A32 1.85763 0.00107 0.00052 0.00000 0.00042 1.85805 A33 2.11843 0.00331 0.02499 0.00000 0.02954 2.14797 A34 2.14499 0.00184 0.01348 0.00000 0.01806 2.16305 A35 2.00780 -0.00497 -0.04063 0.00000 -0.04974 1.95805 A36 1.88316 0.01554 0.02381 0.00000 0.02429 1.90746 A37 2.25964 -0.01353 -0.01947 0.00000 -0.01895 2.24069 A38 2.12427 -0.00040 0.00195 0.00000 0.00241 2.12667 A39 2.16512 0.00361 -0.00584 0.00000 0.00106 2.16618 A40 2.11003 0.00481 0.02691 0.00000 0.03327 2.14330 A41 1.98510 -0.00844 -0.01075 0.00000 -0.01607 1.96902 A42 1.92342 0.00828 0.00040 0.00000 0.00040 1.92382 A43 1.85386 0.00224 -0.03916 0.00000 -0.03510 1.81876 A44 1.84864 0.00167 -0.03199 0.00000 -0.03173 1.81691 A45 2.06049 0.00760 0.06035 0.00000 0.06021 2.12070 A46 1.81729 0.00142 -0.02284 0.00000 -0.02208 1.79521 A47 1.80054 0.00159 -0.01021 0.00000 -0.00895 1.79160 A48 1.95818 0.00713 0.08204 0.00000 0.08193 2.04011 A49 1.89962 0.00082 -0.02381 0.00000 -0.02072 1.87890 A50 1.92013 0.00205 -0.05474 0.00000 -0.05093 1.86921 A51 2.03662 0.00414 0.06951 0.00000 0.06672 2.10333 A52 1.46560 0.00339 0.00954 0.00000 0.01281 1.47840 A53 1.63653 -0.01507 -0.01051 0.00000 0.01074 1.64727 A54 1.20133 0.01688 0.07710 0.00000 0.09451 1.29583 A55 1.48494 0.00269 0.00223 0.00000 0.00325 1.48819 A56 1.65410 -0.01002 -0.01721 0.00000 -0.00138 1.65272 A57 1.22257 0.00917 0.07021 0.00000 0.08844 1.31100 A58 2.02740 -0.00725 -0.03438 0.00000 -0.03491 1.99249 A59 2.38947 -0.00779 -0.02303 0.00000 -0.01125 2.37822 A60 1.67170 0.01611 0.11749 0.00000 0.11579 1.78749 A61 2.07052 -0.01143 -0.04750 0.00000 -0.05168 2.01884 A62 2.37437 -0.01416 -0.03871 0.00000 -0.02748 2.34690 A63 1.65092 0.02659 0.13837 0.00000 0.13765 1.78857 A64 1.44815 0.00243 0.00571 0.00000 0.00835 1.45650 A65 1.66448 -0.01114 -0.02311 0.00000 -0.00584 1.65864 A66 1.16205 0.01384 0.10112 0.00000 0.11713 1.27918 A67 1.44031 0.00412 0.01180 0.00000 0.01652 1.45682 A68 1.64311 -0.01463 -0.01185 0.00000 0.00901 1.65211 A69 1.15273 0.02007 0.10174 0.00000 0.11917 1.27190 A70 1.36032 0.00374 0.03148 0.00000 0.03139 1.39171 A71 1.63243 -0.00909 -0.00589 0.00000 0.01412 1.64655 A72 1.21423 0.00980 0.06897 0.00000 0.08588 1.30011 A73 1.35638 0.00342 0.02925 0.00000 0.03189 1.38827 A74 1.63670 -0.01057 -0.00655 0.00000 0.01371 1.65041 A75 1.23040 0.00979 0.06011 0.00000 0.07372 1.30412 A76 2.14259 -0.00980 -0.06240 0.00000 -0.06808 2.07451 A77 2.35503 -0.01208 -0.02328 0.00000 -0.01556 2.33947 A78 1.66656 0.02211 0.11344 0.00000 0.11390 1.78047 A79 2.12822 -0.00524 -0.05868 0.00000 -0.06155 2.06667 A80 2.36237 -0.00982 -0.01508 0.00000 -0.00712 2.35525 A81 1.68754 0.01514 0.09891 0.00000 0.09660 1.78414 A82 2.06748 -0.00863 -0.04123 0.00000 -0.04253 2.02495 A83 2.35703 -0.00995 -0.03899 0.00000 -0.02819 2.32884 A84 1.63392 0.02013 0.14592 0.00000 0.14513 1.77905 A85 2.03586 -0.00738 -0.03696 0.00000 -0.03475 2.00111 A86 2.34792 -0.00618 -0.00538 0.00000 0.00650 2.35442 A87 1.66189 0.01525 0.11769 0.00000 0.11638 1.77827 A88 2.69958 0.04736 0.07475 0.00000 0.11846 2.81804 A89 2.71961 0.02692 0.07355 0.00000 0.11329 2.83290 A90 1.64228 0.00553 -0.05399 0.00000 -0.04980 1.59249 A91 1.68171 0.00248 -0.07509 0.00000 -0.07215 1.60956 A92 2.73436 0.03144 0.06160 0.00000 0.10255 2.83691 A93 1.62904 0.00430 -0.05351 0.00000 -0.04932 1.57972 D1 -1.52336 -0.00394 -0.42259 0.00000 -0.41795 -1.94131 D2 -1.48713 -0.00458 -0.07804 0.00000 -0.07471 -1.56184 D3 0.60175 -0.00168 -0.09133 0.00000 -0.09451 0.50723 D4 2.74370 -0.00384 -0.13566 0.00000 -0.14045 2.60325 D5 0.02175 -0.00029 0.33617 0.00000 0.33086 0.35261 D6 2.12546 0.00234 0.32370 0.00000 0.31815 2.44362 D7 -2.03247 0.00065 0.30818 0.00000 0.30150 -1.73097 D8 -0.01051 0.00010 0.01276 0.00000 0.01594 0.00543 D9 2.09320 0.00272 0.00029 0.00000 0.00323 2.09644 D10 -2.06473 0.00104 -0.01523 0.00000 -0.01342 -2.07815 D11 -2.10879 -0.00167 0.00546 0.00000 0.00548 -2.10331 D12 -0.00508 0.00095 -0.00701 0.00000 -0.00722 -0.01230 D13 2.12017 -0.00073 -0.02253 0.00000 -0.02388 2.09630 D14 2.06395 -0.00186 0.02914 0.00000 0.02921 2.09316 D15 -2.11552 0.00077 0.01666 0.00000 0.01650 -2.09902 D16 0.00973 -0.00092 0.00114 0.00000 -0.00015 0.00958 D17 -2.01216 0.00417 0.10779 0.00000 0.12311 -1.88905 D18 2.06626 -0.00707 0.07464 0.00000 0.08905 2.15531 D19 1.11425 0.00473 0.00785 0.00000 0.00423 1.11848 D20 -1.09051 -0.00651 -0.02530 0.00000 -0.02983 -1.12034 D21 2.82610 0.00345 0.02949 0.00000 0.03167 2.85777 D22 0.62134 -0.00779 -0.00366 0.00000 -0.00239 0.61895 D23 -0.51500 0.00604 -0.00297 0.00000 -0.00509 -0.52009 D24 -2.71976 -0.00520 -0.03612 0.00000 -0.03915 -2.75891 D25 -1.75659 -0.00264 -0.07565 0.00000 -0.08187 -1.83845 D26 2.47904 -0.01171 -0.15268 0.00000 -0.15981 2.31924 D27 1.01918 0.00517 0.04885 0.00000 0.05039 1.06958 D28 -1.02837 -0.00390 -0.02819 0.00000 -0.02755 -1.05592 D29 -0.65926 0.00784 0.01734 0.00000 0.01506 -0.64420 D30 -2.70681 -0.00123 -0.05970 0.00000 -0.06288 -2.76970 D31 2.68547 0.00542 0.04447 0.00000 0.04756 2.73304 D32 0.63792 -0.00365 -0.03257 0.00000 -0.03038 0.60754 D33 -2.40436 0.01196 0.03680 0.00000 0.03472 -2.36964 D34 1.62727 0.00449 0.00318 0.00000 0.00085 1.62812 D35 1.12479 0.00423 0.00784 0.00000 0.01015 1.13494 D36 -1.12677 -0.00324 -0.02578 0.00000 -0.02371 -1.15048 D37 2.76131 0.00129 0.03384 0.00000 0.03599 2.79729 D38 0.50975 -0.00619 0.00022 0.00000 0.00212 0.51187 D39 -0.58141 0.00413 0.00508 0.00000 0.00294 -0.57847 D40 -2.83297 -0.00334 -0.02853 0.00000 -0.03092 -2.86389 D41 -3.12594 -0.00089 -0.00825 0.00000 -0.00814 -3.13407 D42 -1.01050 -0.00020 0.00272 0.00000 0.00262 -1.00788 D43 1.03569 -0.00091 -0.00885 0.00000 -0.00887 1.02682 D44 1.50276 0.00211 -0.02350 0.00000 -0.02700 1.47576 D45 -1.49457 -0.00011 0.00911 0.00000 0.00703 -1.48754 D46 -0.21963 0.00236 -0.04804 0.00000 -0.04541 -0.26504 D47 3.06622 0.00014 -0.01543 0.00000 -0.01138 3.05484 D48 3.08713 0.00183 0.06760 0.00000 0.06137 -3.13468 D49 0.08980 -0.00040 0.10021 0.00000 0.09540 0.18520 D50 1.48448 -0.00040 -0.00196 0.00000 -0.00149 1.48299 D51 -1.48323 -0.00126 0.01688 0.00000 0.01851 -1.46472 D52 -3.08320 0.00034 0.02504 0.00000 0.02110 -3.06211 D53 0.23227 -0.00052 0.04388 0.00000 0.04110 0.27338 D54 -0.11364 0.00099 -0.08485 0.00000 -0.08271 -0.19635 D55 -3.08135 0.00013 -0.06601 0.00000 -0.06270 3.13913 D56 1.70581 0.00019 -0.07864 0.00000 -0.07834 1.62746 D57 -1.67877 -0.00106 0.05269 0.00000 0.05332 -1.62545 D58 0.05847 -0.00035 -0.14061 0.00000 -0.13567 -0.07720 D59 2.95707 -0.00159 -0.00928 0.00000 -0.00400 2.95307 D60 -2.91454 -0.00132 -0.02497 0.00000 -0.02818 -2.94272 D61 -0.01593 -0.00257 0.10636 0.00000 0.10348 0.08755 D62 -3.11008 0.00331 0.01692 0.00000 0.01689 -3.09319 D63 -0.94348 -0.00093 -0.01966 0.00000 -0.01966 -0.96314 D64 1.10710 -0.00081 -0.01404 0.00000 -0.01403 1.09307 D65 1.11498 0.00219 -0.00256 0.00000 -0.00259 1.11239 D66 -3.00161 -0.00205 -0.03915 0.00000 -0.03913 -3.04074 D67 -0.95103 -0.00192 -0.03352 0.00000 -0.03351 -0.98454 D68 -1.00132 0.00252 0.01161 0.00000 0.01159 -0.98973 D69 1.16528 -0.00173 -0.02497 0.00000 -0.02495 1.14033 D70 -3.06733 -0.00160 -0.01935 0.00000 -0.01932 -3.08665 D71 -1.26741 -0.00082 0.05774 0.00000 0.05965 -1.20776 D72 -0.07655 0.01876 0.13752 0.00000 0.15520 0.07865 D73 1.74644 0.00163 0.02800 0.00000 0.02952 1.77596 D74 2.93729 0.02121 0.10779 0.00000 0.12507 3.06237 D75 1.25582 0.00045 -0.05751 0.00000 -0.05911 1.19671 D76 0.04353 -0.01038 -0.13030 0.00000 -0.14897 -0.10544 D77 -1.75503 -0.00206 -0.03085 0.00000 -0.03159 -1.78662 D78 -2.96732 -0.01289 -0.10364 0.00000 -0.12145 -3.08877 D79 3.05385 0.00622 0.18213 0.00000 0.18233 -3.04700 D80 0.10525 -0.00397 0.12786 0.00000 0.12785 0.23311 D81 0.91945 0.00319 0.19282 0.00000 0.19298 1.11242 D82 -2.02916 -0.00700 0.13856 0.00000 0.13850 -1.89066 D83 -1.11431 0.00600 0.20357 0.00000 0.20352 -0.91078 D84 2.22027 -0.00419 0.14930 0.00000 0.14905 2.36932 D85 -1.18825 -0.00295 0.02823 0.00000 0.02728 -1.16097 D86 -0.04409 0.01353 0.13472 0.00000 0.14858 0.10449 D87 1.79232 -0.00158 0.01588 0.00000 0.01479 1.80711 D88 2.93647 0.01490 0.12237 0.00000 0.13609 3.07257 D89 1.19620 0.00231 -0.02644 0.00000 -0.02745 1.16876 D90 0.05891 -0.02132 -0.13237 0.00000 -0.14923 -0.09031 D91 -1.78163 0.00078 -0.01525 0.00000 -0.01593 -1.79756 D92 -2.91892 -0.02285 -0.12119 0.00000 -0.13771 -3.05663 D93 2.95577 0.00156 0.09441 0.00000 0.09482 3.05060 D94 -0.36076 0.00885 0.14241 0.00000 0.14200 -0.21876 D95 -1.45471 -0.00015 0.11556 0.00000 0.11875 -1.33596 D96 -0.26378 0.01287 0.19088 0.00000 0.20830 -0.05549 D97 1.91438 -0.00051 -0.00660 0.00000 -0.00727 1.90711 D98 3.10531 0.01250 0.06872 0.00000 0.08227 -3.09560 D99 1.44242 0.00070 -0.10120 0.00000 -0.10209 1.34033 D100 0.23647 -0.01269 -0.16760 0.00000 -0.17943 0.05704 D101 -1.91871 0.00095 0.01746 0.00000 0.01749 -1.90121 D102 -3.12466 -0.01244 -0.04894 0.00000 -0.05985 3.09868 D103 -1.64196 -0.00044 -0.02871 0.00000 -0.03068 -1.67264 D104 0.68939 0.00836 0.14846 0.00000 0.15233 0.84172 D105 0.42804 0.00816 -0.06763 0.00000 -0.06315 0.36490 D106 2.75939 0.01696 0.10955 0.00000 0.11986 2.87925 D107 1.63814 0.00088 0.02250 0.00000 0.02679 1.66493 D108 -0.70461 -0.01214 -0.14012 0.00000 -0.14148 -0.84609 D109 -0.43461 -0.00799 0.06493 0.00000 0.06108 -0.37353 D110 -2.77736 -0.02101 -0.09769 0.00000 -0.10719 -2.88455 D111 -1.64356 0.00285 -0.01482 0.00000 -0.01571 -1.65926 D112 0.85893 0.01071 0.09252 0.00000 0.09499 0.95392 D113 0.29152 0.00848 -0.00529 0.00000 -0.00353 0.28799 D114 2.79401 0.01634 0.10205 0.00000 0.10716 2.90117 D115 1.66264 -0.00369 0.01007 0.00000 0.00902 1.67166 D116 -0.88091 -0.00880 -0.08994 0.00000 -0.09418 -0.97510 D117 -0.28294 -0.00911 0.00789 0.00000 0.00528 -0.27766 D118 -2.82649 -0.01422 -0.09212 0.00000 -0.09792 -2.92441 D119 -1.63969 -0.00052 -0.02953 0.00000 -0.03416 -1.67385 D120 0.63143 0.01106 0.15645 0.00000 0.15859 0.79002 D121 0.54531 0.00617 -0.07506 0.00000 -0.07118 0.47413 D122 2.81643 0.01775 0.11093 0.00000 0.12157 2.93800 D123 1.63272 -0.00015 0.04973 0.00000 0.05510 1.68781 D124 -0.62778 -0.00955 -0.14549 0.00000 -0.14563 -0.77341 D125 -0.54192 -0.00631 0.08087 0.00000 0.07710 -0.46481 D126 -2.80241 -0.01571 -0.11435 0.00000 -0.12363 -2.92604 D127 -0.36248 0.00031 -0.03830 0.00000 -0.04144 -0.40392 D128 2.25669 -0.00208 0.03792 0.00000 0.03544 2.29213 D129 -2.04522 0.02051 -0.01498 0.00000 -0.03555 -2.08077 D130 0.57394 0.01812 0.06124 0.00000 0.04133 0.61527 D131 0.96165 -0.01308 -0.63750 0.00000 -0.63339 0.32826 D132 2.39366 -0.00136 -0.61739 0.00000 -0.61264 1.78103 D133 0.36881 -0.00015 0.04280 0.00000 0.04586 0.41467 D134 -2.25210 0.00076 -0.04856 0.00000 -0.04635 -2.29845 D135 2.05999 -0.01309 0.01643 0.00000 0.03266 2.09265 D136 -0.56092 -0.01218 -0.07494 0.00000 -0.05955 -0.62047 D137 -0.82424 0.00978 0.59510 0.00000 0.59042 -0.23383 D138 -2.27288 0.00195 0.58112 0.00000 0.57595 -1.69692 D139 -0.65084 -0.01973 -0.21438 0.00000 -0.21588 -0.86672 D140 1.77847 -0.01698 -0.08031 0.00000 -0.08395 1.69452 D141 0.68043 0.02873 0.19339 0.00000 0.19372 0.87415 D142 -1.77838 0.02523 0.08284 0.00000 0.08645 -1.69193 D143 -0.39662 0.00141 -0.03442 0.00000 -0.03769 -0.43431 D144 2.33524 -0.00043 0.02102 0.00000 0.02096 2.35620 D145 -2.12417 0.01752 0.00749 0.00000 -0.00795 -2.13211 D146 0.60769 0.01569 0.06294 0.00000 0.05071 0.65840 D147 0.89388 -0.01154 -0.62339 0.00000 -0.62114 0.27273 D148 2.28917 -0.00139 -0.59814 0.00000 -0.59213 1.69703 D149 0.39034 -0.00127 0.02678 0.00000 0.03061 0.42094 D150 -2.31317 0.00041 -0.02912 0.00000 -0.02791 -2.34108 D151 2.09961 -0.02335 -0.00531 0.00000 0.01325 2.11286 D152 -0.60389 -0.02167 -0.06122 0.00000 -0.04527 -0.64916 D153 -0.95294 0.01463 0.63515 0.00000 0.63099 -0.32196 D154 -2.34790 0.00023 0.60777 0.00000 0.60016 -1.74774 D155 -0.26999 -0.00183 -0.05837 0.00000 -0.06050 -0.33049 D156 2.28652 -0.00164 0.05201 0.00000 0.05179 2.33830 D157 -1.98810 0.01236 -0.02757 0.00000 -0.04361 -2.03171 D158 0.56840 0.01255 0.08282 0.00000 0.06868 0.63708 D159 0.93698 -0.01080 -0.62559 0.00000 -0.62049 0.31650 D160 2.25886 -0.00158 -0.58268 0.00000 -0.57952 1.67934 D161 0.26042 0.00233 0.05502 0.00000 0.05686 0.31728 D162 -2.30918 0.00328 -0.03375 0.00000 -0.03106 -2.34024 D163 1.98040 -0.01327 0.02586 0.00000 0.04234 2.02275 D164 -0.58920 -0.01231 -0.06291 0.00000 -0.04557 -0.63478 D165 -0.99723 0.01066 0.64267 0.00000 0.63947 -0.35776 D166 -2.31576 0.00138 0.60279 0.00000 0.59935 -1.71641 D167 -0.76074 -0.02904 -0.17717 0.00000 -0.17590 -0.93664 D168 1.85273 -0.02778 -0.11350 0.00000 -0.11615 1.73658 D169 0.78346 0.02126 0.17792 0.00000 0.17675 0.96020 D170 -1.85626 0.01992 0.11513 0.00000 0.11646 -1.73980 D171 -0.62294 -0.02188 -0.20014 0.00000 -0.20022 -0.82316 D172 1.77961 -0.01841 -0.07216 0.00000 -0.07488 1.70473 D173 0.58820 0.02040 0.21925 0.00000 0.21633 0.80453 D174 -1.78862 0.01785 0.07440 0.00000 0.07552 -1.71310 Item Value Threshold Converged? Maximum Force 0.047362 0.000450 NO RMS Force 0.010901 0.000300 NO Maximum Displacement 1.591647 0.001800 NO RMS Displacement 0.242621 0.001200 NO Predicted change in Energy=-1.039005D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.568037 -0.071559 -1.048797 2 16 0 -4.196952 -0.527499 -3.788369 3 52 0 -3.819850 0.037914 2.448636 4 6 0 -4.127430 1.196563 -4.605917 5 48 0 -0.894620 -0.039847 2.115683 6 6 0 -3.934597 1.049534 -6.128056 7 48 0 -5.133008 2.647200 2.954237 8 6 0 -3.809988 2.400619 -6.780195 9 48 0 -5.289687 -2.524201 2.972235 10 8 0 -3.761631 2.243875 -8.140550 11 52 0 -1.652746 -0.183405 -1.876275 12 8 0 -3.621830 3.494165 -6.244636 13 52 0 -6.007694 2.437866 -1.149281 14 52 0 -6.084701 -2.591892 -0.724275 15 1 0 -5.061615 1.708852 -4.361819 16 52 0 0.731439 2.283007 1.623270 17 1 0 -3.306654 1.766101 -4.164652 18 52 0 0.632427 -2.452014 1.822625 19 1 0 -3.042353 0.442707 -6.332317 20 48 0 -0.705951 -2.690747 -0.799604 21 1 0 -4.774655 0.530145 -6.592202 22 48 0 -0.585425 2.313024 -1.000598 23 1 0 -3.763963 3.124363 -8.585660 24 52 0 -7.927435 2.908324 3.491237 25 52 0 -3.877998 5.175194 2.516004 26 52 0 -4.052447 -5.113931 2.995401 27 52 0 -8.058052 -2.601093 3.769248 28 48 0 -4.004435 4.363356 -0.332092 29 48 0 -8.207711 1.980666 0.678311 30 48 0 -8.346184 -2.031955 0.883933 31 48 0 -4.196878 -4.621256 0.062057 32 48 0 -1.390718 4.083206 1.860431 33 48 0 -1.536741 -4.152307 2.276332 34 52 0 -1.396710 5.002738 -1.244404 35 52 0 -1.596120 -5.373011 -0.785488 36 48 0 -8.415021 0.157404 3.596877 37 52 0 -10.265029 0.048892 0.886668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.801935 0.000000 3 Te 3.578241 6.273925 0.000000 4 C 3.802022 1.909347 7.155682 0.000000 5 Cd 4.848601 6.782406 2.945144 7.560402 0.000000 6 C 5.239939 2.833724 8.636908 1.541333 8.853668 7 Cd 4.871871 7.511169 2.964522 7.763469 5.087959 8 C 6.287704 4.204121 9.526479 2.505595 9.674291 9 Cd 4.764970 7.133489 2.999835 8.521932 5.120772 10 O 7.503631 5.177981 10.816678 3.704632 10.891532 11 Te 3.032515 3.201169 4.842538 3.934376 4.065845 12 O 6.372317 4.747398 9.357236 2.867055 9.477439 13 Te 2.894809 4.363136 4.846797 4.126082 6.553059 14 Te 2.959335 4.148975 4.702424 5.766320 6.443232 15 H 3.793362 2.465309 7.121538 1.093035 7.898090 16 Te 6.385012 7.840525 5.141586 7.974443 2.877880 17 H 3.831009 2.488939 6.854603 1.092136 6.965771 18 Te 6.399723 7.649177 5.139494 8.791729 2.869896 19 H 5.523384 2.957375 8.824596 2.173971 8.730082 20 Cd 4.673110 5.079316 5.262416 6.426952 3.944841 21 H 5.579792 3.051857 9.104433 2.192794 9.550227 22 Cd 4.642171 5.374324 5.247366 5.175964 3.916990 23 H 8.225859 6.044632 11.457966 4.436990 11.522331 24 Te 6.385700 8.872094 5.118449 9.106814 7.748828 25 Te 6.380625 8.506912 5.138051 8.161708 6.021416 26 Te 6.484357 8.189981 5.185996 9.879676 6.040869 27 Te 6.464698 8.736445 5.164371 10.000769 7.785179 28 Cd 4.527668 5.991943 5.145480 5.320647 5.920367 29 Cd 4.521256 6.506022 5.114848 6.722096 7.722034 30 Cd 4.674719 6.427280 5.217313 7.639350 7.810986 31 Cd 4.698031 5.620020 5.248407 7.459344 6.009292 32 Cd 5.985068 7.812970 4.755109 7.591835 4.160629 33 Cd 6.074352 7.549607 4.774958 9.093263 4.165387 34 Te 5.986991 6.700495 6.645272 5.765723 6.080292 35 Te 6.083340 6.265829 6.684507 8.010151 6.111590 36 Cd 6.036058 8.532471 4.737967 9.313921 7.667416 37 Te 6.017994 7.681782 6.631757 8.315995 9.451080 6 7 8 9 10 6 C 0.000000 7 Cd 9.299288 0.000000 8 C 1.505405 9.827022 0.000000 9 Cd 9.870316 5.173805 11.025120 0.000000 10 O 2.346593 11.186494 1.370209 12.188662 0.000000 11 Te 4.980423 6.592298 5.948051 6.497285 7.041322 12 O 2.467313 9.360569 1.232100 11.133426 2.275360 13 Te 5.568967 4.200924 6.044708 6.490342 7.345765 14 Te 6.861762 6.471882 8.171515 3.781642 9.153274 15 H 2.196466 7.376331 2.809565 8.471074 4.031751 16 Te 9.131068 6.024604 9.552834 7.821951 10.748088 17 H 2.182369 7.402060 2.738070 8.560039 4.030265 18 Te 9.814880 7.779637 10.830125 6.033096 11.858498 19 H 1.098209 9.770912 2.150182 10.021365 2.651655 20 Cd 7.266791 7.885673 8.445385 5.938446 9.358267 21 H 1.091281 9.784929 2.112959 10.053494 2.521997 22 Cd 6.253334 6.035967 6.618854 7.830213 7.814856 23 H 3.220847 11.630615 1.945669 12.954500 0.986605 24 Te 10.579633 2.857513 11.077611 6.061304 12.373111 25 Te 9.578311 2.856195 9.701661 7.841026 11.052978 26 Te 11.010888 7.836100 12.332459 2.870191 13.350329 27 Te 11.326367 6.063391 12.423926 2.881838 13.556410 28 Cd 6.676787 3.875412 6.743010 7.746540 8.094639 29 Cd 8.090311 3.883029 8.668659 5.837018 9.879738 30 Cd 8.838872 6.041950 9.948048 3.734365 10.988273 31 Cd 8.399056 7.878547 9.811872 3.749801 10.705242 32 Cd 8.915739 4.154907 9.129315 7.752154 10.441456 33 Cd 10.170673 7.721786 11.407418 4.149653 12.424681 34 Te 6.776337 6.094019 6.575707 9.465206 7.794935 35 Te 8.675286 9.529895 10.063153 5.989878 10.807558 36 Cd 10.744506 4.169374 11.572466 4.165201 12.797445 37 Te 9.501685 6.112585 10.294609 5.976991 11.340318 11 12 13 14 15 11 Te 0.000000 12 O 6.040230 0.000000 13 Te 5.134700 5.724574 0.000000 14 Te 5.173987 8.577890 5.048269 0.000000 15 H 4.623737 2.967376 3.427379 5.724930 0.000000 16 Te 4.900444 9.073136 7.288823 8.702608 8.349277 17 H 3.431130 2.722475 4.103577 6.208530 1.766930 18 Te 4.904127 10.887444 8.765521 7.185129 9.379886 19 H 4.709494 3.107231 6.295853 7.065041 3.092476 20 Cd 2.888323 8.740930 7.384675 5.380186 7.142664 21 H 5.700477 3.199254 5.897895 6.774651 2.538958 22 Cd 2.852743 6.173717 5.425744 7.374049 5.630196 23 H 7.772671 2.374311 7.797778 9.993136 4.639872 24 Te 8.817068 10.661550 5.043922 7.170675 8.445244 25 Te 7.277255 8.924141 5.046077 8.700378 7.792363 26 Te 7.334977 12.635784 8.833517 4.932213 10.084516 27 Te 8.873843 12.534357 7.333963 4.907744 9.678250 28 Cd 5.346772 5.988327 2.896266 7.270267 4.939911 29 Cd 7.360481 8.440863 2.896412 5.232849 5.947665 30 Cd 7.472483 10.182044 5.438915 2.830930 7.231870 31 Cd 5.470307 10.293935 7.387665 2.881061 7.771017 32 Cd 5.677640 8.427155 5.751694 8.559855 7.604567 33 Cd 5.745414 11.637140 8.669177 5.667670 9.531157 34 Te 5.230764 5.677083 5.277195 8.940146 5.830908 35 Te 5.303304 10.608139 8.977980 5.280694 8.657516 36 Cd 8.706314 11.443951 5.789797 5.626844 8.774575 37 Te 9.047609 10.337190 5.289347 5.200386 7.574801 16 17 18 19 20 16 Te 0.000000 17 H 7.076259 0.000000 18 Te 4.740250 8.316029 0.000000 19 H 8.995532 2.553429 9.401409 0.000000 20 Cd 5.716174 6.160414 2.953699 6.774084 0.000000 21 H 10.044083 3.094449 10.437391 1.753869 7.777062 22 Cd 2.935935 4.208972 5.670920 6.161316 5.009257 23 H 11.186545 4.647507 12.599866 3.576249 10.187719 24 Te 8.880114 9.014928 10.236636 11.244800 10.095085 25 Te 5.514402 7.521936 8.888138 10.069138 9.106490 26 Te 8.915324 9.957782 5.514459 10.904258 5.610073 27 Te 10.281771 10.227167 8.907075 11.681763 8.656549 28 Cd 5.529900 4.682003 8.520126 7.231860 7.801214 29 Cd 8.994041 6.893526 9.955207 8.842803 8.960064 30 Cd 10.078133 8.081480 9.037314 9.291332 7.851208 31 Cd 8.625227 7.710765 5.579193 8.238001 4.081163 32 Cd 2.792940 6.733603 6.841318 9.116044 7.309660 33 Cd 6.854516 8.924484 2.793230 9.873695 3.505389 34 Te 4.488821 4.759365 8.312484 7.027723 7.737229 35 Te 8.356690 8.081559 4.505652 8.165873 2.826153 36 Cd 9.595366 9.429987 9.581928 11.293178 9.320449 37 Te 11.245274 8.768332 11.219853 10.219388 10.085887 21 22 23 24 25 21 H 0.000000 22 Cd 7.210711 0.000000 23 H 3.424229 8.264052 0.000000 24 Te 10.829197 8.627634 12.776252 0.000000 25 Te 10.263523 5.603529 11.290078 4.742121 0.000000 26 Te 11.148960 9.118548 14.215263 8.922889 10.301764 27 Te 11.311278 10.136081 14.278089 5.517973 8.917068 28 Cd 7.380767 4.042325 8.349510 5.667882 2.964240 29 Cd 8.170082 7.812071 10.338090 2.975174 5.685820 30 Cd 8.672530 9.091737 11.715698 5.601763 8.635470 31 Cd 8.435041 7.890251 11.617445 9.075842 10.104156 32 Cd 9.773550 3.459411 10.755115 6.838753 2.794419 33 Cd 10.538517 7.310525 13.262478 9.600493 9.619833 34 Te 7.746841 2.819962 7.938905 8.334460 4.508570 35 Te 8.869513 7.755186 11.736592 11.267495 11.285896 36 Cd 10.826289 9.331990 13.373459 2.795793 6.850626 37 Te 9.290281 10.118439 11.893166 4.519345 8.350322 26 27 28 29 30 26 Te 0.000000 27 Te 4.791457 0.000000 28 Cd 10.044574 9.041922 0.000000 29 Cd 8.542156 5.528906 4.936158 0.000000 30 Cd 5.691489 2.954993 7.824929 4.020272 0.000000 31 Cd 2.977936 5.721276 8.995312 7.749318 4.959506 32 Cd 9.641591 9.632070 3.423033 7.231147 9.312747 33 Cd 2.787573 6.867501 9.241748 9.201569 7.266580 34 Te 11.286092 11.283990 2.835728 7.695420 10.114936 35 Te 4.516170 8.377692 10.040039 9.996620 7.714466 36 Cd 6.868827 2.786834 7.251213 3.447505 3.486847 37 Te 8.348513 4.494712 7.700326 2.829792 2.830530 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.320748 0.000000 33 Cd 3.492744 8.247300 0.000000 34 Te 10.107870 3.238144 9.809691 0.000000 35 Te 2.836796 9.821564 3.296723 10.387807 0.000000 36 Cd 7.288572 8.232132 8.223636 9.806730 9.812646 37 Te 7.701475 9.796801 9.785921 10.379266 10.360653 36 37 36 Cd 0.000000 37 Te 3.283221 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.175983 -0.022902 1.904699 2 16 0 0.800942 0.964458 4.451342 3 52 0 -0.283097 -0.053261 -1.643840 4 6 0 2.395071 0.062574 4.990750 5 48 0 1.431280 2.282551 -2.171825 6 6 0 2.816426 0.534384 6.396297 7 48 0 0.829111 -2.768549 -2.066443 8 6 0 4.109188 -0.117031 6.809418 9 48 0 -3.245237 0.347851 -1.391166 10 8 0 4.394989 0.225725 8.104913 11 52 0 1.996056 2.402133 1.852827 12 8 0 4.909751 -0.739827 6.109921 13 52 0 1.307318 -2.679852 2.106231 14 52 0 -2.725518 0.346626 2.354592 15 1 0 2.184319 -1.009704 4.967769 16 52 0 4.290439 2.145962 -2.469734 17 1 0 3.182321 0.265989 4.261627 18 52 0 0.534549 5.005457 -2.037824 19 1 0 2.919236 1.627731 6.405559 20 48 0 0.311312 4.532010 0.869124 21 1 0 2.063048 0.288311 7.146474 22 48 0 4.286822 1.520889 0.398887 23 1 0 5.195047 -0.259590 8.417589 24 52 0 -0.725772 -5.150348 -1.793043 25 52 0 3.617745 -3.325551 -2.333126 26 52 0 -4.533204 2.912153 -1.450282 27 52 0 -5.117601 -1.842003 -1.329671 28 48 0 3.713055 -2.479073 0.506083 29 48 0 -0.817804 -4.354305 1.072180 30 48 0 -4.042252 -1.978383 1.419330 31 48 0 -3.420718 2.940850 1.311900 32 48 0 4.389738 -0.640082 -2.300583 33 48 0 -2.146991 4.342837 -1.622604 34 52 0 5.957990 -0.746725 0.530458 35 52 0 -2.268263 5.529277 1.450837 36 48 0 -3.152228 -3.816281 -1.406990 37 52 0 -3.544883 -4.748994 1.716375 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0114196 0.0111344 0.0079483 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3456.8034243073 Hartrees. Warning! Te atom 14 may be hypervalent but has no d functions. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. Warning! Te atom 25 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13326 LenP2D= 33429. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.41363746 A.U. after 19 cycles Convg = 0.5947D-08 -V/T = 2.2140 = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7531, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13326 LenP2D= 33429. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.001918665 -0.001865279 0.001894826 2 16 -0.000239276 0.002936104 -0.003414415 3 52 0.000473608 -0.000196289 0.000092813 4 6 -0.002596615 -0.004758465 -0.003500059 5 48 -0.002138365 0.000582925 0.001808888 6 6 -0.004844375 -0.000269989 0.015281401 7 48 0.001482862 -0.003268238 0.001394867 8 6 0.018939264 -0.012201338 0.000175176 9 48 0.001108798 0.003719612 0.001572590 10 8 -0.008897783 0.005831246 -0.017798306 11 52 0.003198690 -0.003324007 -0.001477342 12 8 -0.006244423 0.011117287 0.008315910 13 52 -0.002354678 0.004554232 -0.000812719 14 52 0.002517481 -0.003565557 -0.004035486 15 1 -0.000269620 0.000101247 0.000252151 16 52 0.003601508 -0.004363740 0.004944883 17 1 0.000538492 -0.000981379 0.000725031 18 52 0.003306413 0.003472907 0.003459926 19 1 0.000486662 0.003299166 -0.002721675 20 48 0.000008106 -0.000002320 -0.001934859 21 1 -0.002290509 -0.003072128 -0.000137387 22 48 0.001477014 0.001510721 -0.001964860 23 1 0.003821821 -0.001928069 -0.001895125 24 52 0.002073264 0.002811336 0.002819155 25 52 -0.002082784 0.000837686 0.004277849 26 52 -0.002941941 -0.000211727 0.003753971 27 52 0.003486337 -0.004427021 0.004190663 28 48 -0.004531545 -0.001287905 -0.002714759 29 48 0.001578526 0.002171775 -0.003262994 30 48 -0.003184288 0.000125622 0.000023794 31 48 -0.001164042 0.000349773 -0.001132490 32 48 0.003530848 0.007817094 -0.004201434 33 48 0.002775355 -0.007417099 -0.004494146 34 52 -0.000420355 -0.000234379 0.000931067 35 52 -0.000570755 0.001347122 0.000683379 36 48 -0.009007672 0.000384619 -0.001752587 37 52 0.001292645 0.000404453 0.000652304 ------------------------------------------------------------------- Cartesian Forces: Max 0.018939264 RMS 0.004478787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018928142 RMS 0.002436589 Search for a local minimum. Step number 12 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 ITU= 0 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00124 0.00237 0.00243 0.00250 0.00454 Eigenvalues --- 0.00470 0.00636 0.00923 0.01266 0.01333 Eigenvalues --- 0.01362 0.01533 0.01742 0.02077 0.02196 Eigenvalues --- 0.02257 0.02327 0.02400 0.02644 0.02798 Eigenvalues --- 0.02980 0.03118 0.03193 0.03494 0.03821 Eigenvalues --- 0.04688 0.04859 0.04883 0.05099 0.05127 Eigenvalues --- 0.05251 0.05584 0.05696 0.05709 0.06092 Eigenvalues --- 0.06297 0.06410 0.06628 0.06643 0.06732 Eigenvalues --- 0.06759 0.06906 0.06952 0.07019 0.07087 Eigenvalues --- 0.07095 0.07192 0.07369 0.07449 0.07606 Eigenvalues --- 0.07641 0.07802 0.07822 0.07912 0.07928 Eigenvalues --- 0.07972 0.08017 0.08181 0.08276 0.08372 Eigenvalues --- 0.08428 0.08547 0.08680 0.09068 0.09100 Eigenvalues --- 0.09470 0.09932 0.10228 0.10300 0.10544 Eigenvalues --- 0.10770 0.11154 0.11753 0.11825 0.11946 Eigenvalues --- 0.12423 0.12566 0.13701 0.13753 0.14029 Eigenvalues --- 0.14143 0.14541 0.14665 0.15567 0.16541 Eigenvalues --- 0.16576 0.17141 0.17644 0.18675 0.18737 Eigenvalues --- 0.21988 0.22149 0.22920 0.25340 0.25777 Eigenvalues --- 0.26446 0.28477 0.30433 0.36756 0.37231 Eigenvalues --- 0.37237 0.37547 0.50832 0.54771 0.85215 RFO step: Lambda=-9.65243536D-03 EMin= 1.24074027D-03 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.04897072 RMS(Int)= 0.00207522 Iteration 2 RMS(Cart)= 0.00146786 RMS(Int)= 0.00051471 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00051470 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.29489 0.00440 -0.00008 -0.00639 -0.00647 5.28842 R2 6.76190 0.00318 0.00010 0.01055 0.01018 6.77208 R3 5.73062 0.00392 0.00003 0.06026 0.06088 5.79150 R4 5.47040 0.00384 -0.00006 0.02156 0.02209 5.49248 R5 5.59233 0.00065 -0.00005 0.02321 0.02382 5.61615 R6 3.60814 -0.00209 0.00002 0.01203 0.01205 3.62019 R7 5.56552 -0.00132 0.00001 -0.00190 -0.00296 5.56255 R8 5.60213 -0.00161 0.00004 0.00554 0.00441 5.60654 R9 5.66887 -0.00165 0.00005 0.00618 0.00515 5.67402 R10 2.91270 -0.00134 0.00000 -0.00570 -0.00570 2.90700 R11 2.06554 0.00033 0.00000 -0.00408 -0.00408 2.06145 R12 2.06384 0.00018 0.00000 -0.00279 -0.00279 2.06105 R13 5.43841 0.00118 0.00000 0.00925 0.00913 5.44753 R14 5.42332 0.00179 -0.00001 0.00968 0.00953 5.43284 R15 2.84480 0.00801 -0.00001 0.00921 0.00920 2.85401 R16 2.07531 -0.00092 0.00000 -0.00387 -0.00387 2.07145 R17 2.06222 0.00329 -0.00001 -0.00198 -0.00198 2.06024 R18 5.39992 0.00188 -0.00002 0.00393 0.00377 5.40369 R19 5.39743 0.00222 -0.00003 0.00055 0.00036 5.39779 R20 2.58932 0.01893 -0.00001 0.01234 0.01233 2.60165 R21 2.32833 0.01253 -0.00001 0.00285 0.00285 2.33118 R22 5.42388 0.00195 -0.00001 0.00728 0.00713 5.43101 R23 5.44588 0.00104 0.00000 0.00888 0.00877 5.45465 R24 1.86441 -0.00088 0.00000 -0.00265 -0.00265 1.86177 R25 5.45814 0.00018 -0.00001 -0.00188 -0.00185 5.45629 R26 5.39090 0.00317 -0.00005 -0.00135 -0.00132 5.38958 R27 5.47315 -0.00149 0.00002 0.00770 0.00780 5.48095 R28 5.47343 -0.00154 0.00002 0.00311 0.00312 5.47655 R29 5.34968 0.00390 -0.00005 0.00820 0.00826 5.35794 R30 5.44442 -0.00034 0.00001 0.00985 0.00996 5.45438 R31 5.54811 0.00346 -0.00012 -0.02553 -0.02571 5.52241 R32 5.27789 0.00432 0.00001 0.03051 0.03158 5.30947 R33 5.58168 0.00261 -0.00012 -0.03535 -0.03549 5.54619 R34 5.27844 0.00384 0.00002 0.02848 0.02932 5.30776 R35 5.34065 0.00049 0.00003 0.02048 0.02006 5.36072 R36 5.32896 0.00163 0.00003 0.03216 0.03162 5.36058 R37 5.62226 0.00217 -0.00012 -0.03968 -0.03984 5.58242 R38 5.28328 0.00374 0.00003 0.03140 0.03234 5.31563 R39 5.60160 0.00311 -0.00012 -0.03308 -0.03314 5.56846 R40 5.28069 0.00380 0.00003 0.03362 0.03468 5.31536 R41 5.62748 0.00200 -0.00011 -0.03999 -0.04005 5.58743 R42 5.26775 0.00357 0.00002 0.02929 0.03014 5.29788 R43 5.58413 0.00275 -0.00011 -0.02975 -0.02988 5.55425 R44 5.26635 0.00405 0.00001 0.02749 0.02845 5.29480 R45 5.35875 0.00149 0.00003 0.03038 0.02989 5.38864 R46 5.34753 0.00086 0.00003 0.02469 0.02425 5.37178 R47 5.34893 0.00114 0.00004 0.03015 0.02969 5.37862 R48 5.36077 0.00052 0.00003 0.02180 0.02141 5.38217 A1 2.77331 0.00153 -0.00002 0.00200 0.00185 2.77517 A2 1.15915 0.00249 -0.00004 0.01529 0.01546 1.17462 A3 1.74466 -0.00123 -0.00002 -0.00852 -0.00830 1.73636 A4 1.60732 -0.00078 0.00007 0.00908 0.00933 1.61665 A5 1.63767 -0.00107 -0.00001 -0.01680 -0.01701 1.62066 A6 1.68242 0.00008 0.00000 -0.00055 -0.00084 1.68158 A7 1.59683 0.00031 0.00000 0.00138 0.00114 1.59797 A8 2.09509 0.00014 0.00000 -0.00551 -0.00553 2.08956 A9 2.08427 -0.00051 -0.00001 0.00697 0.00691 2.09118 A10 2.07968 0.00053 0.00002 0.00239 0.00247 2.08215 A11 1.85099 0.00520 -0.00005 0.02570 0.02565 1.87664 A12 1.66732 0.00124 -0.00001 0.01433 0.01469 1.68201 A13 1.67198 0.00039 -0.00001 0.00564 0.00599 1.67796 A14 1.61283 0.00016 -0.00004 0.00070 0.00103 1.61386 A15 2.07428 -0.00006 0.00001 0.00018 -0.00014 2.07414 A16 2.07584 -0.00006 -0.00001 -0.00293 -0.00302 2.07281 A17 2.10010 -0.00037 0.00002 -0.00291 -0.00304 2.09706 A18 1.91906 0.00163 -0.00001 -0.00558 -0.00558 1.91349 A19 1.87178 -0.00045 -0.00001 -0.00474 -0.00473 1.86705 A20 1.90207 -0.00150 0.00001 -0.00910 -0.00908 1.89299 A21 1.95215 0.00007 0.00000 0.00805 0.00801 1.96016 A22 1.93342 -0.00006 0.00000 0.00708 0.00703 1.94045 A23 1.88354 0.00023 0.00001 0.00363 0.00355 1.88708 A24 2.16426 0.00027 -0.00001 -0.00473 -0.00531 2.15895 A25 2.16788 0.00016 0.00001 -0.00102 -0.00160 2.16628 A26 1.93938 -0.00045 0.00000 0.00571 0.00688 1.94626 A27 1.93109 0.00546 -0.00001 0.00485 0.00484 1.93593 A28 1.91562 0.00128 0.00000 0.00047 0.00047 1.91609 A29 1.94886 -0.00283 0.00000 -0.00151 -0.00151 1.94734 A30 1.92633 -0.00543 0.00002 -0.00083 -0.00082 1.92552 A31 1.88244 0.00050 -0.00001 -0.00157 -0.00158 1.88086 A32 1.85805 0.00068 0.00000 -0.00172 -0.00172 1.85633 A33 2.14797 0.00036 -0.00001 -0.00191 -0.00251 2.14547 A34 2.16305 0.00014 -0.00001 -0.00250 -0.00307 2.15997 A35 1.95805 -0.00057 0.00002 0.00331 0.00448 1.96253 A36 1.90746 0.00879 -0.00002 0.00865 0.00840 1.91586 A37 2.24069 -0.00739 0.00001 -0.00372 -0.00395 2.23675 A38 2.12667 -0.00064 0.00000 -0.00012 -0.00035 2.12633 A39 2.16618 0.00035 0.00001 0.00024 -0.00050 2.16568 A40 2.14330 0.00080 -0.00001 -0.00039 -0.00115 2.14215 A41 1.96902 -0.00110 0.00000 0.00028 0.00175 1.97078 A42 1.92382 0.00505 0.00000 0.01175 0.01175 1.93557 A43 1.81876 0.00050 0.00003 0.00609 0.00602 1.82478 A44 1.81691 0.00017 0.00002 0.01455 0.01442 1.83133 A45 2.12070 -0.00084 -0.00004 -0.01961 -0.01957 2.10113 A46 1.79521 0.00006 0.00002 0.00856 0.00833 1.80354 A47 1.79160 -0.00007 0.00001 0.00516 0.00496 1.79656 A48 2.04011 -0.00117 -0.00005 -0.02897 -0.02896 2.01115 A49 1.87890 -0.00052 0.00002 0.00584 0.00560 1.88451 A50 1.86921 0.00042 0.00004 0.00349 0.00330 1.87250 A51 2.10333 -0.00085 -0.00005 -0.02165 -0.02153 2.08180 A52 1.47840 -0.00041 0.00000 -0.00310 -0.00316 1.47525 A53 1.64727 0.00366 0.00002 0.04553 0.04533 1.69260 A54 1.29583 -0.00102 -0.00004 -0.00673 -0.00712 1.28871 A55 1.48819 -0.00008 0.00000 -0.00441 -0.00447 1.48372 A56 1.65272 0.00367 0.00002 0.04322 0.04291 1.69563 A57 1.31100 -0.00058 -0.00004 -0.00013 -0.00106 1.30994 A58 1.99249 0.00046 0.00002 0.01564 0.01586 2.00834 A59 2.37822 -0.00099 0.00002 -0.01748 -0.01731 2.36092 A60 1.78749 0.00015 -0.00008 -0.01383 -0.01477 1.77271 A61 2.01884 0.00037 0.00003 0.01275 0.01295 2.03178 A62 2.34690 -0.00146 0.00003 -0.01705 -0.01675 2.33015 A63 1.78857 0.00052 -0.00009 -0.01114 -0.01216 1.77642 A64 1.45650 -0.00012 0.00000 0.00218 0.00208 1.45859 A65 1.65864 0.00351 0.00002 0.04591 0.04568 1.70433 A66 1.27918 0.00056 -0.00006 0.00298 0.00219 1.28137 A67 1.45682 -0.00044 -0.00001 -0.00198 -0.00208 1.45474 A68 1.65211 0.00359 0.00002 0.04390 0.04378 1.69590 A69 1.27190 0.00089 -0.00006 0.00536 0.00511 1.27701 A70 1.39171 0.00023 -0.00002 -0.00329 -0.00336 1.38835 A71 1.64655 0.00347 0.00001 0.04074 0.04042 1.68697 A72 1.30011 0.00019 -0.00004 0.00403 0.00310 1.30321 A73 1.38827 0.00005 -0.00002 0.00241 0.00236 1.39063 A74 1.65041 0.00319 0.00002 0.04251 0.04226 1.69267 A75 1.30412 -0.00067 -0.00003 -0.00422 -0.00510 1.29902 A76 2.07451 0.00126 0.00004 0.02025 0.02056 2.09506 A77 2.33947 -0.00016 0.00002 -0.00837 -0.00808 2.33139 A78 1.78047 -0.00159 -0.00007 -0.02307 -0.02398 1.75649 A79 2.06667 0.00113 0.00004 0.01869 0.01897 2.08564 A80 2.35525 -0.00053 0.00001 -0.01087 -0.01067 2.34458 A81 1.78414 -0.00107 -0.00007 -0.01912 -0.02003 1.76411 A82 2.02495 0.00013 0.00003 0.00959 0.00986 2.03481 A83 2.32884 -0.00091 0.00003 -0.01381 -0.01354 2.31530 A84 1.77905 0.00030 -0.00009 -0.01175 -0.01281 1.76623 A85 2.00111 0.00049 0.00003 0.01698 0.01728 2.01839 A86 2.35442 -0.00040 0.00001 -0.01654 -0.01628 2.33814 A87 1.77827 -0.00047 -0.00008 -0.01554 -0.01654 1.76173 A88 2.81804 -0.00838 -0.00002 -0.09406 -0.09375 2.72429 A89 2.83290 -0.00809 -0.00003 -0.08935 -0.08911 2.74379 A90 1.59249 0.00157 0.00004 0.02640 0.02611 1.61860 A91 1.60956 0.00099 0.00005 0.03450 0.03445 1.64401 A92 2.83691 -0.00808 -0.00002 -0.09361 -0.09330 2.74361 A93 1.57972 0.00139 0.00004 0.02570 0.02549 1.60521 D1 -1.94131 -0.00095 0.00028 -0.01103 -0.01077 -1.95208 D2 -1.56184 -0.00125 0.00005 -0.03988 -0.03975 -1.60158 D3 0.50723 -0.00069 0.00006 -0.04305 -0.04307 0.46416 D4 2.60325 -0.00050 0.00009 -0.03979 -0.03968 2.56357 D5 0.35261 0.00017 -0.00022 -0.03104 -0.03125 0.32136 D6 2.44362 0.00039 -0.00021 -0.02743 -0.02766 2.41595 D7 -1.73097 0.00008 -0.00020 -0.02965 -0.02992 -1.76089 D8 0.00543 0.00007 -0.00001 -0.00687 -0.00681 -0.00137 D9 2.09644 0.00029 0.00000 -0.00326 -0.00322 2.09322 D10 -2.07815 -0.00002 0.00001 -0.00548 -0.00547 -2.08362 D11 -2.10331 0.00010 0.00000 0.00168 0.00172 -2.10159 D12 -0.01230 0.00032 0.00000 0.00529 0.00530 -0.00700 D13 2.09630 0.00001 0.00001 0.00307 0.00305 2.09934 D14 2.09316 -0.00049 -0.00002 -0.00089 -0.00087 2.09229 D15 -2.09902 -0.00027 -0.00001 0.00273 0.00272 -2.09630 D16 0.00958 -0.00057 0.00000 0.00050 0.00047 0.01004 D17 -1.88905 -0.00082 -0.00006 -0.01181 -0.01184 -1.90089 D18 2.15531 -0.00020 -0.00004 0.00010 0.00007 2.15538 D19 1.11848 -0.00018 -0.00001 -0.00120 -0.00127 1.11721 D20 -1.12034 0.00045 0.00001 0.01071 0.01064 -1.10970 D21 2.85777 -0.00071 -0.00002 -0.01281 -0.01316 2.84461 D22 0.61895 -0.00008 0.00000 -0.00090 -0.00125 0.61770 D23 -0.52009 0.00013 0.00000 0.00605 0.00651 -0.51357 D24 -2.75891 0.00075 0.00002 0.01796 0.01843 -2.74048 D25 -1.83845 -0.00196 0.00005 -0.01104 -0.01113 -1.84958 D26 2.31924 -0.00066 0.00009 0.01534 0.01544 2.33468 D27 1.06958 -0.00094 -0.00003 -0.01896 -0.01905 1.05052 D28 -1.05592 0.00035 0.00002 0.00742 0.00751 -1.04841 D29 -0.64420 0.00024 -0.00001 0.00214 0.00237 -0.64183 D30 -2.76970 0.00154 0.00004 0.02852 0.02894 -2.74076 D31 2.73304 -0.00045 -0.00003 -0.01729 -0.01781 2.71522 D32 0.60754 0.00084 0.00002 0.00909 0.00876 0.61630 D33 -2.36964 0.00118 -0.00002 -0.00378 -0.00383 -2.37347 D34 1.62812 0.00231 0.00000 0.01693 0.01704 1.64516 D35 1.13494 -0.00029 0.00000 -0.00759 -0.00765 1.12729 D36 -1.15048 0.00084 0.00002 0.01313 0.01322 -1.13726 D37 2.79729 -0.00138 -0.00002 -0.02559 -0.02610 2.77120 D38 0.51187 -0.00026 0.00000 -0.00488 -0.00522 0.50665 D39 -0.57847 -0.00061 0.00000 -0.00799 -0.00760 -0.58606 D40 -2.86389 0.00052 0.00002 0.01273 0.01328 -2.85061 D41 -3.13407 -0.00056 0.00001 -0.01325 -0.01324 3.13588 D42 -1.00788 0.00021 0.00000 -0.00969 -0.00970 -1.01757 D43 1.02682 -0.00054 0.00001 -0.01270 -0.01270 1.01412 D44 1.47576 0.00032 0.00001 0.00530 0.00544 1.48121 D45 -1.48754 0.00044 -0.00001 0.00509 0.00499 -1.48255 D46 -0.26504 -0.00083 0.00003 -0.00952 -0.00997 -0.27501 D47 3.05484 -0.00071 0.00001 -0.00973 -0.01042 3.04442 D48 -3.13468 0.00120 -0.00005 0.01377 0.01443 -3.12025 D49 0.18520 0.00132 -0.00007 0.01355 0.01398 0.19918 D50 1.48299 -0.00064 0.00000 -0.00931 -0.00920 1.47379 D51 -1.46472 -0.00011 -0.00001 -0.00219 -0.00234 -1.46706 D52 -3.06211 0.00101 -0.00002 0.01057 0.01127 -3.05083 D53 0.27338 0.00154 -0.00003 0.01770 0.01813 0.29151 D54 -0.19635 -0.00100 0.00006 -0.01303 -0.01346 -0.20981 D55 3.13913 -0.00047 0.00004 -0.00591 -0.00660 3.13253 D56 1.62746 -0.00032 0.00005 0.00123 0.00135 1.62882 D57 -1.62545 0.00017 -0.00003 0.00277 0.00267 -1.62278 D58 -0.07720 -0.00183 0.00009 -0.01528 -0.01572 -0.09293 D59 2.95307 -0.00134 0.00001 -0.01374 -0.01440 2.93866 D60 -2.94272 0.00018 0.00001 0.00786 0.00854 -2.93417 D61 0.08755 0.00067 -0.00007 0.00940 0.00987 0.09742 D62 -3.09319 0.00204 -0.00001 0.00158 0.00156 -3.09163 D63 -0.96314 -0.00032 0.00001 0.00405 0.00406 -0.95908 D64 1.09307 -0.00041 0.00001 0.00128 0.00129 1.09436 D65 1.11239 0.00149 0.00000 0.00606 0.00609 1.11847 D66 -3.04074 -0.00087 0.00003 0.00853 0.00859 -3.03216 D67 -0.98454 -0.00096 0.00002 0.00577 0.00582 -0.97872 D68 -0.98973 0.00119 -0.00001 -0.00887 -0.00890 -0.99863 D69 1.14033 -0.00117 0.00002 -0.00640 -0.00641 1.13392 D70 -3.08665 -0.00126 0.00001 -0.00916 -0.00917 -3.09582 D71 -1.20776 0.00010 -0.00004 -0.00703 -0.00748 -1.21524 D72 0.07865 -0.00140 -0.00008 -0.01957 -0.02093 0.05772 D73 1.77596 0.00004 -0.00002 -0.00730 -0.00768 1.76828 D74 3.06237 -0.00146 -0.00006 -0.01984 -0.02113 3.04124 D75 1.19671 -0.00036 0.00004 0.00615 0.00656 1.20327 D76 -0.10544 0.00063 0.00007 0.01144 0.01325 -0.09219 D77 -1.78662 -0.00031 0.00002 0.00682 0.00716 -1.77946 D78 -3.08877 0.00068 0.00006 0.01211 0.01385 -3.07492 D79 -3.04700 0.00358 -0.00012 0.00404 0.00391 -3.04309 D80 0.23311 -0.00282 -0.00008 -0.03573 -0.03580 0.19730 D81 1.11242 0.00197 -0.00012 0.00075 0.00062 1.11304 D82 -1.89066 -0.00444 -0.00009 -0.03902 -0.03910 -1.92975 D83 -0.91078 0.00379 -0.00013 0.00415 0.00401 -0.90677 D84 2.36932 -0.00261 -0.00010 -0.03561 -0.03570 2.33362 D85 -1.16097 -0.00054 -0.00002 -0.00657 -0.00700 -1.16796 D86 0.10449 -0.00050 -0.00008 -0.01006 -0.01151 0.09297 D87 1.80711 -0.00095 -0.00001 -0.01346 -0.01383 1.79328 D88 3.07257 -0.00092 -0.00007 -0.01695 -0.01835 3.05422 D89 1.16876 0.00064 0.00002 0.00649 0.00695 1.17571 D90 -0.09031 0.00031 0.00008 0.00773 0.00884 -0.08147 D91 -1.79756 0.00104 0.00001 0.01338 0.01378 -1.78379 D92 -3.05663 0.00071 0.00007 0.01462 0.01566 -3.04097 D93 3.05060 0.00065 -0.00006 -0.00928 -0.00939 3.04120 D94 -0.21876 0.00585 -0.00009 0.02700 0.02695 -0.19181 D95 -1.33596 0.00028 -0.00007 -0.00798 -0.00847 -1.34443 D96 -0.05549 -0.00022 -0.00011 -0.01291 -0.01470 -0.07019 D97 1.90711 -0.00026 0.00000 -0.00934 -0.00953 1.89759 D98 -3.09560 -0.00077 -0.00004 -0.01427 -0.01576 -3.11136 D99 1.34033 -0.00004 0.00007 0.00650 0.00703 1.34737 D100 0.05704 0.00133 0.00010 0.01968 0.02130 0.07834 D101 -1.90121 0.00047 -0.00001 0.00789 0.00811 -1.89310 D102 3.09868 0.00184 0.00003 0.02107 0.02238 3.12106 D103 -1.67264 0.00015 0.00002 0.00534 0.00599 -1.66664 D104 0.84172 -0.00054 -0.00009 -0.03216 -0.03191 0.80980 D105 0.36490 0.00028 0.00005 0.01779 0.01807 0.38297 D106 2.87925 -0.00041 -0.00007 -0.01971 -0.01983 2.85942 D107 1.66493 -0.00002 -0.00001 -0.01067 -0.01142 1.65351 D108 -0.84609 0.00094 0.00009 0.02520 0.02486 -0.82123 D109 -0.37353 -0.00032 -0.00004 -0.01891 -0.01924 -0.39277 D110 -2.88455 0.00064 0.00006 0.01696 0.01704 -2.86751 D111 -1.65926 0.00116 0.00001 0.01882 0.01949 -1.63978 D112 0.95392 -0.00059 -0.00006 -0.01734 -0.01700 0.93692 D113 0.28799 0.00060 0.00000 0.01757 0.01775 0.30574 D114 2.90117 -0.00116 -0.00006 -0.01859 -0.01874 2.88243 D115 1.67166 -0.00117 -0.00001 -0.01878 -0.01939 1.65227 D116 -0.97510 0.00041 0.00006 0.01893 0.01868 -0.95642 D117 -0.27766 -0.00068 -0.00001 -0.01954 -0.01971 -0.29736 D118 -2.92441 0.00090 0.00006 0.01817 0.01836 -2.90605 D119 -1.67385 0.00029 0.00002 0.01532 0.01602 -1.65783 D120 0.79002 -0.00049 -0.00010 -0.01946 -0.01927 0.77075 D121 0.47413 -0.00024 0.00005 0.00897 0.00932 0.48346 D122 2.93800 -0.00103 -0.00007 -0.02582 -0.02597 2.91204 D123 1.68781 -0.00073 -0.00003 -0.01369 -0.01437 1.67344 D124 -0.77341 0.00014 0.00009 0.01978 0.01959 -0.75382 D125 -0.46481 0.00025 -0.00005 -0.00859 -0.00894 -0.47375 D126 -2.92604 0.00112 0.00007 0.02488 0.02502 -2.90102 D127 -0.40392 0.00002 0.00002 0.01455 0.01538 -0.38854 D128 2.29213 -0.00135 -0.00003 -0.01574 -0.01510 2.27702 D129 -2.08077 -0.00406 0.00000 -0.03484 -0.03404 -2.11482 D130 0.61527 -0.00542 -0.00005 -0.06512 -0.06452 0.55075 D131 0.32826 0.00111 0.00042 0.03883 0.03914 0.36740 D132 1.78103 -0.00051 0.00040 0.02150 0.02121 1.80224 D133 0.41467 -0.00015 -0.00003 -0.01261 -0.01335 0.40132 D134 -2.29845 0.00078 0.00003 0.01797 0.01750 -2.28094 D135 2.09265 0.00376 0.00000 0.03360 0.03273 2.12538 D136 -0.62047 0.00468 0.00006 0.06419 0.06359 -0.55689 D137 -0.23383 -0.00114 -0.00039 -0.05179 -0.05182 -0.28565 D138 -1.69692 0.00003 -0.00038 -0.03525 -0.03498 -1.73191 D139 -0.86672 0.00025 0.00014 0.02188 0.02158 -0.84514 D140 1.69452 -0.00026 0.00005 -0.00544 -0.00533 1.68919 D141 0.87415 -0.00065 -0.00013 -0.02551 -0.02517 0.84898 D142 -1.69193 0.00016 -0.00005 0.00080 0.00081 -1.69112 D143 -0.43431 0.00011 0.00002 0.01461 0.01546 -0.41885 D144 2.35620 -0.00106 -0.00001 -0.01344 -0.01277 2.34343 D145 -2.13211 -0.00354 -0.00001 -0.03269 -0.03176 -2.16387 D146 0.65840 -0.00472 -0.00005 -0.06074 -0.05999 0.59841 D147 0.27273 0.00064 0.00041 0.04157 0.04174 0.31448 D148 1.69703 -0.00052 0.00039 0.02973 0.02969 1.72672 D149 0.42094 0.00001 -0.00002 -0.01054 -0.01138 0.40956 D150 -2.34108 0.00114 0.00002 0.01543 0.01467 -2.32640 D151 2.11286 0.00380 0.00001 0.03571 0.03480 2.14765 D152 -0.64916 0.00493 0.00005 0.06168 0.06085 -0.58831 D153 -0.32196 -0.00055 -0.00041 -0.03282 -0.03306 -0.35502 D154 -1.74774 0.00095 -0.00040 -0.01722 -0.01741 -1.76515 D155 -0.33049 -0.00042 0.00004 0.00519 0.00602 -0.32447 D156 2.33830 -0.00113 -0.00003 -0.02272 -0.02212 2.31618 D157 -2.03171 -0.00399 0.00001 -0.03814 -0.03723 -2.06894 D158 0.63708 -0.00469 -0.00006 -0.06605 -0.06537 0.57172 D159 0.31650 0.00072 0.00041 0.05069 0.05082 0.36732 D160 1.67934 -0.00005 0.00038 0.03559 0.03553 1.71486 D161 0.31728 0.00064 -0.00003 -0.00822 -0.00911 0.30817 D162 -2.34024 0.00163 0.00002 0.02008 0.01935 -2.32089 D163 2.02275 0.00415 -0.00001 0.03707 0.03623 2.05898 D164 -0.63478 0.00515 0.00005 0.06537 0.06469 -0.57008 D165 -0.35776 -0.00085 -0.00042 -0.04475 -0.04503 -0.40279 D166 -1.71641 0.00014 -0.00039 -0.03407 -0.03378 -1.75019 D167 -0.93664 -0.00023 0.00012 0.01768 0.01748 -0.91917 D168 1.73658 -0.00123 0.00007 -0.00553 -0.00519 1.73139 D169 0.96020 -0.00015 -0.00012 -0.02266 -0.02237 0.93783 D170 -1.73980 0.00084 -0.00007 0.00363 0.00344 -1.73636 D171 -0.82316 0.00044 0.00013 0.02247 0.02220 -0.80096 D172 1.70473 -0.00025 0.00005 -0.00292 -0.00298 1.70175 D173 0.80453 0.00021 -0.00014 -0.01322 -0.01298 0.79154 D174 -1.71310 0.00075 -0.00005 0.00858 0.00844 -1.70467 Item Value Threshold Converged? Maximum Force 0.018928 0.000450 NO RMS Force 0.002437 0.000300 NO Maximum Displacement 0.248456 0.001800 NO RMS Displacement 0.048818 0.001200 NO Predicted change in Energy=-5.575909D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.553513 -0.069982 -1.056187 2 16 0 -4.171213 -0.490651 -3.796360 3 52 0 -3.813204 0.029910 2.448719 4 6 0 -4.159746 1.225651 -4.647343 5 48 0 -0.884484 -0.057656 2.166639 6 6 0 -3.943635 1.050992 -6.160358 7 48 0 -5.122794 2.639467 2.975423 8 6 0 -3.859850 2.391273 -6.851413 9 48 0 -5.292080 -2.531430 2.966239 10 8 0 -3.793592 2.209107 -8.214432 11 52 0 -1.591171 -0.171192 -1.835200 12 8 0 -3.752201 3.507915 -6.338275 13 52 0 -5.983892 2.458265 -1.154675 14 52 0 -6.086231 -2.596859 -0.742990 15 1 0 -5.114127 1.701433 -4.417568 16 52 0 0.749593 2.274502 1.718471 17 1 0 -3.365451 1.826347 -4.202597 18 52 0 0.636616 -2.480831 1.884254 19 1 0 -3.030361 0.472098 -6.340310 20 48 0 -0.640976 -2.672877 -0.751012 21 1 0 -4.758103 0.490299 -6.619564 22 48 0 -0.505965 2.302536 -0.920242 23 1 0 -3.830587 3.072959 -8.686679 24 52 0 -7.923236 2.896691 3.493253 25 52 0 -3.854284 5.164641 2.559101 26 52 0 -4.058097 -5.126874 2.991451 27 52 0 -8.068658 -2.599286 3.752213 28 48 0 -3.999841 4.383950 -0.278571 29 48 0 -8.185030 2.030259 0.681240 30 48 0 -8.348138 -2.053023 0.877793 31 48 0 -4.217673 -4.637003 0.079943 32 48 0 -1.318145 4.171761 1.856351 33 48 0 -1.494540 -4.275165 2.241459 34 52 0 -1.350040 5.002501 -1.131361 35 52 0 -1.582511 -5.348779 -0.733141 36 48 0 -8.546498 0.154349 3.552875 37 52 0 -10.237342 0.075701 0.900854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.798511 0.000000 3 Te 3.583630 6.276955 0.000000 4 C 3.837984 1.915723 7.204442 0.000000 5 Cd 4.883496 6.822568 2.943575 7.668414 0.000000 6 C 5.261283 2.831420 8.670400 1.538319 8.940156 7 Cd 4.890713 7.520651 2.966855 7.812356 5.088406 8 C 6.334318 4.211387 9.595346 2.511282 9.806902 9 Cd 4.773271 7.152193 3.002560 8.565306 5.117209 10 O 7.550642 5.191401 10.883569 3.718249 11.016703 11 Te 3.064731 3.256504 4.830097 4.056710 4.065343 12 O 6.429923 4.756620 9.450477 2.869507 9.657674 13 Te 2.906496 4.354356 4.857288 4.128629 6.585207 14 Te 2.971940 4.174503 4.717370 5.793695 6.478555 15 H 3.840714 2.465810 7.185562 1.090875 8.020976 16 Te 6.427929 7.891372 5.137175 8.107113 2.882711 17 H 3.861017 2.486515 6.904178 1.090660 7.090263 18 Te 6.433959 7.703597 5.140363 8.910940 2.874937 19 H 5.525921 2.949595 8.834897 2.170136 8.789403 20 Cd 4.709155 5.147701 5.254176 6.539240 3.925731 21 H 5.595259 3.045846 9.128995 2.188248 9.617824 22 Cd 4.693610 5.432125 5.239519 5.329266 3.904179 23 H 8.284027 6.060574 11.543723 4.453889 11.673679 24 Te 6.391681 8.870751 5.118774 9.122803 7.748038 25 Te 6.400040 8.513205 5.136082 8.218381 6.020476 26 Te 6.496228 8.220812 5.191046 9.935597 6.037311 27 Te 6.471038 8.753135 5.169203 10.023087 7.783720 28 Cd 4.555080 6.013813 5.141071 5.393199 5.950829 29 Cd 4.540659 6.520324 5.122328 6.726374 7.737169 30 Cd 4.698075 6.460296 5.231831 7.669385 7.832544 31 Cd 4.718184 5.676277 5.249264 7.531355 6.036131 32 Cd 6.078065 7.863283 4.871463 7.684549 4.262899 33 Cd 6.157544 7.611990 4.894163 9.209664 4.262060 34 Te 5.999832 6.725768 6.603848 5.875472 6.057948 35 Te 6.066046 6.299691 6.635550 8.073801 6.073874 36 Cd 6.102271 8.577319 4.861967 9.361349 7.789291 37 Te 6.013081 7.693016 6.608142 8.309155 9.439065 6 7 8 9 10 6 C 0.000000 7 Cd 9.347522 0.000000 8 C 1.510275 9.910769 0.000000 9 Cd 9.896809 5.173675 11.075675 0.000000 10 O 2.362829 11.276739 1.376733 12.236239 0.000000 11 Te 5.072949 6.596534 6.072522 6.505480 7.156191 12 O 2.470784 9.453979 1.233607 11.199058 2.282231 13 Te 5.585690 4.222799 6.080203 6.508271 7.395923 14 Te 6.873530 6.494145 8.194575 3.793855 9.174745 15 H 2.197827 7.452269 2.823595 8.512896 4.051879 16 Te 9.251989 6.016482 9.731573 7.820213 10.922791 17 H 2.183643 7.434608 2.753143 8.607806 4.052731 18 Te 9.907989 7.783245 10.966653 6.026831 11.983560 19 H 1.096162 9.790743 2.152327 10.037351 2.666843 20 Cd 7.350903 7.886318 8.556965 5.955731 9.459143 21 H 1.090232 9.839497 2.115258 10.064968 2.535387 22 Cd 6.390833 6.050194 6.814339 7.834466 8.001401 23 H 3.237812 11.741479 1.957997 13.012902 0.985204 24 Te 10.603586 2.859508 11.125586 6.055182 12.433689 25 Te 9.641528 2.856387 9.810677 7.839805 11.171745 26 Te 11.042407 7.838998 12.387244 2.873966 13.396208 27 Te 11.340168 6.060202 12.452174 2.886476 13.586663 28 Cd 6.760709 3.859110 6.869688 7.747333 8.231061 29 Cd 8.108999 3.874494 8.693583 5.865099 9.922182 30 Cd 8.863980 6.068143 9.981840 3.732287 11.026251 31 Cd 8.448061 7.883531 9.877672 3.730749 10.763165 32 Cd 8.994444 4.251541 9.244217 7.871264 10.554644 33 Cd 10.244830 7.843154 11.520261 4.241135 12.516272 34 Te 6.901592 6.056673 6.770277 9.438757 7.996492 35 Te 8.717033 9.492056 10.125608 5.948426 10.861871 36 Cd 10.785973 4.269779 11.628315 4.260139 12.856191 37 Te 9.509083 6.085666 10.302035 5.959745 11.364936 11 12 13 14 15 11 Te 0.000000 12 O 6.203513 0.000000 13 Te 5.164607 5.740377 0.000000 14 Te 5.223251 8.603672 5.072893 0.000000 15 H 4.752533 2.967715 3.460601 5.737841 0.000000 16 Te 4.908072 9.311209 7.323152 8.747425 8.506621 17 H 3.569706 2.745609 4.067602 6.239894 1.766262 18 Te 4.912413 11.078663 8.801187 7.218902 9.501333 19 H 4.772956 3.120456 6.289597 7.077205 3.090353 20 Cd 2.887345 8.893785 7.418781 5.445792 7.251710 21 H 5.775566 3.193269 5.936368 6.769681 2.538185 22 Cd 2.852043 6.430091 5.485153 7.427978 5.816165 23 H 7.904572 2.389629 7.857840 10.016834 4.664103 24 Te 8.826062 10.697199 5.055344 7.176311 8.479436 25 Te 7.273424 9.050883 5.064764 8.725038 7.890180 26 Te 7.344459 12.716012 8.856263 4.945741 10.130871 27 Te 8.892282 12.559763 7.348647 4.912929 9.693852 28 Cd 5.382761 6.127706 2.900393 7.300713 5.056563 29 Cd 7.393094 8.432499 2.898065 5.276704 5.961243 30 Cd 7.520521 10.203839 5.483823 2.835299 7.252284 31 Cd 5.523564 10.380264 7.415298 2.886332 7.823491 32 Cd 5.706429 8.574218 5.811329 8.677871 7.737833 33 Cd 5.785420 11.801916 8.776508 5.727764 9.652139 34 Te 5.226915 5.925886 5.286423 8.962847 5.988703 35 Te 5.293583 10.703557 8.972168 5.277941 8.703609 36 Cd 8.804198 11.492021 5.834038 5.663613 8.814908 37 Te 9.072113 10.307383 5.290902 5.203511 7.561478 16 17 18 19 20 16 Te 0.000000 17 H 7.224505 0.000000 18 Te 4.759563 8.462746 0.000000 19 H 9.081887 2.552664 9.476812 0.000000 20 Cd 5.701630 6.291202 2.934919 6.843996 0.000000 21 H 10.150907 3.092932 10.499786 1.750259 7.835580 22 Cd 2.922331 4.379186 5.661385 6.253016 4.980120 23 H 11.396610 4.677326 12.749318 3.593089 10.303546 24 Te 8.874397 9.008060 10.236097 11.248015 10.102731 25 Te 5.500477 7.556701 8.892516 10.094471 9.094443 26 Te 8.917104 10.029027 5.501615 10.930988 5.630707 27 Te 10.278690 10.246238 8.904218 11.690888 8.686479 28 Cd 5.567322 4.726708 8.561528 7.279228 7.829686 29 Cd 8.997944 6.864531 9.980913 8.848766 9.004643 30 Cd 10.109546 8.104755 9.051066 9.314291 7.901745 31 Cd 8.667607 7.800085 5.609701 8.290493 4.164258 32 Cd 2.809651 6.811995 6.933891 9.154477 7.355676 33 Cd 6.943183 9.069434 2.808747 9.926833 3.500112 34 Te 4.469002 4.856164 8.309091 7.105011 7.717439 35 Te 8.340475 8.166912 4.472181 8.210922 2.836769 36 Cd 9.709655 9.475557 9.698353 11.331542 9.434719 37 Te 11.234588 8.736868 11.213648 10.224098 10.117983 21 22 23 24 25 21 H 0.000000 22 Cd 7.338061 0.000000 23 H 3.435605 8.483172 0.000000 24 Te 10.866363 8.651466 12.850353 0.000000 25 Te 10.339935 5.613263 11.438674 4.751064 0.000000 26 Te 11.154114 9.116750 14.271221 8.920129 10.302610 27 Te 11.317202 10.151553 14.312988 5.503996 8.914204 28 Cd 7.479550 4.117184 8.511381 5.641952 2.946702 29 Cd 8.210788 7.849008 10.382981 2.954092 5.666223 30 Cd 8.692940 9.148962 11.754279 5.614343 8.666961 31 Cd 8.453678 7.933117 11.681053 9.063025 10.116843 32 Cd 9.860406 3.444287 10.893815 6.923328 2.812769 33 Cd 10.577250 7.364767 13.374462 9.712396 9.735463 34 Te 7.880053 2.836697 8.182852 8.308333 4.462852 35 Te 8.878581 7.728944 11.799928 11.227421 11.248636 36 Cd 10.860171 9.448474 13.437439 2.812908 6.935956 37 Te 9.314002 10.147654 11.914313 4.475891 8.330097 26 27 28 29 30 26 Te 0.000000 27 Te 4.801256 0.000000 28 Cd 10.057447 9.031505 0.000000 29 Cd 8.578648 5.556717 4.896622 0.000000 30 Cd 5.685117 2.939183 7.853630 4.091263 0.000000 31 Cd 2.956741 5.698065 9.030702 7.781636 4.937029 32 Cd 9.760145 9.747349 3.434299 7.288418 9.440674 33 Cd 2.803520 6.950538 9.359881 9.324983 7.332756 34 Te 11.266562 11.259498 2.851544 7.670518 10.138566 35 Te 4.477762 8.351540 10.038732 10.002197 7.696157 36 Cd 6.953578 2.801887 7.296684 3.449056 3.473888 37 Te 8.343887 4.470905 7.671927 2.842623 2.846242 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.442310 0.000000 33 Cd 3.495502 8.457541 0.000000 34 Te 10.129690 3.101220 9.872785 0.000000 35 Te 2.848124 9.869957 3.163642 10.361546 0.000000 36 Cd 7.331918 8.441972 8.430333 9.860815 9.856544 37 Te 7.688946 9.861174 9.857172 10.362789 10.344130 36 37 36 Cd 0.000000 37 Te 3.146165 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.161241 -0.035875 1.930670 2 16 0 0.783335 0.917412 4.487212 3 52 0 -0.266119 -0.036789 -1.627387 4 6 0 2.343591 -0.017977 5.087749 5 48 0 1.426167 2.312002 -2.160293 6 6 0 2.734547 0.476412 6.491015 7 48 0 0.859246 -2.744110 -2.081479 8 6 0 4.003066 -0.192624 6.964496 9 48 0 -3.235869 0.343584 -1.400962 10 8 0 4.262166 0.169379 8.267268 11 52 0 1.994260 2.419352 1.863730 12 8 0 4.792582 -0.878846 6.310623 13 52 0 1.320202 -2.694871 2.115798 14 52 0 -2.758577 0.311270 2.362611 15 1 0 2.101510 -1.081586 5.075972 16 52 0 4.289510 2.183548 -2.468174 17 1 0 3.147220 0.154987 4.370948 18 52 0 0.501815 5.030682 -2.020258 19 1 0 2.859981 1.565308 6.479166 20 48 0 0.317843 4.549388 0.869078 21 1 0 1.954096 0.265139 7.222360 22 48 0 4.289383 1.582804 0.391742 23 1 0 5.034533 -0.327957 8.623264 24 52 0 -0.690580 -5.133934 -1.829355 25 52 0 3.653108 -3.278524 -2.341638 26 52 0 -4.540360 2.903898 -1.453655 27 52 0 -5.094637 -1.864553 -1.371755 28 48 0 3.718860 -2.493281 0.497749 29 48 0 -0.764850 -4.388512 1.028177 30 48 0 -4.069668 -2.002469 1.379466 31 48 0 -3.480176 2.898697 1.306472 32 48 0 4.530862 -0.607613 -2.255307 33 48 0 -2.207332 4.455310 -1.552786 34 52 0 5.948436 -0.715562 0.500850 35 52 0 -2.298692 5.486938 1.436533 36 48 0 -3.186469 -3.916226 -1.381945 37 52 0 -3.516045 -4.783594 1.624282 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0113367 0.0110662 0.0078913 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3440.6233177143 Hartrees. Warning! Te atom 14 may be hypervalent but has no d functions. Warning! Te atom 16 may be hypervalent but has no d functions. Warning! Te atom 18 may be hypervalent but has no d functions. Warning! Te atom 24 may be hypervalent but has no d functions. Warning! Te atom 25 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13304 LenP2D= 33295. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.42162668 A.U. after 14 cycles Convg = 0.8061D-08 -V/T = 2.2140 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13304 LenP2D= 33295. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.001206114 -0.001536665 0.002142939 2 16 0.000442575 0.003625189 -0.003207534 3 52 -0.000036673 -0.000469545 -0.000235321 4 6 -0.001190190 -0.007516998 -0.001253788 5 48 -0.002491781 0.000655995 0.002063076 6 6 -0.003600014 0.002525745 0.011414097 7 48 0.001766404 -0.003945512 0.001719973 8 6 0.014871467 -0.008809266 -0.001128664 9 48 0.001418765 0.004413818 0.002048031 10 8 -0.007359013 0.001940785 -0.011981638 11 52 0.000718083 -0.003014943 -0.002760667 12 8 -0.005341847 0.008006966 0.006381360 13 52 -0.002088783 0.004396947 -0.000735316 14 52 0.002773492 -0.003142088 -0.004319145 15 1 -0.001297588 0.000937304 0.000318260 16 52 0.003715955 -0.004388052 0.004946210 17 1 0.001287355 0.000114974 0.000983205 18 52 0.003760763 0.003712787 0.003905407 19 1 0.001486277 0.002457210 -0.002945824 20 48 -0.000629879 0.000254039 -0.001926338 21 1 -0.002818878 -0.003266943 -0.000679499 22 48 0.000841221 0.001522203 -0.001809676 23 1 0.003536036 -0.000435597 -0.000825923 24 52 0.002046661 0.003178223 0.003353737 25 52 -0.002182339 0.001133923 0.004613513 26 52 -0.003206353 -0.000405247 0.004270631 27 52 0.003446699 -0.004732557 0.004347189 28 48 -0.004109497 -0.002047204 -0.002624141 29 48 0.002116472 0.001652421 -0.003294475 30 48 -0.002591424 0.000614214 -0.000104610 31 48 -0.001100572 0.001265932 -0.001300777 32 48 0.002377393 0.006117344 -0.002535801 33 48 0.001845768 -0.005727484 -0.004086106 34 52 -0.000099890 0.000197788 -0.001541628 35 52 -0.000221226 0.000110705 -0.000877530 36 48 -0.006979211 0.000691280 -0.001543299 37 52 0.000099885 -0.000087691 -0.000789924 ------------------------------------------------------------------- Cartesian Forces: Max 0.014871467 RMS 0.003710632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012300410 RMS 0.001854159 Search for a local minimum. Step number 13 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -7.99D-03 DEPred=-5.58D-03 R= 1.43D+00 SS= 1.41D+00 RLast= 3.98D-01 DXNew= 2.2536D+00 1.1929D+00 Trust test= 1.43D+00 RLast= 3.98D-01 DXMaxT set to 1.34D+00 ITU= 1 0 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00173 0.00237 0.00248 0.00264 0.00596 Eigenvalues --- 0.00614 0.00636 0.00976 0.01239 0.01343 Eigenvalues --- 0.01373 0.01581 0.01945 0.02053 0.02164 Eigenvalues --- 0.02242 0.02354 0.02374 0.02426 0.02757 Eigenvalues --- 0.03105 0.03117 0.03239 0.03311 0.03808 Eigenvalues --- 0.04109 0.04699 0.04891 0.04901 0.05085 Eigenvalues --- 0.05200 0.05257 0.05636 0.05695 0.05723 Eigenvalues --- 0.06150 0.06315 0.06588 0.06636 0.06699 Eigenvalues --- 0.06770 0.06803 0.06890 0.06970 0.07009 Eigenvalues --- 0.07089 0.07180 0.07329 0.07373 0.07457 Eigenvalues --- 0.07634 0.07688 0.07782 0.07905 0.07914 Eigenvalues --- 0.07925 0.08003 0.08055 0.08183 0.08370 Eigenvalues --- 0.08427 0.08497 0.08574 0.08729 0.09045 Eigenvalues --- 0.09145 0.09478 0.09990 0.10244 0.10287 Eigenvalues --- 0.10573 0.11193 0.11495 0.11656 0.11775 Eigenvalues --- 0.12587 0.12618 0.12981 0.13681 0.14053 Eigenvalues --- 0.14159 0.14563 0.14610 0.15179 0.16530 Eigenvalues --- 0.16630 0.17195 0.17680 0.18606 0.18756 Eigenvalues --- 0.22016 0.22106 0.22350 0.25148 0.25495 Eigenvalues --- 0.26284 0.28505 0.30088 0.36912 0.37236 Eigenvalues --- 0.37243 0.37339 0.47117 0.54755 0.82439 RFO step: Lambda=-1.25263111D-02 EMin= 1.73046919D-03 Quartic linear search produced a step of 1.15914. Iteration 1 RMS(Cart)= 0.09581956 RMS(Int)= 0.00436744 Iteration 2 RMS(Cart)= 0.00516809 RMS(Int)= 0.00171238 Iteration 3 RMS(Cart)= 0.00002510 RMS(Int)= 0.00171230 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00171230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.28842 0.00294 -0.00750 0.06473 0.05722 5.34564 R2 6.77208 0.00284 0.01181 0.01112 0.02312 6.79520 R3 5.79150 0.00177 0.07057 0.01923 0.09000 5.88150 R4 5.49248 0.00350 0.02560 0.09130 0.11709 5.60957 R5 5.61615 0.00015 0.02761 0.03466 0.06314 5.67930 R6 3.62019 -0.00378 0.01397 -0.02851 -0.01454 3.60565 R7 5.56255 -0.00189 -0.00344 -0.02972 -0.03745 5.52510 R8 5.60654 -0.00240 0.00511 -0.04717 -0.04669 5.55985 R9 5.67402 -0.00279 0.00597 -0.06184 -0.06066 5.61336 R10 2.90700 -0.00039 -0.00660 -0.00947 -0.01607 2.89093 R11 2.06145 0.00161 -0.00473 0.00092 -0.00381 2.05764 R12 2.06105 0.00140 -0.00323 0.00397 0.00074 2.06178 R13 5.44753 0.00056 0.01058 0.01181 0.02222 5.46975 R14 5.43284 0.00110 0.01104 0.01786 0.02870 5.46154 R15 2.85401 0.00439 0.01067 0.01464 0.02530 2.87931 R16 2.07145 0.00042 -0.00448 -0.00106 -0.00554 2.06590 R17 2.06024 0.00407 -0.00230 0.00794 0.00564 2.06588 R18 5.40369 0.00124 0.00437 0.02110 0.02554 5.42922 R19 5.39779 0.00170 0.00042 0.03260 0.03303 5.43082 R20 2.60165 0.01230 0.01429 0.03153 0.04583 2.64748 R21 2.33118 0.00943 0.00330 0.01404 0.01734 2.34853 R22 5.43101 0.00129 0.00827 0.02122 0.02944 5.46045 R23 5.45465 0.00028 0.01016 0.00410 0.01414 5.46879 R24 1.86177 -0.00012 -0.00307 -0.00517 -0.00824 1.85353 R25 5.45629 0.00006 -0.00214 -0.00166 -0.00402 5.45227 R26 5.38958 0.00287 -0.00153 0.05492 0.05352 5.44310 R27 5.48095 -0.00196 0.00904 -0.04402 -0.03516 5.44579 R28 5.47655 -0.00164 0.00362 -0.03543 -0.03233 5.44422 R29 5.35794 0.00348 0.00957 0.06543 0.07494 5.43288 R30 5.45438 -0.00084 0.01155 -0.02088 -0.00946 5.44492 R31 5.52241 0.00446 -0.02980 0.12482 0.09436 5.61677 R32 5.30947 0.00422 0.03661 0.04613 0.08775 5.39722 R33 5.54619 0.00335 -0.04114 0.10185 0.05995 5.60615 R34 5.30776 0.00393 0.03399 0.04694 0.08506 5.39283 R35 5.36072 0.00069 0.02326 0.00890 0.03051 5.39123 R36 5.36058 0.00135 0.03666 0.02363 0.05832 5.41890 R37 5.58242 0.00313 -0.04618 0.10174 0.05498 5.63740 R38 5.31563 0.00340 0.03749 0.03389 0.07629 5.39192 R39 5.56846 0.00409 -0.03842 0.11987 0.08140 5.64986 R40 5.31536 0.00333 0.04020 0.02787 0.07291 5.38827 R41 5.58743 0.00265 -0.04643 0.08669 0.04004 5.62747 R42 5.29788 0.00358 0.03493 0.04133 0.08038 5.37827 R43 5.55425 0.00355 -0.03463 0.10195 0.06659 5.62085 R44 5.29480 0.00405 0.03297 0.04888 0.08697 5.38176 R45 5.38864 0.00171 0.03464 0.03250 0.06545 5.45409 R46 5.37178 0.00121 0.02811 0.02114 0.04745 5.41923 R47 5.37862 0.00095 0.03442 0.01431 0.04658 5.42519 R48 5.38217 0.00078 0.02481 0.01167 0.03486 5.41704 A1 2.77517 -0.00001 0.00215 0.00883 0.01081 2.78598 A2 1.17462 0.00028 0.01793 0.00776 0.02600 1.20062 A3 1.73636 0.00004 -0.00962 0.00278 -0.00646 1.72990 A4 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0.02855 0.96547 D113 0.30574 0.00064 0.02058 0.00923 0.02912 0.33486 D114 2.88243 -0.00014 -0.02172 0.03989 0.01695 2.89938 D115 1.65227 -0.00100 -0.02248 -0.01893 -0.04306 1.60921 D116 -0.95642 -0.00014 0.02165 -0.03695 -0.01607 -0.97249 D117 -0.29736 -0.00065 -0.02284 -0.01009 -0.03272 -0.33009 D118 -2.90605 0.00020 0.02128 -0.02811 -0.00574 -2.91179 D119 -1.65783 0.00028 0.01857 0.01047 0.03125 -1.62658 D120 0.77075 0.00016 -0.02233 0.06007 0.03798 0.80873 D121 0.48346 -0.00012 0.01081 -0.02220 -0.01063 0.47283 D122 2.91204 -0.00024 -0.03010 0.02740 -0.00389 2.90814 D123 1.67344 -0.00078 -0.01666 -0.00613 -0.02459 1.64886 D124 -0.75382 -0.00072 0.02271 -0.06213 -0.03942 -0.79324 D125 -0.47375 0.00012 -0.01036 0.02592 0.01503 -0.45872 D126 -2.90102 0.00018 0.02900 -0.03008 0.00020 -2.90081 D127 -0.38854 -0.00009 0.01783 -0.00571 0.01450 -0.37404 D128 2.27702 -0.00116 -0.01751 -0.00598 -0.02116 2.25586 D129 -2.11482 -0.00255 -0.03946 -0.03252 -0.07052 -2.18534 D130 0.55075 -0.00361 -0.07479 -0.03280 -0.10618 0.44457 D131 0.36740 0.00047 0.04537 -0.07754 -0.03137 0.33604 D132 1.80224 -0.00046 0.02458 -0.08004 -0.05510 1.74714 D133 0.40132 0.00010 -0.01548 0.01044 -0.00764 0.39368 D134 -2.28094 0.00061 0.02029 0.00120 0.01909 -2.26186 D135 2.12538 0.00268 0.03794 0.03704 0.07222 2.19760 D136 -0.55689 0.00319 0.07371 0.02781 0.09895 -0.45794 D137 -0.28565 -0.00084 -0.06007 0.03454 -0.02460 -0.31025 D138 -1.73191 -0.00028 -0.04055 0.03791 -0.00133 -1.73324 D139 -0.84514 -0.00042 0.02501 -0.07500 -0.05145 -0.89659 D140 1.68919 -0.00057 -0.00618 -0.04194 -0.04976 1.63943 D141 0.84898 0.00075 -0.02917 0.08349 0.05568 0.90466 D142 -1.69112 0.00118 0.00094 0.05838 0.06115 -1.62997 D143 -0.41885 -0.00012 0.01792 -0.01034 0.01103 -0.40782 D144 2.34343 -0.00100 -0.01480 -0.01008 -0.02178 2.32165 D145 -2.16387 -0.00253 -0.03682 -0.03254 -0.06605 -2.22993 D146 0.59841 -0.00341 -0.06954 -0.03229 -0.09887 0.49954 D147 0.31448 0.00050 0.04839 -0.05814 -0.01004 0.30444 D148 1.72672 -0.00034 0.03441 -0.05834 -0.02196 1.70476 D149 0.40956 0.00006 -0.01319 0.00920 -0.00664 0.40292 D150 -2.32640 0.00094 0.01701 0.00357 0.01784 -2.30856 D151 2.14765 0.00242 0.04033 0.03176 0.06978 2.21744 D152 -0.58831 0.00329 0.07053 0.02614 0.09427 -0.49405 D153 -0.35502 -0.00014 -0.03833 0.08358 0.04469 -0.31033 D154 -1.76515 0.00070 -0.02019 0.08293 0.05906 -1.70610 D155 -0.32447 -0.00041 0.00698 -0.02315 -0.01360 -0.33807 D156 2.31618 -0.00070 -0.02564 -0.00115 -0.02413 2.29206 D157 -2.06894 -0.00291 -0.04315 -0.04807 -0.08876 -2.15770 D158 0.57172 -0.00320 -0.07577 -0.02607 -0.09928 0.47244 D159 0.36732 0.00055 0.05891 -0.04800 0.01066 0.37798 D160 1.71486 0.00028 0.04118 -0.03875 0.00217 1.71703 D161 0.30817 0.00075 -0.01056 0.02281 0.00914 0.31730 D162 -2.32089 0.00140 0.02243 0.01359 0.03289 -2.28800 D163 2.05898 0.00305 0.04200 0.04757 0.08748 2.14645 D164 -0.57008 0.00369 0.07499 0.03835 0.11123 -0.45885 D165 -0.40279 -0.00062 -0.05220 0.06043 0.00769 -0.39510 D166 -1.75019 0.00010 -0.03915 0.05516 0.01697 -1.73321 D167 -0.91917 -0.00129 0.02026 -0.08957 -0.07098 -0.99015 D168 1.73139 -0.00168 -0.00601 -0.06789 -0.07459 1.65680 D169 0.93783 0.00074 -0.02593 0.07164 0.04767 0.98550 D170 -1.73636 0.00118 0.00399 0.05827 0.06323 -1.67313 D171 -0.80096 -0.00057 0.02573 -0.07790 -0.05356 -0.85452 D172 1.70175 -0.00075 -0.00346 -0.04459 -0.05013 1.65161 D173 0.79154 0.00072 -0.01505 0.08513 0.07157 0.86312 D174 -1.70467 0.00074 0.00978 0.04112 0.05257 -1.65210 Item Value Threshold Converged? Maximum Force 0.012300 0.000450 NO RMS Force 0.001854 0.000300 NO Maximum Displacement 0.431219 0.001800 NO RMS Displacement 0.097441 0.001200 NO Predicted change in Energy=-1.340104D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.582781 -0.031531 -1.037821 2 16 0 -4.259383 -0.413428 -3.821998 3 52 0 -3.803664 0.006029 2.472423 4 6 0 -4.170277 1.249887 -4.752595 5 48 0 -0.888485 -0.063988 2.259846 6 6 0 -3.963582 1.004351 -6.248362 7 48 0 -5.091619 2.569460 3.125279 8 6 0 -3.778553 2.301321 -7.026301 9 48 0 -5.255573 -2.523942 3.033524 10 8 0 -3.782165 2.084366 -8.410380 11 52 0 -1.571884 -0.094067 -1.823543 12 8 0 -3.653035 3.437601 -6.538828 13 52 0 -6.039739 2.554369 -1.083908 14 52 0 -6.136684 -2.591052 -0.780156 15 1 0 -5.095148 1.779602 -4.529829 16 52 0 0.751454 2.292188 1.889735 17 1 0 -3.345149 1.812299 -4.312999 18 52 0 0.644161 -2.491121 1.923932 19 1 0 -3.079244 0.384724 -6.419108 20 48 0 -0.605055 -2.597803 -0.764759 21 1 0 -4.805936 0.459085 -6.682233 22 48 0 -0.466501 2.369342 -0.820430 23 1 0 -3.701316 2.923249 -8.912173 24 52 0 -7.902567 2.833619 3.657293 25 52 0 -3.837431 5.128542 2.754839 26 52 0 -4.030718 -5.140121 2.964112 27 52 0 -8.034802 -2.627565 3.833617 28 48 0 -4.077977 4.445491 -0.145912 29 48 0 -8.194531 2.113994 0.776965 30 48 0 -8.384354 -2.065732 0.933728 31 48 0 -4.255929 -4.613214 0.041834 32 48 0 -1.202193 4.374034 1.969707 33 48 0 -1.389308 -4.482391 2.133216 34 52 0 -1.418812 5.061296 -1.083809 35 52 0 -1.618909 -5.262173 -0.875887 36 48 0 -8.774689 0.116890 3.657240 37 52 0 -10.248623 0.117390 0.911743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.828793 0.000000 3 Te 3.595865 6.324820 0.000000 4 C 3.951169 1.908027 7.340468 0.000000 5 Cd 4.952119 6.962319 2.923758 7.853073 0.000000 6 C 5.348476 2.825746 8.779198 1.529814 9.109730 7 Cd 4.935127 7.606240 2.942146 8.040587 5.034914 8 C 6.476950 4.227129 9.772142 2.535489 10.008982 9 Cd 4.820852 7.241881 2.970460 8.720281 5.071628 10 O 7.711850 5.245947 11.079501 3.771787 11.262439 11 Te 3.112357 3.364292 4.842126 4.139710 4.140291 12 O 6.569656 4.751763 9.643703 2.871282 9.865117 13 Te 2.968457 4.413006 4.913406 4.319239 6.676219 14 Te 3.005354 4.185583 4.771487 5.865137 6.570484 15 H 3.966969 2.451308 7.337917 1.088856 8.197227 16 Te 6.513395 8.065528 5.129830 8.332489 2.894469 17 H 3.957049 2.455762 7.036675 1.091049 7.263467 18 Te 6.491724 7.834364 5.130278 9.041569 2.890124 19 H 5.602869 2.962222 8.929026 2.171665 8.962422 20 Cd 4.741583 5.241404 5.243127 6.589261 3.955854 21 H 5.670087 3.039892 9.220495 2.180123 9.776544 22 Cd 4.770242 5.580248 5.250218 5.516616 3.948072 23 H 8.456543 6.111852 11.752857 4.508010 11.901664 24 Te 6.424497 8.930615 5.118611 9.336188 7.716626 25 Te 6.447184 8.610822 5.130403 8.456732 5.991967 26 Te 6.512905 8.273161 5.174570 10.019942 6.011384 27 Te 6.510511 8.818425 5.166352 10.182938 7.753613 28 Cd 4.592827 6.095540 5.161370 5.607310 6.024610 29 Cd 4.576185 6.559246 5.157306 6.893282 7.766650 30 Cd 4.740985 6.508642 5.257613 7.815756 7.871062 31 Cd 4.718506 5.706786 5.239248 7.574288 6.079039 32 Cd 6.315268 8.112339 5.108801 7.984933 4.458547 33 Cd 6.329605 7.762627 5.107847 9.381216 4.448499 34 Te 5.995807 6.748269 6.624955 5.963002 6.142460 35 Te 6.014180 6.257955 6.613493 7.996578 6.114529 36 Cd 6.295850 8.752612 5.111474 9.654512 8.011095 37 Te 5.993726 7.652520 6.632165 8.385318 9.458459 6 7 8 9 10 6 C 0.000000 7 Cd 9.570120 0.000000 8 C 1.523665 10.239660 0.000000 9 Cd 10.013566 5.096866 11.254548 0.000000 10 O 2.423564 11.619872 1.400984 12.424587 0.000000 11 Te 5.148375 6.631271 6.138075 6.562390 7.281300 12 O 2.470124 9.809085 1.242786 11.390261 2.313142 13 Te 5.777939 4.314674 6.363100 6.584634 7.680803 14 Te 6.895692 6.555568 8.277102 3.914718 9.253302 15 H 2.198820 7.695750 2.870189 8.703479 4.107977 16 Te 9.493088 5.978709 10.000837 7.783813 11.255632 17 H 2.186520 7.677984 2.790876 8.742089 4.129592 18 Te 10.011794 7.742860 11.074050 6.003260 12.137769 19 H 1.093228 9.995902 2.128629 10.126648 2.710728 20 Cd 7.370558 7.871610 8.560340 6.004975 9.511690 21 H 1.093215 10.036065 2.137226 10.173326 2.583822 22 Cd 6.599638 6.082794 7.034710 7.856997 8.287471 23 H 3.293454 12.122638 1.987277 13.220714 0.980845 24 Te 10.815906 2.873021 11.464293 6.008255 12.773716 25 Te 9.903661 2.873868 10.181717 7.787767 11.572907 26 Te 11.073785 7.783902 12.459815 2.889547 13.477167 27 Te 11.463505 6.014411 12.662835 2.893959 13.791398 28 Cd 7.006742 3.904824 7.212966 7.750390 8.600224 29 Cd 8.275715 3.917919 8.968106 5.936327 10.192015 30 Cd 8.975024 6.093440 10.180699 3.795836 11.212306 31 Cd 8.438547 7.861095 9.899354 3.783458 10.794533 32 Cd 9.301435 4.440661 9.584463 8.071164 10.938237 33 Cd 10.343215 8.026201 11.645772 4.426521 12.649723 34 Te 7.043243 6.116795 6.964126 9.445052 8.253860 35 Te 8.580810 9.455343 9.984893 6.000560 10.743365 36 Cd 11.047864 4.456803 11.994631 4.443782 13.206956 37 Te 9.568466 6.124303 10.471099 6.033998 11.514601 11 12 13 14 15 11 Te 0.000000 12 O 6.248022 0.000000 13 Te 5.246237 6.019353 0.000000 14 Te 5.306692 8.699165 5.155291 0.000000 15 H 4.821619 2.977369 3.656076 5.852133 0.000000 16 Te 4.988041 9.578735 7.418329 8.855552 8.698063 17 H 3.602234 2.773213 4.270658 6.297869 1.763684 18 Te 4.969939 11.190797 8.898235 7.300818 9.634821 19 H 4.860102 3.108637 6.475821 7.071136 3.094984 20 Cd 2.885216 8.891353 7.495500 5.531654 7.314257 21 H 5.862758 3.197077 6.103584 6.775599 2.541703 22 Cd 2.880363 6.632891 5.582530 7.533798 5.960856 23 H 7.992956 2.428920 8.178388 10.122659 4.738737 24 Te 8.870651 11.062739 5.101675 7.227472 8.719032 25 Te 7.305473 9.448044 5.119815 8.796300 8.115642 26 Te 7.377680 12.807256 8.923442 4.995237 10.255473 27 Te 8.954964 12.789595 7.417194 4.989097 9.900097 28 Cd 5.450003 6.485815 2.881786 7.358904 5.230710 29 Cd 7.449673 8.711943 2.880956 5.366267 6.154678 30 Cd 7.609189 10.416869 5.559983 2.874958 7.446874 31 Cd 5.577312 10.415575 7.471514 2.881327 7.903954 32 Cd 5.872763 8.903858 6.003132 8.967908 8.008130 33 Cd 5.911571 11.960564 9.027314 5.882388 9.866204 34 Te 5.210414 6.114358 5.257153 8.994941 6.013320 35 Te 5.254482 10.577931 8.982502 5.249223 8.661531 36 Cd 9.053391 11.883529 5.991639 5.829451 9.128622 37 Te 9.100126 10.489832 5.257013 5.206363 7.676715 16 17 18 19 20 16 Te 0.000000 17 H 7.448917 0.000000 18 Te 4.784635 8.563488 0.000000 19 H 9.346097 2.558197 9.578128 0.000000 20 Cd 5.726994 6.288650 2.966645 6.854833 0.000000 21 H 10.378993 3.094892 10.605345 1.748208 7.874545 22 Cd 2.972266 4.560148 5.691151 6.489247 4.969389 23 H 11.700710 4.744835 12.869333 3.611988 10.317422 24 Te 8.849265 9.237895 10.217825 11.436581 10.114769 25 Te 5.463623 7.822669 8.878870 10.355673 9.084725 26 Te 8.902959 10.087740 5.472994 10.930417 5.665953 27 Te 10.255777 10.395797 8.887627 11.779211 8.737682 28 Cd 5.666037 4.983508 8.642883 7.539250 7.877318 29 Cd 9.016688 7.036708 10.032203 8.996666 9.065213 30 Cd 10.167026 8.243838 9.092609 9.392185 7.980316 31 Cd 8.727726 7.815453 5.661842 8.252741 4.247511 32 Cd 2.856084 7.115275 7.109253 9.476820 7.512682 33 Cd 7.108943 9.219661 2.853761 9.984335 3.544712 34 Te 4.606515 4.969349 8.386976 7.286479 7.708812 35 Te 8.386636 8.052441 4.543039 8.046572 2.852914 36 Cd 9.929925 9.791784 9.925765 11.577677 9.678148 37 Te 11.255573 8.822052 11.246404 10.257331 10.157821 21 22 23 24 25 21 H 0.000000 22 Cd 7.539265 0.000000 23 H 3.502131 8.731961 0.000000 24 Te 11.051395 8.692562 13.253301 0.000000 25 Te 10.573560 5.635504 11.874384 4.754622 0.000000 26 Te 11.180520 9.133369 14.358711 8.891133 10.272614 27 Te 11.425239 10.193548 14.561792 5.465629 8.884756 28 Cd 7.690569 4.219967 8.905415 5.629386 2.989779 29 Cd 8.358286 7.895525 10.710895 2.983184 5.655423 30 Cd 8.785366 9.243341 11.990102 5.626150 8.703364 31 Cd 8.440604 7.991205 11.716659 9.045708 10.121134 32 Cd 10.157256 3.513531 11.259027 7.079254 2.851349 33 Cd 10.667881 7.518102 13.497760 9.913090 9.937291 34 Te 7.999707 2.867557 8.429967 8.335447 4.537561 35 Te 8.752347 7.718234 11.658449 11.206066 11.228133 36 Cd 11.080289 9.703044 13.842142 2.853281 7.092779 37 Te 9.349228 10.186345 12.134635 4.518841 8.343383 26 27 28 29 30 26 Te 0.000000 27 Te 4.806419 0.000000 28 Cd 10.077620 9.028911 0.000000 29 Cd 8.645411 5.643670 4.820124 0.000000 30 Cd 5.703374 2.974424 7.880770 4.186970 0.000000 31 Cd 2.977929 5.709667 9.062397 7.829964 4.932447 32 Cd 9.975397 9.958971 3.570865 7.444676 9.701922 33 Cd 2.846057 7.105937 9.598461 9.574068 7.497312 34 Te 11.281694 11.272577 2.886179 7.619675 10.167781 35 Te 4.536222 8.383571 10.040847 10.018910 7.698259 36 Cd 7.114904 2.847907 7.433697 3.552603 3.511939 37 Te 8.397380 4.579643 7.611042 2.867732 2.870889 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.685692 0.000000 33 Cd 3.550847 8.859911 0.000000 34 Te 10.144577 3.137389 10.071350 0.000000 35 Te 2.866572 10.056219 3.116966 10.327501 0.000000 36 Cd 7.474238 8.849505 8.832887 10.051549 10.034378 37 Te 7.684252 10.053666 10.056712 10.314553 10.325080 36 37 36 Cd 0.000000 37 Te 3.116125 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.145677 -0.036584 1.963694 2 16 0 0.814111 0.856815 4.563136 3 52 0 -0.262902 -0.009678 -1.608783 4 6 0 2.322168 -0.080855 5.261065 5 48 0 1.598738 2.157078 -2.231535 6 6 0 2.673029 0.450278 6.652153 7 48 0 0.599862 -2.776401 -2.115840 8 6 0 3.936385 -0.190561 7.213237 9 48 0 -3.167980 0.596607 -1.480049 10 8 0 4.144402 0.154316 8.555080 11 52 0 2.225812 2.276185 1.859260 12 8 0 4.709605 -0.946589 6.600808 13 52 0 1.102650 -2.839046 2.168981 14 52 0 -2.765182 0.560513 2.413724 15 1 0 2.057764 -1.137121 5.260599 16 52 0 4.446991 1.776633 -2.578912 17 1 0 3.137993 0.062968 4.551042 18 52 0 0.906307 4.960391 -2.109901 19 1 0 2.832721 1.531398 6.623453 20 48 0 0.747477 4.525580 0.820405 21 1 0 1.857133 0.281586 7.359949 22 48 0 4.446868 1.241806 0.344840 23 1 0 4.936457 -0.288195 8.927761 24 52 0 -1.139649 -5.047038 -1.846483 25 52 0 3.349530 -3.571661 -2.372749 26 52 0 -4.263982 3.270104 -1.505983 27 52 0 -5.224747 -1.438837 -1.439096 28 48 0 3.471834 -2.859865 0.528486 29 48 0 -1.081982 -4.350049 1.053563 30 48 0 -4.270726 -1.655130 1.369864 31 48 0 -3.250144 3.169953 1.292260 32 48 0 4.689337 -1.055681 -2.302359 33 48 0 -1.885583 4.832969 -1.532782 34 52 0 5.859584 -1.240248 0.602752 35 52 0 -1.797586 5.634248 1.478146 36 48 0 -3.661876 -3.817091 -1.329941 37 52 0 -3.871086 -4.477872 1.708123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0110660 0.0108294 0.0077962 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3396.0677231312 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13254 LenP2D= 32985. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.43130791 A.U. after 17 cycles Convg = 0.4838D-08 -V/T = 2.2142 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13254 LenP2D= 32985. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.001226377 -0.000077202 0.001034513 2 16 0.001972842 0.000153464 -0.000931580 3 52 -0.000757912 -0.000389292 -0.000955627 4 6 0.001036265 -0.004289557 0.004602310 5 48 -0.001183762 0.000108464 0.001671736 6 6 0.001053291 0.004658699 -0.004888467 7 48 0.001214960 -0.002386611 0.001719640 8 6 -0.002927994 0.004197047 -0.001575032 9 48 0.001522038 0.002734724 0.002254659 10 8 -0.001048826 -0.005300085 0.009870900 11 52 -0.002149926 -0.001531873 -0.002556331 12 8 0.000263381 -0.004583527 -0.003275286 13 52 -0.000266425 0.000573762 -0.001863936 14 52 0.000964165 -0.000097002 -0.002985081 15 1 -0.002413937 0.002451805 -0.001008361 16 52 0.000235892 -0.001357381 -0.000020580 17 1 0.001014139 0.001582041 -0.000735592 18 52 0.000781723 0.001770087 0.000892786 19 1 0.002543687 -0.002039470 -0.000431229 20 48 -0.000955853 0.000427914 0.001161257 21 1 -0.001519933 -0.000859399 -0.001214708 22 48 -0.000861370 0.001736832 0.001518100 23 1 0.001442764 0.003648679 0.000264824 24 52 0.000974671 0.000900324 0.000547890 25 52 -0.000616608 -0.000147660 0.000390985 26 52 -0.001399790 0.000355676 0.000943257 27 52 0.001131805 -0.001293412 0.000098394 28 48 0.000814662 -0.001520604 0.001201992 29 48 0.001590849 -0.000287911 0.000980534 30 48 0.000805873 0.001402930 0.001125560 31 48 0.000141567 0.002062919 0.001191072 32 48 -0.001398156 0.001290206 -0.005476317 33 48 -0.000813141 -0.000986956 -0.004842447 34 52 0.000434122 -0.002071583 0.003235126 35 52 0.000545971 -0.000423605 0.000941884 36 48 -0.002040945 0.000685062 -0.004448911 37 52 0.001096288 -0.001097506 0.001562065 ------------------------------------------------------------------- Cartesian Forces: Max 0.009870900 RMS 0.002191303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009756646 RMS 0.001270069 Search for a local minimum. Step number 14 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -9.68D-03 DEPred=-1.34D-02 R= 7.22D-01 SS= 1.41D+00 RLast= 7.71D-01 DXNew= 2.2536D+00 2.3129D+00 Trust test= 7.22D-01 RLast= 7.71D-01 DXMaxT set to 2.25D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00237 0.00251 0.00324 0.00636 Eigenvalues --- 0.00917 0.00939 0.00984 0.01224 0.01369 Eigenvalues --- 0.01408 0.01598 0.02036 0.02244 0.02296 Eigenvalues --- 0.02350 0.02402 0.02497 0.02564 0.02739 Eigenvalues --- 0.03217 0.03282 0.03343 0.03651 0.03699 Eigenvalues --- 0.04632 0.04825 0.04915 0.05009 0.05162 Eigenvalues --- 0.05245 0.05303 0.05540 0.05730 0.05842 Eigenvalues --- 0.06113 0.06298 0.06542 0.06616 0.06688 Eigenvalues --- 0.06738 0.06823 0.06879 0.06945 0.07044 Eigenvalues --- 0.07077 0.07162 0.07230 0.07389 0.07463 Eigenvalues --- 0.07610 0.07656 0.07739 0.07872 0.07894 Eigenvalues --- 0.07960 0.07968 0.08060 0.08186 0.08365 Eigenvalues --- 0.08424 0.08434 0.08504 0.08672 0.08961 Eigenvalues --- 0.09399 0.09445 0.09851 0.10211 0.10255 Eigenvalues --- 0.10537 0.11071 0.11213 0.11411 0.11645 Eigenvalues --- 0.12495 0.12542 0.13081 0.13723 0.13873 Eigenvalues --- 0.14049 0.14727 0.14867 0.15132 0.16383 Eigenvalues --- 0.16653 0.17166 0.17608 0.18563 0.18671 Eigenvalues --- 0.21991 0.22128 0.22435 0.25284 0.25562 Eigenvalues --- 0.26317 0.28501 0.30253 0.36764 0.37235 Eigenvalues --- 0.37244 0.37312 0.48698 0.54772 0.83063 RFO step: Lambda=-8.33972824D-03 EMin= 1.97525959D-03 Quartic linear search produced a step of -0.00785. Iteration 1 RMS(Cart)= 0.05362992 RMS(Int)= 0.00456887 Iteration 2 RMS(Cart)= 0.00384332 RMS(Int)= 0.00140766 Iteration 3 RMS(Cart)= 0.00003643 RMS(Int)= 0.00140736 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00140736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.34564 -0.00045 -0.00045 -0.03372 -0.03417 5.31147 R2 6.79520 0.00113 -0.00018 0.06489 0.06317 6.85837 R3 5.88150 -0.00276 -0.00071 0.01694 0.01813 5.89963 R4 5.60957 -0.00142 -0.00092 0.00893 0.01005 5.61962 R5 5.67930 -0.00263 -0.00050 -0.02783 -0.02646 5.65284 R6 3.60565 -0.00129 0.00011 -0.00603 -0.00591 3.59973 R7 5.52510 -0.00207 0.00029 -0.03158 -0.03264 5.49246 R8 5.55985 -0.00252 0.00037 -0.03219 -0.03318 5.52667 R9 5.61336 -0.00327 0.00048 -0.04194 -0.04254 5.57082 R10 2.89093 0.00124 0.00013 0.00166 0.00178 2.89271 R11 2.05764 0.00304 0.00003 0.00601 0.00604 2.06368 R12 2.06178 0.00128 -0.00001 0.00278 0.00277 2.06456 R13 5.46975 -0.00083 -0.00017 -0.00390 -0.00447 5.46528 R14 5.46154 -0.00075 -0.00023 -0.00222 -0.00277 5.45877 R15 2.87931 -0.00472 -0.00020 -0.00701 -0.00721 2.87210 R16 2.06590 0.00328 0.00004 0.00547 0.00552 2.07142 R17 2.06588 0.00208 -0.00004 0.00721 0.00716 2.07304 R18 5.42922 -0.00069 -0.00020 -0.00651 -0.00700 5.42222 R19 5.43082 -0.00034 -0.00026 -0.00524 -0.00582 5.42500 R20 2.64748 -0.00976 -0.00036 -0.00807 -0.00843 2.63904 R21 2.34853 -0.00545 -0.00014 -0.00117 -0.00131 2.34722 R22 5.46045 -0.00059 -0.00023 -0.00127 -0.00165 5.45880 R23 5.46879 -0.00096 -0.00011 -0.00691 -0.00731 5.46148 R24 1.85353 0.00310 0.00006 0.00290 0.00297 1.85650 R25 5.45227 -0.00040 0.00003 -0.01663 -0.01650 5.43577 R26 5.44310 0.00052 -0.00042 -0.00247 -0.00277 5.44033 R27 5.44579 -0.00087 0.00028 -0.02217 -0.02161 5.42418 R28 5.44422 -0.00049 0.00025 -0.01781 -0.01742 5.42680 R29 5.43288 -0.00008 -0.00059 -0.00150 -0.00191 5.43098 R30 5.44492 -0.00103 0.00007 -0.02008 -0.01977 5.42515 R31 5.61677 -0.00222 -0.00074 -0.03901 -0.03966 5.57711 R32 5.39722 0.00131 -0.00069 0.05557 0.05553 5.45275 R33 5.60615 -0.00080 -0.00047 -0.03761 -0.03775 5.56839 R34 5.39283 0.00134 -0.00067 0.05321 0.05315 5.44598 R35 5.39123 -0.00020 -0.00024 0.02277 0.02169 5.41292 R36 5.41890 -0.00207 -0.00046 0.00788 0.00655 5.42545 R37 5.63740 -0.00093 -0.00043 -0.04334 -0.04346 5.59394 R38 5.39192 0.00055 -0.00060 0.04717 0.04728 5.43920 R39 5.64986 -0.00198 -0.00064 -0.04311 -0.04349 5.60637 R40 5.38827 0.00036 -0.00057 0.04531 0.04549 5.43376 R41 5.62747 -0.00097 -0.00031 -0.04526 -0.04523 5.58224 R42 5.37827 0.00112 -0.00063 0.04967 0.04970 5.42797 R43 5.62085 -0.00112 -0.00052 -0.03650 -0.03689 5.58395 R44 5.38176 0.00134 -0.00068 0.05345 0.05345 5.43521 R45 5.45409 -0.00097 -0.00051 0.02539 0.02397 5.47806 R46 5.41923 0.00007 -0.00037 0.03111 0.02986 5.44908 R47 5.42519 -0.00106 -0.00037 0.01521 0.01397 5.43917 R48 5.41704 0.00009 -0.00027 0.02716 0.02608 5.44312 A1 2.78598 -0.00123 -0.00008 -0.02021 -0.02089 2.76509 A2 1.20062 -0.00171 -0.00020 -0.02474 -0.02464 1.17598 A3 1.72990 0.00078 0.00005 -0.00329 -0.00367 1.72624 A4 1.59932 -0.00004 0.00014 0.01511 0.01653 1.61585 A5 1.60785 0.00049 0.00010 -0.00267 -0.00304 1.60481 A6 1.68344 0.00006 -0.00001 0.00239 0.00169 1.68513 A7 1.60804 0.00027 -0.00008 0.00979 0.00941 1.61745 A8 2.08105 0.00007 0.00007 -0.00431 -0.00442 2.07663 A9 2.09986 -0.00070 -0.00007 -0.00765 -0.00745 2.09241 A10 2.08226 0.00045 0.00000 0.00985 0.01002 2.09228 A11 1.94731 -0.00284 -0.00056 -0.01239 -0.01294 1.93437 A12 1.71612 -0.00006 -0.00027 0.01395 0.01454 1.73066 A13 1.70204 0.00043 -0.00019 0.01790 0.01871 1.72075 A14 1.64045 0.00027 -0.00021 0.00818 0.00867 1.64912 A15 2.06403 -0.00012 0.00008 -0.00342 -0.00412 2.05990 A16 2.07223 0.00006 0.00000 -0.00820 -0.00879 2.06344 A17 2.07852 -0.00018 0.00015 -0.00406 -0.00447 2.07406 A18 1.92119 0.00015 -0.00006 0.00318 0.00313 1.92432 A19 1.85943 0.00112 0.00006 0.00657 0.00664 1.86607 A20 1.86312 0.00104 0.00023 0.00512 0.00536 1.86847 A21 1.97456 -0.00147 -0.00011 -0.00833 -0.00847 1.96608 A22 1.95465 -0.00109 -0.00011 -0.00551 -0.00565 1.94900 A23 1.88512 0.00051 0.00002 0.00028 0.00023 1.88535 A24 2.15882 0.00020 0.00000 -0.00426 -0.00545 2.15337 A25 2.16194 0.00025 0.00003 0.00242 0.00141 2.16334 A26 1.94798 -0.00060 -0.00001 -0.00391 -0.00223 1.94575 A27 1.95951 -0.00200 -0.00019 -0.00207 -0.00226 1.95725 A28 1.93154 0.00032 -0.00012 0.00705 0.00692 1.93846 A29 1.94334 0.00096 0.00003 0.00088 0.00091 1.94425 A30 1.88019 0.00094 0.00036 -0.00714 -0.00677 1.87342 A31 1.89178 0.00021 -0.00009 0.00123 0.00115 1.89293 A32 1.85315 -0.00034 0.00002 -0.00018 -0.00017 1.85298 A33 2.15256 0.00035 -0.00006 -0.00363 -0.00506 2.14750 A34 2.16060 0.00007 0.00000 -0.00475 -0.00604 2.15456 A35 1.94871 -0.00062 0.00011 -0.00217 -0.00069 1.94802 A36 1.95226 -0.00384 -0.00029 -0.00291 -0.00318 1.94908 A37 2.20218 0.00342 0.00027 0.00149 0.00177 2.20396 A38 2.12864 0.00044 -0.00002 0.00135 0.00135 2.12998 A39 2.16446 0.00021 0.00001 0.00470 0.00332 2.16779 A40 2.15571 0.00040 -0.00011 0.00125 -0.00038 2.15533 A41 1.96201 -0.00056 0.00007 -0.00395 -0.00194 1.96007 A42 1.95278 -0.00397 -0.00014 -0.01480 -0.01493 1.93785 A43 1.82241 0.00017 0.00002 0.00712 0.00656 1.82897 A44 1.84019 -0.00062 -0.00007 0.00402 0.00361 1.84380 A45 2.07803 -0.00102 0.00018 -0.04229 -0.04221 2.03582 A46 1.80543 -0.00027 -0.00001 -0.00200 -0.00252 1.80291 A47 1.79663 -0.00031 0.00000 -0.00622 -0.00675 1.78987 A48 1.98147 -0.00130 0.00023 -0.05046 -0.05074 1.93073 A49 1.87520 -0.00066 0.00007 -0.00717 -0.00783 1.86737 A50 1.85946 0.00020 0.00010 0.00643 0.00565 1.86511 A51 2.05837 -0.00096 0.00018 -0.04447 -0.04437 2.01400 A52 1.47621 -0.00003 -0.00001 0.00538 0.00511 1.48132 A53 1.77442 0.00070 -0.00064 0.03330 0.02948 1.80391 A54 1.29357 -0.00065 -0.00004 -0.03446 -0.03829 1.25529 A55 1.48292 0.00043 0.00001 0.00736 0.00721 1.49013 A56 1.77174 0.00051 -0.00060 0.03293 0.02965 1.80139 A57 1.30915 -0.00093 0.00001 -0.03423 -0.03795 1.27120 A58 2.02917 0.00027 -0.00016 0.02842 0.02886 2.05803 A59 2.31454 0.00062 0.00036 -0.00941 -0.00886 2.30568 A60 1.79110 -0.00064 -0.00014 -0.03105 -0.03231 1.75879 A61 2.04048 0.00093 -0.00007 0.02990 0.03054 2.07102 A62 2.26977 0.00119 0.00047 -0.00513 -0.00467 2.26510 A63 1.81749 -0.00188 -0.00032 -0.03985 -0.04121 1.77628 A64 1.46539 -0.00021 -0.00005 0.00683 0.00659 1.47198 A65 1.78391 0.00047 -0.00063 0.03648 0.03332 1.81724 A66 1.30817 -0.00080 -0.00021 -0.03184 -0.03570 1.27248 A67 1.45706 -0.00002 -0.00002 0.00468 0.00426 1.46133 A68 1.77542 0.00085 -0.00062 0.03498 0.03160 1.80702 A69 1.31476 -0.00116 -0.00030 -0.03436 -0.03814 1.27661 A70 1.40130 0.00050 -0.00010 0.00826 0.00796 1.40926 A71 1.76317 0.00063 -0.00060 0.02989 0.02674 1.78991 A72 1.31068 -0.00106 -0.00006 -0.03377 -0.03738 1.27330 A73 1.40661 -0.00018 -0.00013 0.00691 0.00652 1.41314 A74 1.76998 0.00049 -0.00061 0.03046 0.02702 1.79700 A75 1.29435 -0.00046 0.00004 -0.03194 -0.03541 1.25894 A76 2.11823 0.00104 -0.00018 0.04206 0.04299 2.16121 A77 2.29354 0.00057 0.00030 -0.00432 -0.00384 2.28970 A78 1.76442 -0.00131 -0.00006 -0.03981 -0.04106 1.72336 A79 2.11014 0.00100 -0.00019 0.04056 0.04118 2.15132 A80 2.30840 0.00003 0.00028 -0.01100 -0.01042 2.29798 A81 1.76468 -0.00087 0.00000 -0.03522 -0.03631 1.72838 A82 2.04296 0.00104 -0.00006 0.03283 0.03355 2.07650 A83 2.26799 0.00068 0.00037 -0.00363 -0.00297 2.26502 A84 1.80022 -0.00132 -0.00027 -0.03795 -0.03940 1.76082 A85 2.04148 0.00040 -0.00018 0.03482 0.03539 2.07686 A86 2.30234 0.00055 0.00028 -0.00943 -0.00879 2.29356 A87 1.77679 -0.00049 -0.00012 -0.03064 -0.03197 1.74482 A88 2.55490 -0.00242 0.00133 -0.09901 -0.09907 2.45583 A89 2.57547 -0.00217 0.00132 -0.09902 -0.09910 2.47637 A90 1.64670 -0.00034 -0.00022 0.02039 0.02001 1.66671 A91 1.67400 -0.00116 -0.00024 0.01465 0.01433 1.68833 A92 2.56467 -0.00215 0.00141 -0.10071 -0.10050 2.46417 A93 1.63551 -0.00027 -0.00024 0.01819 0.01778 1.65329 D1 -1.92470 -0.00021 -0.00022 0.02228 0.02169 -1.90301 D2 -1.55030 -0.00061 -0.00040 -0.04685 -0.04741 -1.59771 D3 0.50788 -0.00077 -0.00034 -0.04971 -0.05000 0.45788 D4 2.60285 -0.00022 -0.00031 -0.03702 -0.03686 2.56599 D5 0.34216 -0.00028 -0.00016 -0.06988 -0.06965 0.27250 D6 2.43885 -0.00031 -0.00018 -0.06572 -0.06539 2.37346 D7 -1.74901 -0.00038 -0.00009 -0.06548 -0.06504 -1.81405 D8 -0.00601 0.00032 0.00004 -0.00251 -0.00279 -0.00880 D9 2.09068 0.00029 0.00002 0.00165 0.00147 2.09215 D10 -2.09718 0.00022 0.00011 0.00189 0.00182 -2.09535 D11 -2.09585 0.00017 -0.00005 0.00200 0.00196 -2.09389 D12 0.00085 0.00014 -0.00006 0.00616 0.00622 0.00707 D13 2.09618 0.00007 0.00002 0.00640 0.00657 2.10275 D14 2.09625 -0.00033 -0.00003 -0.00971 -0.00985 2.08640 D15 -2.09024 -0.00037 -0.00005 -0.00555 -0.00559 -2.09584 D16 0.00509 -0.00044 0.00004 -0.00531 -0.00524 -0.00015 D17 -1.90455 -0.00040 0.00003 -0.03433 -0.03568 -1.94023 D18 2.17516 0.00102 -0.00016 0.00890 0.00792 2.18308 D19 1.10927 -0.00070 0.00006 -0.01871 -0.01871 1.09056 D20 -1.09420 0.00072 -0.00012 0.02452 0.02488 -1.06931 D21 2.83028 -0.00035 0.00011 -0.01800 -0.01902 2.81125 D22 0.62681 0.00107 -0.00007 0.02522 0.02458 0.65138 D23 -0.52640 -0.00125 0.00010 -0.02792 -0.02728 -0.55368 D24 -2.72987 0.00017 -0.00008 0.01531 0.01632 -2.71355 D25 -1.88226 0.00004 0.00026 -0.00241 -0.00175 -1.88401 D26 2.33393 0.00170 0.00001 0.05633 0.05725 2.39117 D27 1.02917 -0.00089 0.00017 -0.03489 -0.03508 0.99409 D28 -1.03782 0.00077 -0.00008 0.02386 0.02391 -1.01392 D29 -0.64786 -0.00150 0.00005 -0.03242 -0.03177 -0.67963 D30 -2.71485 0.00016 -0.00020 0.02632 0.02722 -2.68763 D31 2.70663 -0.00047 0.00007 -0.02045 -0.02134 2.68528 D32 0.63963 0.00119 -0.00018 0.03830 0.03765 0.67728 D33 -2.38313 -0.00188 0.00008 -0.03885 -0.03880 -2.42193 D34 1.67880 -0.00044 -0.00026 0.01553 0.01584 1.69464 D35 1.10801 -0.00067 0.00015 -0.02293 -0.02305 1.08496 D36 -1.11324 0.00077 -0.00019 0.03145 0.03158 -1.08166 D37 2.74358 0.00000 0.00022 -0.02085 -0.02168 2.72190 D38 0.52232 0.00144 -0.00012 0.03354 0.03296 0.55528 D39 -0.61325 -0.00094 0.00021 -0.03251 -0.03180 -0.64504 D40 -2.83450 0.00050 -0.00013 0.02187 0.02284 -2.81166 D41 3.11910 -0.00004 0.00013 -0.01354 -0.01340 3.10570 D42 -1.01706 -0.00104 0.00000 -0.01768 -0.01768 -1.03474 D43 0.99398 0.00056 0.00016 -0.01185 -0.01168 0.98229 D44 1.48093 -0.00056 0.00000 -0.01525 -0.01477 1.46615 D45 -1.46343 0.00048 -0.00015 0.02404 0.02401 -1.43943 D46 -0.32075 -0.00099 0.00036 -0.04340 -0.04406 -0.36481 D47 3.01808 0.00006 0.00021 -0.00411 -0.00528 3.01280 D48 -3.07033 -0.00028 -0.00039 0.00042 0.00152 -3.06881 D49 0.26850 0.00077 -0.00054 0.03970 0.04030 0.30880 D50 1.44713 -0.00057 0.00021 -0.03333 -0.03299 1.41414 D51 -1.45553 0.00069 -0.00009 0.02524 0.02481 -1.43072 D52 -3.02620 -0.00043 -0.00019 -0.00750 -0.00614 -3.03234 D53 0.35433 0.00084 -0.00049 0.05108 0.05166 0.40599 D54 -0.27805 -0.00109 0.00054 -0.05242 -0.05299 -0.33105 D55 3.10247 0.00017 0.00024 0.00615 0.00481 3.10728 D56 1.59499 -0.00072 0.00027 -0.02480 -0.02459 1.57040 D57 -1.59846 0.00063 -0.00019 0.02690 0.02640 -1.57206 D58 -0.18102 -0.00081 0.00069 -0.04410 -0.04462 -0.22564 D59 2.90871 0.00054 0.00024 0.00760 0.00638 2.91508 D60 -2.92732 -0.00011 -0.00005 -0.00005 0.00128 -2.92604 D61 0.16241 0.00124 -0.00051 0.05165 0.05227 0.21468 D62 -3.06527 -0.00028 -0.00021 -0.00252 -0.00272 -3.06799 D63 -0.96374 -0.00021 0.00004 -0.00812 -0.00809 -0.97183 D64 1.09312 0.00018 0.00001 -0.00327 -0.00326 1.08986 D65 1.13996 -0.00084 -0.00017 -0.00759 -0.00774 1.13222 D66 -3.04170 -0.00078 0.00007 -0.01320 -0.01311 -3.05481 D67 -0.98484 -0.00038 0.00005 -0.00835 -0.00828 -0.99312 D68 -0.99552 0.00042 -0.00002 0.00248 0.00244 -0.99308 D69 1.10601 0.00049 0.00022 -0.00313 -0.00293 1.10308 D70 -3.12032 0.00088 0.00019 0.00172 0.00190 -3.11842 D71 -1.21246 0.00047 -0.00002 0.00442 0.00381 -1.20865 D72 0.05333 -0.00033 0.00003 -0.03537 -0.03970 0.01363 D73 1.75322 -0.00039 0.00012 -0.02996 -0.03026 1.72296 D74 3.01901 -0.00119 0.00017 -0.06975 -0.07378 2.94523 D75 1.19419 -0.00060 0.00007 -0.00749 -0.00701 1.18718 D76 -0.08974 0.00034 -0.00002 0.03108 0.03515 -0.05458 D77 -1.77112 0.00027 -0.00007 0.02776 0.02811 -1.74301 D78 -3.05504 0.00121 -0.00016 0.06633 0.07027 -2.98477 D79 -2.99256 -0.00078 -0.00040 -0.01546 -0.01585 -3.00841 D80 0.13374 0.00048 0.00050 -0.02036 -0.01986 0.11388 D81 1.15963 -0.00056 -0.00037 -0.01810 -0.01847 1.14116 D82 -1.99726 0.00070 0.00053 -0.02299 -0.02247 -2.01973 D83 -0.83859 -0.00075 -0.00054 -0.01486 -0.01539 -0.85399 D84 2.28770 0.00051 0.00036 -0.01976 -0.01940 2.26830 D85 -1.17052 0.00066 0.00002 0.01512 0.01471 -1.15581 D86 0.10605 -0.00031 -0.00010 -0.02260 -0.02683 0.07922 D87 1.75785 -0.00040 0.00028 -0.03745 -0.03760 1.72025 D88 3.03442 -0.00137 0.00016 -0.07517 -0.07914 2.95528 D89 1.17806 -0.00082 -0.00002 -0.01803 -0.01740 1.16066 D90 -0.10474 0.00054 0.00018 0.02276 0.02720 -0.07754 D91 -1.74915 0.00020 -0.00027 0.03466 0.03501 -1.71413 D92 -3.03195 0.00156 -0.00007 0.07545 0.07961 -2.95234 D93 3.09932 0.00157 -0.00046 0.05796 0.05752 -3.12635 D94 -0.02772 0.00034 -0.00129 0.06262 0.06132 0.03360 D95 -1.31751 0.00085 -0.00021 0.01339 0.01272 -1.30479 D96 -0.05053 -0.00029 -0.00015 -0.02701 -0.03097 -0.08150 D97 1.87086 -0.00039 0.00021 -0.03334 -0.03327 1.83759 D98 3.13783 -0.00153 0.00027 -0.07374 -0.07695 3.06088 D99 1.32850 -0.00056 0.00015 -0.01141 -0.01061 1.31789 D100 0.07888 0.00009 0.00000 0.02759 0.03154 0.11042 D101 -1.85959 0.00067 -0.00026 0.03516 0.03511 -1.82448 D102 -3.10921 0.00132 -0.00042 0.07416 0.07726 -3.03195 D103 -1.64879 0.00039 -0.00014 0.02061 0.02139 -1.62740 D104 0.82480 0.00064 -0.00012 -0.01199 -0.01205 0.81275 D105 0.39690 -0.00087 -0.00011 0.00683 0.00709 0.40399 D106 2.87049 -0.00061 -0.00009 -0.02576 -0.02634 2.84415 D107 1.62467 0.00004 0.00023 -0.02114 -0.02192 1.60275 D108 -0.84783 0.00024 0.00021 0.02008 0.02005 -0.82777 D109 -0.41170 0.00089 0.00015 -0.00847 -0.00873 -0.42043 D110 -2.88419 0.00109 0.00013 0.03274 0.03324 -2.85096 D111 -1.59905 -0.00017 -0.00032 0.01710 0.01730 -1.58175 D112 0.96547 0.00020 -0.00022 0.00198 0.00192 0.96739 D113 0.33486 -0.00123 -0.00023 -0.01254 -0.01209 0.32277 D114 2.89938 -0.00086 -0.00013 -0.02766 -0.02747 2.87191 D115 1.60921 0.00013 0.00034 -0.01782 -0.01783 1.59138 D116 -0.97249 -0.00008 0.00013 0.00487 0.00513 -0.96736 D117 -0.33009 0.00116 0.00026 0.00889 0.00844 -0.32165 D118 -2.91179 0.00095 0.00005 0.03158 0.03140 -2.88039 D119 -1.62658 -0.00007 -0.00025 0.01974 0.02029 -1.60629 D120 0.80873 0.00020 -0.00030 -0.00807 -0.00832 0.80041 D121 0.47283 -0.00098 0.00008 -0.00747 -0.00672 0.46611 D122 2.90814 -0.00071 0.00003 -0.03528 -0.03534 2.87281 D123 1.64886 -0.00032 0.00019 -0.02536 -0.02631 1.62255 D124 -0.79324 -0.00103 0.00031 -0.00721 -0.00721 -0.80045 D125 -0.45872 0.00101 -0.00012 0.00834 0.00762 -0.45110 D126 -2.90081 0.00031 0.00000 0.02649 0.02671 -2.87410 D127 -0.37404 -0.00070 -0.00011 0.00611 0.00731 -0.36673 D128 2.25586 -0.00001 0.00017 -0.01995 -0.01891 2.23696 D129 -2.18534 -0.00156 0.00055 -0.03303 -0.02897 -2.21431 D130 0.44457 -0.00087 0.00083 -0.05908 -0.05519 0.38938 D131 0.33604 0.00186 0.00025 0.13954 0.13835 0.47438 D132 1.74714 0.00144 0.00043 0.12580 0.12305 1.87018 D133 0.39368 0.00045 0.00006 -0.00488 -0.00615 0.38752 D134 -2.26186 -0.00010 -0.00015 0.01785 0.01685 -2.24501 D135 2.19760 0.00101 -0.00057 0.03268 0.02889 2.22649 D136 -0.45794 0.00046 -0.00078 0.05541 0.05189 -0.40605 D137 -0.31025 -0.00136 0.00019 -0.13288 -0.13135 -0.44160 D138 -1.73324 -0.00143 0.00001 -0.12238 -0.11933 -1.85257 D139 -0.89659 0.00069 0.00040 0.02796 0.02784 -0.86875 D140 1.63943 0.00111 0.00039 0.01388 0.01413 1.65356 D141 0.90466 -0.00140 -0.00044 -0.03601 -0.03589 0.86878 D142 -1.62997 -0.00188 -0.00048 -0.01732 -0.01799 -1.64795 D143 -0.40782 -0.00077 -0.00009 -0.00132 -0.00019 -0.40800 D144 2.32165 -0.00054 0.00017 -0.01850 -0.01748 2.30417 D145 -2.22993 -0.00148 0.00052 -0.04325 -0.03992 -2.26985 D146 0.49954 -0.00124 0.00078 -0.06043 -0.05721 0.44232 D147 0.30444 0.00173 0.00008 0.12889 0.12764 0.43207 D148 1.70476 0.00115 0.00017 0.11642 0.11327 1.81803 D149 0.40292 0.00081 0.00005 0.00675 0.00575 0.40868 D150 -2.30856 0.00020 -0.00014 0.01557 0.01477 -2.29379 D151 2.21744 0.00192 -0.00055 0.04836 0.04510 2.26254 D152 -0.49405 0.00131 -0.00074 0.05718 0.05412 -0.43992 D153 -0.31033 -0.00198 -0.00035 -0.13349 -0.13233 -0.44266 D154 -1.70610 -0.00140 -0.00046 -0.11905 -0.11585 -1.82194 D155 -0.33807 -0.00052 0.00011 -0.00339 -0.00197 -0.34004 D156 2.29206 0.00028 0.00019 -0.01665 -0.01561 2.27644 D157 -2.15770 -0.00129 0.00070 -0.04078 -0.03726 -2.19495 D158 0.47244 -0.00048 0.00078 -0.05405 -0.05090 0.42153 D159 0.37798 0.00130 -0.00008 0.12910 0.12764 0.50562 D160 1.71703 0.00135 -0.00002 0.11950 0.11639 1.83342 D161 0.31730 0.00078 -0.00007 0.00312 0.00169 0.31900 D162 -2.28800 0.00006 -0.00026 0.01904 0.01784 -2.27016 D163 2.14645 0.00147 -0.00069 0.04120 0.03742 2.18387 D164 -0.45885 0.00076 -0.00087 0.05712 0.05357 -0.40528 D165 -0.39510 -0.00156 -0.00006 -0.12945 -0.12813 -0.52324 D166 -1.73321 -0.00108 -0.00013 -0.11777 -0.11488 -1.84810 D167 -0.99015 0.00137 0.00056 0.02115 0.02120 -0.96895 D168 1.65680 0.00216 0.00059 0.02666 0.02732 1.68412 D169 0.98550 -0.00071 -0.00037 -0.02268 -0.02241 0.96310 D170 -1.67313 -0.00129 -0.00050 -0.02005 -0.02059 -1.69372 D171 -0.85452 0.00038 0.00042 0.02205 0.02195 -0.83257 D172 1.65161 0.00124 0.00039 0.01691 0.01724 1.66885 D173 0.86312 -0.00048 -0.00056 -0.01628 -0.01626 0.84685 D174 -1.65210 -0.00130 -0.00041 -0.01813 -0.01821 -1.67031 Item Value Threshold Converged? Maximum Force 0.009757 0.000450 NO RMS Force 0.001270 0.000300 NO Maximum Displacement 0.419883 0.001800 NO RMS Displacement 0.054905 0.001200 NO Predicted change in Energy=-5.939191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.606404 -0.065779 -1.069996 2 16 0 -4.222478 -0.433733 -3.829943 3 52 0 -3.802319 0.015629 2.468164 4 6 0 -4.197061 1.239845 -4.739405 5 48 0 -0.902680 -0.064504 2.285603 6 6 0 -3.936513 1.027542 -6.232811 7 48 0 -5.066590 2.564493 3.145009 8 6 0 -3.805340 2.342251 -6.983994 9 48 0 -5.230103 -2.488183 3.086843 10 8 0 -3.739396 2.143050 -8.364661 11 52 0 -1.587799 -0.139128 -1.863231 12 8 0 -3.777694 3.477126 -6.479917 13 52 0 -6.054239 2.530550 -1.148690 14 52 0 -6.140563 -2.620125 -0.805656 15 1 0 -5.157277 1.722089 -4.544447 16 52 0 0.730658 2.284815 1.864700 17 1 0 -3.414584 1.844840 -4.275395 18 52 0 0.625533 -2.491282 1.939685 19 1 0 -3.009947 0.464774 -6.395002 20 48 0 -0.593054 -2.593875 -0.741241 21 1 0 -4.736661 0.439488 -6.699046 22 48 0 -0.456128 2.301165 -0.837396 23 1 0 -3.640880 2.997260 -8.839801 24 52 0 -7.880533 2.833122 3.637487 25 52 0 -3.821688 5.113909 2.706703 26 52 0 -4.021336 -5.110414 3.001835 27 52 0 -8.014949 -2.588467 3.853144 28 48 0 -4.113653 4.399019 -0.157801 29 48 0 -8.150635 2.134602 0.773608 30 48 0 -8.347683 -2.095526 0.958713 31 48 0 -4.286294 -4.615167 0.101730 32 48 0 -1.199611 4.426373 1.747514 33 48 0 -1.388286 -4.551936 1.999040 34 52 0 -1.417752 4.998869 -1.038545 35 52 0 -1.617259 -5.268819 -0.761720 36 48 0 -8.875524 0.135049 3.514987 37 52 0 -10.194277 0.112076 0.991934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.810710 0.000000 3 Te 3.629292 6.328081 0.000000 4 C 3.916220 1.904897 7.321447 0.000000 5 Cd 4.997762 6.968306 2.906486 7.867974 0.000000 6 C 5.319658 2.826814 8.760647 1.530757 9.108242 7 Cd 4.989627 7.638838 2.924587 8.042063 4.998836 8 C 6.435501 4.222337 9.734293 2.531190 10.007164 9 Cd 4.851428 7.285465 2.947949 8.730151 5.024221 10 O 7.670903 5.238020 11.039926 3.764002 11.240479 11 Te 3.121952 3.300951 4.867138 4.120946 4.205684 12 O 6.519676 4.744999 9.594306 2.865428 9.881457 13 Te 2.973776 4.396753 4.947485 4.243615 6.713214 14 Te 2.991354 4.195911 4.809624 5.843881 6.597158 15 H 3.946105 2.456001 7.343340 1.092055 8.242761 16 Te 6.528551 8.022033 5.105023 8.305937 2.892102 17 H 3.917331 2.458255 6.997995 1.092518 7.280244 18 Te 6.504953 7.811870 5.115639 9.043725 2.888657 19 H 5.584429 2.976084 8.909842 2.179673 8.948385 20 Cd 4.754611 5.232495 5.235377 6.608448 3.956686 21 H 5.653182 3.042804 9.224446 2.184475 9.781479 22 Cd 4.783442 5.533570 5.229474 5.508780 3.943212 23 H 8.407396 6.099890 11.695566 4.495675 11.859459 24 Te 6.425258 8.933992 5.092878 9.288639 7.675563 25 Te 6.458204 8.582814 5.103893 8.402012 5.959354 26 Te 6.509259 8.281605 5.158400 10.014164 5.974965 27 Te 6.497649 8.834905 5.142542 10.152052 7.707914 28 Cd 4.583593 6.070582 5.119251 5.565827 6.016944 29 Cd 4.560935 6.574150 5.125370 6.842854 7.723669 30 Cd 4.715156 6.535296 5.234095 7.798777 7.830310 31 Cd 4.708752 5.739905 5.222883 7.597744 6.076732 32 Cd 6.302701 7.991645 5.171856 7.824244 4.532736 33 Cd 6.316714 7.679145 5.187512 9.318830 4.522717 34 Te 5.984910 6.720979 6.543382 5.962482 6.078898 35 Te 6.008465 6.291201 6.567498 8.052333 6.073029 36 Cd 6.267997 8.713343 5.181458 9.552151 8.069538 37 Te 5.958818 7.694855 6.560921 8.371781 9.382885 6 7 8 9 10 6 C 0.000000 7 Cd 9.569891 0.000000 8 C 1.519850 10.209645 0.000000 9 Cd 10.044384 5.055656 11.259876 0.000000 10 O 2.414125 11.593600 1.396521 12.442165 0.000000 11 Te 5.096156 6.670385 6.107122 6.579337 7.218469 12 O 2.467133 9.753633 1.242095 11.367379 2.309435 13 Te 5.708947 4.405957 6.256498 6.618657 7.588075 14 Te 6.900530 6.606167 8.261374 3.999737 9.251594 15 H 2.196186 7.735995 2.857223 8.715979 4.096538 16 Te 9.430424 5.943526 9.943740 7.733422 11.164288 17 H 2.184459 7.636061 2.781477 8.733484 4.112971 18 Te 9.999203 7.708043 11.073740 5.966947 12.112356 19 H 1.096147 9.982505 2.122377 10.176170 2.688543 20 Cd 7.379073 7.856477 8.582312 6.013952 9.510755 21 H 1.097005 10.076206 2.137536 10.226357 2.582815 22 Cd 6.545662 6.097972 6.999969 7.818462 8.213682 23 H 3.280791 12.077070 1.974868 13.223485 0.982415 24 Te 10.781381 2.869315 11.387010 5.970282 12.715218 25 Te 9.829877 2.870786 10.079283 7.740796 11.463327 26 Te 11.088750 7.747081 12.462169 2.888675 13.486640 27 Te 11.464539 5.978902 12.628395 2.890093 13.781958 28 Cd 6.950106 3.896426 7.135983 7.694656 8.519508 29 Cd 8.250716 3.914037 8.894104 5.937231 10.147268 30 Cd 8.996110 6.104198 10.169235 3.795052 11.230634 31 Cd 8.490519 7.836959 9.942056 3.784935 10.846768 32 Cd 9.095508 4.513660 9.347332 8.114786 10.673339 33 Cd 10.265836 8.092387 11.578725 4.494658 12.560129 34 Te 7.006853 6.061545 6.935889 9.359956 8.198641 35 Te 8.657709 9.408571 10.071384 5.966240 10.827926 36 Cd 10.964029 4.532886 11.866217 4.511512 13.097248 37 Te 9.601803 6.078096 10.459810 5.982726 11.547130 11 12 13 14 15 11 Te 0.000000 12 O 6.259930 0.000000 13 Te 5.252318 5.873725 0.000000 14 Te 5.291642 8.657762 5.162806 0.000000 15 H 4.836758 2.954564 3.604069 5.813797 0.000000 16 Te 5.014800 9.559261 7.428038 8.854542 8.721331 17 H 3.618260 2.766970 4.149008 6.277417 1.767608 18 Te 4.989352 11.220516 8.909332 7.302982 9.655949 19 H 4.787917 3.109809 6.407724 7.110425 3.101035 20 Cd 2.876484 8.940435 7.500019 5.547945 7.343300 21 H 5.799589 3.192943 6.075772 6.787063 2.542495 22 Cd 2.878897 6.652347 5.611450 7.518836 6.014845 23 H 7.919887 2.412062 8.074361 10.116863 4.730284 24 Te 8.870777 10.936630 5.131704 7.246165 8.694513 25 Te 7.312247 9.331397 5.149959 8.805062 8.115874 26 Te 7.369169 12.794875 8.929943 5.018930 10.243039 27 Te 8.943404 12.708969 7.420719 5.021827 9.862390 28 Cd 5.466554 6.397804 2.870351 7.334607 5.243832 29 Cd 7.429239 8.575465 2.871738 5.398323 6.116540 30 Cd 7.582011 10.357242 5.576881 2.873949 7.418736 31 Cd 5.583715 10.443273 7.466622 2.870864 7.906099 32 Cd 5.833693 8.673996 5.962346 8.976905 7.909808 33 Cd 5.867692 11.919220 9.046597 5.846567 9.817633 34 Te 5.206538 6.123198 5.253737 8.967064 6.083805 35 Te 5.246705 10.670371 8.981464 5.241927 8.701354 36 Cd 9.061531 11.707069 5.953819 5.808524 9.016570 37 Te 9.071193 10.407913 5.250828 5.208536 7.656045 16 17 18 19 20 16 Te 0.000000 17 H 7.421414 0.000000 18 Te 4.777842 8.587882 0.000000 19 H 9.248100 2.561453 9.561484 0.000000 20 Cd 5.687245 6.336676 2.946666 6.867438 0.000000 21 H 10.326401 3.097900 10.581597 1.753461 7.865508 22 Cd 2.951280 4.558567 5.643555 6.386024 4.897899 23 H 11.584657 4.713076 12.826679 3.576117 10.302267 24 Te 8.808861 9.139754 10.177670 11.400987 10.086273 25 Te 5.425551 7.720248 8.843360 10.252531 9.040040 26 Te 8.863630 10.084730 5.438879 10.972974 5.665395 27 Te 10.207273 10.338797 8.850350 11.806643 8.728856 28 Cd 5.659304 4.895621 8.621808 7.456481 7.850833 29 Cd 8.949325 6.928678 9.988977 8.977971 9.042693 30 Cd 10.120498 8.201088 9.035349 9.440534 7.954399 31 Cd 8.711350 7.851802 5.658180 8.345201 4.293744 32 Cd 2.885471 6.917070 7.156957 9.234292 7.472998 33 Cd 7.158850 9.186575 2.881889 9.912472 3.460569 34 Te 4.517808 4.940894 8.315481 7.196160 7.643185 35 Te 8.334757 8.135136 4.476875 8.157667 2.864391 36 Cd 9.981166 9.666194 9.982448 11.520486 9.703700 37 Te 11.173036 8.758508 11.168885 10.310471 10.124700 21 22 23 24 25 21 H 0.000000 22 Cd 7.493180 0.000000 23 H 3.510807 8.640931 0.000000 24 Te 11.066044 8.685007 13.178934 0.000000 25 Te 10.543031 5.639074 11.740300 4.747901 0.000000 26 Te 11.199116 9.076448 14.356305 8.854221 10.230530 27 Te 11.457068 10.151130 14.541104 5.427542 8.844453 28 Cd 7.671630 4.270869 8.807131 5.571861 2.966765 29 Cd 8.388635 7.863111 10.653624 2.960184 5.599366 30 Cd 8.837819 9.210512 12.004222 5.628998 8.689996 31 Cd 8.485454 7.961644 11.760808 8.994284 10.082492 32 Cd 9.987510 3.427979 10.958714 7.123565 2.875420 33 Cd 10.572731 7.475245 13.399441 9.968594 9.992536 34 Te 7.990268 2.871025 8.355138 8.265789 4.451856 35 Te 8.807229 7.658891 11.733649 11.145541 11.166490 36 Cd 11.024942 9.722218 13.719859 2.878300 7.140282 37 Te 9.436310 10.147419 12.162825 4.444823 8.280618 26 27 28 29 30 26 Te 0.000000 27 Te 4.799363 0.000000 28 Cd 10.021035 8.951690 0.000000 29 Cd 8.631707 5.639977 4.721476 0.000000 30 Cd 5.655190 2.954900 7.832798 4.238759 0.000000 31 Cd 2.953994 5.664229 9.019573 7.806660 4.855708 32 Cd 10.024259 10.004524 3.481755 7.383593 9.708363 33 Cd 2.872359 7.155806 9.602040 9.588579 7.453149 34 Te 11.193789 11.181203 2.898864 7.537880 10.116492 35 Te 4.468672 8.331368 10.003189 9.992642 7.637296 36 Cd 7.165287 2.876192 7.371990 3.469703 3.433455 37 Te 8.331825 4.497658 7.528198 2.883531 2.878284 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.694620 0.000000 33 Cd 3.464423 8.983813 0.000000 34 Te 10.097447 2.852623 10.022258 0.000000 35 Te 2.880374 10.023345 2.861494 10.273356 0.000000 36 Cd 7.434776 8.969898 8.962402 10.000488 10.008717 37 Te 7.618632 10.004403 10.015625 10.248462 10.275922 36 37 36 Cd 0.000000 37 Te 2.847004 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.134220 -0.040333 1.994535 2 16 0 0.837951 0.888846 4.552167 3 52 0 -0.262045 -0.019636 -1.612999 4 6 0 2.340233 -0.066159 5.230214 5 48 0 1.507285 2.193596 -2.260094 6 6 0 2.743632 0.484205 6.600465 7 48 0 0.672388 -2.734215 -2.170768 8 6 0 4.001901 -0.178821 7.136280 9 48 0 -3.163345 0.494982 -1.523398 10 8 0 4.265301 0.203212 8.453453 11 52 0 2.145616 2.345202 1.894100 12 8 0 4.725995 -0.982572 6.525977 13 52 0 1.194134 -2.810938 2.203515 14 52 0 -2.774723 0.481218 2.457391 15 1 0 2.056503 -1.120060 5.267266 16 52 0 4.366945 1.903475 -2.580136 17 1 0 3.145030 0.041729 4.499285 18 52 0 0.736615 4.973289 -2.106088 19 1 0 2.938129 1.561802 6.550531 20 48 0 0.632505 4.536319 0.806138 21 1 0 1.941163 0.352439 7.336740 22 48 0 4.376341 1.414348 0.330314 23 1 0 5.087525 -0.219690 8.785479 24 52 0 -0.987641 -5.054328 -1.863603 25 52 0 3.446848 -3.439916 -2.384703 26 52 0 -4.345262 3.130734 -1.505326 27 52 0 -5.152928 -1.599802 -1.445460 28 48 0 3.506245 -2.763371 0.503281 29 48 0 -0.902841 -4.372612 1.015765 30 48 0 -4.213853 -1.747543 1.352351 31 48 0 -3.361350 3.032168 1.278247 32 48 0 4.803469 -0.915770 -2.147416 33 48 0 -2.045183 4.845418 -1.364111 34 52 0 5.842835 -1.047636 0.505845 35 52 0 -1.976465 5.554468 1.407291 36 48 0 -3.568451 -3.984479 -1.171177 37 52 0 -3.717334 -4.570873 1.610803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0111328 0.0109108 0.0078204 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3406.6539002893 Hartrees. Warning! Te atom 34 may be hypervalent but has no d functions. Warning! Te atom 35 may be hypervalent but has no d functions. Warning! Te atom 37 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13263 LenP2D= 33041. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.43089486 A.U. after 16 cycles Convg = 0.6090D-08 -V/T = 2.2141 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13263 LenP2D= 33041. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.001131905 0.000282734 0.001478279 2 16 0.000537130 -0.000458389 -0.001720503 3 52 -0.001028024 -0.000647415 -0.001619941 4 6 0.000812370 -0.002494567 0.003492330 5 48 0.000127232 0.000106020 0.001505456 6 6 0.000743060 0.001822639 -0.004543966 7 48 0.000779392 -0.001359384 0.001940062 8 6 -0.004490878 0.002700986 -0.000327531 9 48 0.001099389 0.001681296 0.003091572 10 8 0.000804342 -0.002536399 0.006786001 11 52 -0.001314862 -0.000518741 -0.002562769 12 8 0.001563460 -0.002884440 -0.002688653 13 52 -0.000402885 -0.000009639 -0.002565827 14 52 -0.000198751 0.000133604 -0.003975364 15 1 -0.000598616 0.001057549 -0.000665445 16 52 0.000280622 -0.001284373 -0.000168870 17 1 0.000079825 0.001178048 -0.000717094 18 52 0.000679900 0.001559050 0.000648810 19 1 0.000846202 -0.001468634 0.000546613 20 48 0.000102101 0.001435996 0.001468633 21 1 0.000352595 0.000253050 -0.000124911 22 48 0.000226086 -0.000724068 0.001864218 23 1 0.000008624 0.002170788 -0.000547338 24 52 0.000768251 0.001204588 0.000459034 25 52 -0.001008090 -0.000013951 0.000356162 26 52 -0.001402435 0.000410312 0.000868378 27 52 0.001056145 -0.001298346 -0.000094225 28 48 -0.000633151 -0.001111418 0.002223437 29 48 0.002167185 0.000930394 0.001434059 30 48 0.002260541 -0.000467641 0.001365152 31 48 -0.001056417 0.001838914 0.001919712 32 48 0.000220645 -0.001544362 0.009431918 33 48 0.000554680 0.002210885 0.008647238 34 52 -0.000193622 0.002672406 -0.012170569 35 52 -0.000120011 -0.004615060 -0.012351279 36 48 0.004612053 0.000508455 0.009016708 37 52 -0.007102184 -0.000720886 -0.011699485 ------------------------------------------------------------------- Cartesian Forces: Max 0.012351279 RMS 0.003093320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007856095 RMS 0.002265609 Search for a local minimum. Step number 15 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 DE= 4.13D-04 DEPred=-5.94D-03 R=-6.95D-02 Trust test=-6.95D-02 RLast= 6.75D-01 DXMaxT set to 1.13D+00 ITU= -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.45977. Iteration 1 RMS(Cart)= 0.02513254 RMS(Int)= 0.00084470 Iteration 2 RMS(Cart)= 0.00088982 RMS(Int)= 0.00034875 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00034875 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.31147 0.00068 0.01571 0.00000 0.01571 5.32718 R2 6.85837 0.00201 -0.02904 0.00000 -0.02866 6.82971 R3 5.89963 0.00040 -0.00834 0.00000 -0.00881 5.89082 R4 5.61962 0.00081 -0.00462 0.00000 -0.00513 5.61449 R5 5.65284 -0.00002 0.01216 0.00000 0.01170 5.66454 R6 3.59973 -0.00077 0.00272 0.00000 0.00272 3.60245 R7 5.49246 0.00031 0.01501 0.00000 0.01538 5.50784 R8 5.52667 -0.00022 0.01526 0.00000 0.01563 5.54230 R9 5.57082 -0.00112 0.01956 0.00000 0.01986 5.59068 R10 2.89271 0.00085 -0.00082 0.00000 -0.00082 2.89189 R11 2.06368 0.00087 -0.00278 0.00000 -0.00278 2.06091 R12 2.06456 0.00040 -0.00128 0.00000 -0.00128 2.06328 R13 5.46528 -0.00102 0.00206 0.00000 0.00216 5.46744 R14 5.45877 -0.00105 0.00127 0.00000 0.00136 5.46013 R15 2.87210 -0.00226 0.00332 0.00000 0.00332 2.87541 R16 2.07142 0.00139 -0.00254 0.00000 -0.00254 2.06888 R17 2.07304 -0.00034 -0.00329 0.00000 -0.00329 2.06975 R18 5.42222 -0.00090 0.00322 0.00000 0.00330 5.42552 R19 5.42500 -0.00076 0.00268 0.00000 0.00276 5.42776 R20 2.63904 -0.00607 0.00388 0.00000 0.00388 2.64292 R21 2.34722 -0.00369 0.00060 0.00000 0.00060 2.34782 R22 5.45880 -0.00120 0.00076 0.00000 0.00080 5.45960 R23 5.46148 -0.00141 0.00336 0.00000 0.00344 5.46492 R24 1.85650 0.00215 -0.00136 0.00000 -0.00136 1.85513 R25 5.43577 0.00008 0.00759 0.00000 0.00756 5.44333 R26 5.44033 0.00027 0.00127 0.00000 0.00124 5.44157 R27 5.42418 -0.00004 0.00993 0.00000 0.00986 5.43404 R28 5.42680 0.00012 0.00801 0.00000 0.00797 5.43477 R29 5.43098 -0.00011 0.00088 0.00000 0.00083 5.43180 R30 5.42515 -0.00024 0.00909 0.00000 0.00903 5.43418 R31 5.57711 0.00478 0.01823 0.00000 0.01821 5.59532 R32 5.45275 -0.00130 -0.02553 0.00000 -0.02573 5.42702 R33 5.56839 0.00522 0.01736 0.00000 0.01728 5.58567 R34 5.44598 -0.00109 -0.02444 0.00000 -0.02462 5.42136 R35 5.41292 0.00234 -0.00997 0.00000 -0.00976 5.40316 R36 5.42545 0.00168 -0.00301 0.00000 -0.00279 5.42266 R37 5.59394 0.00566 0.01998 0.00000 0.01991 5.61385 R38 5.43920 -0.00159 -0.02174 0.00000 -0.02194 5.41726 R39 5.60637 0.00483 0.02000 0.00000 0.01993 5.62631 R40 5.43376 -0.00174 -0.02091 0.00000 -0.02113 5.41262 R41 5.58224 0.00546 0.02080 0.00000 0.02071 5.60295 R42 5.42797 -0.00123 -0.02285 0.00000 -0.02305 5.40492 R43 5.58395 0.00594 0.01696 0.00000 0.01693 5.60089 R44 5.43521 -0.00134 -0.02457 0.00000 -0.02477 5.41044 R45 5.47806 0.00223 -0.01102 0.00000 -0.01079 5.46727 R46 5.44908 0.00274 -0.01373 0.00000 -0.01350 5.43558 R47 5.43917 0.00222 -0.00643 0.00000 -0.00620 5.43297 R48 5.44312 0.00265 -0.01199 0.00000 -0.01179 5.43133 A1 2.76509 -0.00061 0.00960 0.00000 0.00976 2.77485 A2 1.17598 -0.00067 0.01133 0.00000 0.01126 1.18724 A3 1.72624 0.00069 0.00169 0.00000 0.00179 1.72802 A4 1.61585 -0.00016 -0.00760 0.00000 -0.00793 1.60792 A5 1.60481 0.00007 0.00140 0.00000 0.00152 1.60633 A6 1.68513 -0.00031 -0.00078 0.00000 -0.00060 1.68452 A7 1.61745 0.00023 -0.00433 0.00000 -0.00425 1.61319 A8 2.07663 0.00008 0.00203 0.00000 0.00207 2.07871 A9 2.09241 -0.00050 0.00342 0.00000 0.00336 2.09577 A10 2.09228 0.00041 -0.00461 0.00000 -0.00465 2.08763 A11 1.93437 -0.00232 0.00595 0.00000 0.00595 1.94032 A12 1.73066 -0.00015 -0.00668 0.00000 -0.00691 1.72375 A13 1.72075 0.00031 -0.00860 0.00000 -0.00886 1.71189 A14 1.64912 0.00014 -0.00399 0.00000 -0.00416 1.64495 A15 2.05990 0.00001 0.00190 0.00000 0.00210 2.06201 A16 2.06344 0.00011 0.00404 0.00000 0.00420 2.06764 A17 2.07406 -0.00026 0.00205 0.00000 0.00220 2.07626 A18 1.92432 0.00005 -0.00144 0.00000 -0.00144 1.92288 A19 1.86607 0.00057 -0.00305 0.00000 -0.00306 1.86302 A20 1.86847 0.00093 -0.00246 0.00000 -0.00246 1.86601 A21 1.96608 -0.00075 0.00390 0.00000 0.00390 1.96999 A22 1.94900 -0.00077 0.00260 0.00000 0.00261 1.95160 A23 1.88535 0.00012 -0.00011 0.00000 -0.00009 1.88526 A24 2.15337 0.00060 0.00251 0.00000 0.00282 2.15619 A25 2.16334 0.00055 -0.00065 0.00000 -0.00037 2.16298 A26 1.94575 -0.00110 0.00102 0.00000 0.00057 1.94632 A27 1.95725 -0.00132 0.00104 0.00000 0.00104 1.95829 A28 1.93846 -0.00043 -0.00318 0.00000 -0.00318 1.93528 A29 1.94425 0.00071 -0.00042 0.00000 -0.00042 1.94384 A30 1.87342 0.00139 0.00311 0.00000 0.00311 1.87653 A31 1.89293 0.00001 -0.00053 0.00000 -0.00053 1.89240 A32 1.85298 -0.00026 0.00008 0.00000 0.00008 1.85306 A33 2.14750 0.00086 0.00233 0.00000 0.00269 2.15019 A34 2.15456 0.00059 0.00278 0.00000 0.00311 2.15768 A35 1.94802 -0.00141 0.00032 0.00000 -0.00006 1.94796 A36 1.94908 -0.00246 0.00146 0.00000 0.00146 1.95054 A37 2.20396 0.00291 -0.00082 0.00000 -0.00081 2.20314 A38 2.12998 -0.00043 -0.00062 0.00000 -0.00062 2.12937 A39 2.16779 0.00060 -0.00153 0.00000 -0.00116 2.16662 A40 2.15533 0.00096 0.00017 0.00000 0.00057 2.15590 A41 1.96007 -0.00156 0.00089 0.00000 0.00037 1.96044 A42 1.93785 -0.00107 0.00687 0.00000 0.00687 1.94471 A43 1.82897 0.00053 -0.00302 0.00000 -0.00287 1.82610 A44 1.84380 0.00012 -0.00166 0.00000 -0.00157 1.84223 A45 2.03582 0.00064 0.01941 0.00000 0.01943 2.05525 A46 1.80291 0.00055 0.00116 0.00000 0.00129 1.80420 A47 1.78987 0.00048 0.00311 0.00000 0.00324 1.79312 A48 1.93073 0.00035 0.02333 0.00000 0.02345 1.95418 A49 1.86737 -0.00002 0.00360 0.00000 0.00379 1.87116 A50 1.86511 0.00046 -0.00260 0.00000 -0.00237 1.86273 A51 2.01400 0.00027 0.02040 0.00000 0.02042 2.03442 A52 1.48132 0.00020 -0.00235 0.00000 -0.00229 1.47903 A53 1.80391 -0.00241 -0.01356 0.00000 -0.01280 1.79110 A54 1.25529 0.00190 0.01760 0.00000 0.01852 1.27380 A55 1.49013 0.00063 -0.00331 0.00000 -0.00328 1.48685 A56 1.80139 -0.00242 -0.01363 0.00000 -0.01300 1.78839 A57 1.27120 0.00121 0.01745 0.00000 0.01836 1.28955 A58 2.05803 -0.00142 -0.01327 0.00000 -0.01342 2.04460 A59 2.30568 -0.00282 0.00408 0.00000 0.00402 2.30970 A60 1.75879 0.00480 0.01486 0.00000 0.01515 1.77394 A61 2.07102 -0.00090 -0.01404 0.00000 -0.01422 2.05680 A62 2.26510 -0.00306 0.00215 0.00000 0.00214 2.26724 A63 1.77628 0.00463 0.01895 0.00000 0.01922 1.79550 A64 1.47198 0.00011 -0.00303 0.00000 -0.00299 1.46899 A65 1.81724 -0.00281 -0.01532 0.00000 -0.01472 1.80251 A66 1.27248 0.00132 0.01641 0.00000 0.01729 1.28977 A67 1.46133 0.00036 -0.00196 0.00000 -0.00187 1.45946 A68 1.80702 -0.00244 -0.01453 0.00000 -0.01388 1.79314 A69 1.27661 0.00102 0.01754 0.00000 0.01838 1.29499 A70 1.40926 0.00085 -0.00366 0.00000 -0.00361 1.40565 A71 1.78991 -0.00216 -0.01230 0.00000 -0.01169 1.77822 A72 1.27330 0.00103 0.01719 0.00000 0.01805 1.29135 A73 1.41314 0.00024 -0.00300 0.00000 -0.00294 1.41020 A74 1.79700 -0.00249 -0.01242 0.00000 -0.01175 1.78525 A75 1.25894 0.00197 0.01628 0.00000 0.01713 1.27607 A76 2.16121 -0.00103 -0.01977 0.00000 -0.02005 2.14117 A77 2.28970 -0.00404 0.00177 0.00000 0.00171 2.29141 A78 1.72336 0.00549 0.01888 0.00000 0.01919 1.74254 A79 2.15132 -0.00090 -0.01893 0.00000 -0.01914 2.13218 A80 2.29798 -0.00453 0.00479 0.00000 0.00471 2.30269 A81 1.72838 0.00574 0.01669 0.00000 0.01698 1.74535 A82 2.07650 -0.00073 -0.01542 0.00000 -0.01562 2.06088 A83 2.26502 -0.00343 0.00136 0.00000 0.00128 2.26630 A84 1.76082 0.00501 0.01811 0.00000 0.01842 1.77925 A85 2.07686 -0.00128 -0.01627 0.00000 -0.01646 2.06040 A86 2.29356 -0.00281 0.00404 0.00000 0.00394 2.29750 A87 1.74482 0.00490 0.01470 0.00000 0.01502 1.75983 A88 2.45583 0.00513 0.04555 0.00000 0.04602 2.50185 A89 2.47637 0.00481 0.04556 0.00000 0.04602 2.52240 A90 1.66671 0.00005 -0.00920 0.00000 -0.00914 1.65757 A91 1.68833 -0.00066 -0.00659 0.00000 -0.00655 1.68178 A92 2.46417 0.00531 0.04621 0.00000 0.04661 2.51078 A93 1.65329 0.00024 -0.00818 0.00000 -0.00812 1.64517 D1 -1.90301 0.00004 -0.00997 0.00000 -0.00988 -1.91289 D2 -1.59771 -0.00012 0.02180 0.00000 0.02184 -1.57587 D3 0.45788 -0.00027 0.02299 0.00000 0.02297 0.48086 D4 2.56599 0.00022 0.01695 0.00000 0.01683 2.58282 D5 0.27250 -0.00001 0.03202 0.00000 0.03193 0.30443 D6 2.37346 0.00004 0.03006 0.00000 0.02994 2.40340 D7 -1.81405 -0.00014 0.02990 0.00000 0.02977 -1.78427 D8 -0.00880 0.00021 0.00128 0.00000 0.00136 -0.00744 D9 2.09215 0.00027 -0.00068 0.00000 -0.00063 2.09152 D10 -2.09535 0.00009 -0.00084 0.00000 -0.00079 -2.09615 D11 -2.09389 0.00015 -0.00090 0.00000 -0.00090 -2.09479 D12 0.00707 0.00021 -0.00286 0.00000 -0.00289 0.00417 D13 2.10275 0.00003 -0.00302 0.00000 -0.00306 2.09969 D14 2.08640 -0.00026 0.00453 0.00000 0.00456 2.09096 D15 -2.09584 -0.00021 0.00257 0.00000 0.00257 -2.09327 D16 -0.00015 -0.00039 0.00241 0.00000 0.00240 0.00225 D17 -1.94023 0.00066 0.01640 0.00000 0.01675 -1.92349 D18 2.18308 -0.00041 -0.00364 0.00000 -0.00344 2.17965 D19 1.09056 0.00055 0.00860 0.00000 0.00862 1.09918 D20 -1.06931 -0.00052 -0.01144 0.00000 -0.01156 -1.08087 D21 2.81125 0.00024 0.00875 0.00000 0.00903 2.82029 D22 0.65138 -0.00083 -0.01130 0.00000 -0.01115 0.64023 D23 -0.55368 0.00028 0.01254 0.00000 0.01240 -0.54127 D24 -2.71355 -0.00079 -0.00750 0.00000 -0.00778 -2.72133 D25 -1.88401 0.00077 0.00080 0.00000 0.00069 -1.88331 D26 2.39117 0.00002 -0.02632 0.00000 -0.02655 2.36462 D27 0.99409 0.00028 0.01613 0.00000 0.01622 1.01031 D28 -1.01392 -0.00047 -0.01099 0.00000 -0.01102 -1.02494 D29 -0.67963 0.00037 0.01461 0.00000 0.01445 -0.66518 D30 -2.68763 -0.00039 -0.01252 0.00000 -0.01279 -2.70043 D31 2.68528 0.00045 0.00981 0.00000 0.01006 2.69534 D32 0.67728 -0.00031 -0.01731 0.00000 -0.01719 0.66009 D33 -2.42193 -0.00023 0.01784 0.00000 0.01785 -2.40408 D34 1.69464 -0.00081 -0.00728 0.00000 -0.00742 1.68722 D35 1.08496 0.00038 0.01060 0.00000 0.01067 1.09563 D36 -1.08166 -0.00020 -0.01452 0.00000 -0.01460 -1.09626 D37 2.72190 0.00055 0.00997 0.00000 0.01023 2.73213 D38 0.55528 -0.00003 -0.01515 0.00000 -0.01504 0.54024 D39 -0.64504 0.00054 0.01462 0.00000 0.01449 -0.63055 D40 -2.81166 -0.00003 -0.01050 0.00000 -0.01078 -2.82244 D41 3.10570 -0.00007 0.00616 0.00000 0.00616 3.11186 D42 -1.03474 -0.00060 0.00813 0.00000 0.00813 -1.02661 D43 0.98229 0.00026 0.00537 0.00000 0.00537 0.98766 D44 1.46615 0.00009 0.00679 0.00000 0.00667 1.47282 D45 -1.43943 -0.00008 -0.01104 0.00000 -0.01106 -1.45049 D46 -0.36481 -0.00019 0.02026 0.00000 0.02052 -0.34429 D47 3.01280 -0.00035 0.00243 0.00000 0.00278 3.01558 D48 -3.06881 0.00020 -0.00070 0.00000 -0.00108 -3.06989 D49 0.30880 0.00004 -0.01853 0.00000 -0.01882 0.28998 D50 1.41414 -0.00004 0.01517 0.00000 0.01513 1.42927 D51 -1.43072 0.00002 -0.01141 0.00000 -0.01132 -1.44204 D52 -3.03234 -0.00003 0.00282 0.00000 0.00242 -3.02991 D53 0.40599 0.00003 -0.02375 0.00000 -0.02402 0.38196 D54 -0.33105 -0.00032 0.02436 0.00000 0.02464 -0.30640 D55 3.10728 -0.00026 -0.00221 0.00000 -0.00180 3.10547 D56 1.57040 -0.00020 0.01131 0.00000 0.01132 1.58172 D57 -1.57206 0.00020 -0.01214 0.00000 -0.01206 -1.58412 D58 -0.22564 -0.00014 0.02051 0.00000 0.02082 -0.20482 D59 2.91508 0.00026 -0.00293 0.00000 -0.00256 2.91253 D60 -2.92604 0.00019 -0.00059 0.00000 -0.00094 -2.92698 D61 0.21468 0.00058 -0.02403 0.00000 -0.02432 0.19036 D62 -3.06799 -0.00051 0.00125 0.00000 0.00125 -3.06674 D63 -0.97183 0.00006 0.00372 0.00000 0.00372 -0.96811 D64 1.08986 -0.00009 0.00150 0.00000 0.00150 1.09136 D65 1.13222 -0.00077 0.00356 0.00000 0.00355 1.13577 D66 -3.05481 -0.00020 0.00603 0.00000 0.00602 -3.04878 D67 -0.99312 -0.00034 0.00380 0.00000 0.00380 -0.98932 D68 -0.99308 0.00019 -0.00112 0.00000 -0.00112 -0.99420 D69 1.10308 0.00076 0.00135 0.00000 0.00135 1.10444 D70 -3.11842 0.00061 -0.00087 0.00000 -0.00087 -3.11929 D71 -1.20865 -0.00008 -0.00175 0.00000 -0.00159 -1.21024 D72 0.01363 0.00240 0.01825 0.00000 0.01933 0.03296 D73 1.72296 0.00024 0.01391 0.00000 0.01404 1.73700 D74 2.94523 0.00272 0.03392 0.00000 0.03497 2.98020 D75 1.18718 -0.00010 0.00322 0.00000 0.00311 1.19028 D76 -0.05458 -0.00193 -0.01616 0.00000 -0.01718 -0.07177 D77 -1.74301 -0.00042 -0.01293 0.00000 -0.01305 -1.75606 D78 -2.98477 -0.00226 -0.03231 0.00000 -0.03334 -3.01811 D79 -3.00841 -0.00085 0.00729 0.00000 0.00729 -3.00112 D80 0.11388 0.00054 0.00913 0.00000 0.00913 0.12301 D81 1.14116 -0.00043 0.00849 0.00000 0.00849 1.14965 D82 -2.01973 0.00097 0.01033 0.00000 0.01033 -2.00940 D83 -0.85399 -0.00083 0.00708 0.00000 0.00708 -0.84691 D84 2.26830 0.00056 0.00892 0.00000 0.00892 2.27722 D85 -1.15581 0.00019 -0.00676 0.00000 -0.00664 -1.16245 D86 0.07922 0.00215 0.01234 0.00000 0.01336 0.09258 D87 1.72025 0.00040 0.01729 0.00000 0.01742 1.73767 D88 2.95528 0.00236 0.03639 0.00000 0.03742 2.99270 D89 1.16066 -0.00040 0.00800 0.00000 0.00782 1.16849 D90 -0.07754 -0.00206 -0.01250 0.00000 -0.01356 -0.09110 D91 -1.71413 -0.00066 -0.01610 0.00000 -0.01628 -1.73041 D92 -2.95234 -0.00231 -0.03660 0.00000 -0.03766 -2.99000 D93 -3.12635 0.00051 -0.02645 0.00000 -0.02645 3.13039 D94 0.03360 -0.00086 -0.02819 0.00000 -0.02819 0.00541 D95 -1.30479 0.00045 -0.00585 0.00000 -0.00572 -1.31051 D96 -0.08150 0.00233 0.01424 0.00000 0.01519 -0.06631 D97 1.83759 0.00008 0.01530 0.00000 0.01535 1.85294 D98 3.06088 0.00197 0.03538 0.00000 0.03626 3.09713 D99 1.31789 -0.00013 0.00488 0.00000 0.00470 1.32259 D100 0.11042 -0.00293 -0.01450 0.00000 -0.01549 0.09494 D101 -1.82448 0.00022 -0.01614 0.00000 -0.01621 -1.84069 D102 -3.03195 -0.00257 -0.03552 0.00000 -0.03640 -3.06835 D103 -1.62740 0.00026 -0.00983 0.00000 -0.01008 -1.63748 D104 0.81275 0.00320 0.00554 0.00000 0.00552 0.81827 D105 0.40399 0.00112 -0.00326 0.00000 -0.00336 0.40063 D106 2.84415 0.00406 0.01211 0.00000 0.01223 2.85638 D107 1.60275 -0.00003 0.01008 0.00000 0.01035 1.61310 D108 -0.82777 -0.00308 -0.00922 0.00000 -0.00915 -0.83693 D109 -0.42043 -0.00113 0.00402 0.00000 0.00413 -0.41630 D110 -2.85096 -0.00418 -0.01528 0.00000 -0.01537 -2.86633 D111 -1.58175 0.00007 -0.00795 0.00000 -0.00810 -1.58985 D112 0.96739 0.00289 -0.00088 0.00000 -0.00093 0.96646 D113 0.32277 0.00101 0.00556 0.00000 0.00538 0.32815 D114 2.87191 0.00383 0.01263 0.00000 0.01255 2.88446 D115 1.59138 -0.00016 0.00820 0.00000 0.00830 1.59968 D116 -0.96736 -0.00280 -0.00236 0.00000 -0.00239 -0.96975 D117 -0.32165 -0.00114 -0.00388 0.00000 -0.00369 -0.32535 D118 -2.88039 -0.00378 -0.01444 0.00000 -0.01438 -2.89477 D119 -1.60629 0.00024 -0.00933 0.00000 -0.00955 -1.61583 D120 0.80041 0.00383 0.00383 0.00000 0.00381 0.80422 D121 0.46611 0.00098 0.00309 0.00000 0.00292 0.46902 D122 2.87281 0.00456 0.01625 0.00000 0.01627 2.88908 D123 1.62255 -0.00046 0.01209 0.00000 0.01239 1.63494 D124 -0.80045 -0.00390 0.00332 0.00000 0.00340 -0.79705 D125 -0.45110 -0.00093 -0.00350 0.00000 -0.00334 -0.45444 D126 -2.87410 -0.00437 -0.01228 0.00000 -0.01234 -2.88644 D127 -0.36673 -0.00013 -0.00336 0.00000 -0.00371 -0.37045 D128 2.23696 -0.00011 0.00869 0.00000 0.00846 2.24541 D129 -2.21431 0.00287 0.01332 0.00000 0.01247 -2.20185 D130 0.38938 0.00289 0.02537 0.00000 0.02463 0.41401 D131 0.47438 -0.00365 -0.06361 0.00000 -0.06331 0.41108 D132 1.87018 -0.00196 -0.05657 0.00000 -0.05583 1.81435 D133 0.38752 0.00000 0.00283 0.00000 0.00318 0.39071 D134 -2.24501 -0.00001 -0.00774 0.00000 -0.00751 -2.25253 D135 2.22649 -0.00299 -0.01328 0.00000 -0.01249 2.21399 D136 -0.40605 -0.00300 -0.02386 0.00000 -0.02319 -0.42924 D137 -0.44160 0.00351 0.06039 0.00000 0.06011 -0.38149 D138 -1.85257 0.00163 0.05486 0.00000 0.05415 -1.79842 D139 -0.86875 -0.00625 -0.01280 0.00000 -0.01266 -0.88141 D140 1.65356 -0.00496 -0.00650 0.00000 -0.00646 1.64711 D141 0.86878 0.00693 0.01650 0.00000 0.01635 0.88513 D142 -1.64795 0.00543 0.00827 0.00000 0.00831 -1.63965 D143 -0.40800 -0.00003 0.00009 0.00000 -0.00024 -0.40825 D144 2.30417 -0.00046 0.00803 0.00000 0.00780 2.31198 D145 -2.26985 0.00326 0.01836 0.00000 0.01767 -2.25218 D146 0.44232 0.00283 0.02630 0.00000 0.02572 0.46804 D147 0.43207 -0.00360 -0.05868 0.00000 -0.05841 0.37366 D148 1.81803 -0.00205 -0.05208 0.00000 -0.05130 1.76673 D149 0.40868 0.00016 -0.00264 0.00000 -0.00236 0.40632 D150 -2.29379 0.00025 -0.00679 0.00000 -0.00660 -2.30040 D151 2.26254 -0.00277 -0.02074 0.00000 -0.02008 2.24246 D152 -0.43992 -0.00268 -0.02488 0.00000 -0.02433 -0.46425 D153 -0.44266 0.00348 0.06084 0.00000 0.06053 -0.38214 D154 -1.82194 0.00192 0.05326 0.00000 0.05241 -1.76954 D155 -0.34004 -0.00027 0.00090 0.00000 0.00056 -0.33949 D156 2.27644 0.00008 0.00718 0.00000 0.00695 2.28339 D157 -2.19495 0.00263 0.01713 0.00000 0.01644 -2.17852 D158 0.42153 0.00298 0.02340 0.00000 0.02283 0.44436 D159 0.50562 -0.00364 -0.05869 0.00000 -0.05840 0.44723 D160 1.83342 -0.00161 -0.05351 0.00000 -0.05279 1.78063 D161 0.31900 0.00040 -0.00078 0.00000 -0.00042 0.31858 D162 -2.27016 0.00032 -0.00820 0.00000 -0.00795 -2.27811 D163 2.18387 -0.00290 -0.01720 0.00000 -0.01645 2.16742 D164 -0.40528 -0.00299 -0.02463 0.00000 -0.02398 -0.42926 D165 -0.52324 0.00393 0.05891 0.00000 0.05862 -0.46461 D166 -1.84810 0.00207 0.05282 0.00000 0.05211 -1.79598 D167 -0.96895 -0.00657 -0.00974 0.00000 -0.00961 -0.97856 D168 1.68412 -0.00516 -0.01256 0.00000 -0.01257 1.67155 D169 0.96310 0.00695 0.01030 0.00000 0.01013 0.97323 D170 -1.69372 0.00563 0.00947 0.00000 0.00947 -1.68425 D171 -0.83257 -0.00786 -0.01009 0.00000 -0.00995 -0.84252 D172 1.66885 -0.00592 -0.00792 0.00000 -0.00790 1.66095 D173 0.84685 0.00668 0.00748 0.00000 0.00732 0.85418 D174 -1.67031 0.00497 0.00837 0.00000 0.00828 -1.66203 Item Value Threshold Converged? Maximum Force 0.007856 0.000450 NO RMS Force 0.002266 0.000300 NO Maximum Displacement 0.198455 0.001800 NO RMS Displacement 0.025605 0.001200 NO Predicted change in Energy=-3.815695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.595575 -0.049656 -1.055047 2 16 0 -4.239611 -0.424544 -3.826264 3 52 0 -3.802853 0.011141 2.470545 4 6 0 -4.184851 1.244660 -4.745436 5 48 0 -0.895881 -0.064396 2.273438 6 6 0 -3.948886 1.016539 -6.240151 7 48 0 -5.078365 2.566880 3.136065 8 6 0 -3.792764 2.323449 -7.003623 9 48 0 -5.241992 -2.505064 3.062214 10 8 0 -3.758710 2.115298 -8.386200 11 52 0 -1.580877 -0.118119 -1.845238 12 8 0 -3.720060 3.459906 -6.506864 13 52 0 -6.047615 2.541621 -1.118869 14 52 0 -6.138723 -2.606204 -0.794231 15 1 0 -5.129221 1.748947 -4.537507 16 52 0 0.741064 2.287823 1.875500 17 1 0 -3.382362 1.830443 -4.292678 18 52 0 0.634894 -2.490975 1.931474 19 1 0 -3.041309 0.427278 -6.406504 20 48 0 -0.598561 -2.595713 -0.752634 21 1 0 -4.768892 0.447768 -6.691472 22 48 0 -0.460818 2.332774 -0.830141 23 1 0 -3.668089 2.962270 -8.874207 24 52 0 -7.891008 2.834130 3.646554 25 52 0 -3.829784 5.121298 2.728884 26 52 0 -4.026609 -5.124913 2.983952 27 52 0 -8.024401 -2.607790 3.843748 28 48 0 -4.097355 4.420833 -0.152461 29 48 0 -8.171294 2.125320 0.775282 30 48 0 -8.364915 -2.081973 0.946846 31 48 0 -4.272498 -4.614526 0.073625 32 48 0 -1.198492 4.405641 1.852532 33 48 0 -1.386721 -4.522270 2.062896 34 52 0 -1.418141 5.028156 -1.059828 35 52 0 -1.618077 -5.266268 -0.815162 36 48 0 -8.831578 0.126856 3.584112 37 52 0 -10.220069 0.114382 0.954853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.819024 0.000000 3 Te 3.614125 6.326957 0.000000 4 C 3.932292 1.906336 7.330612 0.000000 5 Cd 4.976621 6.965386 2.914625 7.861014 0.000000 6 C 5.332943 2.826321 8.769741 1.530324 9.108812 7 Cd 4.964350 7.624051 2.932857 8.041436 5.016065 8 C 6.454587 4.224541 9.752268 2.533165 10.007876 9 Cd 4.837223 7.265292 2.958459 8.725674 5.046554 10 O 7.689810 5.241668 11.058858 3.767595 11.250544 11 Te 3.117289 3.329748 4.855910 4.129043 4.175595 12 O 6.542619 4.748105 9.617417 2.868096 9.873722 13 Te 2.971062 4.404203 4.932158 4.278316 6.696225 14 Te 2.997544 4.190405 4.792238 5.853101 6.584738 15 H 3.955664 2.453841 7.341117 1.090584 8.221821 16 Te 6.521628 8.042025 5.117083 8.318030 2.893246 17 H 3.935596 2.457109 7.016257 1.091843 7.272336 18 Te 6.499012 7.821923 5.122966 9.042458 2.889377 19 H 5.592969 2.969708 8.919367 2.175993 8.954663 20 Cd 4.748681 5.236260 5.239470 6.599425 3.956396 21 H 5.660985 3.041460 9.223146 2.182474 9.779168 22 Cd 4.777319 5.555073 5.239628 5.511983 3.945618 23 H 8.430373 6.105642 11.723084 4.501552 11.879218 24 Te 6.425041 8.932786 5.105416 9.310613 7.695369 25 Te 6.453165 8.596179 5.116754 8.427328 5.975503 26 Te 6.511180 8.277553 5.166498 10.016982 5.992922 27 Te 6.503775 8.827247 5.154217 10.166494 7.729846 28 Cd 4.587827 6.082331 5.139287 5.584904 6.020938 29 Cd 4.567974 6.567661 5.140715 6.866267 7.744092 30 Cd 4.727136 6.522867 5.245493 7.806504 7.849645 31 Cd 4.713418 5.724174 5.230925 7.586903 6.078191 32 Cd 6.312199 8.051572 5.145510 7.902109 4.499996 33 Cd 6.326340 7.720916 5.153221 9.350957 4.489754 34 Te 5.990016 6.733929 6.581856 5.962653 6.108805 35 Te 6.011329 6.275466 6.589398 8.026679 6.092659 36 Cd 6.284638 8.735209 5.151844 9.603277 8.045479 37 Te 5.975077 7.675637 6.594592 8.378227 9.418658 6 7 8 9 10 6 C 0.000000 7 Cd 9.570408 0.000000 8 C 1.521604 10.223762 0.000000 9 Cd 10.030344 5.075120 11.257703 0.000000 10 O 2.418464 11.606378 1.398573 12.434391 0.000000 11 Te 5.119587 6.652445 6.120673 6.571480 7.246744 12 O 2.468509 9.778986 1.242413 11.378243 2.311140 13 Te 5.740911 4.364006 6.305734 6.602993 7.631182 14 Te 6.897659 6.582734 8.268105 3.960622 9.251759 15 H 2.197409 7.717208 2.863198 8.710057 4.101824 16 Te 9.459153 5.960927 9.969739 7.757384 11.206258 17 H 2.185415 7.655390 2.785804 8.737808 4.120644 18 Te 10.004456 7.724913 11.073337 5.984694 12.123362 19 H 1.094805 9.989400 2.125253 10.153731 2.698754 20 Cd 7.374679 7.864031 8.571811 6.010218 9.510600 21 H 1.095263 10.058175 2.137392 10.201835 2.583260 22 Cd 6.570183 6.091579 7.015257 7.836755 8.247268 23 H 3.286786 12.099250 1.980585 13.222974 0.981694 24 Te 10.797726 2.871059 11.422901 5.988801 12.742833 25 Te 9.864422 2.872248 10.126748 7.763173 11.514607 26 Te 11.081856 7.764857 12.461317 2.889098 13.482314 27 Te 11.464319 5.996428 12.644735 2.891911 13.786781 28 Cd 6.976477 3.900504 7.171486 7.720906 8.557140 29 Cd 8.262833 3.915927 8.928726 5.937283 10.168764 30 Cd 8.986380 6.099666 10.174590 3.795582 11.222298 31 Cd 8.466249 7.848602 9.922353 3.784364 10.822345 32 Cd 9.194683 4.481285 9.460298 8.097597 10.799631 33 Cd 10.304546 8.064488 11.612694 4.464400 12.604255 34 Te 7.023780 6.087746 6.948595 9.400132 8.224277 35 Te 8.621881 9.431013 10.031457 5.982562 10.788441 36 Cd 11.006741 4.499008 11.929577 4.481575 13.152044 37 Te 9.586955 6.099963 10.465542 6.006973 11.532914 11 12 13 14 15 11 Te 0.000000 12 O 6.253729 0.000000 13 Te 5.249150 5.940644 0.000000 14 Te 5.298032 8.676509 5.158856 0.000000 15 H 4.829595 2.965044 3.627515 5.830827 0.000000 16 Te 5.002385 9.567625 7.424070 8.854967 8.710757 17 H 3.610014 2.769803 4.205046 6.286533 1.765814 18 Te 4.980325 11.206434 8.904356 7.302372 9.646226 19 H 4.820318 3.109277 6.439518 7.091798 3.098279 20 Cd 2.880486 8.917704 7.497900 5.540328 7.329953 21 H 5.828349 3.194856 6.088781 6.780902 2.542138 22 Cd 2.879554 6.642159 5.598150 7.525517 5.989942 23 H 7.953091 2.419639 8.123075 10.119187 4.734345 24 Te 8.870924 10.994558 5.117902 7.237977 8.705397 25 Te 7.309697 9.384631 5.136021 8.801013 8.115524 26 Te 7.373646 12.801120 8.927113 5.007952 10.248806 27 Te 8.948856 12.746743 7.419683 5.006659 9.879709 28 Cd 5.458960 6.437715 2.875569 7.345632 5.237590 29 Cd 7.438665 8.638533 2.875957 5.383497 6.133644 30 Cd 7.594447 10.384840 5.569083 2.874387 7.431271 31 Cd 5.580728 10.430938 7.468837 2.875643 7.905080 32 Cd 5.855265 8.782495 5.984796 8.976481 7.958721 33 Cd 5.891328 11.941540 9.041356 5.866516 9.843768 34 Te 5.208407 6.117879 5.255319 8.979861 6.051412 35 Te 5.250322 10.628260 8.981992 5.245248 8.683157 36 Cd 9.061485 11.792567 5.974912 5.821595 9.071897 37 Te 9.084613 10.446046 5.253684 5.207520 7.665152 16 17 18 19 20 16 Te 0.000000 17 H 7.433590 0.000000 18 Te 4.780305 8.576308 0.000000 19 H 9.292984 2.559970 9.568309 0.000000 20 Cd 5.705313 6.314453 2.955810 6.860885 0.000000 21 H 10.350769 3.096525 10.592087 1.751048 7.869195 22 Cd 2.960917 4.558171 5.665302 6.433170 4.931020 23 H 11.638372 4.727904 12.845866 3.592853 10.308885 24 Te 8.828802 9.185134 10.197512 11.418252 10.100288 25 Te 5.445135 7.767384 8.860921 10.301011 9.061679 26 Te 8.883018 10.086693 5.456643 10.953460 5.666607 27 Te 10.231051 10.365707 8.868700 11.794512 8.733268 28 Cd 5.663272 4.935863 8.631921 7.495116 7.863439 29 Cd 8.981482 6.978900 10.009791 8.987666 9.053671 30 Cd 10.142799 8.221038 9.062745 9.418539 7.966706 31 Cd 8.719230 7.835469 5.660704 8.302270 4.272718 32 Cd 2.871857 7.011743 7.136586 9.350669 7.494382 33 Cd 7.137222 9.205045 2.868860 9.948187 3.501432 34 Te 4.559358 4.953267 8.348663 7.238072 7.673947 35 Te 8.358798 8.097476 4.508008 8.105872 2.859229 36 Cd 9.961155 9.728309 9.959837 11.551185 9.695479 37 Te 11.212398 8.788384 11.205887 10.286986 10.140687 21 22 23 24 25 21 H 0.000000 22 Cd 7.514516 0.000000 23 H 3.506967 8.682733 0.000000 24 Te 11.059706 8.689067 13.214345 0.000000 25 Te 10.557789 5.638480 11.803358 4.750453 0.000000 26 Te 11.190155 9.103804 14.357819 8.872372 10.251275 27 Te 11.442274 10.171637 14.551611 5.447125 8.864341 28 Cd 7.680812 4.247781 8.853278 5.598388 2.977313 29 Cd 8.375137 7.878570 10.681384 2.970720 5.625047 30 Cd 8.813335 9.226182 11.998235 5.628595 8.696562 31 Cd 8.464027 7.975630 11.740393 9.018974 10.101122 32 Cd 10.070378 3.469535 11.101583 7.104783 2.864237 33 Cd 10.619760 7.497905 13.447795 9.946373 9.970482 34 Te 7.995180 2.869549 8.390153 8.298301 4.492108 35 Te 8.781165 7.686671 11.698700 11.174660 11.196135 36 Cd 11.054231 9.717064 13.780816 2.866688 7.119959 37 Te 9.396423 10.166143 12.151104 4.479599 8.309762 26 27 28 29 30 26 Te 0.000000 27 Te 4.801822 0.000000 28 Cd 10.048052 8.988489 0.000000 29 Cd 8.638433 5.642641 4.767292 0.000000 30 Cd 5.677163 2.963861 7.855383 4.215239 0.000000 31 Cd 2.964955 5.684856 9.039884 7.817829 4.891238 32 Cd 10.005489 9.987302 3.524717 7.414870 9.709121 33 Cd 2.860163 7.134106 9.603876 9.585345 7.476350 34 Te 11.235705 11.224768 2.893155 7.576224 10.140925 35 Te 4.500475 8.355474 10.021274 10.005486 7.665783 36 Cd 7.143458 2.863082 7.403586 3.509895 3.471580 37 Te 8.362201 4.536176 7.566988 2.876386 2.875002 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.694196 0.000000 33 Cd 3.506198 8.932372 0.000000 34 Te 10.119950 2.986237 10.048036 0.000000 35 Te 2.874137 10.041836 2.981657 10.299272 0.000000 36 Cd 7.455832 8.920223 8.908107 10.027362 10.023672 37 Te 7.649361 10.030433 10.037646 10.279984 10.299448 36 37 36 Cd 0.000000 37 Te 2.973393 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.139429 -0.038632 1.980204 2 16 0 0.827230 0.873695 4.557313 3 52 0 -0.262468 -0.014893 -1.611427 4 6 0 2.331460 -0.074446 5.244655 5 48 0 1.551418 2.176272 -2.246762 6 6 0 2.710905 0.466987 6.624786 7 48 0 0.637399 -2.754770 -2.145251 8 6 0 3.971122 -0.186739 7.172303 9 48 0 -3.165654 0.543973 -1.503432 10 8 0 4.209079 0.178333 8.501252 11 52 0 2.184271 2.312058 1.878362 12 8 0 4.717492 -0.969342 6.560704 13 52 0 1.149898 -2.824845 2.187990 14 52 0 -2.769959 0.519757 2.437300 15 1 0 2.055671 -1.129400 5.264336 16 52 0 4.406168 1.843163 -2.578898 17 1 0 3.141699 0.049399 4.523340 18 52 0 0.819375 4.967907 -2.107509 19 1 0 2.890262 1.546260 6.584804 20 48 0 0.688806 4.531462 0.812985 21 1 0 1.901815 0.318781 7.347979 22 48 0 4.410887 1.332231 0.337600 23 1 0 5.017380 -0.253981 8.852642 24 52 0 -1.060629 -5.051634 -1.855263 25 52 0 3.400245 -3.504496 -2.378488 26 52 0 -4.307015 3.198060 -1.505255 27 52 0 -5.188596 -1.521720 -1.442030 28 48 0 3.488978 -2.810485 0.515448 29 48 0 -0.988654 -4.362717 1.033575 30 48 0 -4.241751 -1.702157 1.360719 31 48 0 -3.308769 3.098676 1.284832 32 48 0 4.753756 -0.985114 -2.221702 33 48 0 -1.969149 4.844647 -1.444715 34 52 0 5.851196 -1.140457 0.551222 35 52 0 -1.890597 5.593732 1.440242 36 48 0 -3.617655 -3.907362 -1.246856 37 52 0 -3.792083 -4.526365 1.656155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0110995 0.0108708 0.0078068 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3401.2429549580 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13261 LenP2D= 33021. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.43388184 A.U. after 16 cycles Convg = 0.3434D-08 -V/T = 2.2141 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13261 LenP2D= 33021. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.001172532 0.000108913 0.001268551 2 16 0.001230795 -0.000158768 -0.001328712 3 52 -0.000906242 -0.000531631 -0.001304080 4 6 0.000925307 -0.003318444 0.004011603 5 48 -0.000511422 0.000112950 0.001605905 6 6 0.000850384 0.003133922 -0.004698879 7 48 0.001002795 -0.001865877 0.001859312 8 6 -0.003764625 0.003400498 -0.000901195 9 48 0.001321250 0.002204911 0.002722875 10 8 -0.000075121 -0.003828303 0.008185227 11 52 -0.001716496 -0.000995660 -0.002577511 12 8 0.000992636 -0.003674438 -0.002976795 13 52 -0.000345955 0.000280506 -0.002245392 14 52 0.000328141 0.000014683 -0.003519246 15 1 -0.001444888 0.001674172 -0.000837047 16 52 0.000240212 -0.001298370 -0.000098776 17 1 0.000499835 0.001375571 -0.000720416 18 52 0.000709118 0.001638331 0.000773455 19 1 0.001636732 -0.001698167 0.000106940 20 48 -0.000434797 0.000904189 0.001354255 21 1 -0.000479582 -0.000278035 -0.000638960 22 48 -0.000311449 0.000483528 0.001731843 23 1 0.000662768 0.002852364 -0.000132947 24 52 0.000865493 0.001049874 0.000506354 25 52 -0.000808439 -0.000076248 0.000364431 26 52 -0.001378584 0.000389863 0.000903031 27 52 0.001084970 -0.001269175 0.000004420 28 48 0.000111845 -0.001314844 0.001744403 29 48 0.001861844 0.000299866 0.001243465 30 48 0.001571480 0.000462256 0.001268715 31 48 -0.000428088 0.001946169 0.001575113 32 48 -0.000771794 0.000110550 0.000133665 33 48 -0.000295922 0.000307060 0.000444172 34 52 0.000289602 0.000036323 -0.002678543 35 52 0.000354433 -0.002161685 -0.004295700 36 48 0.000581702 0.000536106 0.000706919 37 52 -0.002275406 -0.000852960 -0.003560455 ------------------------------------------------------------------- Cartesian Forces: Max 0.008185227 RMS 0.001824841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007797980 RMS 0.000988308 Search for a local minimum. Step number 16 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 14 16 ITU= 0 -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00237 0.00255 0.00635 0.00683 Eigenvalues --- 0.00993 0.01027 0.01042 0.01189 0.01395 Eigenvalues --- 0.01436 0.01602 0.02178 0.02259 0.02314 Eigenvalues --- 0.02420 0.02440 0.02524 0.02652 0.02717 Eigenvalues --- 0.03260 0.03273 0.03311 0.03683 0.04188 Eigenvalues --- 0.04607 0.04841 0.05012 0.05046 0.05162 Eigenvalues --- 0.05355 0.05383 0.05644 0.05725 0.05908 Eigenvalues --- 0.06160 0.06324 0.06478 0.06617 0.06671 Eigenvalues --- 0.06722 0.06774 0.06875 0.06922 0.07018 Eigenvalues --- 0.07071 0.07073 0.07217 0.07382 0.07497 Eigenvalues --- 0.07589 0.07667 0.07727 0.07861 0.07882 Eigenvalues --- 0.07905 0.07970 0.08183 0.08322 0.08359 Eigenvalues --- 0.08421 0.08463 0.08627 0.08937 0.09279 Eigenvalues --- 0.09413 0.09613 0.09808 0.10191 0.10229 Eigenvalues --- 0.10544 0.11023 0.11127 0.11491 0.11835 Eigenvalues --- 0.12507 0.12675 0.13084 0.13731 0.13780 Eigenvalues --- 0.13983 0.14627 0.14735 0.16293 0.16371 Eigenvalues --- 0.16581 0.17082 0.17557 0.18575 0.18700 Eigenvalues --- 0.22000 0.22094 0.22361 0.25123 0.25553 Eigenvalues --- 0.26271 0.28471 0.29966 0.36331 0.37235 Eigenvalues --- 0.37243 0.37311 0.46191 0.54677 0.82128 RFO step: Lambda=-4.16577032D-03 EMin= 2.27974707D-03 Quartic linear search produced a step of -0.00012. Iteration 1 RMS(Cart)= 0.05552361 RMS(Int)= 0.00183639 Iteration 2 RMS(Cart)= 0.00275239 RMS(Int)= 0.00030647 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00030646 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32718 0.00014 0.00000 -0.00518 -0.00518 5.32201 R2 6.82971 0.00152 0.00000 0.02257 0.02255 6.85225 R3 5.89082 -0.00137 0.00000 -0.02079 -0.02088 5.86994 R4 5.61449 -0.00051 0.00000 0.00108 0.00098 5.61547 R5 5.66454 -0.00152 0.00000 -0.02792 -0.02793 5.63661 R6 3.60245 -0.00101 0.00000 -0.01041 -0.01041 3.59204 R7 5.50784 -0.00114 0.00000 -0.02750 -0.02747 5.48038 R8 5.54230 -0.00164 0.00000 -0.04066 -0.04062 5.50168 R9 5.59068 -0.00244 0.00000 -0.05743 -0.05726 5.53341 R10 2.89189 0.00102 0.00000 0.00493 0.00493 2.89682 R11 2.06091 0.00187 0.00000 0.00815 0.00815 2.06905 R12 2.06328 0.00080 0.00000 0.00273 0.00273 2.06602 R13 5.46744 -0.00093 0.00000 -0.01324 -0.01327 5.45418 R14 5.46013 -0.00090 0.00000 -0.01134 -0.01141 5.44872 R15 2.87541 -0.00340 0.00000 -0.01209 -0.01209 2.86332 R16 2.06888 0.00225 0.00000 0.00895 0.00895 2.07783 R17 2.06975 0.00077 0.00000 0.00460 0.00460 2.07435 R18 5.42552 -0.00079 0.00000 -0.00841 -0.00844 5.41708 R19 5.42776 -0.00054 0.00000 -0.00444 -0.00443 5.42334 R20 2.64292 -0.00780 0.00000 -0.02024 -0.02024 2.62268 R21 2.34782 -0.00450 0.00000 -0.00560 -0.00560 2.34222 R22 5.45960 -0.00089 0.00000 -0.01020 -0.01015 5.44946 R23 5.46492 -0.00118 0.00000 -0.01650 -0.01644 5.44848 R24 1.85513 0.00259 0.00000 0.00691 0.00691 1.86204 R25 5.44333 -0.00013 0.00000 -0.01189 -0.01189 5.43144 R26 5.44157 0.00039 0.00000 0.01016 0.01020 5.45176 R27 5.43404 -0.00046 0.00000 -0.02139 -0.02134 5.41270 R28 5.43477 -0.00017 0.00000 -0.01711 -0.01715 5.41762 R29 5.43180 -0.00011 0.00000 -0.00242 -0.00242 5.42939 R30 5.43418 -0.00061 0.00000 -0.02350 -0.02347 5.41071 R31 5.59532 0.00036 0.00000 -0.01170 -0.01168 5.58364 R32 5.42702 0.00047 0.00000 0.01764 0.01748 5.44451 R33 5.58567 0.00154 0.00000 0.01324 0.01328 5.59895 R34 5.42136 0.00048 0.00000 0.01082 0.01045 5.43181 R35 5.40316 0.00096 0.00000 0.00583 0.00607 5.40923 R36 5.42266 -0.00033 0.00000 -0.02695 -0.02678 5.39588 R37 5.61385 0.00160 0.00000 0.01104 0.01107 5.62492 R38 5.41726 -0.00010 0.00000 0.00228 0.00197 5.41923 R39 5.62631 0.00057 0.00000 -0.00839 -0.00832 5.61798 R40 5.41262 -0.00022 0.00000 0.00294 0.00282 5.41544 R41 5.60295 0.00158 0.00000 0.01048 0.01057 5.61353 R42 5.40492 0.00032 0.00000 0.00724 0.00687 5.41179 R43 5.60089 0.00160 0.00000 0.00821 0.00828 5.60917 R44 5.41044 0.00042 0.00000 0.01387 0.01355 5.42399 R45 5.46727 0.00049 0.00000 -0.00821 -0.00813 5.45914 R46 5.43558 0.00126 0.00000 0.01168 0.01184 5.44742 R47 5.43297 0.00046 0.00000 -0.00908 -0.00881 5.42416 R48 5.43133 0.00126 0.00000 0.01056 0.01082 5.44215 A1 2.77485 -0.00093 0.00000 -0.00902 -0.00897 2.76589 A2 1.18724 -0.00120 0.00000 -0.01350 -0.01358 1.17365 A3 1.72802 0.00070 0.00000 0.00383 0.00377 1.73180 A4 1.60792 -0.00009 0.00000 -0.01025 -0.01037 1.59755 A5 1.60633 0.00028 0.00000 0.00519 0.00534 1.61166 A6 1.68452 -0.00010 0.00000 0.00269 0.00271 1.68723 A7 1.61319 0.00025 0.00000 0.01085 0.01094 1.62414 A8 2.07871 0.00005 0.00000 -0.00314 -0.00321 2.07550 A9 2.09577 -0.00058 0.00000 -0.00544 -0.00557 2.09020 A10 2.08763 0.00042 0.00000 0.00441 0.00434 2.09197 A11 1.94032 -0.00259 0.00000 -0.01033 -0.01033 1.93000 A12 1.72375 -0.00003 0.00000 0.01539 0.01535 1.73910 A13 1.71189 0.00043 0.00000 0.02233 0.02244 1.73433 A14 1.64495 0.00028 0.00000 0.02804 0.02811 1.67306 A15 2.06201 -0.00012 0.00000 -0.00907 -0.00974 2.05227 A16 2.06764 0.00007 0.00000 -0.00621 -0.00696 2.06068 A17 2.07626 -0.00024 0.00000 -0.01202 -0.01296 2.06329 A18 1.92288 0.00010 0.00000 0.00388 0.00393 1.92680 A19 1.86302 0.00082 0.00000 0.01395 0.01397 1.87699 A20 1.86601 0.00098 0.00000 0.01508 0.01510 1.88110 A21 1.96999 -0.00108 0.00000 -0.01644 -0.01655 1.95344 A22 1.95160 -0.00092 0.00000 -0.01207 -0.01220 1.93941 A23 1.88526 0.00030 0.00000 -0.00163 -0.00195 1.88331 A24 2.15619 0.00031 0.00000 0.00102 0.00068 2.15687 A25 2.16298 0.00031 0.00000 -0.00010 -0.00053 2.16244 A26 1.94632 -0.00070 0.00000 -0.00924 -0.00947 1.93685 A27 1.95829 -0.00164 0.00000 -0.00784 -0.00783 1.95045 A28 1.93528 -0.00009 0.00000 -0.00039 -0.00039 1.93489 A29 1.94384 0.00083 0.00000 0.00377 0.00377 1.94761 A30 1.87653 0.00118 0.00000 0.00421 0.00420 1.88073 A31 1.89240 0.00010 0.00000 0.00153 0.00153 1.89393 A32 1.85306 -0.00030 0.00000 -0.00084 -0.00085 1.85221 A33 2.15019 0.00050 0.00000 0.00270 0.00189 2.15209 A34 2.15768 0.00023 0.00000 -0.00139 -0.00200 2.15567 A35 1.94796 -0.00086 0.00000 -0.01531 -0.01572 1.93223 A36 1.95054 -0.00310 0.00000 -0.00980 -0.00984 1.94071 A37 2.20314 0.00315 0.00000 0.01225 0.01221 2.21535 A38 2.12937 -0.00003 0.00000 -0.00220 -0.00224 2.12713 A39 2.16662 0.00030 0.00000 0.00376 0.00250 2.16912 A40 2.15590 0.00057 0.00000 0.00826 0.00695 2.16285 A41 1.96044 -0.00085 0.00000 -0.01019 -0.01141 1.94903 A42 1.94471 -0.00243 0.00000 -0.01906 -0.01906 1.92565 A43 1.82610 0.00029 0.00000 -0.00742 -0.00780 1.81830 A44 1.84223 -0.00031 0.00000 -0.01030 -0.01048 1.83176 A45 2.05525 -0.00045 0.00000 -0.01791 -0.01798 2.03727 A46 1.80420 0.00004 0.00000 -0.01365 -0.01375 1.79045 A47 1.79312 -0.00001 0.00000 -0.01440 -0.01469 1.77842 A48 1.95418 -0.00075 0.00000 -0.01916 -0.01957 1.93461 A49 1.87116 -0.00041 0.00000 -0.01979 -0.02018 1.85098 A50 1.86273 0.00026 0.00000 -0.01452 -0.01502 1.84771 A51 2.03442 -0.00058 0.00000 -0.02030 -0.02092 2.01350 A52 1.47903 0.00004 0.00000 0.00814 0.00820 1.48723 A53 1.79110 -0.00045 0.00000 0.00844 0.00833 1.79944 A54 1.27380 0.00019 0.00000 -0.00922 -0.00935 1.26446 A55 1.48685 0.00049 0.00000 0.00875 0.00881 1.49566 A56 1.78839 -0.00061 0.00000 0.00784 0.00783 1.79622 A57 1.28955 -0.00020 0.00000 -0.00629 -0.00639 1.28316 A58 2.04460 -0.00033 0.00000 0.01215 0.01202 2.05662 A59 2.30970 -0.00075 0.00000 -0.01308 -0.01415 2.29555 A60 1.77394 0.00143 0.00000 0.02221 0.02268 1.79662 A61 2.05680 0.00032 0.00000 0.01615 0.01606 2.07285 A62 2.26724 -0.00046 0.00000 -0.00486 -0.00514 2.26210 A63 1.79550 0.00053 0.00000 0.00309 0.00312 1.79862 A64 1.46899 -0.00008 0.00000 0.00873 0.00878 1.47777 A65 1.80251 -0.00077 0.00000 0.00759 0.00768 1.81019 A66 1.28977 -0.00009 0.00000 -0.00297 -0.00292 1.28685 A67 1.45946 0.00012 0.00000 0.00858 0.00864 1.46810 A68 1.79314 -0.00036 0.00000 0.01026 0.01035 1.80349 A69 1.29499 -0.00043 0.00000 -0.01391 -0.01382 1.28117 A70 1.40565 0.00063 0.00000 0.01814 0.01817 1.42383 A71 1.77822 -0.00044 0.00000 0.00972 0.00995 1.78817 A72 1.29135 -0.00032 0.00000 -0.00854 -0.00835 1.28301 A73 1.41020 -0.00002 0.00000 0.01553 0.01557 1.42577 A74 1.78525 -0.00065 0.00000 0.00903 0.00919 1.79444 A75 1.27607 0.00038 0.00000 -0.00325 -0.00305 1.27302 A76 2.14117 0.00032 0.00000 0.02029 0.02015 2.16132 A77 2.29141 -0.00118 0.00000 -0.00671 -0.00734 2.28407 A78 1.74254 0.00119 0.00000 0.00602 0.00583 1.74838 A79 2.13218 0.00033 0.00000 0.01654 0.01641 2.14859 A80 2.30269 -0.00174 0.00000 -0.01795 -0.01876 2.28392 A81 1.74535 0.00163 0.00000 0.01780 0.01808 1.76344 A82 2.06088 0.00046 0.00000 0.02343 0.02312 2.08400 A83 2.26630 -0.00093 0.00000 -0.01072 -0.01193 2.25437 A84 1.77925 0.00105 0.00000 0.01705 0.01726 1.79651 A85 2.06040 -0.00017 0.00000 0.02150 0.02114 2.08155 A86 2.29750 -0.00077 0.00000 -0.00940 -0.01109 2.28641 A87 1.75983 0.00153 0.00000 0.02269 0.02284 1.78267 A88 2.50185 0.00020 0.00001 -0.03133 -0.03137 2.47048 A89 2.52240 0.00038 0.00001 -0.02615 -0.02638 2.49601 A90 1.65757 -0.00025 0.00000 -0.01444 -0.01447 1.64310 A91 1.68178 -0.00096 0.00000 -0.03175 -0.03203 1.64975 A92 2.51078 0.00054 0.00001 -0.02848 -0.02879 2.48199 A93 1.64517 -0.00011 0.00000 -0.02018 -0.02058 1.62459 D1 -1.91289 -0.00008 0.00000 -0.09372 -0.09371 -2.00660 D2 -1.57587 -0.00035 0.00000 -0.09035 -0.09026 -1.66614 D3 0.48086 -0.00051 0.00000 -0.09470 -0.09469 0.38616 D4 2.58282 0.00000 0.00000 -0.09179 -0.09189 2.49093 D5 0.30443 -0.00013 0.00000 0.00322 0.00326 0.30770 D6 2.40340 -0.00015 0.00000 0.00350 0.00344 2.40684 D7 -1.78427 -0.00026 0.00000 0.00076 0.00079 -1.78348 D8 -0.00744 0.00027 0.00000 0.00181 0.00184 -0.00560 D9 2.09152 0.00025 0.00000 0.00209 0.00202 2.09355 D10 -2.09615 0.00013 0.00000 -0.00065 -0.00063 -2.09678 D11 -2.09479 0.00018 0.00000 0.00391 0.00397 -2.09082 D12 0.00417 0.00016 0.00000 0.00420 0.00415 0.00832 D13 2.09969 0.00005 0.00000 0.00145 0.00150 2.10119 D14 2.09096 -0.00028 0.00000 -0.00257 -0.00254 2.08841 D15 -2.09327 -0.00029 0.00000 -0.00228 -0.00236 -2.09563 D16 0.00225 -0.00041 0.00000 -0.00503 -0.00502 -0.00277 D17 -1.92349 -0.00004 0.00000 -0.00989 -0.00983 -1.93331 D18 2.17965 0.00049 0.00000 0.01999 0.01992 2.19957 D19 1.09918 -0.00024 0.00000 -0.01386 -0.01384 1.08534 D20 -1.08087 0.00029 0.00000 0.01601 0.01591 -1.06496 D21 2.82029 -0.00020 0.00000 -0.00819 -0.00809 2.81219 D22 0.64023 0.00034 0.00000 0.02168 0.02165 0.66189 D23 -0.54127 -0.00065 0.00000 -0.02905 -0.02913 -0.57041 D24 -2.72133 -0.00012 0.00000 0.00083 0.00062 -2.72071 D25 -1.88331 0.00024 0.00000 -0.01336 -0.01328 -1.89659 D26 2.36462 0.00105 0.00000 0.01812 0.01812 2.38275 D27 1.01031 -0.00049 0.00000 -0.01965 -0.01954 0.99077 D28 -1.02494 0.00032 0.00000 0.01183 0.01186 -1.01308 D29 -0.66518 -0.00076 0.00000 -0.02665 -0.02670 -0.69187 D30 -2.70043 0.00005 0.00000 0.00483 0.00471 -2.69571 D31 2.69534 -0.00018 0.00000 -0.00464 -0.00437 2.69098 D32 0.66009 0.00063 0.00000 0.02684 0.02704 0.68713 D33 -2.40408 -0.00125 0.00000 -0.02964 -0.02947 -2.43355 D34 1.68722 -0.00046 0.00000 0.01513 0.01498 1.70220 D35 1.09563 -0.00033 0.00000 -0.02052 -0.02038 1.07525 D36 -1.09626 0.00045 0.00000 0.02425 0.02407 -1.07219 D37 2.73213 0.00009 0.00000 -0.00861 -0.00835 2.72378 D38 0.54024 0.00087 0.00000 0.03615 0.03610 0.57634 D39 -0.63055 -0.00042 0.00000 -0.03053 -0.03055 -0.66111 D40 -2.82244 0.00037 0.00000 0.01423 0.01389 -2.80855 D41 3.11186 -0.00006 0.00000 -0.01801 -0.01800 3.09386 D42 -1.02661 -0.00081 0.00000 -0.02696 -0.02701 -1.05362 D43 0.98766 0.00039 0.00000 -0.01495 -0.01490 0.97276 D44 1.47282 -0.00032 0.00000 -0.02610 -0.02624 1.44659 D45 -1.45049 0.00026 0.00000 0.02569 0.02574 -1.42475 D46 -0.34429 -0.00077 0.00000 -0.05869 -0.05860 -0.40289 D47 3.01558 -0.00018 0.00000 -0.00690 -0.00663 3.00895 D48 -3.06989 0.00000 0.00000 0.01388 0.01357 -3.05632 D49 0.28998 0.00059 0.00000 0.06567 0.06554 0.35552 D50 1.42927 -0.00038 0.00000 -0.03643 -0.03653 1.39274 D51 -1.44204 0.00044 0.00000 0.03377 0.03392 -1.40812 D52 -3.02991 -0.00019 0.00000 -0.00786 -0.00827 -3.03819 D53 0.38196 0.00063 0.00000 0.06234 0.06218 0.44414 D54 -0.30640 -0.00089 0.00000 -0.07938 -0.07910 -0.38550 D55 3.10547 -0.00007 0.00000 -0.00917 -0.00865 3.09682 D56 1.58172 -0.00054 0.00000 -0.05022 -0.05037 1.53135 D57 -1.58412 0.00049 0.00000 0.05046 0.05073 -1.53340 D58 -0.20482 -0.00067 0.00000 -0.08280 -0.08272 -0.28754 D59 2.91253 0.00035 0.00000 0.01788 0.01838 2.93090 D60 -2.92698 0.00007 0.00000 -0.01035 -0.01087 -2.93785 D61 0.19036 0.00110 0.00000 0.09033 0.09023 0.28059 D62 -3.06674 -0.00041 0.00000 -0.00872 -0.00872 -3.07546 D63 -0.96811 -0.00007 0.00000 -0.00894 -0.00894 -0.97704 D64 1.09136 0.00003 0.00000 -0.00783 -0.00783 1.08353 D65 1.13577 -0.00080 0.00000 -0.01828 -0.01820 1.11757 D66 -3.04878 -0.00047 0.00000 -0.01850 -0.01842 -3.06720 D67 -0.98932 -0.00036 0.00000 -0.01739 -0.01731 -1.00663 D68 -0.99420 0.00030 0.00000 0.00500 0.00492 -0.98928 D69 1.10444 0.00063 0.00000 0.00478 0.00470 1.10914 D70 -3.11929 0.00074 0.00000 0.00589 0.00581 -3.11347 D71 -1.21024 0.00024 0.00000 0.02999 0.02999 -1.18025 D72 0.03296 0.00053 0.00000 0.02112 0.02106 0.05402 D73 1.73700 -0.00018 0.00000 -0.01527 -0.01526 1.72174 D74 2.98020 0.00010 0.00000 -0.02413 -0.02418 2.95601 D75 1.19028 -0.00039 0.00000 -0.03081 -0.03091 1.15938 D76 -0.07177 -0.00041 0.00000 -0.02531 -0.02537 -0.09713 D77 -1.75606 0.00004 0.00000 0.01451 0.01435 -1.74171 D78 -3.01811 0.00002 0.00000 0.02001 0.01990 -2.99821 D79 -3.00112 -0.00082 0.00000 -0.00638 -0.00640 -3.00753 D80 0.12301 0.00051 0.00000 0.00995 0.00997 0.13297 D81 1.14965 -0.00049 0.00000 -0.00382 -0.00383 1.14582 D82 -2.00940 0.00084 0.00000 0.01251 0.01254 -1.99687 D83 -0.84691 -0.00080 0.00000 -0.00575 -0.00577 -0.85268 D84 2.27722 0.00053 0.00000 0.01059 0.01060 2.28783 D85 -1.16245 0.00046 0.00000 0.03839 0.03853 -1.12392 D86 0.09258 0.00049 0.00000 0.03634 0.03658 0.12916 D87 1.73767 -0.00014 0.00000 -0.02275 -0.02247 1.71520 D88 2.99270 -0.00012 0.00001 -0.02479 -0.02441 2.96828 D89 1.16849 -0.00064 0.00000 -0.04142 -0.04128 1.12721 D90 -0.09110 -0.00029 0.00000 -0.02731 -0.02731 -0.11840 D91 -1.73041 -0.00008 0.00000 0.01937 0.01924 -1.71117 D92 -2.99000 0.00027 -0.00001 0.03348 0.03321 -2.95679 D93 3.13039 0.00101 0.00000 0.07739 0.07732 -3.07547 D94 0.00541 -0.00030 0.00000 0.06168 0.06174 0.06715 D95 -1.31051 0.00068 0.00000 0.05807 0.05811 -1.25240 D96 -0.06631 0.00063 0.00000 0.05173 0.05207 -0.01424 D97 1.85294 -0.00026 0.00000 -0.03287 -0.03235 1.82059 D98 3.09713 -0.00032 0.00000 -0.03921 -0.03839 3.05875 D99 1.32259 -0.00039 0.00000 -0.05411 -0.05435 1.26824 D100 0.09494 -0.00094 0.00000 -0.05292 -0.05345 0.04149 D101 -1.84069 0.00054 0.00000 0.03611 0.03566 -1.80503 D102 -3.06835 -0.00001 0.00000 0.03730 0.03656 -3.03179 D103 -1.63748 0.00036 0.00000 -0.00061 -0.00089 -1.63837 D104 0.81827 0.00161 0.00000 0.05153 0.05118 0.86946 D105 0.40063 -0.00008 0.00000 -0.02893 -0.02903 0.37160 D106 2.85638 0.00117 0.00000 0.02321 0.02304 2.87942 D107 1.61310 -0.00004 0.00000 0.00074 0.00086 1.61396 D108 -0.83693 -0.00101 0.00000 -0.02875 -0.02864 -0.86557 D109 -0.41630 0.00008 0.00000 0.02780 0.02781 -0.38849 D110 -2.86633 -0.00089 0.00000 -0.00169 -0.00169 -2.86802 D111 -1.58985 -0.00004 0.00000 -0.00962 -0.00985 -1.59970 D112 0.96646 0.00123 0.00000 0.04258 0.04228 1.00874 D113 0.32815 -0.00032 0.00000 -0.04084 -0.04080 0.28735 D114 2.88446 0.00094 0.00000 0.01135 0.01134 2.89579 D115 1.59968 -0.00002 0.00000 0.00736 0.00779 1.60747 D116 -0.96975 -0.00113 0.00000 -0.04176 -0.04108 -1.01083 D117 -0.32535 0.00023 0.00000 0.03788 0.03790 -0.28745 D118 -2.89477 -0.00088 0.00000 -0.01124 -0.01098 -2.90575 D119 -1.61583 0.00014 0.00000 -0.00122 -0.00167 -1.61750 D120 0.80422 0.00164 0.00000 0.06103 0.06057 0.86479 D121 0.46902 -0.00021 0.00000 -0.04769 -0.04755 0.42147 D122 2.88908 0.00129 0.00000 0.01456 0.01469 2.90376 D123 1.63494 -0.00045 0.00000 0.00079 0.00117 1.63611 D124 -0.79705 -0.00217 0.00000 -0.07631 -0.07592 -0.87297 D125 -0.45444 0.00025 0.00000 0.04988 0.04974 -0.40470 D126 -2.88644 -0.00147 0.00000 -0.02723 -0.02734 -2.91378 D127 -0.37045 -0.00042 0.00000 -0.01688 -0.01711 -0.38756 D128 2.24541 -0.00002 0.00000 0.00102 0.00092 2.24633 D129 -2.20185 0.00011 0.00000 -0.02469 -0.02476 -2.22660 D130 0.41401 0.00050 0.00000 -0.00679 -0.00673 0.40728 D131 0.41108 -0.00010 -0.00001 0.00503 0.00505 0.41613 D132 1.81435 0.00015 -0.00001 0.00833 0.00835 1.82270 D133 0.39071 0.00022 0.00000 0.01693 0.01740 0.40810 D134 -2.25253 -0.00008 0.00000 -0.00876 -0.00871 -2.26124 D135 2.21399 -0.00055 0.00000 0.02341 0.02382 2.23781 D136 -0.42924 -0.00085 0.00000 -0.00229 -0.00229 -0.43153 D137 -0.38149 0.00043 0.00001 0.01399 0.01395 -0.36754 D138 -1.79842 -0.00024 0.00001 0.00884 0.00879 -1.78963 D139 -0.88141 -0.00202 0.00000 -0.06268 -0.06211 -0.94352 D140 1.64711 -0.00127 0.00000 -0.01669 -0.01627 1.63083 D141 0.88513 0.00175 0.00000 0.03130 0.03119 0.91631 D142 -1.63965 0.00088 0.00000 0.00049 0.00054 -1.63911 D143 -0.40825 -0.00043 0.00000 -0.02632 -0.02679 -0.43504 D144 2.31198 -0.00049 0.00000 -0.00077 -0.00072 2.31126 D145 -2.25218 0.00034 0.00000 -0.03203 -0.03256 -2.28474 D146 0.46804 0.00028 0.00000 -0.00648 -0.00648 0.46155 D147 0.37366 -0.00021 -0.00001 -0.01945 -0.01936 0.35430 D148 1.76673 -0.00006 -0.00001 -0.01343 -0.01331 1.75342 D149 0.40632 0.00051 0.00000 0.03053 0.03092 0.43724 D150 -2.30040 0.00021 0.00000 -0.00283 -0.00280 -2.30319 D151 2.24246 0.00018 0.00000 0.04128 0.04167 2.28413 D152 -0.46425 -0.00013 0.00000 0.00792 0.00795 -0.45630 D153 -0.38214 -0.00003 0.00001 -0.00227 -0.00231 -0.38444 D154 -1.76954 -0.00015 0.00001 -0.00420 -0.00415 -1.77369 D155 -0.33949 -0.00037 0.00000 -0.03121 -0.03196 -0.37145 D156 2.28339 0.00021 0.00000 0.01279 0.01285 2.29624 D157 -2.17852 0.00023 0.00000 -0.03754 -0.03836 -2.21687 D158 0.44436 0.00081 0.00000 0.00646 0.00646 0.45082 D159 0.44723 -0.00053 -0.00001 -0.02734 -0.02713 0.42009 D160 1.78063 0.00020 -0.00001 -0.01358 -0.01339 1.76725 D161 0.31858 0.00058 0.00000 0.03014 0.03070 0.34928 D162 -2.27811 0.00015 0.00000 -0.00514 -0.00522 -2.28333 D163 2.16742 -0.00021 0.00000 0.03506 0.03569 2.20312 D164 -0.42926 -0.00064 0.00000 -0.00021 -0.00022 -0.42949 D165 -0.46461 0.00045 0.00001 0.02860 0.02836 -0.43625 D166 -1.79598 0.00012 0.00001 0.01600 0.01571 -1.78027 D167 -0.97856 -0.00164 0.00000 -0.04308 -0.04287 -1.02143 D168 1.67155 -0.00062 0.00000 0.00548 0.00531 1.67686 D169 0.97323 0.00224 0.00000 0.05880 0.05827 1.03150 D170 -1.68425 0.00138 0.00000 0.01487 0.01478 -1.66947 D171 -0.84252 -0.00281 0.00000 -0.06961 -0.06932 -0.91184 D172 1.66095 -0.00153 0.00000 -0.01055 -0.01062 1.65033 D173 0.85418 0.00235 0.00000 0.07991 0.07950 0.93367 D174 -1.66203 0.00119 0.00000 0.00994 0.00979 -1.65224 Item Value Threshold Converged? Maximum Force 0.007798 0.000450 NO RMS Force 0.000988 0.000300 NO Maximum Displacement 0.454420 0.001800 NO RMS Displacement 0.056052 0.001200 NO Predicted change in Energy=-2.525534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.556781 -0.049688 -1.071135 2 16 0 -4.148374 -0.436854 -3.830621 3 52 0 -3.801478 0.009646 2.474889 4 6 0 -4.233531 1.220386 -4.757682 5 48 0 -0.905027 -0.073929 2.356091 6 6 0 -3.943549 1.014006 -6.248719 7 48 0 -5.049238 2.542981 3.182951 8 6 0 -3.912559 2.328372 -7.001933 9 48 0 -5.225704 -2.464746 3.125323 10 8 0 -3.821163 2.120065 -8.371028 11 52 0 -1.548446 -0.133752 -1.840280 12 8 0 -3.960529 3.467110 -6.514897 13 52 0 -5.991042 2.551255 -1.162165 14 52 0 -6.103025 -2.591779 -0.861872 15 1 0 -5.229990 1.641797 -4.589517 16 52 0 0.743526 2.258161 1.939044 17 1 0 -3.502410 1.894744 -4.303829 18 52 0 0.620520 -2.493988 1.995994 19 1 0 -2.971411 0.521229 -6.393998 20 48 0 -0.599240 -2.596416 -0.702174 21 1 0 -4.689861 0.360467 -6.718661 22 48 0 -0.437832 2.303776 -0.768865 23 1 0 -3.741019 2.980913 -8.843715 24 52 0 -7.867507 2.843859 3.612135 25 52 0 -3.810567 5.095213 2.749175 26 52 0 -4.053529 -5.096201 2.993645 27 52 0 -8.026345 -2.579285 3.800743 28 48 0 -4.041198 4.375759 -0.126130 29 48 0 -8.101158 2.129131 0.732101 30 48 0 -8.307425 -2.038477 0.895747 31 48 0 -4.248918 -4.560636 0.078314 32 48 0 -1.173275 4.407799 1.863428 33 48 0 -1.393395 -4.542803 2.088782 34 52 0 -1.365134 4.992428 -1.022722 35 52 0 -1.614763 -5.268825 -0.845427 36 48 0 -8.858843 0.154183 3.529729 37 52 0 -10.180780 0.135100 0.825280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.816284 0.000000 3 Te 3.626057 6.330810 0.000000 4 C 3.912570 1.900826 7.345927 0.000000 5 Cd 5.008171 6.994742 2.900091 7.959896 0.000000 6 C 5.321172 2.827393 8.782384 1.532930 9.190156 7 Cd 5.006166 7.673406 2.911364 8.091248 4.970554 8 C 6.422192 4.214179 9.756997 2.523355 10.118741 9 Cd 4.887763 7.325171 2.928157 8.758217 4.997597 10 O 7.650974 5.221131 11.049352 3.746431 11.330867 11 Te 3.106240 3.288306 4.870051 4.189822 4.245832 12 O 6.508297 4.741473 9.633048 2.865328 10.028433 13 Te 2.971581 4.409635 4.947941 4.217559 6.718427 14 Te 2.982765 4.156660 4.816483 5.762372 6.611659 15 H 3.961483 2.463049 7.389885 1.094896 8.360053 16 Te 6.517714 8.030119 5.099020 8.407985 2.886225 17 H 3.916992 2.465268 7.042304 1.093289 7.414621 18 Te 6.495100 7.805356 5.104076 9.108816 2.883340 19 H 5.583208 2.978938 8.922325 2.181581 9.010450 20 Cd 4.720603 5.200696 5.209570 6.650052 3.976108 21 H 5.663964 3.044620 9.243034 2.189323 9.841991 22 Cd 4.753514 5.536562 5.205678 5.611749 3.954377 23 H 8.382304 6.080969 11.702260 4.476348 11.950338 24 Te 6.423903 8.943692 5.085142 9.267970 7.652925 25 Te 6.451481 8.602999 5.092966 8.458492 5.942786 26 Te 6.499462 8.263723 5.138319 10.000737 5.961775 27 Te 6.493992 8.824193 5.129324 10.102949 7.686157 28 Cd 4.554497 6.074206 5.087800 5.607552 5.983035 29 Cd 4.534481 6.559512 5.100664 6.776582 7.699034 30 Cd 4.678808 6.496264 5.195388 7.692728 7.796637 31 Cd 4.665261 5.682908 5.179890 7.537061 6.041558 32 Cd 6.318937 8.046370 5.159950 7.960142 4.516698 33 Cd 6.338783 7.712849 5.164566 9.389078 4.503420 34 Te 5.967570 6.716236 6.557222 6.033733 6.107049 35 Te 5.995482 6.219205 6.608213 8.017078 6.143321 36 Cd 6.302162 8.758571 5.168221 9.550469 8.043174 37 Te 5.938005 7.641627 6.590330 8.229039 9.403546 6 7 8 9 10 6 C 0.000000 7 Cd 9.618561 0.000000 8 C 1.515206 10.250364 0.000000 9 Cd 10.080590 5.011167 11.280942 0.000000 10 O 2.396360 11.626757 1.387864 12.456296 0.000000 11 Te 5.146669 6.682312 6.188194 6.604011 7.272937 12 O 2.467561 9.802427 1.239448 11.389531 2.297646 13 Te 5.694594 4.446020 6.202634 6.642933 7.540691 14 Te 6.832506 6.620938 8.167396 4.084551 9.154004 15 H 2.191347 7.826626 2.833153 8.739707 4.063663 16 Te 9.516094 5.931656 10.080929 7.703558 11.276215 17 H 2.180115 7.672338 2.763335 8.784486 4.085888 18 Te 10.055448 7.676333 11.169899 5.954374 12.185778 19 H 1.099539 10.006139 2.126290 10.228165 2.680858 20 Cd 7.415100 7.830076 8.655552 6.005934 9.562286 21 H 1.097698 10.145662 2.134734 10.255388 2.565373 22 Cd 6.631919 6.077758 7.136208 7.799180 8.323074 23 H 3.262475 12.105533 1.961478 13.233192 0.985350 24 Te 10.769505 2.866594 11.338685 5.949571 12.668582 25 Te 9.881094 2.869905 10.136563 7.700460 11.511322 26 Te 11.080074 7.706126 12.452138 2.883728 13.464186 27 Te 11.426839 5.956714 12.558111 2.883211 13.708372 28 Cd 6.985485 3.914747 7.175305 7.665997 8.550726 29 Cd 8.201284 3.936007 8.797689 5.924480 10.059095 30 Cd 8.910919 6.069336 10.037807 3.827495 11.103745 31 Cd 8.438082 7.793629 9.884405 3.825066 10.779894 32 Cd 9.219499 4.499087 9.509065 8.077527 10.816151 33 Cd 10.339020 8.048026 11.670490 4.480996 12.637068 34 Te 7.055998 6.104105 7.024069 9.365881 8.263181 35 Te 8.607716 9.436512 10.044891 6.055461 10.774905 36 Cd 10.978044 4.509955 11.836753 4.496891 13.071760 37 Te 9.471906 6.139155 10.264809 6.049974 11.355920 11 12 13 14 15 11 Te 0.000000 12 O 6.374668 0.000000 13 Te 5.235051 5.797717 0.000000 14 Te 5.267197 8.559037 5.153009 0.000000 15 H 4.925916 2.941154 3.626714 5.707950 0.000000 16 Te 5.025700 9.749810 7.420095 8.845468 8.870451 17 H 3.741904 2.751550 4.061324 6.224078 1.769218 18 Te 4.999212 11.355878 8.896134 7.306368 9.731502 19 H 4.815619 3.109853 6.372696 7.078293 3.100484 20 Cd 2.874194 9.047230 7.468711 5.506103 7.383612 21 H 5.823345 3.197605 6.112878 6.709304 2.542991 22 Cd 2.884949 6.839563 5.572618 7.487957 6.164444 23 H 7.972241 2.389135 8.015824 10.017174 4.701964 24 Te 8.861462 10.872428 5.138158 7.257843 8.698767 25 Te 7.315897 9.407244 5.150220 8.796866 8.233908 26 Te 7.366694 12.796536 8.916743 5.033645 10.212201 27 Te 8.931122 12.629417 7.422624 5.043739 9.799674 28 Cd 5.430267 6.453564 2.864276 7.303357 5.367457 29 Cd 7.394309 8.453045 2.866883 5.368452 6.066359 30 Cd 7.536419 10.204149 5.537714 2.873108 7.287191 31 Cd 5.529091 10.392223 7.426491 2.863225 7.824405 32 Cd 5.872298 8.879753 5.984300 8.984641 8.108526 33 Cd 5.907732 12.032131 9.057189 5.890116 9.877673 34 Te 5.194201 6.263119 5.232380 8.943918 6.235853 35 Te 5.230976 10.675302 8.966927 5.226025 8.651288 36 Cd 9.075340 11.656049 5.998674 5.866941 9.016858 37 Te 9.038511 10.181946 5.228924 5.187528 7.490027 16 17 18 19 20 16 Te 0.000000 17 H 7.558670 0.000000 18 Te 4.754082 8.714774 0.000000 19 H 9.287479 2.556817 9.611736 0.000000 20 Cd 5.687352 6.447545 2.962839 6.909687 0.000000 21 H 10.396095 3.097654 10.596852 1.756223 7.853309 22 Cd 2.954734 4.696266 5.637650 6.421730 4.903303 23 H 11.700487 4.674106 12.903366 3.555763 10.356740 24 Te 8.791596 9.089410 10.156334 11.379326 10.051744 25 Te 5.426319 7.751311 8.820305 10.257832 9.021396 26 Te 8.843674 10.120780 5.441833 10.993378 5.642705 27 Te 10.187122 10.303738 8.833610 11.793994 8.685531 28 Cd 5.625188 4.888649 8.569040 7.435591 7.796802 29 Cd 8.927586 6.823782 9.951800 8.926417 8.981465 30 Cd 10.073196 8.099012 9.007010 9.389650 7.891816 31 Cd 8.653485 7.837881 5.626718 8.327556 4.217520 32 Cd 2.881109 7.055166 7.132317 9.301817 7.481367 33 Cd 7.130355 9.314259 2.874388 10.004605 3.494072 34 Te 4.549145 4.992921 8.312755 7.170939 7.634128 35 Te 8.364827 8.175603 4.557399 8.133380 2.862443 36 Cd 9.958036 9.648085 9.961097 11.544562 9.679661 37 Te 11.184289 8.602601 11.178138 10.209901 10.079693 21 22 23 24 25 21 H 0.000000 22 Cd 7.566787 0.000000 23 H 3.504695 8.750587 0.000000 24 Te 11.090087 8.642043 13.122305 0.000000 25 Te 10.622189 5.616410 11.784320 4.719328 0.000000 26 Te 11.158362 9.054800 14.333895 8.830261 10.197241 27 Te 11.420689 10.114897 14.462439 5.428747 8.819099 28 Cd 7.746276 4.206003 8.833572 5.564350 2.972908 29 Cd 8.383255 7.810887 10.556163 2.976580 5.592441 30 Cd 8.764755 9.140929 11.870277 5.604418 8.634029 31 Cd 8.403008 7.896976 11.693396 8.967085 10.028014 32 Cd 10.119265 3.449167 11.102803 7.093421 2.865728 33 Cd 10.605649 7.480300 13.477282 9.939693 9.958423 34 Te 8.059318 2.855378 8.417777 8.269165 4.496433 35 Te 8.697128 7.663897 11.685536 11.170600 11.187314 36 Cd 11.065824 9.695982 13.685197 2.867733 7.106907 37 Te 9.333384 10.107893 11.960713 4.522739 8.299621 26 27 28 29 30 26 Te 0.000000 27 Te 4.771745 0.000000 28 Cd 9.972522 8.926051 0.000000 29 Cd 8.585064 5.620618 4.718811 0.000000 30 Cd 5.643269 2.968245 7.770930 4.175918 0.000000 31 Cd 2.970550 5.661377 8.941146 7.747268 4.847779 32 Cd 9.994963 9.976829 3.490609 7.380230 9.663694 33 Cd 2.863798 7.126166 9.563339 9.557686 7.449751 34 Te 11.186560 11.178926 2.888853 7.526744 10.065265 35 Te 4.551467 8.362350 9.971107 9.964520 7.632729 36 Cd 7.137574 2.870252 7.375413 3.507311 3.471264 37 Te 8.343353 4.567587 7.522157 2.882651 2.870342 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.647748 0.000000 33 Cd 3.492322 8.956144 0.000000 34 Te 10.039398 2.951010 10.030099 0.000000 35 Te 2.879861 10.058323 3.030791 10.265821 0.000000 36 Cd 7.442659 8.940792 8.937052 10.014444 10.051253 37 Te 7.602295 10.023416 10.034807 10.233492 10.265005 36 37 36 Cd 0.000000 37 Te 3.010303 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.136916 -0.035807 1.992427 2 16 0 0.783729 0.918473 4.561948 3 52 0 -0.257767 -0.017641 -1.612040 4 6 0 2.223561 -0.077795 5.301861 5 48 0 1.448639 2.231256 -2.276247 6 6 0 2.616826 0.488135 6.671146 7 48 0 0.736458 -2.687582 -2.211183 8 6 0 3.822473 -0.225331 7.248405 9 48 0 -3.154590 0.409173 -1.593407 10 8 0 4.064263 0.174917 8.555120 11 52 0 2.074011 2.391367 1.920223 12 8 0 4.534958 -1.064146 6.678329 13 52 0 1.271736 -2.774183 2.201648 14 52 0 -2.773417 0.406452 2.473319 15 1 0 1.902365 -1.122415 5.368196 16 52 0 4.313442 2.030987 -2.564500 17 1 0 3.060058 -0.027278 4.599722 18 52 0 0.619556 4.987013 -2.097153 19 1 0 2.863497 1.557069 6.596850 20 48 0 0.488931 4.524987 0.826524 21 1 0 1.791053 0.415124 7.390666 22 48 0 4.320664 1.504016 0.342854 23 1 0 4.884657 -0.250344 8.897204 24 52 0 -0.836308 -5.062248 -1.887555 25 52 0 3.526293 -3.335252 -2.394758 26 52 0 -4.413885 3.002231 -1.515213 27 52 0 -5.094000 -1.720556 -1.467497 28 48 0 3.566299 -2.631050 0.493267 29 48 0 -0.793338 -4.362675 1.005328 30 48 0 -4.120606 -1.860647 1.333102 31 48 0 -3.390391 2.931438 1.272549 32 48 0 4.812096 -0.782167 -2.192617 33 48 0 -2.168090 4.777119 -1.428517 34 52 0 5.867585 -0.886075 0.561218 35 52 0 -2.112663 5.501010 1.514034 36 48 0 -3.451804 -4.065709 -1.263064 37 52 0 -3.578988 -4.657273 1.685800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0111000 0.0109082 0.0078855 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3406.5186598804 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13261 LenP2D= 33024. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.43661226 A.U. after 15 cycles Convg = 0.7427D-08 -V/T = 2.2141 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13261 LenP2D= 33024. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.001409580 0.000035206 0.000605025 2 16 -0.000539773 -0.000098071 -0.001632163 3 52 -0.000590150 -0.000325803 -0.001188147 4 6 0.000050752 -0.001084105 0.000998178 5 48 0.000370570 0.000103806 0.001236817 6 6 0.000774208 -0.000416063 -0.000994642 7 48 0.000564216 -0.000701826 0.001643449 8 6 -0.002029300 -0.000883256 0.000369411 9 48 0.000721007 0.000900572 0.002636098 10 8 0.002050510 0.000911235 -0.000689011 11 52 -0.000446227 0.000761826 -0.001791495 12 8 0.001013533 0.000760159 0.000477915 13 52 -0.000059399 -0.000192863 -0.002321306 14 52 -0.000626746 0.000186945 -0.003281265 15 1 0.000882868 -0.000310768 0.000487220 16 52 0.000288261 -0.000568539 0.000174310 17 1 -0.000301662 0.000434072 0.000204745 18 52 0.000253574 0.000371027 0.000192828 19 1 -0.000904065 0.000176184 0.000236264 20 48 -0.000075913 0.000059939 0.001296516 21 1 0.000591834 0.000456629 0.000410963 22 48 0.000134667 -0.001763347 0.001146340 23 1 -0.001156481 -0.000480748 -0.000832512 24 52 -0.000118540 0.000598283 0.000206399 25 52 -0.000601418 0.000204154 0.000394319 26 52 -0.000376347 0.000080124 0.000247974 27 52 0.000178925 -0.000483627 -0.000054924 28 48 -0.000864347 -0.000641965 0.001662467 29 48 0.000855214 0.000123083 0.001551813 30 48 0.001833219 -0.000206765 0.000955780 31 48 -0.000073701 0.001045165 0.001362054 32 48 -0.000011969 -0.000576986 0.002393215 33 48 -0.000403878 0.000148980 -0.001443440 34 52 0.000285482 0.001981530 -0.004541635 35 52 0.000305746 -0.000625951 -0.000374262 36 48 0.000218155 0.000042361 -0.000979687 37 52 -0.000783241 -0.000020597 -0.000765613 ------------------------------------------------------------------- Cartesian Forces: Max 0.004541635 RMS 0.001045433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002597659 RMS 0.000612603 Search for a local minimum. Step number 17 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -2.73D-03 DEPred=-2.53D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 4.72D-01 DXNew= 1.8950D+00 1.4175D+00 Trust test= 1.08D+00 RLast= 4.72D-01 DXMaxT set to 1.42D+00 ITU= 1 0 -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00231 0.00237 0.00304 0.00558 0.00640 Eigenvalues --- 0.00919 0.01068 0.01119 0.01165 0.01436 Eigenvalues --- 0.01458 0.01750 0.02121 0.02257 0.02286 Eigenvalues --- 0.02360 0.02421 0.02577 0.02623 0.02739 Eigenvalues --- 0.03247 0.03315 0.03397 0.03714 0.04351 Eigenvalues --- 0.04665 0.04831 0.05053 0.05118 0.05171 Eigenvalues --- 0.05458 0.05555 0.05721 0.05908 0.06015 Eigenvalues --- 0.06321 0.06433 0.06567 0.06618 0.06671 Eigenvalues --- 0.06745 0.06797 0.06903 0.06985 0.07058 Eigenvalues --- 0.07091 0.07164 0.07334 0.07391 0.07561 Eigenvalues --- 0.07579 0.07688 0.07736 0.07867 0.07879 Eigenvalues --- 0.07962 0.08137 0.08176 0.08222 0.08362 Eigenvalues --- 0.08423 0.08454 0.08587 0.08942 0.09313 Eigenvalues --- 0.09445 0.09737 0.09960 0.10306 0.10397 Eigenvalues --- 0.10628 0.11104 0.11182 0.11534 0.12077 Eigenvalues --- 0.12449 0.12997 0.13403 0.13572 0.13742 Eigenvalues --- 0.13822 0.14672 0.15300 0.16192 0.16491 Eigenvalues --- 0.16810 0.17216 0.17421 0.18710 0.18744 Eigenvalues --- 0.22002 0.22208 0.22673 0.25048 0.25552 Eigenvalues --- 0.26262 0.28437 0.30079 0.36696 0.37235 Eigenvalues --- 0.37269 0.37311 0.47654 0.54683 0.82665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-6.31749146D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.44914 -0.44914 Iteration 1 RMS(Cart)= 0.09837402 RMS(Int)= 0.00365707 Iteration 2 RMS(Cart)= 0.00689799 RMS(Int)= 0.00145232 Iteration 3 RMS(Cart)= 0.00001883 RMS(Int)= 0.00145231 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145231 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.32201 0.00109 -0.00233 0.02238 0.02006 5.34206 R2 6.85225 0.00197 0.01013 0.06059 0.06986 6.92211 R3 5.86994 -0.00025 -0.00938 0.00493 -0.00496 5.86498 R4 5.61547 -0.00031 0.00044 0.01360 0.01340 5.62887 R5 5.63661 -0.00092 -0.01254 -0.01902 -0.03164 5.60497 R6 3.59204 -0.00078 -0.00468 -0.01256 -0.01723 3.57481 R7 5.48038 0.00006 -0.01234 -0.02011 -0.03209 5.44828 R8 5.50168 -0.00025 -0.01824 -0.03858 -0.05647 5.44521 R9 5.53341 -0.00088 -0.02572 -0.06316 -0.08764 5.44578 R10 2.89682 0.00100 0.00221 0.00535 0.00757 2.90438 R11 2.06905 -0.00085 0.00366 0.00075 0.00441 2.07346 R12 2.06602 0.00015 0.00123 0.00086 0.00209 2.06811 R13 5.45418 -0.00047 -0.00596 -0.01237 -0.01839 5.43579 R14 5.44872 -0.00038 -0.00512 -0.00797 -0.01356 5.43516 R15 2.86332 0.00059 -0.00543 -0.00222 -0.00765 2.85568 R16 2.07783 -0.00091 0.00402 0.00129 0.00530 2.08313 R17 2.07435 -0.00085 0.00207 -0.00197 0.00010 2.07445 R18 5.41708 -0.00015 -0.00379 -0.00090 -0.00502 5.41206 R19 5.42334 -0.00024 -0.00199 0.00137 -0.00069 5.42265 R20 2.62268 0.00150 -0.00909 -0.00487 -0.01396 2.60872 R21 2.34222 0.00084 -0.00252 -0.00120 -0.00371 2.33850 R22 5.44946 -0.00047 -0.00456 -0.00847 -0.01246 5.43699 R23 5.44848 -0.00064 -0.00738 -0.01626 -0.02303 5.42545 R24 1.86204 -0.00012 0.00310 0.00349 0.00659 1.86863 R25 5.43144 0.00043 -0.00534 0.00055 -0.00500 5.42644 R26 5.45176 -0.00018 0.00458 0.00799 0.01296 5.46473 R27 5.41270 0.00026 -0.00959 -0.01488 -0.02406 5.38863 R28 5.41762 0.00040 -0.00770 -0.00811 -0.01614 5.40148 R29 5.42939 -0.00034 -0.00109 -0.00355 -0.00440 5.42498 R30 5.41071 0.00006 -0.01054 -0.01548 -0.02579 5.38492 R31 5.58364 0.00180 -0.00525 0.02441 0.01977 5.60341 R32 5.44451 -0.00009 0.00785 0.01107 0.01743 5.46194 R33 5.59895 -0.00039 0.00597 0.01196 0.01790 5.61685 R34 5.43181 0.00016 0.00469 0.00712 0.01013 5.44193 R35 5.40923 0.00016 0.00273 -0.00014 0.00347 5.41270 R36 5.39588 0.00169 -0.01203 0.00697 -0.00376 5.39212 R37 5.62492 -0.00006 0.00497 0.01463 0.01962 5.64454 R38 5.41923 0.00005 0.00089 0.00091 0.00010 5.41933 R39 5.61798 0.00181 -0.00374 0.02970 0.02669 5.64467 R40 5.41544 -0.00013 0.00127 -0.00159 -0.00177 5.41367 R41 5.61353 0.00007 0.00475 0.01597 0.02119 5.63471 R42 5.41179 0.00016 0.00309 0.00444 0.00605 5.41784 R43 5.60917 0.00034 0.00372 0.01614 0.02050 5.62967 R44 5.42399 0.00013 0.00609 0.01177 0.01630 5.44029 R45 5.45914 0.00159 -0.00365 0.01723 0.01449 5.47363 R46 5.44742 0.00037 0.00532 0.00810 0.01416 5.46158 R47 5.42416 0.00043 -0.00395 -0.00359 -0.00614 5.41802 R48 5.44215 0.00029 0.00486 0.00715 0.01309 5.45524 A1 2.76589 -0.00040 -0.00403 -0.00699 -0.01076 2.75512 A2 1.17365 -0.00034 -0.00610 -0.00462 -0.01100 1.16266 A3 1.73180 0.00040 0.00169 0.00379 0.00501 1.73681 A4 1.59755 -0.00018 -0.00466 -0.01208 -0.01700 1.58055 A5 1.61166 -0.00004 0.00240 -0.00256 0.00039 1.61205 A6 1.68723 -0.00009 0.00122 -0.00140 -0.00006 1.68717 A7 1.62414 0.00019 0.00492 0.01515 0.02033 1.64446 A8 2.07550 0.00010 -0.00144 -0.00545 -0.00758 2.06792 A9 2.09020 -0.00029 -0.00250 -0.00402 -0.00650 2.08370 A10 2.09197 0.00017 0.00195 0.00670 0.00873 2.10071 A11 1.93000 -0.00169 -0.00464 -0.00838 -0.01302 1.91697 A12 1.73910 0.00012 0.00689 0.02878 0.03560 1.77470 A13 1.73433 0.00030 0.01008 0.03702 0.04768 1.78201 A14 1.67306 0.00034 0.01262 0.05142 0.06496 1.73802 A15 2.05227 0.00009 -0.00437 -0.01639 -0.02437 2.02790 A16 2.06068 -0.00015 -0.00312 -0.01573 -0.02314 2.03754 A17 2.06329 -0.00031 -0.00582 -0.02474 -0.03555 2.02774 A18 1.92680 0.00053 0.00176 0.00517 0.00698 1.93378 A19 1.87699 -0.00064 0.00628 0.00293 0.00926 1.88624 A20 1.88110 -0.00002 0.00678 0.01115 0.01796 1.89906 A21 1.95344 0.00045 -0.00743 -0.00574 -0.01332 1.94012 A22 1.93941 -0.00001 -0.00548 -0.00524 -0.01092 1.92848 A23 1.88331 -0.00037 -0.00088 -0.00764 -0.00893 1.87437 A24 2.15687 0.00008 0.00031 -0.00036 -0.00120 2.15567 A25 2.16244 0.00004 -0.00024 -0.00465 -0.00672 2.15572 A26 1.93685 -0.00019 -0.00425 -0.01008 -0.01557 1.92127 A27 1.95045 0.00075 -0.00352 0.00198 -0.00154 1.94892 A28 1.93489 -0.00028 -0.00018 -0.00244 -0.00261 1.93228 A29 1.94761 -0.00026 0.00169 -0.00070 0.00100 1.94860 A30 1.88073 -0.00002 0.00189 0.00555 0.00743 1.88817 A31 1.89393 -0.00027 0.00069 0.00013 0.00082 1.89475 A32 1.85221 0.00006 -0.00038 -0.00459 -0.00498 1.84723 A33 2.15209 0.00017 0.00085 -0.00144 -0.00405 2.14803 A34 2.15567 0.00007 -0.00090 -0.00442 -0.00776 2.14791 A35 1.93223 -0.00038 -0.00706 -0.02092 -0.03013 1.90211 A36 1.94071 0.00008 -0.00442 -0.00413 -0.00866 1.93205 A37 2.21535 -0.00014 0.00548 0.00664 0.01201 2.22736 A38 2.12713 0.00006 -0.00100 -0.00250 -0.00361 2.12352 A39 2.16912 0.00007 0.00112 -0.00150 -0.00732 2.16180 A40 2.16285 0.00028 0.00312 0.00624 0.00178 2.16463 A41 1.94903 -0.00041 -0.00512 -0.01505 -0.02642 1.92261 A42 1.92565 0.00171 -0.00856 0.00544 -0.00312 1.92254 A43 1.81830 -0.00004 -0.00351 -0.01075 -0.01557 1.80273 A44 1.83176 0.00010 -0.00471 -0.01407 -0.01941 1.81234 A45 2.03727 -0.00049 -0.00807 -0.02269 -0.03119 2.00608 A46 1.79045 0.00024 -0.00618 -0.01871 -0.02549 1.76496 A47 1.77842 -0.00015 -0.00660 -0.01900 -0.02662 1.75180 A48 1.93461 -0.00078 -0.00879 -0.02764 -0.03795 1.89666 A49 1.85098 -0.00022 -0.00906 -0.03174 -0.04263 1.80835 A50 1.84771 0.00004 -0.00675 -0.02676 -0.03565 1.81207 A51 2.01350 -0.00127 -0.00940 -0.03843 -0.05123 1.96228 A52 1.48723 0.00003 0.00368 0.00893 0.01279 1.50002 A53 1.79944 -0.00076 0.00374 0.00885 0.01249 1.81192 A54 1.26446 0.00063 -0.00420 0.00926 0.00525 1.26971 A55 1.49566 0.00006 0.00396 0.01203 0.01632 1.51197 A56 1.79622 -0.00001 0.00352 0.00443 0.00691 1.80313 A57 1.28316 -0.00034 -0.00287 -0.02723 -0.03170 1.25146 A58 2.05662 0.00039 0.00540 0.02089 0.02580 2.08243 A59 2.29555 0.00006 -0.00635 -0.01955 -0.02896 2.26660 A60 1.79662 -0.00019 0.01018 0.02040 0.03191 1.82853 A61 2.07285 0.00014 0.00721 0.01894 0.02546 2.09832 A62 2.26210 -0.00137 -0.00231 -0.02494 -0.03127 2.23083 A63 1.79862 0.00146 0.00140 0.04097 0.04402 1.84264 A64 1.47777 -0.00022 0.00394 0.01375 0.01814 1.49591 A65 1.81019 -0.00032 0.00345 0.00361 0.00663 1.81682 A66 1.28685 -0.00019 -0.00131 -0.01890 -0.02119 1.26566 A67 1.46810 0.00015 0.00388 0.01358 0.01764 1.48574 A68 1.80349 -0.00079 0.00465 0.00986 0.01495 1.81844 A69 1.28117 0.00025 -0.00621 0.00615 0.00091 1.28208 A70 1.42383 0.00019 0.00816 0.03250 0.04122 1.46504 A71 1.78817 0.00008 0.00447 0.00742 0.01275 1.80092 A72 1.28301 -0.00031 -0.00375 -0.02935 -0.03345 1.24956 A73 1.42577 -0.00014 0.00699 0.02957 0.03721 1.46297 A74 1.79444 -0.00025 0.00413 0.00548 0.01041 1.80485 A75 1.27302 0.00006 -0.00137 -0.01942 -0.02112 1.25190 A76 2.16132 0.00010 0.00905 0.02209 0.03011 2.19143 A77 2.28407 -0.00185 -0.00329 -0.02880 -0.03735 2.24673 A78 1.74838 0.00188 0.00262 0.04105 0.04439 1.79277 A79 2.14859 0.00079 0.00737 0.02794 0.03466 2.18326 A80 2.28392 -0.00070 -0.00843 -0.02857 -0.03970 2.24422 A81 1.76344 0.00009 0.00812 0.01954 0.02865 1.79209 A82 2.08400 0.00104 0.01038 0.04101 0.04997 2.13397 A83 2.25437 -0.00045 -0.00536 -0.01773 -0.02779 2.22658 A84 1.79651 -0.00028 0.00775 0.01700 0.02546 1.82196 A85 2.08155 0.00071 0.00950 0.03836 0.04636 2.12791 A86 2.28641 -0.00012 -0.00498 -0.01322 -0.02392 2.26249 A87 1.78267 -0.00030 0.01026 0.01776 0.02809 1.81076 A88 2.47048 0.00144 -0.01409 -0.01667 -0.03245 2.43803 A89 2.49601 -0.00038 -0.01185 -0.03518 -0.04842 2.44759 A90 1.64310 -0.00003 -0.00650 -0.03857 -0.04660 1.59650 A91 1.64975 -0.00041 -0.01439 -0.03295 -0.04821 1.60153 A92 2.48199 0.00006 -0.01293 -0.03494 -0.04941 2.43258 A93 1.62459 0.00002 -0.00925 -0.02373 -0.03437 1.59022 D1 -2.00660 0.00049 -0.04209 0.18650 0.14444 -1.86216 D2 -1.66614 0.00052 -0.04054 0.18213 0.14202 -1.52412 D3 0.38616 0.00049 -0.04253 0.17491 0.13218 0.51834 D4 2.49093 0.00067 -0.04127 0.17976 0.13824 2.62917 D5 0.30770 0.00002 0.00147 -0.00508 -0.00329 0.30440 D6 2.40684 0.00023 0.00155 -0.00316 -0.00196 2.40488 D7 -1.78348 0.00006 0.00036 -0.00806 -0.00755 -1.79104 D8 -0.00560 0.00004 0.00083 -0.00042 0.00042 -0.00518 D9 2.09355 0.00026 0.00091 0.00149 0.00175 2.09530 D10 -2.09678 0.00008 -0.00028 -0.00341 -0.00385 -2.10062 D11 -2.09082 -0.00005 0.00178 0.00566 0.00804 -2.08278 D12 0.00832 0.00017 0.00186 0.00757 0.00937 0.01770 D13 2.10119 -0.00001 0.00067 0.00267 0.00378 2.10496 D14 2.08841 -0.00024 -0.00114 -0.00349 -0.00438 2.08403 D15 -2.09563 -0.00002 -0.00106 -0.00158 -0.00304 -2.09867 D16 -0.00277 -0.00020 -0.00225 -0.00648 -0.00864 -0.01141 D17 -1.93331 -0.00029 -0.00441 -0.01771 -0.02195 -1.95526 D18 2.19957 0.00024 0.00895 0.02007 0.02886 2.22843 D19 1.08534 -0.00043 -0.00621 -0.01836 -0.02445 1.06089 D20 -1.06496 0.00011 0.00715 0.01942 0.02636 -1.03861 D21 2.81219 -0.00054 -0.00364 -0.02212 -0.02527 2.78693 D22 0.66189 -0.00001 0.00972 0.01566 0.02554 0.68743 D23 -0.57041 -0.00059 -0.01308 -0.03403 -0.04750 -0.61790 D24 -2.72071 -0.00006 0.00028 0.00375 0.00331 -2.71740 D25 -1.89659 -0.00004 -0.00597 -0.01703 -0.02273 -1.91932 D26 2.38275 0.00078 0.00814 0.02557 0.03382 2.41657 D27 0.99077 -0.00030 -0.00878 -0.02483 -0.03332 0.95745 D28 -1.01308 0.00052 0.00533 0.01776 0.02324 -0.98984 D29 -0.69187 -0.00021 -0.01199 -0.02009 -0.03238 -0.72425 D30 -2.69571 0.00060 0.00212 0.02250 0.02418 -2.67154 D31 2.69098 -0.00010 -0.00196 -0.00666 -0.00775 2.68323 D32 0.68713 0.00072 0.01214 0.03594 0.04881 0.73594 D33 -2.43355 -0.00115 -0.01324 -0.04134 -0.05393 -2.48747 D34 1.70220 0.00042 0.00673 0.03430 0.04035 1.74255 D35 1.07525 -0.00074 -0.00915 -0.03478 -0.04346 1.03178 D36 -1.07219 0.00083 0.01081 0.04086 0.05081 -1.02138 D37 2.72378 -0.00071 -0.00375 -0.02938 -0.03205 2.69173 D38 0.57634 0.00086 0.01621 0.04626 0.06222 0.63857 D39 -0.66111 -0.00077 -0.01372 -0.04311 -0.05703 -0.71814 D40 -2.80855 0.00080 0.00624 0.03253 0.03725 -2.77130 D41 3.09386 -0.00011 -0.00808 -0.02672 -0.03476 3.05910 D42 -1.05362 0.00036 -0.01213 -0.02874 -0.04091 -1.09453 D43 0.97276 -0.00041 -0.00669 -0.03048 -0.03717 0.93559 D44 1.44659 -0.00013 -0.01178 -0.03616 -0.04847 1.39812 D45 -1.42475 0.00025 0.01156 0.03944 0.05107 -1.37368 D46 -0.40289 -0.00058 -0.02632 -0.09133 -0.11699 -0.51989 D47 3.00895 -0.00021 -0.00298 -0.01573 -0.01745 2.99150 D48 -3.05632 0.00030 0.00610 0.03617 0.04099 -3.01533 D49 0.35552 0.00067 0.02944 0.11177 0.14054 0.49606 D50 1.39274 -0.00037 -0.01641 -0.05719 -0.07389 1.31885 D51 -1.40812 0.00019 0.01523 0.04933 0.06498 -1.34314 D52 -3.03819 -0.00002 -0.00372 -0.00681 -0.01243 -3.05061 D53 0.44414 0.00054 0.02793 0.09971 0.12645 0.57058 D54 -0.38550 -0.00086 -0.03553 -0.13194 -0.16601 -0.55151 D55 3.09682 -0.00030 -0.00389 -0.02541 -0.02713 3.06969 D56 1.53135 -0.00052 -0.02262 -0.08933 -0.11206 1.41928 D57 -1.53340 0.00059 0.02278 0.09287 0.11645 -1.41694 D58 -0.28754 -0.00083 -0.03715 -0.14851 -0.18444 -0.47198 D59 2.93090 0.00028 0.00825 0.03369 0.04408 2.97498 D60 -2.93785 -0.00005 -0.00488 -0.02257 -0.02962 -2.96747 D61 0.28059 0.00106 0.04052 0.15963 0.19890 0.47949 D62 -3.07546 -0.00027 -0.00392 -0.01601 -0.01993 -3.09539 D63 -0.97704 0.00002 -0.00401 -0.00930 -0.01331 -0.99035 D64 1.08353 -0.00027 -0.00352 -0.01709 -0.02060 1.06293 D65 1.11757 -0.00012 -0.00818 -0.01943 -0.02749 1.09008 D66 -3.06720 0.00017 -0.00827 -0.01272 -0.02088 -3.08808 D67 -1.00663 -0.00012 -0.00777 -0.02051 -0.02816 -1.03479 D68 -0.98928 0.00004 0.00221 -0.00205 0.00004 -0.98924 D69 1.10914 0.00033 0.00211 0.00466 0.00665 1.11579 D70 -3.11347 0.00005 0.00261 -0.00313 -0.00064 -3.11411 D71 -1.18025 0.00006 0.01347 0.04972 0.06357 -1.11668 D72 0.05402 0.00086 0.00946 0.06032 0.07056 0.12459 D73 1.72174 -0.00024 -0.00685 -0.01676 -0.02344 1.69830 D74 2.95601 0.00055 -0.01086 -0.00616 -0.01645 2.93956 D75 1.15938 -0.00037 -0.01388 -0.04519 -0.05925 1.10013 D76 -0.09713 -0.00003 -0.01139 -0.01945 -0.02970 -0.12684 D77 -1.74171 -0.00007 0.00645 0.02085 0.02687 -1.71484 D78 -2.99821 0.00027 0.00894 0.04659 0.05641 -2.94180 D79 -3.00753 -0.00018 -0.00288 0.00558 0.00266 -3.00486 D80 0.13297 0.00030 0.00448 0.02375 0.02826 0.16124 D81 1.14582 -0.00029 -0.00172 0.00365 0.00189 1.14771 D82 -1.99687 0.00020 0.00563 0.02182 0.02749 -1.96937 D83 -0.85268 -0.00021 -0.00259 0.00611 0.00347 -0.84920 D84 2.28783 0.00028 0.00476 0.02427 0.02907 2.31690 D85 -1.12392 0.00041 0.01730 0.05823 0.07593 -1.04799 D86 0.12916 0.00020 0.01643 0.04179 0.05791 0.18707 D87 1.71520 -0.00002 -0.01009 -0.03397 -0.04289 1.67231 D88 2.96828 -0.00023 -0.01096 -0.05040 -0.06091 2.90737 D89 1.12721 -0.00030 -0.01854 -0.06641 -0.08478 1.04243 D90 -0.11840 -0.00075 -0.01226 -0.07485 -0.08813 -0.20654 D91 -1.71117 0.00011 0.00864 0.02540 0.03326 -1.67791 D92 -2.95679 -0.00034 0.01491 0.01697 0.02991 -2.92688 D93 -3.07547 -0.00081 0.03473 -0.03635 -0.00176 -3.07723 D94 0.06715 -0.00127 0.02773 -0.05346 -0.02559 0.04155 D95 -1.25240 0.00058 0.02610 0.10090 0.12653 -1.12586 D96 -0.01424 0.00029 0.02339 0.07761 0.10055 0.08631 D97 1.82059 -0.00038 -0.01453 -0.06099 -0.07351 1.74708 D98 3.05875 -0.00067 -0.01724 -0.08428 -0.09949 2.95926 D99 1.26824 -0.00048 -0.02441 -0.09808 -0.12316 1.14508 D100 0.04149 -0.00056 -0.02400 -0.08504 -0.10964 -0.06815 D101 -1.80503 0.00049 0.01602 0.06347 0.07770 -1.72733 D102 -3.03179 0.00042 0.01642 0.07652 0.09122 -2.94056 D103 -1.63837 -0.00014 -0.00040 -0.00629 -0.00780 -1.64617 D104 0.86946 0.00038 0.02299 0.04968 0.07074 0.94020 D105 0.37160 -0.00030 -0.01304 -0.04259 -0.05620 0.31540 D106 2.87942 0.00022 0.01035 0.01337 0.02234 2.90176 D107 1.61396 -0.00015 0.00039 0.01434 0.01564 1.62960 D108 -0.86557 -0.00117 -0.01286 -0.07188 -0.08322 -0.94880 D109 -0.38849 0.00009 0.01249 0.04910 0.06220 -0.32629 D110 -2.86802 -0.00092 -0.00076 -0.03712 -0.03667 -2.90469 D111 -1.59970 0.00025 -0.00443 -0.02262 -0.02835 -1.62805 D112 1.00874 0.00118 0.01899 0.08640 0.10258 1.11132 D113 0.28735 -0.00009 -0.01832 -0.06286 -0.08148 0.20588 D114 2.89579 0.00084 0.00509 0.04615 0.04945 2.94524 D115 1.60747 0.00021 0.00350 0.01272 0.01797 1.62544 D116 -1.01083 -0.00039 -0.01845 -0.04770 -0.06289 -1.07372 D117 -0.28745 0.00029 0.01702 0.05245 0.06986 -0.21759 D118 -2.90575 -0.00031 -0.00493 -0.00797 -0.01100 -2.91675 D119 -1.61750 0.00024 -0.00075 -0.00476 -0.00770 -1.62520 D120 0.86479 0.00082 0.02720 0.08469 0.10949 0.97428 D121 0.42147 -0.00058 -0.02136 -0.08106 -0.10127 0.32021 D122 2.90376 0.00000 0.00660 0.00839 0.01592 2.91968 D123 1.63611 -0.00039 0.00052 0.00350 0.00589 1.64200 D124 -0.87297 -0.00097 -0.03410 -0.09864 -0.13060 -1.00357 D125 -0.40470 0.00057 0.02234 0.08247 0.10361 -0.30109 D126 -2.91378 -0.00002 -0.01228 -0.01967 -0.03288 -2.94666 D127 -0.38756 0.00007 -0.00769 -0.03072 -0.04019 -0.42775 D128 2.24633 -0.00003 0.00041 0.01407 0.01432 2.26065 D129 -2.22660 0.00099 -0.01112 -0.03538 -0.04812 -2.27473 D130 0.40728 0.00090 -0.00302 0.00940 0.00639 0.41367 D131 0.41613 -0.00094 0.00227 -0.06626 -0.06362 0.35251 D132 1.82270 -0.00045 0.00375 -0.05706 -0.05261 1.77009 D133 0.40810 0.00031 0.00781 0.02157 0.03113 0.43924 D134 -2.26124 -0.00010 -0.00391 -0.00610 -0.00942 -2.27065 D135 2.23781 0.00034 0.01070 0.02657 0.03773 2.27555 D136 -0.43153 -0.00007 -0.00103 -0.00110 -0.00282 -0.43434 D137 -0.36754 -0.00059 0.00626 -0.05347 -0.04667 -0.41422 D138 -1.78963 -0.00056 0.00395 -0.05745 -0.05304 -1.84267 D139 -0.94352 -0.00015 -0.02790 -0.06694 -0.09249 -1.03601 D140 1.63083 0.00046 -0.00731 -0.01438 -0.02060 1.61023 D141 0.91631 0.00260 0.01401 0.10456 0.11683 1.03314 D142 -1.63911 0.00191 0.00024 0.03050 0.03006 -1.60905 D143 -0.43504 -0.00042 -0.01203 -0.03494 -0.04897 -0.48401 D144 2.31126 -0.00025 -0.00032 -0.00315 -0.00382 2.30744 D145 -2.28474 -0.00019 -0.01462 -0.03763 -0.05354 -2.33828 D146 0.46155 -0.00002 -0.00291 -0.00584 -0.00839 0.45317 D147 0.35430 0.00057 -0.00870 0.02889 0.01984 0.37414 D148 1.75342 0.00038 -0.00598 0.03692 0.03086 1.78428 D149 0.43724 -0.00002 0.01389 0.04852 0.06485 0.50208 D150 -2.30319 0.00014 -0.00126 -0.01614 -0.01789 -2.32108 D151 2.28413 -0.00095 0.01872 0.05320 0.07457 2.35870 D152 -0.45630 -0.00080 0.00357 -0.01146 -0.00816 -0.46446 D153 -0.38444 0.00089 -0.00104 0.07298 0.07154 -0.31290 D154 -1.77369 0.00038 -0.00187 0.05985 0.05727 -1.71642 D155 -0.37145 -0.00027 -0.01436 -0.05194 -0.06972 -0.44117 D156 2.29624 0.00011 0.00577 0.01168 0.01724 2.31348 D157 -2.21687 -0.00036 -0.01723 -0.05549 -0.07583 -2.29271 D158 0.45082 0.00002 0.00290 0.00813 0.01112 0.46194 D159 0.42009 0.00048 -0.01219 0.02548 0.01347 0.43356 D160 1.76725 0.00057 -0.00601 0.04944 0.04369 1.81094 D161 0.34928 0.00039 0.01379 0.05105 0.06772 0.41699 D162 -2.28333 0.00014 -0.00234 -0.00312 -0.00543 -2.28876 D163 2.20312 0.00016 0.01603 0.05092 0.06992 2.27304 D164 -0.42949 -0.00009 -0.00010 -0.00325 -0.00322 -0.43271 D165 -0.43625 -0.00040 0.01274 -0.00728 0.00502 -0.43124 D166 -1.78027 -0.00036 0.00706 -0.03157 -0.02528 -1.80555 D167 -1.02143 -0.00242 -0.01925 -0.11862 -0.13553 -1.15696 D168 1.67686 -0.00181 0.00239 -0.02737 -0.02480 1.65207 D169 1.03150 0.00059 0.02617 0.07325 0.09690 1.12841 D170 -1.66947 -0.00013 0.00664 0.01707 0.02356 -1.64591 D171 -0.91184 -0.00097 -0.03113 -0.09814 -0.12799 -1.03983 D172 1.65033 -0.00005 -0.00477 -0.01004 -0.01578 1.63454 D173 0.93367 0.00043 0.03570 0.10282 0.13704 1.07071 D174 -1.65224 -0.00036 0.00440 0.00532 0.01027 -1.64197 Item Value Threshold Converged? Maximum Force 0.002598 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.578751 0.001800 NO RMS Displacement 0.099732 0.001200 NO Predicted change in Energy=-2.578544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.685588 -0.069895 -1.104111 2 16 0 -4.328238 -0.473117 -3.879190 3 52 0 -3.812808 0.012977 2.452451 4 6 0 -4.203184 1.196581 -4.759545 5 48 0 -0.932127 -0.042698 2.348111 6 6 0 -3.891428 1.004489 -6.252219 7 48 0 -5.006657 2.491390 3.309848 8 6 0 -3.723625 2.328031 -6.961924 9 48 0 -5.125679 -2.399480 3.324856 10 8 0 -3.618871 2.140614 -8.325603 11 52 0 -1.704707 -0.132385 -1.966009 12 8 0 -3.654267 3.454194 -6.453682 13 52 0 -6.128184 2.535378 -1.167012 14 52 0 -6.195071 -2.614845 -0.899223 15 1 0 -5.152827 1.727781 -4.618423 16 52 0 0.682763 2.276863 1.813335 17 1 0 -3.420857 1.791532 -4.278197 18 52 0 0.594279 -2.436361 1.886833 19 1 0 -2.964482 0.422892 -6.385191 20 48 0 -0.723768 -2.554005 -0.774660 21 1 0 -4.679145 0.433031 -6.760148 22 48 0 -0.611941 2.303220 -0.854144 23 1 0 -3.450322 3.004497 -8.776265 24 52 0 -7.822168 2.807421 3.728381 25 52 0 -3.851003 5.059282 2.757893 26 52 0 -4.007682 -5.032980 3.020470 27 52 0 -7.928314 -2.577381 3.921825 28 48 0 -4.142150 4.289558 -0.113537 29 48 0 -8.105276 2.077513 0.845841 30 48 0 -8.254584 -2.026746 1.012297 31 48 0 -4.275641 -4.465948 0.105410 32 48 0 -1.218101 4.454169 1.804632 33 48 0 -1.396697 -4.515856 1.955100 34 52 0 -1.554402 4.971225 -1.222010 35 52 0 -1.713780 -5.233797 -0.981249 36 48 0 -8.849888 0.132563 3.613874 37 52 0 -10.194581 0.081293 0.899186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.826898 0.000000 3 Te 3.663025 6.371157 0.000000 4 C 3.898573 1.891707 7.318894 0.000000 5 Cd 5.099711 7.106202 2.883108 7.921768 0.000000 6 C 5.318647 2.829379 8.761311 1.536934 9.155312 7 Cd 5.113345 7.805820 2.881481 8.212016 4.893703 8 C 6.402296 4.208946 9.695251 2.522028 10.004477 9 Cd 5.023584 7.499671 2.881781 8.896077 4.908597 10 O 7.627200 5.206282 10.987762 3.734887 11.221124 11 Te 3.103615 3.264854 4.897756 3.976479 4.383669 12 O 6.488508 4.744051 9.549154 2.875453 9.854434 13 Te 2.978672 4.432466 4.982368 4.290023 6.782447 14 Te 2.966023 4.117313 4.879995 5.778985 6.697738 15 H 3.974964 2.463811 7.398207 1.097229 8.335556 16 Te 6.545071 8.067055 5.073836 8.260887 2.876495 17 H 3.890922 2.472081 6.972697 1.094395 7.312054 18 Te 6.513287 7.831508 5.073618 8.965950 2.876163 19 H 5.576276 2.990435 8.887722 2.185338 8.978742 20 Cd 4.687789 5.192341 5.152263 6.484793 4.012702 21 H 5.678356 3.040420 9.262774 2.193618 9.860368 22 Cd 4.721097 5.538033 5.140461 5.419764 3.982498 23 H 8.357016 6.070080 11.626034 4.468713 11.805865 24 Te 6.439725 8.991364 5.050929 9.366790 7.582941 25 Te 6.474571 8.653674 5.055685 8.459100 5.892195 26 Te 6.488756 8.276499 5.081565 9.968666 5.900341 27 Te 6.485584 8.845582 5.080000 10.172787 7.605776 28 Cd 4.503486 6.074360 4.998191 5.581722 5.927260 29 Cd 4.484188 6.564880 5.026807 6.886416 7.629297 30 Cd 4.587612 6.461935 5.095476 7.753570 7.703195 31 Cd 4.577803 5.641144 5.077754 7.465740 5.981131 32 Cd 6.399328 8.139836 5.184242 7.912713 4.538608 33 Cd 6.319981 7.679624 5.157061 9.251745 4.514358 34 Te 5.935581 6.663005 6.571628 5.811897 6.186471 35 Te 5.959247 6.156097 6.612477 7.862723 6.216359 36 Cd 6.296170 8.772581 5.170626 9.635255 8.020212 37 Te 5.863877 7.586450 6.568433 8.316366 9.375916 6 7 8 9 10 6 C 0.000000 7 Cd 9.741033 0.000000 8 C 1.511159 10.352881 0.000000 9 Cd 10.238688 4.892340 11.407583 0.000000 10 O 2.379914 11.723169 1.380478 12.594288 0.000000 11 Te 4.944272 6.754386 5.923583 6.695970 7.019614 12 O 2.469391 9.903659 1.237483 11.491317 2.287102 13 Te 5.762467 4.615413 6.277412 6.747941 7.595914 14 Te 6.860095 6.723261 8.203438 4.362663 9.187072 15 H 2.187137 7.966300 2.809789 8.951575 4.033192 16 Te 9.359238 5.886856 9.819575 7.608605 11.014567 17 H 2.176612 7.783507 2.753523 8.847452 4.067255 18 Te 9.909853 7.594615 10.938200 5.898067 11.957975 19 H 1.102346 10.121410 2.130369 10.340288 2.672825 20 Cd 7.259518 7.777040 8.433009 6.017203 9.350818 21 H 1.097750 10.283430 2.131844 10.484742 2.547679 22 Cd 6.448330 6.057043 6.854791 7.742949 8.055481 23 H 3.250449 12.196703 1.955540 13.358402 0.988838 24 Te 10.877208 2.863939 11.459079 5.877559 12.783226 25 Te 9.880542 2.869541 10.097069 7.588108 11.463699 26 Te 11.065592 7.595909 12.406183 2.877133 13.429259 27 Te 11.516832 5.882434 12.656954 2.871025 13.814133 28 Cd 6.966919 3.962367 7.136046 7.585058 8.504693 29 Cd 8.324083 3.980460 8.956719 5.921738 10.210151 30 Cd 8.999928 6.020076 10.152924 3.908567 11.227337 31 Cd 8.395995 7.694631 9.818863 3.918888 10.731262 32 Cd 9.162959 4.524525 9.362191 8.034472 10.664797 33 Cd 10.200881 7.998041 11.478968 4.501177 12.447470 34 Te 6.819069 6.213323 6.681214 9.367780 7.920570 35 Te 8.452306 9.430539 9.848308 6.181986 10.580682 36 Cd 11.076388 4.519615 11.956009 4.512704 13.188893 37 Te 9.577297 6.207609 10.426800 6.142627 11.514230 11 12 13 14 15 11 Te 0.000000 12 O 6.066593 0.000000 13 Te 5.227094 5.908754 0.000000 14 Te 5.240611 8.610513 5.157613 0.000000 15 H 4.731284 2.931614 3.676380 5.811808 0.000000 16 Te 5.078182 9.409544 7.438972 8.865178 8.701903 17 H 3.463068 2.748029 4.190751 6.207245 1.766221 18 Te 5.043613 11.059520 8.901442 7.340929 9.627443 19 H 4.628664 3.109549 6.457631 7.054104 3.100494 20 Cd 2.871549 8.771407 7.433941 5.473060 7.261182 21 H 5.670163 3.204954 6.148394 6.777759 2.547104 22 Cd 2.891808 6.475749 5.529985 7.440480 5.926261 23 H 7.698493 2.374492 8.080331 10.057755 4.670779 24 Te 8.859564 11.021077 5.187337 7.311849 8.829504 25 Te 7.339976 9.352440 5.192353 8.818242 8.197785 26 Te 7.361012 12.724646 8.905705 5.098633 10.265084 27 Te 8.909427 12.739645 7.434853 5.123285 9.958594 28 Cd 5.378324 6.413525 2.851542 7.245866 5.279977 29 Cd 7.331946 8.659664 2.858341 5.358391 6.220727 30 Cd 7.440416 10.341396 5.484883 2.870777 7.444621 31 Cd 5.447958 10.302255 7.353199 2.849576 7.838771 32 Cd 5.957432 8.668022 6.051557 9.058257 8.010673 33 Cd 5.889379 11.803642 9.047346 5.897916 9.813395 34 Te 5.159745 5.837912 5.182264 8.898790 5.916436 35 Te 5.195598 10.449603 8.937648 5.191109 8.574360 36 Cd 9.069669 11.806075 6.003171 5.913066 9.164262 37 Te 8.962865 10.402732 5.179506 5.147767 7.653379 16 17 18 19 20 16 Te 0.000000 17 H 7.360842 0.000000 18 Te 4.714628 8.485516 0.000000 19 H 9.162720 2.553602 9.448094 0.000000 20 Cd 5.658033 6.199415 2.972311 6.735040 0.000000 21 H 10.278833 3.096595 10.526761 1.755212 7.771323 22 Cd 2.965198 4.458247 5.606384 6.297822 4.859162 23 H 11.390850 4.658838 12.635798 3.552177 10.117150 24 Te 8.733999 9.192870 10.085887 11.470285 9.970434 25 Te 5.402691 7.769799 8.758079 10.289705 8.956600 26 Te 8.768767 10.009440 5.404222 10.923428 5.597538 27 Te 10.107427 10.326904 8.763314 11.826912 8.600176 28 Cd 5.571675 4.909662 8.466004 7.461344 7.678332 29 Cd 8.843382 6.948477 9.856012 9.025152 8.863614 30 Cd 9.951828 8.119944 8.901402 9.418532 7.757861 31 Cd 8.542148 7.687829 5.568556 8.230904 4.128663 32 Cd 2.890332 6.995896 7.125368 9.293774 7.484091 33 Cd 7.105300 9.095843 2.879748 9.818841 3.428307 34 Te 4.634416 4.788985 8.315892 7.023824 7.584139 35 Te 8.364397 7.946019 4.623708 7.922434 2.864278 36 Cd 9.935361 9.721694 9.938527 11.606188 9.618249 37 Te 11.134307 8.695605 11.122658 10.269039 9.972104 21 22 23 24 25 21 H 0.000000 22 Cd 7.410847 0.000000 23 H 3.491014 8.444418 0.000000 24 Te 11.203819 8.558103 13.248322 0.000000 25 Te 10.615137 5.579805 11.722606 4.667213 0.000000 26 Te 11.224466 8.964571 14.285470 8.747762 10.096894 27 Te 11.563920 10.007971 14.575708 5.389321 8.734863 28 Cd 7.703155 4.117817 8.784808 5.522644 2.987031 29 Cd 8.502574 7.687065 10.729064 2.986964 5.535858 30 Cd 8.901976 8.980100 12.008759 5.561769 8.523522 31 Cd 8.443855 7.756615 11.634984 8.865984 9.896767 32 Cd 10.074911 3.473198 10.910533 7.072926 2.864793 33 Cd 10.546161 7.416704 13.264060 9.902606 9.917226 34 Te 7.812184 2.853386 8.033013 8.274860 4.595841 35 Te 8.619861 7.618190 11.473767 11.142451 11.157795 36 Cd 11.185066 9.619704 13.817339 2.867784 7.070652 37 Te 9.445059 9.991902 12.150905 4.589603 8.275032 26 27 28 29 30 26 Te 0.000000 27 Te 4.713148 0.000000 28 Cd 9.836148 8.818960 0.000000 29 Cd 8.489901 5.582207 4.638956 0.000000 30 Cd 5.577309 2.979094 7.620716 4.110347 0.000000 31 Cd 2.981762 5.610145 8.759260 7.617823 4.754380 32 Cd 9.963233 9.947470 3.500933 7.348533 9.599069 33 Cd 2.866998 7.091384 9.452624 9.471432 7.356301 34 Te 11.140079 11.138548 2.896519 7.454095 9.942644 35 Te 4.616934 8.349678 9.866316 9.881536 7.552583 36 Cd 7.105063 2.878876 7.303218 3.463998 3.432959 37 Te 8.302611 4.619617 7.440902 2.890144 2.867091 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.581460 0.000000 33 Cd 3.422304 8.973064 0.000000 34 Te 9.910975 3.088852 10.006179 0.000000 35 Te 2.886790 10.092745 3.039429 10.209106 0.000000 36 Cd 7.374236 8.955099 8.939205 10.001127 10.041763 37 Te 7.506086 10.025919 9.982560 10.152024 10.183821 36 37 36 Cd 0.000000 37 Te 3.029910 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.136567 -0.026104 2.044350 2 16 0 0.915717 0.928003 4.588748 3 52 0 -0.292697 -0.026982 -1.593435 4 6 0 2.420103 -0.039826 5.204121 5 48 0 1.584898 2.005504 -2.403341 6 6 0 2.934665 0.537781 6.532187 7 48 0 0.393720 -2.739463 -2.282062 8 6 0 4.175641 -0.180465 7.009372 9 48 0 -3.088390 0.655132 -1.746687 10 8 0 4.519606 0.232131 8.281052 11 52 0 2.300369 2.195216 1.917385 12 8 0 4.852654 -1.011133 6.390495 13 52 0 1.022158 -2.859558 2.288789 14 52 0 -2.681316 0.716833 2.596504 15 1 0 2.125877 -1.090841 5.316859 16 52 0 4.413231 1.545387 -2.654428 17 1 0 3.202460 0.000726 4.439940 18 52 0 1.057191 4.825697 -2.202459 19 1 0 3.176581 1.607823 6.424241 20 48 0 0.904602 4.409585 0.736623 21 1 0 2.173019 0.480863 7.320673 22 48 0 4.377797 1.043788 0.267821 23 1 0 5.364487 -0.198076 8.561940 24 52 0 -1.353716 -4.960184 -1.816215 25 52 0 3.099238 -3.688765 -2.397221 26 52 0 -4.096771 3.341751 -1.538994 27 52 0 -5.223828 -1.232589 -1.401425 28 48 0 3.227881 -2.904400 0.482115 29 48 0 -1.188830 -4.196932 1.066875 30 48 0 -4.189026 -1.405621 1.386809 31 48 0 -3.010765 3.197916 1.234237 32 48 0 4.685297 -1.306435 -2.270879 33 48 0 -1.711611 4.927915 -1.417455 34 52 0 5.725033 -1.444658 0.634435 35 52 0 -1.544633 5.667523 1.525880 36 48 0 -3.851593 -3.745640 -1.102298 37 52 0 -3.959658 -4.219156 1.888431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0111613 0.0109457 0.0080031 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3417.4773707556 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13275 LenP2D= 33124. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.43853057 A.U. after 15 cycles Convg = 0.8992D-08 -V/T = 2.2142 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13275 LenP2D= 33124. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.001406416 0.000681314 -0.001005300 2 16 0.000410699 -0.000241915 -0.000570625 3 52 0.000365961 0.000546515 -0.001173593 4 6 -0.001782838 0.003483691 -0.003034622 5 48 0.001446569 -0.000387067 0.000369233 6 6 0.000223509 -0.003330452 0.003106955 7 48 -0.000606474 0.001121692 0.000972844 8 6 0.001471923 -0.002762228 0.000964874 9 48 -0.000569003 -0.001919860 0.001989787 10 8 0.001962282 0.003711008 -0.008160658 11 52 0.000290863 0.000047743 0.000041922 12 8 -0.000315678 0.003240378 0.003488362 13 52 0.000263402 -0.001511924 -0.001735192 14 52 -0.001355856 0.000525854 -0.002484576 15 1 0.001313864 -0.001723617 0.000880413 16 52 -0.000212814 0.001473656 -0.000519014 17 1 -0.000605933 -0.001222158 0.000653772 18 52 -0.000281551 -0.000803256 -0.000833872 19 1 -0.001936802 0.001929498 0.000226228 20 48 0.000724476 0.000952661 0.000380123 21 1 0.000358628 0.000558781 0.000666067 22 48 0.000207087 -0.001213235 0.000555266 23 1 -0.001413094 -0.003224359 0.000046582 24 52 -0.000888124 0.000198340 -0.000620297 25 52 0.000667041 0.000548355 -0.000727447 26 52 0.000615872 -0.000121108 -0.000968044 27 52 -0.001129197 0.000646069 -0.000684013 28 48 0.000401170 0.000979974 0.000990979 29 48 0.000117825 0.000733000 0.001175111 30 48 0.002337967 -0.001798759 0.000354358 31 48 -0.001164135 -0.000069486 0.001297855 32 48 -0.000547615 -0.000889664 -0.003718968 33 48 0.000327169 -0.000561571 -0.000244193 34 52 0.000207237 -0.000088753 0.004459245 35 52 0.000371503 0.000301608 0.002424602 36 48 -0.000348275 -0.000633260 -0.000757730 37 52 0.000478756 0.000822534 0.002193563 ------------------------------------------------------------------- Cartesian Forces: Max 0.008160658 RMS 0.001648179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007990270 RMS 0.001042361 Search for a local minimum. Step number 18 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -1.92D-03 DEPred=-2.58D-03 R= 7.44D-01 SS= 1.41D+00 RLast= 8.94D-01 DXNew= 2.3839D+00 2.6818D+00 Trust test= 7.44D-01 RLast= 8.94D-01 DXMaxT set to 2.38D+00 ITU= 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00334 0.00501 0.00651 Eigenvalues --- 0.00919 0.01141 0.01164 0.01373 0.01452 Eigenvalues --- 0.01483 0.01733 0.01898 0.02224 0.02300 Eigenvalues --- 0.02388 0.02581 0.02673 0.02690 0.02817 Eigenvalues --- 0.03395 0.03448 0.03479 0.03715 0.04455 Eigenvalues --- 0.04749 0.04826 0.05096 0.05182 0.05251 Eigenvalues --- 0.05562 0.05694 0.05742 0.05834 0.06166 Eigenvalues --- 0.06346 0.06471 0.06531 0.06630 0.06689 Eigenvalues --- 0.06718 0.06845 0.06978 0.06984 0.07056 Eigenvalues --- 0.07102 0.07258 0.07325 0.07422 0.07567 Eigenvalues --- 0.07635 0.07693 0.07749 0.07835 0.07877 Eigenvalues --- 0.07972 0.08145 0.08188 0.08293 0.08347 Eigenvalues --- 0.08402 0.08437 0.08544 0.08938 0.09301 Eigenvalues --- 0.09495 0.09592 0.09955 0.10362 0.10438 Eigenvalues --- 0.10696 0.11234 0.11401 0.11619 0.11984 Eigenvalues --- 0.12335 0.12922 0.13015 0.13239 0.13777 Eigenvalues --- 0.14267 0.14841 0.15513 0.15741 0.16338 Eigenvalues --- 0.16533 0.16694 0.17978 0.18633 0.18821 Eigenvalues --- 0.22000 0.22174 0.22611 0.25282 0.25572 Eigenvalues --- 0.26300 0.28466 0.30126 0.36732 0.37237 Eigenvalues --- 0.37261 0.37325 0.48464 0.54784 0.82941 RFO step: Lambda=-1.71187644D-03 EMin= 2.30884509D-03 Quartic linear search produced a step of -0.23651. Iteration 1 RMS(Cart)= 0.07171835 RMS(Int)= 0.00257634 Iteration 2 RMS(Cart)= 0.00393810 RMS(Int)= 0.00030549 Iteration 3 RMS(Cart)= 0.00001829 RMS(Int)= 0.00030541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.34206 0.00160 -0.00474 0.01433 0.00958 5.35165 R2 6.92211 0.00192 -0.01652 0.05606 0.03969 6.96181 R3 5.86498 0.00023 0.00117 0.00741 0.00873 5.87371 R4 5.62887 -0.00100 -0.00317 0.00144 -0.00154 5.62733 R5 5.60497 0.00013 0.00748 -0.00762 -0.00009 5.60488 R6 3.57481 0.00108 0.00408 -0.00433 -0.00026 3.57455 R7 5.44828 0.00135 0.00759 0.00502 0.01254 5.46083 R8 5.44521 0.00162 0.01336 -0.00055 0.01273 5.45794 R9 5.44578 0.00212 0.02073 -0.00433 0.01619 5.46197 R10 2.90438 -0.00027 -0.00179 0.00123 -0.00056 2.90383 R11 2.07346 -0.00186 -0.00104 -0.00278 -0.00382 2.06964 R12 2.06811 -0.00081 -0.00049 -0.00063 -0.00112 2.06699 R13 5.43579 0.00025 0.00435 -0.00466 -0.00030 5.43549 R14 5.43516 0.00017 0.00321 -0.00456 -0.00126 5.43390 R15 2.85568 0.00276 0.00181 0.00420 0.00601 2.86169 R16 2.08313 -0.00267 -0.00125 -0.00422 -0.00547 2.07766 R17 2.07445 -0.00086 -0.00002 -0.00136 -0.00138 2.07307 R18 5.41206 0.00029 0.00119 -0.00021 0.00102 5.41308 R19 5.42265 0.00032 0.00016 0.00102 0.00120 5.42384 R20 2.60872 0.00799 0.00330 0.01015 0.01345 2.62218 R21 2.33850 0.00436 0.00088 0.00329 0.00417 2.34267 R22 5.43699 0.00005 0.00295 -0.00638 -0.00357 5.43343 R23 5.42545 0.00021 0.00545 -0.00822 -0.00291 5.42254 R24 1.86863 -0.00308 -0.00156 -0.00282 -0.00438 1.86425 R25 5.42644 0.00033 0.00118 0.00366 0.00487 5.43131 R26 5.46473 -0.00032 -0.00307 0.00130 -0.00187 5.46286 R27 5.38863 0.00100 0.00569 0.00289 0.00850 5.39714 R28 5.40148 0.00081 0.00382 0.00255 0.00643 5.40791 R29 5.42498 -0.00045 0.00104 -0.00313 -0.00209 5.42289 R30 5.38492 0.00081 0.00610 0.00287 0.00898 5.39390 R31 5.60341 -0.00250 -0.00468 -0.00129 -0.00612 5.59729 R32 5.46194 -0.00026 -0.00412 0.00488 0.00114 5.46308 R33 5.61685 -0.00095 -0.00423 0.00485 0.00063 5.61748 R34 5.44193 0.00000 -0.00240 0.01160 0.00954 5.45147 R35 5.41270 0.00009 -0.00082 0.00703 0.00599 5.41869 R36 5.39212 -0.00002 0.00089 0.01043 0.01095 5.40307 R37 5.64454 -0.00120 -0.00464 0.00524 0.00059 5.64514 R38 5.41933 0.00058 -0.00002 0.01148 0.01179 5.43111 R39 5.64467 -0.00245 -0.00631 0.00123 -0.00525 5.63942 R40 5.41367 0.00040 0.00042 0.00487 0.00566 5.41933 R41 5.63471 -0.00059 -0.00501 0.01002 0.00493 5.63965 R42 5.41784 0.00007 -0.00143 0.01097 0.00983 5.42767 R43 5.62967 -0.00091 -0.00485 0.00884 0.00387 5.63354 R44 5.44029 -0.00005 -0.00385 0.01052 0.00697 5.44726 R45 5.47363 -0.00089 -0.00343 0.00743 0.00374 5.47736 R46 5.46158 -0.00031 -0.00335 0.00816 0.00463 5.46621 R47 5.41802 0.00092 0.00145 0.01329 0.01447 5.43248 R48 5.45524 0.00017 -0.00310 0.00895 0.00565 5.46089 A1 2.75512 0.00058 0.00255 -0.00329 -0.00090 2.75422 A2 1.16266 0.00099 0.00260 -0.00112 0.00160 1.16426 A3 1.73681 -0.00055 -0.00118 -0.00276 -0.00388 1.73293 A4 1.58055 -0.00008 0.00402 0.00386 0.00796 1.58852 A5 1.61205 -0.00047 -0.00009 -0.00585 -0.00604 1.60601 A6 1.68717 0.00003 0.00001 -0.00319 -0.00322 1.68395 A7 1.64446 0.00002 -0.00481 0.00655 0.00167 1.64614 A8 2.06792 -0.00005 0.00179 0.00019 0.00211 2.07004 A9 2.08370 -0.00002 0.00154 -0.00535 -0.00383 2.07987 A10 2.10071 0.00018 -0.00207 0.00572 0.00363 2.10434 A11 1.91697 0.00079 0.00308 -0.00575 -0.00267 1.91431 A12 1.77470 0.00037 -0.00842 0.01390 0.00549 1.78019 A13 1.78201 0.00002 -0.01128 0.01592 0.00452 1.78653 A14 1.73802 0.00039 -0.01536 0.02468 0.00905 1.74707 A15 2.02790 -0.00007 0.00576 -0.00915 -0.00270 2.02520 A16 2.03754 -0.00032 0.00547 -0.01178 -0.00539 2.03215 A17 2.02774 -0.00011 0.00841 -0.01363 -0.00418 2.02356 A18 1.93378 0.00008 -0.00165 0.00244 0.00079 1.93457 A19 1.88624 -0.00099 -0.00219 -0.00518 -0.00739 1.87886 A20 1.89906 -0.00088 -0.00425 -0.00273 -0.00699 1.89208 A21 1.94012 0.00121 0.00315 0.00511 0.00827 1.94839 A22 1.92848 0.00072 0.00258 0.00192 0.00453 1.93301 A23 1.87437 -0.00023 0.00211 -0.00199 0.00013 1.87450 A24 2.15567 -0.00042 0.00028 -0.00343 -0.00295 2.15272 A25 2.15572 -0.00009 0.00159 -0.00196 0.00000 2.15572 A26 1.92127 0.00043 0.00368 -0.00434 -0.00037 1.92090 A27 1.94892 0.00159 0.00036 0.00547 0.00584 1.95475 A28 1.93228 -0.00021 0.00062 0.00013 0.00076 1.93304 A29 1.94860 -0.00069 -0.00024 -0.00235 -0.00259 1.94602 A30 1.88817 -0.00091 -0.00176 -0.00410 -0.00586 1.88231 A31 1.89475 -0.00030 -0.00019 -0.00023 -0.00043 1.89433 A32 1.84723 0.00045 0.00118 0.00073 0.00191 1.84914 A33 2.14803 -0.00013 0.00096 -0.00387 -0.00220 2.14583 A34 2.14791 -0.00044 0.00184 -0.00596 -0.00363 2.14428 A35 1.90211 0.00044 0.00713 -0.00677 0.00080 1.90291 A36 1.93205 0.00247 0.00205 0.00479 0.00685 1.93890 A37 2.22736 -0.00343 -0.00284 -0.00733 -0.01016 2.21720 A38 2.12352 0.00098 0.00085 0.00256 0.00343 2.12695 A39 2.16180 -0.00035 0.00173 -0.00480 -0.00168 2.16012 A40 2.16463 -0.00047 -0.00042 -0.00349 -0.00241 2.16222 A41 1.92261 0.00068 0.00625 -0.01132 -0.00385 1.91876 A42 1.92254 0.00268 0.00074 0.01042 0.01115 1.93369 A43 1.80273 0.00021 0.00368 -0.00048 0.00348 1.80621 A44 1.81234 0.00008 0.00459 -0.00396 0.00076 1.81311 A45 2.00608 -0.00127 0.00738 -0.01733 -0.00988 1.99621 A46 1.76496 -0.00002 0.00603 -0.00327 0.00288 1.76783 A47 1.75180 -0.00004 0.00630 -0.00595 0.00058 1.75238 A48 1.89666 -0.00141 0.00898 -0.02126 -0.01198 1.88468 A49 1.80835 -0.00014 0.01008 -0.01709 -0.00663 1.80172 A50 1.81207 0.00001 0.00843 -0.01017 -0.00133 1.81073 A51 1.96228 -0.00188 0.01212 -0.03063 -0.01785 1.94443 A52 1.50002 -0.00030 -0.00303 0.00354 0.00046 1.50048 A53 1.81192 0.00045 -0.00295 -0.00053 -0.00359 1.80833 A54 1.26971 -0.00066 -0.00124 -0.01228 -0.01354 1.25616 A55 1.51197 -0.00062 -0.00386 0.00379 -0.00015 1.51182 A56 1.80313 0.00030 -0.00163 0.00192 0.00050 1.80363 A57 1.25146 0.00021 0.00750 -0.00556 0.00229 1.25375 A58 2.08243 0.00122 -0.00610 0.01290 0.00691 2.08934 A59 2.26660 0.00021 0.00685 -0.00659 0.00087 2.26746 A60 1.82853 -0.00157 -0.00755 0.00022 -0.00761 1.82091 A61 2.09832 0.00118 -0.00602 0.01435 0.00854 2.10685 A62 2.23083 0.00125 0.00740 -0.00416 0.00417 2.23499 A63 1.84264 -0.00242 -0.01041 -0.00223 -0.01309 1.82955 A64 1.49591 -0.00048 -0.00429 0.00493 0.00053 1.49644 A65 1.81682 -0.00001 -0.00157 -0.00007 -0.00155 1.81526 A66 1.26566 0.00009 0.00501 -0.00555 -0.00032 1.26534 A67 1.48574 -0.00014 -0.00417 0.00668 0.00245 1.48819 A68 1.81844 0.00039 -0.00354 0.00046 -0.00330 1.81514 A69 1.28208 -0.00037 -0.00021 -0.01285 -0.01324 1.26884 A70 1.46504 -0.00046 -0.00975 0.01374 0.00384 1.46888 A71 1.80092 0.00047 -0.00302 0.00494 0.00171 1.80262 A72 1.24956 0.00042 0.00791 -0.00492 0.00314 1.25270 A73 1.46297 -0.00044 -0.00880 0.01252 0.00357 1.46654 A74 1.80485 0.00030 -0.00246 0.00178 -0.00087 1.80397 A75 1.25190 0.00021 0.00500 -0.00359 0.00155 1.25345 A76 2.19143 0.00112 -0.00712 0.01565 0.00880 2.20023 A77 2.24673 0.00146 0.00883 -0.00842 0.00160 2.24833 A78 1.79277 -0.00263 -0.01050 -0.00150 -0.01226 1.78051 A79 2.18326 0.00126 -0.00820 0.01695 0.00891 2.19216 A80 2.24422 0.00023 0.00939 -0.01359 -0.00364 2.24058 A81 1.79209 -0.00156 -0.00678 0.00198 -0.00503 1.78706 A82 2.13397 0.00177 -0.01182 0.02593 0.01439 2.14836 A83 2.22658 0.00006 0.00657 -0.00646 0.00111 2.22769 A84 1.82196 -0.00185 -0.00602 -0.00362 -0.00985 1.81211 A85 2.12791 0.00164 -0.01096 0.02417 0.01350 2.14140 A86 2.26249 0.00008 0.00566 -0.00638 0.00050 2.26299 A87 1.81076 -0.00182 -0.00664 -0.00345 -0.01016 1.80060 A88 2.43803 -0.00064 0.00767 -0.00947 -0.00176 2.43627 A89 2.44759 -0.00038 0.01145 -0.01195 -0.00020 2.44739 A90 1.59650 0.00024 0.01102 -0.00663 0.00472 1.60122 A91 1.60153 0.00065 0.01140 -0.01215 -0.00056 1.60097 A92 2.43258 0.00001 0.01169 -0.00956 0.00246 2.43504 A93 1.59022 0.00061 0.00813 -0.00835 0.00009 1.59031 D1 -1.86216 -0.00055 -0.03416 -0.05340 -0.08759 -1.94975 D2 -1.52412 -0.00095 -0.03359 -0.08671 -0.12036 -1.64448 D3 0.51834 -0.00082 -0.03126 -0.08536 -0.11657 0.40178 D4 2.62917 -0.00071 -0.03270 -0.07906 -0.11171 2.51746 D5 0.30440 -0.00031 0.00078 -0.02952 -0.02878 0.27563 D6 2.40488 -0.00024 0.00046 -0.02851 -0.02799 2.37690 D7 -1.79104 -0.00021 0.00179 -0.02962 -0.02787 -1.81891 D8 -0.00518 -0.00007 -0.00010 0.00102 0.00094 -0.00424 D9 2.09530 0.00000 -0.00041 0.00203 0.00173 2.09703 D10 -2.10062 0.00002 0.00091 0.00092 0.00185 -2.09877 D11 -2.08278 0.00005 -0.00190 0.00210 0.00008 -2.08270 D12 0.01770 0.00012 -0.00222 0.00311 0.00087 0.01857 D13 2.10496 0.00014 -0.00089 0.00200 0.00099 2.10595 D14 2.08403 -0.00015 0.00104 -0.00442 -0.00342 2.08062 D15 -2.09867 -0.00008 0.00072 -0.00341 -0.00263 -2.10130 D16 -0.01141 -0.00005 0.00204 -0.00451 -0.00251 -0.01392 D17 -1.95526 -0.00099 0.00519 -0.02231 -0.01720 -1.97246 D18 2.22843 0.00030 -0.00683 -0.00120 -0.00801 2.22041 D19 1.06089 -0.00066 0.00578 -0.01135 -0.00561 1.05528 D20 -1.03861 0.00063 -0.00623 0.00976 0.00358 -1.03503 D21 2.78693 -0.00089 0.00598 -0.01823 -0.01240 2.77453 D22 0.68743 0.00040 -0.00604 0.00288 -0.00321 0.68422 D23 -0.61790 -0.00041 0.01123 -0.01501 -0.00372 -0.62163 D24 -2.71740 0.00088 -0.00078 0.00610 0.00546 -2.71194 D25 -1.91932 -0.00108 0.00538 -0.00296 0.00235 -1.91697 D26 2.41657 0.00042 -0.00800 0.02207 0.01404 2.43062 D27 0.95745 -0.00078 0.00788 -0.01415 -0.00631 0.95114 D28 -0.98984 0.00073 -0.00550 0.01088 0.00538 -0.98446 D29 -0.72425 -0.00024 0.00766 -0.00567 0.00208 -0.72217 D30 -2.67154 0.00126 -0.00572 0.01936 0.01377 -2.65776 D31 2.68323 -0.00069 0.00183 -0.00719 -0.00555 2.67767 D32 0.73594 0.00081 -0.01154 0.01784 0.00614 0.74208 D33 -2.48747 -0.00040 0.01275 -0.02030 -0.00767 -2.49514 D34 1.74255 0.00173 -0.00954 0.02456 0.01515 1.75771 D35 1.03178 -0.00098 0.01028 -0.01919 -0.00901 1.02277 D36 -1.02138 0.00115 -0.01202 0.02568 0.01381 -1.00756 D37 2.69173 -0.00152 0.00758 -0.02286 -0.01550 2.67623 D38 0.63857 0.00061 -0.01472 0.02200 0.00732 0.64589 D39 -0.71814 -0.00107 0.01349 -0.02047 -0.00691 -0.72505 D40 -2.77130 0.00106 -0.00881 0.02439 0.01591 -2.75539 D41 3.05910 -0.00037 0.00822 -0.02735 -0.01914 3.03996 D42 -1.09453 0.00053 0.00967 -0.02289 -0.01324 -1.10776 D43 0.93559 -0.00074 0.00879 -0.02950 -0.02068 0.91491 D44 1.39812 -0.00028 0.01146 -0.01873 -0.00714 1.39098 D45 -1.37368 -0.00008 -0.01208 0.01658 0.00450 -1.36918 D46 -0.51989 -0.00049 0.02767 -0.04224 -0.01469 -0.53458 D47 2.99150 -0.00030 0.00413 -0.00693 -0.00306 2.98844 D48 -3.01533 0.00029 -0.00970 0.01423 0.00475 -3.01057 D49 0.49606 0.00048 -0.03324 0.04953 0.01639 0.51245 D50 1.31885 -0.00006 0.01748 -0.02428 -0.00674 1.31211 D51 -1.34314 0.00016 -0.01537 0.02167 0.00622 -1.33692 D52 -3.05061 0.00036 0.00294 -0.00196 0.00138 -3.04923 D53 0.57058 0.00059 -0.02991 0.04399 0.01434 0.58492 D54 -0.55151 -0.00049 0.03926 -0.05742 -0.01843 -0.56994 D55 3.06969 -0.00027 0.00642 -0.01147 -0.00547 3.06422 D56 1.41928 -0.00007 0.02650 -0.04049 -0.01401 1.40528 D57 -1.41694 0.00041 -0.02754 0.04718 0.01949 -1.39745 D58 -0.47198 -0.00063 0.04362 -0.06720 -0.02386 -0.49583 D59 2.97498 -0.00015 -0.01043 0.02047 0.00964 2.98462 D60 -2.96747 0.00014 0.00701 -0.01240 -0.00498 -2.97245 D61 0.47949 0.00062 -0.04704 0.07527 0.02852 0.50800 D62 -3.09539 0.00022 0.00471 -0.00317 0.00154 -3.09385 D63 -0.99035 -0.00001 0.00315 -0.00460 -0.00145 -0.99180 D64 1.06293 -0.00003 0.00487 -0.00510 -0.00022 1.06271 D65 1.09008 0.00062 0.00650 -0.00166 0.00483 1.09490 D66 -3.08808 0.00038 0.00494 -0.00309 0.00184 -3.08623 D67 -1.03479 0.00036 0.00666 -0.00358 0.00307 -1.03172 D68 -0.98924 -0.00035 -0.00001 -0.00372 -0.00372 -0.99297 D69 1.11579 -0.00058 -0.00157 -0.00515 -0.00671 1.10908 D70 -3.11411 -0.00060 0.00015 -0.00564 -0.00548 -3.11960 D71 -1.11668 0.00033 -0.01504 0.02134 0.00617 -1.11051 D72 0.12459 -0.00051 -0.01669 0.00964 -0.00723 0.11736 D73 1.69830 0.00009 0.00554 -0.00941 -0.00394 1.69435 D74 2.93956 -0.00076 0.00389 -0.02112 -0.01735 2.92222 D75 1.10013 0.00000 0.01401 -0.02066 -0.00664 1.09349 D76 -0.12684 -0.00001 0.00703 -0.01564 -0.00891 -0.13574 D77 -1.71484 0.00031 -0.00635 0.01043 0.00416 -1.71068 D78 -2.94180 0.00031 -0.01334 0.01545 0.00189 -2.93991 D79 -3.00486 0.00041 -0.00063 0.00131 0.00068 -3.00419 D80 0.16124 -0.00033 -0.00668 0.00036 -0.00633 0.15491 D81 1.14771 0.00028 -0.00045 0.00043 -0.00001 1.14770 D82 -1.96937 -0.00046 -0.00650 -0.00053 -0.00702 -1.97639 D83 -0.84920 0.00038 -0.00082 0.00181 0.00099 -0.84821 D84 2.31690 -0.00036 -0.00688 0.00086 -0.00602 2.31089 D85 -1.04799 0.00001 -0.01796 0.02427 0.00626 -1.04173 D86 0.18707 -0.00003 -0.01370 0.01993 0.00634 0.19341 D87 1.67231 -0.00038 0.01014 -0.01601 -0.00611 1.66620 D88 2.90737 -0.00042 0.01441 -0.02035 -0.00603 2.90134 D89 1.04243 -0.00016 0.02005 -0.02482 -0.00476 1.03767 D90 -0.20654 0.00034 0.02084 -0.01327 0.00779 -0.19874 D91 -1.67791 0.00014 -0.00787 0.01485 0.00718 -1.67073 D92 -2.92688 0.00063 -0.00707 0.02640 0.01974 -2.90714 D93 -3.07723 -0.00112 0.00042 -0.05929 -0.05887 -3.13610 D94 0.04155 -0.00050 0.00605 -0.05856 -0.05251 -0.01096 D95 -1.12586 0.00007 -0.02993 0.04690 0.01706 -1.10880 D96 0.08631 0.00028 -0.02378 0.04474 0.02112 0.10743 D97 1.74708 -0.00051 0.01739 -0.02918 -0.01222 1.73486 D98 2.95926 -0.00030 0.02353 -0.03133 -0.00816 2.95109 D99 1.14508 -0.00020 0.02913 -0.04877 -0.01947 1.12561 D100 -0.06815 -0.00023 0.02593 -0.04834 -0.02232 -0.09047 D101 -1.72733 0.00035 -0.01838 0.02769 0.00971 -1.71762 D102 -2.94056 0.00033 -0.02157 0.02813 0.00687 -2.93370 D103 -1.64617 -0.00021 0.00184 -0.00584 -0.00375 -1.64992 D104 0.94020 -0.00096 -0.01673 0.01098 -0.00532 0.93488 D105 0.31540 -0.00055 0.01329 -0.01859 -0.00518 0.31021 D106 2.90176 -0.00130 -0.00528 -0.00176 -0.00675 2.89501 D107 1.62960 0.00044 -0.00370 0.00870 0.00477 1.63437 D108 -0.94880 0.00115 0.01968 -0.00984 0.00944 -0.93935 D109 -0.32629 0.00071 -0.01471 0.01953 0.00465 -0.32164 D110 -2.90469 0.00142 0.00867 0.00099 0.00932 -2.89537 D111 -1.62805 -0.00016 0.00670 -0.00613 0.00088 -1.62717 D112 1.11132 -0.00091 -0.02426 0.01508 -0.00850 1.10282 D113 0.20588 -0.00063 0.01927 -0.02024 -0.00087 0.20500 D114 2.94524 -0.00137 -0.01169 0.00097 -0.01025 2.93499 D115 1.62544 0.00015 -0.00425 0.00780 0.00320 1.62864 D116 -1.07372 0.00073 0.01487 -0.01078 0.00342 -1.07030 D117 -0.21759 0.00059 -0.01652 0.01981 0.00322 -0.21437 D118 -2.91675 0.00117 0.00260 0.00123 0.00344 -2.91331 D119 -1.62520 0.00020 0.00182 -0.00766 -0.00549 -1.63068 D120 0.97428 -0.00033 -0.02589 0.03188 0.00652 0.98080 D121 0.32021 -0.00066 0.02395 -0.04162 -0.01783 0.30237 D122 2.91968 -0.00119 -0.00377 -0.00208 -0.00583 2.91385 D123 1.64200 -0.00037 -0.00139 0.00142 -0.00032 1.64168 D124 -1.00357 0.00035 0.03089 -0.03958 -0.00921 -1.01278 D125 -0.30109 0.00059 -0.02450 0.03980 0.01547 -0.28563 D126 -2.94666 0.00131 0.00778 -0.00121 0.00657 -2.94008 D127 -0.42775 -0.00004 0.00951 -0.01123 -0.00130 -0.42905 D128 2.26065 0.00021 -0.00339 0.00180 -0.00157 2.25908 D129 -2.27473 -0.00073 0.01138 -0.01144 0.00046 -2.27426 D130 0.41367 -0.00048 -0.00151 0.00159 0.00019 0.41386 D131 0.35251 0.00185 0.01505 0.02986 0.04478 0.39729 D132 1.77009 0.00117 0.01244 0.03026 0.04256 1.81265 D133 0.43924 -0.00015 -0.00736 0.00992 0.00223 0.44147 D134 -2.27065 0.00013 0.00223 -0.00001 0.00215 -2.26851 D135 2.27555 0.00036 -0.00892 0.01144 0.00247 2.27801 D136 -0.43434 0.00064 0.00067 0.00151 0.00238 -0.43196 D137 -0.41422 -0.00042 0.01104 -0.00034 0.01056 -0.40366 D138 -1.84267 0.00031 0.01254 -0.00218 0.01025 -1.83242 D139 -1.03601 0.00144 0.02188 -0.01320 0.00822 -1.02779 D140 1.61023 0.00138 0.00487 0.00534 0.01004 1.62027 D141 1.03314 -0.00253 -0.02763 0.01709 -0.01015 1.02299 D142 -1.60905 -0.00267 -0.00711 -0.00382 -0.01081 -1.61986 D143 -0.48401 -0.00003 0.01158 -0.01406 -0.00209 -0.48611 D144 2.30744 -0.00028 0.00090 -0.00386 -0.00291 2.30452 D145 -2.33828 -0.00016 0.01266 -0.01320 -0.00031 -2.33859 D146 0.45317 -0.00041 0.00198 -0.00300 -0.00113 0.45204 D147 0.37414 0.00065 -0.00469 0.00299 -0.00161 0.37253 D148 1.78428 0.00016 -0.00730 0.00671 -0.00057 1.78371 D149 0.50208 0.00004 -0.01534 0.01431 -0.00160 0.50048 D150 -2.32108 0.00003 0.00423 -0.00001 0.00432 -2.31676 D151 2.35870 0.00056 -0.01764 0.01482 -0.00360 2.35511 D152 -0.46446 0.00056 0.00193 0.00050 0.00233 -0.46213 D153 -0.31290 -0.00174 -0.01692 -0.02808 -0.04487 -0.35777 D154 -1.71642 -0.00134 -0.01354 -0.03124 -0.04464 -1.76106 D155 -0.44117 0.00023 0.01649 -0.02554 -0.00840 -0.44957 D156 2.31348 -0.00010 -0.00408 0.00352 -0.00056 2.31291 D157 -2.29271 -0.00036 0.01793 -0.02668 -0.00815 -2.30086 D158 0.46194 -0.00069 -0.00263 0.00239 -0.00032 0.46162 D159 0.43356 0.00028 -0.00319 -0.01326 -0.01645 0.41711 D160 1.81094 -0.00028 -0.01033 -0.00158 -0.01194 1.79900 D161 0.41699 -0.00016 -0.01602 0.02790 0.01138 0.42837 D162 -2.28876 0.00001 0.00128 -0.00079 0.00057 -2.28818 D163 2.27304 0.00028 -0.01654 0.02586 0.00879 2.28183 D164 -0.43271 0.00045 0.00076 -0.00283 -0.00202 -0.43473 D165 -0.43124 -0.00054 -0.00119 0.01032 0.00920 -0.42204 D166 -1.80555 0.00000 0.00598 -0.00163 0.00447 -1.80108 D167 -1.15696 0.00248 0.03205 -0.01892 0.01256 -1.14439 D168 1.65207 0.00236 0.00586 0.00228 0.00814 1.66020 D169 1.12841 -0.00144 -0.02292 0.01775 -0.00467 1.12374 D170 -1.64591 -0.00144 -0.00557 -0.00175 -0.00734 -1.65325 D171 -1.03983 0.00105 0.03027 -0.03622 -0.00623 -1.04607 D172 1.63454 0.00141 0.00373 0.00563 0.00955 1.64409 D173 1.07071 -0.00110 -0.03241 0.03366 0.00156 1.07227 D174 -1.64197 -0.00116 -0.00243 -0.00827 -0.01084 -1.65281 Item Value Threshold Converged? Maximum Force 0.007990 0.000450 NO RMS Force 0.001042 0.000300 NO Maximum Displacement 0.534193 0.001800 NO RMS Displacement 0.072611 0.001200 NO Predicted change in Energy=-1.177881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.624222 -0.082610 -1.125977 2 16 0 -4.207902 -0.470106 -3.900248 3 52 0 -3.809583 0.007179 2.465733 4 6 0 -4.257614 1.197864 -4.791002 5 48 0 -0.921052 -0.067908 2.428576 6 6 0 -3.891859 1.036443 -6.274721 7 48 0 -5.002209 2.499140 3.308099 8 6 0 -3.858774 2.366088 -6.998718 9 48 0 -5.147942 -2.397449 3.349291 10 8 0 -3.701717 2.186557 -8.365658 11 52 0 -1.619743 -0.170727 -1.917464 12 8 0 -3.936950 3.494589 -6.491566 13 52 0 -6.045579 2.532660 -1.213869 14 52 0 -6.146748 -2.621623 -0.946163 15 1 0 -5.264048 1.611278 -4.665890 16 52 0 0.713816 2.240207 1.905956 17 1 0 -3.560605 1.877010 -4.291660 18 52 0 0.599314 -2.470787 2.000639 19 1 0 -2.902791 0.568794 -6.383536 20 48 0 -0.672112 -2.587495 -0.683845 21 1 0 -4.596836 0.374645 -6.792877 22 48 0 -0.531718 2.254618 -0.781357 23 1 0 -3.675711 3.055363 -8.832264 24 52 0 -7.824573 2.833072 3.665849 25 52 0 -3.819667 5.055889 2.758066 26 52 0 -4.048689 -5.037999 3.055738 27 52 0 -7.965799 -2.562477 3.865425 28 48 0 -4.072219 4.278808 -0.112149 29 48 0 -8.052228 2.097501 0.779513 30 48 0 -8.216756 -2.013580 0.946020 31 48 0 -4.258456 -4.469848 0.133465 32 48 0 -1.188933 4.414718 1.813432 33 48 0 -1.406095 -4.544056 2.044673 34 52 0 -1.447097 4.938235 -1.149054 35 52 0 -1.672325 -5.267708 -0.879534 36 48 0 -8.863781 0.156690 3.535356 37 52 0 -10.151796 0.108026 0.809718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.831970 0.000000 3 Te 3.684030 6.396262 0.000000 4 C 3.899541 1.891570 7.367405 0.000000 5 Cd 5.133082 7.142770 2.889746 8.053392 0.000000 6 C 5.319606 2.829788 8.801233 1.536638 9.262434 7 Cd 5.144836 7.836301 2.888219 8.236697 4.900933 8 C 6.408675 4.215021 9.754112 2.529394 10.169976 9 Cd 5.065648 7.560036 2.890348 8.943340 4.913357 10 O 7.642848 5.220534 11.048998 3.750294 11.372344 11 Te 3.108233 3.274084 4.903006 4.133838 4.403045 12 O 6.485232 4.744170 9.613087 2.875706 10.067569 13 Te 2.977855 4.428351 4.991713 4.215968 6.803759 14 Te 2.965975 4.137000 4.900405 5.739346 6.724449 15 H 3.976131 2.456382 7.453097 1.095206 8.486032 16 Te 6.563744 8.079672 5.075520 8.405404 2.876339 17 H 3.872072 2.465999 7.015741 1.093801 7.477401 18 Te 6.539453 7.869722 5.078878 9.120040 2.875494 19 H 5.570420 2.991546 8.913318 2.183447 9.054612 20 Cd 4.699904 5.227848 5.147417 6.637281 4.012163 21 H 5.685384 3.038450 9.299282 2.190951 9.936923 22 Cd 4.725461 5.537683 5.132151 5.574610 3.981128 23 H 8.374569 6.085799 11.702739 4.485612 12.006227 24 Te 6.457944 9.013163 5.054315 9.322845 7.589805 25 Te 6.491323 8.661437 5.057177 8.489086 5.896086 26 Te 6.509521 8.323265 5.085184 10.025017 5.905696 27 Te 6.498459 8.877245 5.082952 10.140243 7.610248 28 Cd 4.511598 6.076206 4.996125 5.605199 5.939620 29 Cd 4.487204 6.578116 5.021237 6.799932 7.632960 30 Cd 4.574726 6.476073 5.080961 7.674737 7.694862 31 Cd 4.579065 5.680786 5.068010 7.508218 5.981878 32 Cd 6.377091 8.100729 5.169111 7.961375 4.532560 33 Cd 6.349319 7.732352 5.164085 9.371619 4.518688 34 Te 5.941678 6.666428 6.554643 5.929010 6.175568 35 Te 5.971572 6.210543 6.601751 7.986671 6.208536 36 Cd 6.305486 8.795355 5.168303 9.572306 8.022614 37 Te 5.859806 7.605779 6.555624 8.203486 9.373275 6 7 8 9 10 6 C 0.000000 7 Cd 9.757193 0.000000 8 C 1.514339 10.370903 0.000000 9 Cd 10.295192 4.898931 11.464490 0.000000 10 O 2.393937 11.750132 1.387597 12.662730 0.000000 11 Te 5.060184 6.773166 6.104738 6.719017 7.174302 12 O 2.468104 9.907529 1.239689 11.533650 2.297500 13 Te 5.699948 4.640898 6.186626 6.777474 7.534028 14 Te 6.845400 6.755067 8.169793 4.415744 9.173096 15 H 2.191273 8.027538 2.826061 8.962506 4.057106 16 Te 9.464923 5.891179 10.010875 7.612573 11.180602 17 H 2.179177 7.760259 2.766995 8.898021 4.088177 18 Te 10.047532 7.601755 11.147122 5.903828 12.151125 19 H 1.099451 10.102553 2.126645 10.419560 2.680345 20 Cd 7.399837 7.781980 8.635416 6.027881 9.538361 21 H 1.097020 10.329933 2.133765 10.528618 2.560841 22 Cd 6.553744 6.063722 7.052468 7.746838 8.220411 23 H 3.265545 12.225277 1.967360 13.427245 0.986520 24 Te 10.840159 2.864478 11.387652 5.884124 12.734720 25 Te 9.886982 2.870175 10.120840 7.593820 11.488439 26 Te 11.134672 7.601405 12.487941 2.875245 13.518983 27 Te 11.505294 5.891812 12.616974 2.869486 13.796200 28 Cd 6.965828 3.966131 7.150447 7.596786 8.522629 29 Cd 8.258132 3.982170 8.840706 5.936599 10.127638 30 Cd 8.952456 6.023071 10.064410 3.916719 11.168441 31 Cd 8.456860 7.694041 9.887255 3.927793 10.809847 32 Cd 9.172610 4.521564 9.432863 8.027343 10.718799 33 Cd 10.321497 8.008426 11.642536 4.506813 12.607380 34 Te 6.890088 6.201146 6.830131 9.367157 8.045770 35 Te 8.589336 9.431242 10.024959 6.180717 10.757627 36 Cd 11.033204 4.522218 11.870057 4.512838 13.130172 37 Te 9.499370 6.203030 10.279720 6.145355 11.406636 11 12 13 14 15 11 Te 0.000000 12 O 6.302887 0.000000 13 Te 5.233677 5.764175 0.000000 14 Te 5.238712 8.546505 5.162222 0.000000 15 H 4.900036 2.939582 3.657347 5.703769 0.000000 16 Te 5.086908 9.680984 7.450386 8.879150 8.906153 17 H 3.687408 2.756407 4.009710 6.173993 1.764194 18 Te 5.056286 11.326118 8.917519 7.363134 9.771637 19 H 4.705199 3.105065 6.360766 7.089926 3.100422 20 Cd 2.874124 9.021115 7.441173 5.481023 7.387304 21 H 5.738481 3.203168 6.154772 6.750105 2.549217 22 Cd 2.890819 6.763107 5.537783 7.438646 6.156171 23 H 7.902476 2.395837 7.995589 10.026205 4.686883 24 Te 8.871083 10.896068 5.202568 7.337537 8.801531 25 Te 7.349678 9.381210 5.205539 8.836335 8.310638 26 Te 7.370405 12.805021 8.918071 5.124055 10.262238 27 Te 8.912615 12.656498 7.446267 5.144300 9.874362 28 Cd 5.391861 6.428861 2.856041 7.253634 5.410428 29 Cd 7.334536 8.470889 2.861743 5.373913 6.137001 30 Cd 7.424030 10.196781 5.481553 2.869669 7.304219 31 Cd 5.445325 10.364683 7.351478 2.854326 7.811858 32 Cd 5.927182 8.796091 6.024425 9.039103 8.151531 33 Cd 5.905098 11.995516 9.067679 5.925760 9.889570 34 Te 5.169309 6.068436 5.190090 8.903895 6.164892 35 Te 5.201853 10.649003 8.948903 5.198718 8.634664 36 Cd 9.072846 11.659948 6.011874 5.931719 9.073827 37 Te 8.961649 10.168670 5.180228 5.155046 7.492137 16 17 18 19 20 16 Te 0.000000 17 H 7.537442 0.000000 18 Te 4.713337 8.706394 0.000000 19 H 9.197235 2.553447 9.581137 0.000000 20 Cd 5.651069 6.425848 2.972642 6.886549 0.000000 21 H 10.361131 3.096281 10.602942 1.753580 7.842066 22 Cd 2.961960 4.651771 5.598945 6.312559 4.845129 23 H 11.629350 4.692425 12.890538 3.574452 10.356649 24 Te 8.738009 9.078405 10.092855 11.416700 9.972968 25 Te 5.404315 7.737637 8.760818 10.224655 8.954059 26 Te 8.773582 10.101477 5.413662 11.038528 5.602743 27 Te 10.111430 10.278756 8.766241 11.852431 8.596182 28 Cd 5.579854 4.847546 8.476092 7.379842 7.683338 29 Cd 8.839274 6.777912 9.859492 8.953375 8.863222 30 Cd 9.938375 8.015592 8.890688 9.414311 7.739992 31 Cd 8.537567 7.768612 5.574990 8.348475 4.131962 32 Cd 2.890936 7.024026 7.116394 9.215135 7.452146 33 Cd 7.109113 9.274757 2.884796 9.970759 3.436811 34 Te 4.613240 4.869702 8.306743 6.972149 7.579818 35 Te 8.355921 8.139729 4.612863 8.116208 2.867448 36 Cd 9.936113 9.609649 9.940279 11.579622 9.614345 37 Te 11.126969 8.520396 11.120023 10.222684 9.967997 21 22 23 24 25 21 H 0.000000 22 Cd 7.496523 0.000000 23 H 3.491965 8.680035 0.000000 24 Te 11.218159 8.561424 13.170623 0.000000 25 Te 10.664828 5.584375 11.762593 4.669503 0.000000 26 Te 11.251329 8.959612 14.386321 8.751189 10.100873 27 Te 11.557508 10.003127 14.532594 5.401086 8.743921 28 Cd 7.755633 4.132836 8.814445 5.517570 2.984254 29 Cd 8.499944 7.682387 10.604606 2.987277 5.530037 30 Cd 8.871187 8.958859 11.913442 5.571474 8.520287 31 Cd 8.459186 7.742346 11.719757 8.861578 9.890436 32 Cd 10.099730 3.439606 11.016476 7.068576 2.867786 33 Cd 10.605505 7.414374 13.461430 9.911967 9.924373 34 Te 7.912013 2.859182 8.218494 8.263607 4.572583 35 Te 8.680814 7.608943 11.684733 11.141513 11.154365 36 Cd 11.177062 9.615538 13.721385 2.874022 7.074561 37 Te 9.419560 9.984251 11.983083 4.582503 8.268813 26 27 28 29 30 26 Te 0.000000 27 Te 4.703993 0.000000 28 Cd 9.840679 8.819538 0.000000 29 Cd 8.492637 5.589787 4.625325 0.000000 30 Cd 5.565142 2.981140 7.608617 4.117740 0.000000 31 Cd 2.984372 5.595532 8.754084 7.611843 4.728808 32 Cd 9.953662 9.940716 3.469823 7.317329 9.563771 33 Cd 2.872200 7.090240 9.465887 9.480611 7.348159 34 Te 11.134353 11.131000 2.898496 7.444253 9.927001 35 Te 4.602852 8.333110 9.873416 9.884427 7.533364 36 Cd 7.099292 2.882566 7.297617 3.466992 3.439968 37 Te 8.293015 4.609503 7.430109 2.892595 2.874747 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.548810 0.000000 33 Cd 3.434266 8.964388 0.000000 34 Te 9.902556 3.019444 10.005769 0.000000 35 Te 2.889779 10.061566 3.024159 10.211985 0.000000 36 Cd 7.361163 8.944222 8.940705 9.990699 10.031569 37 Te 7.493043 9.994396 9.982697 10.145910 10.181037 36 37 36 Cd 0.000000 37 Te 3.015038 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.144645 -0.035353 2.066278 2 16 0 0.853672 0.950826 4.624556 3 52 0 -0.284918 -0.030255 -1.592618 4 6 0 2.332643 -0.019940 5.294103 5 48 0 1.377218 2.195274 -2.389459 6 6 0 2.831264 0.585686 6.615409 7 48 0 0.670277 -2.654050 -2.330934 8 6 0 4.057064 -0.131375 7.141205 9 48 0 -3.142038 0.370471 -1.766972 10 8 0 4.386621 0.311085 8.414408 11 52 0 2.071242 2.401172 1.953667 12 8 0 4.728635 -0.991536 6.553035 13 52 0 1.311794 -2.767803 2.264004 14 52 0 -2.731439 0.420819 2.629352 15 1 0 2.016714 -1.060899 5.420862 16 52 0 4.238097 2.024121 -2.633185 17 1 0 3.124066 -0.007908 4.539180 18 52 0 0.570474 4.944905 -2.150372 19 1 0 3.091328 1.645877 6.484435 20 48 0 0.461911 4.474775 0.782850 21 1 0 2.053421 0.559417 7.388535 22 48 0 4.245100 1.489799 0.280174 23 1 0 5.188406 -0.155142 8.750554 24 52 0 -0.843780 -5.044915 -1.887498 25 52 0 3.459647 -3.320538 -2.445438 26 52 0 -4.414895 2.935355 -1.505745 27 52 0 -5.075170 -1.721245 -1.418154 28 48 0 3.503549 -2.572693 0.443259 29 48 0 -0.749259 -4.302505 1.004511 30 48 0 -4.010938 -1.815077 1.364974 31 48 0 -3.310904 2.860580 1.265913 32 48 0 4.787313 -0.786867 -2.240478 33 48 0 -2.200925 4.760113 -1.371112 34 52 0 5.839776 -0.863246 0.588572 35 52 0 -2.109854 5.471675 1.566731 36 48 0 -3.453493 -4.089769 -1.154631 37 52 0 -3.509023 -4.609711 1.814718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0111177 0.0109308 0.0080128 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3412.5306978733 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13258 LenP2D= 33053. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.43999232 A.U. after 14 cycles Convg = 0.8394D-08 -V/T = 2.2142 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13258 LenP2D= 33053. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.001036141 0.000358832 -0.001143266 2 16 -0.000622042 -0.001123415 -0.000594702 3 52 0.000317942 0.000238437 -0.000811381 4 6 0.000472599 0.002207216 -0.002287930 5 48 0.000967349 -0.000229981 0.000388738 6 6 0.000217280 -0.001448824 0.000772808 7 48 -0.000410184 0.000948306 0.000671419 8 6 0.000820866 0.000326666 0.000410364 9 48 -0.000302789 -0.001291179 0.001661773 10 8 -0.000468919 0.001206029 -0.002051177 11 52 -0.000046550 0.001015739 -0.000233712 12 8 -0.000582643 0.000264702 0.000481769 13 52 0.000345031 -0.001228519 -0.001195489 14 52 -0.001006240 0.000313732 -0.002151657 15 1 0.000518998 -0.000674473 0.000491547 16 52 -0.000267944 0.001188092 -0.000524796 17 1 -0.000188390 -0.000222458 0.000496256 18 52 -0.000545780 -0.000983718 -0.000825563 19 1 -0.000648826 0.000356765 0.000240523 20 48 0.000678455 0.000683785 0.000530353 21 1 0.000118681 0.000317687 0.000293282 22 48 0.000287730 -0.001810489 0.000326970 23 1 0.000350975 -0.001285205 0.000605333 24 52 -0.000913180 -0.000326191 -0.000728446 25 52 0.000430444 0.000189154 -0.000781852 26 52 0.000941847 0.000001281 -0.001188259 27 52 -0.001081836 0.000996896 -0.000795744 28 48 -0.000370899 0.000709728 0.001020836 29 48 0.000146131 0.000606282 0.001223676 30 48 0.001853484 -0.001419867 0.000598376 31 48 -0.001096594 0.000045196 0.001343510 32 48 0.000147442 -0.000426974 -0.000656758 33 48 0.000152201 -0.000235961 0.000091465 34 52 0.000013528 0.000212748 0.001503141 35 52 0.000199461 0.000416239 0.001683714 36 48 -0.000030380 -0.000475751 -0.000423218 37 52 0.000638894 0.000579495 0.001558098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002287930 RMS 0.000875127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001645238 RMS 0.000530593 Search for a local minimum. Step number 19 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 DE= -1.46D-03 DEPred=-1.18D-03 R= 1.24D+00 SS= 1.41D+00 RLast= 2.92D-01 DXNew= 4.0092D+00 8.7670D-01 Trust test= 1.24D+00 RLast= 2.92D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00427 0.00489 0.00658 Eigenvalues --- 0.00960 0.01127 0.01195 0.01292 0.01456 Eigenvalues --- 0.01535 0.01868 0.01911 0.02238 0.02319 Eigenvalues --- 0.02385 0.02535 0.02664 0.02686 0.02809 Eigenvalues --- 0.03378 0.03397 0.03458 0.03687 0.04026 Eigenvalues --- 0.04691 0.04793 0.05092 0.05177 0.05228 Eigenvalues --- 0.05307 0.05548 0.05718 0.05749 0.05853 Eigenvalues --- 0.06286 0.06376 0.06480 0.06613 0.06664 Eigenvalues --- 0.06679 0.06828 0.06923 0.06982 0.07045 Eigenvalues --- 0.07116 0.07240 0.07301 0.07411 0.07568 Eigenvalues --- 0.07587 0.07693 0.07746 0.07831 0.07886 Eigenvalues --- 0.07965 0.08148 0.08174 0.08315 0.08363 Eigenvalues --- 0.08398 0.08448 0.08560 0.08928 0.09355 Eigenvalues --- 0.09473 0.09573 0.09964 0.10357 0.10438 Eigenvalues --- 0.10688 0.11227 0.11341 0.11566 0.11932 Eigenvalues --- 0.12283 0.12336 0.12906 0.13056 0.13197 Eigenvalues --- 0.13786 0.14657 0.15661 0.15743 0.16297 Eigenvalues --- 0.16478 0.16630 0.17234 0.18672 0.18752 Eigenvalues --- 0.22001 0.22148 0.22604 0.25197 0.25545 Eigenvalues --- 0.26273 0.28447 0.30041 0.36427 0.37237 Eigenvalues --- 0.37257 0.37323 0.47587 0.54584 0.82908 RFO step: Lambda=-1.68370610D-03 EMin= 2.31135037D-03 Quartic linear search produced a step of 0.40349. Iteration 1 RMS(Cart)= 0.05442237 RMS(Int)= 0.00077236 Iteration 2 RMS(Cart)= 0.00176680 RMS(Int)= 0.00018764 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00018764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.35165 0.00113 0.00387 0.01368 0.01755 5.36920 R2 6.96181 0.00164 0.01602 0.05566 0.07131 7.03312 R3 5.87371 0.00001 0.00352 0.01399 0.01758 5.89129 R4 5.62733 -0.00071 -0.00062 -0.01242 -0.01299 5.61434 R5 5.60488 0.00010 -0.00004 0.00693 0.00693 5.61182 R6 3.57455 0.00116 -0.00010 0.01646 0.01636 3.59091 R7 5.46083 0.00103 0.00506 0.01876 0.02389 5.48472 R8 5.45794 0.00130 0.00514 0.02390 0.02909 5.48703 R9 5.46197 0.00147 0.00653 0.02486 0.03167 5.49364 R10 2.90383 -0.00075 -0.00023 -0.00001 -0.00023 2.90359 R11 2.06964 -0.00067 -0.00154 0.00078 -0.00076 2.06888 R12 2.06699 -0.00003 -0.00045 0.00177 0.00132 2.06831 R13 5.43549 0.00035 -0.00012 0.00060 0.00049 5.43598 R14 5.43390 0.00020 -0.00051 -0.00207 -0.00264 5.43126 R15 2.86169 0.00071 0.00242 -0.00076 0.00166 2.86335 R16 2.07766 -0.00076 -0.00221 0.00022 -0.00199 2.07568 R17 2.07307 -0.00040 -0.00056 0.00168 0.00113 2.07420 R18 5.41308 0.00027 0.00041 -0.00103 -0.00074 5.41234 R19 5.42384 0.00020 0.00048 -0.00222 -0.00180 5.42204 R20 2.62218 0.00142 0.00543 -0.00128 0.00415 2.62633 R21 2.34267 0.00047 0.00168 -0.00192 -0.00023 2.34244 R22 5.43343 0.00005 -0.00144 -0.00703 -0.00847 5.42495 R23 5.42254 0.00023 -0.00117 -0.00296 -0.00409 5.41845 R24 1.86425 -0.00141 -0.00177 -0.00057 -0.00234 1.86192 R25 5.43131 0.00024 0.00196 0.00865 0.01053 5.44183 R26 5.46286 -0.00068 -0.00075 -0.01400 -0.01475 5.44811 R27 5.39714 0.00055 0.00343 0.01974 0.02326 5.42040 R28 5.40791 0.00051 0.00259 0.01798 0.02056 5.42847 R29 5.42289 -0.00043 -0.00085 -0.01128 -0.01192 5.41097 R30 5.39390 0.00041 0.00362 0.01513 0.01897 5.41287 R31 5.59729 -0.00086 -0.00247 -0.02456 -0.02699 5.57031 R32 5.46308 -0.00037 0.00046 0.00279 0.00322 5.46630 R33 5.61748 -0.00090 0.00025 -0.01607 -0.01582 5.60166 R34 5.45147 -0.00037 0.00385 0.00818 0.01197 5.46344 R35 5.41869 -0.00005 0.00242 0.01155 0.01382 5.43251 R36 5.40307 0.00044 0.00442 0.01471 0.01904 5.42211 R37 5.64514 -0.00120 0.00024 -0.02112 -0.02087 5.62426 R38 5.43111 0.00002 0.00476 0.01366 0.01822 5.44934 R39 5.63942 -0.00103 -0.00212 -0.02523 -0.02729 5.61213 R40 5.41933 0.00010 0.00228 0.01120 0.01341 5.43274 R41 5.63965 -0.00066 0.00199 -0.00977 -0.00767 5.63197 R42 5.42767 -0.00037 0.00397 0.00855 0.01247 5.44014 R43 5.63354 -0.00084 0.00156 -0.01397 -0.01225 5.62128 R44 5.44726 -0.00045 0.00281 0.00453 0.00719 5.45445 R45 5.47736 -0.00012 0.00151 0.00611 0.00760 5.48497 R46 5.46621 -0.00041 0.00187 0.00504 0.00690 5.47311 R47 5.43248 0.00043 0.00584 0.01944 0.02539 5.45788 R48 5.46089 0.00008 0.00228 0.01251 0.01481 5.47570 A1 2.75422 0.00005 -0.00036 -0.00467 -0.00517 2.74905 A2 1.16426 0.00036 0.00065 0.00520 0.00591 1.17017 A3 1.73293 0.00005 -0.00156 0.00289 0.00114 1.73407 A4 1.58852 -0.00004 0.00321 0.00717 0.01056 1.59907 A5 1.60601 -0.00031 -0.00244 -0.01191 -0.01431 1.59170 A6 1.68395 -0.00011 -0.00130 -0.00580 -0.00714 1.67682 A7 1.64614 0.00003 0.00067 0.00090 0.00150 1.64764 A8 2.07004 -0.00010 0.00085 -0.00058 0.00006 2.07009 A9 2.07987 0.00012 -0.00155 0.00065 -0.00089 2.07897 A10 2.10434 0.00008 0.00147 0.00419 0.00565 2.10999 A11 1.91431 -0.00016 -0.00108 -0.00129 -0.00236 1.91194 A12 1.78019 0.00025 0.00222 0.01180 0.01405 1.79424 A13 1.78653 0.00007 0.00182 0.00813 0.01003 1.79656 A14 1.74707 0.00033 0.00365 0.01934 0.02307 1.77014 A15 2.02520 -0.00007 -0.00109 -0.00601 -0.00750 2.01769 A16 2.03215 -0.00021 -0.00217 -0.01058 -0.01314 2.01901 A17 2.02356 -0.00015 -0.00169 -0.00904 -0.01117 2.01238 A18 1.93457 -0.00006 0.00032 -0.00032 0.00001 1.93458 A19 1.87886 -0.00052 -0.00298 -0.00694 -0.00992 1.86894 A20 1.89208 -0.00029 -0.00282 -0.00037 -0.00320 1.88888 A21 1.94839 0.00057 0.00334 0.00388 0.00719 1.95558 A22 1.93301 0.00047 0.00183 0.00374 0.00555 1.93856 A23 1.87450 -0.00022 0.00005 -0.00037 -0.00040 1.87410 A24 2.15272 -0.00026 -0.00119 -0.00606 -0.00736 2.14536 A25 2.15572 -0.00018 0.00000 -0.00302 -0.00320 2.15252 A26 1.92090 0.00040 -0.00015 0.00239 0.00218 1.92308 A27 1.95475 -0.00007 0.00236 -0.00220 0.00016 1.95491 A28 1.93304 -0.00013 0.00031 -0.00220 -0.00189 1.93115 A29 1.94602 -0.00002 -0.00104 -0.00027 -0.00131 1.94470 A30 1.88231 0.00011 -0.00236 0.00300 0.00064 1.88294 A31 1.89433 0.00003 -0.00017 -0.00121 -0.00139 1.89294 A32 1.84914 0.00010 0.00077 0.00329 0.00405 1.85319 A33 2.14583 -0.00015 -0.00089 -0.00552 -0.00655 2.13928 A34 2.14428 -0.00023 -0.00147 -0.00624 -0.00772 2.13656 A35 1.90291 0.00033 0.00032 0.00314 0.00321 1.90612 A36 1.93890 0.00034 0.00276 -0.00436 -0.00160 1.93730 A37 2.21720 -0.00061 -0.00410 0.00174 -0.00236 2.21484 A38 2.12695 0.00027 0.00138 0.00259 0.00398 2.13092 A39 2.16012 -0.00033 -0.00068 -0.00603 -0.00747 2.15265 A40 2.16222 -0.00037 -0.00097 -0.00763 -0.00952 2.15270 A41 1.91876 0.00057 -0.00155 -0.00235 -0.00470 1.91406 A42 1.93369 0.00022 0.00450 -0.00013 0.00437 1.93806 A43 1.80621 0.00002 0.00140 0.00283 0.00427 1.81049 A44 1.81311 0.00025 0.00031 0.00408 0.00450 1.81761 A45 1.99621 -0.00102 -0.00398 -0.01865 -0.02273 1.97348 A46 1.76783 0.00020 0.00116 0.00619 0.00740 1.77523 A47 1.75238 0.00001 0.00023 0.00107 0.00139 1.75377 A48 1.88468 -0.00112 -0.00483 -0.02374 -0.02859 1.85609 A49 1.80172 -0.00007 -0.00268 -0.00869 -0.01146 1.79026 A50 1.81073 -0.00007 -0.00054 -0.00536 -0.00612 1.80462 A51 1.94443 -0.00165 -0.00720 -0.03342 -0.04108 1.90335 A52 1.50048 -0.00032 0.00019 -0.00055 -0.00039 1.50009 A53 1.80833 0.00017 -0.00145 0.00618 0.00457 1.81290 A54 1.25616 0.00005 -0.00546 -0.00297 -0.00847 1.24770 A55 1.51182 -0.00050 -0.00006 -0.00116 -0.00131 1.51052 A56 1.80363 0.00024 0.00020 0.00822 0.00823 1.81187 A57 1.25375 0.00026 0.00092 0.01367 0.01470 1.26845 A58 2.08934 0.00106 0.00279 0.01486 0.01775 2.10709 A59 2.26746 0.00007 0.00035 -0.00223 -0.00193 2.26553 A60 1.82091 -0.00121 -0.00307 -0.01241 -0.01550 1.80541 A61 2.10685 0.00095 0.00344 0.01821 0.02179 2.12864 A62 2.23499 0.00010 0.00168 0.00275 0.00436 2.23935 A63 1.82955 -0.00109 -0.00528 -0.01863 -0.02394 1.80560 A64 1.49644 -0.00045 0.00021 0.00023 0.00041 1.49685 A65 1.81526 0.00005 -0.00063 0.00538 0.00457 1.81984 A66 1.26534 0.00012 -0.00013 0.00634 0.00613 1.27147 A67 1.48819 -0.00019 0.00099 0.00343 0.00436 1.49255 A68 1.81514 0.00012 -0.00133 0.00560 0.00403 1.81917 A69 1.26884 0.00009 -0.00534 -0.00170 -0.00714 1.26170 A70 1.46888 -0.00040 0.00155 0.00639 0.00801 1.47689 A71 1.80262 0.00035 0.00069 0.01059 0.01106 1.81368 A72 1.25270 0.00042 0.00127 0.01498 0.01660 1.26929 A73 1.46654 -0.00038 0.00144 0.00741 0.00909 1.47563 A74 1.80397 0.00026 -0.00035 0.00773 0.00723 1.81120 A75 1.25345 0.00026 0.00063 0.00832 0.00921 1.26266 A76 2.20023 0.00081 0.00355 0.01596 0.01958 2.21981 A77 2.24833 0.00011 0.00065 -0.00121 -0.00058 2.24775 A78 1.78051 -0.00101 -0.00495 -0.01680 -0.02180 1.75871 A79 2.19216 0.00110 0.00359 0.01785 0.02151 2.21367 A80 2.24058 0.00009 -0.00147 -0.00675 -0.00823 2.23235 A81 1.78706 -0.00121 -0.00203 -0.01065 -0.01270 1.77436 A82 2.14836 0.00155 0.00581 0.02860 0.03437 2.18272 A83 2.22769 -0.00008 0.00045 -0.00190 -0.00150 2.22619 A84 1.81211 -0.00148 -0.00397 -0.01731 -0.02151 1.79060 A85 2.14140 0.00147 0.00545 0.02716 0.03265 2.17405 A86 2.26299 -0.00015 0.00020 -0.00506 -0.00478 2.25821 A87 1.80060 -0.00139 -0.00410 -0.01586 -0.02020 1.78040 A88 2.43627 -0.00002 -0.00071 -0.01049 -0.01152 2.42475 A89 2.44739 -0.00019 -0.00008 -0.00689 -0.00738 2.44001 A90 1.60122 0.00032 0.00190 0.00464 0.00642 1.60764 A91 1.60097 0.00060 -0.00023 0.00256 0.00229 1.60327 A92 2.43504 0.00002 0.00099 -0.00492 -0.00404 2.43100 A93 1.59031 0.00053 0.00004 0.00092 0.00103 1.59134 D1 -1.94975 0.00038 -0.03534 0.13308 0.09765 -1.85210 D2 -1.64448 0.00044 -0.04857 0.11135 0.06290 -1.58158 D3 0.40178 0.00029 -0.04703 0.10938 0.06230 0.46408 D4 2.51746 0.00037 -0.04507 0.11544 0.07040 2.58786 D5 0.27563 -0.00001 -0.01161 -0.02082 -0.03227 0.24335 D6 2.37690 0.00003 -0.01129 -0.01985 -0.03115 2.34575 D7 -1.81891 0.00001 -0.01125 -0.02007 -0.03132 -1.85023 D8 -0.00424 -0.00011 0.00038 -0.00153 -0.00109 -0.00533 D9 2.09703 -0.00007 0.00070 -0.00056 0.00004 2.09707 D10 -2.09877 -0.00008 0.00075 -0.00077 -0.00014 -2.09891 D11 -2.08270 0.00005 0.00003 0.00144 0.00154 -2.08116 D12 0.01857 0.00009 0.00035 0.00241 0.00267 0.02124 D13 2.10595 0.00008 0.00040 0.00219 0.00250 2.10844 D14 2.08062 -0.00002 -0.00138 -0.00207 -0.00336 2.07726 D15 -2.10130 0.00003 -0.00106 -0.00110 -0.00223 -2.10353 D16 -0.01392 0.00001 -0.00101 -0.00132 -0.00240 -0.01632 D17 -1.97246 -0.00052 -0.00694 -0.01483 -0.02193 -1.99439 D18 2.22041 0.00051 -0.00323 0.00300 -0.00033 2.22008 D19 1.05528 -0.00052 -0.00226 -0.00821 -0.01051 1.04477 D20 -1.03503 0.00050 0.00144 0.00963 0.01109 -1.02394 D21 2.77453 -0.00083 -0.00500 -0.02154 -0.02661 2.74792 D22 0.68422 0.00019 -0.00130 -0.00371 -0.00501 0.67921 D23 -0.62163 -0.00039 -0.00150 -0.00257 -0.00409 -0.62572 D24 -2.71194 0.00063 0.00220 0.01527 0.01751 -2.69443 D25 -1.91697 -0.00056 0.00095 -0.00316 -0.00214 -1.91911 D26 2.43062 0.00057 0.00567 0.01990 0.02565 2.45627 D27 0.95114 -0.00054 -0.00255 -0.01277 -0.01525 0.93589 D28 -0.98446 0.00059 0.00217 0.01029 0.01254 -0.97192 D29 -0.72217 -0.00011 0.00084 0.00429 0.00519 -0.71698 D30 -2.65776 0.00102 0.00556 0.02735 0.03298 -2.62479 D31 2.67767 -0.00056 -0.00224 -0.01442 -0.01675 2.66093 D32 0.74208 0.00057 0.00248 0.00865 0.01105 0.75312 D33 -2.49514 -0.00087 -0.00309 -0.02174 -0.02479 -2.51994 D34 1.75771 0.00100 0.00611 0.02041 0.02654 1.78425 D35 1.02277 -0.00091 -0.00363 -0.01894 -0.02262 1.00015 D36 -1.00756 0.00095 0.00557 0.02321 0.02871 -0.97885 D37 2.67623 -0.00123 -0.00625 -0.03207 -0.03836 2.63787 D38 0.64589 0.00063 0.00296 0.01008 0.01298 0.65887 D39 -0.72505 -0.00082 -0.00279 -0.01344 -0.01617 -0.74122 D40 -2.75539 0.00104 0.00642 0.02872 0.03516 -2.72022 D41 3.03996 -0.00008 -0.00772 -0.02103 -0.02875 3.01121 D42 -1.10776 0.00025 -0.00534 -0.02096 -0.02633 -1.13409 D43 0.91491 -0.00044 -0.00835 -0.02523 -0.03355 0.88136 D44 1.39098 -0.00010 -0.00288 -0.01227 -0.01516 1.37582 D45 -1.36918 -0.00004 0.00182 0.01012 0.01191 -1.35727 D46 -0.53458 -0.00030 -0.00593 -0.02654 -0.03237 -0.56695 D47 2.98844 -0.00024 -0.00123 -0.00415 -0.00530 2.98314 D48 -3.01057 0.00036 0.00192 0.01347 0.01519 -2.99539 D49 0.51245 0.00042 0.00661 0.03587 0.04226 0.55471 D50 1.31211 -0.00003 -0.00272 -0.01144 -0.01411 1.29800 D51 -1.33692 0.00002 0.00251 0.00994 0.01249 -1.32443 D52 -3.04923 0.00028 0.00056 0.00498 0.00546 -3.04378 D53 0.58492 0.00033 0.00579 0.02635 0.03205 0.61698 D54 -0.56994 -0.00040 -0.00744 -0.03544 -0.04268 -0.61262 D55 3.06422 -0.00035 -0.00221 -0.01406 -0.01608 3.04814 D56 1.40528 -0.00011 -0.00565 -0.02755 -0.03313 1.37215 D57 -1.39745 0.00030 0.00786 0.03556 0.04329 -1.35416 D58 -0.49583 -0.00052 -0.00963 -0.04894 -0.05824 -0.55407 D59 2.98462 -0.00011 0.00389 0.01416 0.01818 3.00280 D60 -2.97245 0.00011 -0.00201 -0.01013 -0.01223 -2.98469 D61 0.50800 0.00053 0.01151 0.05298 0.06418 0.57219 D62 -3.09385 -0.00009 0.00062 -0.00745 -0.00683 -3.10068 D63 -0.99180 -0.00009 -0.00058 -0.00664 -0.00722 -0.99902 D64 1.06271 -0.00007 -0.00009 -0.00412 -0.00421 1.05850 D65 1.09490 0.00023 0.00195 -0.00103 0.00093 1.09583 D66 -3.08623 0.00023 0.00074 -0.00022 0.00054 -3.08569 D67 -1.03172 0.00026 0.00124 0.00230 0.00355 -1.02817 D68 -0.99297 -0.00018 -0.00150 -0.00565 -0.00717 -1.00013 D69 1.10908 -0.00018 -0.00271 -0.00483 -0.00756 1.10153 D70 -3.11960 -0.00016 -0.00221 -0.00232 -0.00455 -3.12414 D71 -1.11051 0.00005 0.00249 0.01265 0.01509 -1.09542 D72 0.11736 -0.00001 -0.00292 0.00840 0.00540 0.12276 D73 1.69435 -0.00009 -0.00159 -0.00791 -0.00960 1.68475 D74 2.92222 -0.00016 -0.00700 -0.01215 -0.01929 2.90293 D75 1.09349 0.00004 -0.00268 -0.01186 -0.01457 1.07892 D76 -0.13574 -0.00006 -0.00359 -0.02452 -0.02827 -0.16401 D77 -1.71068 0.00020 0.00168 0.00944 0.01120 -1.69948 D78 -2.93991 0.00010 0.00076 -0.00323 -0.00250 -2.94240 D79 -3.00419 0.00006 0.00027 -0.02045 -0.02018 -3.02437 D80 0.15491 -0.00021 -0.00255 -0.01871 -0.02126 0.13364 D81 1.14770 0.00020 -0.00001 -0.01834 -0.01835 1.12935 D82 -1.97639 -0.00008 -0.00283 -0.01660 -0.01943 -1.99583 D83 -0.84821 0.00001 0.00040 -0.02311 -0.02272 -0.87092 D84 2.31089 -0.00027 -0.00243 -0.02138 -0.02380 2.28709 D85 -1.04173 -0.00001 0.00253 0.01072 0.01327 -1.02846 D86 0.19341 -0.00002 0.00256 0.01651 0.01904 0.21245 D87 1.66620 -0.00017 -0.00247 -0.01009 -0.01262 1.65358 D88 2.90134 -0.00018 -0.00243 -0.00430 -0.00685 2.89449 D89 1.03767 -0.00001 -0.00192 -0.01004 -0.01194 1.02572 D90 -0.19874 -0.00002 0.00314 -0.00829 -0.00506 -0.20381 D91 -1.67073 0.00013 0.00290 0.01053 0.01355 -1.65717 D92 -2.90714 0.00011 0.00796 0.01229 0.02043 -2.88671 D93 -3.13610 0.00020 -0.02375 0.02520 0.00143 -3.13467 D94 -0.01096 0.00045 -0.02119 0.02356 0.00238 -0.00857 D95 -1.10880 -0.00001 0.00688 0.03035 0.03695 -1.07185 D96 0.10743 0.00025 0.00852 0.04578 0.05455 0.16198 D97 1.73486 -0.00051 -0.00493 -0.02595 -0.03116 1.70370 D98 2.95109 -0.00026 -0.00329 -0.01051 -0.01357 2.93753 D99 1.12561 -0.00012 -0.00786 -0.03497 -0.04243 1.08318 D100 -0.09047 -0.00022 -0.00901 -0.04430 -0.05334 -0.14381 D101 -1.71762 0.00038 0.00392 0.02107 0.02526 -1.69236 D102 -2.93370 0.00027 0.00277 0.01174 0.01436 -2.91934 D103 -1.64992 -0.00019 -0.00151 -0.00847 -0.01007 -1.65999 D104 0.93488 -0.00071 -0.00215 -0.01089 -0.01306 0.92181 D105 0.31021 -0.00034 -0.00209 -0.01028 -0.01235 0.29786 D106 2.89501 -0.00086 -0.00272 -0.01269 -0.01535 2.87966 D107 1.63437 0.00005 0.00193 0.00794 0.00986 1.64423 D108 -0.93935 0.00043 0.00381 0.00751 0.01122 -0.92814 D109 -0.32164 0.00034 0.00187 0.01057 0.01239 -0.30926 D110 -2.89537 0.00071 0.00376 0.01014 0.01374 -2.88163 D111 -1.62717 0.00002 0.00036 0.00024 0.00069 -1.62648 D112 1.10282 -0.00047 -0.00343 -0.01068 -0.01403 1.08879 D113 0.20500 -0.00023 -0.00035 -0.00314 -0.00340 0.20160 D114 2.93499 -0.00072 -0.00414 -0.01406 -0.01812 2.91687 D115 1.62864 0.00022 0.00129 0.00593 0.00737 1.63602 D116 -1.07030 0.00058 0.00138 0.00659 0.00811 -1.06219 D117 -0.21437 0.00032 0.00130 0.00545 0.00679 -0.20758 D118 -2.91331 0.00068 0.00139 0.00612 0.00753 -2.90578 D119 -1.63068 0.00025 -0.00221 -0.00637 -0.00923 -1.63992 D120 0.98080 -0.00015 0.00263 0.01399 0.01652 0.99732 D121 0.30237 -0.00053 -0.00720 -0.03031 -0.03711 0.26526 D122 2.91385 -0.00093 -0.00235 -0.00995 -0.01135 2.90250 D123 1.64168 -0.00034 -0.00013 0.00042 0.00073 1.64241 D124 -1.01278 0.00019 -0.00372 -0.01483 -0.01853 -1.03131 D125 -0.28563 0.00045 0.00624 0.02674 0.03253 -0.25310 D126 -2.94008 0.00097 0.00265 0.01149 0.01327 -2.92681 D127 -0.42905 0.00019 -0.00053 -0.00247 -0.00308 -0.43213 D128 2.25908 0.00008 -0.00063 0.00131 0.00047 2.25955 D129 -2.27426 -0.00010 0.00019 -0.00974 -0.00952 -2.28378 D130 0.41386 -0.00021 0.00008 -0.00595 -0.00596 0.40790 D131 0.39729 0.00049 0.01807 0.01125 0.02926 0.42655 D132 1.81265 0.00009 0.01717 0.00750 0.02459 1.83723 D133 0.44147 -0.00010 0.00090 0.00256 0.00361 0.44508 D134 -2.26851 0.00011 0.00087 0.00375 0.00480 -2.26370 D135 2.27801 0.00029 0.00100 0.00966 0.01060 2.28861 D136 -0.43196 0.00050 0.00096 0.01084 0.01179 -0.42017 D137 -0.40366 -0.00030 0.00426 0.03884 0.04306 -0.36061 D138 -1.83242 0.00026 0.00413 0.03920 0.04317 -1.78926 D139 -1.02779 0.00092 0.00332 0.00695 0.01035 -1.01744 D140 1.62027 0.00096 0.00405 0.01114 0.01536 1.63563 D141 1.02299 -0.00077 -0.00409 -0.00767 -0.01182 1.01117 D142 -1.61986 -0.00092 -0.00436 -0.01662 -0.02108 -1.64094 D143 -0.48611 0.00000 -0.00084 -0.00157 -0.00264 -0.48875 D144 2.30452 -0.00016 -0.00118 -0.00318 -0.00459 2.29993 D145 -2.33859 -0.00019 -0.00013 -0.00614 -0.00632 -2.34491 D146 0.45204 -0.00035 -0.00046 -0.00775 -0.00827 0.44376 D147 0.37253 0.00052 -0.00065 -0.01899 -0.01964 0.35290 D148 1.78371 0.00005 -0.00023 -0.01875 -0.01895 1.76476 D149 0.50048 -0.00018 -0.00065 -0.00226 -0.00288 0.49760 D150 -2.31676 0.00009 0.00174 0.00528 0.00708 -2.30968 D151 2.35511 -0.00001 -0.00145 0.00279 0.00113 2.35624 D152 -0.46213 0.00027 0.00094 0.01033 0.01109 -0.45104 D153 -0.35777 -0.00046 -0.01810 -0.01101 -0.02905 -0.38683 D154 -1.76106 -0.00023 -0.01801 -0.01222 -0.03015 -1.79121 D155 -0.44957 0.00021 -0.00339 -0.01332 -0.01722 -0.46679 D156 2.31291 -0.00011 -0.00023 -0.00205 -0.00249 2.31043 D157 -2.30086 -0.00024 -0.00329 -0.01929 -0.02288 -2.32374 D158 0.46162 -0.00055 -0.00013 -0.00801 -0.00815 0.45347 D159 0.41711 0.00020 -0.00664 -0.04908 -0.05584 0.36127 D160 1.79900 -0.00024 -0.00482 -0.04157 -0.04611 1.75289 D161 0.42837 -0.00013 0.00459 0.01708 0.02242 0.45080 D162 -2.28818 0.00005 0.00023 0.00009 0.00081 -2.28738 D163 2.28183 0.00024 0.00355 0.02091 0.02500 2.30682 D164 -0.43473 0.00041 -0.00082 0.00392 0.00338 -0.43135 D165 -0.42204 -0.00041 0.00371 0.03210 0.03599 -0.38605 D166 -1.80108 0.00002 0.00180 0.02438 0.02592 -1.77516 D167 -1.14439 0.00092 0.00507 0.01479 0.01978 -1.12461 D168 1.66020 0.00081 0.00328 0.01135 0.01479 1.67500 D169 1.12374 -0.00100 -0.00188 -0.00658 -0.00857 1.11517 D170 -1.65325 -0.00111 -0.00296 -0.01182 -0.01496 -1.66821 D171 -1.04607 0.00066 -0.00251 -0.01323 -0.01574 -1.06180 D172 1.64409 0.00099 0.00385 0.01472 0.01838 1.66248 D173 1.07227 -0.00067 0.00063 0.00987 0.01050 1.08278 D174 -1.65281 -0.00080 -0.00437 -0.01222 -0.01654 -1.66934 Item Value Threshold Converged? Maximum Force 0.001645 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.375226 0.001800 NO RMS Displacement 0.054099 0.001200 NO Predicted change in Energy=-1.081555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.702861 -0.105691 -1.166430 2 16 0 -4.310840 -0.478108 -3.955759 3 52 0 -3.814921 0.006154 2.446132 4 6 0 -4.259344 1.212492 -4.821832 5 48 0 -0.913691 -0.060030 2.397646 6 6 0 -3.864897 1.058334 -6.298832 7 48 0 -4.998480 2.506199 3.329269 8 6 0 -3.760231 2.396808 -7.001272 9 48 0 -5.113647 -2.400250 3.432950 10 8 0 -3.551603 2.228612 -8.364983 11 52 0 -1.692018 -0.185221 -1.971128 12 8 0 -3.825817 3.518839 -6.478524 13 52 0 -6.121811 2.503941 -1.222356 14 52 0 -6.209131 -2.655985 -0.952094 15 1 0 -5.250200 1.663471 -4.706016 16 52 0 0.693368 2.254280 1.817875 17 1 0 -3.546206 1.848770 -4.288430 18 52 0 0.603909 -2.459057 1.948205 19 1 0 -2.893955 0.552864 -6.389681 20 48 0 -0.709396 -2.578545 -0.706573 21 1 0 -4.586124 0.435493 -6.843500 22 48 0 -0.594898 2.225857 -0.833233 23 1 0 -3.477151 3.098604 -8.821442 24 52 0 -7.818412 2.825691 3.715144 25 52 0 -3.833078 5.057596 2.725415 26 52 0 -4.024627 -5.034297 3.090756 27 52 0 -7.931463 -2.578408 3.932648 28 48 0 -4.144770 4.265503 -0.119795 29 48 0 -8.072089 2.082840 0.844294 30 48 0 -8.194460 -2.043690 1.018289 31 48 0 -4.296166 -4.463620 0.178223 32 48 0 -1.222671 4.418379 1.704564 33 48 0 -1.377919 -4.560973 2.061975 34 52 0 -1.515198 4.924140 -1.157179 35 52 0 -1.705962 -5.271811 -0.838563 36 48 0 -8.857734 0.137480 3.621048 37 52 0 -10.156504 0.074339 0.941192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.841256 0.000000 3 Te 3.721767 6.439306 0.000000 4 C 3.911046 1.900226 7.380791 0.000000 5 Cd 5.202166 7.216729 2.902389 8.058137 0.000000 6 C 5.329042 2.837165 8.808177 1.536516 9.251437 7 Cd 5.207751 7.902567 2.903613 8.286160 4.913140 8 C 6.418445 4.224152 9.745341 2.530154 10.123167 9 Cd 5.156359 7.676728 2.907108 9.051142 4.918141 10 O 7.654642 5.229152 11.040330 3.753307 11.315063 11 Te 3.117537 3.298904 4.904644 4.083047 4.439331 12 O 6.490360 4.751334 9.591067 2.872597 10.003758 13 Te 2.970980 4.432124 5.001849 4.253569 6.841263 14 Te 2.969645 4.167573 4.936311 5.808757 6.782435 15 H 3.994770 2.455940 7.480639 1.094802 8.499281 16 Te 6.602637 8.114363 5.076755 8.348676 2.876596 17 H 3.860655 2.471779 6.987258 1.094501 7.434869 18 Te 6.587950 7.933203 5.084413 9.108507 2.874098 19 H 5.566703 2.999073 8.900486 2.181179 9.028521 20 Cd 4.719559 5.285778 5.124890 6.626420 4.002603 21 H 5.704002 3.041298 9.331471 2.190355 9.956460 22 Cd 4.735240 5.556062 5.103907 5.510354 3.970578 23 H 8.388628 6.096128 11.689122 4.490671 11.933827 24 Te 6.490718 9.058747 5.058470 9.388788 7.598575 25 Te 6.523994 8.689669 5.059189 8.481006 5.900876 26 Te 6.547884 8.396080 5.085829 10.083973 5.907762 27 Te 6.522177 8.930125 5.082874 10.222343 7.612330 28 Cd 4.529265 6.102790 4.983456 5.607420 5.957148 29 Cd 4.492702 6.614072 5.000199 6.884730 7.632002 30 Cd 4.551934 6.501900 5.041920 7.758536 7.671188 31 Cd 4.578759 5.742328 5.035264 7.564400 5.979848 32 Cd 6.389173 8.096396 5.170824 7.879908 4.542244 33 Cd 6.428637 7.841234 5.190876 9.435163 4.537254 34 Te 5.954870 6.695666 6.516070 5.893755 6.151466 35 Te 5.981446 6.283462 6.564590 8.026978 6.185742 36 Cd 6.343662 8.857833 5.179541 9.673834 8.040120 37 Te 5.849505 7.645725 6.518065 8.323722 9.357825 6 7 8 9 10 6 C 0.000000 7 Cd 9.802125 0.000000 8 C 1.515219 10.405062 0.000000 9 Cd 10.403305 4.908895 11.563585 0.000000 10 O 2.395138 11.786689 1.389793 12.769400 0.000000 11 Te 4.999685 6.802253 6.020526 6.768896 7.082798 12 O 2.467367 9.929420 1.239565 11.615999 2.301871 13 Te 5.740561 4.688195 6.243750 6.836619 7.595979 14 Te 6.919480 6.814976 8.253508 4.527041 9.266751 15 H 2.195977 8.083277 2.833018 9.098090 4.073408 16 Te 9.385574 5.894481 9.880902 7.615415 11.032273 17 H 2.183590 7.782715 2.775908 8.951578 4.094215 18 Te 10.017778 7.612350 11.077829 5.907485 12.066664 19 H 1.098400 10.134225 2.127113 10.494379 2.672537 20 Cd 7.379528 7.780673 8.583995 6.046889 9.478299 21 H 1.097617 10.389567 2.133951 10.673573 2.569128 22 Cd 6.475243 6.066016 6.934931 7.747276 8.091315 23 H 3.267508 12.259901 1.971210 13.530914 0.985284 24 Te 10.910249 2.864087 11.467098 5.891166 12.825429 25 Te 9.870771 2.869220 10.084321 7.599995 11.448987 26 Te 11.194196 7.606863 12.535560 2.870761 13.572308 27 Te 11.595086 5.900821 12.716232 2.867320 13.911231 28 Cd 6.967407 3.964847 7.141052 7.615312 8.513748 29 Cd 8.353102 3.975099 8.957879 5.962517 10.259962 30 Cd 9.050300 6.021329 10.183014 3.930538 11.307276 31 Cd 8.522336 7.681192 9.944740 3.939419 10.877808 32 Cd 9.073346 4.533523 9.290724 8.038701 10.564790 33 Cd 10.376164 8.041107 11.671700 4.528130 12.631106 34 Te 6.848513 6.173160 6.751371 9.362948 7.960230 35 Te 8.634019 9.418542 10.050210 6.172844 10.784699 36 Cd 11.143627 4.537599 11.996783 4.526990 13.273764 37 Te 9.642122 6.182400 10.458916 6.145149 11.613376 11 12 13 14 15 11 Te 0.000000 12 O 6.212067 0.000000 13 Te 5.235964 5.824853 0.000000 14 Te 5.248563 8.622649 5.167737 0.000000 15 H 4.853651 2.934798 3.688087 5.802515 0.000000 16 Te 5.098802 9.531652 7.466726 8.912234 8.845123 17 H 3.597919 2.768361 4.057561 6.206055 1.764173 18 Te 5.079644 11.241329 8.939749 7.407296 9.774686 19 H 4.638214 3.110188 6.397421 7.131231 3.101622 20 Cd 2.879695 8.955757 7.442575 5.505757 7.389800 21 H 5.700977 3.196608 6.183371 6.848362 2.552992 22 Cd 2.883015 6.631738 5.547569 7.440842 6.081658 23 H 7.803653 2.405708 8.068083 10.124508 4.705320 24 Te 8.884367 10.969600 5.230763 7.377104 8.880451 25 Te 7.357226 9.331683 5.229182 8.869556 8.291832 26 Te 7.387643 12.836151 8.934548 5.174269 10.351414 27 Te 8.916983 12.744616 7.461848 5.180072 9.990457 28 Cd 5.408546 6.410357 2.868350 7.270578 5.387576 29 Cd 7.333212 8.585836 2.872621 5.399452 6.240582 30 Cd 7.394070 10.306744 5.476980 2.863363 7.428282 31 Cd 5.450320 10.404478 7.337677 2.864366 7.893492 32 Cd 5.909665 8.634146 6.019428 9.053687 8.056429 33 Cd 5.959176 12.008984 9.121642 6.004515 9.977172 34 Te 5.176809 5.969133 5.204085 8.918148 6.097249 35 Te 5.211170 10.657320 8.950382 5.209027 8.695801 36 Cd 9.095277 11.779437 6.045161 5.977640 9.202334 37 Te 8.955250 10.343808 5.182919 5.159550 7.647753 16 17 18 19 20 16 Te 0.000000 17 H 7.444823 0.000000 18 Te 4.715987 8.641553 0.000000 19 H 9.117438 2.553440 9.530323 0.000000 20 Cd 5.629989 6.362256 2.964269 6.846585 0.000000 21 H 10.305360 3.099542 10.611736 1.755894 7.859727 22 Cd 2.947679 4.559694 5.578705 6.241689 4.807435 23 H 11.458672 4.702664 12.787804 3.568525 10.283073 24 Te 8.739367 9.124873 10.098818 11.468369 9.964710 25 Te 5.401011 7.718347 8.763046 10.210755 8.935690 26 Te 8.775139 10.102370 5.418545 11.062254 5.607243 27 Te 10.110135 10.315837 8.763837 11.905117 8.583741 28 Cd 5.586337 4.855554 8.488008 7.393219 7.680305 29 Cd 8.821025 6.847135 9.854968 9.026864 8.851155 30 Cd 9.904815 8.057219 8.857120 9.471825 7.699831 31 Cd 8.527256 7.769150 5.582280 8.382640 4.147444 32 Cd 2.892641 6.922260 7.120034 9.124264 7.418489 33 Cd 7.127235 9.279759 2.891131 9.994007 3.470130 34 Te 4.566931 4.836076 8.285265 6.956155 7.559275 35 Te 8.333996 8.123469 4.584012 8.133454 2.874760 36 Cd 9.947654 9.679912 9.953045 11.659927 9.617718 37 Te 11.101371 8.613570 11.100390 10.330310 9.949913 21 22 23 24 25 21 H 0.000000 22 Cd 7.433613 0.000000 23 H 3.497748 8.537011 0.000000 24 Te 11.298039 8.557260 13.269778 0.000000 25 Te 10.653405 5.582878 11.717262 4.673740 0.000000 26 Te 11.354441 8.937034 14.434136 8.749976 10.100320 27 Te 11.679052 9.980970 14.653879 5.409656 8.750013 28 Cd 7.750612 4.155809 8.804887 5.502313 2.969811 29 Cd 8.600458 7.664394 10.750427 2.976232 5.509719 30 Cd 8.998565 8.911257 12.063022 5.579006 8.506714 31 Cd 8.566795 7.711779 11.783547 8.834595 9.866923 32 Cd 10.012273 3.411989 10.845334 7.076926 2.874884 33 Cd 10.703492 7.420001 13.473109 9.938597 9.949111 34 Te 7.868468 2.869255 8.119283 8.238539 4.523816 35 Te 8.770856 7.579546 11.701595 11.120603 11.132079 36 Cd 11.306735 9.616465 13.875680 2.883664 7.089207 37 Te 9.579197 9.960017 12.209381 4.553176 8.246333 26 27 28 29 30 26 Te 0.000000 27 Te 4.690793 0.000000 28 Cd 9.839123 8.809111 0.000000 29 Cd 8.490122 5.593294 4.595358 0.000000 30 Cd 5.534109 2.974656 7.582950 4.132009 0.000000 31 Cd 2.980311 5.555638 8.735520 7.586658 4.664597 32 Cd 9.956183 9.946219 3.448234 7.287615 9.530747 33 Cd 2.878800 7.097810 9.503802 9.509727 7.341064 34 Te 11.113624 11.106890 2.902520 7.421031 9.894233 35 Te 4.568606 8.293113 9.870398 9.871700 7.481261 36 Cd 7.098410 2.886369 7.297020 3.480234 3.460028 37 Te 8.265513 4.575662 7.404896 2.896248 2.888184 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.521869 0.000000 33 Cd 3.474791 8.987803 0.000000 34 Te 9.881655 2.920777 10.017443 0.000000 35 Te 2.897617 10.029997 3.004335 10.202711 0.000000 36 Cd 7.336966 8.960647 8.969604 9.982805 10.014809 37 Te 7.451090 9.963272 9.990286 10.128963 10.156796 36 37 36 Cd 0.000000 37 Te 2.978660 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.159019 -0.043672 2.126783 2 16 0 0.939637 0.934624 4.677529 3 52 0 -0.301543 -0.033841 -1.566365 4 6 0 2.492441 0.010223 5.265018 5 48 0 1.384027 2.169805 -2.418809 6 6 0 3.048843 0.638883 6.551907 7 48 0 0.606117 -2.680746 -2.341619 8 6 0 4.321087 -0.042894 7.012848 9 48 0 -3.165705 0.411873 -1.788154 10 8 0 4.723186 0.438952 8.252874 11 52 0 2.123786 2.370624 1.953843 12 8 0 4.967131 -0.905504 6.400432 13 52 0 1.287480 -2.786810 2.295586 14 52 0 -2.706951 0.464942 2.715270 15 1 0 2.208010 -1.037137 5.408984 16 52 0 4.241459 1.947922 -2.665093 17 1 0 3.233576 0.040032 4.460181 18 52 0 0.621541 4.929630 -2.168963 19 1 0 3.273272 1.702963 6.397483 20 48 0 0.540164 4.456365 0.756151 21 1 0 2.316308 0.596120 7.368196 22 48 0 4.242012 1.433359 0.237326 23 1 0 5.553903 0.000550 8.550361 24 52 0 -0.941635 -5.042813 -1.864027 25 52 0 3.386212 -3.380883 -2.456966 26 52 0 -4.390105 2.989591 -1.475935 27 52 0 -5.118465 -1.642757 -1.356014 28 48 0 3.451865 -2.642601 0.418866 29 48 0 -0.797112 -4.289454 1.011650 30 48 0 -4.010233 -1.721206 1.403378 31 48 0 -3.260562 2.881099 1.279898 32 48 0 4.758596 -0.864833 -2.231099 33 48 0 -2.161035 4.809461 -1.393420 34 52 0 5.812040 -0.954732 0.491604 35 52 0 -2.027854 5.491529 1.529434 36 48 0 -3.542461 -4.048712 -1.113703 37 52 0 -3.565604 -4.543878 1.823420 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0111257 0.0109119 0.0080053 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3409.3601039546 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13239 LenP2D= 33012. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44092995 A.U. after 15 cycles Convg = 0.7065D-08 -V/T = 2.2142 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13239 LenP2D= 33012. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000538028 0.000145887 -0.001220350 2 16 0.000620550 0.000858349 -0.000915886 3 52 0.000161131 -0.000105435 0.000185305 4 6 0.000092566 0.000529813 -0.000314883 5 48 -0.000048332 0.000053193 0.000343896 6 6 -0.000713783 -0.000964846 0.001035191 7 48 0.000092337 0.000106561 0.000183814 8 6 0.000881696 -0.000148937 -0.000109746 9 48 0.000226014 0.000110550 0.000911482 10 8 -0.000554119 0.000523342 -0.000042758 11 52 -0.000752897 -0.000102157 -0.000446596 12 8 -0.000417534 0.000238253 -0.000318308 13 52 0.000425282 -0.000290958 -0.000003377 14 52 0.000107068 -0.000141161 -0.001621067 15 1 0.000268991 -0.000305717 -0.000277912 16 52 0.000238901 0.000392503 0.000200979 17 1 -0.000393494 -0.000742156 -0.000104881 18 52 -0.000283235 -0.001046299 -0.000166854 19 1 -0.000319014 -0.000058410 -0.000092498 20 48 -0.000008794 0.000145625 0.000460276 21 1 0.000603159 0.000329266 0.000398863 22 48 0.000297261 -0.001447384 -0.000149632 23 1 0.000214904 -0.000237602 0.000420288 24 52 -0.000750798 -0.000497215 -0.000121241 25 52 0.000078681 0.000112077 -0.000035273 26 52 0.001073952 -0.000167686 -0.000756658 27 52 -0.000838664 0.000833893 -0.000215585 28 48 -0.001356083 -0.000181282 0.000393553 29 48 0.000327584 0.000258751 0.000468736 30 48 0.000795987 -0.000464914 0.000709476 31 48 -0.000512443 0.000417684 0.000913124 32 48 0.000639663 -0.000474884 0.004469562 33 48 -0.000483127 0.000658391 -0.000370090 34 52 -0.000265653 0.001033028 -0.004322580 35 52 -0.000000423 0.000608532 0.000594223 36 48 0.000789029 -0.000113197 0.000121269 37 52 0.000301665 0.000134541 -0.000203863 ------------------------------------------------------------------- Cartesian Forces: Max 0.004469562 RMS 0.000799554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002646762 RMS 0.000596619 Search for a local minimum. Step number 20 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 DE= -9.38D-04 DEPred=-1.08D-03 R= 8.67D-01 SS= 1.41D+00 RLast= 3.58D-01 DXNew= 4.0092D+00 1.0727D+00 Trust test= 8.67D-01 RLast= 3.58D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00231 0.00237 0.00340 0.00550 0.00679 Eigenvalues --- 0.00962 0.01133 0.01201 0.01359 0.01463 Eigenvalues --- 0.01579 0.01843 0.01897 0.02267 0.02329 Eigenvalues --- 0.02375 0.02540 0.02641 0.02697 0.02802 Eigenvalues --- 0.03343 0.03436 0.03454 0.03661 0.03883 Eigenvalues --- 0.04680 0.04812 0.05050 0.05180 0.05198 Eigenvalues --- 0.05301 0.05525 0.05718 0.05823 0.05869 Eigenvalues --- 0.06257 0.06407 0.06483 0.06613 0.06647 Eigenvalues --- 0.06664 0.06850 0.06915 0.07006 0.07040 Eigenvalues --- 0.07132 0.07265 0.07344 0.07440 0.07567 Eigenvalues --- 0.07610 0.07691 0.07744 0.07823 0.07886 Eigenvalues --- 0.07962 0.08141 0.08184 0.08328 0.08387 Eigenvalues --- 0.08421 0.08558 0.08749 0.09048 0.09345 Eigenvalues --- 0.09507 0.09606 0.10003 0.10232 0.10529 Eigenvalues --- 0.10598 0.11263 0.11507 0.11579 0.11910 Eigenvalues --- 0.12283 0.12493 0.12766 0.12997 0.13112 Eigenvalues --- 0.13792 0.14776 0.15538 0.16108 0.16314 Eigenvalues --- 0.16408 0.16723 0.18525 0.18726 0.21386 Eigenvalues --- 0.22000 0.22316 0.23082 0.25148 0.25745 Eigenvalues --- 0.26454 0.28513 0.30029 0.36288 0.37236 Eigenvalues --- 0.37272 0.37377 0.47787 0.54542 0.82847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-3.05245069D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.90489 0.09511 Iteration 1 RMS(Cart)= 0.08618954 RMS(Int)= 0.00487562 Iteration 2 RMS(Cart)= 0.00661997 RMS(Int)= 0.00035584 Iteration 3 RMS(Cart)= 0.00005644 RMS(Int)= 0.00035528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035528 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.36920 0.00035 -0.00167 0.01936 0.01769 5.38688 R2 7.03312 0.00136 -0.00678 0.09690 0.08952 7.12264 R3 5.89129 -0.00043 -0.00167 0.00232 0.00058 5.89187 R4 5.61434 -0.00018 0.00124 -0.01041 -0.00923 5.60511 R5 5.61182 -0.00011 -0.00066 -0.00711 -0.00786 5.60396 R6 3.59091 -0.00102 -0.00156 0.00108 -0.00047 3.59043 R7 5.48472 0.00039 -0.00227 0.01561 0.01350 5.49822 R8 5.48703 0.00051 -0.00277 0.01510 0.01245 5.49948 R9 5.49364 0.00024 -0.00301 0.01100 0.00854 5.50218 R10 2.90359 -0.00129 0.00002 -0.00276 -0.00274 2.90085 R11 2.06888 -0.00040 0.00007 -0.00159 -0.00152 2.06736 R12 2.06831 -0.00074 -0.00013 -0.00092 -0.00105 2.06726 R13 5.43598 0.00021 -0.00005 -0.00444 -0.00449 5.43149 R14 5.43126 0.00024 0.00025 -0.00534 -0.00523 5.42602 R15 2.86335 0.00036 -0.00016 0.00257 0.00241 2.86576 R16 2.07568 -0.00025 0.00019 -0.00282 -0.00263 2.07305 R17 2.07420 -0.00078 -0.00011 -0.00081 -0.00092 2.07328 R18 5.41234 0.00018 0.00007 -0.00130 -0.00140 5.41094 R19 5.42204 0.00001 0.00017 -0.00206 -0.00193 5.42011 R20 2.62633 -0.00046 -0.00039 0.00457 0.00417 2.63050 R21 2.34244 0.00010 0.00002 0.00117 0.00119 2.34363 R22 5.42495 0.00013 0.00081 -0.01054 -0.00961 5.41534 R23 5.41845 0.00017 0.00039 -0.00927 -0.00873 5.40972 R24 1.86192 -0.00039 0.00022 -0.00300 -0.00277 1.85914 R25 5.44183 -0.00031 -0.00100 0.00333 0.00224 5.44407 R26 5.44811 -0.00021 0.00140 -0.00912 -0.00762 5.44049 R27 5.42040 -0.00031 -0.00221 0.00733 0.00521 5.42560 R28 5.42847 -0.00028 -0.00196 0.00698 0.00496 5.43342 R29 5.41097 -0.00002 0.00113 -0.00798 -0.00657 5.40440 R30 5.41287 -0.00042 -0.00180 0.00589 0.00437 5.41723 R31 5.57031 0.00265 0.00257 0.00302 0.00573 5.57603 R32 5.46630 -0.00072 -0.00031 0.00053 -0.00001 5.46628 R33 5.60166 -0.00062 0.00150 -0.01266 -0.01114 5.59052 R34 5.46344 -0.00075 -0.00114 0.00682 0.00533 5.46877 R35 5.43251 -0.00061 -0.00131 0.00332 0.00202 5.43453 R36 5.42211 0.00129 -0.00181 0.02313 0.02141 5.44352 R37 5.62426 -0.00034 0.00199 -0.01419 -0.01214 5.61212 R38 5.44934 -0.00068 -0.00173 0.01098 0.00882 5.45815 R39 5.61213 0.00222 0.00260 0.00155 0.00426 5.61639 R40 5.43274 -0.00068 -0.00128 0.00515 0.00365 5.43639 R41 5.63197 -0.00058 0.00073 -0.00443 -0.00349 5.62848 R42 5.44014 -0.00077 -0.00119 0.00597 0.00450 5.44464 R43 5.62128 -0.00004 0.00117 -0.00414 -0.00275 5.61853 R44 5.45445 -0.00078 -0.00068 0.00416 0.00313 5.45757 R45 5.48497 0.00119 -0.00072 0.01580 0.01514 5.50011 R46 5.47311 -0.00030 -0.00066 0.00303 0.00247 5.47559 R47 5.45788 -0.00004 -0.00242 0.01821 0.01606 5.47394 R48 5.47570 -0.00038 -0.00141 0.00846 0.00727 5.48297 A1 2.74905 -0.00024 0.00049 -0.00773 -0.00751 2.74154 A2 1.17017 -0.00021 -0.00056 -0.00041 -0.00090 1.16927 A3 1.73407 0.00037 -0.00011 -0.00011 -0.00059 1.73348 A4 1.59907 0.00004 -0.00100 0.01119 0.01042 1.60949 A5 1.59170 -0.00004 0.00136 -0.01238 -0.01095 1.58074 A6 1.67682 -0.00021 0.00068 -0.01014 -0.00948 1.66734 A7 1.64764 0.00001 -0.00014 0.00790 0.00774 1.65537 A8 2.07009 0.00029 -0.00001 0.00047 0.00020 2.07029 A9 2.07897 -0.00028 0.00008 -0.00620 -0.00598 2.07299 A10 2.10999 0.00005 -0.00054 0.00901 0.00854 2.11853 A11 1.91194 -0.00032 0.00022 -0.00865 -0.00843 1.90352 A12 1.79424 0.00001 -0.00134 0.02043 0.01912 1.81335 A13 1.79656 0.00006 -0.00095 0.01985 0.01904 1.81560 A14 1.77014 0.00018 -0.00219 0.03636 0.03446 1.80460 A15 2.01769 0.00019 0.00071 -0.01261 -0.01271 2.00498 A16 2.01901 -0.00017 0.00125 -0.01993 -0.01951 1.99950 A17 2.01238 -0.00019 0.00106 -0.02086 -0.02076 1.99162 A18 1.93458 -0.00038 0.00000 0.00021 0.00022 1.93480 A19 1.86894 0.00024 0.00094 -0.00512 -0.00417 1.86476 A20 1.88888 -0.00017 0.00030 -0.00386 -0.00356 1.88532 A21 1.95558 -0.00006 -0.00068 0.00414 0.00346 1.95904 A22 1.93856 0.00028 -0.00053 0.00340 0.00287 1.94143 A23 1.87410 0.00010 0.00004 0.00069 0.00071 1.87481 A24 2.14536 0.00007 0.00070 -0.00630 -0.00577 2.13959 A25 2.15252 -0.00009 0.00030 -0.00555 -0.00566 2.14686 A26 1.92308 0.00004 -0.00021 -0.00405 -0.00463 1.91845 A27 1.95491 -0.00043 -0.00002 0.00019 0.00017 1.95509 A28 1.93115 0.00015 0.00018 -0.00008 0.00010 1.93125 A29 1.94470 0.00012 0.00012 -0.00120 -0.00107 1.94363 A30 1.88294 0.00017 -0.00006 -0.00075 -0.00081 1.88214 A31 1.89294 0.00018 0.00013 -0.00022 -0.00008 1.89285 A32 1.85319 -0.00017 -0.00039 0.00216 0.00177 1.85497 A33 2.13928 -0.00001 0.00062 -0.00803 -0.00790 2.13138 A34 2.13656 0.00008 0.00073 -0.00860 -0.00802 2.12854 A35 1.90612 0.00000 -0.00031 -0.00514 -0.00592 1.90019 A36 1.93730 0.00043 0.00015 0.00268 0.00283 1.94013 A37 2.21484 0.00017 0.00022 -0.00414 -0.00393 2.21091 A38 2.13092 -0.00060 -0.00038 0.00157 0.00118 2.13211 A39 2.15265 -0.00012 0.00071 -0.01302 -0.01401 2.13864 A40 2.15270 -0.00005 0.00091 -0.01235 -0.01340 2.13930 A41 1.91406 0.00004 0.00045 -0.01478 -0.01631 1.89775 A42 1.93806 -0.00042 -0.00042 0.00216 0.00175 1.93981 A43 1.81049 0.00005 -0.00041 0.00236 0.00185 1.81234 A44 1.81761 0.00018 -0.00043 -0.00308 -0.00337 1.81423 A45 1.97348 -0.00033 0.00216 -0.02888 -0.02691 1.94656 A46 1.77523 0.00035 -0.00070 0.00194 0.00133 1.77656 A47 1.75377 0.00008 -0.00013 -0.00277 -0.00284 1.75093 A48 1.85609 -0.00027 0.00272 -0.03243 -0.02990 1.82619 A49 1.79026 -0.00005 0.00109 -0.02466 -0.02377 1.76649 A50 1.80462 0.00009 0.00058 -0.01397 -0.01386 1.79075 A51 1.90335 -0.00104 0.00391 -0.05672 -0.05383 1.84952 A52 1.50009 -0.00022 0.00004 0.00159 0.00167 1.50176 A53 1.81290 -0.00092 -0.00043 0.00381 0.00324 1.81614 A54 1.24770 0.00111 0.00081 0.00849 0.00934 1.25704 A55 1.51052 -0.00015 0.00012 0.00322 0.00338 1.51389 A56 1.81187 -0.00003 -0.00078 0.00375 0.00266 1.81452 A57 1.26845 -0.00005 -0.00140 -0.00428 -0.00590 1.26255 A58 2.10709 0.00056 -0.00169 0.02563 0.02393 2.13103 A59 2.26553 0.00006 0.00018 -0.00576 -0.00567 2.25986 A60 1.80541 -0.00053 0.00147 -0.01393 -0.01244 1.79297 A61 2.12864 0.00008 -0.00207 0.02366 0.02152 2.15016 A62 2.23935 -0.00191 -0.00041 -0.00915 -0.01007 2.22928 A63 1.80560 0.00183 0.00228 0.00144 0.00372 1.80932 A64 1.49685 -0.00029 -0.00004 0.00278 0.00286 1.49971 A65 1.81984 -0.00021 -0.00043 0.00057 -0.00013 1.81970 A66 1.27147 0.00015 -0.00058 -0.00486 -0.00568 1.26580 A67 1.49255 -0.00014 -0.00041 0.00669 0.00627 1.49882 A68 1.81917 -0.00094 -0.00038 0.00371 0.00319 1.82235 A69 1.26170 0.00084 0.00068 0.00813 0.00884 1.27054 A70 1.47689 -0.00014 -0.00076 0.01896 0.01861 1.49550 A71 1.81368 0.00003 -0.00105 0.00890 0.00790 1.82158 A72 1.26929 0.00005 -0.00158 -0.00143 -0.00279 1.26651 A73 1.47563 -0.00028 -0.00086 0.01707 0.01674 1.49237 A74 1.81120 -0.00014 -0.00069 0.00427 0.00358 1.81478 A75 1.26266 0.00026 -0.00088 0.00015 -0.00043 1.26224 A76 2.21981 -0.00005 -0.00186 0.02086 0.01900 2.23881 A77 2.24775 -0.00220 0.00006 -0.01780 -0.01807 2.22968 A78 1.75871 0.00220 0.00207 0.00474 0.00684 1.76554 A79 2.21367 0.00056 -0.00205 0.02943 0.02733 2.24101 A80 2.23235 -0.00037 0.00078 -0.01709 -0.01644 2.21591 A81 1.77436 -0.00015 0.00121 -0.00730 -0.00600 1.76836 A82 2.18272 0.00089 -0.00327 0.04682 0.04325 2.22597 A83 2.22619 -0.00050 0.00014 -0.00708 -0.00740 2.21879 A84 1.79060 -0.00033 0.00205 -0.01905 -0.01734 1.77326 A85 2.17405 0.00089 -0.00311 0.04487 0.04160 2.21565 A86 2.25821 -0.00020 0.00045 -0.00800 -0.00784 2.25038 A87 1.78040 -0.00064 0.00192 -0.02055 -0.01899 1.76141 A88 2.42475 0.00219 0.00110 -0.00071 -0.00003 2.42472 A89 2.44001 0.00014 0.00070 -0.01488 -0.01421 2.42579 A90 1.60764 0.00042 -0.00061 -0.01261 -0.01333 1.59431 A91 1.60327 0.00013 -0.00022 -0.00837 -0.00850 1.59477 A92 2.43100 0.00045 0.00038 -0.00951 -0.00928 2.42172 A93 1.59134 0.00031 -0.00010 -0.00567 -0.00565 1.58569 D1 -1.85210 -0.00006 -0.00929 -0.07926 -0.08868 -1.94079 D2 -1.58158 -0.00030 -0.00598 -0.13551 -0.14138 -1.72296 D3 0.46408 -0.00012 -0.00593 -0.13494 -0.14090 0.32317 D4 2.58786 -0.00002 -0.00670 -0.12338 -0.13001 2.45785 D5 0.24335 -0.00016 0.00307 -0.05130 -0.04795 0.19540 D6 2.34575 0.00007 0.00296 -0.04909 -0.04613 2.29962 D7 -1.85023 -0.00005 0.00298 -0.05082 -0.04777 -1.89800 D8 -0.00533 0.00008 0.00010 0.00032 0.00046 -0.00487 D9 2.09707 0.00032 0.00000 0.00252 0.00229 2.09936 D10 -2.09891 0.00019 0.00001 0.00079 0.00065 -2.09826 D11 -2.08116 -0.00019 -0.00015 0.00233 0.00232 -2.07884 D12 0.02124 0.00005 -0.00025 0.00453 0.00415 0.02538 D13 2.10844 -0.00008 -0.00024 0.00281 0.00251 2.11095 D14 2.07726 -0.00021 0.00032 -0.00663 -0.00618 2.07108 D15 -2.10353 0.00003 0.00021 -0.00442 -0.00435 -2.10788 D16 -0.01632 -0.00009 0.00023 -0.00615 -0.00599 -0.02231 D17 -1.99439 -0.00040 0.00209 -0.03692 -0.03514 -2.02954 D18 2.22008 -0.00013 0.00003 -0.00453 -0.00469 2.21539 D19 1.04477 -0.00036 0.00100 -0.01796 -0.01699 1.02779 D20 -1.02394 -0.00010 -0.00105 0.01443 0.01347 -1.01048 D21 2.74792 -0.00060 0.00253 -0.03635 -0.03384 2.71408 D22 0.67921 -0.00033 0.00048 -0.00396 -0.00339 0.67582 D23 -0.62572 -0.00033 0.00039 -0.01960 -0.01931 -0.64503 D24 -2.69443 -0.00006 -0.00167 0.01279 0.01114 -2.68329 D25 -1.91911 0.00025 0.00020 0.00249 0.00276 -1.91635 D26 2.45627 0.00042 -0.00244 0.03700 0.03475 2.49102 D27 0.93589 0.00007 0.00145 -0.01784 -0.01637 0.91952 D28 -0.97192 0.00024 -0.00119 0.01667 0.01561 -0.95631 D29 -0.71698 0.00019 -0.00049 0.00194 0.00143 -0.71555 D30 -2.62479 0.00036 -0.00314 0.03646 0.03341 -2.59137 D31 2.66093 -0.00005 0.00159 -0.01299 -0.01146 2.64947 D32 0.75312 0.00013 -0.00105 0.02152 0.02053 0.77365 D33 -2.51994 -0.00073 0.00236 -0.03581 -0.03330 -2.55324 D34 1.78425 0.00038 -0.00252 0.03932 0.03677 1.82102 D35 1.00015 -0.00050 0.00215 -0.03304 -0.03087 0.96928 D36 -0.97885 0.00061 -0.00273 0.04209 0.03920 -0.93965 D37 2.63787 -0.00058 0.00365 -0.04354 -0.03981 2.59806 D38 0.65887 0.00054 -0.00123 0.03159 0.03026 0.68912 D39 -0.74122 -0.00027 0.00154 -0.02763 -0.02608 -0.76730 D40 -2.72022 0.00085 -0.00334 0.04750 0.04399 -2.67623 D41 3.01121 -0.00012 0.00273 -0.06348 -0.06075 2.95046 D42 -1.13409 -0.00027 0.00250 -0.06156 -0.05906 -1.19315 D43 0.88136 -0.00012 0.00319 -0.06530 -0.06211 0.81925 D44 1.37582 0.00017 0.00144 -0.02609 -0.02469 1.35112 D45 -1.35727 0.00009 -0.00113 0.02488 0.02374 -1.33353 D46 -0.56695 0.00002 0.00308 -0.05659 -0.05329 -0.62024 D47 2.98314 -0.00006 0.00050 -0.00562 -0.00485 2.97829 D48 -2.99539 0.00032 -0.00144 0.02081 0.01906 -2.97633 D49 0.55471 0.00024 -0.00402 0.07178 0.06750 0.62221 D50 1.29800 -0.00004 0.00134 -0.02884 -0.02744 1.27056 D51 -1.32443 -0.00021 -0.00119 0.02477 0.02366 -1.30077 D52 -3.04378 0.00009 -0.00052 0.00199 0.00119 -3.04258 D53 0.61698 -0.00008 -0.00305 0.05561 0.05230 0.66928 D54 -0.61262 -0.00020 0.00406 -0.07474 -0.07033 -0.68295 D55 3.04814 -0.00037 0.00153 -0.02112 -0.01922 3.02891 D56 1.37215 -0.00022 0.00315 -0.05931 -0.05600 1.31615 D57 -1.35416 0.00016 -0.00412 0.06933 0.06504 -1.28912 D58 -0.55407 -0.00027 0.00554 -0.09689 -0.09072 -0.64479 D59 3.00280 0.00011 -0.00173 0.03175 0.03032 3.03312 D60 -2.98469 -0.00013 0.00116 -0.02311 -0.02225 -3.00693 D61 0.57219 0.00025 -0.00610 0.10553 0.09879 0.67098 D62 -3.10068 0.00009 0.00065 -0.00492 -0.00427 -3.10496 D63 -0.99902 0.00012 0.00069 -0.00580 -0.00512 -1.00414 D64 1.05850 0.00008 0.00040 -0.00392 -0.00352 1.05498 D65 1.09583 0.00009 -0.00009 -0.00134 -0.00143 1.09440 D66 -3.08569 0.00012 -0.00005 -0.00222 -0.00227 -3.08797 D67 -1.02817 0.00008 -0.00034 -0.00034 -0.00068 -1.02885 D68 -1.00013 -0.00019 0.00068 -0.00739 -0.00671 -1.00684 D69 1.10153 -0.00016 0.00072 -0.00827 -0.00755 1.09397 D70 -3.12414 -0.00020 0.00043 -0.00639 -0.00596 -3.13010 D71 -1.09542 -0.00028 -0.00144 0.03234 0.03086 -1.06456 D72 0.12276 0.00097 -0.00051 0.04102 0.04056 0.16332 D73 1.68475 -0.00024 0.00091 -0.01300 -0.01220 1.67255 D74 2.90293 0.00101 0.00183 -0.00431 -0.00249 2.90043 D75 1.07892 -0.00011 0.00139 -0.02851 -0.02715 1.05176 D76 -0.16401 -0.00002 0.00269 -0.02441 -0.02158 -0.18559 D77 -1.69948 -0.00019 -0.00107 0.01722 0.01614 -1.68334 D78 -2.94240 -0.00010 0.00024 0.02133 0.02171 -2.92069 D79 -3.02437 0.00012 0.00192 -0.02098 -0.01907 -3.04344 D80 0.13364 -0.00016 0.00202 -0.02874 -0.02671 0.10693 D81 1.12935 0.00010 0.00175 -0.02050 -0.01875 1.11060 D82 -1.99583 -0.00019 0.00185 -0.02825 -0.02640 -2.02222 D83 -0.87092 0.00011 0.00216 -0.02253 -0.02037 -0.89129 D84 2.28709 -0.00017 0.00226 -0.03028 -0.02802 2.25907 D85 -1.02846 0.00001 -0.00126 0.02793 0.02669 -1.00177 D86 0.21245 0.00012 -0.00181 0.02358 0.02163 0.23408 D87 1.65358 0.00018 0.00120 -0.02032 -0.01905 1.63453 D88 2.89449 0.00029 0.00065 -0.02467 -0.02412 2.87037 D89 1.02572 0.00019 0.00114 -0.03059 -0.02943 0.99630 D90 -0.20381 -0.00082 0.00048 -0.04044 -0.04000 -0.24381 D91 -1.65717 0.00004 -0.00129 0.01740 0.01619 -1.64098 D92 -2.88671 -0.00096 -0.00194 0.00754 0.00562 -2.88109 D93 -3.13467 0.00010 -0.00014 -0.01301 -0.01316 3.13535 D94 -0.00857 0.00038 -0.00023 -0.00576 -0.00597 -0.01455 D95 -1.07185 0.00007 -0.00351 0.06422 0.06021 -1.01164 D96 0.16198 0.00007 -0.00519 0.06667 0.06141 0.22338 D97 1.70370 -0.00027 0.00296 -0.04870 -0.04577 1.65793 D98 2.93753 -0.00027 0.00129 -0.04626 -0.04457 2.89296 D99 1.08318 -0.00001 0.00404 -0.06902 -0.06437 1.01881 D100 -0.14381 -0.00022 0.00507 -0.07340 -0.06818 -0.21199 D101 -1.69236 0.00036 -0.00240 0.04407 0.04181 -1.65055 D102 -2.91934 0.00014 -0.00137 0.03969 0.03799 -2.88135 D103 -1.65999 -0.00013 0.00096 -0.01079 -0.01010 -1.67009 D104 0.92181 -0.00004 0.00124 0.00100 0.00200 0.92381 D105 0.29786 -0.00003 0.00117 -0.02571 -0.02454 0.27332 D106 2.87966 0.00005 0.00146 -0.01392 -0.01244 2.86722 D107 1.64423 -0.00022 -0.00094 0.01962 0.01887 1.66310 D108 -0.92814 -0.00079 -0.00107 -0.02014 -0.02107 -0.94920 D109 -0.30926 -0.00024 -0.00118 0.03137 0.03014 -0.27911 D110 -2.88163 -0.00080 -0.00131 -0.00839 -0.00979 -2.89142 D111 -1.62648 0.00017 -0.00007 -0.01238 -0.01256 -1.63904 D112 1.08879 0.00047 0.00133 0.01697 0.01807 1.10686 D113 0.20160 0.00031 0.00032 -0.02414 -0.02372 0.17789 D114 2.91687 0.00060 0.00172 0.00521 0.00691 2.92378 D115 1.63602 0.00027 -0.00070 0.01464 0.01433 1.65034 D116 -1.06219 0.00016 -0.00077 -0.00094 -0.00127 -1.06346 D117 -0.20758 -0.00006 -0.00065 0.02243 0.02184 -0.18574 D118 -2.90578 -0.00017 -0.00072 0.00684 0.00624 -2.89954 D119 -1.63992 0.00014 0.00088 -0.01460 -0.01490 -1.65482 D120 0.99732 0.00023 -0.00157 0.03999 0.03792 1.03524 D121 0.26526 -0.00016 0.00353 -0.06131 -0.05705 0.20821 D122 2.90250 -0.00006 0.00108 -0.00673 -0.00423 2.89827 D123 1.64241 -0.00025 -0.00007 0.00107 0.00182 1.64423 D124 -1.03131 -0.00027 0.00176 -0.04655 -0.04452 -1.07583 D125 -0.25310 0.00015 -0.00309 0.05575 0.05186 -0.20124 D126 -2.92681 0.00013 -0.00126 0.00812 0.00552 -2.92130 D127 -0.43213 0.00036 0.00029 -0.01845 -0.01861 -0.45074 D128 2.25955 -0.00015 -0.00005 0.00790 0.00776 2.26731 D129 -2.28378 0.00145 0.00091 -0.02049 -0.01988 -2.30366 D130 0.40790 0.00094 0.00057 0.00586 0.00649 0.41439 D131 0.42655 -0.00172 -0.00278 -0.03569 -0.03851 0.38804 D132 1.83723 -0.00128 -0.00234 -0.03280 -0.03503 1.80220 D133 0.44508 0.00013 -0.00034 0.01119 0.01128 0.45636 D134 -2.26370 -0.00001 -0.00046 0.00317 0.00316 -2.26055 D135 2.28861 0.00016 -0.00101 0.01470 0.01381 2.30242 D136 -0.42017 0.00001 -0.00112 0.00668 0.00569 -0.41448 D137 -0.36061 -0.00043 -0.00410 0.00040 -0.00368 -0.36428 D138 -1.78926 -0.00026 -0.00411 -0.00053 -0.00467 -1.79393 D139 -1.01744 0.00022 -0.00098 -0.00111 -0.00183 -1.01927 D140 1.63563 0.00054 -0.00146 0.01876 0.01742 1.65305 D141 1.01117 0.00261 0.00112 0.03728 0.03822 1.04940 D142 -1.64094 0.00234 0.00200 -0.00350 -0.00140 -1.64234 D143 -0.48875 -0.00009 0.00025 -0.01420 -0.01443 -0.50318 D144 2.29993 -0.00010 0.00044 -0.00646 -0.00637 2.29356 D145 -2.34491 0.00005 0.00060 -0.01467 -0.01425 -2.35916 D146 0.44376 0.00004 0.00079 -0.00693 -0.00619 0.43757 D147 0.35290 0.00019 0.00187 0.00346 0.00523 0.35812 D148 1.76476 0.00000 0.00180 0.00480 0.00665 1.77142 D149 0.49760 -0.00036 0.00027 0.01549 0.01612 0.51372 D150 -2.30968 0.00017 -0.00067 -0.00168 -0.00233 -2.31201 D151 2.35624 -0.00146 -0.00011 0.01561 0.01579 2.37203 D152 -0.45104 -0.00093 -0.00105 -0.00155 -0.00265 -0.45369 D153 -0.38683 0.00166 0.00276 0.03564 0.03845 -0.34838 D154 -1.79121 0.00120 0.00287 0.02715 0.03000 -1.76122 D155 -0.46679 0.00002 0.00164 -0.03485 -0.03431 -0.50110 D156 2.31043 0.00003 0.00024 0.00026 -0.00002 2.31040 D157 -2.32374 -0.00005 0.00218 -0.03793 -0.03668 -2.36042 D158 0.45347 -0.00004 0.00078 -0.00281 -0.00239 0.45108 D159 0.36127 0.00041 0.00531 -0.02067 -0.01556 0.34570 D160 1.75289 0.00026 0.00439 -0.00363 0.00105 1.75394 D161 0.45080 0.00000 -0.00213 0.04251 0.04168 0.49247 D162 -2.28738 0.00006 -0.00008 0.00080 0.00133 -2.28604 D163 2.30682 -0.00010 -0.00238 0.04089 0.03958 2.34641 D164 -0.43135 -0.00004 -0.00032 -0.00082 -0.00076 -0.43211 D165 -0.38605 -0.00015 -0.00342 0.02029 0.01712 -0.36893 D166 -1.77516 0.00002 -0.00247 0.00315 0.00026 -1.77490 D167 -1.12461 -0.00229 -0.00188 -0.03035 -0.03189 -1.15650 D168 1.67500 -0.00223 -0.00141 -0.00203 -0.00345 1.67155 D169 1.11517 0.00016 0.00082 0.00845 0.00886 1.12402 D170 -1.66821 -0.00009 0.00142 -0.01265 -0.01139 -1.67960 D171 -1.06180 -0.00039 0.00150 -0.04399 -0.04233 -1.10413 D172 1.66248 -0.00001 -0.00175 0.01631 0.01398 1.67646 D173 1.08278 -0.00014 -0.00100 0.03286 0.03168 1.11445 D174 -1.66934 -0.00046 0.00157 -0.02031 -0.01828 -1.68763 Item Value Threshold Converged? Maximum Force 0.002647 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.732644 0.001800 NO RMS Displacement 0.088438 0.001200 NO Predicted change in Energy=-7.313988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.657868 -0.135412 -1.218995 2 16 0 -4.193018 -0.486506 -4.009454 3 52 0 -3.811766 -0.001802 2.451516 4 6 0 -4.350092 1.194429 -4.881055 5 48 0 -0.903944 -0.087948 2.501968 6 6 0 -3.846061 1.108731 -6.328479 7 48 0 -4.978044 2.507348 3.353301 8 6 0 -3.912045 2.449596 -7.033807 9 48 0 -5.111788 -2.373288 3.530211 10 8 0 -3.571588 2.327591 -8.378006 11 52 0 -1.627759 -0.243792 -1.945380 12 8 0 -4.213516 3.539928 -6.525497 13 52 0 -6.042663 2.486649 -1.288810 14 52 0 -6.173304 -2.677748 -1.034365 15 1 0 -5.403944 1.482851 -4.825888 16 52 0 0.723402 2.203256 1.899239 17 1 0 -3.779024 1.928784 -4.305447 18 52 0 0.597293 -2.496272 2.065175 19 1 0 -2.804470 0.765553 -6.355787 20 48 0 -0.680883 -2.608966 -0.600449 21 1 0 -4.425008 0.381154 -6.910842 22 48 0 -0.545042 2.148158 -0.764349 23 1 0 -3.619971 3.196632 -8.836614 24 52 0 -7.804546 2.850233 3.656718 25 52 0 -3.798423 5.043912 2.720124 26 52 0 -4.067176 -5.013728 3.144263 27 52 0 -7.946727 -2.549189 3.886925 28 48 0 -4.074163 4.220919 -0.122377 29 48 0 -7.990041 2.096254 0.790213 30 48 0 -8.111665 -2.025808 0.964805 31 48 0 -4.295092 -4.434965 0.231473 32 48 0 -1.164946 4.390319 1.764260 33 48 0 -1.401384 -4.587921 2.137567 34 52 0 -1.428985 4.862009 -1.153506 35 52 0 -1.689270 -5.300120 -0.706440 36 48 0 -8.864265 0.166195 3.532680 37 52 0 -10.083212 0.093965 0.863109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.850616 0.000000 3 Te 3.769137 6.490333 0.000000 4 C 3.908182 1.899975 7.448984 0.000000 5 Cd 5.285808 7.305852 2.909534 8.247997 0.000000 6 C 5.321066 2.836025 8.850015 1.535066 9.384289 7 Cd 5.290802 7.986838 2.910199 8.361979 4.904958 8 C 6.407071 4.224495 9.797488 2.530152 10.315949 9 Cd 5.269638 7.826277 2.911630 9.168325 4.897552 10 O 7.648387 5.233505 11.079816 3.757498 11.459712 11 Te 3.117842 3.301494 4.915398 4.254146 4.508558 12 O 6.470281 4.747954 9.658779 2.867788 10.276666 13 Te 2.966098 4.434269 5.015908 4.175985 6.885127 14 Te 2.965485 4.192162 4.988879 5.754553 6.854113 15 H 4.023069 2.451791 7.596041 1.094000 8.741561 16 Te 6.644608 8.143626 5.072971 8.528215 2.874222 17 H 3.815686 2.468326 7.027431 1.093947 7.659908 18 Te 6.631452 7.992957 5.080496 9.292363 2.871328 19 H 5.534750 3.000167 8.897869 2.178926 9.099466 20 Cd 4.724138 5.334908 5.090601 6.800919 4.003783 21 H 5.719981 3.037221 9.390233 2.187936 10.060762 22 Cd 4.726175 5.547963 5.063161 5.686411 3.974646 23 H 8.379013 6.098801 11.734081 4.493144 12.113163 24 Te 6.525967 9.107533 5.052615 9.357805 7.588456 25 Te 6.563589 8.719429 5.052876 8.538195 5.895895 26 Te 6.571522 8.466831 5.066017 10.150221 5.889133 27 Te 6.535544 8.983195 5.064335 10.189599 7.587925 28 Cd 4.530000 6.106008 4.952288 5.646308 5.958507 29 Cd 4.485602 6.642652 4.961830 6.798955 7.610099 30 Cd 4.502365 6.516785 4.979563 7.661164 7.620329 31 Cd 4.552101 5.795360 4.981478 7.604673 5.962515 32 Cd 6.448454 8.141770 5.173848 8.032377 4.546121 33 Cd 6.457246 7.899410 5.190470 9.559890 4.542025 34 Te 5.950142 6.663552 6.506188 5.989877 6.175778 35 Te 5.979088 6.352128 6.523024 8.166183 6.170685 36 Cd 6.353200 8.895523 5.169612 9.603434 8.030794 37 Te 5.815679 7.666368 6.470181 8.189939 9.326194 6 7 8 9 10 6 C 0.000000 7 Cd 9.847556 0.000000 8 C 1.516497 10.441824 0.000000 9 Cd 10.531869 4.885673 11.674676 0.000000 10 O 2.400316 11.816683 1.392002 12.894809 0.000000 11 Te 5.095266 6.846108 6.193899 6.830469 7.195079 12 O 2.466690 9.961996 1.240197 11.700012 2.305131 13 Te 5.667625 4.762671 6.127470 6.907133 7.509209 14 Te 6.912389 6.896773 8.209522 4.696260 9.260206 15 H 2.196530 8.254097 2.834654 9.207581 4.085176 16 Te 9.474878 5.891795 10.067142 7.593041 11.139307 17 H 2.183950 7.773597 2.780807 9.037788 4.097294 18 Te 10.158389 7.601307 11.295451 5.895343 12.235573 19 H 1.097009 10.100726 2.126602 10.625864 2.667921 20 Cd 7.526616 7.763659 8.798725 6.062245 9.654852 21 H 1.097130 10.496627 2.134644 10.820083 2.582540 22 Cd 6.552608 6.060986 7.122758 7.729288 8.195118 23 H 3.271267 12.284685 1.973191 13.645068 0.983816 24 Te 10.881479 2.863345 11.384173 5.878106 12.768151 25 Te 9.867377 2.868200 10.093688 7.576017 11.427963 26 Te 11.281233 7.578916 12.622139 2.865675 13.671257 27 Te 11.599582 5.887819 12.670000 2.862702 13.905156 28 Cd 6.946469 3.979153 7.136646 7.609312 8.484850 29 Cd 8.295995 3.976248 8.830073 5.980697 10.180004 30 Cd 9.011809 6.006164 10.081857 3.962488 11.262882 31 Cd 8.600416 7.642509 10.016397 3.974817 10.971725 32 Cd 9.135076 4.539862 9.419073 8.027611 10.626022 33 Cd 10.492960 8.038243 11.829800 4.539951 12.771506 34 Te 6.834449 6.200931 6.823728 9.372821 7.950310 35 Te 8.793886 9.394364 10.248629 6.182975 10.980802 36 Cd 11.104647 4.540472 11.890712 4.531011 13.211680 37 Te 9.573439 6.171565 10.295318 6.157582 11.523391 11 12 13 14 15 11 Te 0.000000 12 O 6.479209 0.000000 13 Te 5.232376 5.646066 0.000000 14 Te 5.236035 8.523661 5.172311 0.000000 15 H 5.053533 2.921875 3.731821 5.681386 0.000000 16 Te 5.128069 9.855761 7.484891 8.943980 9.126373 17 H 3.862375 2.777263 3.812528 6.136179 1.763542 18 Te 5.109704 11.548993 8.953644 7.448561 9.966696 19 H 4.674945 3.116307 6.254784 7.177945 3.100383 20 Cd 2.880879 9.240919 7.428850 5.509964 7.543515 21 H 5.733321 3.189212 6.217488 6.851745 2.553250 22 Cd 2.878982 6.970333 5.532944 7.418868 6.367705 23 H 7.955786 2.410687 7.958822 10.094698 4.712274 24 Te 8.894335 10.818904 5.262573 7.431405 8.921168 25 Te 7.378246 9.376341 5.258113 8.908438 8.497126 26 Te 7.389690 12.910876 8.933664 5.230058 10.368983 27 Te 8.902808 12.626668 7.468157 5.232652 9.931576 28 Cd 5.407575 6.440738 2.871105 7.268405 5.602530 29 Cd 7.310123 8.358585 2.875244 5.424086 6.213272 30 Cd 7.327059 10.113239 5.451773 2.859886 7.292089 31 Cd 5.423955 10.452857 7.298904 2.866677 7.863015 32 Cd 5.954041 8.873387 6.061131 9.103489 8.357782 33 Cd 5.966000 12.207321 9.128585 6.039961 10.067992 34 Te 5.170664 6.193528 5.191018 8.909023 6.380078 35 Te 5.206266 10.880243 8.940075 5.204894 8.762269 36 Cd 9.085386 11.583542 6.049191 6.015578 9.141830 37 Te 8.916073 10.045869 5.165436 5.154627 7.495948 16 17 18 19 20 16 Te 0.000000 17 H 7.671069 0.000000 18 Te 4.704147 8.906071 0.000000 19 H 9.091662 2.550834 9.650082 0.000000 20 Cd 5.601601 6.626965 2.958376 7.001494 0.000000 21 H 10.365505 3.098473 10.680448 1.755561 7.923405 22 Cd 2.950709 4.800639 5.557146 6.187147 4.761885 23 H 11.623692 4.707888 13.001672 3.567869 10.496553 24 Te 8.731163 8.969391 10.085089 11.384064 9.933424 25 Te 5.402784 7.685248 8.752465 10.082879 8.905717 26 Te 8.751261 10.187232 5.409186 11.191312 5.592202 27 Te 10.085027 10.224332 8.736238 11.930779 8.540058 28 Cd 5.583415 4.779023 8.469270 7.239272 7.641350 29 Cd 8.784388 6.612598 9.821361 8.928954 8.803228 30 Cd 9.839541 7.885819 8.790797 9.463038 7.616208 31 Cd 8.487208 7.832450 5.572830 8.524045 4.133869 32 Cd 2.892633 7.052226 7.114856 9.042241 7.403794 33 Cd 7.119803 9.467473 2.893950 10.137326 3.454289 34 Te 4.584865 4.905224 8.283115 6.762886 7.528678 35 Te 8.301276 8.341281 4.557607 8.363682 2.875828 36 Cd 9.936855 9.508030 9.937977 11.613015 9.578727 37 Te 11.059185 8.356035 11.055654 10.273440 9.891998 21 22 23 24 25 21 H 0.000000 22 Cd 7.480362 0.000000 23 H 3.504796 8.701491 0.000000 24 Te 11.366220 8.528724 13.180061 0.000000 25 Te 10.718648 5.577761 11.704806 4.662452 0.000000 26 Te 11.416564 8.886804 14.531050 8.721951 10.070166 27 Te 11.729501 9.923929 14.615872 5.406198 8.730695 28 Cd 7.807057 4.142844 8.785976 5.484168 2.972064 29 Cd 8.657787 7.605745 10.629399 2.969806 5.475665 30 Cd 9.022789 8.812818 11.979858 5.578217 8.465586 31 Cd 8.615367 7.641469 11.871279 8.781952 9.812704 32 Cd 10.097465 3.435903 10.946715 7.073722 2.876814 33 Cd 10.756752 7.384389 13.636496 9.931487 9.942704 34 Te 7.886769 2.880587 8.161130 8.236096 4.544484 35 Te 8.846227 7.535878 11.917304 11.084313 11.099047 36 Cd 11.349906 9.570898 13.772639 2.888330 7.079203 37 Te 9.619359 9.891663 12.061702 4.538015 8.212737 26 27 28 29 30 26 Te 0.000000 27 Te 4.655794 0.000000 28 Cd 9.795391 8.769585 0.000000 29 Cd 8.454719 5.583157 4.547650 0.000000 30 Cd 5.480474 2.973200 7.516980 4.127550 0.000000 31 Cd 2.978466 5.500265 8.665930 7.524736 4.572531 32 Cd 9.937980 9.932524 3.471547 7.265908 9.490138 33 Cd 2.881179 7.075181 9.478752 9.481769 7.277889 34 Te 11.088780 11.082092 2.910531 7.380711 9.827893 35 Te 4.534795 8.235434 9.832549 9.830871 7.400090 36 Cd 7.070681 2.888023 7.262596 3.465620 3.459085 37 Te 8.214918 4.549098 7.356058 2.897557 2.896684 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.488566 0.000000 33 Cd 3.468449 8.989107 0.000000 34 Te 9.826823 2.967417 10.006652 0.000000 35 Te 2.901462 10.014184 2.945926 10.175287 0.000000 36 Cd 7.276399 8.958239 8.957820 9.964657 9.966508 37 Te 7.376483 9.940130 9.945774 10.084474 10.100390 36 37 36 Cd 0.000000 37 Te 2.935584 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.175433 -0.047830 2.185101 2 16 0 0.887344 0.993335 4.741499 3 52 0 -0.301477 -0.046408 -1.553742 4 6 0 2.428736 0.081293 5.375688 5 48 0 1.068281 2.365594 -2.432038 6 6 0 3.008668 0.782547 6.611951 7 48 0 0.927299 -2.537329 -2.422466 8 6 0 4.270654 0.105105 7.110173 9 48 0 -3.195610 0.023959 -1.864590 10 8 0 4.710565 0.675671 8.301224 11 52 0 1.801814 2.606438 2.009923 12 8 0 4.875269 -0.829271 6.562935 13 52 0 1.654922 -2.616709 2.283626 14 52 0 -2.720753 0.091100 2.807118 15 1 0 2.123281 -0.947463 5.588281 16 52 0 3.929267 2.526979 -2.655344 17 1 0 3.158961 0.044569 4.561966 18 52 0 -0.038101 4.996143 -2.114771 19 1 0 3.255368 1.826921 6.384240 20 48 0 -0.036578 4.462181 0.795018 21 1 0 2.281927 0.810224 7.433398 22 48 0 3.982388 1.968753 0.241593 23 1 0 5.526078 0.232269 8.627152 24 52 0 -0.288338 -5.084307 -1.938860 25 52 0 3.774186 -2.871926 -2.521719 26 52 0 -4.734948 2.401790 -1.430480 27 52 0 -4.856089 -2.251832 -1.356013 28 48 0 3.742540 -2.165302 0.364948 29 48 0 -0.211578 -4.338199 0.934672 30 48 0 -3.704945 -2.186292 1.384514 31 48 0 -3.572396 2.383737 1.311674 32 48 0 4.817662 -0.201234 -2.288011 33 48 0 -2.775061 4.510223 -1.309862 34 52 0 5.875601 -0.188694 0.484384 35 52 0 -2.721398 5.145895 1.566163 36 48 0 -2.988024 -4.443392 -1.136753 37 52 0 -2.922568 -4.950746 1.753915 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0111055 0.0109012 0.0080678 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3406.9501430320 Hartrees. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13225 LenP2D= 32964. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44136396 A.U. after 15 cycles Convg = 0.6475D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13225 LenP2D= 32964. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000057381 -0.000044792 -0.001802044 2 16 -0.001084514 0.000178423 -0.000709498 3 52 0.000412473 0.000049137 0.001160242 4 6 0.002164373 -0.000399490 0.000477806 5 48 -0.000744509 0.000008184 0.000051047 6 6 -0.000630244 0.000183791 -0.000142276 7 48 0.000079244 -0.000417578 -0.000373839 8 6 -0.000032274 0.000553946 -0.000238950 9 48 0.000184515 0.000417464 -0.000216602 10 8 -0.000925014 -0.000982634 0.002170885 11 52 -0.000616010 0.000321649 -0.000119435 12 8 0.000137587 -0.000614842 -0.001324141 13 52 0.000130921 -0.000152948 0.001045001 14 52 0.000525282 -0.000382154 -0.000529622 15 1 -0.000124156 0.000047475 -0.000140781 16 52 0.000184773 0.000862285 0.000180247 17 1 -0.000467436 0.000127051 -0.000146211 18 52 0.000011922 -0.000794762 0.000169959 19 1 0.000416522 -0.000585995 -0.000243095 20 48 0.000154988 0.000502040 -0.000015462 21 1 0.000452865 0.000170089 0.000123878 22 48 -0.000015864 -0.000041318 -0.000314717 23 1 0.000282599 0.001048983 0.000083012 24 52 -0.000494279 -0.000415569 0.000118053 25 52 0.000570311 0.000257871 -0.000242727 26 52 0.001107321 -0.000397351 -0.000503584 27 52 -0.000897130 0.000840069 0.000064088 28 48 -0.000265195 0.000140706 -0.000238609 29 48 0.000352237 0.000382849 -0.000145643 30 48 0.000094839 -0.000436571 0.000777534 31 48 -0.000938226 0.000267895 0.000801500 32 48 -0.000077571 -0.000431062 0.001168403 33 48 -0.000170996 0.000978426 0.002397135 34 52 -0.000343088 -0.000683804 -0.000533672 35 52 -0.000202191 -0.000363701 -0.002663018 36 48 0.001319558 -0.000095165 0.002183506 37 52 -0.000611018 -0.000098600 -0.002328369 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663018 RMS 0.000761063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002338924 RMS 0.000525767 Search for a local minimum. Step number 21 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 DE= -4.34D-04 DEPred=-7.31D-04 R= 5.93D-01 SS= 1.41D+00 RLast= 4.95D-01 DXNew= 4.0092D+00 1.4853D+00 Trust test= 5.93D-01 RLast= 4.95D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00229 0.00237 0.00372 0.00640 0.00733 Eigenvalues --- 0.01050 0.01146 0.01259 0.01347 0.01445 Eigenvalues --- 0.01536 0.01754 0.01895 0.02306 0.02338 Eigenvalues --- 0.02467 0.02597 0.02649 0.02718 0.02826 Eigenvalues --- 0.03373 0.03448 0.03486 0.03673 0.03973 Eigenvalues --- 0.04703 0.04819 0.05074 0.05192 0.05331 Eigenvalues --- 0.05337 0.05537 0.05706 0.05819 0.05886 Eigenvalues --- 0.06257 0.06398 0.06452 0.06591 0.06655 Eigenvalues --- 0.06677 0.06831 0.06929 0.07010 0.07067 Eigenvalues --- 0.07160 0.07284 0.07332 0.07440 0.07564 Eigenvalues --- 0.07601 0.07709 0.07746 0.07824 0.07891 Eigenvalues --- 0.07960 0.08136 0.08179 0.08316 0.08379 Eigenvalues --- 0.08420 0.08549 0.08732 0.09109 0.09343 Eigenvalues --- 0.09466 0.09669 0.09934 0.10104 0.10501 Eigenvalues --- 0.10761 0.11304 0.11526 0.11646 0.12229 Eigenvalues --- 0.12282 0.12502 0.12567 0.12804 0.13071 Eigenvalues --- 0.13796 0.14809 0.15251 0.15938 0.16099 Eigenvalues --- 0.16609 0.17300 0.18057 0.18770 0.20318 Eigenvalues --- 0.22003 0.22284 0.22672 0.25156 0.25599 Eigenvalues --- 0.26306 0.28377 0.30029 0.36323 0.37237 Eigenvalues --- 0.37263 0.37338 0.47842 0.54574 0.82935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-2.26771214D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.68585 0.20430 0.10984 Iteration 1 RMS(Cart)= 0.05673111 RMS(Int)= 0.00089867 Iteration 2 RMS(Cart)= 0.00249988 RMS(Int)= 0.00019001 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00019001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.38688 0.00015 -0.00748 0.01411 0.00663 5.39351 R2 7.12264 0.00102 -0.03595 0.05031 0.01469 7.13732 R3 5.89187 -0.00035 -0.00211 -0.00353 -0.00564 5.88623 R4 5.60511 0.00009 0.00433 -0.00394 0.00040 5.60551 R5 5.60396 0.00034 0.00171 0.00231 0.00405 5.60800 R6 3.59043 -0.00080 -0.00165 -0.00192 -0.00357 3.58686 R7 5.49822 0.00000 -0.00687 0.00383 -0.00314 5.49509 R8 5.49948 0.00006 -0.00711 0.00392 -0.00325 5.49622 R9 5.50218 0.00017 -0.00616 0.00190 -0.00458 5.49760 R10 2.90085 -0.00049 0.00089 -0.00221 -0.00133 2.89952 R11 2.06736 0.00013 0.00056 -0.00096 -0.00040 2.06696 R12 2.06726 -0.00024 0.00018 -0.00158 -0.00139 2.06587 R13 5.43149 0.00047 0.00136 0.00161 0.00296 5.43446 R14 5.42602 0.00036 0.00193 0.00119 0.00320 5.42922 R15 2.86576 -0.00030 -0.00094 0.00109 0.00015 2.86591 R16 2.07305 0.00058 0.00104 -0.00073 0.00031 2.07336 R17 2.07328 -0.00042 0.00017 -0.00195 -0.00178 2.07149 R18 5.41094 0.00023 0.00052 0.00201 0.00263 5.41357 R19 5.42011 0.00028 0.00080 0.00231 0.00314 5.42325 R20 2.63050 -0.00234 -0.00177 -0.00043 -0.00220 2.62831 R21 2.34363 -0.00112 -0.00035 -0.00003 -0.00038 2.34325 R22 5.41534 0.00051 0.00395 0.00054 0.00443 5.41977 R23 5.40972 0.00056 0.00319 0.00076 0.00386 5.41359 R24 1.85914 0.00087 0.00113 -0.00026 0.00087 1.86001 R25 5.44407 -0.00036 -0.00186 -0.00208 -0.00388 5.44019 R26 5.44049 -0.00029 0.00401 -0.00259 0.00138 5.44187 R27 5.42560 -0.00057 -0.00419 0.00008 -0.00417 5.42143 R28 5.43342 -0.00050 -0.00381 -0.00160 -0.00538 5.42804 R29 5.40440 0.00030 0.00337 0.00102 0.00423 5.40864 R30 5.41723 -0.00051 -0.00346 -0.00246 -0.00608 5.41115 R31 5.57603 0.00062 0.00117 0.00551 0.00662 5.58265 R32 5.46628 -0.00057 -0.00035 -0.00685 -0.00708 5.45920 R33 5.59052 0.00134 0.00524 0.00415 0.00939 5.59991 R34 5.46877 -0.00087 -0.00299 -0.00798 -0.01082 5.45795 R35 5.43453 0.00025 -0.00215 0.00068 -0.00142 5.43311 R36 5.44352 -0.00047 -0.00882 0.00085 -0.00798 5.43554 R37 5.61212 0.00107 0.00611 0.00202 0.00811 5.62023 R38 5.45815 -0.00085 -0.00477 -0.00506 -0.00963 5.44853 R39 5.61639 0.00022 0.00166 0.00236 0.00397 5.62036 R40 5.43639 -0.00059 -0.00262 -0.00559 -0.00810 5.42829 R41 5.62848 0.00079 0.00194 0.00463 0.00646 5.63494 R42 5.44464 -0.00104 -0.00278 -0.00944 -0.01210 5.43253 R43 5.61853 0.00094 0.00221 0.00529 0.00738 5.62591 R44 5.45757 -0.00101 -0.00177 -0.00830 -0.00990 5.44768 R45 5.50011 -0.00035 -0.00559 -0.00050 -0.00611 5.49400 R46 5.47559 0.00020 -0.00154 0.00040 -0.00115 5.47443 R47 5.47394 0.00025 -0.00784 0.00609 -0.00186 5.47208 R48 5.48297 0.00055 -0.00391 0.00526 0.00128 5.48425 A1 2.74154 -0.00037 0.00293 -0.00316 -0.00009 2.74145 A2 1.16927 -0.00036 -0.00037 0.00085 0.00044 1.16971 A3 1.73348 0.00057 0.00006 0.00317 0.00343 1.73691 A4 1.60949 0.00017 -0.00443 0.00557 0.00098 1.61048 A5 1.58074 0.00002 0.00501 -0.00547 -0.00049 1.58025 A6 1.66734 -0.00031 0.00376 -0.00724 -0.00346 1.66388 A7 1.65537 -0.00011 -0.00260 0.00145 -0.00111 1.65427 A8 2.07029 -0.00018 -0.00007 -0.00008 0.00001 2.07030 A9 2.07299 0.00018 0.00198 -0.00149 0.00042 2.07341 A10 2.11853 0.00009 -0.00330 0.00402 0.00068 2.11921 A11 1.90352 0.00027 0.00291 -0.00090 0.00200 1.90552 A12 1.81335 -0.00010 -0.00755 0.00819 0.00063 1.81398 A13 1.81560 0.00000 -0.00708 0.00770 0.00054 1.81614 A14 1.80460 0.00001 -0.01336 0.01571 0.00220 1.80680 A15 2.00498 -0.00009 0.00482 -0.00580 -0.00056 2.00443 A16 1.99950 0.00015 0.00757 -0.00866 -0.00065 1.99885 A17 1.99162 0.00000 0.00775 -0.00962 -0.00137 1.99025 A18 1.93480 -0.00021 -0.00007 -0.00107 -0.00115 1.93365 A19 1.86476 0.00004 0.00240 -0.00277 -0.00037 1.86439 A20 1.88532 0.00029 0.00147 0.00054 0.00202 1.88733 A21 1.95904 -0.00017 -0.00188 0.00025 -0.00162 1.95741 A22 1.94143 0.00018 -0.00151 0.00306 0.00155 1.94298 A23 1.87481 -0.00012 -0.00018 -0.00019 -0.00035 1.87447 A24 2.13959 0.00013 0.00262 -0.00259 0.00010 2.13969 A25 2.14686 0.00006 0.00213 -0.00282 -0.00050 2.14636 A26 1.91845 -0.00013 0.00122 -0.00226 -0.00084 1.91760 A27 1.95509 -0.00045 -0.00007 -0.00014 -0.00021 1.95488 A28 1.93125 0.00018 0.00018 0.00096 0.00113 1.93238 A29 1.94363 0.00022 0.00048 -0.00003 0.00045 1.94408 A30 1.88214 0.00029 0.00018 0.00231 0.00249 1.88463 A31 1.89285 0.00005 0.00018 -0.00104 -0.00086 1.89199 A32 1.85497 -0.00029 -0.00100 -0.00211 -0.00312 1.85185 A33 2.13138 0.00014 0.00320 -0.00252 0.00090 2.13229 A34 2.12854 0.00012 0.00337 -0.00320 0.00022 2.12876 A35 1.90019 -0.00013 0.00151 -0.00282 -0.00103 1.89917 A36 1.94013 -0.00038 -0.00071 0.00045 -0.00026 1.93987 A37 2.21091 0.00126 0.00149 0.00124 0.00274 2.21365 A38 2.13211 -0.00088 -0.00081 -0.00167 -0.00247 2.12963 A39 2.13864 -0.00011 0.00522 -0.00803 -0.00193 2.13671 A40 2.13930 0.00003 0.00526 -0.00663 -0.00036 2.13894 A41 1.89775 0.00019 0.00564 -0.00634 0.00035 1.89810 A42 1.93981 -0.00083 -0.00103 -0.00007 -0.00110 1.93870 A43 1.81234 0.00007 -0.00105 -0.00043 -0.00147 1.81087 A44 1.81423 0.00019 0.00057 -0.00078 -0.00032 1.81392 A45 1.94656 -0.00013 0.01095 -0.01104 0.00003 1.94659 A46 1.77656 0.00031 -0.00123 0.00312 0.00182 1.77838 A47 1.75093 0.00029 0.00074 -0.00039 0.00028 1.75121 A48 1.82619 0.00001 0.01254 -0.01055 0.00207 1.82826 A49 1.76649 0.00011 0.00873 -0.01092 -0.00212 1.76437 A50 1.79075 0.00010 0.00503 -0.00700 -0.00176 1.78899 A51 1.84952 -0.00013 0.02142 -0.02303 -0.00109 1.84843 A52 1.50176 -0.00018 -0.00048 -0.00010 -0.00060 1.50116 A53 1.81614 -0.00032 -0.00152 -0.00229 -0.00375 1.81238 A54 1.25704 0.00028 -0.00201 0.00012 -0.00190 1.25514 A55 1.51389 -0.00012 -0.00092 0.00101 0.00010 1.51399 A56 1.81452 -0.00064 -0.00174 -0.00217 -0.00374 1.81078 A57 1.26255 0.00058 0.00024 -0.00015 0.00014 1.26269 A58 2.13103 0.00005 -0.00947 0.00986 0.00037 2.13139 A59 2.25986 -0.00121 0.00199 -0.00750 -0.00553 2.25433 A60 1.79297 0.00115 0.00561 0.00333 0.00898 1.80195 A61 2.15016 0.00024 -0.00915 0.01076 0.00160 2.15176 A62 2.22928 -0.00050 0.00268 -0.00568 -0.00285 2.22643 A63 1.80932 0.00027 0.00146 0.00143 0.00293 1.81225 A64 1.49971 -0.00021 -0.00094 -0.00056 -0.00155 1.49816 A65 1.81970 -0.00053 -0.00046 -0.00292 -0.00323 1.81648 A66 1.26580 0.00052 0.00111 0.00092 0.00212 1.26792 A67 1.49882 -0.00017 -0.00245 0.00184 -0.00061 1.49821 A68 1.82235 -0.00028 -0.00144 -0.00231 -0.00368 1.81868 A69 1.27054 0.00021 -0.00199 0.00047 -0.00151 1.26903 A70 1.49550 -0.00013 -0.00672 0.00779 0.00086 1.49636 A71 1.82158 -0.00052 -0.00369 0.00111 -0.00254 1.81903 A72 1.26651 0.00053 -0.00095 0.00176 0.00062 1.26713 A73 1.49237 -0.00023 -0.00626 0.00556 -0.00100 1.49137 A74 1.81478 -0.00049 -0.00192 -0.00032 -0.00220 1.81258 A75 1.26224 0.00060 -0.00088 0.00378 0.00269 1.26493 A76 2.23881 0.00010 -0.00812 0.00785 -0.00029 2.23852 A77 2.22968 -0.00055 0.00574 -0.00868 -0.00288 2.22680 A78 1.76554 0.00042 0.00025 0.00293 0.00320 1.76875 A79 2.24101 -0.00003 -0.01095 0.00996 -0.00099 2.24001 A80 2.21591 -0.00121 0.00607 -0.01146 -0.00539 2.21051 A81 1.76836 0.00124 0.00328 0.00542 0.00871 1.77706 A82 2.22597 0.00022 -0.01736 0.01982 0.00259 2.22857 A83 2.21879 -0.00137 0.00249 -0.01041 -0.00779 2.21100 A84 1.77326 0.00116 0.00781 0.00015 0.00818 1.78144 A85 2.21565 0.00024 -0.01665 0.01848 0.00188 2.21753 A86 2.25038 -0.00150 0.00299 -0.01100 -0.00798 2.24240 A87 1.76141 0.00127 0.00818 0.00042 0.00884 1.77025 A88 2.42472 0.00065 0.00127 0.00422 0.00562 2.43034 A89 2.42579 0.00137 0.00528 0.00165 0.00700 2.43280 A90 1.59431 0.00025 0.00348 -0.00315 0.00036 1.59467 A91 1.59477 0.00037 0.00242 -0.00669 -0.00436 1.59041 A92 2.42172 0.00121 0.00336 0.00296 0.00640 2.42812 A93 1.58569 0.00033 0.00166 -0.00479 -0.00325 1.58244 D1 -1.94079 0.00068 0.01713 0.07032 0.08754 -1.85325 D2 -1.72296 0.00106 0.03750 0.05062 0.08805 -1.63491 D3 0.32317 0.00065 0.03742 0.04926 0.08670 0.40988 D4 2.45785 0.00086 0.03311 0.05506 0.08814 2.54599 D5 0.19540 0.00025 0.01861 -0.01815 0.00030 0.19570 D6 2.29962 0.00011 0.01791 -0.01772 0.00019 2.29981 D7 -1.89800 0.00012 0.01845 -0.01859 -0.00017 -1.89817 D8 -0.00487 -0.00007 -0.00003 -0.00015 -0.00020 -0.00507 D9 2.09936 -0.00020 -0.00072 0.00029 -0.00031 2.09904 D10 -2.09826 -0.00019 -0.00019 -0.00058 -0.00068 -2.09894 D11 -2.07884 0.00014 -0.00090 0.00104 0.00007 -2.07878 D12 0.02538 0.00000 -0.00160 0.00147 -0.00005 0.02534 D13 2.11095 0.00001 -0.00106 0.00060 -0.00041 2.11054 D14 2.07108 0.00012 0.00231 -0.00212 0.00011 2.07119 D15 -2.10788 -0.00002 0.00161 -0.00169 0.00000 -2.10788 D16 -0.02231 -0.00001 0.00215 -0.00256 -0.00037 -0.02268 D17 -2.02954 0.00032 0.01345 -0.01292 0.00070 -2.02884 D18 2.21539 0.00036 0.00151 -0.00023 0.00138 2.21677 D19 1.02779 0.00010 0.00649 -0.00603 0.00048 1.02827 D20 -1.01048 0.00014 -0.00545 0.00666 0.00117 -1.00930 D21 2.71408 -0.00025 0.01355 -0.01731 -0.00373 2.71035 D22 0.67582 -0.00021 0.00161 -0.00462 -0.00304 0.67277 D23 -0.64503 0.00020 0.00652 -0.00456 0.00199 -0.64304 D24 -2.68329 0.00025 -0.00542 0.00813 0.00268 -2.68061 D25 -1.91635 0.00032 -0.00063 0.00220 0.00152 -1.91482 D26 2.49102 0.00015 -0.01373 0.01262 -0.00121 2.48981 D27 0.91952 0.00005 0.00682 -0.00546 0.00134 0.92086 D28 -0.95631 -0.00013 -0.00628 0.00496 -0.00139 -0.95770 D29 -0.71555 0.00022 -0.00102 0.00483 0.00381 -0.71174 D30 -2.59137 0.00004 -0.01412 0.01525 0.00108 -2.59029 D31 2.64947 -0.00026 0.00544 -0.00753 -0.00203 2.64744 D32 0.77365 -0.00044 -0.00766 0.00289 -0.00476 0.76888 D33 -2.55324 -0.00044 0.01318 -0.01499 -0.00187 -2.55511 D34 1.82102 -0.00036 -0.01447 0.01491 0.00044 1.82146 D35 0.96928 -0.00007 0.01218 -0.01393 -0.00174 0.96754 D36 -0.93965 0.00001 -0.01547 0.01596 0.00057 -0.93908 D37 2.59806 -0.00009 0.01672 -0.01958 -0.00287 2.59519 D38 0.68912 -0.00001 -0.01093 0.01032 -0.00056 0.68857 D39 -0.76730 0.00035 0.00997 -0.00701 0.00293 -0.76437 D40 -2.67623 0.00043 -0.01768 0.02288 0.00525 -2.67099 D41 2.95046 0.00011 0.02224 -0.04209 -0.01985 2.93062 D42 -1.19315 -0.00020 0.02145 -0.04422 -0.02277 -1.21592 D43 0.81925 -0.00017 0.02320 -0.04556 -0.02237 0.79688 D44 1.35112 0.00008 0.00942 -0.01051 -0.00106 1.35006 D45 -1.33353 -0.00005 -0.00877 0.01132 0.00257 -1.33096 D46 -0.62024 0.00018 0.02030 -0.02201 -0.00184 -0.62208 D47 2.97829 0.00004 0.00211 -0.00017 0.00179 2.98008 D48 -2.97633 0.00011 -0.00766 0.00911 0.00163 -2.97470 D49 0.62221 -0.00003 -0.02585 0.03095 0.00526 0.62746 D50 1.27056 0.00019 0.01017 -0.01015 -0.00003 1.27053 D51 -1.30077 -0.00006 -0.00881 0.00894 0.00009 -1.30068 D52 -3.04258 0.00003 -0.00097 0.00163 0.00080 -3.04179 D53 0.66928 -0.00022 -0.01995 0.02073 0.00091 0.67019 D54 -0.68295 0.00017 0.02678 -0.02892 -0.00233 -0.68528 D55 3.02891 -0.00008 0.00781 -0.00982 -0.00222 3.02670 D56 1.31615 0.00010 0.02123 -0.02435 -0.00321 1.31294 D57 -1.28912 -0.00023 -0.02519 0.02624 0.00118 -1.28795 D58 -0.64479 0.00014 0.03490 -0.03951 -0.00497 -0.64976 D59 3.03312 -0.00018 -0.01152 0.01108 -0.00058 3.03254 D60 -3.00693 0.00011 0.00833 -0.01037 -0.00189 -3.00882 D61 0.67098 -0.00021 -0.03809 0.04022 0.00249 0.67347 D62 -3.10496 -0.00030 0.00209 -0.01113 -0.00904 -3.11399 D63 -1.00414 -0.00011 0.00240 -0.00763 -0.00522 -1.00936 D64 1.05498 -0.00021 0.00157 -0.00967 -0.00810 1.04688 D65 1.09440 -0.00009 0.00035 -0.00705 -0.00670 1.08770 D66 -3.08797 0.00010 0.00065 -0.00354 -0.00289 -3.09086 D67 -1.02885 0.00000 -0.00018 -0.00558 -0.00576 -1.03461 D68 -1.00684 0.00005 0.00289 -0.00912 -0.00622 -1.01307 D69 1.09397 0.00024 0.00320 -0.00562 -0.00241 1.09156 D70 -3.13010 0.00013 0.00237 -0.00766 -0.00528 -3.13538 D71 -1.06456 -0.00013 -0.01135 0.01333 0.00200 -1.06256 D72 0.16332 0.00017 -0.01333 0.01380 0.00046 0.16378 D73 1.67255 0.00003 0.00489 -0.00612 -0.00117 1.67139 D74 2.90043 0.00033 0.00290 -0.00565 -0.00271 2.89772 D75 1.05176 0.00020 0.01013 -0.01343 -0.00329 1.04847 D76 -0.18559 -0.00046 0.00988 -0.01388 -0.00400 -0.18959 D77 -1.68334 0.00002 -0.00630 0.00605 -0.00027 -1.68361 D78 -2.92069 -0.00064 -0.00655 0.00560 -0.00098 -2.92167 D79 -3.04344 -0.00001 0.00821 -0.02050 -0.01229 -3.05573 D80 0.10693 0.00000 0.01073 -0.02375 -0.01302 0.09391 D81 1.11060 -0.00015 0.00791 -0.02318 -0.01527 1.09533 D82 -2.02222 -0.00014 0.01043 -0.02642 -0.01600 -2.03822 D83 -0.89129 0.00002 0.00889 -0.02136 -0.01247 -0.90376 D84 2.25907 0.00003 0.01142 -0.02461 -0.01320 2.24587 D85 -1.00177 -0.00018 -0.00984 0.01158 0.00173 -1.00004 D86 0.23408 0.00038 -0.00888 0.01285 0.00402 0.23810 D87 1.63453 0.00009 0.00737 -0.00546 0.00190 1.63643 D88 2.87037 0.00066 0.00833 -0.00419 0.00419 2.87456 D89 0.99630 0.00011 0.01056 -0.01052 0.00003 0.99633 D90 -0.24381 -0.00010 0.01312 -0.01193 0.00118 -0.24262 D91 -1.64098 -0.00018 -0.00658 0.00626 -0.00038 -1.64136 D92 -2.88109 -0.00039 -0.00401 0.00484 0.00078 -2.88031 D93 3.13535 0.00040 0.00398 -0.00685 -0.00286 3.13249 D94 -0.01455 0.00041 0.00162 -0.00375 -0.00214 -0.01669 D95 -1.01164 -0.00027 -0.02297 0.02548 0.00279 -1.00885 D96 0.22338 0.00033 -0.02528 0.02945 0.00413 0.22751 D97 1.65793 -0.00002 0.01780 -0.01904 -0.00115 1.65678 D98 2.89296 0.00059 0.01549 -0.01507 0.00018 2.89314 D99 1.01881 0.00029 0.02488 -0.02647 -0.00198 1.01683 D100 -0.21199 -0.00035 0.02728 -0.03210 -0.00487 -0.21686 D101 -1.65055 0.00008 -0.01591 0.01852 0.00248 -1.64806 D102 -2.88135 -0.00056 -0.01351 0.01289 -0.00041 -2.88176 D103 -1.67009 0.00009 0.00428 -0.00834 -0.00393 -1.67403 D104 0.92381 0.00044 0.00081 0.00778 0.00866 0.93247 D105 0.27332 0.00028 0.00907 -0.01408 -0.00505 0.26827 D106 2.86722 0.00063 0.00559 0.00204 0.00754 2.87476 D107 1.66310 -0.00011 -0.00701 0.00920 0.00211 1.66521 D108 -0.94920 -0.00018 0.00539 -0.00860 -0.00321 -0.95241 D109 -0.27911 -0.00023 -0.01083 0.01474 0.00396 -0.27515 D110 -2.89142 -0.00030 0.00157 -0.00306 -0.00136 -2.89277 D111 -1.63904 -0.00011 0.00387 -0.00662 -0.00273 -1.64177 D112 1.10686 -0.00012 -0.00414 0.00215 -0.00195 1.10490 D113 0.17789 0.00031 0.00782 -0.00899 -0.00125 0.17663 D114 2.92378 0.00029 -0.00018 -0.00023 -0.00048 2.92330 D115 1.65034 0.00008 -0.00531 0.01178 0.00628 1.65662 D116 -1.06346 -0.00015 -0.00049 -0.00326 -0.00392 -1.06738 D117 -0.18574 -0.00035 -0.00761 0.01132 0.00371 -0.18203 D118 -2.89954 -0.00057 -0.00279 -0.00372 -0.00649 -2.90603 D119 -1.65482 0.00013 0.00570 -0.00907 -0.00274 -1.65756 D120 1.03524 0.00045 -0.01373 0.02268 0.00913 1.04436 D121 0.20821 0.00024 0.02200 -0.02729 -0.00572 0.20249 D122 2.89827 0.00055 0.00258 0.00445 0.00615 2.90442 D123 1.64423 -0.00014 -0.00065 0.00361 0.00252 1.64675 D124 -1.07583 -0.00045 0.01602 -0.02545 -0.00949 -1.08532 D125 -0.20124 -0.00025 -0.01987 0.02520 0.00580 -0.19544 D126 -2.92130 -0.00056 -0.00319 -0.00386 -0.00622 -2.92751 D127 -0.45074 0.00004 0.00618 -0.00868 -0.00228 -0.45302 D128 2.26731 -0.00011 -0.00249 0.00289 0.00052 2.26783 D129 -2.30366 0.00035 0.00729 -0.00626 0.00118 -2.30248 D130 0.41439 0.00021 -0.00138 0.00532 0.00398 0.41838 D131 0.38804 -0.00030 0.00888 -0.00289 0.00601 0.39405 D132 1.80220 -0.00029 0.00831 -0.00212 0.00616 1.80836 D133 0.45636 -0.00015 -0.00394 0.00771 0.00356 0.45992 D134 -2.26055 0.00016 -0.00152 -0.00110 -0.00287 -2.26341 D135 2.30242 -0.00087 -0.00550 0.00509 -0.00046 2.30197 D136 -0.41448 -0.00057 -0.00308 -0.00373 -0.00689 -0.42137 D137 -0.36428 0.00077 -0.00357 0.00469 0.00113 -0.36316 D138 -1.79393 0.00050 -0.00327 0.00286 -0.00035 -1.79428 D139 -1.01927 -0.00168 -0.00056 -0.01662 -0.01728 -1.03655 D140 1.65305 -0.00151 -0.00716 -0.00046 -0.00771 1.64534 D141 1.04940 0.00057 -0.01071 0.01743 0.00679 1.05619 D142 -1.64234 0.00047 0.00276 -0.00049 0.00224 -1.64011 D143 -0.50318 0.00017 0.00482 -0.00909 -0.00401 -0.50719 D144 2.29356 -0.00007 0.00251 -0.00073 0.00199 2.29555 D145 -2.35916 0.00075 0.00517 -0.00603 -0.00077 -2.35993 D146 0.43757 0.00051 0.00285 0.00233 0.00523 0.44280 D147 0.35812 -0.00075 0.00051 -0.00606 -0.00550 0.35262 D148 1.77142 -0.00063 -0.00001 -0.00534 -0.00539 1.76602 D149 0.51372 -0.00010 -0.00475 0.00512 0.00021 0.51394 D150 -2.31201 0.00008 -0.00005 0.00065 0.00054 -2.31146 D151 2.37203 -0.00037 -0.00509 0.00197 -0.00322 2.36881 D152 -0.45369 -0.00020 -0.00038 -0.00251 -0.00289 -0.45659 D153 -0.34838 0.00026 -0.00889 0.00209 -0.00681 -0.35519 D154 -1.76122 0.00028 -0.00611 -0.00087 -0.00699 -1.76821 D155 -0.50110 0.00027 0.01267 -0.01633 -0.00311 -0.50421 D156 2.31040 0.00001 0.00028 0.00280 0.00336 2.31376 D157 -2.36042 0.00086 0.01404 -0.01449 0.00000 -2.36042 D158 0.45108 0.00060 0.00165 0.00465 0.00647 0.45755 D159 0.34570 -0.00073 0.01102 -0.01234 -0.00119 0.34451 D160 1.75394 -0.00051 0.00473 -0.00367 0.00085 1.75479 D161 0.49247 -0.00023 -0.01556 0.01972 0.00345 0.49592 D162 -2.28604 0.00001 -0.00051 -0.00215 -0.00305 -2.28910 D163 2.34641 -0.00077 -0.01518 0.01674 0.00100 2.34741 D164 -0.43211 -0.00053 -0.00013 -0.00512 -0.00550 -0.43761 D165 -0.36893 0.00075 -0.00933 0.01538 0.00589 -0.36304 D166 -1.77490 0.00064 -0.00293 0.00803 0.00537 -1.76953 D167 -1.15650 -0.00035 0.00785 -0.01126 -0.00352 -1.16002 D168 1.67155 -0.00036 -0.00054 -0.00264 -0.00320 1.66836 D169 1.12402 0.00148 -0.00184 0.01613 0.01446 1.13849 D170 -1.67960 0.00140 0.00522 0.00215 0.00748 -1.67212 D171 -1.10413 -0.00162 0.01503 -0.03200 -0.01701 -1.12115 D172 1.67646 -0.00141 -0.00641 -0.00155 -0.00766 1.66880 D173 1.11445 0.00162 -0.01110 0.02876 0.01770 1.13215 D174 -1.68763 0.00139 0.00756 0.00099 0.00834 -1.67929 Item Value Threshold Converged? Maximum Force 0.002339 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.379863 0.001800 NO RMS Displacement 0.057141 0.001200 NO Predicted change in Energy=-3.956548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.725417 -0.140023 -1.219828 2 16 0 -4.306999 -0.492307 -4.021050 3 52 0 -3.814018 0.001742 2.442725 4 6 0 -4.332093 1.203463 -4.873375 5 48 0 -0.907018 -0.069541 2.444166 6 6 0 -3.818622 1.095931 -6.315267 7 48 0 -4.975529 2.504239 3.363397 8 6 0 -3.790758 2.443449 -7.010553 9 48 0 -5.080733 -2.371042 3.551243 10 8 0 -3.428689 2.311136 -8.346904 11 52 0 -1.710465 -0.233034 -1.996853 12 8 0 -4.039377 3.547124 -6.502936 13 52 0 -6.122401 2.476458 -1.257800 14 52 0 -6.225183 -2.691591 -1.003003 15 1 0 -5.363460 1.564935 -4.828742 16 52 0 0.699330 2.229722 1.809183 17 1 0 -3.719258 1.890009 -4.283295 18 52 0 0.598586 -2.471601 1.977790 19 1 0 -2.802222 0.683245 -6.335560 20 48 0 -0.733233 -2.591698 -0.666683 21 1 0 -4.436174 0.412549 -6.909612 22 48 0 -0.620351 2.164891 -0.833089 23 1 0 -3.418956 3.185254 -8.799257 24 52 0 -7.798819 2.836267 3.717690 25 52 0 -3.819517 5.047893 2.707985 26 52 0 -4.029530 -5.008143 3.143558 27 52 0 -7.910054 -2.560215 3.958591 28 48 0 -4.142747 4.220111 -0.130317 29 48 0 -8.029105 2.073389 0.852339 30 48 0 -8.126497 -2.041203 1.035078 31 48 0 -4.314673 -4.430526 0.232083 32 48 0 -1.207300 4.397595 1.705557 33 48 0 -1.390936 -4.562132 2.093215 34 52 0 -1.525034 4.868214 -1.216562 35 52 0 -1.732257 -5.285269 -0.779326 36 48 0 -8.838190 0.148513 3.624204 37 52 0 -10.113300 0.063195 0.939205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.854124 0.000000 3 Te 3.776909 6.501346 0.000000 4 C 3.912552 1.898085 7.432217 0.000000 5 Cd 5.292447 7.316940 2.907874 8.179125 0.000000 6 C 5.321029 2.832745 8.826080 1.534362 9.303947 7 Cd 5.297229 7.997267 2.908476 8.363638 4.901235 8 C 6.409400 4.221647 9.763551 2.529455 10.199156 9 Cd 5.278903 7.840149 2.909207 9.182142 4.893100 10 O 7.647541 5.229124 11.040736 3.756126 11.334621 11 Te 3.114860 3.302511 4.918323 4.148595 4.516072 12 O 6.478960 4.748514 9.625246 2.869477 10.146062 13 Te 2.966307 4.443513 5.014652 4.230615 6.883813 14 Te 2.967627 4.198200 4.994077 5.808184 6.858644 15 H 4.042058 2.449637 7.597273 1.093787 8.684847 16 Te 6.649698 8.152569 5.073025 8.427633 2.875790 17 H 3.810277 2.467720 6.986692 1.093210 7.550315 18 Te 6.633704 7.998027 5.079829 9.206311 2.873020 19 H 5.526948 3.000539 8.862644 2.179247 9.013439 20 Cd 4.717438 5.332075 5.087788 6.712027 4.008599 21 H 5.723865 3.029726 9.382006 2.186924 10.009021 22 Cd 4.723745 5.551142 5.060600 5.570035 3.976841 23 H 8.379263 6.094616 11.690722 4.491533 11.971553 24 Te 6.533237 9.119228 5.053584 9.406946 7.586995 25 Te 6.569844 8.729912 5.053121 8.515832 5.894097 26 Te 6.574344 8.473569 5.063257 10.146271 5.884643 27 Te 6.543338 8.996273 5.063496 10.245521 7.585477 28 Cd 4.531811 6.113238 4.952095 5.624289 5.958105 29 Cd 4.484130 6.647315 4.958629 6.870842 7.605930 30 Cd 4.501825 6.523195 4.975195 7.735320 7.615370 31 Cd 4.548096 5.796444 4.978212 7.603147 5.960169 32 Cd 6.443990 8.143298 5.163518 7.952934 4.537733 33 Cd 6.453687 7.902602 5.179038 9.509251 4.532187 34 Te 5.943475 6.658804 6.504796 5.889165 6.177726 35 Te 5.968803 6.333289 6.532062 8.100866 6.186740 36 Cd 6.361038 8.910234 5.163308 9.676088 8.021442 37 Te 5.807925 7.656752 6.476519 8.276995 9.329424 6 7 8 9 10 6 C 0.000000 7 Cd 9.848772 0.000000 8 C 1.516577 10.441563 0.000000 9 Cd 10.533796 4.880032 11.678823 0.000000 10 O 2.399233 11.813601 1.390839 12.892554 0.000000 11 Te 4.985897 6.847305 6.052138 6.834556 7.053244 12 O 2.468258 9.965366 1.239994 11.713054 2.302352 13 Te 5.726363 4.761465 6.207401 6.907258 7.585435 14 Te 6.953920 6.900995 8.269566 4.706770 9.315607 15 H 2.194594 8.254933 2.829396 9.262613 4.083824 16 Te 9.365044 5.890244 9.899207 7.590187 10.963269 17 H 2.183883 7.773506 2.783765 9.021649 4.095693 18 Te 10.050562 7.599319 11.145150 5.894110 12.070328 19 H 1.097173 10.104902 2.128646 10.595714 2.662329 20 Cd 7.417866 7.759330 8.657128 6.061382 9.502056 21 H 1.096188 10.497656 2.133379 10.844046 2.585627 22 Cd 6.436295 6.057494 6.949111 7.726064 8.022816 23 H 3.270353 12.280752 1.971794 13.644368 0.984277 24 Te 10.933022 2.864739 11.459235 5.876373 12.842439 25 Te 9.850740 2.869862 10.061508 7.572473 11.395313 26 Te 11.259377 7.574901 12.597191 2.868021 13.636846 27 Te 11.647291 5.883399 12.740777 2.864747 13.972756 28 Cd 6.936798 3.980425 7.114639 7.607694 8.465599 29 Cd 8.370075 3.976854 8.940112 5.977453 10.288169 30 Cd 9.078929 6.000893 10.180517 3.964411 11.359306 31 Cd 8.582283 7.637593 9.999090 3.980597 10.946871 32 Cd 9.058344 4.531312 9.298576 8.014019 10.504278 33 Cd 10.421607 8.024728 11.735242 4.532254 12.664530 34 Te 6.744439 6.202445 6.677074 9.369194 7.810526 35 Te 8.701682 9.399862 10.138969 6.201520 10.855942 36 Cd 11.175274 4.531844 11.993389 4.524595 13.313417 37 Te 9.660066 6.183210 10.432584 6.170493 11.660578 11 12 13 14 15 11 Te 0.000000 12 O 6.325995 0.000000 13 Te 5.229983 5.744282 0.000000 14 Te 5.235925 8.599335 5.175346 0.000000 15 H 4.959502 2.912935 3.762778 5.787646 0.000000 16 Te 5.134023 9.658272 7.483534 8.948553 9.014511 17 H 3.710846 2.788425 3.908023 6.166930 1.762551 18 Te 5.112796 11.386767 8.951201 7.449655 9.908001 19 H 4.566824 3.124159 6.326361 7.179299 3.099647 20 Cd 2.878825 9.092721 7.421507 5.503145 7.485943 21 H 5.655216 3.185654 6.248685 6.908275 2.553012 22 Cd 2.879712 6.763689 5.527207 7.418115 6.230752 23 H 7.802329 2.406026 8.042673 10.158434 4.708664 24 Te 8.896328 10.913291 5.262636 7.437640 8.977124 25 Te 7.380501 9.334973 5.257661 8.913937 8.444940 26 Te 7.389422 12.893702 8.931479 5.232713 10.418363 27 Te 8.906065 12.717126 7.468234 5.241514 10.035897 28 Cd 5.406520 6.408891 2.868898 7.271159 5.533110 29 Cd 7.304977 8.496463 2.872397 5.422312 6.295941 30 Cd 7.323082 10.235018 5.448206 2.862127 7.417748 31 Cd 5.419316 10.444097 7.293426 2.863457 7.915646 32 Cd 5.950104 8.724868 6.052311 9.097912 8.245889 33 Cd 5.964213 12.110660 9.119090 6.037834 10.061579 34 Te 5.163910 6.001079 5.182469 8.904361 6.220370 35 Te 5.196915 10.774677 8.930101 5.192647 8.746925 36 Cd 9.085501 11.710599 6.052173 6.025367 9.248368 37 Te 8.905943 10.218403 5.155380 5.145723 7.621379 16 17 18 19 20 16 Te 0.000000 17 H 7.533764 0.000000 18 Te 4.705424 8.767474 0.000000 19 H 8.999405 2.551279 9.519997 0.000000 20 Cd 5.606090 6.487059 2.963343 6.866013 0.000000 21 H 10.280705 3.097483 10.613813 1.752886 7.855663 22 Cd 2.954210 4.645719 5.557329 6.101887 4.760838 23 H 11.419821 4.707627 12.817386 3.565139 10.330782 24 Te 8.730913 9.030724 10.085491 11.431068 9.930158 25 Te 5.400918 7.672045 8.751892 10.093104 8.903757 26 Te 8.748107 10.140953 5.404861 11.124382 5.587729 27 Te 10.083896 10.261382 8.736612 11.940667 8.538203 28 Cd 5.582922 4.780789 8.467784 7.267150 7.636310 29 Cd 8.782116 6.706947 9.816345 8.995482 8.792054 30 Cd 9.835409 7.947532 8.786411 9.491934 7.606536 31 Cd 8.484479 7.790528 5.570008 8.460030 4.125019 32 Cd 2.888884 6.961628 7.107826 8.999985 7.396113 33 Cd 7.111904 9.365419 2.888225 10.027460 3.454304 34 Te 4.589615 4.805119 8.281698 6.734190 7.521942 35 Te 8.311925 8.228644 4.577254 8.224337 2.875076 36 Cd 9.929251 9.579396 9.931185 11.658291 9.571354 37 Te 11.061811 8.455503 11.056598 10.332401 9.879929 21 22 23 24 25 21 H 0.000000 22 Cd 7.386159 0.000000 23 H 3.506192 8.504891 0.000000 24 Te 11.407074 8.525887 13.265706 0.000000 25 Te 10.694150 5.575443 11.663897 4.663223 0.000000 26 Te 11.428713 8.881928 14.496048 8.721923 10.067657 27 Te 11.790802 9.921018 14.695002 5.403001 8.728106 28 Cd 7.780904 4.138248 8.760441 5.485348 2.974165 29 Cd 8.712946 7.598597 10.753744 2.974097 5.478296 30 Cd 9.097113 8.804743 12.090944 5.576154 8.461914 31 Cd 8.629829 7.634274 11.847680 8.780377 9.808961 32 Cd 10.026333 3.431355 10.803347 7.066439 2.872530 33 Cd 10.727153 7.376306 13.519645 9.921501 9.931190 34 Te 7.793491 2.876362 7.994783 8.236263 4.549616 35 Te 8.795266 7.532869 11.786179 11.089891 11.103704 36 Cd 11.419665 9.563793 13.890007 2.883237 7.073222 37 Te 9.693076 9.883028 12.222894 4.557053 8.221162 26 27 28 29 30 26 Te 0.000000 27 Te 4.659947 0.000000 28 Cd 9.792434 8.768386 0.000000 29 Cd 8.449520 5.579719 4.547285 0.000000 30 Cd 5.480289 2.977105 7.512155 4.119800 0.000000 31 Cd 2.981884 5.505606 8.659932 7.515494 4.569865 32 Cd 9.924755 9.920394 3.466812 7.257199 9.475387 33 Cd 2.874773 7.070092 9.468070 9.467587 7.269285 34 Te 11.082670 11.078459 2.907299 7.375251 9.817802 35 Te 4.554479 8.248573 9.827713 9.821531 7.396102 36 Cd 7.067202 2.882787 7.260959 3.470304 3.464815 37 Te 8.221308 4.566538 7.353321 2.896946 2.895699 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.474314 0.000000 33 Cd 3.468338 8.969990 0.000000 34 Te 9.815662 2.976779 9.995200 0.000000 35 Te 2.902138 10.010399 2.981765 10.165006 0.000000 36 Cd 7.275734 8.942394 8.944032 9.959460 9.970524 37 Te 7.370050 9.934342 9.940071 10.074415 10.089663 36 37 36 Cd 0.000000 37 Te 2.973618 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.175320 -0.041886 2.193253 2 16 0 0.973607 0.972092 4.738957 3 52 0 -0.314288 -0.045446 -1.551785 4 6 0 2.537086 0.060417 5.310890 5 48 0 1.229286 2.244696 -2.461926 6 6 0 3.169506 0.767619 6.516783 7 48 0 0.719072 -2.629476 -2.396882 8 6 0 4.443618 0.083173 6.973044 9 48 0 -3.192989 0.238291 -1.861721 10 8 0 4.941685 0.670606 8.131183 11 52 0 1.995494 2.477033 1.982604 12 8 0 5.013876 -0.869925 6.421687 13 52 0 1.456220 -2.714987 2.306399 14 52 0 -2.702700 0.322306 2.818689 15 1 0 2.237742 -0.965309 5.544662 16 52 0 4.095178 2.188085 -2.693508 17 1 0 3.231618 0.014194 4.467921 18 52 0 0.326864 4.956199 -2.165900 19 1 0 3.413400 1.808963 6.272022 20 48 0 0.295830 4.448870 0.753527 21 1 0 2.476126 0.808986 7.364804 22 48 0 4.113212 1.655972 0.212329 23 1 0 5.763995 0.220391 8.431039 24 52 0 -0.682318 -5.074695 -1.883323 25 52 0 3.533690 -3.180115 -2.500968 26 52 0 -4.546180 2.732349 -1.444474 27 52 0 -5.019653 -1.901904 -1.323543 28 48 0 3.564650 -2.442325 0.380067 29 48 0 -0.541523 -4.300165 0.984695 30 48 0 -3.855200 -1.890608 1.416361 31 48 0 -3.377497 2.652671 1.297690 32 48 0 4.765948 -0.593484 -2.295275 33 48 0 -2.431010 4.677166 -1.354657 34 52 0 5.836550 -0.631123 0.482063 35 52 0 -2.318192 5.342797 1.549672 36 48 0 -3.319771 -4.218758 -1.093216 37 52 0 -3.280320 -4.696647 1.841485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0111294 0.0109082 0.0080690 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3409.4829091077 Hartrees. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13238 LenP2D= 33004. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44185784 A.U. after 14 cycles Convg = 0.8631D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13238 LenP2D= 33004. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000175749 -0.000052459 -0.001953761 2 16 -0.000290396 -0.000011943 0.000018705 3 52 0.000418142 0.000040702 0.001163724 4 6 0.000904615 -0.000488766 0.000218078 5 48 -0.000456337 -0.000000139 -0.000010604 6 6 0.000041923 0.000714617 0.000027725 7 48 0.000045682 -0.000127086 -0.000394189 8 6 0.000241091 0.000374765 -0.000239367 9 48 0.000059577 0.000129854 -0.000208312 10 8 -0.000827566 -0.000815699 0.001075387 11 52 -0.000686320 0.000106304 -0.000129248 12 8 -0.000123586 -0.000461799 -0.000587742 13 52 0.000377319 -0.000217199 0.000737579 14 52 0.000372305 -0.000013224 -0.000374161 15 1 -0.000326785 0.000156655 -0.000212956 16 52 0.000090357 0.000543559 0.000037829 17 1 -0.000061175 0.000250668 -0.000010906 18 52 -0.000058052 -0.000605382 -0.000066187 19 1 0.000387361 -0.000245484 -0.000159359 20 48 0.000173582 0.000125981 -0.000001437 21 1 -0.000152465 -0.000192296 -0.000162212 22 48 0.000123556 -0.000219516 -0.000242642 23 1 0.000380760 0.000624039 0.000220155 24 52 -0.000457804 -0.000382202 -0.000037108 25 52 0.000242668 0.000134000 -0.000215697 26 52 0.000755627 -0.000255423 -0.000560255 27 52 -0.000682386 0.000669193 -0.000095276 28 48 -0.000370962 0.000190449 -0.000161841 29 48 -0.000057758 0.000186259 -0.000048879 30 48 -0.000018847 -0.000277722 0.000527220 31 48 -0.000555678 -0.000002190 0.000608322 32 48 0.000121443 -0.000086739 0.000746927 33 48 -0.000131543 0.000347850 0.000520201 34 52 -0.000184805 -0.000489398 -0.000038390 35 52 -0.000087805 0.000425011 -0.000190338 36 48 0.000332076 -0.000103617 0.000132038 37 52 0.000637936 0.000028377 0.000066977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001953761 RMS 0.000424917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001345615 RMS 0.000214786 Search for a local minimum. Step number 22 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 DE= -4.94D-04 DEPred=-3.96D-04 R= 1.25D+00 SS= 1.41D+00 RLast= 1.98D-01 DXNew= 4.0092D+00 5.9303D-01 Trust test= 1.25D+00 RLast= 1.98D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00215 0.00236 0.00349 0.00575 0.00749 Eigenvalues --- 0.01031 0.01143 0.01283 0.01361 0.01450 Eigenvalues --- 0.01522 0.01734 0.01891 0.02222 0.02339 Eigenvalues --- 0.02464 0.02619 0.02657 0.02729 0.02834 Eigenvalues --- 0.03323 0.03382 0.03514 0.03652 0.03984 Eigenvalues --- 0.04711 0.04800 0.05075 0.05164 0.05248 Eigenvalues --- 0.05343 0.05515 0.05641 0.05777 0.05872 Eigenvalues --- 0.06189 0.06281 0.06430 0.06532 0.06603 Eigenvalues --- 0.06657 0.06833 0.06932 0.07010 0.07054 Eigenvalues --- 0.07165 0.07235 0.07328 0.07441 0.07556 Eigenvalues --- 0.07603 0.07656 0.07737 0.07810 0.07892 Eigenvalues --- 0.07948 0.08137 0.08174 0.08313 0.08377 Eigenvalues --- 0.08420 0.08549 0.08720 0.09013 0.09268 Eigenvalues --- 0.09368 0.09487 0.09912 0.10192 0.10480 Eigenvalues --- 0.10824 0.11340 0.11512 0.11693 0.12228 Eigenvalues --- 0.12457 0.12542 0.12693 0.12794 0.13068 Eigenvalues --- 0.13791 0.14745 0.15237 0.15930 0.16075 Eigenvalues --- 0.16688 0.17234 0.18505 0.18753 0.20417 Eigenvalues --- 0.22037 0.22320 0.22630 0.25152 0.25558 Eigenvalues --- 0.26288 0.28404 0.30033 0.36431 0.37236 Eigenvalues --- 0.37262 0.37371 0.47141 0.54555 0.82756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-5.91898675D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.54429 -0.34832 -0.10397 -0.09200 Iteration 1 RMS(Cart)= 0.05669791 RMS(Int)= 0.00096764 Iteration 2 RMS(Cart)= 0.00203711 RMS(Int)= 0.00016930 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00016929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016929 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.39351 -0.00016 0.00869 -0.00190 0.00679 5.40030 R2 7.13732 0.00093 0.03210 0.02885 0.06057 7.19790 R3 5.88623 -0.00045 -0.00134 -0.00958 -0.01090 5.87533 R4 5.60551 -0.00015 -0.00279 -0.00633 -0.00909 5.59642 R5 5.60800 0.00000 0.00130 0.00147 0.00274 5.61074 R6 3.58686 -0.00014 -0.00053 0.00140 0.00087 3.58773 R7 5.49509 -0.00003 0.00314 -0.00026 0.00292 5.49801 R8 5.49622 0.00006 0.00334 0.00435 0.00772 5.50394 R9 5.49760 0.00011 0.00210 0.00555 0.00786 5.50546 R10 2.89952 -0.00019 -0.00128 -0.00046 -0.00175 2.89778 R11 2.06696 0.00035 -0.00059 0.00125 0.00067 2.06762 R12 2.06587 0.00012 -0.00084 0.00010 -0.00074 2.06513 R13 5.43446 0.00031 0.00078 0.00328 0.00405 5.43850 R14 5.42922 0.00026 0.00047 0.00332 0.00374 5.43296 R15 2.86591 -0.00046 0.00071 -0.00173 -0.00102 2.86489 R16 2.07336 0.00045 -0.00053 0.00131 0.00078 2.07414 R17 2.07149 0.00029 -0.00105 0.00126 0.00022 2.07171 R18 5.41357 0.00019 0.00109 0.00157 0.00258 5.41615 R19 5.42325 0.00016 0.00117 0.00061 0.00173 5.42499 R20 2.62831 -0.00135 0.00000 -0.00318 -0.00318 2.62513 R21 2.34325 -0.00062 0.00000 -0.00085 -0.00084 2.34240 R22 5.41977 0.00034 -0.00025 0.00387 0.00364 5.42341 R23 5.41359 0.00036 0.00002 0.00499 0.00504 5.41862 R24 1.86001 0.00046 -0.00028 0.00112 0.00083 1.86084 R25 5.44019 -0.00017 -0.00071 -0.00237 -0.00312 5.43707 R26 5.44187 -0.00012 -0.00210 -0.00201 -0.00406 5.43780 R27 5.42143 -0.00034 0.00089 -0.00231 -0.00136 5.42007 R28 5.42804 -0.00026 -0.00007 -0.00153 -0.00161 5.42643 R29 5.40864 0.00016 -0.00008 0.00299 0.00308 5.41172 R30 5.41115 -0.00026 -0.00071 -0.00247 -0.00301 5.40814 R31 5.58265 0.00039 0.00224 0.00444 0.00674 5.58939 R32 5.45920 -0.00024 -0.00356 -0.00513 -0.00875 5.45045 R33 5.59991 0.00014 0.00147 -0.00081 0.00070 5.60060 R34 5.45795 -0.00040 -0.00374 -0.00803 -0.01193 5.44603 R35 5.43311 -0.00026 0.00089 -0.00413 -0.00323 5.42988 R36 5.43554 -0.00022 0.00160 -0.00443 -0.00283 5.43271 R37 5.62023 -0.00018 0.00011 -0.00627 -0.00610 5.61413 R38 5.44853 -0.00036 -0.00183 -0.00586 -0.00791 5.44061 R39 5.62036 0.00010 0.00048 -0.00092 -0.00040 5.61996 R40 5.42829 -0.00021 -0.00246 -0.00297 -0.00550 5.42279 R41 5.63494 -0.00021 0.00213 -0.00586 -0.00360 5.63134 R42 5.43253 -0.00046 -0.00456 -0.00866 -0.01336 5.41918 R43 5.62591 -0.00024 0.00235 -0.00642 -0.00393 5.62198 R44 5.44768 -0.00046 -0.00411 -0.00927 -0.01357 5.43411 R45 5.49400 -0.00018 0.00034 -0.00350 -0.00315 5.49085 R46 5.47443 -0.00035 0.00049 -0.00634 -0.00578 5.46866 R47 5.47208 -0.00025 0.00447 -0.00361 0.00098 5.47306 R48 5.48425 -0.00002 0.00348 -0.00033 0.00323 5.48748 A1 2.74145 -0.00028 -0.00200 -0.00260 -0.00474 2.73671 A2 1.16971 -0.00029 0.00061 -0.00111 -0.00044 1.16927 A3 1.73691 0.00038 0.00186 0.00526 0.00685 1.74376 A4 1.61048 0.00017 0.00355 0.00679 0.01048 1.62096 A5 1.58025 0.00002 -0.00373 -0.00209 -0.00581 1.57445 A6 1.66388 -0.00020 -0.00440 -0.00621 -0.01060 1.65328 A7 1.65427 -0.00010 0.00105 -0.00347 -0.00243 1.65184 A8 2.07030 -0.00003 0.00005 0.00068 0.00051 2.07081 A9 2.07341 0.00005 -0.00103 0.00007 -0.00094 2.07247 A10 2.11921 0.00004 0.00256 0.00178 0.00426 2.12347 A11 1.90552 -0.00007 -0.00078 -0.00100 -0.00178 1.90374 A12 1.81398 -0.00005 0.00538 -0.00198 0.00343 1.81741 A13 1.81614 -0.00003 0.00495 -0.00460 0.00039 1.81653 A14 1.80680 0.00003 0.01007 -0.00287 0.00732 1.81412 A15 2.00443 0.00000 -0.00348 0.00280 -0.00100 2.00343 A16 1.99885 0.00005 -0.00538 0.00113 -0.00464 1.99421 A17 1.99025 -0.00001 -0.00584 0.00330 -0.00293 1.98732 A18 1.93365 0.00010 -0.00058 0.00070 0.00012 1.93377 A19 1.86439 0.00003 -0.00193 -0.00045 -0.00239 1.86200 A20 1.88733 0.00014 0.00011 0.00283 0.00293 1.89027 A21 1.95741 -0.00021 0.00046 -0.00276 -0.00231 1.95510 A22 1.94298 -0.00007 0.00192 -0.00024 0.00167 1.94465 A23 1.87447 0.00003 -0.00009 0.00009 -0.00001 1.87445 A24 2.13969 0.00005 -0.00175 0.00021 -0.00165 2.13804 A25 2.14636 0.00000 -0.00168 0.00062 -0.00127 2.14509 A26 1.91760 -0.00002 -0.00117 -0.00031 -0.00161 1.91600 A27 1.95488 -0.00025 -0.00007 -0.00098 -0.00105 1.95383 A28 1.93238 0.00015 0.00046 0.00244 0.00290 1.93527 A29 1.94408 0.00007 -0.00008 -0.00063 -0.00071 1.94337 A30 1.88463 0.00009 0.00126 0.00129 0.00254 1.88717 A31 1.89199 0.00004 -0.00061 -0.00153 -0.00215 1.88984 A32 1.85185 -0.00009 -0.00098 -0.00058 -0.00155 1.85031 A33 2.13229 0.00001 -0.00166 0.00090 -0.00095 2.13133 A34 2.12876 0.00007 -0.00216 0.00188 -0.00031 2.12845 A35 1.89917 0.00000 -0.00143 0.00303 0.00142 1.90059 A36 1.93987 -0.00031 0.00027 -0.00121 -0.00095 1.93893 A37 2.21365 0.00049 0.00050 0.00190 0.00240 2.21605 A38 2.12963 -0.00018 -0.00075 -0.00068 -0.00143 2.12821 A39 2.13671 -0.00010 -0.00448 -0.00027 -0.00549 2.13122 A40 2.13894 -0.00007 -0.00370 -0.00090 -0.00543 2.13351 A41 1.89810 0.00020 -0.00344 0.00431 -0.00004 1.89806 A42 1.93870 -0.00067 0.00014 -0.00401 -0.00387 1.93484 A43 1.81087 0.00004 -0.00005 0.00260 0.00256 1.81342 A44 1.81392 0.00011 -0.00042 0.00237 0.00205 1.81597 A45 1.94659 -0.00033 -0.00735 -0.00299 -0.01044 1.93615 A46 1.77838 0.00023 0.00193 0.00738 0.00939 1.78777 A47 1.75121 0.00014 -0.00027 0.00584 0.00565 1.75686 A48 1.82826 -0.00017 -0.00736 0.00122 -0.00622 1.82204 A49 1.76437 0.00006 -0.00687 0.00219 -0.00469 1.75968 A50 1.78899 0.00007 -0.00424 0.00363 -0.00080 1.78820 A51 1.84843 -0.00043 -0.01492 -0.00453 -0.01995 1.82848 A52 1.50116 -0.00017 -0.00004 -0.00225 -0.00228 1.49888 A53 1.81238 -0.00015 -0.00099 -0.00150 -0.00257 1.80982 A54 1.25514 0.00026 0.00002 0.00716 0.00715 1.26229 A55 1.51399 -0.00013 0.00059 -0.00085 -0.00023 1.51376 A56 1.81078 -0.00017 -0.00076 -0.00260 -0.00351 1.80727 A57 1.26269 0.00019 0.00027 0.00431 0.00447 1.26716 A58 2.13139 0.00030 0.00652 0.00261 0.00911 2.14050 A59 2.25433 -0.00034 -0.00430 -0.00015 -0.00458 2.24975 A60 1.80195 -0.00001 0.00102 -0.00335 -0.00225 1.79970 A61 2.15176 0.00031 0.00709 0.00321 0.01033 2.16209 A62 2.22643 -0.00033 -0.00312 0.00050 -0.00279 2.22364 A63 1.81225 -0.00003 0.00012 -0.00401 -0.00394 1.80831 A64 1.49816 -0.00019 -0.00024 -0.00396 -0.00417 1.49400 A65 1.81648 -0.00006 -0.00136 -0.00251 -0.00399 1.81249 A66 1.26792 0.00014 0.00061 0.00082 0.00129 1.26921 A67 1.49821 -0.00015 0.00130 -0.00255 -0.00128 1.49693 A68 1.81868 -0.00015 -0.00100 -0.00265 -0.00375 1.81492 A69 1.26903 0.00017 0.00025 0.00707 0.00728 1.27631 A70 1.49636 -0.00018 0.00485 -0.00257 0.00247 1.49883 A71 1.81903 -0.00010 0.00118 -0.00192 -0.00081 1.81822 A72 1.26713 0.00022 0.00132 0.00515 0.00660 1.27373 A73 1.49137 -0.00021 0.00357 -0.00389 -0.00007 1.49130 A74 1.81258 -0.00001 0.00017 -0.00173 -0.00160 1.81098 A75 1.26493 0.00016 0.00223 0.00158 0.00400 1.26893 A76 2.23852 0.00015 0.00537 -0.00153 0.00389 2.24241 A77 2.22680 -0.00036 -0.00516 -0.00023 -0.00545 2.22135 A78 1.76875 0.00015 0.00108 -0.00157 -0.00053 1.76822 A79 2.24001 0.00023 0.00680 0.00092 0.00770 2.24771 A80 2.21051 -0.00011 -0.00691 0.00158 -0.00547 2.20504 A81 1.77706 -0.00015 0.00240 -0.00508 -0.00257 1.77449 A82 2.22857 0.00044 0.01305 0.00557 0.01852 2.24709 A83 2.21100 -0.00028 -0.00583 -0.00015 -0.00627 2.20472 A84 1.78144 -0.00018 -0.00092 -0.00655 -0.00765 1.77379 A85 2.21753 0.00047 0.01218 0.00484 0.01697 2.23450 A86 2.24240 -0.00050 -0.00632 -0.00311 -0.00962 2.23278 A87 1.77025 0.00001 -0.00077 -0.00321 -0.00413 1.76612 A88 2.43034 0.00034 0.00199 0.00904 0.01093 2.44127 A89 2.43280 0.00037 0.00035 0.00822 0.00848 2.44128 A90 1.59467 0.00028 -0.00182 0.00465 0.00280 1.59747 A91 1.59041 0.00032 -0.00383 0.00412 0.00029 1.59070 A92 2.42812 0.00017 0.00129 0.00670 0.00792 2.43604 A93 1.58244 0.00028 -0.00278 0.00630 0.00355 1.58599 D1 -1.85325 0.00022 0.03925 0.02994 0.06911 -1.78413 D2 -1.63491 0.00031 0.02600 0.02155 0.04763 -1.58728 D3 0.40988 0.00014 0.02531 0.02027 0.04553 0.45540 D4 2.54599 0.00028 0.02897 0.02442 0.05346 2.59944 D5 0.19570 0.00006 -0.01220 -0.00812 -0.02018 0.17552 D6 2.29981 0.00002 -0.01180 -0.00786 -0.01962 2.28019 D7 -1.89817 0.00002 -0.01234 -0.00733 -0.01960 -1.91777 D8 -0.00507 0.00000 -0.00012 -0.00033 -0.00042 -0.00549 D9 2.09904 -0.00004 0.00028 -0.00007 0.00014 2.09918 D10 -2.09894 -0.00005 -0.00025 0.00046 0.00015 -2.09878 D11 -2.07878 0.00004 0.00063 -0.00040 0.00026 -2.07851 D12 0.02534 0.00000 0.00103 -0.00014 0.00082 0.02616 D13 2.11054 0.00000 0.00050 0.00039 0.00084 2.11138 D14 2.07119 0.00005 -0.00146 -0.00067 -0.00207 2.06913 D15 -2.10788 0.00001 -0.00106 -0.00040 -0.00151 -2.10939 D16 -0.02268 0.00000 -0.00159 0.00013 -0.00149 -0.02417 D17 -2.02884 -0.00006 -0.00853 -0.00295 -0.01168 -2.04052 D18 2.21677 0.00025 -0.00020 -0.00164 -0.00198 2.21479 D19 1.02827 -0.00015 -0.00403 -0.00027 -0.00431 1.02396 D20 -1.00930 0.00016 0.00430 0.00104 0.00538 -1.00392 D21 2.71035 -0.00037 -0.01111 -0.00846 -0.01957 2.69078 D22 0.67277 -0.00007 -0.00278 -0.00715 -0.00987 0.66290 D23 -0.64304 -0.00005 -0.00308 0.00485 0.00172 -0.64131 D24 -2.68061 0.00026 0.00525 0.00616 0.01142 -2.66919 D25 -1.91482 0.00021 0.00117 0.00743 0.00873 -1.90610 D26 2.48981 0.00028 0.00851 0.00261 0.01122 2.50103 D27 0.92086 -0.00002 -0.00388 0.00314 -0.00068 0.92018 D28 -0.95770 0.00006 0.00346 -0.00168 0.00182 -0.95588 D29 -0.71174 0.00008 0.00283 0.00888 0.01176 -0.69998 D30 -2.59029 0.00016 0.01017 0.00406 0.01426 -2.57604 D31 2.64744 -0.00026 -0.00489 -0.00457 -0.00950 2.63793 D32 0.76888 -0.00018 0.00245 -0.00939 -0.00701 0.76188 D33 -2.55511 -0.00050 -0.00983 -0.00360 -0.01337 -2.56848 D34 1.82146 -0.00008 0.00989 -0.00049 0.00943 1.83089 D35 0.96754 -0.00022 -0.00908 -0.00197 -0.01107 0.95647 D36 -0.93908 0.00019 0.01063 0.00115 0.01173 -0.92735 D37 2.59519 -0.00025 -0.01289 -0.00629 -0.01918 2.57601 D38 0.68857 0.00016 0.00682 -0.00317 0.00363 0.69219 D39 -0.76437 0.00007 -0.00500 0.00726 0.00228 -0.76208 D40 -2.67099 0.00049 0.01471 0.01038 0.02509 -2.64590 D41 2.93062 -0.00009 -0.02535 -0.04597 -0.07132 2.85930 D42 -1.21592 -0.00027 -0.02639 -0.04922 -0.07560 -1.29153 D43 0.79688 -0.00015 -0.02744 -0.04796 -0.07540 0.72148 D44 1.35006 0.00005 -0.00681 0.00179 -0.00504 1.34502 D45 -1.33096 -0.00001 0.00715 0.00045 0.00759 -1.32337 D46 -0.62208 0.00012 -0.01442 0.00719 -0.00713 -0.62921 D47 2.98008 0.00005 -0.00046 0.00585 0.00551 2.98559 D48 -2.97470 0.00008 0.00602 -0.00229 0.00358 -2.97112 D49 0.62746 0.00002 0.01998 -0.00363 0.01621 0.64368 D50 1.27053 0.00009 -0.00669 0.00711 0.00044 1.27097 D51 -1.30068 -0.00008 0.00583 -0.00621 -0.00034 -1.30102 D52 -3.04179 0.00002 0.00117 0.00325 0.00431 -3.03748 D53 0.67019 -0.00015 0.01369 -0.01008 0.00353 0.67372 D54 -0.68528 0.00008 -0.01898 0.01170 -0.00713 -0.69241 D55 3.02670 -0.00009 -0.00645 -0.00162 -0.00791 3.01879 D56 1.31294 0.00004 -0.01577 0.00332 -0.01234 1.30061 D57 -1.28795 -0.00010 0.01737 -0.00514 0.01212 -1.27582 D58 -0.64976 0.00006 -0.02584 0.00687 -0.01864 -0.66840 D59 3.03254 -0.00008 0.00730 -0.00159 0.00582 3.03835 D60 -3.00882 0.00002 -0.00651 -0.00232 -0.00893 -3.01775 D61 0.67347 -0.00012 0.02662 -0.01078 0.01553 0.68900 D62 -3.11399 -0.00015 -0.00638 -0.01927 -0.02565 -3.13965 D63 -1.00936 -0.00010 -0.00451 -0.01660 -0.02111 -1.03048 D64 1.04688 -0.00007 -0.00548 -0.01615 -0.02164 1.02524 D65 1.08770 -0.00011 -0.00384 -0.01734 -0.02118 1.06652 D66 -3.09086 -0.00006 -0.00197 -0.01468 -0.01664 -3.10750 D67 -1.03461 -0.00003 -0.00294 -0.01422 -0.01717 -1.05178 D68 -1.01307 0.00005 -0.00536 -0.01538 -0.02074 -1.03381 D69 1.09156 0.00010 -0.00349 -0.01271 -0.01620 1.07536 D70 -3.13538 0.00013 -0.00446 -0.01226 -0.01672 3.13108 D71 -1.06256 -0.00014 0.00853 -0.00248 0.00600 -1.05656 D72 0.16378 0.00011 0.00870 0.00458 0.01321 0.17699 D73 1.67139 -0.00008 -0.00391 -0.00109 -0.00510 1.66629 D74 2.89772 0.00016 -0.00374 0.00597 0.00212 2.89984 D75 1.04847 0.00008 -0.00845 0.00117 -0.00729 1.04118 D76 -0.18959 -0.00010 -0.00901 -0.00344 -0.01238 -0.20197 D77 -1.68361 0.00001 0.00405 -0.00010 0.00396 -1.67965 D78 -2.92167 -0.00017 0.00349 -0.00472 -0.00112 -2.92280 D79 -3.05573 0.00002 -0.01228 -0.02522 -0.03750 -3.09323 D80 0.09391 -0.00001 -0.01428 -0.02753 -0.04182 0.05209 D81 1.09533 -0.00007 -0.01367 -0.02853 -0.04220 1.05312 D82 -2.03822 -0.00010 -0.01567 -0.03084 -0.04651 -2.08474 D83 -0.90376 -0.00003 -0.01287 -0.02774 -0.04060 -0.94436 D84 2.24587 -0.00006 -0.01486 -0.03005 -0.04491 2.20096 D85 -1.00004 -0.00013 0.00739 -0.00842 -0.00098 -1.00102 D86 0.23810 -0.00003 0.00818 -0.00830 -0.00018 0.23792 D87 1.63643 0.00004 -0.00386 0.00315 -0.00069 1.63574 D88 2.87456 0.00015 -0.00307 0.00326 0.00012 2.87468 D89 0.99633 0.00012 -0.00685 0.00790 0.00105 0.99738 D90 -0.24262 -0.00003 -0.00766 0.00082 -0.00678 -0.24941 D91 -1.64136 -0.00003 0.00421 -0.00329 0.00098 -1.64038 D92 -2.88031 -0.00018 0.00340 -0.01037 -0.00685 -2.88716 D93 3.13249 0.00041 -0.00401 0.02474 0.02074 -3.12996 D94 -0.01669 0.00044 -0.00212 0.02694 0.02482 0.00812 D95 -1.00885 -0.00019 0.01672 -0.00654 0.00989 -0.99896 D96 0.22751 0.00001 0.01930 -0.00160 0.01765 0.24516 D97 1.65678 -0.00012 -0.01246 -0.00033 -0.01293 1.64385 D98 2.89314 0.00007 -0.00988 0.00461 -0.00518 2.88796 D99 1.01683 0.00017 -0.01759 0.00704 -0.01019 1.00664 D100 -0.21686 0.00006 -0.02092 0.00622 -0.01462 -0.23149 D101 -1.64806 0.00011 0.01187 0.00060 0.01269 -1.63538 D102 -2.88176 0.00000 0.00854 -0.00022 0.00826 -2.87350 D103 -1.67403 0.00003 -0.00505 -0.00208 -0.00726 -1.68129 D104 0.93247 -0.00006 0.00390 -0.00529 -0.00150 0.93097 D105 0.26827 0.00004 -0.00870 0.00076 -0.00793 0.26034 D106 2.87476 -0.00004 0.00025 -0.00245 -0.00216 2.87260 D107 1.66521 -0.00012 0.00575 0.00186 0.00769 1.67290 D108 -0.95241 0.00000 -0.00484 0.00371 -0.00113 -0.95354 D109 -0.27515 -0.00009 0.00920 -0.00111 0.00805 -0.26710 D110 -2.89277 0.00003 -0.00139 0.00073 -0.00077 -2.89354 D111 -1.64177 -0.00005 -0.00388 -0.00132 -0.00520 -1.64697 D112 1.10490 -0.00025 0.00119 -0.01458 -0.01340 1.09150 D113 0.17663 0.00012 -0.00564 0.00768 0.00211 0.17874 D114 2.92330 -0.00008 -0.00057 -0.00557 -0.00609 2.91721 D115 1.65662 0.00016 0.00690 0.00296 0.01003 1.66665 D116 -1.06738 0.00031 -0.00164 0.01339 0.01193 -1.05545 D117 -0.18203 -0.00009 0.00692 -0.00712 -0.00016 -0.18219 D118 -2.90603 0.00007 -0.00162 0.00331 0.00175 -2.90428 D119 -1.65756 0.00002 -0.00526 -0.00143 -0.00734 -1.66490 D120 1.04436 -0.00009 0.01392 -0.00675 0.00682 1.05118 D121 0.20249 -0.00001 -0.01771 0.00195 -0.01544 0.18706 D122 2.90442 -0.00012 0.00147 -0.00337 -0.00128 2.90314 D123 1.64675 -0.00006 0.00180 -0.00018 0.00206 1.64881 D124 -1.08532 0.00003 -0.01560 0.00597 -0.00938 -1.09470 D125 -0.19544 -0.00001 0.01631 -0.00245 0.01347 -0.18197 D126 -2.92751 0.00007 -0.00108 0.00370 0.00203 -2.92548 D127 -0.45302 0.00010 -0.00517 0.00082 -0.00454 -0.45756 D128 2.26783 -0.00011 0.00185 0.00001 0.00178 2.26961 D129 -2.30248 0.00024 -0.00413 0.00279 -0.00144 -2.30392 D130 0.41838 0.00003 0.00289 0.00198 0.00488 0.42326 D131 0.39405 -0.00023 -0.00158 -0.01652 -0.01813 0.37592 D132 1.80836 -0.00028 -0.00125 -0.01628 -0.01755 1.79081 D133 0.45992 -0.00002 0.00448 -0.00050 0.00419 0.46411 D134 -2.26341 0.00016 -0.00050 0.00161 0.00127 -2.26214 D135 2.30197 -0.00019 0.00343 -0.00360 -0.00009 2.30187 D136 -0.42137 0.00000 -0.00155 -0.00148 -0.00302 -0.42438 D137 -0.36316 0.00007 0.00385 0.00810 0.01196 -0.35120 D138 -1.79428 0.00010 0.00286 0.00684 0.00968 -1.78460 D139 -1.03655 -0.00022 -0.00881 0.00313 -0.00554 -1.04209 D140 1.64534 -0.00020 0.00063 0.00165 0.00235 1.64769 D141 1.05619 0.00020 0.01010 -0.00306 0.00696 1.06315 D142 -1.64011 0.00020 -0.00100 -0.00301 -0.00397 -1.64408 D143 -0.50719 0.00004 -0.00525 0.00545 -0.00002 -0.50721 D144 2.29555 -0.00010 -0.00059 -0.00205 -0.00278 2.29277 D145 -2.35993 0.00006 -0.00379 0.00688 0.00299 -2.35694 D146 0.44280 -0.00008 0.00087 -0.00062 0.00023 0.44303 D147 0.35262 0.00008 -0.00378 0.00759 0.00378 0.35640 D148 1.76602 -0.00007 -0.00337 0.00441 0.00104 1.76707 D149 0.51394 -0.00011 0.00301 -0.00663 -0.00354 0.51039 D150 -2.31146 0.00015 0.00049 0.00373 0.00425 -2.30721 D151 2.36881 -0.00024 0.00145 -0.00974 -0.00829 2.36053 D152 -0.45659 0.00001 -0.00107 0.00062 -0.00049 -0.45708 D153 -0.35519 0.00020 0.00115 0.01399 0.01517 -0.34002 D154 -1.76821 0.00025 -0.00070 0.01366 0.01305 -1.75516 D155 -0.50421 0.00015 -0.01000 0.00424 -0.00632 -0.51053 D156 2.31376 -0.00005 0.00160 -0.00112 0.00032 2.31409 D157 -2.36042 0.00023 -0.00929 0.00625 -0.00351 -2.36393 D158 0.45755 0.00002 0.00230 0.00089 0.00314 0.46069 D159 0.34451 -0.00003 -0.00884 -0.00591 -0.01489 0.32962 D160 1.75479 -0.00013 -0.00357 -0.00644 -0.00989 1.74490 D161 0.49592 -0.00010 0.01211 -0.00327 0.00953 0.50545 D162 -2.28910 0.00005 -0.00133 0.00047 -0.00060 -2.28970 D163 2.34741 -0.00007 0.01060 -0.00401 0.00716 2.35456 D164 -0.43761 0.00008 -0.00283 -0.00028 -0.00297 -0.44059 D165 -0.36304 -0.00008 0.00987 -0.00641 0.00361 -0.35943 D166 -1.76953 0.00009 0.00536 -0.00326 0.00190 -1.76762 D167 -1.16002 0.00000 -0.00634 0.01179 0.00550 -1.15452 D168 1.66836 -0.00013 -0.00105 0.00121 0.00019 1.66854 D169 1.13849 -0.00006 0.00882 -0.01049 -0.00185 1.13664 D170 -1.67212 -0.00001 0.00046 -0.00302 -0.00267 -1.67479 D171 -1.12115 -0.00003 -0.01900 0.00580 -0.01303 -1.13418 D172 1.66880 0.00002 0.00026 0.00374 0.00371 1.67251 D173 1.13215 0.00018 0.01681 -0.00487 0.01176 1.14391 D174 -1.67929 0.00013 -0.00057 -0.00149 -0.00185 -1.68114 Item Value Threshold Converged? Maximum Force 0.001346 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.444756 0.001800 NO RMS Displacement 0.056681 0.001200 NO Predicted change in Energy=-1.956057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.795289 -0.157259 -1.245252 2 16 0 -4.406140 -0.501693 -4.055319 3 52 0 -3.813064 0.004242 2.431342 4 6 0 -4.358743 1.203470 -4.888776 5 48 0 -0.904591 -0.059252 2.392933 6 6 0 -3.763141 1.104155 -6.298326 7 48 0 -4.967572 2.510386 3.363735 8 6 0 -3.710459 2.453449 -6.987527 9 48 0 -5.046894 -2.365906 3.592272 10 8 0 -3.226358 2.333966 -8.284109 11 52 0 -1.794698 -0.243848 -2.054831 12 8 0 -4.037732 3.548685 -6.508125 13 52 0 -6.189744 2.455392 -1.240268 14 52 0 -6.278512 -2.716173 -0.985609 15 1 0 -5.387902 1.574625 -4.903529 16 52 0 0.683518 2.242429 1.712736 17 1 0 -3.776943 1.878570 -4.256322 18 52 0 0.598810 -2.459308 1.897811 19 1 0 -2.744085 0.697843 -6.264733 20 48 0 -0.785737 -2.584228 -0.719632 21 1 0 -4.341521 0.418464 -6.928552 22 48 0 -0.691475 2.151957 -0.904447 23 1 0 -3.183602 3.213508 -8.724841 24 52 0 -7.786901 2.832662 3.766330 25 52 0 -3.829416 5.055240 2.678390 26 52 0 -3.997262 -5.001150 3.155983 27 52 0 -7.874157 -2.560507 4.029040 28 48 0 -4.203363 4.213382 -0.149300 29 48 0 -8.051404 2.059817 0.909968 30 48 0 -8.120445 -2.060123 1.106757 31 48 0 -4.346817 -4.426396 0.252926 32 48 0 -1.230361 4.399402 1.653942 33 48 0 -1.382724 -4.544817 2.069850 34 52 0 -1.604944 4.851520 -1.282305 35 52 0 -1.779784 -5.278868 -0.803469 36 48 0 -8.804711 0.140352 3.699583 37 52 0 -10.116841 0.037012 1.039674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.857717 0.000000 3 Te 3.808963 6.533337 0.000000 4 C 3.913748 1.898546 7.437745 0.000000 5 Cd 5.327620 7.350956 2.909420 8.157752 0.000000 6 C 5.309430 2.832538 8.798830 1.533439 9.222950 7 Cd 5.328112 8.026842 2.912560 8.377508 4.904418 8 C 6.400497 4.220743 9.732638 2.527345 10.108392 9 Cd 5.323820 7.897563 2.913364 9.227251 4.890577 10 O 7.629761 5.226424 10.981473 3.753479 11.185585 11 Te 3.109093 3.299707 4.925556 4.086600 4.539710 12 O 6.481183 4.749477 9.619128 2.867991 10.102604 13 Te 2.961499 4.455346 5.013727 4.269834 6.888862 14 Te 2.969075 4.222893 5.015441 5.855239 6.881337 15 H 4.090672 2.448349 7.664630 1.094140 8.718256 16 Te 6.672745 8.167330 5.073965 8.371606 2.877932 17 H 3.774675 2.470211 6.945449 1.092818 7.497876 18 Te 6.653914 8.020071 5.081177 9.167935 2.875000 19 H 5.489429 3.013772 8.788944 2.180834 8.883249 20 Cd 4.716244 5.345192 5.078732 6.670441 4.009699 21 H 5.730380 3.017669 9.383947 2.185684 9.946395 22 Cd 4.721220 5.546944 5.048217 5.497577 3.975875 23 H 8.360852 6.091120 11.625663 4.487383 11.811425 24 Te 6.557845 9.150173 5.057028 9.450788 7.590493 25 Te 6.595303 8.749568 5.057062 8.507545 5.898654 26 Te 6.593254 8.509711 5.060926 10.165929 5.879559 27 Te 6.563017 9.034529 5.061921 10.298208 7.583401 28 Cd 4.544667 6.126176 4.952667 5.616613 5.966595 29 Cd 4.490289 6.671084 4.950100 6.927807 7.600433 30 Cd 4.495498 6.547656 4.956779 7.794091 7.597782 31 Cd 4.546558 5.828190 4.965978 7.624476 5.958229 32 Cd 6.471260 8.167127 5.156757 7.925144 4.531206 33 Cd 6.471952 7.937606 5.170219 9.503787 4.522531 34 Te 5.938649 6.647796 6.493310 5.822226 6.173617 35 Te 5.959808 6.347730 6.519929 8.084644 6.182826 36 Cd 6.373024 8.938577 5.152038 9.729170 8.009936 37 Te 5.794614 7.672110 6.455651 8.346427 9.311613 6 7 8 9 10 6 C 0.000000 7 Cd 9.837863 0.000000 8 C 1.516036 10.427473 0.000000 9 Cd 10.559984 4.882289 11.702323 0.000000 10 O 2.396645 11.778592 1.389157 12.901611 0.000000 11 Te 4.868175 6.856660 5.939447 6.853443 6.891928 12 O 2.468834 9.969768 1.239547 11.748140 2.299563 13 Te 5.770459 4.763776 6.259221 6.921304 7.642781 14 Te 7.010489 6.924758 8.327238 4.753584 9.385502 15 H 2.192407 8.330664 2.815882 9.371376 4.083772 16 Te 9.232852 5.893421 9.749161 7.589929 10.734637 17 H 2.183962 7.738350 2.791843 9.012701 4.090672 18 Te 9.944925 7.604696 11.029696 5.895243 11.886079 19 H 1.097585 10.046721 2.130366 10.575918 2.643362 20 Cd 7.320583 7.753498 8.556792 6.066106 9.347009 21 H 1.096303 10.521371 2.131404 10.905870 2.598129 22 Cd 6.294994 6.052343 6.797721 7.720184 7.805009 23 H 3.266988 12.239714 1.968129 13.649651 0.984716 24 Te 10.976141 2.866105 11.506807 5.879034 12.894198 25 Te 9.808001 2.870780 10.010665 7.575673 11.311295 26 Te 11.256710 7.576796 12.591429 2.869946 13.611536 27 Te 11.704045 5.882586 12.800034 2.867412 14.041778 28 Cd 6.904463 3.978144 7.078253 7.615637 8.406061 29 Cd 8.441682 3.966610 9.020487 5.984050 10.386881 30 Cd 9.156091 5.993673 10.263417 3.964594 11.465098 31 Cd 8.593403 7.627674 10.008065 3.985844 10.947095 32 Cd 8.972858 4.523110 9.198511 8.005775 10.344800 33 Cd 10.373217 8.018801 11.680331 4.526761 12.566667 34 Te 6.622766 6.194664 6.537086 9.364814 7.615270 35 Te 8.652754 9.391489 10.087557 6.203377 10.770692 36 Cd 11.238528 4.522553 12.063006 4.518189 13.399210 37 Te 9.764965 6.167156 10.550680 6.163939 11.818955 11 12 13 14 15 11 Te 0.000000 12 O 6.264689 0.000000 13 Te 5.221670 5.794546 0.000000 14 Te 5.230699 8.646833 5.178592 0.000000 15 H 4.932853 2.880034 3.852036 5.878285 0.000000 16 Te 5.149533 9.569695 7.483803 8.963183 9.004613 17 H 3.644244 2.815654 3.905242 6.169852 1.762512 18 Te 5.124502 11.324895 8.949093 7.461745 9.918243 19 H 4.417170 3.140074 6.340883 7.212270 3.100225 20 Cd 2.877176 9.038514 7.407572 5.500794 7.482043 21 H 5.538783 3.172906 6.318353 6.992600 2.555845 22 Cd 2.877562 6.674540 5.516866 7.410820 6.195352 23 H 7.640117 2.399107 8.101264 10.229140 4.706092 24 Te 8.902658 10.960537 5.268706 7.459607 9.083188 25 Te 7.390791 9.311560 5.261771 8.934082 8.486993 26 Te 7.391603 12.903344 8.929390 5.251476 10.494304 27 Te 8.907313 12.769973 7.467402 5.264695 10.152417 28 Cd 5.412912 6.395616 2.868178 7.281785 5.564967 29 Cd 7.296799 8.564718 2.871545 5.435664 6.412987 30 Cd 7.301341 10.301150 5.442978 2.863759 7.536692 31 Cd 5.415973 10.459888 7.279080 2.861866 7.980297 32 Cd 5.969358 8.673199 6.062269 9.114958 8.262259 33 Cd 5.973362 12.088651 9.114123 6.053801 10.105297 34 Te 5.157090 5.909741 5.173353 8.899452 6.177546 35 Te 5.188214 10.750215 8.913883 5.180649 8.763525 36 Cd 9.077509 11.770221 6.049759 6.040897 9.367243 37 Te 8.883294 10.308088 5.144783 5.139511 7.749115 16 17 18 19 20 16 Te 0.000000 17 H 7.460412 0.000000 18 Te 4.706140 8.708487 0.000000 19 H 8.818970 2.548456 9.368547 0.000000 20 Cd 5.601048 6.432111 2.963711 6.734632 0.000000 21 H 10.161187 3.097010 10.516326 1.752287 7.759539 22 Cd 2.957776 4.563980 5.548085 5.921176 4.740727 23 H 11.173211 4.701253 12.622528 3.545966 10.170884 24 Te 8.735766 9.019590 10.090414 11.428459 9.923853 25 Te 5.404716 7.627857 8.757106 10.007213 8.897865 26 Te 8.744261 10.115402 5.400725 11.081465 5.583529 27 Te 10.083018 10.253770 8.737479 11.953922 8.532066 28 Cd 5.588689 4.743501 8.472091 7.203266 7.629741 29 Cd 8.773633 6.707788 9.809410 9.027677 8.775686 30 Cd 9.817786 7.946190 8.764161 9.531553 7.576828 31 Cd 8.479890 7.772430 5.570844 8.444315 4.125621 32 Cd 2.884254 6.911649 7.102622 8.871207 7.389359 33 Cd 7.103773 9.328056 2.881913 9.940023 3.461432 34 Te 4.584178 4.732947 8.271510 6.585991 7.501870 35 Te 8.304761 8.193886 4.572149 8.153304 2.873368 36 Cd 9.919312 9.570594 9.921230 11.676026 9.552839 37 Te 11.043760 8.463642 11.035995 10.399452 9.850663 21 22 23 24 25 21 H 0.000000 22 Cd 7.253804 0.000000 23 H 3.518480 8.276240 0.000000 24 Te 11.492584 8.522006 13.317836 0.000000 25 Te 10.679666 5.577853 11.569042 4.667457 0.000000 26 Te 11.453758 8.864664 14.467087 8.723675 10.069123 27 Te 11.892123 9.906439 14.764892 5.400269 8.728332 28 Cd 7.770376 4.141628 8.693651 5.484550 2.973952 29 Cd 8.826079 7.580841 10.856153 2.970867 5.470379 30 Cd 9.218994 8.773606 12.200161 5.578883 8.456438 31 Cd 8.662928 7.614182 11.845738 8.767674 9.800612 32 Cd 9.959236 3.447718 10.627353 7.064352 2.869618 33 Cd 10.693917 7.360099 13.414922 9.915580 9.925608 34 Te 7.682509 2.874864 7.782455 8.232927 4.547184 35 Te 8.748641 7.510778 11.697833 11.079956 11.095860 36 Cd 11.530596 9.542968 13.978822 2.879049 7.067709 37 Te 9.848475 9.853433 12.389741 4.547410 8.209733 26 27 28 29 30 26 Te 0.000000 27 Te 4.663612 0.000000 28 Cd 9.791577 8.764635 0.000000 29 Cd 8.446177 5.577403 4.535119 0.000000 30 Cd 5.463479 2.975026 7.501872 4.125216 0.000000 31 Cd 2.979978 5.493878 8.650325 7.498442 4.535255 32 Cd 9.913740 9.910673 3.482101 7.249399 9.460346 33 Cd 2.867705 7.065027 9.465024 9.457157 7.245560 34 Te 11.067822 11.065783 2.905633 7.359111 9.794396 35 Te 4.546602 8.239175 9.818579 9.804355 7.362965 36 Cd 7.059895 2.875607 7.250922 3.468972 3.468870 37 Te 8.204334 4.551159 7.336549 2.893890 2.896217 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.464135 0.000000 33 Cd 3.478661 8.955179 0.000000 34 Te 9.795638 2.994373 9.978851 0.000000 35 Te 2.903849 10.000482 2.992064 10.143206 0.000000 36 Cd 7.253099 8.927201 8.927078 9.942381 9.949624 37 Te 7.337177 9.918534 9.916614 10.051043 10.057946 36 37 36 Cd 0.000000 37 Te 2.967740 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.181583 -0.035672 2.228894 2 16 0 1.051641 0.969953 4.758373 3 52 0 -0.327312 -0.049447 -1.545895 4 6 0 2.637789 0.063094 5.274336 5 48 0 1.291103 2.176813 -2.488882 6 6 0 3.357469 0.820585 6.396701 7 48 0 0.609708 -2.678765 -2.377575 8 6 0 4.630823 0.119580 6.827429 9 48 0 -3.197015 0.335643 -1.868699 10 8 0 5.235290 0.786552 7.885504 11 52 0 2.084440 2.409952 1.974887 12 8 0 5.117857 -0.909327 6.336893 13 52 0 1.362768 -2.749690 2.325768 14 52 0 -2.681078 0.441609 2.855615 15 1 0 2.337980 -0.942354 5.584707 16 52 0 4.154955 2.016329 -2.723593 17 1 0 3.274553 -0.043369 4.392606 18 52 0 0.491238 4.922872 -2.197338 19 1 0 3.618850 1.837604 6.077252 20 48 0 0.456302 4.425633 0.724154 21 1 0 2.713920 0.935983 7.276706 22 48 0 4.151420 1.504204 0.189507 23 1 0 6.067357 0.334404 8.155491 24 52 0 -0.880147 -5.067538 -1.840307 25 52 0 3.403242 -3.330726 -2.489322 26 52 0 -4.451828 2.881597 -1.444258 27 52 0 -5.093324 -1.735004 -1.286901 28 48 0 3.468866 -2.576039 0.386532 29 48 0 -0.690815 -4.269887 1.015207 30 48 0 -3.909433 -1.725204 1.442400 31 48 0 -3.276642 2.763157 1.291648 32 48 0 4.716784 -0.784615 -2.326130 33 48 0 -2.268449 4.739917 -1.387354 34 52 0 5.795733 -0.837654 0.466597 35 52 0 -2.119678 5.416467 1.523418 36 48 0 -3.473406 -4.099000 -1.049193 37 52 0 -3.437101 -4.548300 1.884114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0111574 0.0109140 0.0080758 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3411.2872567017 Hartrees. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13236 LenP2D= 33026. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44210493 A.U. after 14 cycles Convg = 0.8020D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13236 LenP2D= 33026. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000194380 -0.000208349 -0.001943416 2 16 -0.000054807 0.000215441 0.000306540 3 52 0.000378226 -0.000020208 0.001566551 4 6 0.000091805 -0.000776459 0.000362775 5 48 -0.000425494 0.000008525 -0.000095800 6 6 0.000361074 0.000599162 0.000067093 7 48 0.000087034 -0.000293083 -0.000401535 8 6 0.000112878 -0.000255831 -0.000112269 9 48 -0.000006508 0.000224539 -0.000452133 10 8 0.000173940 -0.000177147 -0.000006627 11 52 -0.000504803 -0.000135655 -0.000058245 12 8 -0.000126833 0.000134452 0.000203233 13 52 0.000208530 0.000058931 0.000629745 14 52 0.000259754 0.000238526 0.000073438 15 1 -0.000223219 0.000064210 -0.000131612 16 52 0.000085137 0.000101788 0.000084951 17 1 -0.000049129 0.000252697 0.000041737 18 52 0.000162779 0.000002604 0.000093345 19 1 0.000051821 0.000053610 -0.000059017 20 48 0.000072830 -0.000264444 -0.000017056 21 1 -0.000302309 -0.000265552 -0.000167776 22 48 0.000132096 0.000340287 -0.000015429 23 1 -0.000070070 0.000122590 -0.000118034 24 52 0.000010575 0.000050782 0.000177235 25 52 0.000019604 0.000125895 0.000030493 26 52 0.000049748 -0.000110121 -0.000033465 27 52 0.000046473 -0.000034670 0.000126141 28 48 0.000093756 0.000068340 -0.000241061 29 48 -0.000134668 0.000081902 -0.000285960 30 48 -0.000182065 -0.000127458 0.000160877 31 48 0.000010418 -0.000160559 0.000260131 32 48 -0.000125597 -0.000019637 -0.000547753 33 48 -0.000044970 0.000005092 -0.000452708 34 52 -0.000058493 -0.000445154 0.000713676 35 52 -0.000092912 0.000482401 0.000335555 36 48 0.000007476 0.000101573 0.000194910 37 52 0.000180303 -0.000039019 -0.000288530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001943416 RMS 0.000334796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000862123 RMS 0.000141817 Search for a local minimum. Step number 23 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 DE= -2.47D-04 DEPred=-1.96D-04 R= 1.26D+00 SS= 1.41D+00 RLast= 2.52D-01 DXNew= 4.0092D+00 7.5492D-01 Trust test= 1.26D+00 RLast= 2.52D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00174 0.00235 0.00317 0.00517 0.00821 Eigenvalues --- 0.01088 0.01191 0.01285 0.01337 0.01450 Eigenvalues --- 0.01509 0.01713 0.01954 0.02143 0.02378 Eigenvalues --- 0.02468 0.02620 0.02659 0.02733 0.02846 Eigenvalues --- 0.03131 0.03387 0.03511 0.03647 0.03930 Eigenvalues --- 0.04713 0.04806 0.04941 0.05102 0.05203 Eigenvalues --- 0.05348 0.05505 0.05720 0.05798 0.05897 Eigenvalues --- 0.06125 0.06415 0.06433 0.06587 0.06610 Eigenvalues --- 0.06702 0.06835 0.06934 0.07010 0.07048 Eigenvalues --- 0.07179 0.07282 0.07355 0.07437 0.07561 Eigenvalues --- 0.07603 0.07683 0.07740 0.07838 0.07936 Eigenvalues --- 0.07960 0.08124 0.08183 0.08315 0.08377 Eigenvalues --- 0.08422 0.08555 0.08726 0.09135 0.09351 Eigenvalues --- 0.09446 0.09515 0.09964 0.10294 0.10511 Eigenvalues --- 0.10871 0.11236 0.11534 0.11707 0.12226 Eigenvalues --- 0.12366 0.12575 0.12654 0.12769 0.13054 Eigenvalues --- 0.13792 0.15021 0.15195 0.15903 0.16043 Eigenvalues --- 0.16705 0.17331 0.18689 0.19585 0.20311 Eigenvalues --- 0.22056 0.22303 0.22851 0.25181 0.25706 Eigenvalues --- 0.26339 0.28522 0.30023 0.36352 0.37238 Eigenvalues --- 0.37263 0.37498 0.47474 0.54540 0.82984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.67822629D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13515 0.10245 -0.17328 -0.03663 -0.02770 Iteration 1 RMS(Cart)= 0.04856123 RMS(Int)= 0.00126526 Iteration 2 RMS(Cart)= 0.00185799 RMS(Int)= 0.00007789 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00007785 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007785 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.40030 -0.00039 0.00412 -0.00242 0.00169 5.40200 R2 7.19790 0.00086 0.01941 0.03533 0.05456 7.25246 R3 5.87533 -0.00032 -0.00229 -0.00670 -0.00898 5.86635 R4 5.59642 -0.00005 -0.00209 -0.00157 -0.00363 5.59279 R5 5.61074 -0.00018 0.00102 -0.00145 -0.00044 5.61030 R6 3.58773 -0.00023 -0.00031 -0.00196 -0.00227 3.58547 R7 5.49801 -0.00027 0.00118 -0.00328 -0.00209 5.49591 R8 5.50394 -0.00026 0.00188 -0.00121 0.00066 5.50460 R9 5.50546 -0.00026 0.00140 -0.00247 -0.00100 5.50446 R10 2.89778 0.00024 -0.00073 -0.00026 -0.00100 2.89678 R11 2.06762 0.00023 -0.00012 0.00041 0.00029 2.06791 R12 2.06513 0.00016 -0.00046 0.00002 -0.00044 2.06468 R13 5.43850 0.00005 0.00098 0.00155 0.00252 5.44102 R14 5.43296 0.00005 0.00086 0.00194 0.00278 5.43574 R15 2.86489 -0.00013 0.00010 -0.00039 -0.00029 2.86461 R16 2.07414 0.00003 -0.00005 0.00000 -0.00005 2.07409 R17 2.07171 0.00042 -0.00042 0.00078 0.00036 2.07207 R18 5.41615 0.00006 0.00086 0.00111 0.00195 5.41810 R19 5.42499 0.00008 0.00081 0.00097 0.00175 5.42674 R20 2.62513 0.00015 -0.00057 -0.00031 -0.00088 2.62424 R21 2.34240 0.00023 -0.00013 0.00025 0.00011 2.34252 R22 5.42341 0.00011 0.00069 0.00215 0.00284 5.42625 R23 5.41862 0.00005 0.00092 0.00162 0.00254 5.42116 R24 1.86084 0.00016 0.00008 0.00022 0.00029 1.86114 R25 5.43707 0.00003 -0.00091 -0.00058 -0.00151 5.43557 R26 5.43780 0.00019 -0.00112 0.00143 0.00033 5.43813 R27 5.42007 -0.00017 -0.00020 -0.00343 -0.00359 5.41648 R28 5.42643 -0.00014 -0.00061 -0.00289 -0.00350 5.42294 R29 5.41172 0.00010 0.00067 0.00233 0.00308 5.41480 R30 5.40814 -0.00004 -0.00105 -0.00188 -0.00284 5.40530 R31 5.58939 -0.00021 0.00210 0.00385 0.00597 5.59536 R32 5.45045 0.00006 -0.00278 -0.00256 -0.00536 5.44509 R33 5.60060 -0.00007 0.00117 0.00047 0.00166 5.60226 R34 5.44603 0.00007 -0.00351 -0.00409 -0.00766 5.43836 R35 5.42988 -0.00033 -0.00026 -0.00467 -0.00491 5.42497 R36 5.43271 -0.00036 -0.00037 -0.00401 -0.00439 5.42832 R37 5.61413 0.00026 -0.00026 0.00324 0.00301 5.61713 R38 5.44061 0.00000 -0.00228 -0.00373 -0.00612 5.43450 R39 5.61996 -0.00030 0.00041 -0.00025 0.00018 5.62013 R40 5.42279 0.00007 -0.00206 -0.00158 -0.00366 5.41913 R41 5.63134 -0.00036 0.00061 -0.00428 -0.00359 5.62775 R42 5.41918 0.00015 -0.00405 -0.00356 -0.00766 5.41151 R43 5.62198 0.00013 0.00071 0.00248 0.00325 5.62523 R44 5.43411 0.00010 -0.00378 -0.00414 -0.00801 5.42610 R45 5.49085 -0.00031 -0.00069 -0.00285 -0.00354 5.48731 R46 5.46866 -0.00005 -0.00070 -0.00105 -0.00171 5.46695 R47 5.47306 -0.00004 0.00143 0.00018 0.00165 5.47471 R48 5.48748 -0.00020 0.00162 -0.00170 -0.00005 5.48743 A1 2.73671 -0.00015 -0.00129 -0.00270 -0.00406 2.73265 A2 1.16927 -0.00014 0.00015 -0.00115 -0.00096 1.16830 A3 1.74376 0.00017 0.00173 0.00471 0.00627 1.75003 A4 1.62096 0.00014 0.00261 0.00571 0.00840 1.62935 A5 1.57445 -0.00001 -0.00200 -0.00203 -0.00403 1.57042 A6 1.65328 -0.00010 -0.00306 -0.00559 -0.00864 1.64464 A7 1.65184 -0.00010 -0.00005 -0.00273 -0.00277 1.64907 A8 2.07081 -0.00006 0.00009 -0.00011 -0.00017 2.07064 A9 2.07247 0.00000 -0.00044 -0.00025 -0.00070 2.07176 A10 2.12347 0.00010 0.00144 0.00237 0.00372 2.12719 A11 1.90374 -0.00010 -0.00037 -0.00219 -0.00257 1.90117 A12 1.81741 -0.00005 0.00223 -0.00132 0.00092 1.81833 A13 1.81653 -0.00008 0.00168 -0.00284 -0.00115 1.81538 A14 1.81412 -0.00004 0.00437 -0.00148 0.00293 1.81705 A15 2.00343 -0.00001 -0.00129 0.00156 0.00016 2.00360 A16 1.99421 0.00004 -0.00240 0.00058 -0.00198 1.99223 A17 1.98732 0.00010 -0.00237 0.00224 -0.00027 1.98705 A18 1.93377 0.00025 -0.00024 0.00148 0.00123 1.93500 A19 1.86200 -0.00010 -0.00095 -0.00149 -0.00244 1.85956 A20 1.89027 0.00006 0.00056 0.00244 0.00299 1.89326 A21 1.95510 -0.00006 -0.00028 -0.00137 -0.00165 1.95346 A22 1.94465 -0.00017 0.00093 -0.00007 0.00086 1.94551 A23 1.87445 0.00002 -0.00005 -0.00100 -0.00105 1.87341 A24 2.13804 0.00007 -0.00077 0.00040 -0.00043 2.13761 A25 2.14509 0.00007 -0.00074 0.00075 -0.00009 2.14500 A26 1.91600 -0.00014 -0.00065 -0.00141 -0.00211 1.91389 A27 1.95383 0.00012 -0.00018 0.00011 -0.00007 1.95376 A28 1.93527 0.00003 0.00061 0.00146 0.00207 1.93735 A29 1.94337 -0.00011 -0.00009 -0.00119 -0.00129 1.94209 A30 1.88717 -0.00009 0.00090 0.00053 0.00142 1.88859 A31 1.88984 0.00000 -0.00054 -0.00063 -0.00117 1.88867 A32 1.85031 0.00005 -0.00072 -0.00029 -0.00101 1.84929 A33 2.13133 0.00005 -0.00060 0.00118 0.00050 2.13183 A34 2.12845 0.00005 -0.00072 0.00149 0.00076 2.12920 A35 1.90059 -0.00006 -0.00034 0.00062 0.00022 1.90081 A36 1.93893 0.00002 -0.00005 0.00035 0.00029 1.93922 A37 2.21605 -0.00018 0.00066 -0.00026 0.00039 2.21644 A38 2.12821 0.00016 -0.00059 -0.00008 -0.00068 2.12753 A39 2.13122 0.00000 -0.00231 -0.00033 -0.00294 2.12827 A40 2.13351 0.00002 -0.00194 -0.00015 -0.00244 2.13108 A41 1.89806 0.00004 -0.00110 0.00152 0.00002 1.89808 A42 1.93484 0.00003 -0.00055 -0.00106 -0.00161 1.93323 A43 1.81342 0.00006 0.00023 0.00217 0.00242 1.81584 A44 1.81597 0.00006 0.00011 0.00210 0.00227 1.81824 A45 1.93615 -0.00024 -0.00377 -0.00447 -0.00828 1.92787 A46 1.78777 0.00007 0.00199 0.00509 0.00713 1.79490 A47 1.75686 0.00007 0.00069 0.00353 0.00427 1.76113 A48 1.82204 0.00003 -0.00306 0.00015 -0.00295 1.81909 A49 1.75968 0.00008 -0.00298 0.00048 -0.00249 1.75719 A50 1.78820 0.00005 -0.00159 0.00233 0.00067 1.78887 A51 1.82848 -0.00011 -0.00756 -0.00527 -0.01306 1.81541 A52 1.49888 -0.00002 -0.00035 -0.00093 -0.00128 1.49759 A53 1.80982 0.00003 -0.00090 -0.00165 -0.00257 1.80724 A54 1.26229 -0.00010 0.00088 0.00089 0.00177 1.26406 A55 1.51376 -0.00002 0.00017 0.00037 0.00056 1.51432 A56 1.80727 -0.00003 -0.00096 -0.00259 -0.00361 1.80366 A57 1.26716 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0.00356 0.00505 1.27398 A76 2.24241 0.00004 0.00222 0.00046 0.00272 2.24513 A77 2.22135 0.00023 -0.00260 -0.00039 -0.00302 2.21833 A78 1.76822 -0.00028 0.00053 -0.00175 -0.00124 1.76697 A79 2.24771 -0.00006 0.00316 0.00034 0.00349 2.25120 A80 2.20504 -0.00016 -0.00331 -0.00252 -0.00591 2.19913 A81 1.77449 0.00017 0.00098 0.00130 0.00236 1.77685 A82 2.24709 0.00002 0.00685 0.00416 0.01098 2.25807 A83 2.20472 -0.00028 -0.00322 -0.00385 -0.00724 2.19748 A84 1.77379 0.00023 -0.00080 0.00036 -0.00053 1.77326 A85 2.23450 0.00018 0.00632 0.00567 0.01198 2.24648 A86 2.23278 -0.00005 -0.00383 -0.00305 -0.00698 2.22579 A87 1.76612 -0.00014 -0.00024 -0.00310 -0.00341 1.76271 A88 2.44127 -0.00019 0.00249 0.00353 0.00601 2.44728 A89 2.44128 -0.00011 0.00169 0.00203 0.00369 2.44496 A90 1.59747 0.00007 -0.00022 0.00338 0.00315 1.60062 A91 1.59070 0.00014 -0.00148 0.00327 0.00178 1.59248 A92 2.43604 0.00007 0.00188 0.00438 0.00623 2.44228 A93 1.58599 0.00014 -0.00063 0.00229 0.00166 1.58765 D1 -1.78413 -0.00012 0.02714 0.00608 0.03318 -1.75096 D2 -1.58728 -0.00012 0.02001 -0.00120 0.01884 -1.56844 D3 0.45540 -0.00024 0.01942 -0.00312 0.01625 0.47165 D4 2.59944 -0.00008 0.02175 0.00150 0.02330 2.62274 D5 0.17552 0.00000 -0.00663 -0.00698 -0.01354 0.16198 D6 2.28019 -0.00007 -0.00644 -0.00707 -0.01346 2.26674 D7 -1.91777 0.00000 -0.00663 -0.00642 -0.01300 -1.93077 D8 -0.00549 0.00002 -0.00011 -0.00021 -0.00031 -0.00580 D9 2.09918 -0.00005 0.00009 -0.00030 -0.00023 2.09895 D10 -2.09878 0.00001 -0.00010 0.00035 0.00023 -2.09855 D11 -2.07851 0.00008 0.00024 0.00037 0.00061 -2.07790 D12 0.02616 0.00001 0.00044 0.00029 0.00070 0.02686 D13 2.11138 0.00007 0.00025 0.00094 0.00115 2.11253 D14 2.06913 0.00001 -0.00074 -0.00079 -0.00151 2.06761 D15 -2.10939 -0.00006 -0.00055 -0.00087 -0.00143 -2.11082 D16 -0.02417 0.00001 -0.00074 -0.00022 -0.00097 -0.02514 D17 -2.04052 -0.00008 -0.00428 -0.00350 -0.00789 -2.04841 D18 2.21479 0.00014 -0.00025 -0.00026 -0.00061 2.21418 D19 1.02396 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-0.00090 -0.00411 3.01468 D56 1.30061 0.00004 -0.00695 0.00069 -0.00621 1.29440 D57 -1.27582 -0.00009 0.00730 -0.00201 0.00525 -1.27058 D58 -0.66840 0.00010 -0.01115 0.00288 -0.00813 -0.67653 D59 3.03835 -0.00002 0.00310 0.00018 0.00333 3.04168 D60 -3.01775 -0.00003 -0.00343 -0.00252 -0.00599 -3.02374 D61 0.68900 -0.00016 0.01082 -0.00522 0.00547 0.69447 D62 -3.13965 -0.00006 -0.00608 -0.01573 -0.02181 3.12173 D63 -1.03048 -0.00007 -0.00462 -0.01396 -0.01859 -1.04907 D64 1.02524 -0.00006 -0.00519 -0.01415 -0.01934 1.00590 D65 1.06652 -0.00006 -0.00452 -0.01394 -0.01846 1.04805 D66 -3.10750 -0.00007 -0.00307 -0.01218 -0.01524 -3.12274 D67 -1.05178 -0.00006 -0.00363 -0.01236 -0.01600 -1.06777 D68 -1.03381 0.00008 -0.00491 -0.01167 -0.01658 -1.05039 D69 1.07536 0.00007 -0.00346 -0.00991 -0.01336 1.06200 D70 3.13108 0.00008 -0.00402 -0.01009 -0.01411 3.11697 D71 -1.05656 -0.00003 0.00369 -0.00187 0.00179 -1.05477 D72 0.17699 -0.00014 0.00465 -0.00094 0.00369 0.18068 D73 1.66629 -0.00003 -0.00202 -0.00233 -0.00440 1.66189 D74 2.89984 -0.00014 -0.00105 -0.00140 -0.00249 2.89735 D75 1.04118 0.00000 -0.00392 0.00022 -0.00371 1.03747 D76 -0.20197 0.00009 -0.00480 0.00220 -0.00256 -0.20454 D77 -1.67965 0.00000 0.00182 0.00078 0.00260 -1.67704 D78 -2.92280 0.00009 0.00094 0.00277 0.00375 -2.91905 D79 -3.09323 0.00002 -0.00978 -0.02331 -0.03308 -3.12631 D80 0.05209 0.00000 -0.01105 -0.02613 -0.03718 0.01491 D81 1.05312 -0.00004 -0.01105 -0.02557 -0.03661 1.01651 D82 -2.08474 -0.00006 -0.01232 -0.02839 -0.04072 -2.12546 D83 -0.94436 -0.00004 -0.01039 -0.02518 -0.03556 -0.97992 D84 2.20096 -0.00006 -0.01167 -0.02800 -0.03967 2.16130 D85 -1.00102 -0.00012 0.00236 -0.00508 -0.00268 -1.00370 D86 0.23792 -0.00002 0.00285 -0.00229 0.00051 0.23844 D87 1.63574 -0.00003 -0.00122 0.00153 0.00033 1.63607 D88 2.87468 0.00007 -0.00073 0.00431 0.00352 2.87820 D89 0.99738 0.00005 -0.00208 0.00482 0.00274 1.00012 D90 -0.24941 0.00015 -0.00335 0.00436 0.00102 -0.24839 D91 -1.64038 -0.00004 0.00146 -0.00166 -0.00018 -1.64055 D92 -2.88716 0.00006 0.00019 -0.00213 -0.00190 -2.88906 D93 -3.12996 -0.00009 0.00132 0.00215 0.00347 -3.12649 D94 0.00812 -0.00007 0.00253 0.00481 0.00733 0.01545 D95 -0.99896 -0.00010 0.00690 -0.00367 0.00310 -0.99585 D96 0.24516 -0.00015 0.00883 -0.00532 0.00349 0.24865 D97 1.64385 0.00000 -0.00583 -0.00168 -0.00759 1.63626 D98 2.88796 -0.00005 -0.00390 -0.00333 -0.00720 2.88076 D99 1.00664 0.00012 -0.00716 0.00328 -0.00371 1.00293 D100 -0.23149 0.00007 -0.00900 0.00000 -0.00893 -0.24042 D101 -1.63538 0.00002 0.00569 0.00135 0.00717 -1.62821 D102 -2.87350 -0.00003 0.00386 -0.00194 0.00195 -2.87156 D103 -1.68129 -0.00001 -0.00284 -0.00149 -0.00440 -1.68569 D104 0.93097 -0.00013 0.00162 -0.00469 -0.00312 0.92785 D105 0.26034 -0.00001 -0.00419 0.00017 -0.00401 0.25633 D106 2.87260 -0.00014 0.00027 -0.00303 -0.00274 2.86987 D107 1.67290 -0.00003 0.00303 0.00072 0.00378 1.67668 D108 -0.95354 0.00014 -0.00196 0.00281 0.00085 -0.95269 D109 -0.26710 -0.00003 0.00431 -0.00098 0.00331 -0.26379 D110 -2.89354 0.00014 -0.00068 0.00111 0.00038 -2.89316 D111 -1.64697 -0.00012 -0.00214 -0.00240 -0.00453 -1.65150 D112 1.09150 -0.00023 -0.00150 -0.00915 -0.01065 1.08086 D113 0.17874 -0.00001 -0.00163 0.00307 0.00148 0.18021 D114 2.91721 -0.00012 -0.00099 -0.00368 -0.00464 2.91257 D115 1.66665 0.00005 0.00397 0.00399 0.00803 1.67468 D116 -1.05545 0.00017 0.00082 0.00691 0.00781 -1.04764 D117 -0.18219 -0.00005 0.00245 -0.00261 -0.00014 -0.18233 D118 -2.90428 0.00006 -0.00070 0.00031 -0.00037 -2.90465 D119 -1.66490 0.00000 -0.00286 -0.00257 -0.00575 -1.67065 D120 1.05118 -0.00006 0.00599 -0.00018 0.00559 1.05677 D121 0.18706 0.00006 -0.00814 -0.00136 -0.00937 0.17769 D122 2.90314 0.00000 0.00070 0.00103 0.00196 2.90511 D123 1.64881 0.00006 0.00101 -0.00014 0.00109 1.64990 D124 -1.09470 0.00013 -0.00690 0.00234 -0.00441 -1.09911 D125 -0.18197 -0.00001 0.00744 0.00015 0.00741 -0.17456 D126 -2.92548 0.00005 -0.00048 0.00263 0.00191 -2.92357 D127 -0.45756 -0.00002 -0.00244 0.00044 -0.00207 -0.45963 D128 2.26961 -0.00008 0.00088 -0.00098 -0.00013 2.26948 D129 -2.30392 -0.00008 -0.00146 0.00202 0.00050 -2.30342 D130 0.42326 -0.00013 0.00186 0.00059 0.00244 0.42570 D131 0.37592 0.00022 -0.00269 0.00089 -0.00180 0.37413 D132 1.79081 0.00016 -0.00248 0.00074 -0.00175 1.78906 D133 0.46411 0.00006 0.00224 0.00046 0.00279 0.46691 D134 -2.26214 0.00016 -0.00017 0.00289 0.00277 -2.25936 D135 2.30187 0.00005 0.00106 -0.00207 -0.00097 2.30090 D136 -0.42438 0.00015 -0.00135 0.00036 -0.00099 -0.42537 D137 -0.35120 -0.00017 0.00284 -0.00877 -0.00593 -0.35712 D138 -1.78460 -0.00014 0.00212 -0.00940 -0.00730 -1.79190 D139 -1.04209 0.00014 -0.00469 0.00260 -0.00202 -1.04411 D140 1.64769 0.00009 0.00003 0.00112 0.00117 1.64887 D141 1.06315 -0.00036 0.00469 -0.00197 0.00267 1.06582 D142 -1.64408 -0.00030 -0.00068 -0.00178 -0.00245 -1.64652 D143 -0.50721 0.00004 -0.00196 0.00171 -0.00032 -0.50753 D144 2.29277 -0.00011 -0.00044 -0.00137 -0.00186 2.29091 D145 -2.35694 0.00012 -0.00087 0.00332 0.00242 -2.35453 D146 0.44303 -0.00002 0.00065 0.00023 0.00088 0.44391 D147 0.35640 -0.00011 -0.00101 -0.00362 -0.00465 0.35175 D148 1.76707 -0.00007 -0.00124 -0.00466 -0.00591 1.76115 D149 0.51039 0.00007 0.00053 -0.00246 -0.00192 0.50847 D150 -2.30721 0.00009 0.00075 0.00284 0.00359 -2.30362 D151 2.36053 0.00014 -0.00084 -0.00451 -0.00535 2.35517 D152 -0.45708 0.00015 -0.00062 0.00079 0.00016 -0.45692 D153 -0.34002 -0.00023 0.00210 -0.00253 -0.00043 -0.34045 D154 -1.75516 -0.00016 0.00120 -0.00178 -0.00054 -1.75570 D155 -0.51053 0.00001 -0.00428 0.00152 -0.00302 -0.51355 D156 2.31409 -0.00005 0.00077 -0.00099 -0.00026 2.31382 D157 -2.36393 -0.00005 -0.00347 0.00231 -0.00138 -2.36531 D158 0.46069 -0.00011 0.00158 -0.00019 0.00138 0.46207 D159 0.32962 0.00021 -0.00484 0.01028 0.00537 0.33498 D160 1.74490 0.00011 -0.00234 0.00909 0.00680 1.75170 D161 0.50545 -0.00009 0.00541 0.00037 0.00610 0.51155 D162 -2.28970 0.00006 -0.00070 -0.00049 -0.00112 -2.29082 D163 2.35456 -0.00013 0.00444 -0.00040 0.00432 2.35888 D164 -0.44059 0.00001 -0.00166 -0.00125 -0.00290 -0.44349 D165 -0.35943 0.00008 0.00399 0.00472 0.00878 -0.35065 D166 -1.76762 0.00008 0.00227 0.00554 0.00775 -1.75987 D167 -1.15452 0.00036 -0.00160 0.00654 0.00496 -1.14956 D168 1.66854 0.00030 -0.00055 0.00155 0.00104 1.66958 D169 1.13664 0.00017 0.00352 0.00022 0.00366 1.14029 D170 -1.67479 0.00028 0.00027 0.00246 0.00269 -1.67211 D171 -1.13418 -0.00016 -0.00896 -0.00463 -0.01347 -1.14765 D172 1.67251 -0.00022 0.00009 -0.00166 -0.00172 1.67079 D173 1.14391 -0.00014 0.00812 -0.00196 0.00605 1.14997 D174 -1.68114 -0.00014 0.00010 -0.00169 -0.00149 -1.68264 Item Value Threshold Converged? Maximum Force 0.000862 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.333190 0.001800 NO RMS Displacement 0.048962 0.001200 NO Predicted change in Energy=-9.992025D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.844125 -0.171432 -1.266881 2 16 0 -4.474967 -0.513254 -4.080872 3 52 0 -3.809142 0.006643 2.424470 4 6 0 -4.401532 1.194683 -4.903965 5 48 0 -0.902326 -0.053525 2.353208 6 6 0 -3.709634 1.113478 -6.269432 7 48 0 -4.956650 2.515784 3.358528 8 6 0 -3.662277 2.461335 -6.961491 9 48 0 -5.021052 -2.358667 3.616610 10 8 0 -3.050041 2.364256 -8.204151 11 52 0 -1.854788 -0.256047 -2.099731 12 8 0 -4.095264 3.538525 -6.526969 13 52 0 -6.233085 2.441722 -1.230530 14 52 0 -6.315245 -2.733261 -0.972175 15 1 0 -5.435033 1.543964 -4.989721 16 52 0 0.674642 2.247532 1.640132 17 1 0 -3.880659 1.880810 -4.231907 18 52 0 0.598587 -2.452634 1.837825 19 1 0 -2.681221 0.743746 -6.167933 20 48 0 -0.822870 -2.583088 -0.760487 21 1 0 -4.220438 0.405404 -6.932763 22 48 0 -0.737551 2.138591 -0.960059 23 1 0 -3.009640 3.244893 -8.643262 24 52 0 -7.771854 2.835912 3.797403 25 52 0 -3.829722 5.060742 2.651481 26 52 0 -3.973776 -4.993842 3.164637 27 52 0 -7.845320 -2.555619 4.079716 28 48 0 -4.240912 4.207240 -0.167633 29 48 0 -8.063992 2.053171 0.944776 30 48 0 -8.116202 -2.069681 1.155423 31 48 0 -4.370470 -4.424460 0.268538 32 48 0 -1.245102 4.395950 1.602019 33 48 0 -1.381887 -4.530985 2.038419 34 52 0 -1.655847 4.834889 -1.331818 35 52 0 -1.815921 -5.276007 -0.818348 36 48 0 -8.776556 0.141582 3.759302 37 52 0 -10.119128 0.022649 1.095643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.858613 0.000000 3 Te 3.837835 6.559962 0.000000 4 C 3.910312 1.897347 7.447706 0.000000 5 Cd 5.353198 7.373772 2.908312 8.152854 0.000000 6 C 5.288060 2.832275 8.764640 1.532911 9.142910 7 Cd 5.350533 8.046849 2.912907 8.385837 4.904035 8 C 6.384106 4.219788 9.702750 2.526721 10.035212 9 Cd 5.353857 7.934418 2.912836 9.252583 4.886079 10 O 7.600931 5.226079 10.913393 3.753086 11.041566 11 Te 3.104341 3.294907 4.935272 4.056384 4.558165 12 O 6.480208 4.748102 9.627270 2.867322 10.097288 13 Te 2.959579 4.466242 5.016387 4.289967 6.891040 14 Te 2.968840 4.240171 5.032378 5.877926 6.894843 15 H 4.141412 2.445379 7.744489 1.094292 8.775877 16 Te 6.690210 8.177426 5.073568 8.348726 2.879265 17 H 3.732472 2.471347 6.915561 1.092584 7.481702 18 Te 6.668298 8.033251 5.081365 9.151822 2.876471 19 H 5.434705 3.025458 8.697409 2.181841 8.741279 20 Cd 4.716250 5.352287 5.076267 6.651826 4.012494 21 H 5.729218 3.006992 9.374753 2.184440 9.871664 22 Cd 4.721684 5.544370 5.043304 5.465356 3.976212 23 H 8.333523 6.089849 11.559419 4.485874 11.672305 24 Te 6.577438 9.173528 5.058932 9.474519 7.591110 25 Te 6.615000 8.764152 5.059237 8.506359 5.900368 26 Te 6.606928 8.533714 5.057648 10.177581 5.873581 27 Te 6.578573 9.062325 5.059225 10.326227 7.579345 28 Cd 4.554666 6.136065 4.954840 5.615527 5.971173 29 Cd 4.495312 6.687659 4.947880 6.954019 7.596796 30 Cd 4.491925 6.565048 4.946955 7.821191 7.585485 31 Cd 4.546439 5.850284 4.959618 7.637442 5.956421 32 Cd 6.484176 8.174813 5.149441 7.908159 4.525440 33 Cd 6.474396 7.947014 5.160491 9.492008 4.514058 34 Te 5.935704 6.641338 6.485240 5.792246 6.167965 35 Te 5.952133 6.355974 6.511160 8.077592 6.178005 36 Cd 6.389405 8.966650 5.145404 9.762276 8.001166 37 Te 5.783152 7.677243 6.448407 8.370177 9.302511 6 7 8 9 10 6 C 0.000000 7 Cd 9.809135 0.000000 8 C 1.515885 10.401018 0.000000 9 Cd 10.559802 4.881703 11.703628 0.000000 10 O 2.396382 11.719798 1.388690 12.881042 0.000000 11 Te 4.764709 6.862740 5.855586 6.864604 6.749707 12 O 2.468985 9.975523 1.239606 11.769713 2.298768 13 Te 5.789868 4.763846 6.281190 6.928746 7.666104 14 Te 7.046101 6.939254 8.360261 4.782489 9.431209 15 H 2.190885 8.418227 2.805728 9.458903 4.085783 16 Te 9.114228 5.893751 9.635481 7.587125 10.526005 17 H 2.183931 7.692572 2.799165 8.992935 4.086852 18 Te 9.849139 7.606469 10.942121 5.895188 11.719906 19 H 1.097559 9.953450 2.131271 10.527918 2.628357 20 Cd 7.235086 7.749382 8.482976 6.069108 9.211114 21 H 1.096493 10.531210 2.130545 10.934822 2.612155 22 Cd 6.170379 6.049237 6.683964 7.714895 7.607588 23 H 3.266189 12.180535 1.966788 13.629018 0.984872 24 Te 10.991341 2.867135 11.523139 5.880752 12.905629 25 Te 9.755922 2.871706 9.959628 7.576171 11.212657 26 Te 11.241476 7.576154 12.578361 2.871448 13.573659 27 Te 11.733330 5.880787 12.828715 2.868754 14.074560 28 Cd 6.861893 3.975816 7.038431 7.618414 8.330689 29 Cd 8.478694 3.961790 9.058187 5.988530 10.437401 30 Cd 9.202109 5.988566 10.307854 3.964959 11.529415 31 Cd 8.593632 7.619622 10.009447 3.987524 10.936940 32 Cd 8.877402 4.516186 9.105996 7.996325 10.175782 33 Cd 10.310129 8.011153 11.622869 4.522518 12.459427 34 Te 6.515134 6.186510 6.430609 9.357285 7.434834 35 Te 8.609645 9.382030 10.050557 6.201016 10.697979 36 Cd 11.278022 4.515433 12.102582 4.513913 13.448325 37 Te 9.824248 6.163404 10.609219 6.165737 11.913911 11 12 13 14 15 11 Te 0.000000 12 O 6.246514 0.000000 13 Te 5.215645 5.815971 0.000000 14 Te 5.225289 8.667142 5.182080 0.000000 15 H 4.940671 2.852435 3.946438 5.933811 0.000000 16 Te 5.162606 9.545690 7.482988 8.971676 9.043123 17 H 3.635448 2.839257 3.854451 6.151643 1.761767 18 Te 5.133069 11.309111 8.946579 7.468328 9.949510 19 H 4.269993 3.152651 6.314808 7.231293 3.100324 20 Cd 2.876378 9.024135 7.398654 5.498504 7.496067 21 H 5.421440 3.161769 6.380658 7.054647 2.558705 22 Cd 2.877735 6.650153 5.510530 7.405792 6.217563 23 H 7.510530 2.396559 8.123071 10.271851 4.703621 24 Te 8.907753 10.981969 5.272885 7.475713 9.183867 25 Te 7.398826 9.307610 5.263595 8.947357 8.563453 26 Te 7.392590 12.912911 8.928022 5.263641 10.553281 27 Te 8.908427 12.794658 7.468028 5.281505 10.240643 28 Cd 5.417335 6.396058 2.866280 7.288395 5.636621 29 Cd 7.290797 8.589764 2.869695 5.444516 6.510681 30 Cd 7.286330 10.326619 5.439821 2.865390 7.616423 31 Cd 5.414150 10.472048 7.270557 2.860362 8.025252 32 Cd 5.976265 8.656734 6.059894 9.119127 8.315069 33 Cd 5.968502 12.076641 9.101582 6.052562 10.135470 34 Te 5.152368 5.883953 5.166103 8.894730 6.204247 35 Te 5.181067 10.746149 8.901942 5.170410 8.775553 36 Cd 9.077293 11.800893 6.054611 6.058849 9.469839 37 Te 8.864953 10.332112 5.134620 5.132294 7.828589 16 17 18 19 20 16 Te 0.000000 17 H 7.440840 0.000000 18 Te 4.704937 8.699657 0.000000 19 H 8.630705 2.545537 9.223131 0.000000 20 Cd 5.598250 6.428625 2.964589 6.615267 0.000000 21 H 10.042399 3.096271 10.407430 1.751750 7.653205 22 Cd 2.960937 4.544290 5.540105 5.731091 4.726664 23 H 10.968904 4.698877 12.463319 3.534240 10.044176 24 Te 8.737465 8.973486 10.093213 11.384183 9.921104 25 Te 5.406133 7.582586 8.759154 9.886232 8.894427 26 Te 8.738959 10.098435 5.396728 11.031205 5.580909 27 Te 10.080257 10.221718 8.737061 11.940186 8.528958 28 Cd 5.592060 4.696849 8.473283 7.101552 7.625158 29 Cd 8.768410 6.657930 9.805105 9.015511 8.765653 30 Cd 9.805723 7.910090 8.749850 9.543895 7.558240 31 Cd 8.476433 7.762110 5.571561 8.425679 4.127349 32 Cd 2.881418 6.877993 7.096330 8.704779 7.380155 33 Cd 7.094804 9.309778 2.877857 9.841507 3.455529 34 Te 4.577999 4.699669 8.260575 6.416919 7.486431 35 Te 8.297631 8.193629 4.566896 8.099644 2.870769 36 Cd 9.912166 9.531744 9.915409 11.664720 9.545336 37 Te 11.034130 8.411543 11.024848 10.421227 9.831353 21 22 23 24 25 21 H 0.000000 22 Cd 7.127947 0.000000 23 H 3.529099 8.088134 0.000000 24 Te 11.560986 8.520629 13.327269 0.000000 25 Te 10.662203 5.580655 11.469136 4.669412 0.000000 26 Te 11.452956 8.851998 14.430274 8.725298 10.068701 27 Te 11.965873 9.897238 14.795402 5.399417 8.727763 28 Cd 7.760243 4.144971 8.618494 5.483575 2.974045 29 Cd 8.918725 7.570497 10.903997 2.972459 5.466934 30 Cd 9.312453 8.753816 12.261154 5.582425 8.453108 31 Cd 8.672303 7.601394 11.836005 8.759869 9.794891 32 Cd 9.880262 3.452176 10.459651 7.060589 2.867678 33 Cd 10.625790 7.340932 13.312106 9.909433 9.918113 34 Te 7.587361 2.872541 7.603819 8.228631 4.543503 35 Te 8.685978 7.493946 11.630133 11.071654 11.087989 36 Cd 11.625320 9.533415 14.025386 2.875812 7.063750 37 Te 9.969772 9.834485 12.480944 4.552324 8.207292 26 27 28 29 30 26 Te 0.000000 27 Te 4.665956 0.000000 28 Cd 9.789550 8.761735 0.000000 29 Cd 8.445001 5.578227 4.526964 0.000000 30 Cd 5.454113 2.976743 7.494537 4.128560 0.000000 31 Cd 2.978079 5.485638 8.643684 7.487263 4.512434 32 Cd 9.902304 9.900817 3.484559 7.240016 9.445413 33 Cd 2.863650 7.060093 9.455012 9.444453 7.224174 34 Te 11.054178 11.055039 2.903762 7.347459 9.777302 35 Te 4.538737 8.230747 9.809994 9.791009 7.339608 36 Cd 7.056408 2.871369 7.247238 3.476130 3.479358 37 Te 8.198248 4.552182 7.325305 2.892986 2.897090 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.452287 0.000000 33 Cd 3.474975 8.938642 0.000000 34 Te 9.780893 2.994792 9.957567 0.000000 35 Te 2.903821 9.986529 2.984051 10.125191 0.000000 36 Cd 7.242083 8.914949 8.914900 9.932327 9.937585 37 Te 7.314913 9.906084 9.897665 10.033810 10.034060 36 37 36 Cd 0.000000 37 Te 2.985250 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.184389 -0.031504 2.255547 2 16 0 1.101990 0.966639 4.772169 3 52 0 -0.336541 -0.050893 -1.546720 4 6 0 2.687475 0.045010 5.258753 5 48 0 1.332065 2.129570 -2.505685 6 6 0 3.493273 0.849119 6.285357 7 48 0 0.535224 -2.707236 -2.364580 8 6 0 4.752774 0.121637 6.712363 9 48 0 -3.195061 0.403300 -1.874107 10 8 0 5.458830 0.855895 7.656191 11 52 0 2.141575 2.361632 1.974015 12 8 0 5.150295 -0.981073 6.309088 13 52 0 1.297753 -2.772458 2.337390 14 52 0 -2.665220 0.522560 2.877445 15 1 0 2.374461 -0.925886 5.654805 16 52 0 4.192426 1.899213 -2.741140 17 1 0 3.269273 -0.144791 4.353642 18 52 0 0.604787 4.897464 -2.216001 19 1 0 3.782857 1.826917 5.879538 20 48 0 0.565080 4.407145 0.707489 21 1 0 2.898129 1.059157 7.182008 22 48 0 4.174650 1.401873 0.177676 23 1 0 6.282801 0.385179 7.919765 24 52 0 -1.012764 -5.057228 -1.815277 25 52 0 3.312450 -3.428469 -2.480917 26 52 0 -4.382046 2.982891 -1.447505 27 52 0 -5.138986 -1.617799 -1.269076 28 48 0 3.399954 -2.664416 0.391976 29 48 0 -0.792368 -4.246530 1.035987 30 48 0 -3.943566 -1.612590 1.457084 31 48 0 -3.207586 2.836103 1.285269 32 48 0 4.678969 -0.911572 -2.334526 33 48 0 -2.151208 4.777665 -1.396122 34 52 0 5.761607 -0.976162 0.456979 35 52 0 -1.983951 5.460426 1.503951 36 48 0 -3.576321 -4.015083 -1.032713 37 52 0 -3.539475 -4.443535 1.921401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0111806 0.0109238 0.0080822 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3413.4121246991 Hartrees. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13244 LenP2D= 33076. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44220446 A.U. after 14 cycles Convg = 0.4561D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13244 LenP2D= 33076. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000270540 -0.000282018 -0.001882300 2 16 -0.000138716 0.000009254 0.000440695 3 52 0.000349263 0.000010323 0.001670197 4 6 0.000033185 -0.000547101 0.000372757 5 48 -0.000225203 -0.000002771 -0.000178974 6 6 0.000523246 0.000545154 -0.000084979 7 48 0.000096658 -0.000263957 -0.000342670 8 6 -0.000145619 -0.000253858 -0.000055981 9 48 -0.000035939 0.000106814 -0.000510901 10 8 0.000549150 0.000036103 -0.000157862 11 52 -0.000210053 -0.000087951 0.000098246 12 8 -0.000067630 0.000117582 0.000387998 13 52 0.000196711 0.000163035 0.000394328 14 52 0.000178909 0.000355637 0.000381104 15 1 -0.000307158 -0.000008993 -0.000119670 16 52 0.000026069 -0.000213423 0.000007602 17 1 -0.000048648 0.000320395 0.000099607 18 52 0.000240273 0.000430028 0.000068878 19 1 -0.000082972 0.000112994 0.000033080 20 48 0.000152372 -0.000198394 -0.000021863 21 1 -0.000356672 -0.000262356 -0.000250878 22 48 0.000204841 0.000349620 0.000162470 23 1 -0.000179667 -0.000063296 -0.000276018 24 52 0.000177244 0.000204020 0.000112446 25 52 -0.000183478 0.000061743 0.000131276 26 52 -0.000478635 0.000031055 0.000264066 27 52 0.000311288 -0.000329710 0.000074780 28 48 0.000228892 0.000008952 -0.000173446 29 48 -0.000438686 -0.000219280 -0.000138440 30 48 -0.000448809 0.000172285 0.000058125 31 48 0.000096125 -0.000210929 0.000095974 32 48 -0.000083284 0.000057630 -0.000673973 33 48 0.000251652 -0.000240197 -0.000144487 34 52 0.000007522 -0.000132756 0.000511387 35 52 -0.000091264 0.000102993 -0.000128316 36 48 -0.000514371 0.000130842 -0.000882807 37 52 0.000683943 -0.000009470 0.000658549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882300 RMS 0.000366390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000806963 RMS 0.000172437 Search for a local minimum. Step number 24 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 DE= -9.95D-05 DEPred=-9.99D-05 R= 9.96D-01 SS= 1.41D+00 RLast= 2.09D-01 DXNew= 4.0092D+00 6.2847D-01 Trust test= 9.96D-01 RLast= 2.09D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00118 0.00236 0.00296 0.00472 0.00830 Eigenvalues --- 0.01106 0.01230 0.01293 0.01378 0.01469 Eigenvalues --- 0.01503 0.01714 0.01997 0.02130 0.02387 Eigenvalues --- 0.02489 0.02625 0.02668 0.02739 0.02850 Eigenvalues --- 0.02963 0.03410 0.03522 0.03638 0.03850 Eigenvalues --- 0.04671 0.04757 0.04861 0.05110 0.05198 Eigenvalues --- 0.05357 0.05586 0.05713 0.05850 0.05979 Eigenvalues --- 0.06112 0.06429 0.06572 0.06598 0.06647 Eigenvalues --- 0.06814 0.06924 0.06932 0.07026 0.07102 Eigenvalues --- 0.07219 0.07285 0.07412 0.07449 0.07570 Eigenvalues --- 0.07609 0.07718 0.07755 0.07874 0.07958 Eigenvalues --- 0.08062 0.08117 0.08186 0.08314 0.08394 Eigenvalues --- 0.08423 0.08559 0.08792 0.09157 0.09354 Eigenvalues --- 0.09476 0.09846 0.10160 0.10451 0.10605 Eigenvalues --- 0.10821 0.11494 0.11594 0.12109 0.12227 Eigenvalues --- 0.12322 0.12583 0.12705 0.12904 0.13180 Eigenvalues --- 0.13801 0.15176 0.15248 0.15901 0.16029 Eigenvalues --- 0.16734 0.17321 0.18618 0.20247 0.20834 Eigenvalues --- 0.22072 0.22291 0.23147 0.25182 0.25855 Eigenvalues --- 0.26495 0.28703 0.30022 0.36280 0.37246 Eigenvalues --- 0.37266 0.37578 0.47955 0.54529 0.83033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.86595594D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18472 0.10858 -0.35351 0.02719 0.03301 Iteration 1 RMS(Cart)= 0.05839845 RMS(Int)= 0.00229134 Iteration 2 RMS(Cart)= 0.00343616 RMS(Int)= 0.00003060 Iteration 3 RMS(Cart)= 0.00001386 RMS(Int)= 0.00002949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002949 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.40200 -0.00042 0.00132 -0.00208 -0.00076 5.40124 R2 7.25246 0.00081 0.02401 0.04373 0.06770 7.32016 R3 5.86635 -0.00006 -0.00454 -0.00447 -0.00897 5.85739 R4 5.59279 -0.00005 -0.00305 -0.00016 -0.00315 5.58965 R5 5.61030 -0.00025 0.00074 -0.00247 -0.00170 5.60860 R6 3.58547 0.00004 0.00007 -0.00282 -0.00275 3.58271 R7 5.49591 -0.00025 0.00021 -0.00420 -0.00402 5.49190 R8 5.50460 -0.00036 0.00217 -0.00380 -0.00167 5.50292 R9 5.50446 -0.00033 0.00211 -0.00547 -0.00339 5.50107 R10 2.89678 0.00046 -0.00053 0.00000 -0.00052 2.89626 R11 2.06791 0.00030 0.00032 0.00039 0.00071 2.06862 R12 2.06468 0.00024 -0.00018 0.00002 -0.00016 2.06452 R13 5.44102 -0.00008 0.00162 0.00079 0.00240 5.44342 R14 5.43574 -0.00007 0.00159 0.00119 0.00278 5.43852 R15 2.86461 -0.00009 -0.00044 0.00010 -0.00035 2.86426 R16 2.07409 -0.00011 0.00029 -0.00052 -0.00023 2.07386 R17 2.07207 0.00048 0.00027 0.00063 0.00090 2.07297 R18 5.41810 -0.00001 0.00100 0.00142 0.00242 5.42052 R19 5.42674 0.00001 0.00071 0.00144 0.00212 5.42886 R20 2.62424 0.00055 -0.00110 0.00064 -0.00046 2.62378 R21 2.34252 0.00026 -0.00024 0.00048 0.00024 2.34276 R22 5.42625 -0.00006 0.00164 0.00143 0.00305 5.42930 R23 5.42116 -0.00009 0.00200 0.00082 0.00279 5.42395 R24 1.86114 0.00006 0.00034 0.00003 0.00037 1.86151 R25 5.43557 0.00016 -0.00103 0.00027 -0.00077 5.43480 R26 5.43813 0.00025 -0.00096 0.00284 0.00188 5.44001 R27 5.41648 0.00002 -0.00098 -0.00362 -0.00459 5.41190 R28 5.42294 0.00005 -0.00096 -0.00238 -0.00333 5.41960 R29 5.41480 0.00003 0.00144 0.00244 0.00390 5.41870 R30 5.40530 0.00015 -0.00118 -0.00153 -0.00268 5.40262 R31 5.59536 -0.00036 0.00249 0.00443 0.00692 5.60228 R32 5.44509 0.00020 -0.00313 -0.00217 -0.00527 5.43982 R33 5.60226 0.00014 0.00031 0.00542 0.00574 5.60800 R34 5.43836 0.00034 -0.00444 -0.00215 -0.00658 5.43178 R35 5.42497 0.00002 -0.00184 -0.00164 -0.00348 5.42148 R36 5.42832 -0.00013 -0.00187 -0.00270 -0.00460 5.42372 R37 5.61713 -0.00031 -0.00132 0.00173 0.00042 5.61755 R38 5.43450 0.00029 -0.00316 -0.00269 -0.00584 5.42866 R39 5.62013 -0.00022 -0.00046 0.00143 0.00097 5.62110 R40 5.41913 0.00022 -0.00192 -0.00139 -0.00330 5.41583 R41 5.62775 0.00002 -0.00199 0.00080 -0.00117 5.62659 R42 5.41151 0.00048 -0.00475 -0.00080 -0.00554 5.40597 R43 5.62523 -0.00046 -0.00091 0.00043 -0.00047 5.62476 R44 5.42610 0.00047 -0.00497 -0.00154 -0.00648 5.41962 R45 5.48731 -0.00017 -0.00171 -0.00187 -0.00359 5.48372 R46 5.46695 -0.00031 -0.00202 -0.00289 -0.00492 5.46203 R47 5.47471 -0.00034 0.00017 -0.00247 -0.00233 5.47238 R48 5.48743 0.00003 0.00062 0.00109 0.00170 5.48912 A1 2.73265 0.00006 -0.00189 -0.00222 -0.00413 2.72852 A2 1.16830 0.00011 -0.00030 0.00036 0.00009 1.16839 A3 1.75003 -0.00002 0.00298 0.00484 0.00768 1.75771 A4 1.62935 0.00011 0.00422 0.00566 0.00991 1.63927 A5 1.57042 -0.00006 -0.00206 -0.00293 -0.00500 1.56542 A6 1.64464 -0.00004 -0.00418 -0.00581 -0.00997 1.63467 A7 1.64907 -0.00010 -0.00141 -0.00336 -0.00475 1.64432 A8 2.07064 -0.00004 0.00011 -0.00061 -0.00065 2.06999 A9 2.07176 0.00009 -0.00023 -0.00004 -0.00035 2.07141 A10 2.12719 -0.00001 0.00162 0.00278 0.00425 2.13144 A11 1.90117 -0.00010 -0.00084 -0.00222 -0.00306 1.89811 A12 1.81833 -0.00004 0.00051 -0.00135 -0.00083 1.81750 A13 1.81538 -0.00011 -0.00076 -0.00290 -0.00367 1.81172 A14 1.81705 -0.00008 0.00142 -0.00154 -0.00016 1.81689 A15 2.00360 0.00002 0.00019 0.00148 0.00171 2.00530 A16 1.99223 0.00008 -0.00104 0.00104 0.00002 1.99226 A17 1.98705 0.00008 -0.00014 0.00198 0.00189 1.98893 A18 1.93500 0.00028 0.00032 0.00166 0.00197 1.93697 A19 1.85956 -0.00017 -0.00099 -0.00299 -0.00398 1.85557 A20 1.89326 0.00005 0.00141 0.00309 0.00449 1.89775 A21 1.95346 -0.00003 -0.00100 -0.00140 -0.00240 1.95106 A22 1.94551 -0.00014 0.00046 0.00089 0.00133 1.94684 A23 1.87341 0.00001 -0.00020 -0.00136 -0.00155 1.87186 A24 2.13761 0.00005 -0.00038 0.00071 0.00031 2.13793 A25 2.14500 0.00008 -0.00017 0.00128 0.00111 2.14611 A26 1.91389 -0.00012 -0.00066 -0.00218 -0.00280 1.91108 A27 1.95376 0.00021 -0.00031 0.00053 0.00021 1.95397 A28 1.93735 -0.00007 0.00116 0.00088 0.00204 1.93938 A29 1.94209 -0.00011 -0.00044 -0.00126 -0.00170 1.94038 A30 1.88859 -0.00008 0.00088 0.00071 0.00159 1.89019 A31 1.88867 -0.00006 -0.00079 -0.00061 -0.00141 1.88727 A32 1.84929 0.00010 -0.00051 -0.00028 -0.00079 1.84850 A33 2.13183 0.00003 0.00002 0.00122 0.00123 2.13307 A34 2.12920 0.00006 0.00030 0.00158 0.00186 2.13107 A35 1.90081 -0.00010 0.00072 -0.00034 0.00040 1.90120 A36 1.93922 0.00001 -0.00030 0.00073 0.00042 1.93964 A37 2.21644 -0.00035 0.00074 -0.00086 -0.00012 2.21632 A38 2.12753 0.00033 -0.00043 0.00013 -0.00031 2.12722 A39 2.12827 0.00009 -0.00158 0.00012 -0.00140 2.12687 A40 2.13108 0.00002 -0.00158 -0.00003 -0.00154 2.12954 A41 1.89808 -0.00006 0.00051 0.00056 0.00112 1.89919 A42 1.93323 0.00030 -0.00142 0.00041 -0.00101 1.93221 A43 1.81584 0.00006 0.00123 0.00184 0.00310 1.81895 A44 1.81824 0.00006 0.00115 0.00248 0.00366 1.82190 A45 1.92787 -0.00006 -0.00371 -0.00411 -0.00783 1.92004 A46 1.79490 0.00001 0.00392 0.00420 0.00814 1.80303 A47 1.76113 0.00000 0.00252 0.00321 0.00575 1.76688 A48 1.81909 0.00007 -0.00151 -0.00013 -0.00169 1.81740 A49 1.75719 0.00009 -0.00092 0.00097 0.00010 1.75729 A50 1.78887 0.00007 0.00045 0.00176 0.00225 1.79112 A51 1.81541 0.00005 -0.00642 -0.00511 -0.01153 1.80388 A52 1.49759 0.00008 -0.00093 -0.00047 -0.00141 1.49619 A53 1.80724 0.00008 -0.00111 -0.00178 -0.00291 1.80434 A54 1.26406 -0.00018 0.00223 -0.00010 0.00210 1.26617 A55 1.51432 0.00003 -0.00008 0.00050 0.00042 1.51473 A56 1.80366 -0.00002 -0.00156 -0.00221 -0.00377 1.79989 A57 1.26542 -0.00003 0.00118 0.00072 0.00187 1.26729 A58 2.14658 -0.00005 0.00298 0.00168 0.00467 2.15125 A59 2.24646 -0.00016 -0.00143 -0.00341 -0.00486 2.24160 A60 1.79754 0.00017 -0.00119 0.00231 0.00114 1.79868 A61 2.16949 -0.00002 0.00359 0.00339 0.00702 2.17651 A62 2.22145 0.00015 -0.00072 -0.00205 -0.00277 2.21868 A63 1.80450 -0.00015 -0.00216 -0.00131 -0.00349 1.80101 A64 1.49091 0.00010 -0.00179 -0.00140 -0.00321 1.48770 A65 1.80945 0.00015 -0.00153 -0.00232 -0.00384 1.80561 A66 1.27263 -0.00018 0.00107 -0.00210 -0.00105 1.27159 A67 1.49552 0.00006 -0.00081 -0.00123 -0.00206 1.49347 A68 1.81146 0.00006 -0.00163 -0.00245 -0.00409 1.80737 A69 1.27781 -0.00012 0.00221 -0.00060 0.00159 1.27939 A70 1.49976 -0.00003 0.00023 -0.00091 -0.00070 1.49907 A71 1.81695 -0.00003 -0.00058 -0.00087 -0.00146 1.81549 A72 1.27365 -0.00001 0.00198 0.00144 0.00342 1.27707 A73 1.49050 0.00009 -0.00066 -0.00112 -0.00181 1.48869 A74 1.80985 0.00016 -0.00066 -0.00116 -0.00184 1.80801 A75 1.27398 -0.00024 0.00196 -0.00163 0.00036 1.27433 A76 2.24513 -0.00007 0.00103 0.00039 0.00147 2.24660 A77 2.21833 0.00031 -0.00139 -0.00082 -0.00224 2.21609 A78 1.76697 -0.00024 -0.00080 0.00003 -0.00081 1.76616 A79 2.25120 -0.00009 0.00206 0.00074 0.00283 2.25403 A80 2.19913 0.00040 -0.00183 -0.00150 -0.00336 2.19577 A81 1.77685 -0.00034 -0.00065 -0.00044 -0.00108 1.77577 A82 2.25807 -0.00009 0.00588 0.00455 0.01048 2.26855 A83 2.19748 0.00031 -0.00246 -0.00321 -0.00566 2.19182 A84 1.77326 -0.00024 -0.00226 -0.00118 -0.00348 1.76978 A85 2.24648 -0.00006 0.00570 0.00442 0.01015 2.25663 A86 2.22579 -0.00012 -0.00337 -0.00542 -0.00877 2.21702 A87 1.76271 0.00016 -0.00175 0.00200 0.00024 1.76295 A88 2.44728 -0.00027 0.00398 0.00290 0.00691 2.45419 A89 2.44496 -0.00010 0.00322 0.00258 0.00581 2.45078 A90 1.60062 -0.00005 0.00182 0.00158 0.00340 1.60402 A91 1.59248 0.00009 0.00096 0.00021 0.00115 1.59363 A92 2.44228 -0.00044 0.00340 0.00114 0.00454 2.44681 A93 1.58765 0.00000 0.00173 0.00366 0.00538 1.59304 D1 -1.75096 -0.00022 0.02406 -0.00127 0.02277 -1.72819 D2 -1.56844 -0.00024 0.01682 -0.00705 0.00978 -1.55866 D3 0.47165 -0.00028 0.01579 -0.00959 0.00614 0.47779 D4 2.62274 -0.00026 0.01897 -0.00435 0.01468 2.63742 D5 0.16198 -0.00001 -0.00685 -0.00549 -0.01231 0.14967 D6 2.26674 -0.00005 -0.00673 -0.00570 -0.01238 2.25436 D7 -1.93077 -0.00005 -0.00656 -0.00539 -0.01191 -1.94268 D8 -0.00580 0.00000 -0.00018 -0.00021 -0.00040 -0.00620 D9 2.09895 -0.00005 -0.00006 -0.00042 -0.00046 2.09849 D10 -2.09855 -0.00004 0.00011 -0.00011 0.00000 -2.09855 D11 -2.07790 0.00005 0.00011 0.00088 0.00097 -2.07692 D12 0.02686 0.00000 0.00024 0.00067 0.00091 0.02777 D13 2.11253 0.00001 0.00040 0.00098 0.00138 2.11391 D14 2.06761 0.00007 -0.00069 -0.00065 -0.00136 2.06625 D15 -2.11082 0.00003 -0.00056 -0.00087 -0.00143 -2.11224 D16 -0.02514 0.00003 -0.00040 -0.00056 -0.00096 -0.02610 D17 -2.04841 -0.00001 -0.00376 -0.00260 -0.00644 -2.05485 D18 2.21418 0.00001 -0.00062 0.00021 -0.00049 2.21369 D19 1.02095 0.00001 -0.00129 -0.00071 -0.00198 1.01897 D20 -0.99965 0.00003 0.00185 0.00211 0.00397 -0.99568 D21 2.67570 -0.00007 -0.00718 -0.00897 -0.01611 2.65959 D22 0.65510 -0.00005 -0.00404 -0.00615 -0.01016 0.64494 D23 -0.63891 0.00016 0.00147 0.00474 0.00620 -0.63270 D24 -2.65950 0.00018 0.00461 0.00755 0.01215 -2.64735 D25 -1.89908 0.00000 0.00367 0.00427 0.00805 -1.89103 D26 2.50799 -0.00008 0.00350 0.00230 0.00582 2.51381 D27 0.91997 0.00003 0.00022 0.00058 0.00086 0.92082 D28 -0.95615 -0.00005 0.00005 -0.00139 -0.00137 -0.95752 D29 -0.69081 0.00012 0.00487 0.00718 0.01210 -0.67871 D30 -2.56693 0.00004 0.00470 0.00521 0.00987 -2.55706 D31 2.62955 -0.00012 -0.00383 -0.00667 -0.01053 2.61903 D32 0.75344 -0.00020 -0.00401 -0.00864 -0.01275 0.74068 D33 -2.57736 0.00010 -0.00435 -0.00365 -0.00801 -2.58537 D34 1.83639 0.00000 0.00254 0.00101 0.00357 1.83996 D35 0.94993 0.00004 -0.00333 -0.00212 -0.00547 0.94446 D36 -0.91951 -0.00006 0.00356 0.00254 0.00611 -0.91340 D37 2.56325 -0.00008 -0.00649 -0.00733 -0.01384 2.54941 D38 0.69382 -0.00018 0.00040 -0.00267 -0.00226 0.69155 D39 -0.75722 0.00015 0.00225 0.00648 0.00877 -0.74845 D40 -2.62666 0.00005 0.00914 0.01113 0.02035 -2.60631 D41 2.77749 -0.00027 -0.03283 -0.07573 -0.10856 2.66894 D42 -1.37617 -0.00025 -0.03449 -0.07837 -0.11285 -1.48902 D43 0.63584 -0.00030 -0.03454 -0.07996 -0.11451 0.52132 D44 1.34266 -0.00004 -0.00104 0.00047 -0.00055 1.34210 D45 -1.31825 -0.00002 0.00223 0.00152 0.00377 -1.31449 D46 -0.63083 0.00011 -0.00052 0.00407 0.00354 -0.62729 D47 2.99145 0.00013 0.00275 0.00511 0.00786 2.99931 D48 -2.97037 -0.00013 0.00046 -0.00168 -0.00122 -2.97159 D49 0.65191 -0.00010 0.00373 -0.00063 0.00310 0.65501 D50 1.27276 -0.00002 0.00137 0.00253 0.00388 1.27665 D51 -1.30246 0.00001 -0.00115 -0.00267 -0.00382 -1.30628 D52 -3.03520 -0.00013 0.00160 -0.00015 0.00145 -3.03375 D53 0.67276 -0.00010 -0.00092 -0.00535 -0.00626 0.66651 D54 -0.69328 0.00011 0.00021 0.00514 0.00535 -0.68793 D55 3.01468 0.00014 -0.00231 -0.00006 -0.00236 3.01233 D56 1.29440 0.00008 -0.00272 0.00059 -0.00214 1.29226 D57 -1.27058 0.00000 0.00231 -0.00096 0.00136 -1.26922 D58 -0.67653 0.00014 -0.00368 0.00263 -0.00107 -0.67759 D59 3.04168 0.00006 0.00136 0.00108 0.00243 3.04411 D60 -3.02374 -0.00006 -0.00288 -0.00283 -0.00572 -3.02945 D61 0.69447 -0.00014 0.00215 -0.00438 -0.00222 0.69225 D62 3.12173 -0.00007 -0.01087 -0.01252 -0.02339 3.09834 D63 -1.04907 -0.00008 -0.00914 -0.01062 -0.01977 -1.06883 D64 1.00590 -0.00007 -0.00932 -0.01122 -0.02054 0.98537 D65 1.04805 -0.00002 -0.00917 -0.00894 -0.01811 1.02994 D66 -3.12274 -0.00002 -0.00745 -0.00704 -0.01449 -3.13723 D67 -1.06777 -0.00001 -0.00762 -0.00763 -0.01526 -1.08303 D68 -1.05039 0.00009 -0.00855 -0.00685 -0.01540 -1.06579 D69 1.06200 0.00008 -0.00683 -0.00495 -0.01178 1.05022 D70 3.11697 0.00009 -0.00700 -0.00555 -0.01254 3.10443 D71 -1.05477 0.00001 0.00095 -0.00192 -0.00098 -1.05575 D72 0.18068 -0.00017 0.00319 -0.00187 0.00128 0.18196 D73 1.66189 0.00003 -0.00183 -0.00210 -0.00395 1.65794 D74 2.89735 -0.00015 0.00041 -0.00204 -0.00168 2.89566 D75 1.03747 0.00003 -0.00173 -0.00038 -0.00211 1.03536 D76 -0.20454 0.00005 -0.00315 -0.00157 -0.00469 -0.20923 D77 -1.67704 0.00001 0.00113 -0.00003 0.00111 -1.67593 D78 -2.91905 0.00003 -0.00029 -0.00122 -0.00147 -2.92052 D79 -3.12631 -0.00002 -0.01574 -0.02506 -0.04080 3.11608 D80 0.01491 0.00001 -0.01747 -0.02776 -0.04523 -0.03032 D81 1.01651 -0.00002 -0.01760 -0.02700 -0.04461 0.97190 D82 -2.12546 0.00002 -0.01933 -0.02970 -0.04903 -2.17449 D83 -0.97992 -0.00007 -0.01705 -0.02672 -0.04378 -1.02370 D84 2.16130 -0.00003 -0.01878 -0.02943 -0.04821 2.11309 D85 -1.00370 -0.00004 -0.00177 -0.00467 -0.00641 -1.01011 D86 0.23844 -0.00022 -0.00091 -0.00687 -0.00776 0.23067 D87 1.63607 -0.00002 0.00037 0.00042 0.00080 1.63687 D88 2.87820 -0.00021 0.00123 -0.00178 -0.00055 2.87765 D89 1.00012 0.00003 0.00178 0.00369 0.00546 1.00558 D90 -0.24839 0.00015 -0.00055 0.00427 0.00373 -0.24466 D91 -1.64055 0.00003 -0.00026 -0.00127 -0.00152 -1.64208 D92 -2.88906 0.00015 -0.00259 -0.00069 -0.00325 -2.89232 D93 -3.12649 -0.00023 0.00733 -0.00874 -0.00141 -3.12790 D94 0.01545 -0.00026 0.00896 -0.00620 0.00276 0.01821 D95 -0.99585 -0.00010 0.00132 -0.00239 -0.00107 -0.99692 D96 0.24865 -0.00011 0.00355 -0.00101 0.00253 0.25118 D97 1.63626 -0.00001 -0.00361 -0.00118 -0.00483 1.63143 D98 2.88076 -0.00002 -0.00139 0.00020 -0.00123 2.87953 D99 1.00293 0.00001 -0.00143 0.00324 0.00183 1.00476 D100 -0.24042 0.00027 -0.00340 0.00506 0.00166 -0.23876 D101 -1.62821 -0.00010 0.00352 0.00197 0.00555 -1.62266 D102 -2.87156 0.00016 0.00155 0.00379 0.00538 -2.86618 D103 -1.68569 -0.00003 -0.00237 -0.00333 -0.00569 -1.69138 D104 0.92785 -0.00008 -0.00160 -0.00105 -0.00264 0.92521 D105 0.25633 0.00004 -0.00195 -0.00128 -0.00322 0.25311 D106 2.86987 -0.00001 -0.00118 0.00100 -0.00017 2.86970 D107 1.67668 0.00003 0.00220 0.00118 0.00337 1.68004 D108 -0.95269 0.00011 0.00072 0.00141 0.00209 -0.95060 D109 -0.26379 -0.00004 0.00174 -0.00045 0.00127 -0.26252 D110 -2.89316 0.00004 0.00025 -0.00023 -0.00001 -2.89317 D111 -1.65150 -0.00009 -0.00178 -0.00436 -0.00614 -1.65764 D112 1.08086 -0.00014 -0.00638 -0.00586 -0.01220 1.06866 D113 0.18021 -0.00007 0.00175 0.00040 0.00217 0.18239 D114 2.91257 -0.00011 -0.00284 -0.00109 -0.00389 2.90868 D115 1.67468 0.00008 0.00357 0.00424 0.00780 1.68248 D116 -1.04764 0.00026 0.00522 0.00868 0.01385 -1.03379 D117 -0.18233 0.00005 -0.00102 -0.00124 -0.00228 -0.18461 D118 -2.90465 0.00022 0.00063 0.00320 0.00378 -2.90087 D119 -1.67065 -0.00009 -0.00256 -0.00240 -0.00498 -1.67562 D120 1.05677 -0.00024 0.00123 -0.00215 -0.00093 1.05585 D121 0.17769 0.00002 -0.00403 -0.00159 -0.00562 0.17207 D122 2.90511 -0.00012 -0.00024 -0.00134 -0.00157 2.90354 D123 1.64990 0.00009 0.00059 0.00240 0.00298 1.65288 D124 -1.09911 0.00014 -0.00152 -0.00190 -0.00342 -1.10253 D125 -0.17456 -0.00005 0.00326 0.00230 0.00555 -0.16901 D126 -2.92357 0.00000 0.00114 -0.00200 -0.00084 -2.92442 D127 -0.45963 -0.00004 -0.00096 0.00015 -0.00080 -0.46043 D128 2.26948 -0.00003 0.00021 -0.00058 -0.00036 2.26912 D129 -2.30342 -0.00013 0.00026 0.00186 0.00214 -2.30127 D130 0.42570 -0.00012 0.00143 0.00114 0.00258 0.42828 D131 0.37413 0.00020 -0.00474 0.00255 -0.00218 0.37195 D132 1.78906 0.00020 -0.00469 0.00266 -0.00206 1.78700 D133 0.46691 0.00002 0.00116 0.00203 0.00318 0.47009 D134 -2.25936 0.00013 0.00095 0.00175 0.00269 -2.25668 D135 2.30090 -0.00001 -0.00064 -0.00057 -0.00122 2.29969 D136 -0.42537 0.00011 -0.00084 -0.00086 -0.00171 -0.42708 D137 -0.35712 0.00007 0.00247 0.00337 0.00583 -0.35129 D138 -1.79190 0.00004 0.00167 0.00185 0.00353 -1.78837 D139 -1.04411 -0.00009 -0.00090 -0.00473 -0.00563 -1.04974 D140 1.64887 -0.00017 0.00079 -0.00258 -0.00179 1.64708 D141 1.06582 -0.00033 0.00086 0.00087 0.00173 1.06754 D142 -1.64652 -0.00028 -0.00171 -0.00014 -0.00188 -1.64841 D143 -0.50753 -0.00007 0.00065 0.00097 0.00166 -0.50586 D144 2.29091 -0.00008 -0.00107 -0.00295 -0.00399 2.28692 D145 -2.35453 -0.00023 0.00184 0.00259 0.00446 -2.35007 D146 0.44391 -0.00024 0.00012 -0.00133 -0.00120 0.44271 D147 0.35175 0.00027 0.00041 0.01099 0.01140 0.36315 D148 1.76115 0.00027 -0.00068 0.00965 0.00896 1.77011 D149 0.50847 0.00010 -0.00194 0.00023 -0.00175 0.50672 D150 -2.30362 0.00004 0.00196 0.00162 0.00355 -2.30007 D151 2.35517 0.00017 -0.00375 -0.00186 -0.00565 2.34953 D152 -0.45692 0.00011 0.00015 -0.00047 -0.00034 -0.45726 D153 -0.34045 -0.00019 0.00351 -0.00375 -0.00024 -0.34069 D154 -1.75570 -0.00020 0.00316 -0.00308 0.00013 -1.75558 D155 -0.51355 0.00001 -0.00109 -0.00111 -0.00220 -0.51575 D156 2.31382 -0.00007 -0.00016 0.00078 0.00066 2.31449 D157 -2.36531 0.00002 -0.00007 -0.00026 -0.00034 -2.36564 D158 0.46207 -0.00006 0.00086 0.00163 0.00253 0.46460 D159 0.33498 -0.00003 -0.00279 -0.00205 -0.00485 0.33013 D160 1.75170 -0.00006 -0.00173 -0.00230 -0.00407 1.74763 D161 0.51155 0.00003 0.00234 0.00018 0.00253 0.51408 D162 -2.29082 0.00004 -0.00024 0.00072 0.00045 -2.29036 D163 2.35888 0.00021 0.00153 -0.00039 0.00113 2.36002 D164 -0.44349 0.00023 -0.00105 0.00014 -0.00094 -0.44442 D165 -0.35065 -0.00030 0.00176 -0.01017 -0.00843 -0.35907 D166 -1.75987 -0.00027 0.00166 -0.00888 -0.00720 -1.76707 D167 -1.14956 0.00027 0.00379 0.00150 0.00526 -1.14429 D168 1.66958 0.00023 0.00055 0.00045 0.00105 1.67063 D169 1.14029 -0.00045 -0.00103 -0.00171 -0.00271 1.13758 D170 -1.67211 -0.00032 -0.00036 0.00146 0.00106 -1.67105 D171 -1.14765 0.00051 -0.00389 -0.00210 -0.00596 -1.15361 D172 1.67079 0.00039 0.00077 -0.00058 0.00022 1.67101 D173 1.14997 0.00006 0.00246 0.00604 0.00848 1.15845 D174 -1.68264 0.00013 -0.00072 0.00172 0.00099 -1.68164 Item Value Threshold Converged? Maximum Force 0.000807 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.379685 0.001800 NO RMS Displacement 0.059724 0.001200 NO Predicted change in Energy=-9.523047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.894244 -0.188094 -1.293339 2 16 0 -4.547284 -0.530819 -4.109637 3 52 0 -3.801789 0.009848 2.417808 4 6 0 -4.463904 1.178293 -4.925961 5 48 0 -0.898307 -0.048749 2.307015 6 6 0 -3.648807 1.127800 -6.222895 7 48 0 -4.942681 2.523595 3.344799 8 6 0 -3.618301 2.470395 -6.925646 9 48 0 -4.994960 -2.349936 3.635147 10 8 0 -2.849120 2.413737 -8.080172 11 52 0 -1.916037 -0.272388 -2.148136 12 8 0 -4.187590 3.512213 -6.568625 13 52 0 -6.273971 2.427391 -1.223759 14 52 0 -6.352250 -2.750989 -0.954998 15 1 0 -5.499409 1.482788 -5.108469 16 52 0 0.668492 2.250113 1.560111 17 1 0 -4.038641 1.887674 -4.212182 18 52 0 0.600274 -2.447079 1.773332 19 1 0 -2.614411 0.817312 -6.027974 20 48 0 -0.861097 -2.586764 -0.805757 21 1 0 -4.058922 0.386790 -6.920065 22 48 0 -0.780867 2.121819 -1.022859 23 1 0 -2.823347 3.292269 -8.525008 24 52 0 -7.752878 2.843410 3.822618 25 52 0 -3.825770 5.067978 2.615579 26 52 0 -3.950368 -4.986472 3.174712 27 52 0 -7.815307 -2.545158 4.130890 28 48 0 -4.274403 4.200234 -0.194001 29 48 0 -8.075312 2.050544 0.975827 30 48 0 -8.113189 -2.079597 1.206162 31 48 0 -4.393941 -4.424958 0.284517 32 48 0 -1.255971 4.390821 1.542656 33 48 0 -1.376319 -4.519682 2.017094 34 52 0 -1.703205 4.814676 -1.390746 35 52 0 -1.855945 -5.277430 -0.842095 36 48 0 -8.745459 0.147695 3.801612 37 52 0 -10.115760 0.011720 1.160445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.858212 0.000000 3 Te 3.873661 6.592088 0.000000 4 C 3.904888 1.895891 7.465561 0.000000 5 Cd 5.380472 7.397354 2.906186 8.156903 0.000000 6 C 5.251972 2.832690 8.714067 1.532635 9.039296 7 Cd 5.372888 8.065631 2.912022 8.393125 4.904173 8 C 6.357553 4.219028 9.663751 2.526521 9.949195 9 Cd 5.382720 7.968142 2.911040 9.274858 4.882823 10 O 7.550706 5.226788 10.811745 3.752718 10.851874 11 Te 3.099597 3.292071 4.948087 4.038863 4.575387 12 O 6.482305 4.745746 9.652532 2.867381 10.113200 13 Te 2.957914 4.478923 5.021674 4.306146 6.891691 14 Te 2.967943 4.258968 5.050039 5.896920 6.905674 15 H 4.208716 2.441070 7.854700 1.094667 8.860313 16 Te 6.710519 8.190479 5.073247 8.340229 2.880536 17 H 3.682461 2.473528 6.894860 1.092497 7.490752 18 Te 6.685597 8.048524 5.082322 9.147117 2.877942 19 H 5.350257 3.038662 8.566977 2.182971 8.553778 20 Cd 4.717799 5.360085 5.077542 6.643189 4.016498 21 H 5.717369 2.996500 9.349015 2.183332 9.763104 22 Cd 4.725328 5.545321 5.042279 5.448780 3.976583 23 H 8.288460 6.089619 11.466335 4.484803 11.497865 24 Te 6.598092 9.196843 5.060995 9.493556 7.592548 25 Te 6.636834 8.780412 5.062052 8.509506 5.903062 26 Te 6.624108 8.559842 5.055511 10.192593 5.869334 27 Te 6.596258 9.090865 5.056781 10.350002 7.576508 28 Cd 4.566199 6.147319 4.960266 5.617783 5.975530 29 Cd 4.503312 6.706144 4.950430 6.973823 7.595295 30 Cd 4.492983 6.585751 4.941866 7.844366 7.575669 31 Cd 4.548731 5.873366 4.956720 7.651824 5.954928 32 Cd 6.499719 8.185578 5.141984 7.902795 4.519065 33 Cd 6.488252 7.968870 5.153650 9.497690 4.505751 34 Te 5.934637 6.637429 6.480394 5.774295 6.162321 35 Te 5.944427 6.360067 6.509115 8.071913 6.178436 36 Cd 6.395556 8.981810 5.135542 9.775703 7.990633 37 Te 5.772799 7.686094 6.437950 8.387414 9.288688 6 7 8 9 10 6 C 0.000000 7 Cd 9.755159 0.000000 8 C 1.515702 10.355620 0.000000 9 Cd 10.539817 4.882452 11.690215 0.000000 10 O 2.396375 11.615724 1.388445 12.827545 0.000000 11 Te 4.643993 6.866618 5.765862 6.873306 6.578371 12 O 2.468855 9.991171 1.239733 11.795490 2.298462 13 Te 5.794116 4.759549 6.290147 6.933087 7.664215 14 Te 7.078442 6.949559 8.389634 4.803385 9.471770 15 H 2.189221 8.535278 2.795722 9.560076 4.089219 16 Te 8.970721 5.894503 9.509637 7.585572 10.263305 17 H 2.184570 7.637385 2.806980 8.969529 4.080814 18 Te 9.735198 7.609301 10.846665 5.897664 11.515962 19 H 1.097438 9.807198 2.132204 10.443868 2.610590 20 Cd 7.135453 7.746110 8.404170 6.071782 9.048445 21 H 1.096967 10.522092 2.129692 10.944329 2.630206 22 Cd 6.021090 6.046368 6.558615 7.710524 7.359929 23 H 3.265890 12.082001 1.966059 13.580123 0.985069 24 Te 10.986311 2.868413 11.522111 5.883205 12.880523 25 Te 9.678581 2.872827 9.890675 7.578388 11.063360 26 Te 11.215626 7.577250 12.559154 2.873063 13.514742 27 Te 11.749519 5.878961 12.845918 2.870232 14.084164 28 Cd 6.795497 3.972508 6.981251 7.621437 8.210645 29 Cd 8.501000 3.955905 9.081547 5.993728 10.462128 30 Cd 9.241698 5.984586 10.345663 3.961869 11.581730 31 Cd 8.586894 7.612413 10.006696 3.986685 10.914314 32 Cd 8.756525 4.508446 8.998931 7.987262 9.952175 33 Cd 10.244787 8.005591 11.569799 4.518899 12.336783 34 Te 6.381856 6.178078 6.308594 9.350236 7.199031 35 Te 8.555368 9.376247 10.007211 6.202364 10.608026 36 Cd 11.288365 4.507183 12.114320 4.509115 13.456543 37 Te 9.878300 6.151558 10.660531 6.158260 11.998447 11 12 13 14 15 11 Te 0.000000 12 O 6.246910 0.000000 13 Te 5.209115 5.839299 0.000000 14 Te 5.219869 8.684829 5.185941 0.000000 15 H 4.968377 2.823382 4.072247 5.991956 0.000000 16 Te 5.176283 9.552528 7.481922 8.979288 9.116016 17 H 3.664915 2.866031 3.770765 6.122029 1.760996 18 Te 5.141888 11.314815 8.944175 7.474874 10.000458 19 H 4.090026 3.166968 6.250217 7.241498 3.100251 20 Cd 2.875972 9.026280 7.390243 5.495636 7.522534 21 H 5.272360 3.147751 6.443478 7.119483 2.560878 22 Cd 2.878730 6.655410 5.505263 7.401970 6.274170 23 H 7.361690 2.395197 8.121764 10.309179 4.701943 24 Te 8.912172 11.006203 5.275050 7.488970 9.310947 25 Te 7.406725 9.322066 5.263735 8.959261 8.678454 26 Te 7.395526 12.931223 8.928104 5.274555 10.623650 27 Te 8.910278 12.819192 7.468215 5.296145 10.341832 28 Cd 5.420783 6.412234 2.863852 7.294934 5.747795 29 Cd 7.286415 8.612178 2.867930 5.454516 6.631462 30 Cd 7.274752 10.350168 5.440605 2.867453 7.706945 31 Cd 5.413100 10.488414 7.263890 2.858941 8.075136 32 Cd 5.983573 8.669441 6.057097 9.122268 8.408381 33 Cd 5.973269 12.088389 9.096810 6.059826 10.188384 34 Te 5.147539 5.888889 5.159352 8.890600 6.271690 35 Te 5.172987 10.746513 8.889819 5.158722 8.785063 36 Cd 9.067358 11.816766 6.046455 6.062602 9.576474 37 Te 8.846632 10.350612 5.126328 5.125589 7.923006 16 17 18 19 20 16 Te 0.000000 17 H 7.457066 0.000000 18 Te 4.702523 8.725594 0.000000 19 H 8.391031 2.543857 9.047144 0.000000 20 Cd 5.597530 6.459188 2.967628 6.475600 0.000000 21 H 9.886041 3.096078 10.262265 1.751510 7.513513 22 Cd 2.964597 4.565052 5.531822 5.487695 4.714267 23 H 10.723276 4.695774 12.276689 3.521966 9.899509 24 Te 8.740160 8.903202 10.097722 11.293497 9.919944 25 Te 5.408582 7.535116 8.762153 9.708067 8.893250 26 Te 8.735499 10.090980 5.396362 10.961665 5.580889 27 Te 10.078610 10.174481 8.740121 11.897816 8.528380 28 Cd 5.595721 4.642122 8.474647 6.945141 7.621564 29 Cd 8.765576 6.575461 9.804613 8.966356 8.759200 30 Cd 9.797428 7.854912 8.739632 9.537367 7.543068 31 Cd 8.474192 7.758600 5.574116 8.396170 4.129001 32 Cd 2.878627 6.864922 7.089127 8.481141 7.372764 33 Cd 7.086621 9.324487 2.874374 9.733421 3.459785 34 Te 4.572690 4.688507 8.249272 6.189758 7.472126 35 Te 8.295015 8.213426 4.569940 8.038314 2.868924 36 Cd 9.902876 9.455293 9.909062 11.604262 9.532485 37 Te 11.021353 8.325605 11.011572 10.420776 9.811568 21 22 23 24 25 21 H 0.000000 22 Cd 6.966564 0.000000 23 H 3.541793 7.862818 0.000000 24 Te 11.622630 8.521049 13.302842 0.000000 25 Te 10.625272 5.584758 11.325664 4.672025 0.000000 26 Te 11.436269 8.842688 14.376758 8.728454 10.070755 27 Te 12.034549 9.890660 14.804289 5.397740 8.727681 28 Cd 7.734904 4.148687 8.505036 5.483975 2.974557 29 Cd 9.013578 7.563647 10.926614 2.972678 5.463726 30 Cd 9.410405 8.739758 12.309957 5.586740 8.453180 31 Cd 8.670131 7.591036 11.816518 8.753844 9.791450 32 Cd 9.772740 3.457739 10.247991 7.057089 2.865933 33 Cd 10.542421 7.328397 13.200620 9.906338 9.913688 34 Te 7.465183 2.870110 7.380388 8.225788 4.540934 35 Te 8.595244 7.479127 11.550011 11.067131 11.084366 36 Cd 11.703638 9.518792 14.032295 2.872723 7.058272 37 Te 10.105474 9.816290 12.559828 4.548499 8.200435 26 27 28 29 30 26 Te 0.000000 27 Te 4.670337 0.000000 28 Cd 9.790239 8.760308 0.000000 29 Cd 8.448068 5.580547 4.520683 0.000000 30 Cd 5.445566 2.976493 7.492197 4.136733 0.000000 31 Cd 2.977462 5.480326 8.639283 7.480811 4.492544 32 Cd 9.892269 9.890988 3.487582 7.231984 9.434033 33 Cd 2.860716 7.058856 9.451177 9.440796 7.210897 34 Te 11.043352 11.045968 2.901860 7.337904 9.765389 35 Te 4.539383 8.228601 9.802809 9.781849 7.319466 36 Cd 7.053054 2.867937 7.237288 3.472030 3.478068 37 Te 8.188483 4.544585 7.314344 2.890383 2.895857 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.441807 0.000000 33 Cd 3.480925 8.923936 0.000000 34 Te 9.768183 2.997418 9.942357 0.000000 35 Te 2.904718 9.976075 2.996529 10.108162 0.000000 36 Cd 7.225982 8.899406 8.903546 9.916382 9.922771 37 Te 7.293187 9.890321 9.881563 10.017386 10.010485 36 37 36 Cd 0.000000 37 Te 2.978586 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.185640 -0.028695 2.285238 2 16 0 1.142415 0.962105 4.789688 3 52 0 -0.345159 -0.051844 -1.551814 4 6 0 2.721092 0.020816 5.254612 5 48 0 1.364116 2.090916 -2.517670 6 6 0 3.626026 0.875098 6.149188 7 48 0 0.475557 -2.729195 -2.350621 8 6 0 4.867367 0.121724 6.583758 9 48 0 -3.192718 0.457921 -1.876922 10 8 0 5.690150 0.921348 7.365685 11 52 0 2.184709 2.320057 1.977693 12 8 0 5.160282 -1.052167 6.313353 13 52 0 1.243933 -2.790138 2.346101 14 52 0 -2.653082 0.587247 2.894301 15 1 0 2.396046 -0.893782 5.760726 16 52 0 4.220695 1.804775 -2.753391 17 1 0 3.232723 -0.280711 4.337624 18 52 0 0.698305 4.875875 -2.229136 19 1 0 3.941662 1.790676 5.632988 20 48 0 0.651530 4.389592 0.698005 21 1 0 3.094491 1.205747 7.050009 22 48 0 4.190644 1.320156 0.171174 23 1 0 6.500520 0.429820 7.634128 24 52 0 -1.119676 -5.047331 -1.794500 25 52 0 3.238572 -3.506447 -2.472116 26 52 0 -4.325053 3.064032 -1.452074 27 52 0 -5.173811 -1.524402 -1.257327 28 48 0 3.342996 -2.734637 0.398667 29 48 0 -0.873301 -4.228572 1.052559 30 48 0 -3.972654 -1.520139 1.466038 31 48 0 -3.152506 2.892965 1.279437 32 48 0 4.644335 -1.012431 -2.340631 33 48 0 -2.057102 4.807196 -1.413637 34 52 0 5.730245 -1.085707 0.452207 35 52 0 -1.873561 5.491807 1.497858 36 48 0 -3.652540 -3.942879 -1.008799 37 52 0 -3.620856 -4.355042 1.940962 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112058 0.0109354 0.0080856 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3415.8440419656 Hartrees. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13249 LenP2D= 33106. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44230306 A.U. after 14 cycles Convg = 0.5035D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13249 LenP2D= 33106. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000323335 -0.000383650 -0.001752222 2 16 -0.000277868 -0.000184887 0.000520507 3 52 0.000353591 0.000034180 0.001654192 4 6 -0.000060588 -0.000089482 0.000430917 5 48 -0.000033406 0.000013313 -0.000215888 6 6 0.000690028 0.000316933 -0.000297177 7 48 0.000033703 -0.000172579 -0.000194896 8 6 -0.000416446 -0.000147348 -0.000030384 9 48 -0.000136143 -0.000008476 -0.000430173 10 8 0.000730504 0.000287404 -0.000128541 11 52 0.000093515 0.000143049 0.000252068 12 8 -0.000014012 0.000027033 0.000420305 13 52 0.000063157 0.000193555 0.000107094 14 52 -0.000046933 0.000503624 0.000681992 15 1 -0.000284124 -0.000089302 -0.000172419 16 52 -0.000048118 -0.000513560 -0.000104947 17 1 -0.000016246 0.000238883 0.000084267 18 52 0.000202997 0.000667947 -0.000036998 19 1 -0.000170756 0.000115827 0.000131803 20 48 0.000133028 -0.000411474 0.000088300 21 1 -0.000324748 -0.000182661 -0.000228181 22 48 0.000223886 0.000285591 0.000326782 23 1 -0.000179984 -0.000268383 -0.000352432 24 52 0.000463796 0.000459737 0.000009730 25 52 -0.000324634 -0.000028785 0.000166599 26 52 -0.000786086 0.000144098 0.000410250 27 52 0.000687467 -0.000719172 0.000020301 28 48 0.000431119 0.000009172 -0.000027207 29 48 -0.000428550 -0.000246282 -0.000039170 30 48 -0.000373760 0.000158824 -0.000156833 31 48 0.000499505 -0.000347062 -0.000091017 32 48 -0.000093394 0.000143046 -0.000864773 33 48 0.000183810 -0.000502550 -0.000925258 34 52 0.000053586 0.000166228 0.000383613 35 52 -0.000002282 0.000194191 0.000573404 36 48 -0.000672782 0.000193853 -0.000543080 37 52 0.000170504 -0.000000836 0.000329470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001752222 RMS 0.000405242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000757510 RMS 0.000200634 Search for a local minimum. Step number 25 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 DE= -9.86D-05 DEPred=-9.52D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 2.54D-01 DXNew= 4.0092D+00 7.6300D-01 Trust test= 1.04D+00 RLast= 2.54D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00066 0.00236 0.00286 0.00449 0.00791 Eigenvalues --- 0.01089 0.01263 0.01341 0.01373 0.01468 Eigenvalues --- 0.01500 0.01707 0.01960 0.02160 0.02388 Eigenvalues --- 0.02486 0.02625 0.02675 0.02742 0.02826 Eigenvalues --- 0.02890 0.03418 0.03531 0.03625 0.03784 Eigenvalues --- 0.04670 0.04777 0.04845 0.05141 0.05206 Eigenvalues --- 0.05357 0.05623 0.05748 0.05907 0.05980 Eigenvalues --- 0.06213 0.06437 0.06573 0.06616 0.06648 Eigenvalues --- 0.06808 0.06924 0.06973 0.07042 0.07172 Eigenvalues --- 0.07224 0.07293 0.07403 0.07499 0.07575 Eigenvalues --- 0.07613 0.07723 0.07780 0.07875 0.07972 Eigenvalues --- 0.08107 0.08168 0.08314 0.08339 0.08423 Eigenvalues --- 0.08450 0.08568 0.08875 0.09263 0.09357 Eigenvalues --- 0.09514 0.09916 0.10078 0.10454 0.10786 Eigenvalues --- 0.10817 0.11524 0.11954 0.12196 0.12311 Eigenvalues --- 0.12515 0.12616 0.12874 0.12895 0.13507 Eigenvalues --- 0.13809 0.15188 0.15904 0.16036 0.16149 Eigenvalues --- 0.16867 0.17265 0.18832 0.20046 0.21566 Eigenvalues --- 0.22057 0.22403 0.23177 0.25178 0.25928 Eigenvalues --- 0.26581 0.28748 0.30027 0.36232 0.37254 Eigenvalues --- 0.37269 0.37505 0.48218 0.54547 0.82984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.66349039D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.82698 -0.06436 -1.11344 0.26697 0.08385 Iteration 1 RMS(Cart)= 0.09725286 RMS(Int)= 0.00703158 Iteration 2 RMS(Cart)= 0.01535991 RMS(Int)= 0.00016585 Iteration 3 RMS(Cart)= 0.00026663 RMS(Int)= 0.00005329 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00005329 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.40124 -0.00042 -0.00227 -0.00461 -0.00689 5.39435 R2 7.32016 0.00076 0.07512 0.04202 0.11710 7.43726 R3 5.85739 0.00012 -0.00997 0.00020 -0.00971 5.84768 R4 5.58965 0.00000 -0.00222 -0.00032 -0.00244 5.58721 R5 5.60860 -0.00028 -0.00304 -0.00144 -0.00442 5.60418 R6 3.58271 0.00026 -0.00401 0.00106 -0.00295 3.57976 R7 5.49190 -0.00025 -0.00568 -0.00319 -0.00886 5.48303 R8 5.50292 -0.00037 -0.00332 -0.00303 -0.00636 5.49656 R9 5.50107 -0.00032 -0.00594 -0.00207 -0.00801 5.49305 R10 2.89626 0.00057 -0.00047 0.00101 0.00054 2.89680 R11 2.06862 0.00027 0.00061 0.00132 0.00193 2.07055 R12 2.06452 0.00021 -0.00010 0.00026 0.00016 2.06468 R13 5.44342 -0.00021 0.00224 0.00066 0.00288 5.44630 R14 5.43852 -0.00020 0.00284 0.00085 0.00369 5.44221 R15 2.86426 -0.00004 -0.00016 -0.00058 -0.00074 2.86352 R16 2.07386 -0.00017 -0.00053 0.00015 -0.00038 2.07348 R17 2.07297 0.00039 0.00109 0.00107 0.00216 2.07513 R18 5.42052 -0.00011 0.00236 0.00073 0.00309 5.42360 R19 5.42886 -0.00005 0.00222 0.00101 0.00320 5.43206 R20 2.62378 0.00070 0.00024 -0.00038 -0.00013 2.62365 R21 2.34276 0.00015 0.00061 -0.00041 0.00020 2.34296 R22 5.42930 -0.00019 0.00304 0.00129 0.00431 5.43362 R23 5.42395 -0.00026 0.00215 0.00110 0.00323 5.42718 R24 1.86151 -0.00008 0.00017 0.00045 0.00062 1.86213 R25 5.43480 0.00029 -0.00037 0.00243 0.00204 5.43684 R26 5.44001 0.00021 0.00311 0.00097 0.00408 5.44409 R27 5.41190 0.00026 -0.00570 0.00082 -0.00485 5.40705 R28 5.41960 0.00025 -0.00441 0.00206 -0.00235 5.41725 R29 5.41870 -0.00007 0.00414 0.00001 0.00414 5.42284 R30 5.40262 0.00034 -0.00282 0.00262 -0.00015 5.40246 R31 5.60228 -0.00053 0.00736 -0.00100 0.00636 5.60863 R32 5.43982 0.00033 -0.00478 -0.00020 -0.00498 5.43483 R33 5.60800 -0.00036 0.00498 -0.00113 0.00384 5.61184 R34 5.43178 0.00059 -0.00620 0.00235 -0.00385 5.42793 R35 5.42148 -0.00007 -0.00538 -0.00130 -0.00671 5.41477 R36 5.42372 0.00006 -0.00549 0.00055 -0.00496 5.41876 R37 5.61755 -0.00010 0.00410 -0.00072 0.00338 5.62092 R38 5.42866 0.00052 -0.00591 0.00205 -0.00385 5.42481 R39 5.62110 -0.00028 0.00074 -0.00130 -0.00053 5.62057 R40 5.41583 0.00034 -0.00291 0.00082 -0.00209 5.41373 R41 5.62659 -0.00032 -0.00298 -0.00452 -0.00746 5.61913 R42 5.40597 0.00075 -0.00473 0.00441 -0.00032 5.40565 R43 5.62476 -0.00020 0.00284 -0.00302 -0.00020 5.62456 R44 5.41962 0.00075 -0.00588 0.00385 -0.00203 5.41759 R45 5.48372 -0.00005 -0.00405 -0.00091 -0.00498 5.47874 R46 5.46203 -0.00002 -0.00325 -0.00173 -0.00500 5.45703 R47 5.47238 -0.00008 -0.00086 -0.00175 -0.00265 5.46973 R48 5.48912 -0.00015 0.00012 -0.00024 -0.00015 5.48898 A1 2.72852 0.00011 -0.00484 -0.00093 -0.00576 2.72276 A2 1.16839 0.00022 -0.00054 0.00321 0.00273 1.17112 A3 1.75771 -0.00010 0.00844 0.00532 0.01356 1.77128 A4 1.63927 0.00007 0.01084 0.00495 0.01577 1.65503 A5 1.56542 -0.00011 -0.00513 -0.00394 -0.00909 1.55632 A6 1.63467 0.00003 -0.01083 -0.00458 -0.01537 1.61930 A7 1.64432 -0.00010 -0.00510 -0.00569 -0.01076 1.63356 A8 2.06999 -0.00006 -0.00084 -0.00117 -0.00231 2.06768 A9 2.07141 0.00008 -0.00053 0.00176 0.00100 2.07242 A10 2.13144 0.00001 0.00480 0.00160 0.00602 2.13746 A11 1.89811 0.00014 -0.00403 0.00141 -0.00262 1.89549 A12 1.81750 -0.00004 -0.00124 -0.00417 -0.00540 1.81210 A13 1.81172 -0.00013 -0.00409 -0.00580 -0.00986 1.80185 A14 1.81689 -0.00012 -0.00065 -0.00629 -0.00697 1.80992 A15 2.00530 0.00004 0.00193 0.00358 0.00544 2.01074 A16 1.99226 0.00005 0.00019 0.00385 0.00400 1.99626 A17 1.98893 0.00014 0.00250 0.00513 0.00755 1.99648 A18 1.93697 0.00011 0.00262 -0.00016 0.00243 1.93940 A19 1.85557 -0.00013 -0.00429 -0.00321 -0.00749 1.84808 A20 1.89775 0.00009 0.00479 0.00395 0.00870 1.90645 A21 1.95106 -0.00001 -0.00229 -0.00245 -0.00475 1.94631 A22 1.94684 -0.00012 0.00104 0.00117 0.00216 1.94900 A23 1.87186 0.00005 -0.00205 0.00069 -0.00134 1.87052 A24 2.13793 0.00005 0.00050 0.00138 0.00188 2.13981 A25 2.14611 0.00007 0.00134 0.00199 0.00338 2.14950 A26 1.91108 -0.00014 -0.00329 -0.00106 -0.00439 1.90670 A27 1.95397 0.00020 0.00051 -0.00020 0.00030 1.95426 A28 1.93938 -0.00016 0.00215 -0.00015 0.00200 1.94138 A29 1.94038 -0.00010 -0.00218 -0.00108 -0.00326 1.93712 A30 1.89019 0.00000 0.00130 0.00229 0.00359 1.89378 A31 1.88727 -0.00009 -0.00123 -0.00149 -0.00272 1.88454 A32 1.84850 0.00014 -0.00062 0.00072 0.00010 1.84861 A33 2.13307 0.00002 0.00166 0.00184 0.00344 2.13651 A34 2.13107 0.00003 0.00221 0.00203 0.00417 2.13524 A35 1.90120 -0.00007 0.00008 0.00069 0.00068 1.90188 A36 1.93964 -0.00005 0.00093 -0.00087 0.00005 1.93969 A37 2.21632 -0.00036 -0.00087 0.00027 -0.00062 2.21570 A38 2.12722 0.00041 -0.00007 0.00060 0.00052 2.12774 A39 2.12687 0.00010 -0.00132 0.00209 0.00081 2.12768 A40 2.12954 0.00006 -0.00120 0.00175 0.00059 2.13012 A41 1.89919 -0.00014 0.00092 0.00274 0.00368 1.90287 A42 1.93221 0.00046 -0.00062 0.00070 0.00008 1.93229 A43 1.81895 0.00002 0.00364 0.00282 0.00651 1.82545 A44 1.82190 0.00010 0.00406 0.00432 0.00844 1.83034 A45 1.92004 0.00002 -0.00913 -0.00064 -0.00981 1.91023 A46 1.80303 -0.00006 0.00872 0.00351 0.01224 1.81527 A47 1.76688 -0.00005 0.00600 0.00323 0.00922 1.77610 A48 1.81740 0.00019 -0.00164 0.00267 0.00090 1.81830 A49 1.75729 0.00013 0.00001 0.00548 0.00553 1.76282 A50 1.79112 0.00003 0.00280 0.00443 0.00731 1.79842 A51 1.80388 0.00021 -0.01241 0.00157 -0.01086 1.79302 A52 1.49619 0.00017 -0.00129 -0.00015 -0.00147 1.49472 A53 1.80434 0.00013 -0.00315 -0.00041 -0.00355 1.80079 A54 1.26617 -0.00028 0.00074 0.00089 0.00165 1.26781 A55 1.51473 0.00007 0.00085 0.00000 0.00083 1.51557 A56 1.79989 0.00016 -0.00433 -0.00073 -0.00503 1.79486 A57 1.26729 -0.00021 -0.00136 0.00073 -0.00061 1.26668 A58 2.15125 -0.00009 0.00527 -0.00072 0.00458 2.15582 A59 2.24160 0.00021 -0.00445 -0.00053 -0.00500 2.23660 A60 1.79868 -0.00015 -0.00067 -0.00041 -0.00109 1.79759 A61 2.17651 -0.00016 0.00769 -0.00005 0.00769 2.18420 A62 2.21868 0.00021 -0.00275 -0.00114 -0.00391 2.21477 A63 1.80101 -0.00005 -0.00466 0.00009 -0.00456 1.79645 A64 1.48770 0.00022 -0.00341 -0.00033 -0.00374 1.48396 A65 1.80561 0.00015 -0.00382 -0.00035 -0.00417 1.80144 A66 1.27159 -0.00018 0.00111 0.00020 0.00129 1.27288 A67 1.49347 0.00015 -0.00227 -0.00131 -0.00360 1.48987 A68 1.80737 0.00013 -0.00440 -0.00082 -0.00520 1.80217 A69 1.27939 -0.00017 0.00003 0.00068 0.00074 1.28013 A70 1.49907 0.00004 -0.00080 -0.00305 -0.00388 1.49519 A71 1.81549 0.00014 -0.00168 -0.00029 -0.00195 1.81354 A72 1.27707 -0.00019 0.00040 0.00044 0.00087 1.27794 A73 1.48869 0.00021 -0.00200 -0.00176 -0.00382 1.48487 A74 1.80801 0.00012 -0.00163 -0.00011 -0.00176 1.80625 A75 1.27433 -0.00027 0.00251 -0.00024 0.00227 1.27660 A76 2.24660 -0.00016 0.00195 -0.00162 0.00039 2.24699 A77 2.21609 0.00042 -0.00200 0.00119 -0.00087 2.21523 A78 1.76616 -0.00023 -0.00170 0.00015 -0.00157 1.76460 A79 2.25403 -0.00027 0.00239 -0.00273 -0.00028 2.25375 A80 2.19577 0.00032 -0.00491 0.00169 -0.00329 2.19248 A81 1.77577 -0.00006 0.00108 -0.00049 0.00057 1.77633 A82 2.26855 -0.00034 0.01033 -0.00151 0.00888 2.27743 A83 2.19182 0.00025 -0.00735 -0.00066 -0.00799 2.18383 A84 1.76978 0.00006 -0.00128 0.00038 -0.00094 1.76885 A85 2.25663 -0.00018 0.01142 -0.00021 0.01126 2.26789 A86 2.21702 0.00034 -0.00854 -0.00154 -0.01004 2.20699 A87 1.76295 -0.00017 -0.00170 0.00042 -0.00131 1.76164 A88 2.45419 -0.00040 0.00599 0.00196 0.00794 2.46212 A89 2.45078 -0.00050 0.00406 0.00073 0.00475 2.45553 A90 1.60402 -0.00017 0.00420 0.00087 0.00502 1.60904 A91 1.59363 -0.00003 0.00257 0.00393 0.00648 1.60011 A92 2.44681 -0.00042 0.00519 0.00074 0.00590 2.45272 A93 1.59304 -0.00012 0.00474 0.00360 0.00828 1.60131 D1 -1.72819 -0.00020 0.01255 0.01805 0.03057 -1.69762 D2 -1.55866 -0.00018 -0.00163 0.02101 0.01940 -1.53926 D3 0.47779 -0.00021 -0.00578 0.01770 0.01181 0.48959 D4 2.63742 -0.00020 0.00377 0.02182 0.02570 2.66313 D5 0.14967 0.00001 -0.01346 0.00210 -0.01133 0.13834 D6 2.25436 -0.00003 -0.01363 0.00176 -0.01182 2.24254 D7 -1.94268 0.00002 -0.01287 0.00233 -0.01049 -1.95317 D8 -0.00620 -0.00003 -0.00040 -0.00084 -0.00126 -0.00746 D9 2.09849 -0.00006 -0.00058 -0.00118 -0.00175 2.09674 D10 -2.09855 -0.00002 0.00018 -0.00060 -0.00042 -2.09897 D11 -2.07692 0.00004 0.00118 0.00074 0.00189 -2.07503 D12 0.02777 0.00001 0.00100 0.00040 0.00140 0.02917 D13 2.11391 0.00005 0.00176 0.00098 0.00273 2.11664 D14 2.06625 0.00004 -0.00157 0.00041 -0.00119 2.06506 D15 -2.11224 0.00000 -0.00174 0.00007 -0.00168 -2.11393 D16 -0.02610 0.00005 -0.00098 0.00065 -0.00035 -0.02645 D17 -2.05485 0.00003 -0.00730 0.00313 -0.00421 -2.05906 D18 2.21369 -0.00005 -0.00029 0.00096 0.00058 2.21427 D19 1.01897 0.00003 -0.00246 0.00181 -0.00061 1.01835 D20 -0.99568 -0.00004 0.00455 -0.00036 0.00417 -0.99151 D21 2.65959 0.00000 -0.01765 -0.00560 -0.02311 2.63647 D22 0.64494 -0.00007 -0.01063 -0.00777 -0.01833 0.62661 D23 -0.63270 0.00020 0.00619 0.01039 0.01661 -0.61609 D24 -2.64735 0.00013 0.01321 0.00823 0.02140 -2.62595 D25 -1.89103 -0.00003 0.00882 0.00251 0.01147 -1.87956 D26 2.51381 -0.00021 0.00629 -0.00235 0.00397 2.51778 D27 0.92082 0.00005 0.00067 0.00179 0.00254 0.92336 D28 -0.95752 -0.00013 -0.00186 -0.00306 -0.00496 -0.96248 D29 -0.67871 0.00016 0.01255 0.00889 0.02144 -0.65728 D30 -2.55706 -0.00001 0.01002 0.00404 0.01394 -2.54312 D31 2.61903 -0.00005 -0.01159 -0.00768 -0.01936 2.59966 D32 0.74068 -0.00022 -0.01413 -0.01253 -0.02686 0.71382 D33 -2.58537 0.00026 -0.00854 0.00099 -0.00758 -2.59295 D34 1.83996 -0.00001 0.00380 -0.00343 0.00036 1.84032 D35 0.94446 0.00016 -0.00548 0.00225 -0.00325 0.94122 D36 -0.91340 -0.00011 0.00687 -0.00217 0.00470 -0.90870 D37 2.54941 -0.00001 -0.01420 -0.00523 -0.01947 2.52994 D38 0.69155 -0.00028 -0.00186 -0.00964 -0.01153 0.68002 D39 -0.74845 0.00019 0.00991 0.01110 0.02115 -0.72730 D40 -2.60631 -0.00008 0.02226 0.00669 0.02909 -2.57722 D41 2.66894 -0.00026 -0.12547 -0.07811 -0.20356 2.46537 D42 -1.48902 -0.00029 -0.12945 -0.08322 -0.21265 -1.70167 D43 0.52132 -0.00025 -0.13169 -0.08215 -0.21389 0.30743 D44 1.34210 -0.00006 -0.00040 0.00362 0.00321 1.34531 D45 -1.31449 0.00001 0.00414 -0.00211 0.00206 -1.31243 D46 -0.62729 0.00010 0.00435 0.01142 0.01579 -0.61150 D47 2.99931 0.00018 0.00889 0.00569 0.01463 3.01394 D48 -2.97159 -0.00021 -0.00183 -0.00455 -0.00644 -2.97803 D49 0.65501 -0.00013 0.00271 -0.01028 -0.00760 0.64741 D50 1.27665 -0.00004 0.00443 0.00477 0.00918 1.28583 D51 -1.30628 0.00003 -0.00415 -0.00543 -0.00959 -1.31587 D52 -3.03375 -0.00015 0.00135 -0.00208 -0.00078 -3.03453 D53 0.66651 -0.00008 -0.00722 -0.01228 -0.01955 0.64695 D54 -0.68793 0.00012 0.00645 0.01328 0.01984 -0.66810 D55 3.01233 0.00019 -0.00212 0.00308 0.00106 3.01339 D56 1.29226 0.00004 -0.00191 0.00734 0.00538 1.29765 D57 -1.26922 0.00003 0.00077 -0.00727 -0.00646 -1.27568 D58 -0.67759 0.00014 -0.00012 0.01424 0.01410 -0.66349 D59 3.04411 0.00013 0.00256 -0.00036 0.00226 3.04637 D60 -3.02945 -0.00012 -0.00600 -0.00087 -0.00699 -3.03644 D61 0.69225 -0.00013 -0.00332 -0.01547 -0.01883 0.67342 D62 3.09834 -0.00009 -0.02622 -0.01525 -0.04147 3.05687 D63 -1.06883 -0.00007 -0.02268 -0.01255 -0.03523 -1.10407 D64 0.98537 -0.00005 -0.02346 -0.01244 -0.03591 0.94946 D65 1.02994 0.00000 -0.02107 -0.00950 -0.03057 0.99938 D66 -3.13723 0.00003 -0.01753 -0.00680 -0.02432 3.12163 D67 -1.08303 0.00004 -0.01831 -0.00669 -0.02500 -1.10803 D68 -1.06579 0.00002 -0.01758 -0.00951 -0.02708 -1.09287 D69 1.05022 0.00005 -0.01404 -0.00681 -0.02084 1.02938 D70 3.10443 0.00006 -0.01483 -0.00669 -0.02152 3.08291 D71 -1.05575 0.00006 -0.00172 -0.00573 -0.00743 -1.06318 D72 0.18196 -0.00020 -0.00080 -0.00478 -0.00554 0.17642 D73 1.65794 0.00003 -0.00473 -0.00002 -0.00473 1.65322 D74 2.89566 -0.00023 -0.00381 0.00094 -0.00284 2.89282 D75 1.03536 -0.00001 -0.00174 0.00465 0.00287 1.03823 D76 -0.20923 0.00021 -0.00116 0.00379 0.00260 -0.20663 D77 -1.67593 0.00002 0.00153 -0.00091 0.00061 -1.67532 D78 -2.92052 0.00024 0.00212 -0.00177 0.00034 -2.92018 D79 3.11608 -0.00006 -0.04478 -0.02743 -0.07221 3.04387 D80 -0.03032 0.00001 -0.05000 -0.02867 -0.07867 -0.10899 D81 0.97190 0.00002 -0.04873 -0.02870 -0.07743 0.89447 D82 -2.17449 0.00008 -0.05394 -0.02995 -0.08389 -2.25838 D83 -1.02370 -0.00011 -0.04803 -0.02995 -0.07798 -1.10169 D84 2.11309 -0.00004 -0.05325 -0.03119 -0.08444 2.02865 D85 -1.01011 -0.00001 -0.00715 -0.00708 -0.01420 -1.02431 D86 0.23067 -0.00016 -0.00630 -0.00690 -0.01319 0.21749 D87 1.63687 -0.00005 0.00099 0.00228 0.00326 1.64013 D88 2.87765 -0.00020 0.00184 0.00245 0.00428 2.88193 D89 1.00558 0.00001 0.00624 0.00680 0.01302 1.01860 D90 -0.24466 0.00016 0.00614 0.00632 0.01240 -0.23226 D91 -1.64208 0.00005 -0.00170 -0.00249 -0.00418 -1.64626 D92 -2.89232 0.00020 -0.00180 -0.00296 -0.00480 -2.89712 D93 -3.12790 -0.00031 -0.00555 -0.00439 -0.00995 -3.13785 D94 0.01821 -0.00037 -0.00065 -0.00322 -0.00387 0.01435 D95 -0.99692 -0.00002 -0.00222 -0.00975 -0.01193 -1.00886 D96 0.25118 -0.00023 -0.00178 -0.01013 -0.01183 0.23935 D97 1.63143 0.00004 -0.00515 0.00290 -0.00223 1.62920 D98 2.87953 -0.00017 -0.00471 0.00252 -0.00212 2.87741 D99 1.00476 -0.00003 0.00243 0.00957 0.01197 1.01672 D100 -0.23876 0.00020 0.00010 0.01030 0.01038 -0.22838 D101 -1.62266 -0.00011 0.00540 -0.00322 0.00216 -1.62049 D102 -2.86618 0.00013 0.00307 -0.00249 0.00058 -2.86560 D103 -1.69138 -0.00013 -0.00519 -0.00299 -0.00815 -1.69953 D104 0.92521 -0.00023 -0.00477 -0.00760 -0.01232 0.91289 D105 0.25311 0.00000 -0.00252 0.00306 0.00056 0.25368 D106 2.86970 -0.00010 -0.00210 -0.00155 -0.00361 2.86609 D107 1.68004 0.00007 0.00279 0.00102 0.00377 1.68381 D108 -0.95060 0.00010 0.00305 0.00404 0.00704 -0.94356 D109 -0.26252 -0.00001 0.00042 -0.00405 -0.00366 -0.26618 D110 -2.89317 0.00002 0.00067 -0.00103 -0.00039 -2.89355 D111 -1.65764 -0.00008 -0.00648 -0.00401 -0.01050 -1.66814 D112 1.06866 -0.00002 -0.01334 -0.00498 -0.01830 1.05036 D113 0.18239 -0.00009 0.00229 0.00147 0.00381 0.18620 D114 2.90868 -0.00004 -0.00457 0.00049 -0.00399 2.90469 D115 1.68248 0.00003 0.00853 0.00326 0.01179 1.69426 D116 -1.03379 0.00010 0.01356 0.00874 0.02224 -1.01154 D117 -0.18461 0.00006 -0.00225 -0.00231 -0.00463 -0.18924 D118 -2.90087 0.00012 0.00278 0.00317 0.00583 -2.89504 D119 -1.67562 -0.00008 -0.00569 -0.00178 -0.00741 -1.68303 D120 1.05585 -0.00017 0.00034 -0.00840 -0.00803 1.04782 D121 0.17207 0.00004 -0.00590 0.00498 -0.00090 0.17117 D122 2.90354 -0.00005 0.00013 -0.00164 -0.00153 2.90201 D123 1.65288 0.00020 0.00236 0.00322 0.00548 1.65836 D124 -1.10253 0.00028 -0.00211 0.00845 0.00625 -1.09628 D125 -0.16901 -0.00001 0.00503 -0.00444 0.00060 -0.16841 D126 -2.92442 0.00007 0.00057 0.00080 0.00137 -2.92304 D127 -0.46043 -0.00005 -0.00046 0.00223 0.00179 -0.45864 D128 2.26912 0.00000 -0.00107 -0.00051 -0.00159 2.26753 D129 -2.30127 -0.00018 0.00256 0.00276 0.00533 -2.29595 D130 0.42828 -0.00013 0.00195 0.00002 0.00195 0.43022 D131 0.37195 0.00021 0.00268 -0.00195 0.00077 0.37272 D132 1.78700 0.00027 0.00261 -0.00170 0.00091 1.78791 D133 0.47009 0.00008 0.00299 -0.00090 0.00207 0.47215 D134 -2.25668 0.00007 0.00413 0.00275 0.00688 -2.24979 D135 2.29969 0.00026 -0.00167 -0.00177 -0.00345 2.29624 D136 -0.42708 0.00025 -0.00053 0.00188 0.00137 -0.42571 D137 -0.35129 -0.00019 -0.00399 0.00024 -0.00377 -0.35507 D138 -1.78837 -0.00015 -0.00601 -0.00021 -0.00626 -1.79463 D139 -1.04974 0.00035 -0.00281 0.00242 -0.00040 -1.05015 D140 1.64708 0.00026 -0.00076 -0.00155 -0.00227 1.64481 D141 1.06754 -0.00036 0.00045 -0.00214 -0.00170 1.06585 D142 -1.64841 -0.00029 -0.00222 0.00033 -0.00197 -1.65038 D143 -0.50586 -0.00006 0.00147 0.00213 0.00362 -0.50224 D144 2.28692 -0.00002 -0.00391 -0.00178 -0.00569 2.28122 D145 -2.35007 -0.00017 0.00454 0.00242 0.00698 -2.34308 D146 0.44271 -0.00014 -0.00084 -0.00149 -0.00233 0.44038 D147 0.36315 0.00004 0.00502 0.00160 0.00662 0.36977 D148 1.77011 0.00017 0.00299 0.00142 0.00440 1.77451 D149 0.50672 0.00013 -0.00169 -0.00072 -0.00240 0.50433 D150 -2.30007 -0.00004 0.00414 -0.00025 0.00388 -2.29619 D151 2.34953 0.00025 -0.00558 -0.00126 -0.00682 2.34271 D152 -0.45726 0.00008 0.00025 -0.00080 -0.00055 -0.45781 D153 -0.34069 -0.00019 -0.00527 0.00115 -0.00414 -0.34482 D154 -1.75558 -0.00026 -0.00430 0.00209 -0.00223 -1.75780 D155 -0.51575 -0.00010 -0.00165 0.00376 0.00213 -0.51362 D156 2.31449 -0.00007 -0.00005 -0.00078 -0.00082 2.31367 D157 -2.36564 -0.00026 -0.00010 0.00312 0.00304 -2.36260 D158 0.46460 -0.00023 0.00150 -0.00142 0.00008 0.46468 D159 0.33013 0.00021 0.00541 0.00289 0.00832 0.33845 D160 1.74763 0.00015 0.00522 -0.00019 0.00504 1.75267 D161 0.51408 0.00002 0.00311 -0.00479 -0.00171 0.51237 D162 -2.29036 0.00004 -0.00001 0.00074 0.00073 -2.28964 D163 2.36002 0.00012 0.00164 -0.00427 -0.00267 2.35735 D164 -0.44442 0.00014 -0.00148 0.00126 -0.00024 -0.44466 D165 -0.35907 -0.00007 -0.00203 -0.00325 -0.00531 -0.36438 D166 -1.76707 -0.00017 -0.00116 -0.00130 -0.00244 -1.76952 D167 -1.14429 0.00019 0.00650 0.00158 0.00808 -1.13621 D168 1.67063 0.00021 0.00186 0.00038 0.00231 1.67294 D169 1.13758 -0.00022 -0.00002 -0.00388 -0.00389 1.13369 D170 -1.67105 -0.00010 0.00323 0.00103 0.00421 -1.66684 D171 -1.15361 0.00035 -0.00921 0.00528 -0.00394 -1.15755 D172 1.67101 0.00018 -0.00179 -0.00016 -0.00189 1.66912 D173 1.15845 -0.00035 0.00602 -0.00384 0.00221 1.16065 D174 -1.68164 -0.00026 -0.00037 0.00024 -0.00017 -1.68181 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.616978 0.001800 NO RMS Displacement 0.108486 0.001200 NO Predicted change in Energy=-1.464431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.978891 -0.211686 -1.338010 2 16 0 -4.676946 -0.562956 -4.154745 3 52 0 -3.784981 0.017214 2.405165 4 6 0 -4.575162 1.144323 -4.969192 5 48 0 -0.890330 -0.040157 2.214408 6 6 0 -3.551469 1.151844 -6.110171 7 48 0 -4.916929 2.538310 3.312382 8 6 0 -3.538645 2.473290 -6.851640 9 48 0 -4.952519 -2.338204 3.645465 10 8 0 -2.522630 2.506918 -7.797243 11 52 0 -2.017092 -0.293342 -2.230616 12 8 0 -4.313397 3.427313 -6.687914 13 52 0 -6.341849 2.409125 -1.214263 14 52 0 -6.413241 -2.773373 -0.919437 15 1 0 -5.584913 1.363376 -5.333817 16 52 0 0.659056 2.255037 1.415813 17 1 0 -4.337421 1.892136 -4.208934 18 52 0 0.603900 -2.436792 1.651206 19 1 0 -2.539138 0.952001 -5.737102 20 48 0 -0.920072 -2.592117 -0.892856 21 1 0 -3.766828 0.357439 -6.837076 22 48 0 -0.848717 2.101717 -1.136030 23 1 0 -2.517831 3.369788 -8.273096 24 52 0 -7.716078 2.859778 3.858814 25 52 0 -3.815780 5.081479 2.549074 26 52 0 -3.908497 -4.976505 3.179630 27 52 0 -7.762043 -2.529185 4.209506 28 48 0 -4.326322 4.192747 -0.243026 29 48 0 -8.098335 2.049354 1.022525 30 48 0 -8.117366 -2.092719 1.286812 31 48 0 -4.430586 -4.430532 0.303672 32 48 0 -1.271554 4.386668 1.430426 33 48 0 -1.367297 -4.503892 1.954204 34 52 0 -1.779821 4.790145 -1.493601 35 52 0 -1.918433 -5.277923 -0.882902 36 48 0 -8.695098 0.161263 3.878143 37 52 0 -10.117741 -0.000882 1.262426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.854568 0.000000 3 Te 3.935629 6.645646 0.000000 4 C 3.897080 1.894329 7.501726 0.000000 5 Cd 5.418988 7.428182 2.901497 8.159968 0.000000 6 C 5.164327 2.833889 8.593768 1.532919 8.820495 7 Cd 5.403005 8.089093 2.908655 8.405026 4.905868 8 C 6.299486 4.217553 9.580262 2.526684 9.773649 9 Cd 5.418283 8.004419 2.906799 9.299607 4.881631 10 O 7.426016 5.228096 10.577394 3.750657 10.458734 11 Te 3.094458 3.293902 4.971150 4.013777 4.592595 12 O 6.504357 4.740396 9.725845 2.869594 10.148500 13 Te 2.956623 4.500178 5.035779 4.338248 6.890125 14 Te 2.965603 4.285777 5.074258 5.926836 6.913320 15 H 4.337575 2.434208 8.058769 1.095688 8.999151 16 Te 6.742011 8.212498 5.073080 8.330607 2.882059 17 H 3.616595 2.479050 6.896871 1.092583 7.541586 18 Te 6.712233 8.068932 5.084572 9.136560 2.879893 19 H 5.163195 3.060910 8.289901 2.184507 8.181043 20 Cd 4.726376 5.373223 5.088541 6.628513 4.021004 21 H 5.659746 2.978311 9.248519 2.182105 9.505876 22 Cd 4.738245 5.555939 5.050431 5.431034 3.976781 23 H 8.184082 6.090079 11.263688 4.483424 11.147386 24 Te 6.628202 9.228682 5.064266 9.525850 7.596350 25 Te 6.669322 8.805819 5.066404 8.520691 5.907742 26 Te 6.652692 8.594358 5.054926 10.213338 5.865878 27 Te 6.625079 9.129325 5.055375 10.387461 7.576023 28 Cd 4.585179 6.167755 4.974037 5.629516 5.980175 29 Cd 4.518336 6.733067 4.964505 7.009457 7.598814 30 Cd 4.503110 6.617191 4.946927 7.884366 7.569907 31 Cd 4.560090 5.907311 4.961403 7.674829 5.954807 32 Cd 6.523301 8.203025 5.134157 7.898211 4.511844 33 Cd 6.504254 7.987741 5.146742 9.493478 4.496681 34 Te 5.939409 6.643095 6.480889 5.760701 6.154050 35 Te 5.936352 6.367516 6.506447 8.062333 6.171266 36 Cd 6.415414 9.010957 5.128320 9.808956 7.982668 37 Te 5.763201 7.698307 6.435063 8.418119 9.276472 6 7 8 9 10 6 C 0.000000 7 Cd 9.621397 0.000000 8 C 1.515309 10.257253 0.000000 9 Cd 10.455420 4.888005 11.633517 0.000000 10 O 2.396027 11.364744 1.388374 12.661560 0.000000 11 Te 4.415182 6.866741 5.596717 6.879426 6.251749 12 O 2.468214 10.057857 1.239841 11.850247 2.298823 13 Te 5.773811 4.747378 6.296197 6.934286 7.611283 14 Te 7.109205 6.954223 8.425070 4.812629 9.503817 15 H 2.186862 8.751196 2.779011 9.732889 4.093132 16 Te 8.694021 5.896510 9.274649 7.586764 9.750229 17 H 2.186425 7.571233 2.821290 8.942355 4.067847 18 Te 9.507070 7.615162 10.656828 5.904285 11.112544 19 H 1.097238 9.490176 2.134368 10.231443 2.581127 20 Cd 6.939876 7.744687 8.247568 6.076303 8.731489 21 H 1.098112 10.444636 2.128169 10.888343 2.662745 22 Cd 5.740140 6.043950 6.327873 7.708228 6.880256 23 H 3.265873 11.860452 1.966293 13.437297 0.985396 24 Te 10.938084 2.870046 11.502789 5.890823 12.765582 25 Te 9.512856 2.874523 9.759759 7.585904 10.739966 26 Te 11.134834 7.583336 12.500504 2.875346 13.357169 27 Te 11.737744 5.880392 12.853435 2.871940 14.034806 28 Cd 6.653637 3.965716 6.873918 7.626651 7.947422 29 Cd 8.506167 3.950172 9.108950 6.002219 10.444432 30 Cd 9.278468 5.982654 10.394591 3.954713 11.617994 31 Cd 8.548283 7.606157 9.982825 3.977164 10.834820 32 Cd 8.516027 4.499661 8.797349 7.979963 9.499922 33 Cd 10.089207 8.002321 11.442845 4.517121 12.065528 34 Te 6.139111 6.165200 6.096709 9.342878 6.745427 35 Te 8.445889 9.364020 9.916260 6.193039 10.429616 36 Cd 11.278502 4.499444 12.126942 4.506481 13.413281 37 Te 9.939814 6.139891 10.735180 6.149916 12.085213 11 12 13 14 15 11 Te 0.000000 12 O 6.243701 0.000000 13 Te 5.199984 5.925553 0.000000 14 Te 5.214966 8.725433 5.191369 0.000000 15 H 5.010382 2.776718 4.317091 6.106192 0.000000 16 Te 5.191575 9.579661 7.480222 8.986417 9.237950 17 H 3.751532 2.915936 3.640476 6.074274 1.761018 18 Te 5.150972 11.318501 8.940764 7.480759 10.076370 19 H 3.757508 3.190486 6.086041 7.217824 3.099776 20 Cd 2.877051 9.018364 7.383184 5.496223 7.558360 21 H 4.970369 3.121716 6.515841 7.198885 2.564591 22 Cd 2.880890 6.677172 5.502283 7.401171 6.371665 23 H 7.083843 2.395865 8.085364 10.343547 4.698089 24 Te 8.916376 11.096567 5.275197 7.500764 9.554348 25 Te 7.414136 9.397118 5.261674 8.970846 8.893486 26 Te 7.401364 12.967517 8.931687 5.284872 10.746313 27 Te 8.915078 12.889018 7.471354 5.308949 10.534085 28 Cd 5.422920 6.490195 2.861286 7.303396 5.958653 29 Cd 7.283726 8.699160 2.866687 5.465296 6.869567 30 Cd 7.267970 10.418118 5.447425 2.869646 7.886105 31 Cd 5.418847 10.518637 7.262091 2.858861 8.165974 32 Cd 5.988452 8.722420 6.050864 9.122773 8.573234 33 Cd 5.971907 12.094201 9.087088 6.059212 10.262961 34 Te 5.142113 5.937777 5.153580 8.888479 6.400682 35 Te 5.164505 10.733831 8.875084 5.145619 8.795486 36 Cd 9.061974 11.895711 6.043448 6.069245 9.796864 37 Te 8.826517 10.423571 5.118543 5.115717 8.119000 16 17 18 19 20 16 Te 0.000000 17 H 7.532215 0.000000 18 Te 4.698054 8.803268 0.000000 19 H 7.942956 2.540270 8.714913 0.000000 20 Cd 5.596294 6.540886 2.969658 6.216822 0.000000 21 H 9.555078 3.096450 9.947961 1.752332 7.220641 22 Cd 2.967961 4.653786 5.520584 5.034803 4.700670 23 H 10.257204 4.691671 11.914418 3.503913 9.621075 24 Te 8.745104 8.800012 10.106890 11.068963 9.924073 25 Te 5.412690 7.490974 8.767220 9.345754 8.894722 26 Te 8.733200 10.097182 5.398884 10.794927 5.585797 27 Te 10.080100 10.106743 8.748853 11.761480 8.535258 28 Cd 5.600042 4.584906 8.476202 6.624299 7.619659 29 Cd 8.768630 6.444948 9.810690 8.820511 8.760103 30 Cd 9.795162 7.769831 8.735653 9.472187 7.536670 31 Cd 8.475739 7.768425 5.580044 8.309043 4.139463 32 Cd 2.875991 6.886553 7.079950 8.048427 7.363737 33 Cd 7.076659 9.365634 2.872338 9.502430 3.458416 34 Te 4.565039 4.723643 8.234110 5.771933 7.456397 35 Te 8.286919 8.265818 4.566825 7.922152 2.865375 36 Cd 9.896826 9.348053 9.908608 11.444390 9.528618 37 Te 11.011451 8.181161 11.001745 10.360338 9.795757 21 22 23 24 25 21 H 0.000000 22 Cd 6.637756 0.000000 23 H 3.563200 7.438525 0.000000 24 Te 11.673061 8.525478 13.208525 0.000000 25 Te 10.508034 5.591282 11.033310 4.675864 0.000000 26 Te 11.349248 8.836764 14.239364 8.738781 10.078156 27 Te 12.096335 9.890100 14.768717 5.400558 8.732253 28 Cd 7.648799 4.154949 8.272238 5.485649 2.974277 29 Cd 9.132243 7.564328 10.922186 2.974465 5.464834 30 Cd 9.535618 8.734798 12.352555 5.594949 8.459673 31 Cd 8.622965 7.587674 11.750088 8.751121 9.792761 32 Cd 9.529569 3.462151 9.835934 7.054102 2.864824 33 Cd 10.328451 7.311124 12.958249 9.907482 9.911018 34 Te 7.221482 2.867483 6.965890 8.222762 4.535772 35 Te 8.403931 7.461062 11.391099 11.059780 11.076804 36 Cd 11.795858 9.511729 14.003781 2.870686 7.055686 37 Te 10.298758 9.802465 12.650938 4.548911 8.197595 26 27 28 29 30 26 Te 0.000000 27 Te 4.679726 0.000000 28 Cd 9.796139 8.764336 0.000000 29 Cd 8.459937 5.588646 4.519273 0.000000 30 Cd 5.441834 2.976390 7.497966 4.150540 0.000000 31 Cd 2.973516 5.474419 8.641221 7.480512 4.474850 32 Cd 9.883430 9.883257 3.488503 7.227334 9.426994 33 Cd 2.860547 7.062480 9.445379 9.440335 7.198791 34 Te 11.034392 11.040154 2.899223 7.332560 9.760583 35 Te 4.533804 8.224108 9.792904 9.772964 7.299311 36 Cd 7.056637 2.866863 7.233471 3.474992 3.482701 37 Te 8.184572 4.541686 7.307082 2.887737 2.894457 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.433562 0.000000 33 Cd 3.480428 8.906491 0.000000 34 Te 9.761026 2.995174 9.921525 0.000000 35 Te 2.904641 9.958628 2.991997 10.087525 0.000000 36 Cd 7.214395 8.885628 8.897296 9.904709 9.908354 37 Te 7.272190 9.875922 9.865391 10.003526 9.983899 36 37 36 Cd 0.000000 37 Te 2.981976 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.181753 -0.028561 2.331359 2 16 0 1.194108 0.937845 4.819281 3 52 0 -0.356432 -0.048405 -1.567248 4 6 0 2.753190 -0.043912 5.259620 5 48 0 1.441112 2.017656 -2.525845 6 6 0 3.816969 0.862289 5.889710 7 48 0 0.360727 -2.763547 -2.324849 8 6 0 5.025792 0.077219 6.357228 9 48 0 -3.178019 0.578360 -1.875940 10 8 0 6.028650 0.924289 6.809259 11 52 0 2.270581 2.228296 1.986309 12 8 0 5.154357 -1.155874 6.369804 13 52 0 1.125702 -2.830303 2.360016 14 52 0 -2.633031 0.708959 2.903948 15 1 0 2.428692 -0.826144 5.954850 16 52 0 4.285455 1.615598 -2.758934 17 1 0 3.128558 -0.544056 4.363688 18 52 0 0.900369 4.832015 -2.241656 19 1 0 4.153183 1.631261 5.182905 20 48 0 0.831911 4.355218 0.688676 21 1 0 3.410157 1.404508 6.753626 22 48 0 4.231228 1.149949 0.171769 23 1 0 6.812638 0.407690 7.108413 24 52 0 -1.330410 -5.014144 -1.766249 25 52 0 3.090752 -3.654599 -2.450839 26 52 0 -4.198325 3.235178 -1.466172 27 52 0 -5.238450 -1.322454 -1.251783 28 48 0 3.224722 -2.873842 0.416005 29 48 0 -1.046962 -4.192146 1.078293 30 48 0 -4.038825 -1.342467 1.472073 31 48 0 -3.042037 3.015008 1.264455 32 48 0 4.584787 -1.213005 -2.333813 33 48 0 -1.853868 4.873701 -1.427550 34 52 0 5.668739 -1.314794 0.456484 35 52 0 -1.647769 5.554109 1.478756 36 48 0 -3.810704 -3.794721 -0.990367 37 52 0 -3.794843 -4.184006 1.966047 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112494 0.0109540 0.0080783 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3420.2419063096 Hartrees. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13271 LenP2D= 33198. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44247541 A.U. after 19 cycles Convg = 0.3131D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13271 LenP2D= 33198. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000414338 -0.000475654 -0.001417410 2 16 -0.000174274 -0.000269502 0.000690956 3 52 0.000324892 0.000074842 0.001447060 4 6 -0.000416944 0.000624964 0.000135188 5 48 0.000281688 -0.000011547 -0.000212429 6 6 0.000723254 -0.000200606 -0.000383067 7 48 0.000009821 -0.000016213 0.000119836 8 6 -0.000601907 -0.000044364 -0.000185510 9 48 -0.000174043 -0.000191271 -0.000110852 10 8 0.000660733 0.000684110 -0.000048686 11 52 0.000462174 0.000332103 0.000535146 12 8 0.000041881 -0.000022208 0.000368160 13 52 -0.000080080 0.000233684 -0.000319083 14 52 -0.000195412 0.000491925 0.000915485 15 1 0.000041912 -0.000247443 -0.000197165 16 52 -0.000155943 -0.000804472 -0.000261211 17 1 0.000026710 -0.000063281 0.000028924 18 52 0.000091828 0.000923347 -0.000158081 19 1 -0.000340636 0.000086348 0.000080054 20 48 0.000124860 -0.000247437 0.000177761 21 1 -0.000208229 0.000088805 -0.000014507 22 48 0.000197777 0.000095854 0.000517628 23 1 -0.000070612 -0.000543343 -0.000227398 24 52 0.000643875 0.000575217 -0.000229904 25 52 -0.000466536 -0.000187417 0.000188564 26 52 -0.001059476 0.000346425 0.000583495 27 52 0.000926554 -0.000917338 -0.000155300 28 48 0.000568756 -0.000046386 0.000187989 29 48 -0.000437071 -0.000457572 0.000244552 30 48 -0.000330352 0.000331227 -0.000302202 31 48 0.000613400 -0.000285456 -0.000345383 32 48 -0.000060871 0.000231082 -0.000742978 33 48 0.000230348 -0.000629715 -0.000795524 34 52 0.000078866 0.000589866 -0.000138638 35 52 0.000061607 -0.000265337 0.000287562 36 48 -0.000851458 0.000148351 -0.000781849 37 52 -0.000072752 0.000068409 0.000518818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447060 RMS 0.000452133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000858726 RMS 0.000238120 Search for a local minimum. Step number 26 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 25 26 DE= -1.72D-04 DEPred=-1.46D-04 R= 1.18D+00 SS= 1.41D+00 RLast= 4.58D-01 DXNew= 4.0092D+00 1.3743D+00 Trust test= 1.18D+00 RLast= 4.58D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00080 0.00236 0.00294 0.00428 0.00748 Eigenvalues --- 0.01084 0.01261 0.01343 0.01376 0.01451 Eigenvalues --- 0.01501 0.01702 0.01911 0.02166 0.02364 Eigenvalues --- 0.02452 0.02620 0.02625 0.02728 0.02798 Eigenvalues --- 0.02890 0.03421 0.03495 0.03595 0.03740 Eigenvalues --- 0.04643 0.04768 0.04827 0.05139 0.05212 Eigenvalues --- 0.05341 0.05663 0.05750 0.05882 0.05983 Eigenvalues --- 0.06230 0.06447 0.06568 0.06610 0.06630 Eigenvalues --- 0.06799 0.06908 0.06976 0.07042 0.07174 Eigenvalues --- 0.07219 0.07283 0.07420 0.07495 0.07578 Eigenvalues --- 0.07619 0.07716 0.07755 0.07856 0.07968 Eigenvalues --- 0.08106 0.08169 0.08315 0.08337 0.08420 Eigenvalues --- 0.08462 0.08585 0.08880 0.09301 0.09354 Eigenvalues --- 0.09535 0.09830 0.09930 0.10326 0.10561 Eigenvalues --- 0.10808 0.11540 0.11818 0.12064 0.12256 Eigenvalues --- 0.12455 0.12638 0.12858 0.12926 0.13277 Eigenvalues --- 0.13856 0.15259 0.15956 0.16059 0.16093 Eigenvalues --- 0.16755 0.17280 0.18795 0.19310 0.20887 Eigenvalues --- 0.22076 0.22312 0.22783 0.25202 0.25652 Eigenvalues --- 0.26335 0.28367 0.30030 0.36374 0.37242 Eigenvalues --- 0.37266 0.37380 0.47611 0.54577 0.82949 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-5.33683941D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89887 -1.45565 -0.43849 0.62914 0.36612 Iteration 1 RMS(Cart)= 0.03312052 RMS(Int)= 0.00115704 Iteration 2 RMS(Cart)= 0.00154291 RMS(Int)= 0.00013467 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00013466 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013466 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.39435 -0.00029 -0.00994 -0.00083 -0.01077 5.38358 R2 7.43726 0.00072 -0.00891 0.04981 0.04106 7.47833 R3 5.84768 0.00027 0.00919 -0.00229 0.00673 5.85440 R4 5.58721 0.00002 0.00650 -0.00100 0.00520 5.59241 R5 5.60418 -0.00029 -0.00359 -0.00273 -0.00648 5.59770 R6 3.57976 0.00052 0.00082 0.00109 0.00190 3.58167 R7 5.48303 -0.00017 -0.00471 -0.00180 -0.00640 5.47663 R8 5.49656 -0.00035 -0.00827 -0.00321 -0.01129 5.48527 R9 5.49305 -0.00025 -0.00720 -0.00239 -0.00948 5.48358 R10 2.89680 0.00045 0.00241 0.00013 0.00253 2.89933 R11 2.07055 -0.00002 0.00081 -0.00004 0.00077 2.07132 R12 2.06468 -0.00002 0.00095 -0.00051 0.00044 2.06512 R13 5.44630 -0.00033 -0.00274 0.00011 -0.00257 5.44373 R14 5.44221 -0.00034 -0.00237 -0.00073 -0.00311 5.43910 R15 2.86352 0.00011 0.00018 -0.00008 0.00010 2.86362 R16 2.07348 -0.00030 -0.00045 -0.00007 -0.00052 2.07296 R17 2.07513 -0.00002 0.00101 -0.00029 0.00072 2.07585 R18 5.42360 -0.00023 -0.00145 -0.00016 -0.00158 5.42203 R19 5.43206 -0.00017 -0.00068 0.00027 -0.00029 5.43177 R20 2.62365 0.00062 0.00218 -0.00139 0.00079 2.62444 R21 2.34296 0.00001 0.00025 -0.00051 -0.00027 2.34269 R22 5.43362 -0.00039 -0.00198 -0.00065 -0.00256 5.43106 R23 5.42718 -0.00043 -0.00302 -0.00110 -0.00401 5.42317 R24 1.86213 -0.00037 -0.00025 -0.00011 -0.00036 1.86177 R25 5.43684 0.00031 0.00490 -0.00033 0.00460 5.44144 R26 5.44409 0.00009 0.00378 -0.00328 0.00051 5.44460 R27 5.40705 0.00049 0.00227 0.00171 0.00390 5.41095 R28 5.41725 0.00047 0.00382 0.00191 0.00570 5.42296 R29 5.42284 -0.00014 -0.00264 -0.00159 -0.00433 5.41852 R30 5.40246 0.00044 0.00529 -0.00002 0.00510 5.40757 R31 5.60863 -0.00059 -0.00655 -0.00376 -0.01027 5.59836 R32 5.43483 0.00041 0.00699 0.00157 0.00848 5.44331 R33 5.61184 -0.00040 -0.00166 -0.00300 -0.00470 5.60714 R34 5.42793 0.00070 0.01220 0.00262 0.01483 5.44276 R35 5.41477 0.00026 0.00198 0.00267 0.00468 5.41945 R36 5.41876 0.00036 0.00350 0.00279 0.00640 5.42516 R37 5.62092 -0.00029 0.00204 -0.00307 -0.00108 5.61985 R38 5.42481 0.00067 0.00878 0.00319 0.01196 5.43677 R39 5.62057 -0.00015 -0.00104 -0.00162 -0.00267 5.61790 R40 5.41373 0.00038 0.00562 0.00135 0.00689 5.42063 R41 5.61913 -0.00007 -0.00116 -0.00198 -0.00329 5.61585 R42 5.40565 0.00083 0.01532 0.00268 0.01801 5.42366 R43 5.62456 -0.00031 -0.00170 -0.00271 -0.00443 5.62013 R44 5.41759 0.00086 0.01472 0.00340 0.01811 5.43570 R45 5.47874 0.00017 0.00219 0.00065 0.00290 5.48164 R46 5.45703 0.00004 0.00206 -0.00013 0.00193 5.45896 R47 5.46973 0.00001 -0.00308 0.00232 -0.00066 5.46907 R48 5.48898 0.00002 -0.00221 0.00303 0.00086 5.48984 A1 2.72276 0.00021 0.00290 -0.00266 0.00035 2.72311 A2 1.17112 0.00038 0.00352 0.00243 0.00582 1.17694 A3 1.77128 -0.00021 -0.00083 0.00540 0.00533 1.77660 A4 1.65503 0.00000 -0.00354 0.00332 -0.00039 1.65464 A5 1.55632 -0.00017 0.00075 -0.00488 -0.00407 1.55225 A6 1.61930 0.00009 0.00421 -0.00387 0.00024 1.61953 A7 1.63356 -0.00006 -0.00338 -0.00326 -0.00671 1.62685 A8 2.06768 -0.00006 -0.00174 -0.00185 -0.00290 2.06478 A9 2.07242 0.00013 0.00214 0.00156 0.00397 2.07638 A10 2.13746 -0.00005 -0.00222 0.00165 0.00007 2.13753 A11 1.89549 0.00075 0.00255 0.00443 0.00699 1.90248 A12 1.81210 -0.00005 -0.00656 -0.00081 -0.00736 1.80474 A13 1.80185 -0.00013 -0.00582 -0.00081 -0.00657 1.79528 A14 1.80992 -0.00016 -0.01178 0.00037 -0.01124 1.79868 A15 2.01074 0.00007 0.00414 0.00050 0.00438 2.01512 A16 1.99626 0.00007 0.00725 0.00024 0.00727 2.00352 A17 1.99648 0.00012 0.00708 0.00021 0.00703 2.00351 A18 1.93940 0.00017 -0.00018 0.00177 0.00162 1.94102 A19 1.84808 -0.00010 -0.00121 -0.00269 -0.00391 1.84417 A20 1.90645 -0.00006 0.00127 0.00176 0.00308 1.90953 A21 1.94631 -0.00017 -0.00045 -0.00452 -0.00496 1.94135 A22 1.94900 0.00000 -0.00026 0.00175 0.00154 1.95054 A23 1.87052 0.00015 0.00071 0.00178 0.00247 1.87299 A24 2.13981 0.00002 0.00254 -0.00024 0.00240 2.14221 A25 2.14950 0.00004 0.00298 -0.00019 0.00284 2.15233 A26 1.90670 -0.00009 0.00031 -0.00137 -0.00117 1.90552 A27 1.95426 0.00002 0.00060 -0.00150 -0.00087 1.95339 A28 1.94138 -0.00014 -0.00246 0.00142 -0.00103 1.94036 A29 1.93712 -0.00005 -0.00044 -0.00148 -0.00192 1.93521 A30 1.89378 0.00009 -0.00001 0.00199 0.00201 1.89578 A31 1.88454 -0.00004 0.00029 -0.00094 -0.00065 1.88390 A32 1.84861 0.00013 0.00211 0.00064 0.00272 1.85133 A33 2.13651 -0.00002 0.00226 -0.00044 0.00188 2.13839 A34 2.13524 0.00001 0.00207 -0.00038 0.00176 2.13700 A35 1.90188 -0.00007 -0.00035 -0.00155 -0.00197 1.89991 A36 1.93969 -0.00002 -0.00014 -0.00043 -0.00055 1.93914 A37 2.21570 -0.00029 -0.00175 0.00081 -0.00092 2.21478 A38 2.12774 0.00031 0.00184 -0.00038 0.00148 2.12922 A39 2.12768 0.00012 0.00645 -0.00168 0.00471 2.13239 A40 2.13012 0.00007 0.00580 -0.00131 0.00439 2.13451 A41 1.90287 -0.00022 0.00268 -0.00143 0.00127 1.90414 A42 1.93229 0.00044 0.00365 -0.00122 0.00243 1.93472 A43 1.82545 0.00000 0.00078 0.00152 0.00210 1.82755 A44 1.83034 0.00012 0.00254 0.00320 0.00557 1.83590 A45 1.91023 0.00024 0.00761 -0.00313 0.00450 1.91473 A46 1.81527 -0.00013 -0.00406 0.00148 -0.00269 1.81258 A47 1.77610 -0.00012 -0.00123 0.00007 -0.00133 1.77478 A48 1.81830 0.00026 0.00697 -0.00303 0.00415 1.82246 A49 1.76282 0.00012 0.00911 0.00035 0.00920 1.77202 A50 1.79842 0.00000 0.00494 0.00040 0.00517 1.80360 A51 1.79302 0.00041 0.01697 -0.00496 0.01211 1.80513 A52 1.49472 0.00027 0.00158 0.00108 0.00274 1.49746 A53 1.80079 0.00016 0.00192 0.00127 0.00323 1.80402 A54 1.26781 -0.00031 -0.00407 -0.00030 -0.00429 1.26352 A55 1.51557 0.00014 0.00004 0.00136 0.00138 1.51695 A56 1.79486 0.00021 0.00246 0.00089 0.00333 1.79819 A57 1.26668 -0.00021 -0.00150 -0.00051 -0.00194 1.26474 A58 2.15582 -0.00024 -0.00787 0.00227 -0.00559 2.15023 A59 2.23660 0.00026 0.00316 -0.00235 0.00091 2.23751 A60 1.79759 0.00000 0.00137 0.00112 0.00232 1.79991 A61 2.18420 -0.00034 -0.00814 0.00295 -0.00537 2.17883 A62 2.21477 0.00016 0.00123 -0.00269 -0.00135 2.21342 A63 1.79645 0.00021 0.00308 0.00192 0.00505 1.80150 A64 1.48396 0.00037 0.00302 0.00225 0.00530 1.48926 A65 1.80144 0.00024 0.00287 0.00090 0.00374 1.80518 A66 1.27288 -0.00032 -0.00213 -0.00081 -0.00281 1.27007 A67 1.48987 0.00024 -0.00022 0.00162 0.00153 1.49140 A68 1.80217 0.00015 0.00242 0.00145 0.00391 1.80608 A69 1.28013 -0.00017 -0.00437 -0.00001 -0.00433 1.27580 A70 1.49519 0.00017 -0.00493 0.00236 -0.00255 1.49265 A71 1.81354 0.00015 0.00062 0.00210 0.00267 1.81620 A72 1.27794 -0.00024 -0.00346 -0.00041 -0.00399 1.27395 A73 1.48487 0.00037 -0.00160 0.00292 0.00142 1.48629 A74 1.80625 0.00018 0.00115 0.00158 0.00271 1.80896 A75 1.27660 -0.00040 -0.00465 -0.00056 -0.00533 1.27127 A76 2.24699 -0.00025 -0.00459 0.00256 -0.00226 2.24473 A77 2.21523 0.00036 0.00547 -0.00203 0.00359 2.21881 A78 1.76460 -0.00005 0.00047 0.00140 0.00198 1.76657 A79 2.25375 -0.00037 -0.00812 0.00188 -0.00634 2.24741 A80 2.19248 0.00051 0.00680 -0.00141 0.00558 2.19806 A81 1.77633 -0.00011 -0.00030 0.00116 0.00074 1.77708 A82 2.27743 -0.00053 -0.01556 0.00373 -0.01198 2.26545 A83 2.18383 0.00053 0.00547 -0.00245 0.00311 2.18694 A84 1.76885 -0.00001 0.00442 0.00063 0.00520 1.77404 A85 2.26789 -0.00042 -0.01367 0.00433 -0.00941 2.25848 A86 2.20699 0.00042 0.00633 -0.00354 0.00282 2.20980 A87 1.76164 0.00000 0.00359 0.00079 0.00447 1.76611 A88 2.46212 -0.00041 -0.00669 -0.00215 -0.00897 2.45315 A89 2.45553 -0.00053 -0.00574 -0.00318 -0.00902 2.44651 A90 1.60904 -0.00033 -0.00154 -0.00329 -0.00479 1.60425 A91 1.60011 -0.00020 0.00331 -0.00123 0.00212 1.60223 A92 2.45272 -0.00057 -0.00632 -0.00274 -0.00918 2.44354 A93 1.60131 -0.00033 0.00149 -0.00202 -0.00046 1.60086 D1 -1.69762 -0.00028 -0.04353 -0.00986 -0.05326 -1.75088 D2 -1.53926 -0.00022 -0.02420 -0.00703 -0.03138 -1.57064 D3 0.48959 -0.00020 -0.02564 -0.01100 -0.03633 0.45327 D4 2.66313 -0.00031 -0.02783 -0.00695 -0.03507 2.62805 D5 0.13834 0.00001 0.01753 0.00158 0.01895 0.15729 D6 2.24254 0.00001 0.01684 0.00145 0.01803 2.26056 D7 -1.95317 0.00002 0.01732 0.00150 0.01861 -1.93456 D8 -0.00746 -0.00007 -0.00045 -0.00119 -0.00159 -0.00905 D9 2.09674 -0.00007 -0.00114 -0.00132 -0.00251 2.09423 D10 -2.09897 -0.00006 -0.00066 -0.00126 -0.00193 -2.10090 D11 -2.07503 0.00000 0.00045 0.00094 0.00150 -2.07354 D12 0.02917 0.00000 -0.00024 0.00081 0.00057 0.02974 D13 2.11664 0.00001 0.00023 0.00086 0.00115 2.11780 D14 2.06506 0.00005 0.00195 0.00001 0.00205 2.06711 D15 -2.11393 0.00005 0.00126 -0.00012 0.00113 -2.11280 D16 -0.02645 0.00006 0.00174 -0.00007 0.00171 -0.02474 D17 -2.05906 0.00016 0.01193 0.00170 0.01396 -2.04510 D18 2.21427 -0.00016 0.00212 0.00324 0.00574 2.22001 D19 1.01835 0.00017 0.00513 0.00018 0.00522 1.02357 D20 -0.99151 -0.00015 -0.00468 0.00171 -0.00300 -0.99451 D21 2.63647 0.00018 0.01037 -0.00689 0.00326 2.63973 D22 0.62661 -0.00014 0.00056 -0.00535 -0.00496 0.62165 D23 -0.61609 0.00033 0.00845 0.00653 0.01507 -0.60103 D24 -2.62595 0.00001 -0.00136 0.00807 0.00685 -2.61911 D25 -1.87956 -0.00012 -0.00435 0.00025 -0.00458 -1.88414 D26 2.51778 -0.00032 -0.01071 0.00303 -0.00780 2.50998 D27 0.92336 0.00007 0.00226 -0.00206 -0.00004 0.92332 D28 -0.96248 -0.00014 -0.00409 0.00072 -0.00325 -0.96574 D29 -0.65728 0.00021 -0.00090 0.00569 0.00462 -0.65265 D30 -2.54312 0.00001 -0.00725 0.00847 0.00141 -2.54171 D31 2.59966 0.00005 0.00027 -0.00824 -0.00787 2.59179 D32 0.71382 -0.00015 -0.00608 -0.00546 -0.01109 0.70273 D33 -2.59295 0.00044 0.01138 -0.00525 0.00620 -2.58675 D34 1.84032 -0.00002 -0.01059 -0.00020 -0.01091 1.82942 D35 0.94122 0.00024 0.01069 -0.00242 0.00840 0.94961 D36 -0.90870 -0.00022 -0.01128 0.00263 -0.00871 -0.91741 D37 2.52994 0.00002 0.00992 -0.00968 0.00030 2.53024 D38 0.68002 -0.00044 -0.01205 -0.00463 -0.01681 0.66322 D39 -0.72730 0.00018 0.00845 0.00408 0.01244 -0.71486 D40 -2.57722 -0.00029 -0.01351 0.00913 -0.00466 -2.58188 D41 2.46537 -0.00002 -0.01501 -0.03597 -0.05100 2.41437 D42 -1.70167 -0.00019 -0.01638 -0.04213 -0.05853 -1.76021 D43 0.30743 -0.00009 -0.01565 -0.04061 -0.05622 0.25121 D44 1.34531 -0.00008 0.00739 -0.00201 0.00536 1.35068 D45 -1.31243 0.00002 -0.00812 0.00308 -0.00514 -1.31757 D46 -0.61150 0.00008 0.01644 -0.00077 0.01570 -0.59579 D47 3.01394 0.00018 0.00093 0.00431 0.00520 3.01915 D48 -2.97803 -0.00026 -0.00717 -0.00194 -0.00908 -2.98711 D49 0.64741 -0.00016 -0.02269 0.00315 -0.01959 0.62782 D50 1.28583 -0.00014 0.00415 -0.00372 0.00050 1.28633 D51 -1.31587 0.00006 -0.00494 0.00214 -0.00278 -1.31865 D52 -3.03453 -0.00025 -0.00535 -0.00496 -0.01031 -3.04484 D53 0.64695 -0.00005 -0.01443 0.00091 -0.01359 0.63336 D54 -0.66810 0.00007 0.01833 -0.00378 0.01458 -0.65352 D55 3.01339 0.00027 0.00925 0.00208 0.01130 3.02469 D56 1.29765 0.00001 0.01672 -0.00443 0.01233 1.30998 D57 -1.27568 0.00014 -0.01623 0.00544 -0.01080 -1.28648 D58 -0.66349 0.00013 0.02818 -0.00380 0.02447 -0.63902 D59 3.04637 0.00026 -0.00477 0.00608 0.00134 3.04771 D60 -3.03644 -0.00019 0.00613 -0.00508 0.00105 -3.03539 D61 0.67342 -0.00005 -0.02682 0.00479 -0.02208 0.65134 D62 3.05687 -0.00008 0.00684 -0.01484 -0.00799 3.04888 D63 -1.10407 -0.00005 0.00557 -0.01232 -0.00675 -1.11082 D64 0.94946 -0.00001 0.00633 -0.01157 -0.00523 0.94423 D65 0.99938 0.00004 0.00874 -0.00970 -0.00095 0.99842 D66 3.12163 0.00007 0.00747 -0.00718 0.00028 3.12191 D67 -1.10803 0.00011 0.00823 -0.00643 0.00180 -1.10623 D68 -1.09287 -0.00004 0.00833 -0.01008 -0.00176 -1.09463 D69 1.02938 -0.00001 0.00705 -0.00756 -0.00052 1.02886 D70 3.08291 0.00003 0.00781 -0.00681 0.00100 3.08391 D71 -1.06318 0.00011 -0.01010 0.00129 -0.00875 -1.07194 D72 0.17642 -0.00017 -0.01420 0.00107 -0.01298 0.16344 D73 1.65322 0.00004 0.00419 -0.00294 0.00130 1.65452 D74 2.89282 -0.00023 0.00009 -0.00315 -0.00292 2.88990 D75 1.03823 -0.00001 0.01012 -0.00100 0.00915 1.04738 D76 -0.20663 0.00020 0.01203 -0.00071 0.01125 -0.19538 D77 -1.67532 0.00006 -0.00411 0.00327 -0.00084 -1.67616 D78 -2.92018 0.00027 -0.00220 0.00356 0.00126 -2.91892 D79 3.04387 -0.00007 0.00446 -0.03039 -0.02593 3.01794 D80 -0.10899 0.00004 0.00679 -0.03093 -0.02414 -0.13313 D81 0.89447 0.00002 0.00713 -0.03259 -0.02546 0.86902 D82 -2.25838 0.00013 0.00945 -0.03313 -0.02367 -2.28205 D83 -1.10169 -0.00015 0.00454 -0.03386 -0.02933 -1.13102 D84 2.02865 -0.00004 0.00686 -0.03440 -0.02754 2.00111 D85 -1.02431 0.00009 -0.00617 0.00205 -0.00423 -1.02854 D86 0.21749 -0.00017 -0.00798 0.00168 -0.00632 0.21117 D87 1.64013 -0.00006 0.00241 -0.00285 -0.00048 1.63964 D88 2.88193 -0.00033 0.00060 -0.00323 -0.00257 2.87936 D89 1.01860 -0.00003 0.00555 -0.00123 0.00435 1.02294 D90 -0.23226 0.00011 0.01054 -0.00143 0.00907 -0.22319 D91 -1.64626 0.00014 -0.00310 0.00369 0.00056 -1.64570 D92 -2.89712 0.00027 0.00189 0.00349 0.00528 -2.89184 D93 -3.13785 -0.00030 -0.01920 0.00318 -0.01603 3.12930 D94 0.01435 -0.00040 -0.02139 0.00368 -0.01770 -0.00336 D95 -1.00886 0.00005 -0.01684 0.00249 -0.01429 -1.02315 D96 0.23935 -0.00017 -0.02197 0.00239 -0.01963 0.21972 D97 1.62920 0.00000 0.01297 -0.00621 0.00692 1.63612 D98 2.87741 -0.00022 0.00784 -0.00631 0.00158 2.87899 D99 1.01672 -0.00015 0.01716 -0.00361 0.01339 1.03011 D100 -0.22838 0.00019 0.02265 -0.00358 0.01902 -0.20936 D101 -1.62049 -0.00012 -0.01293 0.00523 -0.00796 -1.62845 D102 -2.86560 0.00022 -0.00744 0.00526 -0.00233 -2.86793 D103 -1.69953 -0.00021 0.00288 -0.00560 -0.00272 -1.70224 D104 0.91289 -0.00017 -0.00595 -0.00247 -0.00845 0.90443 D105 0.25368 0.00003 0.00919 -0.00253 0.00660 0.26028 D106 2.86609 0.00007 0.00036 0.00060 0.00086 2.86695 D107 1.68381 0.00016 -0.00506 0.00494 -0.00009 1.68372 D108 -0.94356 0.00002 0.00473 -0.00163 0.00318 -0.94037 D109 -0.26618 0.00000 -0.01023 0.00298 -0.00718 -0.27336 D110 -2.89355 -0.00014 -0.00044 -0.00359 -0.00390 -2.89745 D111 -1.66814 -0.00003 0.00039 -0.00469 -0.00429 -1.67243 D112 1.05036 0.00018 0.00584 0.00254 0.00829 1.05865 D113 0.18620 -0.00012 -0.00002 -0.00512 -0.00526 0.18094 D114 2.90469 0.00010 0.00543 0.00211 0.00733 2.91202 D115 1.69426 0.00002 -0.00541 0.00638 0.00099 1.69526 D116 -1.01154 -0.00006 0.00014 0.00049 0.00078 -1.01076 D117 -0.18924 0.00012 -0.00269 0.00568 0.00308 -0.18616 D118 -2.89504 0.00004 0.00286 -0.00021 0.00286 -2.89218 D119 -1.68303 -0.00012 0.00452 -0.00527 -0.00052 -1.68355 D120 1.04782 -0.00014 -0.01476 0.00188 -0.01264 1.03518 D121 0.17117 0.00002 0.01729 -0.00607 0.01111 0.18228 D122 2.90201 0.00001 -0.00199 0.00108 -0.00101 2.90100 D123 1.65836 0.00023 0.00143 0.00431 0.00567 1.66403 D124 -1.09628 0.00023 0.01535 -0.00215 0.01308 -1.08320 D125 -0.16841 -0.00001 -0.01487 0.00530 -0.00945 -0.17786 D126 -2.92304 -0.00002 -0.00094 -0.00116 -0.00204 -2.92509 D127 -0.45864 -0.00007 0.00578 -0.00238 0.00339 -0.45525 D128 2.26753 0.00008 -0.00174 0.00166 -0.00014 2.26739 D129 -2.29595 -0.00019 0.00362 -0.00341 0.00020 -2.29574 D130 0.43022 -0.00005 -0.00390 0.00063 -0.00333 0.42690 D131 0.37272 0.00009 0.01034 -0.00424 0.00604 0.37876 D132 1.78791 0.00024 0.01013 -0.00360 0.00664 1.79455 D133 0.47215 0.00005 -0.00423 0.00183 -0.00239 0.46976 D134 -2.24979 -0.00007 0.00146 0.00038 0.00190 -2.24789 D135 2.29624 0.00026 -0.00142 0.00238 0.00093 2.29717 D136 -0.42571 0.00014 0.00427 0.00093 0.00522 -0.42049 D137 -0.35507 -0.00006 -0.00512 0.00127 -0.00381 -0.35887 D138 -1.79463 -0.00008 -0.00387 0.00025 -0.00361 -1.79824 D139 -1.05015 0.00024 0.00681 -0.00391 0.00289 -1.04726 D140 1.64481 0.00020 -0.00307 -0.00075 -0.00386 1.64096 D141 1.06585 -0.00016 -0.00769 0.00566 -0.00194 1.06391 D142 -1.65038 -0.00014 0.00316 -0.00035 0.00294 -1.64744 D143 -0.50224 -0.00012 0.00266 -0.00437 -0.00183 -0.50408 D144 2.28122 0.00009 -0.00003 -0.00011 -0.00022 2.28100 D145 -2.34308 -0.00030 0.00030 -0.00470 -0.00446 -2.34755 D146 0.44038 -0.00009 -0.00239 -0.00043 -0.00285 0.43753 D147 0.36977 0.00007 0.00285 -0.00331 -0.00048 0.36929 D148 1.77451 0.00029 0.00447 -0.00141 0.00314 1.77765 D149 0.50433 0.00013 0.00203 0.00363 0.00578 0.51010 D150 -2.29619 -0.00014 -0.00363 -0.00143 -0.00495 -2.30114 D151 2.34271 0.00024 0.00538 0.00463 0.01012 2.35282 D152 -0.45781 -0.00003 -0.00028 -0.00043 -0.00061 -0.45841 D153 -0.34482 -0.00006 -0.00871 0.00436 -0.00434 -0.34916 D154 -1.75780 -0.00022 -0.00631 0.00309 -0.00341 -1.76121 D155 -0.51362 -0.00014 0.00847 -0.00362 0.00502 -0.50860 D156 2.31367 -0.00003 -0.00096 0.00063 -0.00049 2.31318 D157 -2.36260 -0.00028 0.00558 -0.00512 0.00066 -2.36194 D158 0.46468 -0.00017 -0.00385 -0.00086 -0.00484 0.45984 D159 0.33845 0.00006 0.01029 -0.00210 0.00822 0.34667 D160 1.75267 0.00012 0.00365 -0.00038 0.00332 1.75599 D161 0.51237 0.00010 -0.01250 0.00467 -0.00803 0.50434 D162 -2.28964 -0.00002 0.00173 -0.00048 0.00137 -2.28826 D163 2.35735 0.00023 -0.00995 0.00545 -0.00471 2.35264 D164 -0.44466 0.00011 0.00428 0.00030 0.00470 -0.43996 D165 -0.36438 -0.00008 -0.01014 0.00427 -0.00583 -0.37022 D166 -1.76952 -0.00030 -0.00660 0.00181 -0.00485 -1.77437 D167 -1.13621 -0.00010 -0.00261 -0.00687 -0.00944 -1.14565 D168 1.67294 0.00000 0.00039 -0.00071 -0.00052 1.67243 D169 1.13369 -0.00032 -0.00495 0.00471 -0.00029 1.13340 D170 -1.66684 -0.00028 0.00150 -0.00023 0.00142 -1.66541 D171 -1.15755 0.00049 0.01796 -0.00595 0.01177 -1.14579 D172 1.66912 0.00033 -0.00147 0.00040 -0.00106 1.66806 D173 1.16065 -0.00023 -0.01307 0.00679 -0.00609 1.15457 D174 -1.68181 -0.00012 0.00146 0.00083 0.00226 -1.67955 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.221889 0.001800 NO RMS Displacement 0.033721 0.001200 NO Predicted change in Energy=-2.600789D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.964104 -0.206899 -1.340235 2 16 0 -4.659666 -0.576157 -4.148619 3 52 0 -3.774266 0.015999 2.427429 4 6 0 -4.613830 1.120193 -4.992774 5 48 0 -0.884024 -0.048993 2.224166 6 6 0 -3.543184 1.165112 -6.090794 7 48 0 -4.906299 2.537356 3.314450 8 6 0 -3.578814 2.468650 -6.862702 9 48 0 -4.962821 -2.341860 3.630833 10 8 0 -2.507773 2.558433 -7.742224 11 52 0 -1.992805 -0.288671 -2.213392 12 8 0 -4.429965 3.365251 -6.770475 13 52 0 -6.319199 2.421212 -1.219205 14 52 0 -6.403448 -2.759696 -0.908955 15 1 0 -5.616389 1.270516 -5.409558 16 52 0 0.674197 2.241876 1.435309 17 1 0 -4.454840 1.896243 -4.239972 18 52 0 0.608043 -2.445728 1.664068 19 1 0 -2.538525 1.034475 -5.670177 20 48 0 -0.903500 -2.599338 -0.884608 21 1 0 -3.682205 0.343880 -6.806991 22 48 0 -0.818530 2.104355 -1.119963 23 1 0 -2.540765 3.402053 -8.250015 24 52 0 -7.706502 2.869442 3.844506 25 52 0 -3.796947 5.077829 2.554623 26 52 0 -3.920085 -4.981636 3.179031 27 52 0 -7.770456 -2.525300 4.195984 28 48 0 -4.293900 4.192384 -0.239468 29 48 0 -8.091099 2.059563 1.008976 30 48 0 -8.130355 -2.081665 1.277320 31 48 0 -4.425677 -4.436310 0.301800 32 48 0 -1.248908 4.386358 1.433243 33 48 0 -1.367295 -4.522144 1.950431 34 52 0 -1.744828 4.797073 -1.484852 35 52 0 -1.912182 -5.283946 -0.882870 36 48 0 -8.708619 0.172627 3.856890 37 52 0 -10.121435 0.018462 1.246792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.848869 0.000000 3 Te 3.957359 6.661756 0.000000 4 C 3.901910 1.895337 7.548743 0.000000 5 Cd 5.420051 7.426020 2.898110 8.207477 0.000000 6 C 5.144827 2.837357 8.598488 1.534259 8.813839 7 Cd 5.403737 8.090253 2.902679 8.432310 4.904754 8 C 6.290885 4.219637 9.610423 2.527098 9.806712 9 Cd 5.410137 7.983075 2.901783 9.299151 4.885953 10 O 7.393652 5.231663 10.558874 3.750132 10.429007 11 Te 3.098017 3.307553 4.980326 4.071810 4.580258 12 O 6.521738 4.739365 9.810650 2.869549 10.253503 13 Te 2.959375 4.507742 5.055657 4.340594 6.892014 14 Te 2.962175 4.278322 5.074301 5.910486 6.901333 15 H 4.378084 2.432177 8.147735 1.096097 9.078003 16 Te 6.744671 8.220199 5.072243 8.398908 2.880699 17 H 3.618153 2.482552 6.960800 1.092814 7.636738 18 Te 6.714687 8.064204 5.084039 9.181356 2.878248 19 H 5.115940 3.067330 8.254427 2.184746 8.138301 20 Cd 4.734962 5.371761 5.104006 6.669220 4.021084 21 H 5.641990 2.978060 9.240698 2.182195 9.462874 22 Cd 4.751443 5.577834 5.067701 5.511038 3.977990 23 H 8.163465 6.094042 11.269192 4.484875 11.151815 24 Te 6.623154 9.222008 5.060902 9.524811 7.595326 25 Te 6.667873 8.811657 5.063479 8.561156 5.905813 26 Te 6.656715 8.581940 5.055940 10.222133 5.870298 27 Te 6.625731 9.116390 5.055247 10.377243 7.579123 28 Cd 4.584164 6.176911 4.982424 5.668741 5.973779 29 Cd 4.520370 6.732202 4.982290 6.999630 7.606881 30 Cd 4.515693 6.614609 4.969754 7.869684 7.585353 31 Cd 4.568817 5.895910 4.976514 7.677411 5.957126 32 Cd 6.526322 8.210786 5.144499 7.955138 4.520071 33 Cd 6.510519 7.975521 5.159048 9.517565 4.507501 34 Te 5.951840 6.668099 6.502556 5.835764 6.162967 35 Te 5.941364 6.354295 6.520341 8.074850 6.173776 36 Cd 6.416817 9.002382 5.139624 9.797027 7.996199 37 Te 5.774214 7.700321 6.456041 8.395219 9.289218 6 7 8 9 10 6 C 0.000000 7 Cd 9.602070 0.000000 8 C 1.515362 10.263593 0.000000 9 Cd 10.431887 4.889789 11.626296 0.000000 10 O 2.395963 11.313859 1.388794 12.624840 0.000000 11 Te 4.421698 6.857981 5.633323 6.869610 6.240127 12 O 2.467581 10.130055 1.239700 11.876121 2.300016 13 Te 5.745992 4.750137 6.273836 6.931774 7.556162 14 Te 7.101879 6.938109 8.411971 4.781178 9.494859 15 H 2.184805 8.844061 2.774683 9.757309 4.094332 16 Te 8.694134 5.895796 9.327192 7.589923 9.718656 17 H 2.188884 7.595007 2.823789 8.953722 4.061445 18 Te 9.508351 7.613333 10.695171 5.908763 11.100823 19 H 1.096961 9.412147 2.135691 10.187524 2.572309 20 Cd 6.945746 7.748555 8.281269 6.077301 8.729444 21 H 1.098493 10.428486 2.128014 10.853633 2.675481 22 Cd 5.745875 6.046599 6.382078 7.714535 6.849385 23 H 3.266647 11.835552 1.968102 13.416909 0.985207 24 Te 10.906336 2.869212 11.482280 5.893311 12.703379 25 Te 9.492997 2.874370 9.774528 7.587442 10.678689 26 Te 11.128982 7.584602 12.508382 2.873993 13.346201 27 Te 11.717797 5.883110 12.837598 2.869819 14.002178 28 Cd 6.630684 3.967932 6.881121 7.623847 7.883616 29 Cd 8.478816 3.960612 9.082477 6.002732 10.392589 30 Cd 9.266759 5.989973 10.376987 3.954743 11.597247 31 Cd 8.545173 7.611771 9.986277 3.969597 10.831025 32 Cd 8.500074 4.509352 8.827727 7.993214 9.440087 33 Cd 10.086658 8.013840 11.464437 4.528266 12.057480 34 Te 6.135139 6.175316 6.140547 9.353614 6.689417 35 Te 8.448254 9.367763 9.931707 6.191589 10.435918 36 Cd 11.252696 4.510413 12.103565 4.517162 13.367199 37 Te 9.921107 6.149608 10.703887 6.153542 12.050797 11 12 13 14 15 11 Te 0.000000 12 O 6.329131 0.000000 13 Te 5.200919 5.939445 0.000000 14 Te 5.221235 8.704425 5.190872 0.000000 15 H 5.077096 2.765431 4.401943 6.092413 0.000000 16 Te 5.179728 9.728789 7.482393 8.977993 9.347043 17 H 3.865553 2.926097 3.588378 6.047356 1.763140 18 Te 5.143151 11.414487 8.943548 7.475294 10.128682 19 H 3.741375 3.196985 6.002307 7.211283 3.097884 20 Cd 2.879485 9.091518 7.392407 5.502339 7.593567 21 H 4.935114 3.112742 6.518620 7.198901 2.559794 22 Cd 2.881160 6.823533 5.510681 7.409104 6.489635 23 H 7.096656 2.399890 8.041822 10.333375 4.697990 24 Te 8.906074 11.120222 5.269411 7.482014 9.620959 25 Te 7.401906 9.502162 5.259387 8.956395 9.013001 26 Te 7.403820 12.997044 8.938813 5.274063 10.757821 27 Te 8.914250 12.888781 7.476523 5.289995 10.550576 28 Cd 5.410293 6.584581 2.863350 7.295877 6.084087 29 Cd 7.286086 8.696469 2.869706 5.454529 6.924187 30 Cd 7.284876 10.398499 5.457914 2.867356 7.891228 31 Cd 5.426598 10.530025 7.274921 2.861562 8.161205 32 Cd 5.975552 8.857921 6.050217 9.117086 8.695245 33 Cd 5.970844 12.150931 9.098249 6.053523 10.284899 34 Te 5.143643 6.099007 5.161411 8.896019 6.544380 35 Te 5.170063 10.761585 8.882813 5.152086 8.784818 36 Cd 9.064396 11.892881 6.044188 6.051909 9.830275 37 Te 8.839786 10.386067 5.129458 5.117502 8.134499 16 17 18 19 20 16 Te 0.000000 17 H 7.657369 0.000000 18 Te 4.693648 8.907479 0.000000 19 H 7.890965 2.541731 8.706541 0.000000 20 Cd 5.595399 6.639333 2.967172 6.227325 0.000000 21 H 9.513997 3.097804 9.896817 1.754216 7.173448 22 Cd 2.962526 4.795885 5.521702 4.980710 4.710344 23 H 10.270711 4.691651 11.933171 3.501570 9.640879 24 Te 8.742665 8.768079 10.106285 10.981998 9.927382 25 Te 5.411712 7.531390 8.763614 9.250928 8.896024 26 Te 8.736539 10.130785 5.406467 10.789383 5.593594 27 Te 10.082631 10.085073 8.753066 11.721187 8.542422 28 Cd 5.593867 4.615430 8.468591 6.522755 7.618301 29 Cd 8.777552 6.387528 9.818445 8.746026 8.772263 30 Cd 9.810102 7.731344 8.754525 9.447042 7.561042 31 Cd 8.478899 7.792931 5.581804 8.315969 4.145813 32 Cd 2.880476 6.975961 7.083710 7.959698 7.368289 33 Cd 7.084138 9.436616 2.880185 9.503760 3.456839 34 Te 4.572533 4.832149 8.240744 5.683664 7.468268 35 Te 8.288625 8.324083 4.570985 7.951922 2.867850 36 Cd 9.908738 9.307237 9.922925 11.383227 9.543871 37 Te 11.023828 8.108078 11.016716 10.313935 9.816622 21 22 23 24 25 21 H 0.000000 22 Cd 6.606224 0.000000 23 H 3.568981 7.449010 0.000000 24 Te 11.663097 8.524991 13.162293 0.000000 25 Te 10.491104 5.587048 11.005745 4.671765 0.000000 26 Te 11.319821 8.849422 14.241203 8.741810 10.079578 27 Te 12.083520 9.900620 14.744018 5.406558 8.734438 28 Cd 7.636591 4.148896 8.238141 5.484056 2.972864 29 Cd 9.136261 7.577905 10.878300 2.973895 5.471626 30 Cd 9.540723 8.759710 12.332266 5.593171 8.465712 31 Cd 8.598713 7.603500 11.752717 8.757202 9.797415 32 Cd 9.495474 3.451322 9.818515 7.058027 2.868471 33 Cd 10.282482 7.323862 12.969927 9.920112 9.921076 34 Te 7.204827 2.870871 6.953202 8.225532 4.539535 35 Te 8.360659 7.472568 11.406863 11.063452 11.078586 36 Cd 11.790358 9.526497 13.965986 2.877014 7.062679 37 Te 10.316637 9.823264 12.613666 4.550617 8.204070 26 27 28 29 30 26 Te 0.000000 27 Te 4.679010 0.000000 28 Cd 9.797373 8.768521 0.000000 29 Cd 8.466698 5.592924 4.530591 0.000000 30 Cd 5.454604 2.974043 7.508843 4.150099 0.000000 31 Cd 2.971778 5.477606 8.646658 7.492114 4.496735 32 Cd 9.896579 9.896178 3.479592 7.239444 9.445313 33 Cd 2.870075 7.073215 9.450062 9.455937 7.221357 34 Te 11.050190 11.054286 2.900759 7.347673 9.783741 35 Te 4.541156 8.229474 9.792210 9.781882 7.320293 36 Cd 7.067954 2.876446 7.240742 3.471667 3.474248 37 Te 8.197028 4.549237 7.320570 2.888756 2.894109 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.445183 0.000000 33 Cd 3.475493 8.924287 0.000000 34 Te 9.779286 2.988294 9.939392 0.000000 35 Te 2.905097 9.965896 2.984097 10.100363 0.000000 36 Cd 7.226655 8.903757 8.920230 9.920389 9.921243 37 Te 7.292438 9.891158 9.886717 10.023201 10.002140 36 37 36 Cd 0.000000 37 Te 2.971940 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.177578 -0.036436 2.331731 2 16 0 1.164905 0.930313 4.823043 3 52 0 -0.356282 -0.041755 -1.589450 4 6 0 2.688921 -0.082108 5.317694 5 48 0 1.447222 2.029057 -2.515815 6 6 0 3.789891 0.817602 5.894182 7 48 0 0.366878 -2.751870 -2.336347 8 6 0 4.963945 0.012686 6.413828 9 48 0 -3.175612 0.586020 -1.868060 10 8 0 6.014069 0.842401 6.784720 11 52 0 2.271287 2.220621 1.985628 12 8 0 5.030064 -1.220230 6.525187 13 52 0 1.126445 -2.839496 2.351849 14 52 0 -2.640270 0.692658 2.881856 15 1 0 2.335497 -0.804013 6.062928 16 52 0 4.290641 1.629393 -2.747473 17 1 0 3.042025 -0.652030 4.454705 18 52 0 0.908308 4.841364 -2.224596 19 1 0 4.156833 1.526423 5.141685 20 48 0 0.834193 4.360622 0.702433 21 1 0 3.403873 1.426571 6.722936 22 48 0 4.241721 1.151448 0.175836 23 1 0 6.770897 0.316101 7.132359 24 52 0 -1.318926 -5.006517 -1.782262 25 52 0 3.097505 -3.641202 -2.457864 26 52 0 -4.199593 3.240908 -1.464484 27 52 0 -5.237230 -1.317253 -1.265445 28 48 0 3.229579 -2.865338 0.408931 29 48 0 -1.049881 -4.199154 1.067270 30 48 0 -4.051151 -1.360092 1.461516 31 48 0 -3.047813 3.018917 1.266008 32 48 0 4.601679 -1.202509 -2.322351 33 48 0 -1.852773 4.892089 -1.406473 34 52 0 5.681280 -1.315897 0.461801 35 52 0 -1.649458 5.554919 1.495966 36 48 0 -3.811037 -3.800998 -0.999119 37 52 0 -3.801883 -4.202527 1.945557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112332 0.0109403 0.0080651 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3417.7267777452 Hartrees. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13273 LenP2D= 33192. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44272130 A.U. after 15 cycles Convg = 0.4602D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13273 LenP2D= 33192. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000357947 -0.000231256 -0.001318413 2 16 -0.000025220 0.000030333 0.000417819 3 52 0.000404886 0.000061539 0.001074375 4 6 -0.000262258 0.000475463 -0.000311931 5 48 0.000188846 -0.000018727 -0.000080154 6 6 0.000323981 -0.000388212 0.000244169 7 48 -0.000046589 0.000134526 0.000203274 8 6 -0.000014855 0.000042590 0.000019114 9 48 -0.000076994 -0.000182982 0.000166316 10 8 0.000102709 0.000302364 -0.000163871 11 52 0.000007830 0.000326751 0.000318287 12 8 -0.000035846 0.000018730 0.000016432 13 52 0.000039132 0.000010286 -0.000191515 14 52 -0.000076525 0.000124268 0.000511366 15 1 0.000108073 -0.000145847 0.000179770 16 52 -0.000150694 -0.000308179 -0.000264914 17 1 0.000081914 -0.000223507 -0.000053247 18 52 -0.000154741 0.000267554 -0.000178257 19 1 -0.000219630 0.000000533 -0.000169388 20 48 0.000001378 -0.000030604 0.000131508 21 1 0.000005885 0.000159410 0.000137686 22 48 0.000097958 -0.000009625 0.000249834 23 1 0.000004623 -0.000249291 0.000058152 24 52 0.000260146 0.000108102 -0.000268794 25 52 -0.000154308 -0.000193392 -0.000029032 26 52 -0.000298781 0.000247322 0.000083380 27 52 0.000297771 -0.000210753 -0.000248391 28 48 0.000207655 -0.000044951 0.000189584 29 48 -0.000090022 -0.000235407 0.000184545 30 48 -0.000086192 0.000176429 -0.000109040 31 48 0.000316916 -0.000063885 -0.000256063 32 48 -0.000015497 0.000139710 -0.000082571 33 48 0.000018521 -0.000195276 -0.000144158 34 52 0.000039914 0.000307263 -0.000311752 35 52 0.000031788 -0.000252947 0.000019911 36 48 -0.000149052 0.000004672 -0.000116462 37 52 -0.000324776 0.000046998 0.000092429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318413 RMS 0.000253578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000723528 RMS 0.000119131 Search for a local minimum. Step number 27 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 25 26 27 DE= -2.46D-04 DEPred=-2.60D-05 R= 9.45D+00 SS= 1.41D+00 RLast= 1.88D-01 DXNew= 4.0092D+00 5.6484D-01 Trust test= 9.45D+00 RLast= 1.88D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00081 0.00235 0.00293 0.00409 0.00733 Eigenvalues --- 0.01136 0.01257 0.01297 0.01379 0.01458 Eigenvalues --- 0.01507 0.01703 0.01807 0.02177 0.02286 Eigenvalues --- 0.02412 0.02478 0.02618 0.02716 0.02777 Eigenvalues --- 0.02875 0.03314 0.03434 0.03585 0.03712 Eigenvalues --- 0.04674 0.04682 0.04870 0.05058 0.05162 Eigenvalues --- 0.05295 0.05324 0.05788 0.05869 0.05988 Eigenvalues --- 0.06173 0.06439 0.06494 0.06595 0.06642 Eigenvalues --- 0.06737 0.06839 0.06962 0.07009 0.07057 Eigenvalues --- 0.07183 0.07275 0.07388 0.07462 0.07510 Eigenvalues --- 0.07602 0.07625 0.07739 0.07815 0.07927 Eigenvalues --- 0.08105 0.08159 0.08188 0.08321 0.08415 Eigenvalues --- 0.08429 0.08533 0.08616 0.08936 0.09335 Eigenvalues --- 0.09357 0.09561 0.09928 0.10174 0.10538 Eigenvalues --- 0.10906 0.11247 0.11549 0.11999 0.12246 Eigenvalues --- 0.12454 0.12615 0.12828 0.12969 0.13201 Eigenvalues --- 0.13844 0.15336 0.15854 0.16057 0.16120 Eigenvalues --- 0.16715 0.17325 0.18814 0.19155 0.20413 Eigenvalues --- 0.22117 0.22244 0.22848 0.25181 0.25656 Eigenvalues --- 0.26347 0.28432 0.30025 0.36429 0.37230 Eigenvalues --- 0.37269 0.37443 0.47373 0.54545 0.82951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.15231921D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04456 0.78811 -1.50964 0.03276 0.64421 Iteration 1 RMS(Cart)= 0.04263621 RMS(Int)= 0.00148184 Iteration 2 RMS(Cart)= 0.00202780 RMS(Int)= 0.00007583 Iteration 3 RMS(Cart)= 0.00000555 RMS(Int)= 0.00007577 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007577 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.38358 -0.00037 -0.00679 -0.00441 -0.01120 5.37238 R2 7.47833 0.00072 0.01836 0.05349 0.07180 7.55012 R3 5.85440 -0.00011 0.00407 -0.00551 -0.00151 5.85289 R4 5.59241 -0.00009 0.00267 -0.00274 -0.00021 5.59219 R5 5.59770 -0.00008 -0.00254 -0.00431 -0.00692 5.59078 R6 3.58167 0.00002 0.00095 -0.00103 -0.00008 3.58159 R7 5.47663 -0.00006 -0.00359 -0.00218 -0.00569 5.47095 R8 5.48527 -0.00008 -0.00509 -0.00333 -0.00830 5.47697 R9 5.48358 -0.00004 -0.00415 -0.00270 -0.00675 5.47682 R10 2.89933 0.00001 0.00156 -0.00011 0.00145 2.90078 R11 2.07132 -0.00019 0.00098 -0.00056 0.00041 2.07174 R12 2.06512 -0.00018 0.00055 -0.00093 -0.00038 2.06474 R13 5.44373 -0.00009 -0.00097 0.00029 -0.00065 5.44308 R14 5.43910 -0.00016 -0.00074 -0.00114 -0.00189 5.43721 R15 2.86362 0.00014 -0.00020 0.00032 0.00013 2.86375 R16 2.07296 -0.00027 -0.00015 -0.00088 -0.00104 2.07192 R17 2.07585 -0.00021 0.00099 -0.00060 0.00039 2.07625 R18 5.42203 -0.00015 -0.00039 -0.00058 -0.00096 5.42107 R19 5.43177 -0.00011 0.00009 -0.00010 0.00006 5.43183 R20 2.62444 0.00015 0.00081 -0.00037 0.00043 2.62487 R21 2.34269 0.00004 -0.00008 0.00001 -0.00007 2.34262 R22 5.43106 -0.00022 -0.00042 -0.00126 -0.00165 5.42941 R23 5.42317 -0.00018 -0.00102 -0.00125 -0.00222 5.42095 R24 1.86177 -0.00024 0.00006 -0.00049 -0.00044 1.86134 R25 5.44144 0.00011 0.00339 -0.00080 0.00261 5.44405 R26 5.44460 -0.00003 0.00194 -0.00208 -0.00012 5.44448 R27 5.41095 0.00020 0.00155 0.00044 0.00197 5.41292 R28 5.42296 0.00026 0.00281 0.00115 0.00395 5.42690 R29 5.41852 -0.00002 -0.00137 -0.00170 -0.00306 5.41546 R30 5.40757 0.00015 0.00375 -0.00090 0.00281 5.41038 R31 5.59836 -0.00023 -0.00370 -0.00454 -0.00819 5.59017 R32 5.44331 0.00014 0.00325 0.00135 0.00453 5.44784 R33 5.60714 -0.00021 -0.00197 -0.00213 -0.00411 5.60303 R34 5.44276 0.00016 0.00685 0.00179 0.00861 5.45137 R35 5.41945 0.00017 0.00015 0.00278 0.00295 5.42240 R36 5.42516 0.00017 0.00209 0.00158 0.00373 5.42889 R37 5.61985 -0.00007 0.00054 -0.00227 -0.00174 5.61811 R38 5.43677 0.00014 0.00522 0.00177 0.00693 5.44370 R39 5.61790 -0.00002 -0.00133 -0.00157 -0.00288 5.61502 R40 5.42063 0.00007 0.00316 0.00044 0.00353 5.42415 R41 5.61585 0.00001 -0.00325 -0.00011 -0.00340 5.61245 R42 5.42366 0.00013 0.00923 0.00141 0.01060 5.43426 R43 5.62013 -0.00006 -0.00213 -0.00222 -0.00432 5.61581 R44 5.43570 0.00014 0.00867 0.00189 0.01049 5.44618 R45 5.48164 0.00015 0.00069 0.00043 0.00115 5.48279 R46 5.45896 0.00012 0.00035 0.00035 0.00072 5.45968 R47 5.46907 0.00010 -0.00172 0.00219 0.00055 5.46962 R48 5.48984 0.00000 -0.00120 0.00239 0.00123 5.49107 A1 2.72311 -0.00018 0.00063 -0.00424 -0.00359 2.71952 A2 1.17694 -0.00010 0.00309 0.00007 0.00313 1.18007 A3 1.77660 0.00008 0.00229 0.00525 0.00793 1.78453 A4 1.65464 0.00008 0.00099 0.00377 0.00466 1.65931 A5 1.55225 -0.00007 -0.00177 -0.00418 -0.00592 1.54633 A6 1.61953 0.00004 -0.00047 -0.00321 -0.00375 1.61578 A7 1.62685 -0.00003 -0.00425 -0.00270 -0.00699 1.61986 A8 2.06478 -0.00006 -0.00151 -0.00169 -0.00292 2.06185 A9 2.07638 0.00009 0.00170 0.00097 0.00273 2.07911 A10 2.13753 -0.00003 -0.00026 0.00174 0.00173 2.13926 A11 1.90248 0.00023 0.00185 0.00172 0.00357 1.90605 A12 1.80474 -0.00008 -0.00485 -0.00212 -0.00694 1.79780 A13 1.79528 -0.00008 -0.00528 -0.00119 -0.00641 1.78887 A14 1.79868 -0.00010 -0.00809 -0.00037 -0.00832 1.79036 A15 2.01512 0.00005 0.00346 0.00100 0.00415 2.01928 A16 2.00352 0.00009 0.00491 0.00105 0.00564 2.00917 A17 2.00351 0.00006 0.00550 0.00064 0.00583 2.00934 A18 1.94102 -0.00023 -0.00003 0.00029 0.00027 1.94129 A19 1.84417 -0.00002 -0.00214 -0.00162 -0.00378 1.84039 A20 1.90953 0.00001 0.00242 0.00033 0.00278 1.91231 A21 1.94135 0.00023 -0.00149 -0.00083 -0.00233 1.93902 A22 1.95054 0.00001 0.00041 0.00023 0.00067 1.95121 A23 1.87299 0.00000 0.00072 0.00156 0.00227 1.87526 A24 2.14221 -0.00001 0.00174 -0.00019 0.00159 2.14380 A25 2.15233 -0.00005 0.00225 -0.00028 0.00196 2.15429 A26 1.90552 0.00002 -0.00045 -0.00124 -0.00180 1.90372 A27 1.95339 0.00001 0.00011 -0.00063 -0.00051 1.95288 A28 1.94036 0.00006 -0.00109 0.00206 0.00097 1.94133 A29 1.93521 -0.00003 -0.00082 -0.00148 -0.00229 1.93292 A30 1.89578 -0.00003 0.00108 0.00104 0.00213 1.89791 A31 1.88390 0.00000 -0.00059 -0.00082 -0.00141 1.88249 A32 1.85133 -0.00002 0.00139 -0.00019 0.00120 1.85253 A33 2.13839 -0.00005 0.00179 -0.00081 0.00102 2.13942 A34 2.13700 0.00000 0.00180 -0.00065 0.00121 2.13821 A35 1.89991 -0.00002 0.00007 -0.00181 -0.00184 1.89807 A36 1.93914 0.00005 -0.00046 0.00033 -0.00011 1.93903 A37 2.21478 -0.00005 -0.00072 0.00000 -0.00071 2.21407 A38 2.12922 0.00000 0.00115 -0.00034 0.00082 2.13004 A39 2.13239 0.00000 0.00373 -0.00160 0.00197 2.13436 A40 2.13451 0.00001 0.00330 -0.00145 0.00167 2.13618 A41 1.90414 -0.00006 0.00235 -0.00170 0.00046 1.90460 A42 1.93472 0.00007 0.00190 -0.00062 0.00128 1.93600 A43 1.82755 -0.00003 0.00186 0.00133 0.00306 1.83061 A44 1.83590 0.00010 0.00334 0.00316 0.00642 1.84232 A45 1.91473 0.00016 0.00267 -0.00225 0.00035 1.91508 A46 1.81258 -0.00002 -0.00003 0.00081 0.00075 1.81333 A47 1.77478 -0.00006 0.00098 -0.00057 0.00033 1.77511 A48 1.82246 0.00013 0.00398 -0.00266 0.00142 1.82387 A49 1.77202 0.00004 0.00655 -0.00009 0.00632 1.77834 A50 1.80360 -0.00003 0.00436 0.00002 0.00422 1.80782 A51 1.80513 0.00026 0.00772 -0.00366 0.00396 1.80909 A52 1.49746 0.00016 0.00068 0.00198 0.00271 1.50017 A53 1.80402 0.00006 0.00081 0.00043 0.00123 1.80524 A54 1.26352 -0.00009 -0.00138 -0.00120 -0.00258 1.26095 A55 1.51695 0.00010 0.00011 0.00189 0.00200 1.51895 A56 1.79819 0.00010 0.00084 0.00051 0.00131 1.79950 A57 1.26474 -0.00006 -0.00074 -0.00043 -0.00117 1.26357 A58 2.15023 -0.00012 -0.00351 0.00154 -0.00195 2.14828 A59 2.23751 0.00015 0.00128 -0.00185 -0.00055 2.23696 A60 1.79991 0.00001 -0.00018 0.00203 0.00176 1.80167 A61 2.17883 -0.00018 -0.00336 0.00217 -0.00126 2.17757 A62 2.21342 0.00001 -0.00003 -0.00204 -0.00203 2.21139 A63 1.80150 0.00019 0.00124 0.00162 0.00287 1.80437 A64 1.48926 0.00024 0.00128 0.00337 0.00466 1.49392 A65 1.80518 0.00010 0.00125 0.00022 0.00144 1.80662 A66 1.27007 -0.00013 -0.00055 -0.00182 -0.00234 1.26773 A67 1.49140 0.00014 -0.00063 0.00242 0.00185 1.49326 A68 1.80608 0.00007 0.00084 0.00100 0.00183 1.80790 A69 1.27580 -0.00007 -0.00162 -0.00177 -0.00340 1.27241 A70 1.49265 0.00015 -0.00347 0.00336 -0.00006 1.49258 A71 1.81620 0.00007 0.00030 0.00154 0.00177 1.81797 A72 1.27395 -0.00011 -0.00171 -0.00068 -0.00245 1.27150 A73 1.48629 0.00025 -0.00137 0.00402 0.00274 1.48903 A74 1.80896 0.00005 0.00062 0.00072 0.00131 1.81027 A75 1.27127 -0.00016 -0.00184 -0.00139 -0.00326 1.26800 A76 2.24473 -0.00009 -0.00252 0.00261 -0.00003 2.24469 A77 2.21881 0.00003 0.00290 -0.00167 0.00130 2.22011 A78 1.76657 0.00011 0.00013 0.00151 0.00168 1.76825 A79 2.24741 -0.00022 -0.00468 0.00144 -0.00329 2.24411 A80 2.19806 0.00023 0.00359 -0.00070 0.00296 2.20102 A81 1.77708 0.00004 -0.00028 0.00136 0.00104 1.77812 A82 2.26545 -0.00030 -0.00731 0.00283 -0.00454 2.26091 A83 2.18694 0.00023 0.00198 -0.00152 0.00043 2.18737 A84 1.77404 0.00008 0.00215 0.00080 0.00297 1.77702 A85 2.25848 -0.00022 -0.00563 0.00314 -0.00251 2.25597 A86 2.20980 0.00018 0.00221 -0.00279 -0.00061 2.20920 A87 1.76611 0.00005 0.00114 0.00182 0.00297 1.76908 A88 2.45315 -0.00011 -0.00234 -0.00125 -0.00370 2.44945 A89 2.44651 -0.00014 -0.00276 -0.00147 -0.00432 2.44218 A90 1.60425 -0.00019 -0.00037 -0.00395 -0.00430 1.59995 A91 1.60223 -0.00017 0.00356 -0.00335 0.00022 1.60245 A92 2.44354 -0.00012 -0.00258 -0.00114 -0.00383 2.43971 A93 1.60086 -0.00026 0.00216 -0.00340 -0.00121 1.59965 D1 -1.75088 0.00011 -0.01371 0.00870 -0.00494 -1.75582 D2 -1.57064 0.00021 -0.00401 0.00977 0.00567 -1.56497 D3 0.45327 0.00012 -0.00641 0.00604 -0.00021 0.45306 D4 2.62805 0.00013 -0.00511 0.01034 0.00510 2.63316 D5 0.15729 0.00004 0.00847 0.00019 0.00859 0.16588 D6 2.26056 0.00003 0.00801 -0.00006 0.00780 2.26837 D7 -1.93456 0.00002 0.00853 0.00003 0.00846 -1.92610 D8 -0.00905 -0.00004 -0.00065 -0.00082 -0.00144 -0.01049 D9 2.09423 -0.00005 -0.00111 -0.00107 -0.00223 2.09200 D10 -2.10090 -0.00006 -0.00058 -0.00097 -0.00156 -2.10247 D11 -2.07354 0.00002 0.00059 0.00108 0.00174 -2.07180 D12 0.02974 0.00000 0.00013 0.00084 0.00095 0.03069 D13 2.11780 0.00000 0.00065 0.00093 0.00161 2.11941 D14 2.06711 0.00004 0.00100 -0.00010 0.00098 2.06808 D15 -2.11280 0.00003 0.00054 -0.00034 0.00019 -2.11261 D16 -0.02474 0.00002 0.00106 -0.00025 0.00085 -0.02389 D17 -2.04510 0.00018 0.00656 0.00149 0.00820 -2.03689 D18 2.22001 -0.00003 0.00146 0.00212 0.00375 2.22376 D19 1.02357 0.00011 0.00300 0.00036 0.00332 1.02689 D20 -0.99451 -0.00010 -0.00210 0.00099 -0.00114 -0.99565 D21 2.63973 0.00012 0.00152 -0.00554 -0.00412 2.63561 D22 0.62165 -0.00009 -0.00358 -0.00492 -0.00857 0.61308 D23 -0.60103 0.00018 0.00875 0.00575 0.01458 -0.58645 D24 -2.61911 -0.00003 0.00365 0.00637 0.01013 -2.60898 D25 -1.88414 0.00015 -0.00062 0.00169 0.00083 -1.88331 D26 2.50998 0.00004 -0.00546 0.00448 -0.00102 2.50896 D27 0.92332 0.00002 0.00167 -0.00224 -0.00069 0.92263 D28 -0.96574 -0.00010 -0.00317 0.00055 -0.00254 -0.96828 D29 -0.65265 0.00008 0.00396 0.00432 0.00819 -0.64447 D30 -2.54171 -0.00003 -0.00088 0.00712 0.00633 -2.53538 D31 2.59179 0.00000 -0.00395 -0.00733 -0.01124 2.58055 D32 0.70273 -0.00011 -0.00879 -0.00453 -0.01310 0.68963 D33 -2.58675 -0.00001 0.00510 -0.00592 -0.00075 -2.58750 D34 1.82942 -0.00029 -0.00614 -0.00200 -0.00821 1.82121 D35 0.94961 0.00015 0.00558 -0.00178 0.00390 0.95351 D36 -0.91741 -0.00013 -0.00566 0.00215 -0.00356 -0.92096 D37 2.53024 0.00006 0.00139 -0.00799 -0.00661 2.52363 D38 0.66322 -0.00022 -0.00986 -0.00407 -0.01407 0.64915 D39 -0.71486 0.00013 0.00910 0.00358 0.01268 -0.70218 D40 -2.58188 -0.00015 -0.00215 0.00750 0.00523 -2.57665 D41 2.41437 -0.00008 -0.04559 -0.03794 -0.08355 2.33082 D42 -1.76021 0.00005 -0.04875 -0.03979 -0.08854 -1.84874 D43 0.25121 0.00005 -0.04791 -0.03867 -0.08655 0.16466 D44 1.35068 -0.00005 0.00481 -0.00227 0.00252 1.35320 D45 -1.31757 0.00002 -0.00437 0.00267 -0.00175 -1.31932 D46 -0.59579 0.00008 0.01249 -0.00001 0.01254 -0.58325 D47 3.01915 0.00015 0.00332 0.00492 0.00826 3.02741 D48 -2.98711 -0.00018 -0.00543 -0.00350 -0.00899 -2.99610 D49 0.62782 -0.00011 -0.01460 0.00144 -0.01326 0.61456 D50 1.28633 -0.00010 0.00388 -0.00482 -0.00090 1.28542 D51 -1.31865 0.00005 -0.00459 0.00327 -0.00130 -1.31995 D52 -3.04484 -0.00023 -0.00355 -0.00763 -0.01123 -3.05608 D53 0.63336 -0.00008 -0.01203 0.00047 -0.01163 0.62174 D54 -0.65352 0.00004 0.01411 -0.00397 0.01022 -0.64330 D55 3.02469 0.00019 0.00563 0.00413 0.00982 3.03451 D56 1.30998 -0.00003 0.01048 -0.00503 0.00548 1.31546 D57 -1.28648 0.00011 -0.01016 0.00618 -0.00401 -1.29048 D58 -0.63902 0.00009 0.01879 -0.00276 0.01618 -0.62285 D59 3.04771 0.00023 -0.00185 0.00845 0.00669 3.05440 D60 -3.03539 -0.00016 0.00195 -0.00637 -0.00450 -3.03989 D61 0.65134 -0.00002 -0.01869 0.00484 -0.01398 0.63736 D62 3.04888 0.00004 -0.00500 -0.00743 -0.01242 3.03645 D63 -1.11082 0.00005 -0.00428 -0.00507 -0.00935 -1.12016 D64 0.94423 0.00005 -0.00377 -0.00494 -0.00870 0.93553 D65 0.99842 0.00006 -0.00134 -0.00506 -0.00640 0.99202 D66 3.12191 0.00008 -0.00061 -0.00270 -0.00332 3.11859 D67 -1.10623 0.00008 -0.00010 -0.00257 -0.00268 -1.10891 D68 -1.09463 -0.00010 -0.00152 -0.00663 -0.00815 -1.10278 D69 1.02886 -0.00009 -0.00080 -0.00427 -0.00507 1.02379 D70 3.08391 -0.00009 -0.00029 -0.00414 -0.00443 3.07948 D71 -1.07194 0.00002 -0.00706 0.00057 -0.00646 -1.07839 D72 0.16344 -0.00003 -0.00844 -0.00020 -0.00858 0.15486 D73 1.65452 -0.00005 0.00163 -0.00357 -0.00194 1.65258 D74 2.88990 -0.00011 0.00025 -0.00434 -0.00407 2.88583 D75 1.04738 0.00003 0.00662 -0.00049 0.00614 1.05353 D76 -0.19538 0.00008 0.00750 -0.00047 0.00701 -0.18837 D77 -1.67616 0.00010 -0.00195 0.00366 0.00171 -1.67445 D78 -2.91892 0.00015 -0.00108 0.00367 0.00258 -2.91634 D79 3.01794 0.00004 -0.01235 -0.02308 -0.03543 2.98251 D80 -0.13313 0.00002 -0.01201 -0.02446 -0.03647 -0.16960 D81 0.86902 -0.00002 -0.01183 -0.02600 -0.03782 0.83119 D82 -2.28205 -0.00005 -0.01148 -0.02738 -0.03886 -2.32091 D83 -1.13102 0.00001 -0.01370 -0.02588 -0.03958 -1.17060 D84 2.00111 -0.00001 -0.01335 -0.02727 -0.04062 1.96048 D85 -1.02854 0.00006 -0.00594 0.00280 -0.00318 -1.03172 D86 0.21117 -0.00002 -0.00634 0.00182 -0.00454 0.20663 D87 1.63964 -0.00007 0.00194 -0.00406 -0.00212 1.63752 D88 2.87936 -0.00015 0.00155 -0.00505 -0.00349 2.87587 D89 1.02294 0.00000 0.00557 -0.00207 0.00350 1.02645 D90 -0.22319 0.00004 0.00755 -0.00074 0.00682 -0.21637 D91 -1.64570 0.00014 -0.00231 0.00484 0.00251 -1.64319 D92 -2.89184 0.00019 -0.00034 0.00617 0.00583 -2.88601 D93 3.12930 -0.00007 -0.01028 -0.00417 -0.01446 3.11485 D94 -0.00336 -0.00005 -0.01060 -0.00287 -0.01346 -0.01682 D95 -1.02315 0.00002 -0.01185 0.00309 -0.00877 -1.03192 D96 0.21972 -0.00007 -0.01468 0.00309 -0.01165 0.20807 D97 1.63612 -0.00009 0.00661 -0.00676 -0.00012 1.63600 D98 2.87899 -0.00018 0.00378 -0.00676 -0.00299 2.87600 D99 1.03011 -0.00008 0.01171 -0.00382 0.00786 1.03797 D100 -0.20936 0.00002 0.01412 -0.00340 0.01071 -0.19865 D101 -1.62845 0.00003 -0.00693 0.00609 -0.00091 -1.62936 D102 -2.86793 0.00013 -0.00452 0.00651 0.00194 -2.86599 D103 -1.70224 -0.00014 -0.00022 -0.00572 -0.00597 -1.70821 D104 0.90443 -0.00003 -0.00684 -0.00059 -0.00746 0.89697 D105 0.26028 0.00003 0.00553 -0.00242 0.00308 0.26336 D106 2.86695 0.00013 -0.00109 0.00272 0.00159 2.86854 D107 1.68372 0.00007 -0.00158 0.00449 0.00294 1.68666 D108 -0.94037 -0.00003 0.00404 -0.00075 0.00332 -0.93705 D109 -0.27336 -0.00001 -0.00635 0.00238 -0.00395 -0.27731 D110 -2.89745 -0.00012 -0.00074 -0.00287 -0.00357 -2.90102 D111 -1.67243 0.00001 -0.00186 -0.00521 -0.00704 -1.67947 D112 1.05865 0.00018 0.00024 0.00426 0.00447 1.06312 D113 0.18094 -0.00002 0.00052 -0.00643 -0.00596 0.17498 D114 2.91202 0.00016 0.00262 0.00304 0.00556 2.91758 D115 1.69526 0.00003 -0.00059 0.00661 0.00604 1.70130 D116 -1.01076 -0.00012 0.00414 -0.00096 0.00329 -1.00747 D117 -0.18616 0.00004 -0.00208 0.00673 0.00470 -0.18146 D118 -2.89218 -0.00012 0.00266 -0.00084 0.00195 -2.89023 D119 -1.68355 -0.00007 0.00088 -0.00532 -0.00446 -1.68801 D120 1.03518 0.00000 -0.01022 0.00238 -0.00779 1.02739 D121 0.18228 -0.00001 0.00958 -0.00637 0.00320 0.18548 D122 2.90100 0.00006 -0.00152 0.00133 -0.00013 2.90087 D123 1.66403 0.00013 0.00210 0.00483 0.00697 1.67100 D124 -1.08320 0.00005 0.01095 -0.00398 0.00696 -1.07624 D125 -0.17786 0.00001 -0.00846 0.00606 -0.00242 -0.18028 D126 -2.92509 -0.00007 0.00039 -0.00275 -0.00244 -2.92753 D127 -0.45525 0.00000 0.00352 -0.00182 0.00165 -0.45360 D128 2.26739 0.00007 -0.00100 0.00143 0.00037 2.26775 D129 -2.29574 -0.00002 0.00267 -0.00178 0.00088 -2.29487 D130 0.42690 0.00005 -0.00185 0.00147 -0.00041 0.42649 D131 0.37876 -0.00009 0.00355 -0.00176 0.00175 0.38051 D132 1.79455 0.00004 0.00358 -0.00010 0.00351 1.79805 D133 0.46976 0.00000 -0.00234 0.00209 -0.00020 0.46956 D134 -2.24789 -0.00013 0.00221 -0.00095 0.00133 -2.24657 D135 2.29717 0.00009 -0.00138 0.00205 0.00066 2.29783 D136 -0.42049 -0.00005 0.00317 -0.00100 0.00219 -0.41830 D137 -0.35887 0.00006 -0.00344 0.00348 0.00007 -0.35880 D138 -1.79824 0.00000 -0.00306 0.00173 -0.00131 -1.79955 D139 -1.04726 0.00004 0.00491 -0.00491 0.00003 -1.04723 D140 1.64096 0.00008 -0.00161 -0.00042 -0.00203 1.63892 D141 1.06391 0.00006 -0.00439 0.00427 -0.00008 1.06383 D142 -1.64744 0.00005 0.00134 -0.00047 0.00095 -1.64649 D143 -0.50408 -0.00004 0.00202 -0.00507 -0.00316 -0.50723 D144 2.28100 0.00014 -0.00085 0.00069 -0.00024 2.28076 D145 -2.34755 -0.00008 0.00104 -0.00446 -0.00347 -2.35102 D146 0.43753 0.00010 -0.00182 0.00130 -0.00055 0.43698 D147 0.36929 -0.00010 0.00077 -0.00260 -0.00185 0.36745 D148 1.77765 0.00009 0.00155 0.00045 0.00203 1.77968 D149 0.51010 0.00003 0.00068 0.00479 0.00553 0.51564 D150 -2.30114 -0.00010 -0.00171 -0.00214 -0.00377 -2.30490 D151 2.35282 0.00007 0.00205 0.00532 0.00741 2.36023 D152 -0.45841 -0.00007 -0.00035 -0.00160 -0.00189 -0.46031 D153 -0.34916 0.00009 -0.00320 0.00216 -0.00102 -0.35018 D154 -1.76121 -0.00002 -0.00174 0.00040 -0.00140 -1.76262 D155 -0.50860 -0.00006 0.00544 -0.00454 0.00088 -0.50772 D156 2.31318 0.00004 -0.00098 0.00167 0.00055 2.31373 D157 -2.36194 -0.00011 0.00368 -0.00515 -0.00143 -2.36337 D158 0.45984 -0.00001 -0.00275 0.00106 -0.00176 0.45808 D159 0.34667 -0.00007 0.00712 -0.00477 0.00233 0.34900 D160 1.75599 0.00004 0.00272 -0.00186 0.00089 1.75688 D161 0.50434 0.00005 -0.00742 0.00485 -0.00254 0.50180 D162 -2.28826 -0.00007 0.00108 -0.00093 0.00027 -2.28799 D163 2.35264 0.00004 -0.00598 0.00447 -0.00152 2.35111 D164 -0.43996 -0.00007 0.00251 -0.00130 0.00129 -0.43868 D165 -0.37022 0.00010 -0.00463 0.00340 -0.00118 -0.37140 D166 -1.77437 -0.00011 -0.00237 -0.00030 -0.00272 -1.77709 D167 -1.14565 -0.00018 -0.00045 -0.00733 -0.00776 -1.15341 D168 1.67243 -0.00008 0.00052 0.00056 0.00100 1.67342 D169 1.13340 -0.00002 -0.00377 0.00520 0.00136 1.13476 D170 -1.66541 -0.00007 0.00112 -0.00092 0.00026 -1.66515 D171 -1.14579 0.00011 0.00996 -0.00580 0.00407 -1.14171 D172 1.66806 0.00007 -0.00066 0.00076 0.00005 1.66811 D173 1.15457 -0.00004 -0.00808 0.00793 -0.00006 1.15451 D174 -1.67955 -0.00003 0.00025 0.00050 0.00077 -1.67878 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.256168 0.001800 NO RMS Displacement 0.043184 0.001200 NO Predicted change in Energy=-8.104959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.993734 -0.208578 -1.356140 2 16 0 -4.703940 -0.590468 -4.158372 3 52 0 -3.762147 0.019725 2.437792 4 6 0 -4.656983 1.098847 -5.016368 5 48 0 -0.878268 -0.045794 2.191721 6 6 0 -3.513638 1.171748 -6.038007 7 48 0 -4.891753 2.541212 3.313097 8 6 0 -3.550703 2.459152 -6.836595 9 48 0 -4.949024 -2.340348 3.629848 10 8 0 -2.403679 2.603058 -7.606666 11 52 0 -2.024948 -0.284616 -2.235503 12 8 0 -4.460797 3.300788 -6.848584 13 52 0 -6.341039 2.422525 -1.217243 14 52 0 -6.423575 -2.756599 -0.891449 15 1 0 -5.631776 1.204444 -5.506812 16 52 0 0.672537 2.243287 1.384530 17 1 0 -4.580909 1.888740 -4.265309 18 52 0 0.609540 -2.440141 1.615462 19 1 0 -2.536708 1.089702 -5.547092 20 48 0 -0.921966 -2.597267 -0.918510 21 1 0 -3.570774 0.333977 -6.746541 22 48 0 -0.837633 2.108016 -1.155545 23 1 0 -2.441310 3.428350 -8.143002 24 52 0 -7.689169 2.876000 3.853332 25 52 0 -3.790397 5.080019 2.536151 26 52 0 -3.908856 -4.979231 3.172502 27 52 0 -7.751543 -2.523021 4.214339 28 48 0 -4.303236 4.188770 -0.251594 29 48 0 -8.099109 2.059281 1.024284 30 48 0 -8.139490 -2.079385 1.301604 31 48 0 -4.434523 -4.435998 0.300334 32 48 0 -1.250724 4.390840 1.389882 33 48 0 -1.362675 -4.523854 1.915855 34 52 0 -1.767183 4.801678 -1.520731 35 52 0 -1.932165 -5.282956 -0.909723 36 48 0 -8.698092 0.177866 3.874985 37 52 0 -10.130613 0.021231 1.282067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.842943 0.000000 3 Te 3.995354 6.690941 0.000000 4 C 3.901286 1.895296 7.584836 0.000000 5 Cd 5.436072 7.433446 2.895100 8.218603 0.000000 6 C 5.100575 2.838177 8.557341 1.535024 8.726741 7 Cd 5.419735 8.103428 2.898287 8.456685 4.904911 8 C 6.263745 4.219361 9.592172 2.527352 9.743057 9 Cd 5.422778 7.986146 2.898209 9.309694 4.889197 10 O 7.326852 5.232642 10.459933 3.748290 10.264097 11 Te 3.097217 3.311793 4.995015 4.071215 4.579544 12 O 6.539619 4.736901 9.873717 2.871246 10.284029 13 Te 2.959261 4.517573 5.077737 4.361367 6.896050 14 Te 2.958512 4.280428 5.086749 5.916102 6.899626 15 H 4.430779 2.429172 8.247169 1.096315 9.133802 16 Te 6.754964 8.225596 5.071490 8.407438 2.880355 17 H 3.610046 2.484561 7.006793 1.092615 7.690592 18 Te 6.723612 8.061732 5.083189 9.178337 2.877246 19 H 5.028577 3.073826 8.148922 2.185708 7.995562 20 Cd 4.740954 5.369104 5.116643 6.663636 4.023116 21 H 5.601393 2.972757 9.191701 2.181370 9.342716 22 Cd 4.762355 5.589912 5.081910 5.523750 3.980545 23 H 8.111942 6.094888 11.194487 4.484599 11.014503 24 Te 6.627110 9.225800 5.058020 9.540649 7.595143 25 Te 6.675868 8.820750 5.061329 8.581447 5.905344 26 Te 6.666685 8.581091 5.054788 10.225474 5.872410 27 Te 6.632676 9.117288 5.053410 10.387501 7.580867 28 Cd 4.586227 6.185838 4.990642 5.689976 5.969231 29 Cd 4.522495 6.738566 4.996702 7.018557 7.611491 30 Cd 4.523196 6.620515 4.985811 7.883259 7.592967 31 Cd 4.574680 5.894128 4.987412 7.677976 5.958035 32 Cd 6.534938 8.217132 5.148982 7.967425 4.523869 33 Cd 6.520134 7.970685 5.164687 9.514354 4.512623 34 Te 5.961576 6.682584 6.520496 5.855030 6.170126 35 Te 5.943215 6.344754 6.532466 8.063286 6.177177 36 Cd 6.421548 9.004355 5.143353 9.809940 8.002065 37 Te 5.779314 7.708524 6.472485 8.413808 9.297196 6 7 8 9 10 6 C 0.000000 7 Cd 9.550800 0.000000 8 C 1.515429 10.238232 0.000000 9 Cd 10.385691 4.892161 11.599005 0.000000 10 O 2.396111 11.199802 1.389023 12.536957 0.000000 11 Te 4.335462 6.854987 5.570120 6.868668 6.109950 12 O 2.467176 10.199139 1.239664 11.910429 2.300707 13 Te 5.726989 4.757993 6.274108 6.936638 7.507338 14 Te 7.098360 6.934803 8.414405 4.773855 9.485760 15 H 2.183975 8.951278 2.770104 9.823963 4.097087 16 Te 8.588731 5.896563 9.244957 7.592965 9.509686 17 H 2.189887 7.612791 2.828109 8.964050 4.051574 18 Te 9.413922 7.613151 10.618284 5.913150 10.934394 19 H 1.096413 9.282029 2.136913 10.089635 2.559255 20 Cd 6.865238 7.750463 8.215921 6.080359 8.600598 21 H 1.098702 10.383313 2.127177 10.803751 2.692703 22 Cd 5.645887 6.049158 6.305424 7.719551 6.656916 23 H 3.266977 11.748782 1.968959 13.347902 0.984977 24 Te 10.870976 2.868705 11.470622 5.896492 12.623092 25 Te 9.426949 2.874399 9.735232 7.589495 10.532571 26 Te 11.082609 7.585705 12.475569 2.873121 13.264506 27 Te 11.692808 5.885328 12.829350 2.868642 13.950358 28 Cd 6.573314 3.970871 6.849826 7.623123 7.760147 29 Cd 8.467008 3.969641 9.090726 6.005725 10.355043 30 Cd 9.264894 5.995316 10.386797 3.958268 11.583699 31 Cd 8.512897 7.613624 9.962930 3.967635 10.779299 32 Cd 8.405764 4.514086 8.757639 8.000235 9.244639 33 Cd 10.016509 8.020090 11.408559 4.535127 11.939638 34 Te 6.052460 6.183732 6.076740 9.362751 6.502127 35 Te 8.394258 9.370645 9.883709 6.194198 10.356669 36 Cd 11.230929 4.515455 12.101149 4.522941 13.316512 37 Te 9.934361 6.158007 10.730859 6.159382 12.057401 11 12 13 14 15 11 Te 0.000000 12 O 6.330008 0.000000 13 Te 5.195586 6.001555 0.000000 14 Te 5.221600 8.719627 5.190018 0.000000 15 H 5.091952 2.750673 4.515216 6.133383 0.000000 16 Te 5.174104 9.759795 7.482752 8.974060 9.397560 17 H 3.921291 2.946459 3.560013 6.029720 1.764628 18 Te 5.139722 11.415194 8.943169 7.473249 10.147108 19 H 3.621777 3.207008 5.915821 7.181698 3.097456 20 Cd 2.880867 9.081639 7.392828 5.503982 7.595250 21 H 4.808503 3.099116 6.527599 7.209178 2.557806 22 Cd 2.881096 6.852790 5.512731 7.411948 6.537107 23 H 6.989851 2.402107 8.011598 10.329427 4.698333 24 Te 8.896449 11.186323 5.266291 7.472673 9.728270 25 Te 7.393565 9.575404 5.258898 8.949561 9.115920 26 Te 7.405068 13.010977 8.942671 5.270636 10.795220 27 Te 8.910938 12.928032 7.479975 5.280826 10.624884 28 Cd 5.397932 6.658350 2.864391 7.289952 6.187773 29 Cd 7.281174 8.761319 2.871794 5.447031 7.033754 30 Cd 7.288343 10.435737 5.463169 2.865739 7.964087 31 Cd 5.428673 10.534020 7.278542 2.863050 8.183577 32 Cd 5.966802 8.908710 6.048361 9.113109 8.769899 33 Cd 5.970219 12.150670 9.102340 6.051186 10.302165 34 Te 5.142735 6.155830 5.164555 8.899749 6.615437 35 Te 5.172012 10.739866 8.882971 5.153211 8.769647 36 Cd 9.059956 11.945805 6.043590 6.041805 9.923420 37 Te 8.841304 10.440776 5.135527 5.116897 8.229726 16 17 18 19 20 16 Te 0.000000 17 H 7.723022 0.000000 18 Te 4.689541 8.958986 0.000000 19 H 7.725114 2.541689 8.582590 0.000000 20 Cd 5.592620 6.686792 2.964998 6.133915 0.000000 21 H 9.368322 3.097446 9.751607 1.754734 7.040904 22 Cd 2.958190 4.871430 5.518923 4.817624 4.712004 23 H 10.093278 4.688793 11.788744 3.495300 9.529415 24 Te 8.741477 8.749188 10.106334 10.867689 9.925833 25 Te 5.412121 7.554404 8.761274 9.101273 8.894003 26 Te 8.737893 10.146020 5.411770 10.711959 5.597467 27 Te 10.084177 10.070798 8.756069 11.641813 8.543697 28 Cd 5.587496 4.634344 8.459534 6.384915 7.611048 29 Cd 8.780968 6.355046 9.820125 8.663912 8.773213 30 Cd 9.815507 7.707142 8.762087 9.398878 7.568999 31 Cd 8.477640 7.801848 5.581718 8.266042 4.147838 32 Cd 2.882871 7.023662 7.083344 7.789280 7.366845 33 Cd 7.086508 9.470225 2.884740 9.412010 3.455370 34 Te 4.575821 4.892337 8.241872 5.530145 7.471375 35 Te 8.288088 8.349193 4.573666 7.904520 2.869408 36 Cd 9.913476 9.281308 9.929321 11.294672 9.547098 37 Te 11.029781 8.065990 11.023628 10.268711 9.823352 21 22 23 24 25 21 H 0.000000 22 Cd 6.471206 0.000000 23 H 3.577839 7.289693 0.000000 24 Te 11.652483 8.521865 13.105614 0.000000 25 Te 10.427920 5.583927 10.890011 4.668307 0.000000 26 Te 11.257526 8.854009 14.173275 8.744081 10.080054 27 Te 12.074028 9.903752 14.707864 5.411436 8.735743 28 Cd 7.588166 4.142109 8.143668 5.480723 2.971338 29 Cd 9.157960 7.581759 10.859290 2.972977 5.474998 30 Cd 9.564002 8.768638 12.329030 5.591954 8.467336 31 Cd 8.553197 7.607977 11.709431 8.756816 9.796344 32 Cd 9.383078 3.443999 9.655038 7.058109 2.870338 33 Cd 10.174052 7.327404 12.867851 9.926539 9.925370 34 Te 7.107909 2.872845 6.796686 8.225491 4.541933 35 Te 8.264589 7.475620 11.334302 11.063378 11.077830 36 Cd 11.795363 9.529875 13.933591 2.880681 7.064634 37 Te 10.372456 9.831384 12.631934 4.552116 8.207460 26 27 28 29 30 26 Te 0.000000 27 Te 4.678102 0.000000 28 Cd 9.794499 8.768324 0.000000 29 Cd 8.468395 5.594170 4.535553 0.000000 30 Cd 5.459636 2.971757 7.511260 4.148143 0.000000 31 Cd 2.969980 5.475540 8.643406 7.492793 4.503659 32 Cd 9.901598 9.901499 3.471758 7.243633 9.451281 33 Cd 2.875686 7.078418 9.447462 9.461084 7.230349 34 Te 11.058001 11.061410 2.901366 7.354667 9.793921 35 Te 4.545780 8.230335 9.786148 9.781617 7.326917 36 Cd 7.072900 2.881996 7.240909 3.467708 3.468358 37 Te 8.202965 4.553176 7.326583 2.889136 2.894398 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.446521 0.000000 33 Cd 3.471870 8.930899 0.000000 34 Te 9.785991 2.984492 9.946823 0.000000 35 Te 2.905748 9.966688 2.980678 10.104474 0.000000 36 Cd 7.227993 8.910004 8.930437 9.926272 9.924302 37 Te 7.299050 9.897350 9.896273 10.032712 10.007641 36 37 36 Cd 0.000000 37 Te 2.966459 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.172372 -0.040577 2.347530 2 16 0 1.170937 0.917955 4.830756 3 52 0 -0.360876 -0.037114 -1.612076 4 6 0 2.677916 -0.113976 5.336993 5 48 0 1.491492 1.995392 -2.517203 6 6 0 3.834636 0.782092 5.801065 7 48 0 0.310118 -2.761731 -2.337539 8 6 0 4.993174 -0.028142 6.346807 9 48 0 -3.164429 0.650448 -1.870853 10 8 0 6.103759 0.775502 6.570731 11 52 0 2.314041 2.167199 1.984588 12 8 0 5.000899 -1.243545 6.590738 13 52 0 1.064811 -2.862039 2.359148 14 52 0 -2.631196 0.745261 2.872180 15 1 0 2.328946 -0.760819 6.150456 16 52 0 4.326337 1.536782 -2.740303 17 1 0 2.973547 -0.761129 4.507775 18 52 0 1.015824 4.817779 -2.223238 19 1 0 4.200763 1.413376 4.982804 20 48 0 0.925773 4.341285 0.701835 21 1 0 3.501965 1.468966 6.591431 22 48 0 4.266816 1.060028 0.178610 23 1 0 6.847150 0.251016 6.948173 24 52 0 -1.418297 -4.980731 -1.773543 25 52 0 3.022139 -3.707715 -2.448107 26 52 0 -4.131718 3.326195 -1.471415 27 52 0 -5.264657 -1.208062 -1.267451 28 48 0 3.167410 -2.926510 0.415014 29 48 0 -1.142202 -4.176537 1.075253 30 48 0 -4.086242 -1.279661 1.459737 31 48 0 -2.987287 3.083218 1.258424 32 48 0 4.581576 -1.302026 -2.307906 33 48 0 -1.748068 4.933488 -1.405167 34 52 0 5.656573 -1.437002 0.472985 35 52 0 -1.533868 5.588225 1.494813 36 48 0 -3.890542 -3.726239 -0.990869 37 52 0 -3.895743 -4.126124 1.948509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112452 0.0109402 0.0080564 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3418.8046718639 Hartrees. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13279 LenP2D= 33219. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44279702 A.U. after 14 cycles Convg = 0.4274D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13279 LenP2D= 33219. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000381249 -0.000059140 -0.001188438 2 16 0.000123083 -0.000026342 0.000372691 3 52 0.000468493 0.000055431 0.000876513 4 6 -0.000235558 0.000393510 -0.000630438 5 48 0.000148385 -0.000007762 -0.000030123 6 6 -0.000080405 -0.000351172 0.000293093 7 48 -0.000074536 0.000227303 0.000237703 8 6 0.000150793 0.000105747 0.000157083 9 48 -0.000043003 -0.000163719 0.000281960 10 8 -0.000189313 -0.000078426 -0.000244696 11 52 -0.000026787 0.000176017 0.000350693 12 8 0.000003772 0.000018907 -0.000174343 13 52 0.000051723 -0.000059161 -0.000136638 14 52 -0.000008324 -0.000109628 0.000298729 15 1 0.000229536 -0.000000630 0.000214882 16 52 -0.000137732 -0.000060933 -0.000200853 17 1 0.000130243 -0.000151552 0.000073597 18 52 -0.000284788 -0.000117699 -0.000154446 19 1 -0.000078874 -0.000075673 -0.000139906 20 48 -0.000084268 0.000043098 0.000058880 21 1 0.000089148 0.000136873 0.000129304 22 48 0.000032802 0.000002792 0.000046486 23 1 0.000023890 0.000062957 0.000197456 24 52 0.000031343 -0.000181422 -0.000266270 25 52 0.000038716 -0.000205334 -0.000122814 26 52 0.000159465 0.000163121 -0.000180532 27 52 -0.000046394 0.000187277 -0.000256631 28 48 -0.000051398 -0.000039572 0.000135319 29 48 0.000110711 -0.000097872 0.000089166 30 48 -0.000018797 0.000115668 -0.000042962 31 48 0.000159636 0.000020350 -0.000277130 32 48 0.000067169 0.000150256 0.000313474 33 48 -0.000092334 0.000017779 0.000173865 34 52 0.000018045 0.000134338 -0.000397848 35 52 0.000021346 -0.000187509 -0.000039332 36 48 0.000194897 -0.000067426 0.000307065 37 52 -0.000419436 0.000029550 -0.000124559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188438 RMS 0.000231264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000744428 RMS 0.000109202 Search for a local minimum. Step number 28 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 DE= -7.57D-05 DEPred=-8.10D-05 R= 9.34D-01 SS= 1.41D+00 RLast= 2.09D-01 DXNew= 4.0092D+00 6.2805D-01 Trust test= 9.34D-01 RLast= 2.09D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00100 0.00232 0.00299 0.00396 0.00671 Eigenvalues --- 0.01145 0.01200 0.01291 0.01392 0.01454 Eigenvalues --- 0.01506 0.01647 0.01732 0.02124 0.02323 Eigenvalues --- 0.02396 0.02438 0.02618 0.02705 0.02772 Eigenvalues --- 0.02875 0.03243 0.03441 0.03576 0.03702 Eigenvalues --- 0.04479 0.04682 0.04868 0.04958 0.05165 Eigenvalues --- 0.05295 0.05307 0.05786 0.05903 0.05992 Eigenvalues --- 0.06189 0.06461 0.06530 0.06595 0.06664 Eigenvalues --- 0.06690 0.06828 0.06952 0.07022 0.07062 Eigenvalues --- 0.07198 0.07315 0.07376 0.07499 0.07522 Eigenvalues --- 0.07617 0.07652 0.07753 0.07811 0.07916 Eigenvalues --- 0.08101 0.08128 0.08198 0.08323 0.08423 Eigenvalues --- 0.08447 0.08510 0.08668 0.08938 0.09338 Eigenvalues --- 0.09372 0.09580 0.09937 0.10164 0.10548 Eigenvalues --- 0.11066 0.11158 0.11568 0.11987 0.12256 Eigenvalues --- 0.12507 0.12621 0.12858 0.12976 0.13249 Eigenvalues --- 0.13866 0.15388 0.15838 0.16068 0.16134 Eigenvalues --- 0.16736 0.17338 0.18882 0.19507 0.20371 Eigenvalues --- 0.22128 0.22227 0.22971 0.25179 0.25760 Eigenvalues --- 0.26347 0.28567 0.30024 0.36384 0.37252 Eigenvalues --- 0.37287 0.37451 0.47464 0.54539 0.82955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.41570145D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62281 -0.91203 0.11887 -0.15374 0.32408 Iteration 1 RMS(Cart)= 0.01747566 RMS(Int)= 0.00024534 Iteration 2 RMS(Cart)= 0.00029058 RMS(Int)= 0.00004333 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00004333 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.37238 -0.00023 -0.00244 -0.00378 -0.00622 5.36616 R2 7.55012 0.00074 -0.00905 0.03442 0.02544 7.57556 R3 5.85289 -0.00014 0.00167 -0.00317 -0.00156 5.85133 R4 5.59219 -0.00009 -0.00020 -0.00229 -0.00256 5.58963 R5 5.59078 0.00007 -0.00113 -0.00082 -0.00201 5.58877 R6 3.58159 0.00011 0.00080 0.00128 0.00208 3.58366 R7 5.47095 0.00000 0.00112 -0.00178 -0.00067 5.47027 R8 5.47697 0.00008 -0.00028 -0.00095 -0.00122 5.47575 R9 5.47682 0.00010 0.00100 0.00011 0.00110 5.47792 R10 2.90078 -0.00022 0.00025 0.00002 0.00027 2.90104 R11 2.07174 -0.00030 -0.00053 -0.00021 -0.00074 2.07100 R12 2.06474 -0.00005 -0.00034 0.00047 0.00014 2.06488 R13 5.44308 0.00004 -0.00093 0.00149 0.00057 5.44365 R14 5.43721 -0.00003 -0.00181 0.00076 -0.00105 5.43616 R15 2.86375 0.00013 0.00029 0.00001 0.00029 2.86404 R16 2.07192 -0.00013 -0.00036 -0.00013 -0.00049 2.07143 R17 2.07625 -0.00019 -0.00062 0.00052 -0.00010 2.07615 R18 5.42107 -0.00008 -0.00145 0.00017 -0.00127 5.41980 R19 5.43183 -0.00007 -0.00111 0.00005 -0.00105 5.43077 R20 2.62487 -0.00011 0.00021 -0.00023 -0.00002 2.62486 R21 2.34262 0.00001 -0.00008 -0.00002 -0.00010 2.34253 R22 5.42941 -0.00007 -0.00201 0.00085 -0.00115 5.42826 R23 5.42095 -0.00002 -0.00168 0.00135 -0.00033 5.42062 R24 1.86134 -0.00005 -0.00039 0.00028 -0.00012 1.86122 R25 5.44405 -0.00001 0.00020 -0.00081 -0.00060 5.44345 R26 5.44448 -0.00004 -0.00153 0.00023 -0.00131 5.44318 R27 5.41292 0.00006 0.00241 -0.00033 0.00206 5.41498 R28 5.42690 0.00011 0.00229 0.00005 0.00235 5.42925 R29 5.41546 0.00007 -0.00262 0.00044 -0.00220 5.41326 R30 5.41038 0.00002 0.00117 0.00004 0.00117 5.41155 R31 5.59017 0.00002 -0.00546 -0.00166 -0.00714 5.58303 R32 5.44784 0.00000 0.00292 0.00067 0.00360 5.45144 R33 5.60303 -0.00012 -0.00371 -0.00172 -0.00542 5.59761 R34 5.45137 -0.00014 0.00386 -0.00031 0.00356 5.45493 R35 5.42240 0.00009 0.00275 -0.00034 0.00244 5.42483 R36 5.42889 0.00007 0.00281 -0.00071 0.00212 5.43101 R37 5.61811 0.00008 -0.00148 -0.00116 -0.00263 5.61548 R38 5.44370 -0.00016 0.00341 -0.00053 0.00288 5.44658 R39 5.61502 0.00012 -0.00125 -0.00006 -0.00133 5.61368 R40 5.42415 -0.00010 0.00163 0.00009 0.00173 5.42588 R41 5.61245 0.00007 0.00048 -0.00094 -0.00049 5.61196 R42 5.43426 -0.00026 0.00325 -0.00081 0.00245 5.43671 R43 5.61581 0.00010 -0.00122 -0.00183 -0.00306 5.61274 R44 5.44618 -0.00026 0.00374 -0.00076 0.00299 5.44917 R45 5.48279 0.00015 0.00189 -0.00006 0.00185 5.48464 R46 5.45968 0.00015 0.00234 -0.00075 0.00161 5.46129 R47 5.46962 0.00012 0.00174 -0.00060 0.00116 5.47078 R48 5.49107 -0.00003 -0.00001 -0.00071 -0.00071 5.49036 A1 2.71952 -0.00017 -0.00002 -0.00120 -0.00126 2.71826 A2 1.18007 -0.00009 -0.00023 0.00193 0.00167 1.18174 A3 1.78453 0.00010 -0.00140 0.00274 0.00143 1.78596 A4 1.65931 0.00006 -0.00288 0.00264 -0.00020 1.65911 A5 1.54633 -0.00008 0.00066 -0.00301 -0.00233 1.54400 A6 1.61578 0.00002 0.00345 -0.00183 0.00160 1.61738 A7 1.61986 -0.00001 0.00096 -0.00292 -0.00198 1.61788 A8 2.06185 -0.00002 -0.00038 -0.00043 -0.00056 2.06130 A9 2.07911 0.00003 0.00050 0.00047 0.00120 2.08031 A10 2.13926 -0.00001 -0.00135 0.00060 -0.00042 2.13883 A11 1.90605 0.00018 0.00164 0.00132 0.00296 1.90902 A12 1.79780 -0.00007 -0.00100 -0.00366 -0.00469 1.79311 A13 1.78887 -0.00006 0.00078 -0.00360 -0.00285 1.78602 A14 1.79036 -0.00008 -0.00069 -0.00427 -0.00496 1.78540 A15 2.01928 0.00005 -0.00016 0.00250 0.00247 2.02175 A16 2.00917 0.00007 0.00073 0.00293 0.00375 2.01291 A17 2.00934 0.00003 -0.00030 0.00277 0.00260 2.01194 A18 1.94129 -0.00025 -0.00135 0.00005 -0.00127 1.94002 A19 1.84039 0.00012 0.00134 0.00042 0.00177 1.84216 A20 1.91231 -0.00005 -0.00210 -0.00007 -0.00214 1.91017 A21 1.93902 0.00009 0.00157 -0.00146 0.00012 1.93914 A22 1.95121 0.00010 -0.00083 0.00044 -0.00035 1.95086 A23 1.87526 0.00000 0.00143 0.00064 0.00206 1.87732 A24 2.14380 -0.00003 -0.00013 0.00040 0.00027 2.14407 A25 2.15429 -0.00009 -0.00054 0.00017 -0.00040 2.15389 A26 1.90372 0.00010 0.00087 0.00051 0.00142 1.90514 A27 1.95288 -0.00007 -0.00019 -0.00020 -0.00038 1.95250 A28 1.94133 0.00008 -0.00010 0.00048 0.00039 1.94172 A29 1.93292 0.00003 0.00023 -0.00027 -0.00003 1.93288 A30 1.89791 0.00000 -0.00038 0.00061 0.00023 1.89815 A31 1.88249 0.00003 0.00023 -0.00030 -0.00006 1.88243 A32 1.85253 -0.00007 0.00020 -0.00034 -0.00015 1.85238 A33 2.13942 -0.00007 -0.00089 0.00003 -0.00083 2.13858 A34 2.13821 -0.00002 -0.00107 0.00030 -0.00075 2.13746 A35 1.89807 0.00004 -0.00082 0.00013 -0.00063 1.89744 A36 1.93903 0.00010 -0.00006 0.00024 0.00019 1.93922 A37 2.21407 0.00010 -0.00003 0.00012 0.00009 2.21416 A38 2.13004 -0.00020 0.00009 -0.00037 -0.00027 2.12976 A39 2.13436 -0.00006 0.00018 0.00024 0.00045 2.13481 A40 2.13618 -0.00002 0.00017 0.00022 0.00043 2.13661 A41 1.90460 0.00003 -0.00107 0.00140 0.00040 1.90500 A42 1.93600 -0.00013 0.00041 -0.00052 -0.00012 1.93588 A43 1.83061 -0.00001 -0.00082 0.00181 0.00095 1.83156 A44 1.84232 0.00008 -0.00024 0.00289 0.00259 1.84492 A45 1.91508 0.00015 0.00313 0.00132 0.00451 1.91959 A46 1.81333 0.00002 -0.00348 0.00131 -0.00219 1.81115 A47 1.77511 -0.00003 -0.00284 0.00052 -0.00232 1.77279 A48 1.82387 0.00005 0.00007 0.00098 0.00114 1.82501 A49 1.77834 0.00000 0.00030 0.00238 0.00264 1.78098 A50 1.80782 -0.00003 -0.00084 0.00215 0.00126 1.80908 A51 1.80909 0.00019 0.00455 0.00223 0.00685 1.81595 A52 1.50017 0.00009 0.00160 0.00081 0.00243 1.50260 A53 1.80524 0.00003 0.00138 0.00037 0.00176 1.80700 A54 1.26095 0.00003 -0.00133 0.00105 -0.00027 1.26068 A55 1.51895 0.00008 0.00057 0.00056 0.00113 1.52007 A56 1.79950 0.00008 0.00193 0.00037 0.00231 1.80180 A57 1.26357 0.00000 -0.00067 0.00060 -0.00005 1.26351 A58 2.14828 -0.00007 -0.00189 -0.00080 -0.00272 2.14556 A59 2.23696 0.00011 0.00182 0.00076 0.00261 2.23957 A60 1.80167 0.00000 0.00024 0.00005 0.00029 1.80196 A61 2.17757 -0.00010 -0.00282 -0.00102 -0.00387 2.17370 A62 2.21139 -0.00009 0.00069 0.00002 0.00073 2.21212 A63 1.80437 0.00020 0.00223 0.00032 0.00256 1.80693 A64 1.49392 0.00017 0.00305 0.00166 0.00472 1.49864 A65 1.80662 0.00005 0.00177 0.00041 0.00219 1.80881 A66 1.26773 0.00001 -0.00052 0.00042 -0.00008 1.26765 A67 1.49326 0.00008 0.00199 0.00092 0.00292 1.49618 A68 1.80790 0.00004 0.00222 0.00068 0.00292 1.81082 A69 1.27241 0.00004 -0.00150 0.00104 -0.00045 1.27196 A70 1.49258 0.00014 0.00158 0.00046 0.00205 1.49463 A71 1.81797 0.00006 0.00114 0.00030 0.00145 1.81942 A72 1.27150 -0.00002 -0.00163 0.00065 -0.00097 1.27053 A73 1.48903 0.00017 0.00253 0.00104 0.00358 1.49261 A74 1.81027 0.00000 0.00093 0.00018 0.00115 1.81142 A75 1.26800 -0.00001 -0.00099 0.00021 -0.00077 1.26723 A76 2.24469 0.00000 0.00009 -0.00018 -0.00014 2.24455 A77 2.22011 -0.00014 0.00065 0.00073 0.00138 2.22149 A78 1.76825 0.00016 0.00100 -0.00019 0.00082 1.76907 A79 2.24411 -0.00011 -0.00108 -0.00103 -0.00217 2.24194 A80 2.20102 0.00006 0.00188 0.00221 0.00414 2.20516 A81 1.77812 0.00010 0.00069 -0.00063 0.00007 1.77819 A82 2.26091 -0.00018 -0.00427 -0.00164 -0.00595 2.25496 A83 2.18737 0.00008 0.00257 0.00096 0.00354 2.19092 A84 1.77702 0.00012 0.00163 0.00007 0.00173 1.77875 A85 2.25597 -0.00013 -0.00405 -0.00115 -0.00523 2.25074 A86 2.20920 0.00013 0.00336 0.00064 0.00400 2.21319 A87 1.76908 0.00002 0.00070 0.00008 0.00081 1.76989 A88 2.44945 0.00002 -0.00330 0.00076 -0.00251 2.44695 A89 2.44218 0.00001 -0.00278 0.00116 -0.00158 2.44061 A90 1.59995 -0.00008 -0.00325 -0.00046 -0.00365 1.59629 A91 1.60245 -0.00015 -0.00195 -0.00006 -0.00197 1.60048 A92 2.43971 0.00009 -0.00221 0.00142 -0.00074 2.43896 A93 1.59965 -0.00020 -0.00378 -0.00064 -0.00436 1.59528 D1 -1.75582 0.00017 -0.00026 0.00186 0.00161 -1.75421 D2 -1.56497 0.00023 0.00613 0.00326 0.00939 -1.55558 D3 0.45306 0.00017 0.00638 0.00191 0.00836 0.46142 D4 2.63316 0.00020 0.00418 0.00412 0.00822 2.64138 D5 0.16588 0.00003 0.00579 0.00130 0.00707 0.17295 D6 2.26837 0.00003 0.00567 0.00118 0.00683 2.27520 D7 -1.92610 0.00001 0.00554 0.00120 0.00671 -1.91939 D8 -0.01049 -0.00002 -0.00009 -0.00015 -0.00024 -0.01074 D9 2.09200 -0.00001 -0.00021 -0.00027 -0.00048 2.09152 D10 -2.10247 -0.00004 -0.00034 -0.00025 -0.00061 -2.10307 D11 -2.07180 0.00001 0.00001 0.00038 0.00041 -2.07139 D12 0.03069 0.00001 -0.00011 0.00026 0.00017 0.03086 D13 2.11941 -0.00002 -0.00024 0.00028 0.00005 2.11946 D14 2.06808 0.00002 0.00066 0.00019 0.00086 2.06895 D15 -2.11261 0.00002 0.00054 0.00007 0.00063 -2.11198 D16 -0.02389 -0.00001 0.00041 0.00009 0.00050 -0.02339 D17 -2.03689 0.00015 0.00387 0.00260 0.00648 -2.03042 D18 2.22376 -0.00004 0.00074 -0.00093 -0.00014 2.22361 D19 1.02689 0.00010 0.00130 0.00182 0.00310 1.02999 D20 -0.99565 -0.00010 -0.00183 -0.00171 -0.00351 -0.99916 D21 2.63561 0.00008 0.00565 -0.00186 0.00368 2.63929 D22 0.61308 -0.00012 0.00251 -0.00539 -0.00294 0.61014 D23 -0.58645 0.00015 -0.00012 0.00683 0.00667 -0.57977 D24 -2.60898 -0.00004 -0.00326 0.00331 0.00006 -2.60893 D25 -1.88331 0.00012 -0.00272 0.00127 -0.00153 -1.88485 D26 2.50896 0.00007 -0.00094 -0.00035 -0.00135 2.50761 D27 0.92263 -0.00002 -0.00113 0.00038 -0.00078 0.92185 D28 -0.96828 -0.00007 0.00065 -0.00124 -0.00059 -0.96887 D29 -0.64447 0.00006 -0.00381 0.00479 0.00103 -0.64343 D30 -2.53538 0.00001 -0.00204 0.00317 0.00122 -2.53416 D31 2.58055 -0.00002 0.00198 -0.00422 -0.00214 2.57840 D32 0.68963 -0.00007 0.00376 -0.00583 -0.00196 0.68768 D33 -2.58750 -0.00005 0.00162 0.00058 0.00222 -2.58528 D34 1.82121 -0.00025 -0.00318 -0.00320 -0.00635 1.81486 D35 0.95351 0.00012 0.00232 0.00197 0.00429 0.95780 D36 -0.92096 -0.00008 -0.00248 -0.00181 -0.00428 -0.92524 D37 2.52363 0.00002 0.00360 -0.00308 0.00057 2.52420 D38 0.64915 -0.00017 -0.00120 -0.00686 -0.00800 0.64115 D39 -0.70218 0.00011 -0.00214 0.00597 0.00370 -0.69848 D40 -2.57665 -0.00009 -0.00694 0.00219 -0.00487 -2.58152 D41 2.33082 0.00011 0.03257 -0.00440 0.02816 2.35898 D42 -1.84874 0.00016 0.03458 -0.00588 0.02869 -1.82006 D43 0.16466 0.00020 0.03590 -0.00494 0.03099 0.19565 D44 1.35320 -0.00002 -0.00035 0.00159 0.00125 1.35445 D45 -1.31932 0.00001 -0.00118 -0.00149 -0.00266 -1.32199 D46 -0.58325 0.00008 -0.00057 0.00700 0.00641 -0.57684 D47 3.02741 0.00010 -0.00140 0.00392 0.00250 3.02991 D48 -2.99610 -0.00012 -0.00148 -0.00438 -0.00580 -3.00190 D49 0.61456 -0.00009 -0.00230 -0.00746 -0.00972 0.60485 D50 1.28542 -0.00008 -0.00353 0.00012 -0.00341 1.28202 D51 -1.31995 0.00002 0.00287 -0.00100 0.00187 -1.31808 D52 -3.05608 -0.00018 -0.00435 -0.00534 -0.00965 -3.06572 D53 0.62174 -0.00008 0.00205 -0.00645 -0.00437 0.61737 D54 -0.64330 0.00004 -0.00297 0.00611 0.00304 -0.64026 D55 3.03451 0.00014 0.00343 0.00499 0.00832 3.04283 D56 1.31546 -0.00004 -0.00038 0.00252 0.00216 1.31762 D57 -1.29048 0.00008 0.00129 -0.00219 -0.00092 -1.29141 D58 -0.62285 0.00006 0.00094 0.00813 0.00906 -0.61379 D59 3.05440 0.00017 0.00261 0.00342 0.00597 3.06037 D60 -3.03989 -0.00014 -0.00006 -0.00307 -0.00303 -3.04292 D61 0.63736 -0.00003 0.00160 -0.00778 -0.00612 0.63124 D62 3.03645 0.00009 0.00922 0.00430 0.01352 3.04997 D63 -1.12016 0.00010 0.00854 0.00529 0.01383 -1.10633 D64 0.93553 0.00008 0.00887 0.00501 0.01388 0.94941 D65 0.99202 0.00004 0.00737 0.00467 0.01204 1.00406 D66 3.11859 0.00005 0.00669 0.00567 0.01236 3.13095 D67 -1.10891 0.00003 0.00701 0.00538 0.01240 -1.09650 D68 -1.10278 -0.00008 0.00504 0.00456 0.00958 -1.09320 D69 1.02379 -0.00007 0.00436 0.00555 0.00990 1.03368 D70 3.07948 -0.00009 0.00468 0.00526 0.00994 3.08942 D71 -1.07839 -0.00003 0.00009 -0.00367 -0.00361 -1.08200 D72 0.15486 0.00002 -0.00106 -0.00242 -0.00349 0.15137 D73 1.65258 -0.00009 0.00050 -0.00106 -0.00057 1.65201 D74 2.88583 -0.00004 -0.00066 0.00020 -0.00045 2.88538 D75 1.05353 0.00005 0.00137 0.00341 0.00481 1.05834 D76 -0.18837 0.00003 0.00219 0.00269 0.00488 -0.18349 D77 -1.67445 0.00009 0.00084 0.00071 0.00156 -1.67289 D78 -2.91634 0.00008 0.00166 -0.00001 0.00163 -2.91472 D79 2.98251 0.00005 0.01095 -0.00566 0.00529 2.98780 D80 -0.16960 0.00000 0.01232 -0.00636 0.00596 -0.16364 D81 0.83119 -0.00001 0.01145 -0.00657 0.00489 0.83608 D82 -2.32091 -0.00006 0.01282 -0.00727 0.00555 -2.31536 D83 -1.17060 0.00007 0.01130 -0.00633 0.00497 -1.16562 D84 1.96048 0.00001 0.01267 -0.00703 0.00564 1.96612 D85 -1.03172 0.00002 0.00374 -0.00208 0.00165 -1.03007 D86 0.20663 0.00007 0.00376 -0.00124 0.00253 0.20916 D87 1.63752 -0.00008 -0.00200 -0.00104 -0.00302 1.63450 D88 2.87587 -0.00004 -0.00198 -0.00021 -0.00214 2.87373 D89 1.02645 0.00004 -0.00306 0.00277 -0.00028 1.02616 D90 -0.21637 -0.00002 -0.00170 0.00153 -0.00016 -0.21653 D91 -1.64319 0.00016 0.00261 0.00182 0.00441 -1.63877 D92 -2.88601 0.00010 0.00398 0.00059 0.00453 -2.88147 D93 3.11485 0.00014 -0.00221 0.00524 0.00303 3.11788 D94 -0.01682 0.00019 -0.00350 0.00590 0.00240 -0.01442 D95 -1.03192 -0.00001 0.00105 -0.00473 -0.00370 -1.03562 D96 0.20807 0.00000 -0.00038 -0.00396 -0.00435 0.20372 D97 1.63600 -0.00012 -0.00013 -0.00083 -0.00096 1.63504 D98 2.87600 -0.00011 -0.00156 -0.00006 -0.00162 2.87438 D99 1.03797 -0.00002 -0.00161 0.00449 0.00290 1.04087 D100 -0.19865 -0.00006 -0.00114 0.00401 0.00287 -0.19578 D101 -1.62936 0.00011 -0.00043 0.00058 0.00016 -1.62920 D102 -2.86599 0.00007 0.00004 0.00010 0.00013 -2.86585 D103 -1.70821 -0.00012 0.00030 -0.00330 -0.00300 -1.71121 D104 0.89697 0.00000 0.00075 -0.00329 -0.00255 0.89442 D105 0.26336 0.00003 0.00096 0.00153 0.00247 0.26584 D106 2.86854 0.00015 0.00141 0.00153 0.00292 2.87146 D107 1.68666 0.00007 0.00012 0.00210 0.00226 1.68892 D108 -0.93705 -0.00001 -0.00073 0.00386 0.00317 -0.93388 D109 -0.27731 -0.00003 -0.00018 -0.00204 -0.00220 -0.27951 D110 -2.90102 -0.00011 -0.00102 -0.00029 -0.00130 -2.90231 D111 -1.67947 0.00005 0.00063 -0.00231 -0.00168 -1.68115 D112 1.06312 0.00015 0.00746 -0.00096 0.00649 1.06961 D113 0.17498 0.00004 -0.00354 -0.00097 -0.00456 0.17042 D114 2.91758 0.00014 0.00328 0.00038 0.00361 2.92119 D115 1.70130 0.00001 -0.00106 0.00324 0.00217 1.70347 D116 -1.00747 -0.00016 -0.00645 0.00143 -0.00503 -1.01250 D117 -0.18146 -0.00001 0.00357 0.00136 0.00496 -0.17650 D118 -2.89023 -0.00019 -0.00183 -0.00045 -0.00223 -2.89246 D119 -1.68801 -0.00004 0.00025 -0.00199 -0.00179 -1.68979 D120 1.02739 0.00005 0.00047 -0.00410 -0.00368 1.02370 D121 0.18548 -0.00002 0.00076 0.00174 0.00248 0.18796 D122 2.90087 0.00008 0.00098 -0.00037 0.00058 2.90146 D123 1.67100 0.00006 0.00080 0.00235 0.00320 1.67420 D124 -1.07624 -0.00001 0.00059 0.00398 0.00461 -1.07163 D125 -0.18028 0.00002 -0.00068 -0.00163 -0.00229 -0.18258 D126 -2.92753 -0.00005 -0.00089 0.00000 -0.00087 -2.92840 D127 -0.45360 0.00005 0.00000 0.00149 0.00148 -0.45212 D128 2.26775 0.00006 0.00066 0.00009 0.00074 2.26850 D129 -2.29487 0.00005 -0.00111 0.00155 0.00043 -2.29444 D130 0.42649 0.00006 -0.00046 0.00015 -0.00031 0.42618 D131 0.38051 -0.00020 -0.00008 -0.00490 -0.00498 0.37553 D132 1.79805 -0.00011 0.00078 -0.00384 -0.00305 1.79501 D133 0.46956 -0.00004 -0.00081 -0.00061 -0.00141 0.46814 D134 -2.24657 -0.00017 -0.00177 -0.00088 -0.00265 -2.24922 D135 2.29783 0.00002 0.00113 -0.00049 0.00065 2.29847 D136 -0.41830 -0.00011 0.00017 -0.00076 -0.00059 -0.41889 D137 -0.35880 0.00010 -0.00010 0.00289 0.00280 -0.35601 D138 -1.79955 0.00004 0.00015 0.00226 0.00240 -1.79715 D139 -1.04723 -0.00002 0.00108 0.00093 0.00200 -1.04523 D140 1.63892 0.00006 0.00082 0.00068 0.00146 1.64039 D141 1.06383 0.00017 0.00024 -0.00228 -0.00204 1.06179 D142 -1.64649 0.00015 0.00069 -0.00050 0.00021 -1.64628 D143 -0.50723 0.00001 -0.00259 -0.00099 -0.00358 -0.51082 D144 2.28076 0.00016 0.00218 0.00109 0.00326 2.28402 D145 -2.35102 0.00002 -0.00350 -0.00078 -0.00429 -2.35531 D146 0.43698 0.00017 0.00127 0.00131 0.00255 0.43953 D147 0.36745 -0.00022 -0.00584 -0.00388 -0.00971 0.35773 D148 1.77968 -0.00005 -0.00330 -0.00210 -0.00538 1.77430 D149 0.51564 -0.00004 0.00275 0.00056 0.00331 0.51894 D150 -2.30490 -0.00007 -0.00273 -0.00070 -0.00343 -2.30834 D151 2.36023 -0.00002 0.00468 0.00080 0.00547 2.36570 D152 -0.46031 -0.00006 -0.00080 -0.00047 -0.00127 -0.46157 D153 -0.35018 0.00020 0.00140 0.00532 0.00672 -0.34347 D154 -1.76262 0.00012 0.00045 0.00425 0.00469 -1.75792 D155 -0.50772 -0.00002 -0.00055 0.00138 0.00084 -0.50688 D156 2.31373 0.00007 0.00041 0.00023 0.00065 2.31438 D157 -2.36337 -0.00003 -0.00149 0.00134 -0.00015 -2.36352 D158 0.45808 0.00005 -0.00053 0.00019 -0.00035 0.45773 D159 0.34900 -0.00012 -0.00077 -0.00234 -0.00311 0.34589 D160 1.75688 0.00001 0.00005 -0.00175 -0.00169 1.75520 D161 0.50180 0.00001 0.00021 -0.00171 -0.00150 0.50030 D162 -2.28799 -0.00008 -0.00050 -0.00024 -0.00076 -2.28875 D163 2.35111 -0.00005 0.00050 -0.00191 -0.00139 2.34972 D164 -0.43868 -0.00014 -0.00021 -0.00045 -0.00065 -0.43933 D165 -0.37140 0.00022 0.00459 0.00259 0.00717 -0.36423 D166 -1.77709 0.00003 0.00246 0.00146 0.00391 -1.77318 D167 -1.15341 -0.00025 -0.00519 -0.00034 -0.00554 -1.15895 D168 1.67342 -0.00018 0.00004 0.00067 0.00069 1.67411 D169 1.13476 0.00015 0.00247 -0.00014 0.00238 1.13714 D170 -1.66515 0.00005 -0.00131 -0.00129 -0.00255 -1.66770 D171 -1.14171 -0.00008 0.00174 0.00286 0.00461 -1.13710 D172 1.66811 -0.00007 0.00059 0.00079 0.00135 1.66946 D173 1.15451 0.00003 -0.00140 -0.00147 -0.00288 1.15163 D174 -1.67878 0.00002 -0.00047 0.00008 -0.00038 -1.67917 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.096830 0.001800 NO RMS Displacement 0.017498 0.001200 NO Predicted change in Energy=-2.590327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.995802 -0.198545 -1.350882 2 16 0 -4.704593 -0.579936 -4.149694 3 52 0 -3.759356 0.020386 2.456199 4 6 0 -4.643643 1.108073 -5.011797 5 48 0 -0.877030 -0.042245 2.195771 6 6 0 -3.522729 1.154838 -6.059699 7 48 0 -4.893852 2.538952 3.331455 8 6 0 -3.539912 2.449546 -6.847373 9 48 0 -4.950429 -2.347797 3.629245 10 8 0 -2.410930 2.562662 -7.648601 11 52 0 -2.025894 -0.267719 -2.224098 12 8 0 -4.421462 3.320803 -6.826891 13 52 0 -6.345507 2.429629 -1.208714 14 52 0 -6.422838 -2.747131 -0.887428 15 1 0 -5.626626 1.234719 -5.479513 16 52 0 0.669233 2.251089 1.390873 17 1 0 -4.531150 1.895365 -4.262474 18 52 0 0.608923 -2.435055 1.611176 19 1 0 -2.537580 1.039163 -5.593163 20 48 0 -0.922180 -2.586926 -0.920001 21 1 0 -3.622014 0.325204 -6.773057 22 48 0 -0.840164 2.125599 -1.145764 23 1 0 -2.435423 3.394571 -8.175273 24 52 0 -7.693383 2.868617 3.860192 25 52 0 -3.797218 5.078568 2.552537 26 52 0 -3.908418 -4.983399 3.161125 27 52 0 -7.753725 -2.533463 4.208194 28 48 0 -4.305953 4.192154 -0.236749 29 48 0 -8.103963 2.054076 1.032075 30 48 0 -8.147203 -2.077423 1.299774 31 48 0 -4.429949 -4.433308 0.289777 32 48 0 -1.254532 4.400716 1.403900 33 48 0 -1.360551 -4.524743 1.906118 34 52 0 -1.772992 4.819849 -1.507075 35 52 0 -1.926797 -5.276098 -0.920652 36 48 0 -8.703630 0.169340 3.880234 37 52 0 -10.141727 0.020869 1.288251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.839650 0.000000 3 Te 4.008815 6.700126 0.000000 4 C 3.903019 1.896394 7.598420 0.000000 5 Cd 5.437598 7.429959 2.894745 8.213382 0.000000 6 C 5.116106 2.838021 8.594387 1.535166 8.751315 7 Cd 5.424811 8.107459 2.897643 8.468759 4.907873 8 C 6.272433 4.220393 9.617974 2.527274 9.750817 9 Cd 5.424298 7.981082 2.898790 9.311539 4.895202 10 O 7.346230 5.232510 10.506588 3.748810 10.298061 11 Te 3.096393 3.313734 4.999308 4.064072 4.572305 12 O 6.534703 4.739548 9.874558 2.870559 10.260679 13 Te 2.957907 4.516574 5.091582 4.371074 6.899631 14 Te 2.957450 4.276854 5.092457 5.919337 6.897718 15 H 4.415628 2.431365 8.242379 1.095925 9.115881 16 Te 6.753559 8.221350 5.071820 8.398055 2.880655 17 H 3.616314 2.483931 7.017960 1.092688 7.669149 18 Te 6.722256 8.053730 5.081842 9.165533 2.876691 19 H 5.056849 3.066110 8.205051 2.185918 8.037062 20 Cd 4.741774 5.363355 5.123121 6.651699 4.023118 21 H 5.617970 2.978806 9.235309 2.181433 9.386684 22 Cd 4.765821 5.592614 5.091929 5.517973 3.983311 23 H 8.126398 6.095172 11.232369 4.484629 11.036252 24 Te 6.621158 9.218659 5.055708 9.545293 7.596451 25 Te 6.672422 8.818271 5.059241 8.584894 5.905717 26 Te 6.665991 8.571608 5.055393 10.219747 5.876753 27 Te 6.630333 9.108665 5.054366 10.389496 7.585838 28 Cd 4.582077 6.184084 4.995437 5.694442 5.966976 29 Cd 4.518125 6.733830 5.003962 7.028308 7.614283 30 Cd 4.526311 6.617457 4.999132 7.890389 7.602643 31 Cd 4.576589 5.884965 4.997846 7.671978 5.961332 32 Cd 6.537518 8.219017 5.154491 7.967983 4.528738 33 Cd 6.522200 7.963479 5.168660 9.506043 4.517796 34 Te 5.966170 6.688453 6.533608 5.856705 6.176874 35 Te 5.948565 6.340095 6.543251 8.054586 6.181207 36 Cd 6.422453 9.001859 5.147418 9.820027 8.008611 37 Te 5.787375 7.713277 6.488356 8.432173 9.309253 6 7 8 9 10 6 C 0.000000 7 Cd 9.591117 0.000000 8 C 1.515584 10.268870 0.000000 9 Cd 10.401078 4.896141 11.608772 0.000000 10 O 2.396388 11.257313 1.389015 12.559916 0.000000 11 Te 4.356147 6.853230 5.572293 6.865950 6.130623 12 O 2.467329 10.199335 1.239612 11.905613 2.300484 13 Te 5.755451 4.767850 6.298113 6.940885 7.547896 14 Te 7.098478 6.933934 8.416511 4.767367 9.486979 15 H 2.183891 8.937066 2.775107 9.811276 4.099887 16 Te 8.618894 5.898868 9.253377 7.598728 9.554924 17 H 2.189819 7.629778 2.823362 8.969919 4.050491 18 Te 9.423386 7.614503 10.612221 5.914949 10.947154 19 H 1.096154 9.351481 2.137029 10.116627 2.561624 20 Cd 6.868780 7.753947 8.206845 6.081087 8.602830 21 H 1.098649 10.422064 2.127227 10.822084 2.690635 22 Cd 5.682014 6.053820 6.316797 7.726983 6.704120 23 H 3.267154 11.797490 1.968829 13.365878 0.984914 24 Te 10.896588 2.868033 11.492558 5.898144 12.666896 25 Te 9.467924 2.873842 9.764029 7.592107 10.597867 26 Te 11.083785 7.588535 12.472149 2.872511 13.267844 27 Te 11.701902 5.888713 12.837919 2.868470 13.967804 28 Cd 6.614036 3.976277 6.879233 7.624449 7.821887 29 Cd 8.490559 3.978325 9.114421 6.005544 10.393432 30 Cd 9.273355 6.001912 10.396951 3.964707 11.597786 31 Cd 8.506836 7.620986 9.955137 3.971436 10.772088 32 Cd 8.449009 4.519545 8.781431 8.009635 9.309323 33 Cd 10.019326 8.025684 11.402365 4.538226 11.942666 34 Te 6.100841 6.193031 6.104025 9.372995 6.574208 35 Te 8.385328 9.378638 9.869840 6.198295 10.341462 36 Cd 11.252343 4.520025 12.122083 4.526090 13.350660 37 Te 9.954366 6.168924 10.755037 6.167690 12.086905 11 12 13 14 15 11 Te 0.000000 12 O 6.308878 0.000000 13 Te 5.192855 6.005002 0.000000 14 Te 5.221809 8.723678 5.187296 0.000000 15 H 5.081370 2.760361 4.492696 6.129953 0.000000 16 Te 5.164893 9.725796 7.483068 8.970526 9.374063 17 H 3.887186 2.936008 3.592044 6.043359 1.765702 18 Te 5.133122 11.385766 8.943211 7.469008 10.130508 19 H 3.649707 3.205773 5.971356 7.181587 3.097315 20 Cd 2.880551 9.057460 7.393352 5.503087 7.584585 21 H 4.857178 3.100908 6.542777 7.205865 2.553222 22 Cd 2.880404 6.821247 5.514090 7.414613 6.518072 23 H 6.999755 2.401651 8.046913 10.331151 4.702750 24 Te 8.886823 11.185870 5.263392 7.462627 9.704185 25 Te 7.384891 9.563110 5.259055 8.942527 9.090419 26 Te 7.401497 12.999363 8.943594 5.264407 10.783221 27 Te 8.905955 12.928632 7.480525 5.270889 10.610156 28 Cd 5.388756 6.648501 2.865482 7.284110 6.162562 29 Cd 7.275735 8.770904 2.873038 5.437118 7.014936 30 Cd 7.291305 10.443404 5.463711 2.864576 7.955019 31 Cd 5.426894 10.524888 7.281122 2.863671 8.175773 32 Cd 5.962521 8.884908 6.052187 9.113358 8.747578 33 Cd 5.968553 12.132074 9.105781 6.049013 10.291664 34 Te 5.144068 6.128783 5.168178 8.903045 6.594233 35 Te 5.176162 10.724445 8.887418 5.158601 8.767136 36 Cd 9.057928 11.954548 6.047069 6.036424 9.909988 37 Te 8.847974 10.462625 5.142786 5.121087 8.225704 16 17 18 19 20 16 Te 0.000000 17 H 7.689659 0.000000 18 Te 4.691708 8.925954 0.000000 19 H 7.780050 2.545218 8.594951 0.000000 20 Cd 5.592775 6.654901 2.962128 6.131596 0.000000 21 H 9.421973 3.097573 9.788525 1.754390 7.073038 22 Cd 2.954413 4.836348 5.522693 4.882717 4.718642 23 H 10.122134 4.685050 11.790979 3.496524 9.524032 24 Te 8.741408 8.770670 10.105211 10.922231 9.922821 25 Te 5.412327 7.557500 8.760980 9.179101 8.892927 26 Te 8.742225 10.139773 5.413203 10.713916 5.596096 27 Te 10.088382 10.087206 8.757173 11.663551 8.542321 28 Cd 5.582953 4.640303 8.455220 6.462172 7.607409 29 Cd 8.782740 6.389244 9.818455 8.712545 8.770833 30 Cd 9.822111 7.732883 8.768958 9.417726 7.575483 31 Cd 8.479106 7.796494 5.579368 8.254573 4.144530 32 Cd 2.884777 7.008624 7.088244 7.867982 7.371440 33 Cd 7.092066 9.451032 2.886626 9.411783 3.454599 34 Te 4.578328 4.873630 8.248069 5.619101 7.478560 35 Te 8.291023 8.329483 4.572916 7.879589 2.870697 36 Cd 9.918728 9.310878 9.932530 11.336755 9.549357 37 Te 11.039079 8.111896 11.032331 10.306009 9.832447 21 22 23 24 25 21 H 0.000000 22 Cd 6.530431 0.000000 23 H 3.577041 7.319094 0.000000 24 Te 11.666661 8.519289 13.144398 0.000000 25 Te 10.468613 5.580468 10.944233 4.666256 0.000000 26 Te 11.267265 8.860097 14.173003 8.744644 10.080968 27 Te 12.076046 9.908030 14.723321 5.413614 8.737172 28 Cd 7.625247 4.136261 8.194827 5.478262 2.970632 29 Cd 9.164985 7.583593 10.895161 2.971582 5.477902 30 Cd 9.561410 8.777179 12.342758 5.587934 8.467585 31 Cd 8.554520 7.613579 11.700893 8.758766 9.797766 32 Cd 9.438082 3.442186 9.703989 7.059710 2.871254 33 Cd 10.196288 7.335655 12.864888 9.928995 9.928685 34 Te 7.165981 2.873969 6.850920 8.225928 4.543663 35 Te 8.276411 7.484421 11.316745 11.065549 11.080642 36 Cd 11.804225 9.535287 13.965235 2.882204 7.066554 37 Te 10.372269 9.842428 12.662041 4.551806 8.211671 26 27 28 29 30 26 Te 0.000000 27 Te 4.678132 0.000000 28 Cd 9.792566 8.768043 0.000000 29 Cd 8.465312 5.590699 4.539402 0.000000 30 Cd 5.465951 2.970135 7.511571 4.140389 0.000000 31 Cd 2.969719 5.478220 8.642407 7.492365 4.515337 32 Cd 9.909216 9.908906 3.470793 7.249806 9.459707 33 Cd 2.876984 7.080779 9.447305 9.461418 7.239867 34 Te 11.065975 11.068183 2.902348 7.360569 9.802109 35 Te 4.546801 8.232873 9.786516 9.782738 7.338614 36 Cd 7.075443 2.883578 7.243766 3.467541 3.466458 37 Te 8.210024 4.555572 7.333587 2.889989 2.895011 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.453281 0.000000 33 Cd 3.470177 8.940206 0.000000 34 Te 9.793314 2.986344 9.956977 0.000000 35 Te 2.905375 9.974779 2.979228 10.114133 0.000000 36 Cd 7.234646 8.917726 8.936015 9.933986 9.931101 37 Te 7.311707 9.908516 9.907240 10.043893 10.021087 36 37 36 Cd 0.000000 37 Te 2.967919 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.171758 -0.042152 2.345892 2 16 0 1.174117 0.913245 4.825025 3 52 0 -0.362403 -0.035418 -1.627170 4 6 0 2.680467 -0.119853 5.334855 5 48 0 1.516100 1.977805 -2.520317 6 6 0 3.822563 0.775509 5.835533 7 48 0 0.280664 -2.768705 -2.342671 8 6 0 4.986130 -0.037627 6.366491 9 48 0 -3.160062 0.682777 -1.872694 10 8 0 6.083233 0.772314 6.630538 11 52 0 2.336594 2.140380 1.974829 12 8 0 5.008106 -1.260525 6.568172 13 52 0 1.034328 -2.871437 2.364114 14 52 0 -2.623818 0.772264 2.863573 15 1 0 2.324529 -0.786327 6.128689 16 52 0 4.346281 1.487014 -2.737961 17 1 0 2.993791 -0.745054 4.495260 18 52 0 1.068047 4.804075 -2.225702 19 1 0 4.187710 1.435684 5.040303 20 48 0 0.971073 4.331188 0.696828 21 1 0 3.475254 1.433972 6.643514 22 48 0 4.282879 1.010438 0.177071 23 1 0 6.830279 0.244424 6.995657 24 52 0 -1.468806 -4.966657 -1.764767 25 52 0 2.982694 -3.742382 -2.442442 26 52 0 -4.096766 3.368649 -1.472692 27 52 0 -5.278208 -1.152990 -1.263155 28 48 0 3.136040 -2.956333 0.418199 29 48 0 -1.190145 -4.160483 1.081763 30 48 0 -4.102324 -1.242125 1.462841 31 48 0 -2.952677 3.119524 1.256453 32 48 0 4.573619 -1.356102 -2.305591 33 48 0 -1.696414 4.953327 -1.408335 34 52 0 5.646688 -1.501426 0.477511 35 52 0 -1.474049 5.609644 1.489182 36 48 0 -3.932239 -3.688219 -0.987471 37 52 0 -3.944817 -4.090995 1.952964 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112377 0.0109301 0.0080495 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3417.2674458327 Hartrees. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13276 LenP2D= 33199. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44285854 A.U. after 13 cycles Convg = 0.6218D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13276 LenP2D= 33199. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000413753 0.000027756 -0.001147749 2 16 0.000198704 0.000133831 0.000083444 3 52 0.000437232 0.000015983 0.000875090 4 6 0.000175320 0.000091672 -0.000432134 5 48 0.000039154 0.000016983 0.000004239 6 6 -0.000340971 -0.000281923 0.000188407 7 48 -0.000045049 0.000125484 0.000140376 8 6 0.000234213 0.000017092 0.000191043 9 48 0.000003678 -0.000031299 0.000202037 10 8 -0.000127789 -0.000116524 -0.000169754 11 52 -0.000137555 -0.000002970 0.000174454 12 8 -0.000081183 0.000060579 -0.000141015 13 52 0.000049480 -0.000050499 -0.000006500 14 52 0.000074247 -0.000182853 0.000070437 15 1 0.000016776 0.000055687 0.000304659 16 52 -0.000086115 0.000074749 -0.000042873 17 1 -0.000027905 -0.000132260 -0.000069490 18 52 -0.000224325 -0.000250839 -0.000037880 19 1 0.000061933 -0.000006089 0.000005956 20 48 -0.000103917 0.000026369 -0.000032389 21 1 0.000108834 0.000096651 0.000131234 22 48 -0.000016939 0.000110300 -0.000079148 23 1 0.000008500 0.000079281 0.000119177 24 52 -0.000090736 -0.000298154 -0.000116985 25 52 0.000175090 -0.000133126 -0.000132761 26 52 0.000319494 0.000078627 -0.000221131 27 52 -0.000164562 0.000337062 -0.000138761 28 48 -0.000173028 -0.000018386 0.000055498 29 48 0.000157516 -0.000002402 -0.000038060 30 48 -0.000041389 0.000105436 0.000006114 31 48 0.000016805 0.000074538 -0.000203534 32 48 0.000032043 0.000080775 0.000265113 33 48 -0.000097999 0.000136653 0.000315870 34 52 0.000012900 -0.000069102 -0.000179767 35 52 -0.000015402 -0.000094643 -0.000130771 36 48 0.000265322 -0.000054306 0.000289238 37 52 -0.000198621 -0.000020132 -0.000101681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147749 RMS 0.000207108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000771980 RMS 0.000097214 Search for a local minimum. Step number 29 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 DE= -6.15D-05 DEPred=-2.59D-05 R= 2.38D+00 SS= 1.41D+00 RLast= 8.78D-02 DXNew= 4.0092D+00 2.6345D-01 Trust test= 2.38D+00 RLast= 8.78D-02 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00092 0.00241 0.00292 0.00451 0.00516 Eigenvalues --- 0.00782 0.01154 0.01280 0.01394 0.01420 Eigenvalues --- 0.01477 0.01505 0.01714 0.01951 0.02317 Eigenvalues --- 0.02405 0.02427 0.02600 0.02673 0.02725 Eigenvalues --- 0.02882 0.03273 0.03440 0.03544 0.03702 Eigenvalues --- 0.04526 0.04695 0.04850 0.05031 0.05191 Eigenvalues --- 0.05264 0.05416 0.05750 0.05867 0.05989 Eigenvalues --- 0.06253 0.06454 0.06570 0.06605 0.06626 Eigenvalues --- 0.06745 0.06853 0.06974 0.07047 0.07113 Eigenvalues --- 0.07201 0.07293 0.07396 0.07513 0.07560 Eigenvalues --- 0.07620 0.07719 0.07767 0.07876 0.07904 Eigenvalues --- 0.08099 0.08147 0.08283 0.08325 0.08416 Eigenvalues --- 0.08490 0.08536 0.08882 0.09127 0.09315 Eigenvalues --- 0.09386 0.09620 0.09951 0.10119 0.10571 Eigenvalues --- 0.10784 0.11375 0.11672 0.12058 0.12232 Eigenvalues --- 0.12436 0.12626 0.12653 0.13009 0.13141 Eigenvalues --- 0.14040 0.15406 0.16008 0.16058 0.16164 Eigenvalues --- 0.16735 0.17381 0.18858 0.19300 0.20399 Eigenvalues --- 0.22161 0.22440 0.22777 0.25185 0.25640 Eigenvalues --- 0.26402 0.28452 0.30045 0.36244 0.37258 Eigenvalues --- 0.37285 0.37516 0.47481 0.54556 0.82964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.93460764D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.03349 0.48467 -2.08741 0.48077 0.08847 Iteration 1 RMS(Cart)= 0.04793545 RMS(Int)= 0.00100349 Iteration 2 RMS(Cart)= 0.00150012 RMS(Int)= 0.00008277 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00008276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008276 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.36616 -0.00018 -0.01669 -0.00396 -0.02065 5.34551 R2 7.57556 0.00077 0.10156 0.08125 0.18269 7.75825 R3 5.85133 -0.00017 -0.00687 -0.00490 -0.01171 5.83962 R4 5.58963 -0.00005 -0.00571 -0.00334 -0.00904 5.58059 R5 5.58877 0.00008 -0.00850 -0.00179 -0.01025 5.57852 R6 3.58366 -0.00018 0.00120 0.00151 0.00271 3.58638 R7 5.47027 -0.00002 -0.00490 -0.00301 -0.00779 5.46249 R8 5.47575 0.00005 -0.00686 -0.00236 -0.00900 5.46675 R9 5.47792 0.00002 -0.00301 -0.00143 -0.00430 5.47361 R10 2.90104 -0.00033 0.00098 -0.00095 0.00003 2.90108 R11 2.07100 -0.00014 -0.00075 -0.00032 -0.00106 2.06993 R12 2.06488 -0.00015 -0.00069 0.00030 -0.00040 2.06449 R13 5.44365 0.00006 0.00081 0.00211 0.00290 5.44655 R14 5.43616 0.00004 -0.00251 0.00127 -0.00125 5.43491 R15 2.86404 0.00004 0.00050 -0.00004 0.00046 2.86450 R16 2.07143 0.00006 -0.00175 0.00026 -0.00149 2.06994 R17 2.07615 -0.00017 -0.00011 0.00041 0.00030 2.07645 R18 5.41980 -0.00002 -0.00214 0.00011 -0.00196 5.41784 R19 5.43077 -0.00001 -0.00112 0.00037 -0.00071 5.43006 R20 2.62486 -0.00007 0.00020 -0.00021 -0.00001 2.62485 R21 2.34253 0.00010 -0.00007 0.00003 -0.00004 2.34248 R22 5.42826 0.00001 -0.00262 0.00106 -0.00155 5.42671 R23 5.42062 0.00004 -0.00172 0.00125 -0.00046 5.42017 R24 1.86122 0.00000 -0.00063 0.00032 -0.00031 1.86090 R25 5.44345 -0.00003 0.00055 -0.00143 -0.00086 5.44260 R26 5.44318 0.00003 -0.00219 -0.00013 -0.00229 5.44088 R27 5.41498 -0.00005 0.00333 -0.00002 0.00330 5.41827 R28 5.42925 -0.00002 0.00538 -0.00024 0.00513 5.43439 R29 5.41326 0.00013 -0.00482 0.00126 -0.00358 5.40968 R30 5.41155 -0.00006 0.00259 -0.00031 0.00228 5.41383 R31 5.58303 0.00012 -0.01453 -0.00219 -0.01669 5.56634 R32 5.45144 -0.00008 0.00621 0.00136 0.00743 5.45887 R33 5.59761 0.00008 -0.00951 -0.00268 -0.01216 5.58545 R34 5.45493 -0.00026 0.00865 -0.00085 0.00772 5.46265 R35 5.42483 0.00002 0.00492 -0.00043 0.00449 5.42932 R36 5.43101 -0.00007 0.00465 -0.00052 0.00414 5.43515 R37 5.61548 0.00013 -0.00504 -0.00100 -0.00603 5.60944 R38 5.44658 -0.00028 0.00703 -0.00096 0.00597 5.45254 R39 5.61368 0.00010 -0.00419 0.00047 -0.00369 5.60999 R40 5.42588 -0.00016 0.00341 -0.00001 0.00327 5.42915 R41 5.61196 0.00014 -0.00314 -0.00043 -0.00355 5.60841 R42 5.43671 -0.00037 0.00841 -0.00241 0.00591 5.44262 R43 5.61274 0.00014 -0.00719 -0.00114 -0.00831 5.60443 R44 5.44917 -0.00036 0.00888 -0.00162 0.00716 5.45633 R45 5.48464 0.00006 0.00245 0.00096 0.00341 5.48805 R46 5.46129 0.00008 0.00210 -0.00030 0.00180 5.46309 R47 5.47078 0.00001 0.00264 0.00012 0.00272 5.47350 R48 5.49036 -0.00003 0.00066 -0.00049 0.00016 5.49052 A1 2.71826 -0.00024 -0.00644 -0.00416 -0.01053 2.70773 A2 1.18174 -0.00019 0.00292 0.00317 0.00616 1.18789 A3 1.78596 0.00016 0.00928 0.00620 0.01555 1.80151 A4 1.65911 0.00008 0.00570 0.00573 0.01126 1.67037 A5 1.54400 -0.00005 -0.00827 -0.00730 -0.01554 1.52846 A6 1.61738 -0.00002 -0.00282 -0.00438 -0.00725 1.61013 A7 1.61788 -0.00001 -0.00788 -0.00476 -0.01265 1.60522 A8 2.06130 0.00001 -0.00316 -0.00079 -0.00415 2.05715 A9 2.08031 -0.00001 0.00304 0.00012 0.00285 2.08316 A10 2.13883 0.00001 0.00161 0.00197 0.00339 2.14223 A11 1.90902 -0.00003 0.00475 0.00231 0.00705 1.91607 A12 1.79311 -0.00005 -0.01071 -0.00475 -0.01547 1.77764 A13 1.78602 -0.00004 -0.00807 -0.00428 -0.01233 1.77370 A14 1.78540 -0.00005 -0.01074 -0.00389 -0.01461 1.77079 A15 2.02175 0.00003 0.00589 0.00308 0.00866 2.03041 A16 2.01291 0.00006 0.00795 0.00331 0.01092 2.02383 A17 2.01194 0.00000 0.00686 0.00267 0.00926 2.02120 A18 1.94002 -0.00029 -0.00204 -0.00030 -0.00234 1.93768 A19 1.84216 0.00001 -0.00102 -0.00109 -0.00210 1.84006 A20 1.91017 0.00006 -0.00051 0.00102 0.00051 1.91069 A21 1.93914 0.00031 -0.00017 -0.00096 -0.00113 1.93801 A22 1.95086 0.00006 -0.00041 0.00178 0.00138 1.95224 A23 1.87732 -0.00014 0.00429 -0.00060 0.00368 1.88100 A24 2.14407 -0.00003 0.00116 -0.00010 0.00120 2.14526 A25 2.15389 -0.00008 0.00065 -0.00071 0.00005 2.15395 A26 1.90514 0.00009 -0.00021 0.00058 0.00012 1.90526 A27 1.95250 0.00002 -0.00070 -0.00030 -0.00101 1.95149 A28 1.94172 0.00000 0.00229 -0.00062 0.00167 1.94339 A29 1.93288 0.00003 -0.00214 -0.00004 -0.00218 1.93071 A30 1.89815 -0.00002 0.00202 0.00133 0.00335 1.90149 A31 1.88243 0.00001 -0.00159 -0.00034 -0.00194 1.88048 A32 1.85238 -0.00003 0.00011 0.00003 0.00014 1.85252 A33 2.13858 -0.00005 -0.00068 -0.00095 -0.00149 2.13709 A34 2.13746 -0.00002 -0.00031 -0.00070 -0.00094 2.13652 A35 1.89744 0.00004 -0.00237 -0.00081 -0.00347 1.89397 A36 1.93922 0.00006 0.00033 0.00028 0.00060 1.93982 A37 2.21416 0.00007 -0.00041 0.00023 -0.00018 2.21398 A38 2.12976 -0.00013 0.00007 -0.00053 -0.00046 2.12931 A39 2.13481 -0.00007 0.00070 -0.00162 -0.00075 2.13405 A40 2.13661 -0.00003 0.00044 -0.00123 -0.00058 2.13603 A41 1.90500 0.00006 0.00006 0.00008 -0.00004 1.90496 A42 1.93588 -0.00011 0.00043 -0.00074 -0.00031 1.93557 A43 1.83156 0.00001 0.00386 0.00355 0.00736 1.83892 A44 1.84492 0.00003 0.00851 0.00480 0.01329 1.85820 A45 1.91959 0.00007 0.00350 -0.00031 0.00302 1.92261 A46 1.81115 0.00003 -0.00068 0.00234 0.00169 1.81284 A47 1.77279 0.00000 -0.00195 -0.00001 -0.00193 1.77086 A48 1.82501 -0.00004 0.00088 -0.00246 -0.00164 1.82338 A49 1.78098 -0.00004 0.00660 0.00100 0.00758 1.78856 A50 1.80908 -0.00001 0.00412 0.00192 0.00602 1.81510 A51 1.81595 0.00008 0.00717 -0.00184 0.00525 1.82119 A52 1.50260 0.00003 0.00519 0.00213 0.00731 1.50991 A53 1.80700 0.00003 0.00215 0.00155 0.00370 1.81070 A54 1.26068 0.00005 -0.00189 0.00110 -0.00079 1.25989 A55 1.52007 0.00006 0.00334 0.00195 0.00527 1.52535 A56 1.80180 0.00002 0.00291 0.00140 0.00432 1.80612 A57 1.26351 0.00004 -0.00068 0.00009 -0.00058 1.26294 A58 2.14556 -0.00003 -0.00300 0.00103 -0.00189 2.14366 A59 2.23957 0.00002 0.00178 0.00026 0.00202 2.24158 A60 1.80196 0.00004 0.00175 -0.00029 0.00143 1.80339 A61 2.17370 -0.00002 -0.00354 0.00062 -0.00288 2.17082 A62 2.21212 -0.00007 -0.00120 -0.00103 -0.00226 2.20986 A63 1.80693 0.00008 0.00453 0.00095 0.00547 1.81240 A64 1.49864 0.00008 0.00928 0.00401 0.01334 1.51198 A65 1.80881 0.00003 0.00269 0.00147 0.00415 1.81296 A66 1.26765 0.00005 -0.00215 0.00147 -0.00068 1.26697 A67 1.49618 0.00002 0.00528 0.00324 0.00857 1.50475 A68 1.81082 0.00004 0.00402 0.00226 0.00635 1.81717 A69 1.27196 0.00007 -0.00322 0.00218 -0.00102 1.27093 A70 1.49463 0.00011 0.00381 0.00394 0.00773 1.50236 A71 1.81942 0.00002 0.00283 0.00195 0.00482 1.82424 A72 1.27053 0.00004 -0.00253 0.00073 -0.00181 1.26872 A73 1.49261 0.00009 0.00739 0.00431 0.01168 1.50429 A74 1.81142 0.00001 0.00179 0.00153 0.00333 1.81475 A75 1.26723 0.00005 -0.00292 0.00158 -0.00138 1.26585 A76 2.24455 0.00009 0.00105 0.00290 0.00384 2.24839 A77 2.22149 -0.00015 0.00143 -0.00083 0.00048 2.22197 A78 1.76907 0.00006 0.00241 -0.00077 0.00160 1.77067 A79 2.24194 0.00000 -0.00360 0.00161 -0.00212 2.23982 A80 2.20516 -0.00001 0.00588 0.00128 0.00716 2.21232 A81 1.77819 0.00004 0.00118 -0.00053 0.00059 1.77878 A82 2.25496 -0.00005 -0.00700 0.00170 -0.00528 2.24968 A83 2.19092 0.00003 0.00325 0.00015 0.00344 2.19436 A84 1.77875 0.00004 0.00342 -0.00036 0.00304 1.78178 A85 2.25074 -0.00004 -0.00486 0.00232 -0.00251 2.24823 A86 2.21319 0.00001 0.00250 0.00010 0.00259 2.21578 A87 1.76989 0.00004 0.00291 -0.00119 0.00171 1.77160 A88 2.44695 0.00002 -0.00380 -0.00071 -0.00469 2.44226 A89 2.44061 0.00010 -0.00348 -0.00027 -0.00390 2.43670 A90 1.59629 0.00001 -0.00802 -0.00185 -0.00991 1.58638 A91 1.60048 -0.00009 -0.00348 -0.00209 -0.00564 1.59483 A92 2.43896 0.00010 -0.00188 0.00089 -0.00120 2.43776 A93 1.59528 -0.00010 -0.00682 -0.00326 -0.01013 1.58516 D1 -1.75421 0.00011 0.02178 -0.00502 0.01680 -1.73741 D2 -1.55558 0.00012 0.03446 -0.00564 0.02878 -1.52679 D3 0.46142 0.00006 0.02796 -0.00851 0.01933 0.48075 D4 2.64138 0.00014 0.03393 -0.00294 0.03110 2.67247 D5 0.17295 0.00001 0.01056 -0.00049 0.01002 0.18297 D6 2.27520 0.00001 0.00969 -0.00063 0.00902 2.28422 D7 -1.91939 -0.00002 0.01012 -0.00080 0.00928 -1.91011 D8 -0.01074 0.00001 -0.00142 -0.00020 -0.00163 -0.01237 D9 2.09152 0.00001 -0.00229 -0.00034 -0.00263 2.08888 D10 -2.10307 -0.00002 -0.00187 -0.00050 -0.00238 -2.10545 D11 -2.07139 0.00001 0.00204 0.00085 0.00288 -2.06851 D12 0.03086 0.00000 0.00117 0.00071 0.00188 0.03274 D13 2.11946 -0.00002 0.00160 0.00054 0.00213 2.12159 D14 2.06895 0.00000 0.00131 -0.00034 0.00100 2.06995 D15 -2.11198 0.00000 0.00044 -0.00049 0.00000 -2.11198 D16 -0.02339 -0.00003 0.00087 -0.00065 0.00026 -0.02313 D17 -2.03042 0.00010 0.01157 0.00222 0.01391 -2.01651 D18 2.22361 0.00001 0.00223 -0.00111 0.00118 2.22479 D19 1.02999 0.00005 0.00533 0.00171 0.00702 1.03701 D20 -0.99916 -0.00005 -0.00401 -0.00162 -0.00572 -1.00488 D21 2.63929 0.00001 -0.00226 -0.00715 -0.00936 2.62993 D22 0.61014 -0.00009 -0.01160 -0.01048 -0.02210 0.58804 D23 -0.57977 0.00009 0.01898 0.01123 0.03028 -0.54949 D24 -2.60893 -0.00001 0.00964 0.00790 0.01754 -2.59138 D25 -1.88485 0.00015 0.00127 0.00234 0.00358 -1.88127 D26 2.50761 0.00018 0.00114 0.00428 0.00546 2.51308 D27 0.92185 -0.00005 -0.00205 -0.00172 -0.00376 0.91810 D28 -0.96887 -0.00001 -0.00218 0.00023 -0.00187 -0.97074 D29 -0.64343 0.00002 0.00897 0.00894 0.01784 -0.62559 D30 -2.53416 0.00005 0.00884 0.01088 0.01972 -2.51443 D31 2.57840 -0.00006 -0.01309 -0.01001 -0.02320 2.55520 D32 0.68768 -0.00003 -0.01322 -0.00807 -0.02132 0.66636 D33 -2.58528 -0.00018 -0.00171 -0.00416 -0.00594 -2.59122 D34 1.81486 -0.00025 -0.01285 -0.00309 -0.01595 1.79891 D35 0.95780 0.00005 0.00586 -0.00005 0.00575 0.96356 D36 -0.92524 -0.00002 -0.00528 0.00103 -0.00426 -0.92950 D37 2.52420 -0.00001 -0.00790 -0.01107 -0.01906 2.50513 D38 0.64115 -0.00008 -0.01904 -0.00999 -0.02907 0.61208 D39 -0.69848 0.00007 0.01413 0.00804 0.02225 -0.67622 D40 -2.58152 0.00000 0.00299 0.00912 0.01224 -2.56928 D41 2.35898 -0.00003 -0.05070 -0.01739 -0.06810 2.29088 D42 -1.82006 0.00018 -0.05264 -0.01939 -0.07203 -1.89208 D43 0.19565 0.00004 -0.04845 -0.02017 -0.06861 0.12704 D44 1.35445 0.00000 0.00178 -0.00027 0.00147 1.35591 D45 -1.32199 0.00001 -0.00267 0.00023 -0.00236 -1.32434 D46 -0.57684 0.00006 0.01533 0.00638 0.02183 -0.55501 D47 3.02991 0.00007 0.01087 0.00689 0.01801 3.04792 D48 -3.00190 -0.00007 -0.01390 -0.00629 -0.02047 -3.02237 D49 0.60485 -0.00006 -0.01835 -0.00579 -0.02429 0.58055 D50 1.28202 -0.00005 -0.00598 -0.00382 -0.00983 1.27218 D51 -1.31808 0.00001 0.00240 0.00205 0.00450 -1.31357 D52 -3.06572 -0.00012 -0.02108 -0.01076 -0.03204 -3.09777 D53 0.61737 -0.00006 -0.01270 -0.00489 -0.01771 0.59966 D54 -0.64026 0.00003 0.00860 0.00218 0.01088 -0.62938 D55 3.04283 0.00009 0.01699 0.00805 0.02521 3.06804 D56 1.31762 -0.00003 0.00306 -0.00268 0.00028 1.31790 D57 -1.29141 0.00005 -0.00032 0.00374 0.00346 -1.28794 D58 -0.61379 0.00003 0.01874 0.00386 0.02274 -0.59105 D59 3.06037 0.00011 0.01536 0.01028 0.02592 3.08630 D60 -3.04292 -0.00010 -0.00994 -0.00892 -0.01908 -3.06200 D61 0.63124 -0.00003 -0.01331 -0.00249 -0.01590 0.61535 D62 3.04997 0.00005 0.00333 -0.00716 -0.00382 3.04615 D63 -1.10633 0.00003 0.00707 -0.00610 0.00097 -1.10536 D64 0.94941 0.00001 0.00729 -0.00649 0.00080 0.95021 D65 1.00406 0.00003 0.00598 -0.00500 0.00098 1.00504 D66 3.13095 0.00001 0.00972 -0.00395 0.00577 3.13672 D67 -1.09650 -0.00001 0.00994 -0.00433 0.00561 -1.09090 D68 -1.09320 -0.00004 0.00092 -0.00479 -0.00386 -1.09706 D69 1.03368 -0.00006 0.00466 -0.00373 0.00093 1.03461 D70 3.08942 -0.00008 0.00489 -0.00412 0.00076 3.09018 D71 -1.08200 -0.00004 -0.00789 -0.00315 -0.01098 -1.09297 D72 0.15137 0.00001 -0.00875 -0.00165 -0.01032 0.14105 D73 1.65201 -0.00009 -0.00386 -0.00387 -0.00769 1.64432 D74 2.88538 -0.00003 -0.00472 -0.00237 -0.00704 2.87834 D75 1.05834 0.00005 0.00884 0.00335 0.01214 1.07048 D76 -0.18349 -0.00001 0.00905 0.00293 0.01190 -0.17159 D77 -1.67289 0.00008 0.00463 0.00391 0.00851 -1.66438 D78 -2.91472 0.00003 0.00484 0.00348 0.00827 -2.90645 D79 2.98780 0.00003 -0.02717 -0.01083 -0.03800 2.94980 D80 -0.16364 -0.00004 -0.02851 -0.01296 -0.04148 -0.20512 D81 0.83608 0.00003 -0.03103 -0.01077 -0.04180 0.79429 D82 -2.31536 -0.00004 -0.03237 -0.01290 -0.04527 -2.36063 D83 -1.16562 0.00008 -0.03136 -0.01130 -0.04265 -1.20828 D84 1.96612 0.00001 -0.03270 -0.01343 -0.04613 1.91999 D85 -1.03007 -0.00002 0.00055 0.00001 0.00062 -1.02946 D86 0.20916 0.00005 0.00049 0.00243 0.00302 0.21218 D87 1.63450 -0.00009 -0.00636 -0.00512 -0.01138 1.62312 D88 2.87373 -0.00002 -0.00642 -0.00270 -0.00898 2.86475 D89 1.02616 0.00006 0.00140 0.00187 0.00325 1.02941 D90 -0.21653 -0.00001 0.00393 -0.00095 0.00287 -0.21366 D91 -1.63877 0.00014 0.00842 0.00708 0.01542 -1.62335 D92 -2.88147 0.00007 0.01095 0.00426 0.01504 -2.86643 D93 3.11788 0.00008 -0.00880 0.00567 -0.00313 3.11475 D94 -0.01442 0.00015 -0.00753 0.00768 0.00015 -0.01427 D95 -1.03562 -0.00003 -0.00795 -0.00129 -0.00917 -1.04479 D96 0.20372 0.00004 -0.00997 0.00031 -0.00957 0.19415 D97 1.63504 -0.00012 -0.00491 -0.00725 -0.01210 1.62294 D98 2.87438 -0.00005 -0.00693 -0.00566 -0.01250 2.86188 D99 1.04087 0.00003 0.00625 0.00065 0.00680 1.04768 D100 -0.19578 -0.00005 0.00749 -0.00198 0.00543 -0.19035 D101 -1.62920 0.00012 0.00313 0.00674 0.00980 -1.61941 D102 -2.86585 0.00004 0.00436 0.00411 0.00842 -2.85743 D103 -1.71121 -0.00005 -0.00989 -0.00771 -0.01759 -1.72879 D104 0.89442 0.00004 -0.00807 -0.00513 -0.01319 0.88123 D105 0.26584 0.00002 0.00343 -0.00049 0.00302 0.26885 D106 2.87146 0.00010 0.00525 0.00209 0.00741 2.87887 D107 1.68892 0.00005 0.00652 0.00690 0.01346 1.70238 D108 -0.93388 0.00003 0.00588 0.00518 0.01110 -0.92278 D109 -0.27951 -0.00001 -0.00387 0.00046 -0.00346 -0.28297 D110 -2.90231 -0.00003 -0.00450 -0.00125 -0.00582 -2.90813 D111 -1.68115 0.00005 -0.00906 -0.00478 -0.01385 -1.69501 D112 1.06961 0.00006 0.01040 0.00014 0.01056 1.08017 D113 0.17042 0.00004 -0.01110 -0.00481 -0.01592 0.15451 D114 2.92119 0.00006 0.00836 0.00011 0.00849 2.92968 D115 1.70347 0.00001 0.00981 0.00825 0.01796 1.72143 D116 -1.01250 -0.00009 -0.00261 0.00001 -0.00272 -1.01522 D117 -0.17650 -0.00002 0.01092 0.00648 0.01728 -0.15922 D118 -2.89246 -0.00012 -0.00149 -0.00177 -0.00340 -2.89586 D119 -1.68979 -0.00003 -0.00767 -0.00666 -0.01426 -1.70406 D120 1.02370 0.00004 -0.00773 -0.00154 -0.00926 1.01444 D121 0.18796 -0.00002 0.00118 -0.00484 -0.00360 0.18435 D122 2.90146 0.00004 0.00112 0.00029 0.00140 2.90285 D123 1.67420 0.00000 0.01017 0.00558 0.01573 1.68993 D124 -1.07163 -0.00006 0.00733 0.00106 0.00839 -1.06324 D125 -0.18258 0.00002 -0.00072 0.00447 0.00373 -0.17884 D126 -2.92840 -0.00004 -0.00357 -0.00005 -0.00361 -2.93201 D127 -0.45212 0.00004 0.00195 -0.00008 0.00182 -0.45030 D128 2.26850 0.00002 0.00155 0.00082 0.00232 2.27082 D129 -2.29444 0.00002 0.00118 -0.00080 0.00034 -2.29410 D130 0.42618 0.00001 0.00078 0.00010 0.00084 0.42702 D131 0.37553 -0.00013 -0.00600 -0.00915 -0.01512 0.36040 D132 1.79501 -0.00009 -0.00169 -0.00707 -0.00871 1.78629 D133 0.46814 -0.00005 -0.00059 0.00032 -0.00025 0.46790 D134 -2.24922 -0.00011 -0.00242 -0.00177 -0.00415 -2.25338 D135 2.29847 -0.00005 0.00145 0.00112 0.00260 2.30107 D136 -0.41889 -0.00012 -0.00038 -0.00096 -0.00131 -0.42020 D137 -0.35601 0.00012 0.00550 0.00478 0.01025 -0.34576 D138 -1.79715 0.00005 0.00309 0.00313 0.00620 -1.79096 D139 -1.04523 -0.00008 0.00049 -0.00014 0.00033 -1.04490 D140 1.64039 -0.00002 0.00083 0.00235 0.00320 1.64359 D141 1.06179 0.00011 -0.00098 -0.00008 -0.00107 1.06072 D142 -1.64628 0.00010 0.00016 -0.00156 -0.00145 -1.64774 D143 -0.51082 0.00002 -0.00778 -0.00514 -0.01294 -0.52376 D144 2.28402 0.00010 0.00363 0.00181 0.00534 2.28936 D145 -2.35531 0.00003 -0.00778 -0.00508 -0.01287 -2.36818 D146 0.43953 0.00011 0.00363 0.00187 0.00542 0.44494 D147 0.35773 -0.00015 -0.01316 -0.01187 -0.02503 0.33270 D148 1.77430 -0.00006 -0.00465 -0.00760 -0.01218 1.76212 D149 0.51894 -0.00005 0.00874 0.00275 0.01156 0.53051 D150 -2.30834 -0.00002 -0.00679 -0.00097 -0.00774 -2.31608 D151 2.36570 -0.00003 0.01175 0.00368 0.01553 2.38123 D152 -0.46157 0.00000 -0.00379 -0.00005 -0.00378 -0.46535 D153 -0.34347 0.00013 0.00823 0.01042 0.01863 -0.32484 D154 -1.75792 0.00010 0.00486 0.00704 0.01183 -1.74609 D155 -0.50688 0.00001 -0.00083 -0.00277 -0.00357 -0.51045 D156 2.31438 0.00006 0.00186 0.00093 0.00277 2.31715 D157 -2.36352 0.00003 -0.00298 -0.00335 -0.00632 -2.36984 D158 0.45773 0.00008 -0.00029 0.00035 0.00003 0.45776 D159 0.34589 -0.00014 -0.00509 -0.00643 -0.01148 0.33442 D160 1.75520 -0.00002 -0.00273 -0.00260 -0.00532 1.74988 D161 0.50030 0.00000 -0.00068 0.00319 0.00250 0.50280 D162 -2.28875 -0.00006 -0.00122 -0.00101 -0.00220 -2.29095 D163 2.34972 -0.00004 -0.00083 0.00304 0.00220 2.35193 D164 -0.43933 -0.00009 -0.00138 -0.00116 -0.00250 -0.44182 D165 -0.36423 0.00016 0.00940 0.01171 0.02108 -0.34315 D166 -1.77318 0.00004 0.00288 0.00709 0.00995 -1.76323 D167 -1.15895 -0.00014 -0.01285 -0.00423 -0.01705 -1.17600 D168 1.67411 -0.00011 0.00232 0.00036 0.00269 1.67680 D169 1.13714 0.00011 0.00504 0.00429 0.00941 1.14655 D170 -1.66770 0.00004 -0.00342 -0.00257 -0.00599 -1.67369 D171 -1.13710 -0.00010 0.00460 -0.00252 0.00210 -1.13500 D172 1.66946 -0.00006 0.00224 0.00190 0.00422 1.67368 D173 1.15163 0.00011 0.00020 0.00322 0.00342 1.15504 D174 -1.67917 0.00007 -0.00050 -0.00094 -0.00148 -1.68065 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.294693 0.001800 NO RMS Displacement 0.047879 0.001200 NO Predicted change in Energy=-1.304351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.054140 -0.191491 -1.379243 2 16 0 -4.773678 -0.580761 -4.166981 3 52 0 -3.736032 0.026738 2.502770 4 6 0 -4.673907 1.099644 -5.043359 5 48 0 -0.866441 -0.030951 2.159508 6 6 0 -3.491512 1.141183 -6.021626 7 48 0 -4.875052 2.542418 3.364599 8 6 0 -3.472717 2.424411 -6.828292 9 48 0 -4.923924 -2.353609 3.648475 10 8 0 -2.278128 2.561662 -7.523610 11 52 0 -2.088179 -0.243818 -2.245058 12 8 0 -4.378567 3.267013 -6.906018 13 52 0 -6.392239 2.434649 -1.195352 14 52 0 -6.457368 -2.737692 -0.867115 15 1 0 -5.626480 1.209109 -5.572924 16 52 0 0.656874 2.266989 1.319273 17 1 0 -4.613263 1.896089 -4.298036 18 52 0 0.605736 -2.420543 1.531746 19 1 0 -2.535797 1.037053 -5.496660 20 48 0 -0.961899 -2.567569 -0.969659 21 1 0 -3.544648 0.301849 -6.728788 22 48 0 -0.886674 2.149100 -1.186723 23 1 0 -2.279478 3.383981 -8.065384 24 52 0 -7.675485 2.864018 3.887868 25 52 0 -3.802265 5.079542 2.546720 26 52 0 -3.887950 -4.982621 3.136955 27 52 0 -7.725611 -2.543717 4.232553 28 48 0 -4.336914 4.187369 -0.233788 29 48 0 -8.117908 2.039334 1.070867 30 48 0 -8.159463 -2.073458 1.336656 31 48 0 -4.441419 -4.422278 0.275527 32 48 0 -1.267948 4.420506 1.364795 33 48 0 -1.353746 -4.522081 1.848250 34 52 0 -1.828548 4.843317 -1.542196 35 52 0 -1.955426 -5.263391 -0.971089 36 48 0 -8.686655 0.161940 3.928091 37 52 0 -10.164151 0.017067 1.355245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.828722 0.000000 3 Te 4.105491 6.777266 0.000000 4 C 3.903505 1.897829 7.679505 0.000000 5 Cd 5.485012 7.456088 2.890624 8.225347 0.000000 6 C 5.076371 2.837032 8.600413 1.535183 8.671554 7 Cd 5.478172 8.154092 2.892881 8.533218 4.913597 8 C 6.247877 4.219732 9.637784 2.526628 9.674814 9 Cd 5.474455 8.015417 2.896512 9.356038 4.906621 10 O 7.282811 5.231592 10.444119 3.745517 10.123106 11 Te 3.090194 3.319521 5.032941 4.039972 4.575823 12 O 6.554608 4.739599 9.971837 2.873014 10.266224 13 Te 2.953123 4.532440 5.150686 4.420641 6.918721 14 Te 2.952027 4.286756 5.138469 5.945325 6.909801 15 H 4.458275 2.430552 8.377866 1.095362 9.164400 16 Te 6.778038 8.227974 5.071194 8.382303 2.882189 17 H 3.615483 2.485497 7.107388 1.092479 7.710514 18 Te 6.743643 8.049744 5.077698 9.137743 2.876029 19 H 4.980411 3.064879 8.151821 2.186530 7.908495 20 Cd 4.749730 5.357231 5.146261 6.619855 4.029297 21 H 5.580285 2.975294 9.237639 2.179993 9.288991 22 Cd 4.783639 5.607395 5.122071 5.506190 3.993781 23 H 8.073861 6.094076 11.183850 4.481531 10.872297 24 Te 6.629483 9.228628 5.048559 9.585891 7.598102 25 Te 6.690604 8.834957 5.053429 8.614445 5.906448 26 Te 6.686626 8.573701 5.051628 10.223953 5.882513 27 Te 6.645448 9.116977 5.051349 10.422549 7.593399 28 Cd 4.582673 6.196436 5.016040 5.725346 5.963746 29 Cd 4.512903 6.744169 5.030082 7.080108 7.619382 30 Cd 4.534418 6.631871 5.033626 7.932357 7.618208 31 Cd 4.584021 5.882476 5.025129 7.670477 5.967713 32 Cd 6.567764 8.240350 5.166394 7.980798 4.539630 33 Cd 6.547033 7.963224 5.176431 9.493237 4.528201 34 Te 5.981662 6.707004 6.572646 5.862533 6.195704 35 Te 5.957582 6.331137 6.574475 8.028807 6.193945 36 Cd 6.441108 9.021816 5.153493 9.872606 8.020027 37 Te 5.799409 7.740128 6.529749 8.500406 9.332554 6 7 8 9 10 6 C 0.000000 7 Cd 9.590560 0.000000 8 C 1.515829 10.289581 0.000000 9 Cd 10.381533 4.904493 11.605952 0.000000 10 O 2.397085 11.193635 1.389010 12.489020 0.000000 11 Te 4.260286 6.855511 5.481097 6.872147 5.980795 12 O 2.467421 10.308109 1.239589 11.970219 2.300170 13 Te 5.777559 4.806934 6.344582 6.967497 7.549099 14 Te 7.100067 6.949149 8.431552 4.784300 9.479352 15 H 2.182668 9.067617 2.773374 9.910638 4.104393 16 Te 8.506781 5.904357 9.135705 7.610547 9.321890 17 H 2.190655 7.694299 2.825273 9.016844 4.037347 18 Te 9.301976 7.617701 10.487974 5.921331 10.730261 19 H 1.095364 9.287634 2.139118 10.041575 2.549383 20 Cd 6.758413 7.759544 8.096150 6.088561 8.425897 21 H 1.098810 10.424326 2.126111 10.800067 2.709718 22 Cd 5.583669 6.064354 6.212143 7.742926 6.500960 23 H 3.267433 11.751159 1.968500 13.308927 0.984748 24 Te 10.893661 2.866995 11.519227 5.903561 12.627142 25 Te 9.435242 2.873465 9.749317 7.597613 10.491628 26 Te 11.024415 7.592917 12.423473 2.871689 13.158851 27 Te 11.689922 5.894726 12.849580 2.868229 13.926498 28 Cd 6.594923 3.992975 6.880576 7.628954 7.747452 29 Cd 8.515495 4.003800 9.171847 6.011951 10.403888 30 Cd 9.288057 6.017160 10.433733 3.986440 11.600809 31 Cd 8.456273 7.631342 9.913616 3.986098 10.690266 32 Cd 8.381969 4.531847 8.716196 8.029321 9.136712 33 Cd 9.928623 8.037789 11.314865 4.548543 11.784128 34 Te 6.044545 6.217070 6.041291 9.397881 6.417583 35 Te 8.299762 9.394309 9.783215 6.214433 10.211323 36 Cd 11.267000 4.529074 12.165676 4.534790 13.340515 37 Te 10.010293 6.195923 10.841626 6.191849 12.144892 11 12 13 14 15 11 Te 0.000000 12 O 6.268681 0.000000 13 Te 5.176968 6.112235 0.000000 14 Te 5.216123 8.766199 5.183154 0.000000 15 H 5.070036 2.751254 4.609932 6.197762 0.000000 16 Te 5.152079 9.695933 7.486083 8.968810 9.386268 17 H 3.894865 2.955687 3.616828 6.053418 1.767454 18 Te 5.124408 11.330818 8.943243 7.466093 10.123795 19 H 3.523338 3.217889 5.943624 7.145635 3.096408 20 Cd 2.880098 8.997573 7.386589 5.499057 7.563839 21 H 4.745829 3.085292 6.578490 7.216783 2.548169 22 Cd 2.879192 6.793628 5.512971 7.417244 6.525956 23 H 6.861029 2.400830 8.063087 10.331733 4.705831 24 Te 8.859425 11.293363 5.260247 7.448008 9.820577 25 Te 7.364605 9.642181 5.263699 8.933812 9.178052 26 Te 7.393341 13.006093 8.947414 5.260626 10.826911 27 Te 8.889861 13.001348 7.484929 5.258582 10.706888 28 Cd 5.360731 6.735536 2.867227 7.270068 6.248150 29 Cd 7.250226 8.894974 2.875753 5.416008 7.143980 30 Cd 7.282634 10.524138 5.464172 2.862681 8.058136 31 Cd 5.417620 10.521584 7.279191 2.864876 8.204954 32 Cd 5.954809 8.911389 6.062701 9.118734 8.800104 33 Cd 5.966414 12.101931 9.112958 6.050141 10.304205 34 Te 5.142020 6.144747 5.171968 8.908052 6.624086 35 Te 5.180418 10.670651 8.887936 5.163085 8.749102 36 Cd 9.045015 12.065613 6.056336 6.030886 10.036459 37 Te 8.845992 10.596396 5.155343 5.125215 8.367254 16 17 18 19 20 16 Te 0.000000 17 H 7.711424 0.000000 18 Te 4.692624 8.936309 0.000000 19 H 7.626456 2.547648 8.439354 0.000000 20 Cd 5.588612 6.658438 2.955694 5.997015 0.000000 21 H 9.289017 3.097111 9.637091 1.753980 6.933377 22 Cd 2.945582 4.861250 5.522590 4.746769 4.722260 23 H 9.896545 4.674750 11.581100 3.488856 9.354479 24 Te 8.739699 8.793356 10.102303 10.854656 9.908074 25 Te 5.413041 7.592284 8.758535 9.090744 8.883182 26 Te 8.747356 10.154891 5.416101 10.611508 5.590932 27 Te 10.094362 10.107895 8.759045 11.593691 8.532958 28 Cd 5.571156 4.673803 8.438685 6.392678 7.586924 29 Cd 8.781249 6.413125 9.808408 8.677381 8.751900 30 Cd 9.826881 7.751296 8.774237 9.380571 7.574177 31 Cd 8.475157 7.801844 5.573042 8.170302 4.134911 32 Cd 2.888711 7.044961 7.094965 7.754661 7.374045 33 Cd 7.100273 9.465421 2.890710 9.287030 3.451706 34 Te 4.582881 4.902595 8.254606 5.534043 7.483322 35 Te 8.293159 8.330116 4.572254 7.779024 2.873073 36 Cd 9.926666 9.341785 9.937817 11.288259 9.545157 37 Te 11.052513 8.142645 11.043712 10.304405 9.837020 21 22 23 24 25 21 H 0.000000 22 Cd 6.418072 0.000000 23 H 3.589803 7.126066 0.000000 24 Te 11.676554 8.505911 13.125070 0.000000 25 Te 10.436847 5.570167 10.854057 4.659299 0.000000 26 Te 11.197158 8.863593 14.074075 8.745229 10.079824 27 Te 12.071814 9.907680 14.698205 5.418940 8.737778 28 Cd 7.609860 4.119075 8.137098 5.466751 2.968679 29 Cd 9.206963 7.576246 10.925494 2.968390 5.481404 30 Cd 9.591141 8.780142 12.359459 5.578672 8.462556 31 Cd 8.495999 7.612975 11.626799 8.752045 9.790374 32 Cd 9.362307 3.437281 9.540747 7.060106 2.872984 33 Cd 10.081465 7.343968 12.713888 9.933724 9.933493 34 Te 7.104271 2.876159 6.699625 8.221307 4.546493 35 Te 8.163861 7.492246 11.189775 11.062699 11.079804 36 Cd 11.833380 9.536761 13.974151 2.885361 7.067409 37 Te 10.452297 9.852854 12.737834 4.551128 8.217169 26 27 28 29 30 26 Te 0.000000 27 Te 4.677203 0.000000 28 Cd 9.780193 8.760079 0.000000 29 Cd 8.453940 5.581623 4.540054 0.000000 30 Cd 5.472671 2.965736 7.501741 4.121580 0.000000 31 Cd 2.967841 5.474757 8.625331 7.476735 4.524025 32 Cd 9.920875 9.920980 3.468195 7.257984 9.469179 33 Cd 2.880112 7.085159 9.438681 9.455706 7.250881 34 Te 11.076310 11.076612 2.904152 7.365220 9.808672 35 Te 4.548571 8.232226 9.774045 9.771159 7.347887 36 Cd 7.079546 2.887366 7.241931 3.465806 3.462725 37 Te 8.219615 4.558838 7.339832 2.890941 2.896449 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.457920 0.000000 33 Cd 3.466575 8.956057 0.000000 34 Te 9.797063 2.990592 9.971521 0.000000 35 Te 2.905457 9.985331 2.976614 10.123626 0.000000 36 Cd 7.237286 8.929899 8.946359 9.943488 9.937083 37 Te 7.322789 9.926369 9.923213 10.058336 10.033855 36 37 36 Cd 0.000000 37 Te 2.970441 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.168198 -0.046004 2.383736 2 16 0 1.203374 0.904670 4.838588 3 52 0 -0.373909 -0.031348 -1.685780 4 6 0 2.706104 -0.136399 5.348229 5 48 0 1.588201 1.912289 -2.539071 6 6 0 3.888848 0.759668 5.741891 7 48 0 0.176993 -2.790779 -2.357203 8 6 0 5.053630 -0.048517 6.278415 9 48 0 -3.144211 0.788241 -1.894306 10 8 0 6.194177 0.735147 6.398299 11 52 0 2.403615 2.045397 1.961544 12 8 0 5.042971 -1.246184 6.597885 13 52 0 0.930376 -2.899071 2.389091 14 52 0 -2.598270 0.868395 2.858067 15 1 0 2.368597 -0.738351 6.198853 16 52 0 4.401690 1.316965 -2.731110 17 1 0 2.966670 -0.821006 4.537718 18 52 0 1.242619 4.750991 -2.232667 19 1 0 4.233680 1.360440 4.893371 20 48 0 1.121334 4.285395 0.683604 21 1 0 3.590191 1.474580 6.521050 22 48 0 4.316773 0.845838 0.175311 23 1 0 6.941750 0.212926 6.769985 24 52 0 -1.640357 -4.918260 -1.732123 25 52 0 2.844260 -3.857824 -2.419690 26 52 0 -3.974501 3.505961 -1.480529 27 52 0 -5.318524 -0.968065 -1.250499 28 48 0 3.020947 -3.055594 0.433074 29 48 0 -1.345516 -4.101008 1.106275 30 48 0 -4.146578 -1.099562 1.470685 31 48 0 -2.835447 3.224446 1.245527 32 48 0 4.531081 -1.535563 -2.294082 33 48 0 -1.518945 5.009767 -1.418416 34 52 0 5.594334 -1.711024 0.495604 35 52 0 -1.272493 5.662911 1.475180 36 48 0 -4.066220 -3.554558 -0.970012 37 52 0 -4.099241 -3.951626 1.973585 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112442 0.0109133 0.0080400 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3416.6140241341 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13285 LenP2D= 33227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44296472 A.U. after 14 cycles Convg = 0.7546D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13285 LenP2D= 33227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000457526 0.000215528 -0.000962984 2 16 0.000479013 0.000262654 -0.000180683 3 52 0.000413185 -0.000042133 0.000859577 4 6 0.000325864 -0.000484035 0.000006840 5 48 -0.000059045 0.000070326 0.000020353 6 6 -0.000667045 -0.000051291 -0.000319039 7 48 -0.000026842 0.000037088 -0.000078835 8 6 0.000279282 -0.000115490 0.000086318 9 48 0.000027867 0.000135027 -0.000014207 10 8 -0.000080134 -0.000274753 -0.000004619 11 52 -0.000210549 -0.000379037 0.000080170 12 8 -0.000114124 0.000095457 -0.000010975 13 52 -0.000021045 -0.000007291 0.000208203 14 52 0.000151583 -0.000373071 -0.000228844 15 1 -0.000251557 0.000260539 0.000148982 16 52 -0.000005166 0.000336636 0.000305997 17 1 -0.000008389 -0.000106529 -0.000045002 18 52 -0.000117878 -0.000505372 0.000215891 19 1 0.000282339 0.000120914 0.000123647 20 48 -0.000160296 -0.000070777 -0.000266115 21 1 0.000085835 0.000047624 0.000120328 22 48 -0.000125834 0.000348241 -0.000416551 23 1 -0.000005557 0.000213582 0.000004179 24 52 -0.000334917 -0.000553417 0.000181517 25 52 0.000426282 -0.000024144 -0.000161421 26 52 0.000621527 -0.000088836 -0.000291736 27 52 -0.000383420 0.000638910 0.000142255 28 48 -0.000364528 0.000063436 -0.000083848 29 48 0.000226681 0.000206336 -0.000308653 30 48 -0.000124896 0.000096919 0.000006118 31 48 -0.000201267 0.000126494 -0.000177071 32 48 -0.000015855 -0.000038605 0.000186971 33 48 -0.000112947 0.000349256 0.000561925 34 52 -0.000005915 -0.000458032 0.000255678 35 52 -0.000068720 0.000110624 -0.000202153 36 48 0.000388993 -0.000062240 0.000269264 37 52 0.000214999 -0.000100537 -0.000031477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962984 RMS 0.000277613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000787057 RMS 0.000131127 Search for a local minimum. Step number 30 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 DE= -1.06D-04 DEPred=-1.30D-04 R= 8.14D-01 SS= 1.41D+00 RLast= 2.96D-01 DXNew= 4.0092D+00 8.8880D-01 Trust test= 8.14D-01 RLast= 2.96D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00135 0.00233 0.00299 0.00357 0.00451 Eigenvalues --- 0.00773 0.01163 0.01276 0.01394 0.01424 Eigenvalues --- 0.01489 0.01495 0.01698 0.01940 0.02312 Eigenvalues --- 0.02431 0.02443 0.02587 0.02665 0.02707 Eigenvalues --- 0.02909 0.03304 0.03461 0.03557 0.03703 Eigenvalues --- 0.04607 0.04692 0.04860 0.05089 0.05183 Eigenvalues --- 0.05258 0.05516 0.05744 0.05883 0.05997 Eigenvalues --- 0.06256 0.06455 0.06564 0.06612 0.06630 Eigenvalues --- 0.06769 0.06859 0.06992 0.07053 0.07133 Eigenvalues --- 0.07210 0.07299 0.07410 0.07516 0.07576 Eigenvalues --- 0.07626 0.07730 0.07775 0.07877 0.07951 Eigenvalues --- 0.08094 0.08147 0.08296 0.08330 0.08417 Eigenvalues --- 0.08493 0.08549 0.08955 0.09296 0.09356 Eigenvalues --- 0.09473 0.09734 0.09977 0.10155 0.10584 Eigenvalues --- 0.10926 0.11491 0.11839 0.12108 0.12298 Eigenvalues --- 0.12418 0.12664 0.12854 0.13044 0.13168 Eigenvalues --- 0.14017 0.15450 0.15977 0.16077 0.16264 Eigenvalues --- 0.16734 0.17644 0.18848 0.19287 0.20731 Eigenvalues --- 0.22200 0.22395 0.22809 0.25190 0.25617 Eigenvalues --- 0.26396 0.28392 0.30061 0.36363 0.37250 Eigenvalues --- 0.37285 0.37568 0.47475 0.54582 0.82971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.84814238D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08175 0.54763 -0.89732 0.30350 -0.03555 Iteration 1 RMS(Cart)= 0.02195878 RMS(Int)= 0.00024550 Iteration 2 RMS(Cart)= 0.00035151 RMS(Int)= 0.00002775 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002775 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.34551 0.00011 -0.00299 -0.00351 -0.00650 5.33901 R2 7.75825 0.00079 0.01317 0.06683 0.07996 7.83821 R3 5.83962 -0.00012 -0.00129 -0.00490 -0.00619 5.83343 R4 5.58059 0.00010 -0.00211 -0.00085 -0.00298 5.57762 R5 5.57852 0.00019 -0.00048 -0.00190 -0.00240 5.57613 R6 3.58638 -0.00032 0.00162 -0.00103 0.00059 3.58696 R7 5.46249 -0.00001 0.00024 -0.00250 -0.00222 5.46027 R8 5.46675 0.00007 0.00032 -0.00244 -0.00204 5.46472 R9 5.47361 -0.00003 0.00181 -0.00245 -0.00058 5.47303 R10 2.90108 -0.00017 -0.00013 -0.00036 -0.00048 2.90059 R11 2.06993 0.00017 -0.00063 0.00011 -0.00053 2.06941 R12 2.06449 -0.00011 0.00017 -0.00064 -0.00047 2.06402 R13 5.44655 0.00007 0.00068 0.00085 0.00151 5.44806 R14 5.43491 0.00016 -0.00037 0.00060 0.00023 5.43514 R15 2.86450 -0.00011 0.00019 0.00004 0.00023 2.86473 R16 2.06994 0.00029 -0.00017 -0.00010 -0.00027 2.06966 R17 2.07645 -0.00012 -0.00012 -0.00045 -0.00057 2.07589 R18 5.41784 0.00011 -0.00076 -0.00007 -0.00080 5.41703 R19 5.43006 0.00008 -0.00075 0.00027 -0.00046 5.42960 R20 2.62485 -0.00008 -0.00010 0.00040 0.00030 2.62515 R21 2.34248 0.00015 -0.00006 0.00026 0.00021 2.34269 R22 5.42671 0.00017 -0.00050 0.00021 -0.00028 5.42642 R23 5.42017 0.00015 0.00021 -0.00008 0.00013 5.42030 R24 1.86090 0.00018 0.00000 -0.00019 -0.00019 1.86072 R25 5.44260 -0.00006 -0.00098 -0.00027 -0.00123 5.44137 R26 5.44088 0.00017 -0.00096 0.00075 -0.00020 5.44069 R27 5.41827 -0.00021 0.00118 -0.00040 0.00077 5.41905 R28 5.43439 -0.00026 0.00104 -0.00061 0.00044 5.43482 R29 5.40968 0.00021 -0.00101 0.00102 0.00000 5.40969 R30 5.41383 -0.00018 0.00035 -0.00086 -0.00051 5.41332 R31 5.56634 0.00035 -0.00403 -0.00012 -0.00414 5.56221 R32 5.45887 -0.00023 0.00196 0.00024 0.00216 5.46104 R33 5.58545 0.00043 -0.00347 0.00094 -0.00252 5.58293 R34 5.46265 -0.00047 0.00109 -0.00103 0.00003 5.46268 R35 5.42932 -0.00014 0.00128 -0.00052 0.00077 5.43009 R36 5.43515 -0.00033 0.00090 -0.00108 -0.00017 5.43498 R37 5.60944 0.00020 -0.00172 0.00086 -0.00086 5.60859 R38 5.45254 -0.00050 0.00087 -0.00179 -0.00096 5.45158 R39 5.60999 0.00006 -0.00046 0.00058 0.00012 5.61011 R40 5.42915 -0.00028 0.00066 -0.00107 -0.00045 5.42870 R41 5.60841 0.00028 0.00019 0.00179 0.00199 5.61040 R42 5.44262 -0.00057 -0.00017 -0.00218 -0.00239 5.44024 R43 5.60443 0.00021 -0.00161 0.00066 -0.00095 5.60348 R44 5.45633 -0.00058 0.00030 -0.00191 -0.00165 5.45468 R45 5.48805 -0.00012 0.00124 0.00011 0.00135 5.48941 R46 5.46309 -0.00006 0.00104 -0.00047 0.00058 5.46367 R47 5.47350 -0.00019 0.00078 -0.00105 -0.00027 5.47322 R48 5.49052 -0.00005 -0.00073 -0.00063 -0.00136 5.48916 A1 2.70773 -0.00010 -0.00068 -0.00407 -0.00475 2.70298 A2 1.18789 -0.00006 0.00092 0.00117 0.00210 1.18999 A3 1.80151 0.00012 0.00024 0.00524 0.00552 1.80702 A4 1.67037 0.00003 -0.00047 0.00453 0.00404 1.67441 A5 1.52846 -0.00004 -0.00130 -0.00521 -0.00650 1.52196 A6 1.61013 -0.00006 0.00143 -0.00333 -0.00191 1.60822 A7 1.60522 0.00000 -0.00065 -0.00357 -0.00423 1.60099 A8 2.05715 0.00008 -0.00001 -0.00044 -0.00044 2.05670 A9 2.08316 -0.00009 0.00040 -0.00047 -0.00010 2.08305 A10 2.14223 0.00002 -0.00045 0.00138 0.00094 2.14317 A11 1.91607 -0.00022 0.00173 0.00033 0.00206 1.91813 A12 1.77764 0.00000 -0.00262 -0.00447 -0.00709 1.77056 A13 1.77370 0.00000 -0.00132 -0.00398 -0.00529 1.76840 A14 1.77079 -0.00002 -0.00249 -0.00391 -0.00638 1.76441 A15 2.03041 0.00001 0.00131 0.00258 0.00379 2.03420 A16 2.02383 0.00004 0.00200 0.00301 0.00487 2.02871 A17 2.02120 -0.00004 0.00108 0.00257 0.00355 2.02475 A18 1.93768 0.00022 -0.00101 0.00055 -0.00046 1.93722 A19 1.84006 -0.00005 0.00182 -0.00130 0.00052 1.84058 A20 1.91069 -0.00015 -0.00194 -0.00034 -0.00228 1.90840 A21 1.93801 0.00003 0.00043 0.00072 0.00116 1.93917 A22 1.95224 0.00006 -0.00023 0.00081 0.00057 1.95281 A23 1.88100 -0.00012 0.00107 -0.00061 0.00046 1.88146 A24 2.14526 -0.00006 -0.00007 0.00008 0.00005 2.14532 A25 2.15395 -0.00007 -0.00067 -0.00034 -0.00099 2.15295 A26 1.90526 0.00013 0.00135 0.00027 0.00154 1.90680 A27 1.95149 0.00003 -0.00022 -0.00006 -0.00028 1.95121 A28 1.94339 0.00004 0.00008 0.00057 0.00065 1.94404 A29 1.93071 0.00000 0.00035 -0.00046 -0.00011 1.93060 A30 1.90149 -0.00012 -0.00008 -0.00045 -0.00053 1.90096 A31 1.88048 0.00004 0.00016 0.00007 0.00023 1.88071 A32 1.85252 0.00000 -0.00030 0.00034 0.00004 1.85256 A33 2.13709 -0.00003 -0.00085 -0.00053 -0.00136 2.13574 A34 2.13652 -0.00004 -0.00081 -0.00031 -0.00110 2.13542 A35 1.89397 0.00008 -0.00026 -0.00067 -0.00104 1.89293 A36 1.93982 0.00003 0.00018 0.00040 0.00057 1.94039 A37 2.21398 -0.00002 0.00020 -0.00059 -0.00039 2.21359 A38 2.12931 -0.00001 -0.00037 0.00019 -0.00019 2.12912 A39 2.13405 -0.00008 -0.00014 -0.00065 -0.00075 2.13330 A40 2.13603 -0.00004 -0.00007 -0.00057 -0.00060 2.13543 A41 1.90496 0.00012 0.00017 -0.00036 -0.00026 1.90469 A42 1.93557 -0.00010 -0.00035 0.00006 -0.00030 1.93527 A43 1.83892 0.00008 0.00046 0.00292 0.00333 1.84225 A44 1.85820 -0.00006 0.00120 0.00347 0.00462 1.86282 A45 1.92261 -0.00002 0.00315 0.00008 0.00318 1.92579 A46 1.81284 0.00005 -0.00153 0.00151 -0.00003 1.81281 A47 1.77086 0.00005 -0.00175 0.00016 -0.00160 1.76926 A48 1.82338 -0.00020 0.00035 -0.00189 -0.00155 1.82183 A49 1.78856 -0.00010 0.00092 0.00046 0.00135 1.78991 A50 1.81510 0.00002 0.00034 0.00127 0.00157 1.81667 A51 1.82119 -0.00008 0.00411 -0.00081 0.00328 1.82447 A52 1.50991 -0.00007 0.00150 0.00212 0.00361 1.51352 A53 1.81070 0.00005 0.00119 0.00027 0.00145 1.81215 A54 1.25989 0.00009 0.00030 -0.00072 -0.00041 1.25948 A55 1.52535 0.00004 0.00066 0.00204 0.00269 1.52803 A56 1.80612 -0.00006 0.00157 0.00034 0.00191 1.80803 A57 1.26294 0.00007 0.00017 -0.00012 0.00005 1.26299 A58 2.14366 0.00001 -0.00154 0.00002 -0.00151 2.14216 A59 2.24158 -0.00013 0.00199 0.00023 0.00223 2.24381 A60 1.80339 0.00011 -0.00009 0.00046 0.00034 1.80373 A61 2.17082 0.00012 -0.00252 0.00009 -0.00242 2.16840 A62 2.20986 -0.00001 0.00077 -0.00030 0.00048 2.21034 A63 1.81240 -0.00014 0.00147 0.00026 0.00171 1.81412 A64 1.51198 -0.00008 0.00300 0.00321 0.00624 1.51822 A65 1.81296 0.00001 0.00147 0.00026 0.00170 1.81466 A66 1.26697 0.00015 0.00042 -0.00029 0.00013 1.26709 A67 1.50475 -0.00008 0.00210 0.00263 0.00475 1.50950 A68 1.81717 0.00002 0.00200 0.00077 0.00278 1.81995 A69 1.27093 0.00014 0.00039 -0.00002 0.00038 1.27132 A70 1.50236 0.00005 0.00185 0.00325 0.00510 1.50746 A71 1.82424 -0.00005 0.00093 0.00056 0.00148 1.82572 A72 1.26872 0.00015 -0.00024 0.00023 -0.00002 1.26870 A73 1.50429 -0.00007 0.00252 0.00318 0.00570 1.50999 A74 1.81475 0.00002 0.00074 0.00033 0.00105 1.81580 A75 1.26585 0.00017 0.00009 -0.00036 -0.00028 1.26557 A76 2.24839 0.00024 0.00015 0.00224 0.00235 2.25074 A77 2.22197 -0.00014 0.00069 -0.00050 0.00016 2.22213 A78 1.77067 -0.00013 0.00027 -0.00082 -0.00056 1.77010 A79 2.23982 0.00021 -0.00088 0.00116 0.00021 2.24003 A80 2.21232 -0.00012 0.00259 0.00115 0.00374 2.21606 A81 1.77878 -0.00010 -0.00016 -0.00097 -0.00118 1.77760 A82 2.24968 0.00017 -0.00338 0.00103 -0.00235 2.24733 A83 2.19436 -0.00004 0.00251 0.00093 0.00346 2.19782 A84 1.78178 -0.00012 0.00072 -0.00081 -0.00011 1.78167 A85 2.24823 0.00006 -0.00316 0.00077 -0.00239 2.24584 A86 2.21578 -0.00011 0.00299 0.00070 0.00369 2.21947 A87 1.77160 0.00005 0.00002 -0.00016 -0.00015 1.77144 A88 2.44226 0.00003 -0.00129 0.00019 -0.00117 2.44109 A89 2.43670 0.00027 -0.00047 0.00124 0.00071 2.43741 A90 1.58638 0.00018 -0.00213 -0.00106 -0.00319 1.58319 A91 1.59483 0.00001 -0.00168 -0.00258 -0.00428 1.59055 A92 2.43776 0.00012 0.00013 0.00120 0.00124 2.43900 A93 1.58516 0.00011 -0.00327 -0.00212 -0.00539 1.57977 D1 -1.73741 -0.00006 0.00182 -0.00372 -0.00189 -1.73930 D2 -1.52679 -0.00015 0.00563 -0.00448 0.00113 -1.52566 D3 0.48075 -0.00012 0.00561 -0.00663 -0.00102 0.47973 D4 2.67247 -0.00005 0.00510 -0.00200 0.00310 2.67557 D5 0.18297 -0.00002 0.00364 -0.00043 0.00320 0.18618 D6 2.28422 -0.00001 0.00359 -0.00069 0.00288 2.28711 D7 -1.91011 -0.00006 0.00337 -0.00069 0.00267 -1.90745 D8 -0.01237 0.00007 0.00004 0.00014 0.00018 -0.01219 D9 2.08888 0.00007 -0.00001 -0.00013 -0.00015 2.08874 D10 -2.10545 0.00003 -0.00023 -0.00013 -0.00036 -2.10581 D11 -2.06851 -0.00001 0.00008 0.00061 0.00069 -2.06782 D12 0.03274 0.00000 0.00003 0.00034 0.00037 0.03311 D13 2.12159 -0.00005 -0.00019 0.00034 0.00015 2.12174 D14 2.06995 -0.00003 0.00044 -0.00031 0.00014 2.07010 D15 -2.11198 -0.00002 0.00038 -0.00057 -0.00018 -2.11216 D16 -0.02313 -0.00007 0.00017 -0.00057 -0.00039 -0.02352 D17 -2.01651 -0.00002 0.00351 0.00195 0.00548 -2.01103 D18 2.22479 -0.00001 -0.00079 -0.00111 -0.00189 2.22290 D19 1.03701 0.00000 0.00182 0.00146 0.00328 1.04029 D20 -1.00488 0.00001 -0.00248 -0.00159 -0.00408 -1.00897 D21 2.62993 -0.00010 0.00277 -0.00504 -0.00230 2.62764 D22 0.58804 -0.00009 -0.00153 -0.00810 -0.00966 0.57838 D23 -0.54949 0.00002 0.00330 0.00848 0.01179 -0.53770 D24 -2.59138 0.00003 -0.00100 0.00542 0.00442 -2.58696 D25 -1.88127 -0.00001 -0.00106 0.00264 0.00155 -1.87972 D26 2.51308 0.00018 -0.00040 0.00416 0.00374 2.51682 D27 0.91810 -0.00010 -0.00061 -0.00122 -0.00183 0.91626 D28 -0.97074 0.00008 0.00004 0.00030 0.00035 -0.97039 D29 -0.62559 -0.00002 0.00008 0.00644 0.00654 -0.61906 D30 -2.51443 0.00016 0.00073 0.00797 0.00873 -2.50571 D31 2.55520 -0.00014 -0.00051 -0.00752 -0.00804 2.54716 D32 0.66636 0.00004 0.00014 -0.00599 -0.00585 0.66051 D33 -2.59122 -0.00016 0.00133 -0.00398 -0.00267 -2.59389 D34 1.79891 -0.00005 -0.00349 -0.00366 -0.00716 1.79175 D35 0.96356 -0.00006 0.00243 0.00005 0.00246 0.96601 D36 -0.92950 0.00005 -0.00240 0.00037 -0.00204 -0.93153 D37 2.50513 -0.00011 0.00058 -0.00795 -0.00738 2.49775 D38 0.61208 0.00000 -0.00424 -0.00763 -0.01187 0.60021 D39 -0.67622 0.00002 0.00119 0.00622 0.00740 -0.66882 D40 -2.56928 0.00013 -0.00363 0.00653 0.00291 -2.56637 D41 2.29088 0.00029 0.03273 0.00954 0.04227 2.33315 D42 -1.89208 0.00041 0.03381 0.00992 0.04373 -1.84835 D43 0.12704 0.00018 0.03509 0.00837 0.04346 0.17050 D44 1.35591 0.00003 0.00042 -0.00016 0.00025 1.35617 D45 -1.32434 -0.00001 -0.00158 -0.00025 -0.00180 -1.32614 D46 -0.55501 0.00003 0.00302 0.00621 0.00927 -0.54574 D47 3.04792 -0.00001 0.00101 0.00612 0.00722 3.05514 D48 -3.02237 0.00002 -0.00324 -0.00623 -0.00955 -3.03193 D49 0.58055 -0.00002 -0.00524 -0.00632 -0.01161 0.56895 D50 1.27218 0.00003 -0.00269 -0.00217 -0.00486 1.26732 D51 -1.31357 -0.00002 0.00179 0.00137 0.00317 -1.31040 D52 -3.09777 0.00003 -0.00605 -0.00883 -0.01493 -3.11270 D53 0.59966 -0.00002 -0.00156 -0.00528 -0.00690 0.59276 D54 -0.62938 0.00007 0.00059 0.00376 0.00436 -0.62502 D55 3.06804 0.00002 0.00507 0.00730 0.01240 3.08044 D56 1.31790 0.00000 0.00035 -0.00172 -0.00139 1.31650 D57 -1.28794 -0.00004 0.00039 0.00201 0.00240 -1.28554 D58 -0.59105 0.00000 0.00409 0.00468 0.00884 -0.58221 D59 3.08630 -0.00005 0.00413 0.00841 0.01263 3.09893 D60 -3.06200 -0.00003 -0.00223 -0.00770 -0.00997 -3.07197 D61 0.61535 -0.00007 -0.00219 -0.00397 -0.00618 0.60917 D62 3.04615 0.00007 0.01124 -0.00830 0.00294 3.04908 D63 -1.10536 -0.00003 0.01105 -0.00853 0.00252 -1.10284 D64 0.95021 0.00000 0.01095 -0.00804 0.00291 0.95312 D65 1.00504 -0.00002 0.00934 -0.00749 0.00185 1.00689 D66 3.13672 -0.00012 0.00915 -0.00772 0.00143 3.13815 D67 -1.09090 -0.00010 0.00905 -0.00723 0.00182 -1.08908 D68 -1.09706 0.00008 0.00784 -0.00777 0.00007 -1.09700 D69 1.03461 -0.00002 0.00765 -0.00800 -0.00035 1.03426 D70 3.09018 0.00000 0.00754 -0.00751 0.00004 3.09022 D71 -1.09297 -0.00008 -0.00175 -0.00310 -0.00485 -1.09783 D72 0.14105 -0.00001 -0.00120 -0.00330 -0.00448 0.13657 D73 1.64432 -0.00008 -0.00042 -0.00316 -0.00359 1.64073 D74 2.87834 -0.00002 0.00013 -0.00336 -0.00322 2.87513 D75 1.07048 0.00004 0.00270 0.00316 0.00586 1.07634 D76 -0.17159 -0.00006 0.00256 0.00278 0.00533 -0.16626 D77 -1.66438 0.00003 0.00119 0.00311 0.00430 -1.66008 D78 -2.90645 -0.00006 0.00105 0.00272 0.00377 -2.90268 D79 2.94980 0.00001 0.00880 -0.00596 0.00284 2.95264 D80 -0.20512 0.00001 0.00928 -0.00666 0.00261 -0.20251 D81 0.79429 0.00002 0.00889 -0.00631 0.00258 0.79686 D82 -2.36063 0.00002 0.00937 -0.00702 0.00235 -2.35828 D83 -1.20828 0.00005 0.00920 -0.00652 0.00269 -1.20559 D84 1.91999 0.00005 0.00968 -0.00722 0.00246 1.92245 D85 -1.02946 -0.00012 0.00179 -0.00135 0.00045 -1.02901 D86 0.21218 0.00001 0.00283 -0.00078 0.00209 0.21427 D87 1.62312 -0.00010 -0.00228 -0.00437 -0.00662 1.61649 D88 2.86475 0.00003 -0.00124 -0.00380 -0.00498 2.85977 D89 1.02941 0.00012 -0.00070 0.00232 0.00163 1.03104 D90 -0.21366 0.00000 -0.00137 0.00170 0.00028 -0.21338 D91 -1.62335 0.00010 0.00339 0.00541 0.00878 -1.61457 D92 -2.86643 -0.00002 0.00271 0.00479 0.00744 -2.85899 D93 3.11475 0.00009 0.00496 -0.00371 0.00124 3.11599 D94 -0.01427 0.00009 0.00450 -0.00304 0.00146 -0.01281 D95 -1.04479 -0.00008 -0.00123 -0.00128 -0.00250 -1.04729 D96 0.19415 0.00010 -0.00110 -0.00016 -0.00124 0.19291 D97 1.62294 -0.00008 -0.00132 -0.00462 -0.00592 1.61701 D98 2.86188 0.00011 -0.00118 -0.00351 -0.00466 2.85721 D99 1.04768 0.00014 0.00075 0.00159 0.00233 1.05000 D100 -0.19035 -0.00001 0.00006 0.00110 0.00115 -0.18920 D101 -1.61941 0.00015 0.00086 0.00496 0.00581 -1.61360 D102 -2.85743 0.00000 0.00017 0.00448 0.00463 -2.85280 D103 -1.72879 0.00004 -0.00182 -0.00545 -0.00728 -1.73607 D104 0.88123 0.00005 -0.00098 -0.00345 -0.00445 0.87678 D105 0.26885 0.00001 0.00121 0.00017 0.00140 0.27025 D106 2.87887 0.00002 0.00205 0.00216 0.00423 2.88310 D107 1.70238 0.00005 0.00173 0.00500 0.00677 1.70915 D108 -0.92278 0.00016 0.00212 0.00481 0.00696 -0.91582 D109 -0.28297 0.00000 -0.00086 -0.00030 -0.00118 -0.28416 D110 -2.90813 0.00010 -0.00048 -0.00049 -0.00099 -2.90912 D111 -1.69501 0.00004 -0.00046 -0.00366 -0.00413 -1.69913 D112 1.08017 -0.00012 0.00405 0.00004 0.00409 1.08426 D113 0.15451 0.00005 -0.00276 -0.00361 -0.00638 0.14813 D114 2.92968 -0.00011 0.00174 0.00009 0.00184 2.93152 D115 1.72143 -0.00003 0.00125 0.00549 0.00671 1.72814 D116 -1.01522 0.00003 -0.00424 0.00071 -0.00358 -1.01880 D117 -0.15922 -0.00004 0.00338 0.00437 0.00773 -0.15148 D118 -2.89586 0.00002 -0.00210 -0.00041 -0.00256 -2.89842 D119 -1.70406 0.00000 -0.00111 -0.00529 -0.00641 -1.71047 D120 1.01444 -0.00001 -0.00144 -0.00137 -0.00284 1.01161 D121 0.18435 -0.00004 0.00080 -0.00402 -0.00321 0.18115 D122 2.90285 -0.00005 0.00048 -0.00010 0.00037 2.90322 D123 1.68993 -0.00009 0.00163 0.00502 0.00665 1.69658 D124 -1.06324 -0.00010 0.00219 -0.00015 0.00205 -1.06118 D125 -0.17884 0.00003 -0.00082 0.00436 0.00353 -0.17532 D126 -2.93201 0.00002 -0.00026 -0.00081 -0.00107 -2.93308 D127 -0.45030 0.00004 0.00076 0.00018 0.00092 -0.44938 D128 2.27082 -0.00003 0.00055 0.00021 0.00074 2.27156 D129 -2.29410 -0.00002 0.00007 0.00053 0.00059 -2.29352 D130 0.42702 -0.00009 -0.00014 0.00055 0.00041 0.42742 D131 0.36040 0.00000 -0.00463 -0.00196 -0.00657 0.35383 D132 1.78629 -0.00007 -0.00333 0.00004 -0.00327 1.78302 D133 0.46790 -0.00009 -0.00094 0.00005 -0.00088 0.46702 D134 -2.25338 -0.00004 -0.00230 -0.00150 -0.00378 -2.25715 D135 2.30107 -0.00018 0.00047 -0.00027 0.00022 2.30129 D136 -0.42020 -0.00013 -0.00088 -0.00182 -0.00268 -0.42289 D137 -0.34576 0.00015 0.00245 0.00432 0.00676 -0.33900 D138 -1.79096 0.00006 0.00224 0.00226 0.00449 -1.78646 D139 -1.04490 -0.00013 0.00138 -0.00011 0.00125 -1.04365 D140 1.64359 -0.00013 0.00159 0.00150 0.00309 1.64668 D141 1.06072 -0.00003 -0.00142 -0.00096 -0.00238 1.05834 D142 -1.64774 0.00000 -0.00014 -0.00111 -0.00126 -1.64900 D143 -0.52376 0.00008 -0.00253 -0.00338 -0.00593 -0.52970 D144 2.28936 0.00000 0.00254 0.00078 0.00327 2.29263 D145 -2.36818 0.00006 -0.00298 -0.00260 -0.00558 -2.37376 D146 0.44494 -0.00001 0.00209 0.00157 0.00362 0.44856 D147 0.33270 -0.00005 -0.00768 -0.00406 -0.01176 0.32094 D148 1.76212 -0.00010 -0.00481 -0.00075 -0.00553 1.75659 D149 0.53051 -0.00007 0.00175 0.00228 0.00405 0.53455 D150 -2.31608 0.00008 -0.00196 -0.00058 -0.00253 -2.31861 D151 2.38123 -0.00004 0.00309 0.00220 0.00532 2.38655 D152 -0.46535 0.00011 -0.00062 -0.00066 -0.00126 -0.46661 D153 -0.32484 0.00001 0.00587 0.00274 0.00861 -0.31623 D154 -1.74609 0.00006 0.00418 0.00015 0.00430 -1.74180 D155 -0.51045 0.00006 0.00018 -0.00305 -0.00288 -0.51333 D156 2.31715 0.00004 0.00047 0.00123 0.00167 2.31882 D157 -2.36984 0.00015 -0.00020 -0.00249 -0.00269 -2.37254 D158 0.45776 0.00013 0.00009 0.00180 0.00186 0.45962 D159 0.33442 -0.00017 -0.00323 -0.00561 -0.00883 0.32559 D160 1.74988 -0.00005 -0.00162 -0.00218 -0.00379 1.74609 D161 0.50280 -0.00002 -0.00034 0.00262 0.00230 0.50510 D162 -2.29095 -0.00001 -0.00068 -0.00084 -0.00148 -2.29243 D163 2.35193 0.00000 -0.00045 0.00193 0.00148 2.35341 D164 -0.44182 0.00001 -0.00079 -0.00153 -0.00230 -0.44412 D165 -0.34315 0.00005 0.00634 0.00390 0.01023 -0.33292 D166 -1.76323 0.00008 0.00383 0.00066 0.00448 -1.75875 D167 -1.17600 0.00007 -0.00313 -0.00276 -0.00590 -1.18190 D168 1.67680 0.00001 0.00037 0.00069 0.00105 1.67785 D169 1.14655 0.00003 0.00189 0.00208 0.00403 1.15058 D170 -1.67369 0.00002 -0.00212 -0.00201 -0.00411 -1.67780 D171 -1.13500 -0.00010 0.00240 -0.00134 0.00106 -1.13394 D172 1.67368 -0.00005 0.00115 0.00201 0.00317 1.67685 D173 1.15504 0.00020 -0.00173 0.00319 0.00147 1.15651 D174 -1.68065 0.00017 -0.00049 -0.00101 -0.00149 -1.68214 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.136540 0.001800 NO RMS Displacement 0.021914 0.001200 NO Predicted change in Energy=-5.617338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.054815 -0.182743 -1.383300 2 16 0 -4.757380 -0.568325 -4.166300 3 52 0 -3.729876 0.025547 2.541675 4 6 0 -4.651565 1.111550 -5.043660 5 48 0 -0.863336 -0.030728 2.182935 6 6 0 -3.499684 1.130637 -6.057964 7 48 0 -4.876633 2.539253 3.395345 8 6 0 -3.477866 2.416365 -6.860796 9 48 0 -4.927183 -2.362042 3.661436 10 8 0 -2.304518 2.529145 -7.595863 11 52 0 -2.084977 -0.230260 -2.224047 12 8 0 -4.366228 3.279901 -6.905187 13 52 0 -6.390395 2.442117 -1.188446 14 52 0 -6.453603 -2.729702 -0.870103 15 1 0 -5.617957 1.241970 -5.541938 16 52 0 0.655916 2.270868 1.342600 17 1 0 -4.550762 1.903365 -4.298115 18 52 0 0.603742 -2.420490 1.543423 19 1 0 -2.530435 1.003996 -5.563975 20 48 0 -0.961427 -2.559845 -0.958391 21 1 0 -3.593392 0.295482 -6.765397 22 48 0 -0.884771 2.161981 -1.162993 23 1 0 -2.305039 3.354095 -8.133443 24 52 0 -7.681685 2.855698 3.894111 25 52 0 -3.807445 5.075609 2.571243 26 52 0 -3.893293 -4.987647 3.129457 27 52 0 -7.733330 -2.552892 4.223795 28 48 0 -4.335624 4.187914 -0.212002 29 48 0 -8.116192 2.033544 1.075615 30 48 0 -8.161994 -2.069064 1.329877 31 48 0 -4.436536 -4.416104 0.267192 32 48 0 -1.269422 4.425352 1.392991 33 48 0 -1.355475 -4.523469 1.852044 34 52 0 -1.826849 4.856511 -1.514801 35 52 0 -1.948849 -5.258298 -0.973620 36 48 0 -8.692034 0.153791 3.929540 37 52 0 -10.170088 0.017920 1.355064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.825284 0.000000 3 Te 4.147804 6.812150 0.000000 4 C 3.903337 1.898140 7.717916 0.000000 5 Cd 5.505419 7.467622 2.889448 8.238880 0.000000 6 C 5.098616 2.836664 8.673407 1.534929 8.729920 7 Cd 5.502405 8.176169 2.891803 8.561881 4.917448 8 C 6.264591 4.219696 9.704946 2.526281 9.726926 9 Cd 5.496817 8.032417 2.896203 9.376594 4.912824 10 O 7.315355 5.231897 10.538943 3.745924 10.210527 11 Te 3.086917 3.320900 5.048092 4.042035 4.577522 12 O 6.554029 4.739551 10.011941 2.872011 10.287103 13 Te 2.951548 4.538404 5.179959 4.433578 6.930336 14 Te 2.950759 4.291112 5.162394 5.951566 6.917845 15 H 4.431841 2.431078 8.389836 1.095083 9.159686 16 Te 6.786986 8.228777 5.070938 8.384371 2.882990 17 H 3.619677 2.483811 7.140223 1.092232 7.703365 18 Te 6.752221 8.048173 5.075415 9.136915 2.876153 19 H 5.025822 3.063490 8.252126 2.186661 7.991526 20 Cd 4.752577 5.354073 5.157424 6.617075 4.034103 21 H 5.597448 2.975959 9.311986 2.179466 9.361211 22 Cd 4.789106 5.609949 5.136490 5.509239 4.000458 23 H 8.101538 6.094060 11.272423 4.481288 10.952770 24 Te 6.632016 9.232861 5.045358 9.597262 7.599307 25 Te 6.696612 8.840297 5.050744 8.626300 5.907050 26 Te 6.693370 8.573513 5.050179 10.226193 5.886221 27 Te 6.650682 9.120773 5.050299 10.431258 7.597581 28 Cd 4.581683 6.199690 5.027421 5.736616 5.965689 29 Cd 4.508905 6.747519 5.041939 7.092196 7.621764 30 Cd 4.535867 6.637136 5.049704 7.941120 7.625806 31 Cd 4.585601 5.879133 5.039931 7.668530 5.972382 32 Cd 6.578110 8.246719 5.170261 7.990660 4.543740 33 Cd 6.557016 7.964709 5.177539 9.495703 4.531711 34 Te 5.985912 6.711729 6.588984 5.869974 6.203766 35 Te 5.964572 6.330632 6.591538 8.027755 6.202392 36 Cd 6.447394 9.030260 5.154186 9.887417 8.023290 37 Te 5.805594 7.754131 6.548621 8.520199 9.343627 6 7 8 9 10 6 C 0.000000 7 Cd 9.656357 0.000000 8 C 1.515952 10.351815 0.000000 9 Cd 10.426087 4.908773 11.646934 0.000000 10 O 2.397786 11.288159 1.389168 12.551051 0.000000 11 Te 4.307244 6.858653 5.517627 6.874703 6.043089 12 O 2.467392 10.339731 1.239699 11.991652 2.300286 13 Te 5.812778 4.828255 6.376444 6.981568 7.599800 14 Te 7.109273 6.960084 8.439515 4.795829 9.492430 15 H 2.183062 9.061321 2.774631 9.907986 4.105399 16 Te 8.563730 5.907190 9.187220 7.616551 9.419501 17 H 2.190649 7.726569 2.825174 9.038244 4.038856 18 Te 9.339683 7.619920 10.520721 5.922882 10.792748 19 H 1.095219 9.387816 2.138728 10.108553 2.550625 20 Cd 6.787344 7.764320 8.119945 6.091729 8.470995 21 H 1.098511 10.484364 2.126168 10.842522 2.709265 22 Cd 5.644659 6.070893 6.265286 7.751322 6.597903 23 H 3.267805 11.840186 1.968372 13.366713 0.984649 24 Te 10.932006 2.866569 11.555653 5.904763 12.690156 25 Te 9.493194 2.873222 9.805282 7.600064 10.588358 26 Te 11.045226 7.595518 12.441749 2.871539 13.193137 27 Te 11.713527 5.897202 12.871311 2.868298 13.964363 28 Cd 6.649888 4.002964 6.934018 7.632521 7.835708 29 Cd 8.544901 4.016420 9.200394 6.014767 10.450632 30 Cd 9.303516 6.024644 10.447356 3.998250 11.624215 31 Cd 8.464728 7.639112 9.920176 3.997600 10.705589 32 Cd 8.446652 4.536382 8.777143 8.037025 9.244811 33 Cd 9.956644 8.041292 11.339286 4.550029 11.828059 34 Te 6.109078 6.227391 6.104083 9.408135 6.528715 35 Te 8.311084 9.405402 9.792710 6.224349 10.228630 36 Cd 11.298892 4.531344 12.195825 4.536011 13.389458 37 Te 10.034212 6.208102 10.864563 6.202550 12.177542 11 12 13 14 15 11 Te 0.000000 12 O 6.280001 0.000000 13 Te 5.172108 6.122112 0.000000 14 Te 5.212031 8.768962 5.181993 0.000000 15 H 5.065355 2.752895 4.581474 6.188581 0.000000 16 Te 5.146756 9.709072 7.489060 8.969225 9.371071 17 H 3.864481 2.953935 3.653018 6.069381 1.767327 18 Te 5.120561 11.339051 8.945726 7.465041 10.115607 19 H 3.588446 3.216945 6.009388 7.166881 3.096758 20 Cd 2.879447 9.003315 7.385543 5.495511 7.559496 21 H 4.814102 3.086029 6.598003 7.217135 2.547853 22 Cd 2.879087 6.807576 5.512805 7.417967 6.513420 23 H 6.914982 2.400545 8.108934 10.343078 4.706633 24 Te 8.847493 11.304735 5.260310 7.443293 9.792962 25 Te 7.356218 9.661239 5.267084 8.931287 9.154150 26 Te 7.386660 13.010384 8.948810 5.258325 10.815530 27 Te 8.881058 13.008194 7.486385 5.255165 10.688561 28 Cd 5.351074 6.754566 2.867636 7.264457 6.223439 29 Cd 7.237965 8.905551 2.875984 5.407266 7.117568 30 Cd 7.276106 10.527846 5.461801 2.862683 8.040953 31 Cd 5.409011 10.520288 7.278163 2.864603 8.194850 32 Cd 5.951707 8.930959 6.068064 9.120971 8.782763 33 Cd 5.964757 12.109761 9.116709 6.051329 10.299515 34 Te 5.142460 6.163636 5.173176 8.909159 6.607211 35 Te 5.182978 10.673708 8.892124 5.166945 8.751307 36 Cd 9.036998 12.077934 6.060344 6.030065 10.017135 37 Te 8.845375 10.609291 5.160645 5.129625 8.353971 16 17 18 19 20 16 Te 0.000000 17 H 7.685195 0.000000 18 Te 4.695944 8.910006 0.000000 19 H 7.710939 2.548135 8.489127 0.000000 20 Cd 5.589825 6.630032 2.954361 6.031099 0.000000 21 H 9.364741 3.096664 9.696851 1.753648 6.985803 22 Cd 2.943394 4.830669 5.526246 4.839193 4.726878 23 H 9.986792 4.675214 11.638237 3.489403 9.394751 24 Te 8.738868 8.821688 10.100108 10.927926 9.901351 25 Te 5.412737 7.602876 8.758223 9.186434 8.880219 26 Te 8.750669 10.153184 5.415637 10.645794 5.585747 27 Te 10.096999 10.129656 8.758350 11.641393 8.527237 28 Cd 5.568421 4.686339 8.435037 6.483800 7.581197 29 Cd 8.779378 6.450288 9.802780 8.737552 8.742257 30 Cd 9.828056 7.777884 8.775376 9.417184 7.571341 31 Cd 8.473793 7.796844 5.569169 8.186160 4.126031 32 Cd 2.889856 7.036781 7.099079 7.854630 7.376777 33 Cd 7.104100 9.451905 2.890726 9.323665 3.451034 34 Te 4.584147 4.887495 8.259252 5.633180 7.487381 35 Te 8.296867 8.313341 4.572131 7.786265 2.873479 36 Cd 9.927660 9.375791 9.936394 11.349669 9.540334 37 Te 11.057951 8.190858 11.047929 10.354214 9.838516 21 22 23 24 25 21 H 0.000000 22 Cd 6.496721 0.000000 23 H 3.589779 7.212868 0.000000 24 Te 11.700169 8.500210 13.184034 0.000000 25 Te 10.491343 5.565587 10.945827 4.657008 0.000000 26 Te 11.220942 8.865298 14.105322 8.743836 10.079092 27 Te 12.083653 9.907082 14.732962 5.418875 8.737135 28 Cd 7.658259 4.113049 8.219961 5.461784 2.968742 29 Cd 9.217269 7.571083 10.969052 2.967937 5.482368 30 Cd 9.591489 8.779186 12.380185 5.573084 8.458689 31 Cd 8.506894 7.611285 11.640014 8.750122 9.787595 32 Cd 9.434826 3.435674 9.642252 7.059499 2.872746 33 Cd 10.123776 7.348962 12.754121 9.931922 9.933362 34 Te 7.175822 2.876069 6.803848 8.218192 4.546044 35 Te 8.191073 7.498577 11.205500 11.063324 11.081970 36 Cd 11.848963 9.535201 14.019672 2.884850 7.066008 37 Te 10.453318 9.856709 12.767961 4.548834 8.218427 26 27 28 29 30 26 Te 0.000000 27 Te 4.676696 0.000000 28 Cd 9.775066 8.755522 0.000000 29 Cd 8.446790 5.576111 4.537836 0.000000 30 Cd 5.475255 2.965232 7.494549 4.110734 0.000000 31 Cd 2.968894 5.476780 8.617943 7.469363 4.529562 32 Cd 9.924947 9.924286 3.469001 7.259458 9.470426 33 Cd 2.878848 7.084166 9.435558 9.450108 7.254341 34 Te 11.079114 11.077782 2.904868 7.364457 9.807641 35 Te 4.548556 8.233624 9.772802 9.767622 7.353943 36 Cd 7.078307 2.886491 7.239118 3.465538 3.461253 37 Te 8.222063 4.558123 7.340675 2.891249 2.896304 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.458826 0.000000 33 Cd 3.466442 8.961000 0.000000 34 Te 9.796293 2.991968 9.977066 0.000000 35 Te 2.904736 9.991774 2.979336 10.130010 0.000000 36 Cd 7.239199 8.931712 8.945270 9.944204 9.939931 37 Te 7.329233 9.932208 9.928172 10.062690 10.042411 36 37 36 Cd 0.000000 37 Te 2.971706 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.172457 -0.046731 2.395560 2 16 0 1.214336 0.913081 4.840040 3 52 0 -0.379191 -0.031731 -1.715369 4 6 0 2.718976 -0.124256 5.352800 5 48 0 1.591575 1.908960 -2.551259 6 6 0 3.881370 0.774715 5.796306 7 48 0 0.167822 -2.794441 -2.371675 8 6 0 5.046299 -0.034456 6.331371 9 48 0 -3.148892 0.793838 -1.902938 10 8 0 6.173223 0.759938 6.500984 11 52 0 2.406369 2.036863 1.951347 12 8 0 5.045687 -1.241975 6.611994 13 52 0 0.928681 -2.899758 2.395090 14 52 0 -2.592345 0.873762 2.859819 15 1 0 2.371244 -0.754916 6.177758 16 52 0 4.404759 1.305719 -2.734906 17 1 0 3.003881 -0.780825 4.527744 18 52 0 1.248906 4.747180 -2.236087 19 1 0 4.235106 1.405120 4.973526 20 48 0 1.127231 4.280828 0.678696 21 1 0 3.557933 1.461668 6.590165 22 48 0 4.320270 0.832912 0.169037 23 1 0 6.920082 0.235335 6.870481 24 52 0 -1.649453 -4.914558 -1.723728 25 52 0 2.833933 -3.864467 -2.419629 26 52 0 -3.968900 3.512369 -1.475251 27 52 0 -5.320990 -0.958462 -1.240695 28 48 0 3.012907 -3.057962 0.431852 29 48 0 -1.353093 -4.090977 1.112208 30 48 0 -4.144049 -1.095107 1.477529 31 48 0 -2.822136 3.231225 1.248757 32 48 0 4.529088 -1.548326 -2.298746 33 48 0 -1.511962 5.011806 -1.421298 34 52 0 5.593540 -1.725672 0.491838 35 52 0 -1.259534 5.669510 1.473551 36 48 0 -4.073374 -3.546733 -0.964766 37 52 0 -4.107413 -3.947324 1.979619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0112235 0.0108948 0.0080409 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3413.3733335046 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13271 LenP2D= 33180. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44304937 A.U. after 14 cycles Convg = 0.5517D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13271 LenP2D= 33180. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000474064 0.000255237 -0.000942029 2 16 0.000542053 0.000196369 -0.000293350 3 52 0.000366664 -0.000061542 0.000894685 4 6 0.000313995 -0.000830229 0.000121651 5 48 -0.000104662 0.000092771 0.000001005 6 6 -0.000626856 0.000195255 -0.000233489 7 48 -0.000020126 -0.000047721 -0.000225705 8 6 0.000193150 -0.000057584 -0.000025325 9 48 0.000036936 0.000208239 -0.000165996 10 8 -0.000181569 -0.000371315 0.000183234 11 52 -0.000236186 -0.000422869 -0.000121638 12 8 0.000016390 0.000024352 0.000011221 13 52 -0.000031062 -0.000027749 0.000301184 14 52 0.000117869 -0.000324512 -0.000318853 15 1 -0.000340594 0.000357479 0.000101345 16 52 0.000014370 0.000370085 0.000409250 17 1 -0.000023078 0.000146045 -0.000066561 18 52 -0.000048399 -0.000507898 0.000273302 19 1 0.000355251 0.000081064 0.000299301 20 48 -0.000109551 -0.000119780 -0.000314419 21 1 0.000091184 -0.000079296 -0.000026521 22 48 -0.000128745 0.000345459 -0.000488010 23 1 -0.000001731 0.000270147 -0.000083756 24 52 -0.000363752 -0.000532514 0.000288052 25 52 0.000445539 0.000041582 -0.000163330 26 52 0.000598099 -0.000145848 -0.000276696 27 52 -0.000380744 0.000607536 0.000242149 28 48 -0.000384661 0.000109735 -0.000075716 29 48 0.000201614 0.000325760 -0.000343702 30 48 -0.000112708 0.000012496 0.000018978 31 48 -0.000246670 0.000090105 -0.000051685 32 48 -0.000008518 -0.000095536 0.000140354 33 48 -0.000084542 0.000350541 0.000471600 34 52 -0.000022182 -0.000553508 0.000363705 35 52 -0.000075647 0.000253928 -0.000105515 36 48 0.000343730 -0.000023890 0.000276971 37 52 0.000369202 -0.000132393 -0.000075690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942029 RMS 0.000300762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000741127 RMS 0.000143845 Search for a local minimum. Step number 31 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 DE= -8.46D-05 DEPred=-5.62D-05 R= 1.51D+00 SS= 1.41D+00 RLast= 1.30D-01 DXNew= 4.0092D+00 3.9086D-01 Trust test= 1.51D+00 RLast= 1.30D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 ITU= -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00085 0.00216 0.00244 0.00430 0.00459 Eigenvalues --- 0.00761 0.01161 0.01262 0.01380 0.01396 Eigenvalues --- 0.01479 0.01508 0.01692 0.01943 0.02315 Eigenvalues --- 0.02415 0.02447 0.02569 0.02650 0.02695 Eigenvalues --- 0.02923 0.03314 0.03466 0.03550 0.03702 Eigenvalues --- 0.04621 0.04710 0.04867 0.05120 0.05179 Eigenvalues --- 0.05256 0.05626 0.05789 0.05884 0.06001 Eigenvalues --- 0.06243 0.06451 0.06540 0.06626 0.06631 Eigenvalues --- 0.06765 0.06864 0.07009 0.07056 0.07166 Eigenvalues --- 0.07254 0.07281 0.07425 0.07519 0.07598 Eigenvalues --- 0.07626 0.07735 0.07752 0.07846 0.07968 Eigenvalues --- 0.08093 0.08152 0.08303 0.08340 0.08408 Eigenvalues --- 0.08473 0.08548 0.08951 0.09198 0.09414 Eigenvalues --- 0.09528 0.09797 0.09921 0.10158 0.10372 Eigenvalues --- 0.10739 0.11568 0.11871 0.12010 0.12280 Eigenvalues --- 0.12426 0.12676 0.12778 0.13132 0.13253 Eigenvalues --- 0.14304 0.15459 0.15915 0.16024 0.16106 Eigenvalues --- 0.16718 0.17547 0.18785 0.19283 0.20612 Eigenvalues --- 0.22227 0.22644 0.22964 0.25253 0.25622 Eigenvalues --- 0.26395 0.28372 0.30069 0.36857 0.37275 Eigenvalues --- 0.37315 0.37453 0.47554 0.54602 0.83004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.53594714D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.93662 -1.00282 -2.39500 1.04482 0.41639 Iteration 1 RMS(Cart)= 0.02827467 RMS(Int)= 0.00810710 Iteration 2 RMS(Cart)= 0.01053213 RMS(Int)= 0.00026154 Iteration 3 RMS(Cart)= 0.00003355 RMS(Int)= 0.00026068 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.33901 0.00006 -0.01811 -0.00730 -0.02541 5.31361 R2 7.83821 0.00074 0.25838 0.10784 0.36575 8.20396 R3 5.83343 -0.00007 -0.02003 -0.00498 -0.02467 5.80875 R4 5.57762 0.00014 -0.01038 0.00093 -0.00923 5.56839 R5 5.57613 0.00020 -0.00839 -0.00035 -0.00856 5.56757 R6 3.58696 -0.00038 0.00067 0.00023 0.00090 3.58787 R7 5.46027 -0.00001 -0.00823 -0.00409 -0.01198 5.44829 R8 5.46472 0.00005 -0.00711 -0.00364 -0.01021 5.45450 R9 5.47303 -0.00009 -0.00394 -0.00369 -0.00710 5.46593 R10 2.90059 -0.00020 -0.00190 0.00016 -0.00174 2.89885 R11 2.06941 0.00030 -0.00111 0.00085 -0.00026 2.06914 R12 2.06402 0.00006 -0.00132 0.00057 -0.00075 2.06327 R13 5.44806 0.00005 0.00508 0.00093 0.00593 5.45399 R14 5.43514 0.00018 0.00160 0.00180 0.00333 5.43847 R15 2.86473 -0.00016 0.00040 0.00021 0.00062 2.86535 R16 2.06966 0.00044 -0.00078 0.00035 -0.00043 2.06924 R17 2.07589 0.00007 -0.00083 0.00048 -0.00035 2.07554 R18 5.41703 0.00016 -0.00113 0.00072 -0.00030 5.41673 R19 5.42960 0.00012 -0.00004 0.00077 0.00078 5.43038 R20 2.62515 -0.00022 0.00041 -0.00035 0.00006 2.62521 R21 2.34269 0.00001 0.00053 -0.00015 0.00038 2.34307 R22 5.42642 0.00021 0.00037 0.00142 0.00189 5.42831 R23 5.42030 0.00018 0.00123 0.00094 0.00225 5.42254 R24 1.86072 0.00027 -0.00030 0.00035 0.00005 1.86076 R25 5.44137 -0.00005 -0.00340 0.00067 -0.00261 5.43876 R26 5.44069 0.00018 -0.00056 0.00201 0.00152 5.44220 R27 5.41905 -0.00025 0.00074 -0.00066 0.00010 5.41915 R28 5.43482 -0.00031 0.00056 -0.00078 -0.00022 5.43460 R29 5.40969 0.00018 0.00115 0.00166 0.00274 5.41243 R30 5.41332 -0.00018 -0.00176 0.00048 -0.00129 5.41202 R31 5.56221 0.00041 -0.00975 0.00325 -0.00643 5.55578 R32 5.46104 -0.00026 0.00399 -0.00181 0.00185 5.46289 R33 5.58293 0.00046 -0.00660 0.00256 -0.00391 5.57902 R34 5.46268 -0.00044 -0.00153 -0.00247 -0.00432 5.45836 R35 5.43009 -0.00023 0.00089 -0.00353 -0.00269 5.42740 R36 5.43498 -0.00038 -0.00112 -0.00283 -0.00400 5.43098 R37 5.60859 0.00023 -0.00272 0.00280 0.00016 5.60875 R38 5.45158 -0.00047 -0.00339 -0.00379 -0.00749 5.44409 R39 5.61011 -0.00001 -0.00007 -0.00060 -0.00058 5.60952 R40 5.42870 -0.00026 -0.00182 -0.00230 -0.00442 5.42428 R41 5.61040 0.00019 0.00267 -0.00049 0.00227 5.61266 R42 5.44024 -0.00049 -0.00711 -0.00267 -0.01008 5.43016 R43 5.60348 0.00024 -0.00333 0.00166 -0.00163 5.60184 R44 5.45468 -0.00051 -0.00525 -0.00343 -0.00899 5.44568 R45 5.48941 -0.00016 0.00262 -0.00117 0.00138 5.49079 R46 5.46367 -0.00010 0.00015 -0.00180 -0.00174 5.46193 R47 5.47322 -0.00024 0.00009 -0.00347 -0.00349 5.46974 R48 5.48916 -0.00006 -0.00198 -0.00235 -0.00439 5.48476 A1 2.70298 -0.00021 -0.01570 -0.00640 -0.02175 2.68123 A2 1.18999 -0.00021 0.00607 0.00174 0.00805 1.19804 A3 1.80702 0.00020 0.01982 0.00957 0.02907 1.83609 A4 1.67441 0.00007 0.01669 0.00921 0.02567 1.70008 A5 1.52196 -0.00001 -0.02123 -0.00814 -0.02935 1.49261 A6 1.60822 -0.00009 -0.01126 -0.00656 -0.01796 1.59026 A7 1.60099 -0.00001 -0.01421 -0.00767 -0.02196 1.57903 A8 2.05670 0.00009 -0.00271 -0.00030 -0.00412 2.05259 A9 2.08305 -0.00011 -0.00043 -0.00064 -0.00223 2.08082 A10 2.14317 0.00003 0.00490 0.00148 0.00530 2.14847 A11 1.91813 -0.00046 0.00475 0.00017 0.00492 1.92305 A12 1.77056 0.00000 -0.01843 -0.01010 -0.02850 1.74206 A13 1.76840 0.00001 -0.01492 -0.01101 -0.02575 1.74266 A14 1.76441 -0.00001 -0.01528 -0.01199 -0.02713 1.73728 A15 2.03420 0.00000 0.01008 0.00631 0.01520 2.04939 A16 2.02871 0.00003 0.01181 0.00718 0.01785 2.04656 A17 2.02475 -0.00003 0.00931 0.00777 0.01598 2.04073 A18 1.93722 -0.00008 -0.00132 -0.00030 -0.00162 1.93561 A19 1.84058 0.00005 -0.00197 0.00273 0.00076 1.84134 A20 1.90840 0.00010 -0.00198 -0.00002 -0.00200 1.90640 A21 1.93917 0.00020 0.00198 -0.00058 0.00140 1.94057 A22 1.95281 -0.00008 0.00263 -0.00198 0.00065 1.95346 A23 1.88146 -0.00018 0.00038 0.00045 0.00082 1.88229 A24 2.14532 -0.00005 0.00016 0.00114 0.00168 2.14700 A25 2.15295 -0.00004 -0.00210 0.00086 -0.00090 2.15206 A26 1.90680 0.00010 0.00177 0.00098 0.00197 1.90878 A27 1.95121 0.00013 -0.00071 0.00029 -0.00043 1.95079 A28 1.94404 -0.00011 0.00184 -0.00027 0.00157 1.94561 A29 1.93060 0.00003 -0.00124 -0.00053 -0.00177 1.92883 A30 1.90096 -0.00006 0.00087 0.00029 0.00116 1.90212 A31 1.88071 -0.00003 -0.00069 -0.00032 -0.00101 1.87970 A32 1.85256 0.00004 -0.00009 0.00056 0.00048 1.85304 A33 2.13574 0.00000 -0.00322 0.00115 -0.00167 2.13407 A34 2.13542 -0.00003 -0.00242 0.00149 -0.00066 2.13477 A35 1.89293 0.00008 -0.00358 0.00131 -0.00308 1.88985 A36 1.94039 -0.00008 0.00145 0.00006 0.00151 1.94190 A37 2.21359 0.00006 -0.00076 -0.00018 -0.00095 2.21264 A38 2.12912 0.00002 -0.00073 0.00013 -0.00061 2.12851 A39 2.13330 -0.00006 -0.00364 0.00160 -0.00168 2.13162 A40 2.13543 -0.00003 -0.00304 0.00137 -0.00125 2.13418 A41 1.90469 0.00012 -0.00132 0.00265 0.00047 1.90516 A42 1.93527 -0.00007 -0.00122 0.00048 -0.00074 1.93454 A43 1.84225 0.00009 0.01066 0.00633 0.01699 1.85925 A44 1.86282 -0.00009 0.01490 0.00658 0.02152 1.88435 A45 1.92579 -0.00010 0.00225 0.00148 0.00305 1.92884 A46 1.81281 0.00006 0.00440 0.00418 0.00871 1.82152 A47 1.76926 0.00009 -0.00165 0.00345 0.00202 1.77128 A48 1.82183 -0.00024 -0.00678 0.00054 -0.00658 1.81526 A49 1.78991 -0.00008 0.00319 0.00431 0.00771 1.79761 A50 1.81667 0.00003 0.00505 0.00484 0.00999 1.82665 A51 1.82447 -0.00017 -0.00042 0.00252 0.00182 1.82629 A52 1.51352 -0.00009 0.00915 0.00242 0.01149 1.52501 A53 1.81215 0.00003 0.00318 -0.00036 0.00272 1.81486 A54 1.25948 0.00011 -0.00006 0.00034 0.00021 1.25969 A55 1.52803 0.00002 0.00765 0.00258 0.01018 1.53821 A56 1.80803 -0.00008 0.00381 -0.00056 0.00318 1.81121 A57 1.26299 0.00008 0.00012 0.00022 0.00027 1.26325 A58 2.14216 0.00006 0.00010 -0.00169 -0.00135 2.14081 A59 2.24381 -0.00016 0.00261 0.00111 0.00363 2.24744 A60 1.80373 0.00006 0.00084 -0.00115 -0.00048 1.80326 A61 2.16840 0.00017 -0.00119 -0.00162 -0.00255 2.16586 A62 2.21034 0.00000 -0.00142 0.00031 -0.00127 2.20907 A63 1.81412 -0.00021 0.00349 -0.00116 0.00224 1.81635 A64 1.51822 -0.00015 0.01570 0.00256 0.01837 1.53659 A65 1.81466 -0.00002 0.00336 -0.00015 0.00311 1.81778 A66 1.26709 0.00018 0.00070 0.00165 0.00228 1.26937 A67 1.50950 -0.00011 0.01215 0.00154 0.01371 1.52321 A68 1.81995 0.00000 0.00630 -0.00030 0.00600 1.82596 A69 1.27132 0.00014 0.00187 0.00107 0.00289 1.27421 A70 1.50746 0.00000 0.01413 0.00125 0.01543 1.52288 A71 1.82572 -0.00006 0.00452 -0.00091 0.00359 1.82931 A72 1.26870 0.00016 0.00071 0.00082 0.00143 1.27012 A73 1.50999 -0.00014 0.01557 0.00097 0.01659 1.52657 A74 1.81580 0.00002 0.00291 -0.00018 0.00264 1.81844 A75 1.26557 0.00021 0.00066 0.00081 0.00130 1.26687 A76 2.25074 0.00027 0.00837 0.00105 0.00943 2.26017 A77 2.22213 -0.00015 -0.00181 0.00062 -0.00121 2.22092 A78 1.77010 -0.00016 -0.00150 -0.00174 -0.00332 1.76678 A79 2.24003 0.00027 0.00297 -0.00075 0.00206 2.24209 A80 2.21606 -0.00021 0.00665 0.00247 0.00912 2.22518 A81 1.77760 -0.00009 -0.00227 -0.00221 -0.00466 1.77294 A82 2.24733 0.00025 0.00109 -0.00127 -0.00027 2.24706 A83 2.19782 -0.00014 0.00456 0.00173 0.00633 2.20415 A84 1.78167 -0.00012 -0.00115 -0.00111 -0.00234 1.77933 A85 2.24584 0.00015 0.00172 -0.00133 0.00029 2.24613 A86 2.21947 -0.00015 0.00398 0.00240 0.00636 2.22583 A87 1.77144 0.00000 -0.00112 -0.00147 -0.00265 1.76880 A88 2.44109 0.00004 -0.00144 0.00311 0.00114 2.44223 A89 2.43741 0.00026 0.00184 0.00438 0.00568 2.44309 A90 1.58319 0.00025 -0.00831 0.00203 -0.00658 1.57662 A91 1.59055 0.00009 -0.01078 0.00108 -0.00999 1.58056 A92 2.43900 0.00012 0.00397 0.00417 0.00758 2.44658 A93 1.57977 0.00021 -0.01301 0.00138 -0.01193 1.56784 D1 -1.73930 -0.00005 0.01174 0.00283 0.01451 -1.72479 D2 -1.52566 -0.00015 0.01299 0.00132 0.01431 -1.51135 D3 0.47973 -0.00014 0.00395 -0.00202 0.00143 0.48116 D4 2.67557 -0.00002 0.02091 0.00588 0.02735 2.70292 D5 0.18618 -0.00003 0.00166 -0.00073 0.00099 0.18716 D6 2.28711 -0.00002 0.00077 -0.00134 -0.00048 2.28663 D7 -1.90745 -0.00006 0.00050 -0.00083 -0.00024 -1.90769 D8 -0.01219 0.00008 -0.00023 0.00045 0.00016 -0.01203 D9 2.08874 0.00009 -0.00111 -0.00016 -0.00131 2.08743 D10 -2.10581 0.00005 -0.00138 0.00035 -0.00107 -2.10688 D11 -2.06782 -0.00001 0.00270 0.00065 0.00323 -2.06460 D12 0.03311 -0.00001 0.00181 0.00004 0.00176 0.03487 D13 2.12174 -0.00004 0.00154 0.00054 0.00200 2.12374 D14 2.07010 -0.00003 -0.00045 0.00005 -0.00031 2.06979 D15 -2.11216 -0.00003 -0.00134 -0.00056 -0.00178 -2.11394 D16 -0.02352 -0.00006 -0.00161 -0.00005 -0.00154 -0.02507 D17 -2.01103 -0.00007 0.01073 0.00432 0.01505 -1.99598 D18 2.22290 0.00005 -0.00392 -0.00352 -0.00770 2.21520 D19 1.04029 -0.00007 0.00700 0.00367 0.01078 1.05108 D20 -1.00897 0.00005 -0.00765 -0.00416 -0.01196 -1.02093 D21 2.62764 -0.00017 -0.01685 -0.00803 -0.02470 2.60294 D22 0.57838 -0.00005 -0.03149 -0.01587 -0.04745 0.53093 D23 -0.53770 -0.00005 0.03529 0.01703 0.05235 -0.48535 D24 -2.58696 0.00007 0.02065 0.00919 0.02960 -2.55736 D25 -1.87972 0.00008 0.00825 0.00703 0.01545 -1.86427 D26 2.51682 0.00029 0.01474 0.00410 0.01927 2.53609 D27 0.91626 -0.00011 -0.00563 0.00088 -0.00474 0.91152 D28 -0.97039 0.00011 0.00086 -0.00204 -0.00092 -0.97131 D29 -0.61906 -0.00005 0.02440 0.01355 0.03784 -0.58122 D30 -2.50571 0.00016 0.03089 0.01063 0.04166 -2.46405 D31 2.54716 -0.00017 -0.02942 -0.01241 -0.04232 2.50484 D32 0.66051 0.00004 -0.02293 -0.01533 -0.03850 0.62201 D33 -2.59389 -0.00030 -0.01364 -0.00352 -0.01738 -2.61127 D34 1.79175 -0.00010 -0.01605 -0.00925 -0.02531 1.76644 D35 0.96601 -0.00010 0.00224 0.00286 0.00483 0.97084 D36 -0.93153 0.00010 -0.00018 -0.00287 -0.00310 -0.93463 D37 2.49775 -0.00012 -0.03018 -0.01079 -0.04111 2.45664 D38 0.60021 0.00008 -0.03260 -0.01653 -0.04904 0.55116 D39 -0.66882 0.00001 0.02443 0.01555 0.04026 -0.62856 D40 -2.56637 0.00021 0.02201 0.00981 0.03233 -2.53404 D41 2.33315 0.00000 0.01192 -0.00148 0.01044 2.34360 D42 -1.84835 0.00022 0.01238 -0.00068 0.01170 -1.83665 D43 0.17050 0.00009 0.01085 0.00125 0.01210 0.18260 D44 1.35617 0.00004 -0.00102 0.00417 0.00306 1.35922 D45 -1.32614 -0.00002 -0.00106 -0.00439 -0.00521 -1.33135 D46 -0.54574 0.00003 0.02376 0.02079 0.04488 -0.50085 D47 3.05514 -0.00003 0.02371 0.01224 0.03662 3.09176 D48 -3.03193 0.00004 -0.02540 -0.01317 -0.03921 -3.07114 D49 0.56895 -0.00001 -0.02544 -0.02173 -0.04748 0.52147 D50 1.26732 0.00007 -0.01324 0.00445 -0.00889 1.25844 D51 -1.31040 -0.00004 0.00815 -0.00459 0.00372 -1.30668 D52 -3.11270 0.00008 -0.04007 -0.01165 -0.05232 3.11816 D53 0.59276 -0.00003 -0.01868 -0.02069 -0.03971 0.55305 D54 -0.62502 0.00009 0.00990 0.02202 0.03220 -0.59282 D55 3.08044 -0.00002 0.03130 0.01298 0.04481 3.12525 D56 1.31650 0.00002 -0.00788 0.00632 -0.00179 1.31472 D57 -1.28554 -0.00008 0.01090 -0.00727 0.00367 -1.28187 D58 -0.58221 0.00001 0.01838 0.02256 0.04131 -0.54090 D59 3.09893 -0.00010 0.03716 0.00896 0.04677 -3.13749 D60 -3.07197 0.00001 -0.03083 -0.01067 -0.04207 -3.11404 D61 0.60917 -0.00010 -0.01205 -0.02427 -0.03661 0.57256 D62 3.04908 0.00007 -0.01247 0.00158 -0.01089 3.03819 D63 -1.10284 0.00000 -0.01054 0.00196 -0.00857 -1.11141 D64 0.95312 0.00000 -0.01028 0.00215 -0.00813 0.94499 D65 1.00689 -0.00007 -0.01043 -0.00126 -0.01169 0.99520 D66 3.13815 -0.00014 -0.00850 -0.00087 -0.00937 3.12878 D67 -1.08908 -0.00014 -0.00824 -0.00069 -0.00893 -1.09800 D68 -1.09700 0.00008 -0.01409 -0.00008 -0.01417 -1.11117 D69 1.03426 0.00001 -0.01216 0.00031 -0.01185 1.02241 D70 3.09022 0.00001 -0.01190 0.00050 -0.01140 3.07882 D71 -1.09783 -0.00010 -0.01169 -0.01105 -0.02256 -1.12039 D72 0.13657 -0.00002 -0.00964 -0.00996 -0.01951 0.11707 D73 1.64073 -0.00008 -0.01250 -0.00358 -0.01597 1.62476 D74 2.87513 0.00001 -0.01045 -0.00249 -0.01292 2.86221 D75 1.07634 0.00004 0.01309 0.01049 0.02340 1.09975 D76 -0.16626 -0.00005 0.01138 0.00949 0.02077 -0.14549 D77 -1.66008 0.00002 0.01328 0.00290 0.01607 -1.64401 D78 -2.90268 -0.00007 0.01157 0.00190 0.01343 -2.88925 D79 2.95264 -0.00004 -0.02296 -0.00438 -0.02735 2.92529 D80 -0.20251 -0.00003 -0.02719 -0.00401 -0.03120 -0.23371 D81 0.79686 0.00006 -0.02543 -0.00444 -0.02987 0.76699 D82 -2.35828 0.00006 -0.02966 -0.00406 -0.03372 -2.39201 D83 -1.20559 0.00006 -0.02541 -0.00508 -0.03049 -1.23608 D84 1.92245 0.00007 -0.02964 -0.00470 -0.03434 1.88811 D85 -1.02901 -0.00016 0.00035 -0.01138 -0.01089 -1.03990 D86 0.21427 -0.00001 0.00505 -0.00892 -0.00381 0.21046 D87 1.61649 -0.00009 -0.01815 -0.00337 -0.02133 1.59516 D88 2.85977 0.00006 -0.01345 -0.00091 -0.01425 2.84552 D89 1.03104 0.00014 0.00514 0.01151 0.01655 1.04759 D90 -0.21338 0.00002 0.00063 0.00991 0.01042 -0.20296 D91 -1.61457 0.00006 0.02391 0.00362 0.02735 -1.58722 D92 -2.85899 -0.00006 0.01940 0.00201 0.02122 -2.83777 D93 3.11599 0.00006 0.00107 0.00021 0.00129 3.11728 D94 -0.01281 0.00006 0.00507 -0.00014 0.00493 -0.00788 D95 -1.04729 -0.00010 -0.00434 -0.01266 -0.01687 -1.06416 D96 0.19291 0.00007 -0.00012 -0.01129 -0.01134 0.18157 D97 1.61701 -0.00004 -0.02132 -0.00095 -0.02208 1.59493 D98 2.85721 0.00013 -0.01709 0.00042 -0.01655 2.84066 D99 1.05000 0.00018 0.00335 0.01372 0.01688 1.06688 D100 -0.18920 0.00001 -0.00136 0.01257 0.01120 -0.17800 D101 -1.61360 0.00013 0.02054 0.00191 0.02224 -1.59136 D102 -2.85280 -0.00004 0.01583 0.00077 0.01656 -2.83624 D103 -1.73607 0.00010 -0.02366 -0.00612 -0.02984 -1.76591 D104 0.87678 0.00003 -0.01410 -0.01111 -0.02525 0.85153 D105 0.27025 -0.00001 0.00062 0.00569 0.00649 0.27674 D106 2.88310 -0.00008 0.01018 0.00070 0.01108 2.89418 D107 1.70915 0.00001 0.02114 0.00538 0.02659 1.73573 D108 -0.91582 0.00017 0.01783 0.01237 0.03023 -0.88559 D109 -0.28416 0.00000 -0.00066 -0.00636 -0.00719 -0.29135 D110 -2.90912 0.00016 -0.00397 0.00063 -0.00355 -2.91267 D111 -1.69913 0.00002 -0.01554 -0.00553 -0.02106 -1.72019 D112 1.08426 -0.00018 0.00643 -0.00611 0.00034 1.08460 D113 0.14813 0.00005 -0.01807 -0.00021 -0.01814 0.12998 D114 2.93152 -0.00015 0.00389 -0.00080 0.00325 2.93477 D115 1.72814 -0.00005 0.02408 0.00570 0.02963 1.75776 D116 -1.01880 0.00010 -0.00351 0.00804 0.00433 -1.01448 D117 -0.15148 -0.00006 0.02191 -0.00009 0.02155 -0.12993 D118 -2.89842 0.00009 -0.00568 0.00225 -0.00375 -2.90217 D119 -1.71047 0.00003 -0.02126 -0.00645 -0.02744 -1.73791 D120 1.01161 -0.00003 -0.00551 -0.00899 -0.01425 0.99736 D121 0.18115 -0.00002 -0.01454 0.00108 -0.01331 0.16784 D122 2.90322 -0.00008 0.00122 -0.00145 -0.00012 2.90310 D123 1.69658 -0.00011 0.02000 0.00699 0.02687 1.72345 D124 -1.06118 -0.00009 0.00217 0.00882 0.01090 -1.05028 D125 -0.17532 0.00003 0.01467 -0.00026 0.01428 -0.16104 D126 -2.93308 0.00005 -0.00315 0.00158 -0.00169 -2.93477 D127 -0.44938 0.00003 0.00063 0.00389 0.00444 -0.44494 D128 2.27156 -0.00007 0.00236 -0.00139 0.00089 2.27245 D129 -2.29352 -0.00002 0.00046 0.00517 0.00559 -2.28792 D130 0.42742 -0.00012 0.00219 -0.00011 0.00205 0.42947 D131 0.35383 0.00004 -0.02029 -0.00221 -0.02247 0.33137 D132 1.78302 -0.00005 -0.01148 0.00066 -0.01085 1.77217 D133 0.46702 -0.00008 0.00022 -0.00309 -0.00281 0.46421 D134 -2.25715 0.00004 -0.00787 0.00018 -0.00762 -2.26477 D135 2.30129 -0.00018 0.00162 -0.00459 -0.00294 2.29835 D136 -0.42289 -0.00007 -0.00647 -0.00132 -0.00775 -0.43063 D137 -0.33900 0.00011 0.01854 0.00342 0.02196 -0.31704 D138 -1.78646 0.00003 0.01153 0.00035 0.01193 -1.77454 D139 -1.04365 -0.00008 -0.00019 0.00598 0.00577 -1.03787 D140 1.64668 -0.00013 0.00767 0.00145 0.00922 1.65590 D141 1.05834 -0.00005 -0.00259 -0.00636 -0.00891 1.04944 D142 -1.64900 0.00000 -0.00450 -0.00027 -0.00487 -1.65386 D143 -0.52970 0.00010 -0.01702 0.00082 -0.01629 -0.54599 D144 2.29263 -0.00007 0.00666 -0.00027 0.00625 2.29888 D145 -2.37376 0.00009 -0.01511 0.00208 -0.01311 -2.38687 D146 0.44856 -0.00008 0.00857 0.00100 0.00944 0.45800 D147 0.32094 -0.00002 -0.03119 -0.00458 -0.03583 0.28511 D148 1.75659 -0.00012 -0.01507 -0.00126 -0.01627 1.74033 D149 0.53455 -0.00007 0.01150 -0.00012 0.01149 0.54604 D150 -2.31861 0.00011 -0.00555 0.00010 -0.00542 -2.32404 D151 2.38655 -0.00005 0.01372 -0.00112 0.01280 2.39935 D152 -0.46661 0.00013 -0.00333 -0.00090 -0.00411 -0.47072 D153 -0.31623 -0.00004 0.02467 0.00222 0.02686 -0.28937 D154 -1.74180 0.00005 0.01309 0.00011 0.01313 -1.72867 D155 -0.51333 0.00006 -0.01052 0.00092 -0.00961 -0.52294 D156 2.31882 0.00001 0.00465 0.00014 0.00469 2.32352 D157 -2.37254 0.00015 -0.01030 0.00245 -0.00794 -2.38047 D158 0.45962 0.00010 0.00487 0.00167 0.00637 0.46598 D159 0.32559 -0.00012 -0.02425 -0.00249 -0.02671 0.29887 D160 1.74609 -0.00004 -0.01021 -0.00054 -0.01069 1.73541 D161 0.50510 -0.00004 0.01003 -0.00209 0.00794 0.51303 D162 -2.29243 0.00003 -0.00393 -0.00059 -0.00444 -2.29687 D163 2.35341 -0.00001 0.00759 -0.00274 0.00487 2.35828 D164 -0.44412 0.00006 -0.00637 -0.00124 -0.00750 -0.45162 D165 -0.33292 0.00002 0.02952 0.00277 0.03230 -0.30062 D166 -1.75875 0.00011 0.01338 0.00141 0.01477 -1.74398 D167 -1.18190 0.00014 -0.01602 0.00148 -0.01440 -1.19630 D168 1.67785 0.00006 0.00312 0.00138 0.00444 1.68229 D169 1.15058 0.00003 0.01254 -0.00276 0.00975 1.16033 D170 -1.67780 0.00007 -0.00993 -0.00090 -0.01075 -1.68855 D171 -1.13394 -0.00013 -0.00441 0.00407 -0.00029 -1.13422 D172 1.67685 -0.00010 0.00807 0.00186 0.00998 1.68683 D173 1.15651 0.00014 0.01027 -0.00349 0.00678 1.16329 D174 -1.68214 0.00012 -0.00403 -0.00183 -0.00583 -1.68796 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.228731 0.001800 NO RMS Displacement 0.032573 0.001200 NO Predicted change in Energy=-1.300051D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.111560 -0.173472 -1.435568 2 16 0 -4.776704 -0.554753 -4.201239 3 52 0 -3.693471 0.027618 2.662714 4 6 0 -4.638512 1.121727 -5.081615 5 48 0 -0.848020 -0.024802 2.201207 6 6 0 -3.480387 1.117823 -6.087553 7 48 0 -4.863579 2.540576 3.467189 8 6 0 -3.440763 2.394567 -6.904531 9 48 0 -4.910319 -2.378539 3.709589 10 8 0 -2.247227 2.506632 -7.606519 11 52 0 -2.136766 -0.206630 -2.208949 12 8 0 -4.333813 3.250668 -6.987629 13 52 0 -6.424341 2.451288 -1.170868 14 52 0 -6.477508 -2.720502 -0.863647 15 1 0 -5.599676 1.267847 -5.585315 16 52 0 0.645617 2.283912 1.324492 17 1 0 -4.528078 1.911492 -4.335838 18 52 0 0.596694 -2.415466 1.508453 19 1 0 -2.515413 0.984904 -5.587387 20 48 0 -0.995825 -2.542652 -0.974235 21 1 0 -3.580847 0.276892 -6.786886 22 48 0 -0.920068 2.184429 -1.161927 23 1 0 -2.237195 3.326443 -8.151854 24 52 0 -7.676986 2.841720 3.925849 25 52 0 -3.816196 5.071151 2.597161 26 52 0 -3.886849 -4.994358 3.108360 27 52 0 -7.724156 -2.567157 4.239398 28 48 0 -4.362452 4.181518 -0.181642 29 48 0 -8.121058 2.015615 1.109909 30 48 0 -8.168005 -2.061324 1.352425 31 48 0 -4.443166 -4.399333 0.252154 32 48 0 -1.282859 4.435936 1.406386 33 48 0 -1.357823 -4.517727 1.830100 34 52 0 -1.867694 4.876633 -1.499028 35 52 0 -1.965615 -5.245895 -1.000472 36 48 0 -8.675829 0.139968 3.974495 37 52 0 -10.184553 0.014254 1.410820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.811839 0.000000 3 Te 4.341351 6.973263 0.000000 4 C 3.898073 1.898617 7.878122 0.000000 5 Cd 5.605891 7.530386 2.883111 8.289864 0.000000 6 C 5.095991 2.834807 8.820494 1.534008 8.771458 7 Cd 5.609330 8.270030 2.886398 8.668670 4.930374 8 C 6.268647 4.217940 9.858929 2.525420 9.771905 9 Cd 5.601380 8.119436 2.892448 9.466309 4.931284 10 O 7.312182 5.231278 10.662753 3.743174 10.225333 11 Te 3.073860 3.325610 5.119697 4.034287 4.598196 12 O 6.569247 4.737231 10.194470 2.873694 10.359255 13 Te 2.946663 4.575384 5.294164 4.500095 6.971174 14 Te 2.946230 4.326976 5.266711 5.994655 6.953507 15 H 4.419962 2.432041 8.555803 1.094944 9.212986 16 Te 6.841181 8.245804 5.070442 8.385159 2.886129 17 H 3.619267 2.482397 7.295566 1.091836 7.747581 18 Te 6.802791 8.058303 5.070158 9.129519 2.877913 19 H 5.031840 3.066821 8.388586 2.186796 8.028817 20 Cd 4.771280 5.353536 5.206820 6.600561 4.055224 21 H 5.584131 2.967707 9.453559 2.177235 9.399212 22 Cd 4.816968 5.622649 5.193407 5.506370 4.024495 23 H 8.100610 6.092631 11.399907 4.478110 10.970257 24 Te 6.664652 9.273468 5.038161 9.660491 7.604348 25 Te 6.741435 8.876464 5.045453 8.673969 5.910633 26 Te 6.737072 8.598382 5.045417 10.249253 5.895243 27 Te 6.690338 9.164147 5.046306 10.488582 7.609141 28 Cd 4.593411 6.225835 5.078660 5.783447 5.976816 29 Cd 4.508728 6.782314 5.095768 7.159757 7.632254 30 Cd 4.547389 6.679361 5.109010 7.999125 7.645262 31 Cd 4.599246 5.892771 5.096149 7.679151 5.988356 32 Cd 6.631915 8.280060 5.179062 8.021131 4.551814 33 Cd 6.605126 7.985672 5.177708 9.504639 4.536959 34 Te 6.002521 6.727870 6.645789 5.883169 6.225395 35 Te 5.984626 6.336714 6.649387 8.021640 6.225719 36 Cd 6.486219 9.084516 5.153375 9.963779 8.027844 37 Te 5.820002 7.814333 6.610715 8.610272 9.370009 6 7 8 9 10 6 C 0.000000 7 Cd 9.758614 0.000000 8 C 1.516278 10.469876 0.000000 9 Cd 10.500154 4.925306 11.730374 0.000000 10 O 2.399320 11.378641 1.389200 12.609967 0.000000 11 Te 4.313126 6.870312 5.524049 6.887589 6.042165 12 O 2.467287 10.492288 1.239901 12.101686 2.300100 13 Te 5.883773 4.894438 6.463733 7.031241 7.672611 14 Te 7.141755 7.002846 8.478091 4.846391 9.522843 15 H 2.183148 9.171124 2.769608 10.008326 4.105943 16 Te 8.562831 5.916778 9.188447 7.635153 9.390480 17 H 2.189994 7.835531 2.830865 9.125753 4.031604 18 Te 9.316975 7.629783 10.498370 5.930730 10.742330 19 H 1.094992 9.482581 2.139694 10.172615 2.542533 20 Cd 6.761519 7.779780 8.094582 6.106423 8.429026 21 H 1.098328 10.579023 2.125561 10.908474 2.724350 22 Cd 5.652846 6.091538 6.274995 7.776532 6.587711 23 H 3.268772 11.938076 1.967940 13.430795 0.984673 24 Te 10.993247 2.866412 11.637983 5.912049 12.751082 25 Te 9.548079 2.873634 9.878623 7.611340 10.637364 26 Te 11.049379 7.606444 12.452035 2.872538 13.181876 27 Te 11.757319 5.904925 12.928778 2.869486 14.002351 28 Cd 6.711486 4.032095 7.017117 7.646972 7.899887 29 Cd 8.610767 4.055061 9.288703 6.031233 10.522315 30 Cd 9.350615 6.047226 10.506146 4.033530 11.669812 31 Cd 8.459187 7.659996 9.918671 4.031835 10.689867 32 Cd 8.485171 4.545421 8.825819 8.056071 9.267399 33 Cd 9.947559 8.049225 11.331912 4.552893 11.797561 34 Te 6.146868 6.252663 6.152614 9.435294 6.562195 35 Te 8.286726 9.433309 9.767836 6.251214 10.189251 36 Cd 11.366337 4.533600 12.281788 4.537854 13.455405 37 Te 10.118760 6.238888 10.967664 6.231159 12.268884 11 12 13 14 15 11 Te 0.000000 12 O 6.294101 0.000000 13 Te 5.150285 6.232497 0.000000 14 Te 5.193403 8.817792 5.181179 0.000000 15 H 5.056251 2.738699 4.644131 6.242729 0.000000 16 Te 5.140978 9.737592 7.499276 8.976136 9.369178 17 H 3.837769 2.977100 3.728837 6.108335 1.767426 18 Te 5.115647 11.340123 8.953155 7.467546 10.113523 19 H 3.602356 3.225049 6.077470 7.193188 3.097215 20 Cd 2.878066 8.992532 7.378813 5.485683 7.548338 21 H 4.824591 3.074183 6.659814 7.242912 2.549791 22 Cd 2.879890 6.835885 5.510745 7.418386 6.504246 23 H 6.914537 2.399369 8.187323 10.376115 4.704383 24 Te 8.810347 11.421385 5.262896 7.437494 9.861771 25 Te 7.333085 9.769866 5.278650 8.931385 9.197763 26 Te 7.366064 13.042593 8.954792 5.259161 10.850299 27 Te 8.852807 13.091510 7.493015 5.255351 10.758516 28 Cd 5.321605 6.869407 2.867690 7.250963 6.262578 29 Cd 7.194785 9.024339 2.875865 5.387669 7.193229 30 Cd 7.245627 10.605413 5.456284 2.864135 8.112456 31 Cd 5.381010 10.533230 7.271936 2.863920 8.217694 32 Cd 5.945857 9.009588 6.084070 9.129734 8.806565 33 Cd 5.958710 12.122575 9.123737 6.057844 10.317683 34 Te 5.139645 6.232996 5.172332 8.909015 6.606721 35 Te 5.184969 10.660487 8.896960 5.172380 8.755342 36 Cd 9.006356 12.194167 6.073397 6.035107 10.105681 37 Te 8.827139 10.734965 5.171406 5.137535 8.458044 16 17 18 19 20 16 Te 0.000000 17 H 7.677574 0.000000 18 Te 4.703232 8.896156 0.000000 19 H 7.710615 2.544752 8.461600 0.000000 20 Cd 5.592333 6.604285 2.952293 6.002830 0.000000 21 H 9.364058 3.094641 9.670227 1.753634 6.958382 22 Cd 2.939991 4.813101 5.530871 4.854758 4.731412 23 H 9.959850 4.670355 11.589736 3.483777 9.354437 24 Te 8.737501 8.890242 10.096316 10.981405 9.881305 25 Te 5.412593 7.652235 8.758329 9.239928 8.870138 26 Te 8.757776 10.174380 5.414106 10.641824 5.571038 27 Te 10.103595 10.188615 8.758859 11.675352 8.511933 28 Cd 5.563281 4.736855 8.424355 6.546141 7.561536 29 Cd 8.773403 6.525067 9.787365 8.794281 8.711509 30 Cd 9.826585 7.835092 8.773238 9.454750 7.555474 31 Cd 8.468257 7.802781 5.560055 8.173524 4.103103 32 Cd 2.890836 7.062394 7.105269 7.895674 7.379054 33 Cd 7.108565 9.455378 2.888441 9.307958 3.449095 34 Te 4.583798 4.890521 8.263950 5.681528 7.488748 35 Te 8.301926 8.301751 4.568529 7.756605 2.872056 36 Cd 9.925138 9.455356 9.929315 11.405885 9.522018 37 Te 11.065775 8.283676 11.052075 10.427501 9.831529 21 22 23 24 25 21 H 0.000000 22 Cd 6.508349 0.000000 23 H 3.601153 7.204034 0.000000 24 Te 11.752421 8.483716 13.255082 0.000000 25 Te 10.540429 5.554409 11.003571 4.652040 0.000000 26 Te 11.215864 8.864092 14.097855 8.742857 10.078730 27 Te 12.117531 9.901893 14.777834 5.418162 8.735722 28 Cd 7.712734 4.098698 8.292897 5.445427 2.968432 29 Cd 9.273405 7.552747 11.050718 2.968024 5.484529 30 Cd 9.631078 8.768179 12.431165 5.559087 8.447474 31 Cd 8.494632 7.599853 11.626749 8.739936 9.776616 32 Cd 9.471437 3.434696 9.669627 7.055075 2.870407 33 Cd 10.108544 7.352737 12.725711 9.923983 9.928674 34 Te 7.214843 2.873951 6.841032 8.204756 4.540182 35 Te 8.160437 7.505261 11.166960 11.058838 11.081924 36 Cd 11.907347 9.524414 14.094608 2.880888 7.059012 37 Te 10.529972 9.856945 12.867627 4.539584 8.218004 26 27 28 29 30 26 Te 0.000000 27 Te 4.679260 0.000000 28 Cd 9.759457 8.740209 0.000000 29 Cd 8.429831 5.563545 4.526186 0.000000 30 Cd 5.478530 2.964368 7.470520 4.084415 0.000000 31 Cd 2.970093 5.479040 8.592188 7.444071 4.533355 32 Cd 9.930152 9.927717 3.474256 7.259946 9.466918 33 Cd 2.873517 7.080935 9.420815 9.431043 7.255389 34 Te 11.078875 11.074190 2.905599 7.355034 9.795915 35 Te 4.542787 8.233630 9.761732 9.750523 7.358482 36 Cd 7.074307 2.881732 7.225844 3.468671 3.461043 37 Te 8.223680 4.551712 7.334772 2.890330 2.894460 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.454194 0.000000 33 Cd 3.467459 8.963997 0.000000 34 Te 9.784848 2.996277 9.979833 0.000000 35 Te 2.902412 9.999848 2.985260 10.135271 0.000000 36 Cd 7.237162 8.927851 8.935645 9.937110 9.939053 37 Te 7.333879 9.939389 9.931053 10.063801 10.051588 36 37 36 Cd 0.000000 37 Te 2.977328 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.184105 -0.048023 2.472123 2 16 0 1.274574 0.937501 4.869217 3 52 0 -0.403390 -0.032639 -1.829266 4 6 0 2.786527 -0.094026 5.373891 5 48 0 1.621781 1.871221 -2.594987 6 6 0 3.951021 0.811453 5.794889 7 48 0 0.101877 -2.815241 -2.406435 8 6 0 5.118225 0.010524 6.338255 9 48 0 -3.156608 0.847762 -1.933858 10 8 0 6.257537 0.796704 6.455572 11 52 0 2.432139 1.977085 1.930001 12 8 0 5.108625 -1.184448 6.668866 13 52 0 0.883772 -2.910015 2.424215 14 52 0 -2.565808 0.929410 2.875695 15 1 0 2.449527 -0.718671 6.207649 16 52 0 4.426714 1.208324 -2.745502 17 1 0 3.061724 -0.755579 4.550047 18 52 0 1.330130 4.713394 -2.249476 19 1 0 4.300351 1.429083 4.960916 20 48 0 1.199855 4.248573 0.663083 21 1 0 3.631144 1.509939 6.579822 22 48 0 4.333231 0.739940 0.155432 23 1 0 7.005214 0.276409 6.829543 24 52 0 -1.742786 -4.887369 -1.685449 25 52 0 2.751577 -3.927382 -2.406977 26 52 0 -3.905614 3.580849 -1.464071 27 52 0 -5.341830 -0.865287 -1.209825 28 48 0 2.943906 -3.105670 0.438966 29 48 0 -1.427833 -4.043335 1.142550 30 48 0 -4.150596 -1.019917 1.500255 31 48 0 -2.744029 3.282618 1.253139 32 48 0 4.493865 -1.648385 -2.307743 33 48 0 -1.423462 5.028340 -1.436067 34 52 0 5.558274 -1.838659 0.486628 35 52 0 -1.148061 5.698000 1.460049 36 48 0 -4.139003 -3.470443 -0.943842 37 52 0 -4.180605 -3.869638 2.006309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0111849 0.0108473 0.0080437 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3406.6051609348 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13255 LenP2D= 33104. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44326593 A.U. after 15 cycles Convg = 0.4180D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13255 LenP2D= 33104. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000570126 0.000343519 -0.000624711 2 16 0.000692205 0.000038248 -0.000359545 3 52 0.000254202 -0.000097259 0.000968064 4 6 -0.000190286 -0.001085628 0.000585466 5 48 -0.000031662 0.000112662 -0.000108905 6 6 -0.000225799 0.000500285 -0.000549477 7 48 -0.000065906 -0.000163334 -0.000545120 8 6 -0.000073590 -0.000039996 -0.000340411 9 48 -0.000006137 0.000258291 -0.000498695 10 8 -0.000218391 -0.000378169 0.000495507 11 52 -0.000003227 -0.000517738 -0.000377195 12 8 0.000214509 -0.000056770 0.000202503 13 52 -0.000162717 -0.000032307 0.000358690 14 52 -0.000106515 -0.000226557 -0.000399780 15 1 -0.000275655 0.000388981 -0.000037974 16 52 0.000024701 0.000265902 0.000558993 17 1 0.000018937 0.000428870 0.000031577 18 52 0.000126533 -0.000263342 0.000364449 19 1 0.000310961 0.000089304 0.000388980 20 48 0.000056857 -0.000182343 -0.000358847 21 1 0.000102220 -0.000200806 -0.000222078 22 48 -0.000117411 0.000297266 -0.000524269 23 1 -0.000015785 0.000208156 -0.000199110 24 52 -0.000270787 -0.000291347 0.000482514 25 52 0.000302799 0.000152322 -0.000075326 26 52 0.000248447 -0.000185415 -0.000056323 27 52 -0.000157278 0.000289128 0.000453360 28 48 -0.000293760 0.000199990 0.000002592 29 48 0.000117583 0.000541936 -0.000285275 30 48 -0.000024724 -0.000166887 -0.000033406 31 48 -0.000312657 0.000033215 0.000161236 32 48 0.000027292 -0.000204464 -0.000073915 33 48 0.000075919 0.000253872 0.000220808 34 52 -0.000032620 -0.000607373 0.000467744 35 52 -0.000084287 0.000392688 -0.000033024 36 48 0.000061201 0.000073475 0.000109300 37 52 0.000604953 -0.000168378 -0.000148396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085628 RMS 0.000324249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000893651 RMS 0.000166158 Search for a local minimum. Step number 32 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 30 31 32 DE= -2.17D-04 DEPred=-1.30D-04 R= 1.67D+00 SS= 1.41D+00 RLast= 4.70D-01 DXNew= 4.0092D+00 1.4110D+00 Trust test= 1.67D+00 RLast= 4.70D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 0 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00071 0.00186 0.00244 0.00408 0.00459 Eigenvalues --- 0.00779 0.01174 0.01239 0.01350 0.01382 Eigenvalues --- 0.01446 0.01553 0.01680 0.01955 0.02318 Eigenvalues --- 0.02407 0.02446 0.02542 0.02628 0.02666 Eigenvalues --- 0.02984 0.03293 0.03494 0.03585 0.03703 Eigenvalues --- 0.04636 0.04723 0.04860 0.05091 0.05148 Eigenvalues --- 0.05262 0.05544 0.05836 0.05888 0.06026 Eigenvalues --- 0.06195 0.06464 0.06532 0.06636 0.06644 Eigenvalues --- 0.06751 0.06856 0.07023 0.07060 0.07184 Eigenvalues --- 0.07228 0.07318 0.07443 0.07526 0.07583 Eigenvalues --- 0.07620 0.07701 0.07750 0.07802 0.07955 Eigenvalues --- 0.08095 0.08161 0.08282 0.08353 0.08398 Eigenvalues --- 0.08454 0.08545 0.08855 0.09044 0.09405 Eigenvalues --- 0.09513 0.09733 0.09923 0.10272 0.10336 Eigenvalues --- 0.10808 0.11539 0.11704 0.12173 0.12285 Eigenvalues --- 0.12472 0.12718 0.12835 0.13197 0.13361 Eigenvalues --- 0.14310 0.15532 0.15783 0.15961 0.16057 Eigenvalues --- 0.16730 0.17433 0.18799 0.19359 0.20577 Eigenvalues --- 0.22230 0.22656 0.22972 0.25396 0.25726 Eigenvalues --- 0.26387 0.28461 0.30070 0.36796 0.37268 Eigenvalues --- 0.37310 0.37552 0.47566 0.54576 0.83072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.93932368D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.24688 -1.81184 -0.13003 0.55258 0.14241 Iteration 1 RMS(Cart)= 0.01851837 RMS(Int)= 0.00910449 Iteration 2 RMS(Cart)= 0.01206449 RMS(Int)= 0.00023888 Iteration 3 RMS(Cart)= 0.00004154 RMS(Int)= 0.00023741 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023741 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.31361 0.00006 -0.01277 -0.00984 -0.02261 5.29100 R2 8.20396 0.00056 0.28028 0.10629 0.38624 8.59020 R3 5.80875 0.00024 -0.01890 0.00240 -0.01623 5.79253 R4 5.56839 0.00026 -0.00318 0.00261 -0.00028 5.56810 R5 5.56757 0.00022 -0.00191 -0.00054 -0.00224 5.56532 R6 3.58787 -0.00033 -0.00139 -0.00031 -0.00170 3.58617 R7 5.44829 0.00006 -0.00817 -0.00312 -0.01110 5.43719 R8 5.45450 0.00002 -0.00516 -0.00475 -0.00973 5.44477 R9 5.46593 -0.00018 -0.00568 -0.00595 -0.01128 5.45466 R10 2.89885 0.00021 -0.00196 0.00156 -0.00040 2.89846 R11 2.06914 0.00031 0.00082 -0.00055 0.00026 2.06940 R12 2.06327 0.00033 -0.00041 0.00074 0.00033 2.06360 R13 5.45399 -0.00010 0.00444 -0.00170 0.00268 5.45667 R14 5.43847 0.00012 0.00504 -0.00073 0.00424 5.44271 R15 2.86535 -0.00031 0.00027 -0.00017 0.00010 2.86545 R16 2.06924 0.00044 0.00073 -0.00036 0.00037 2.06960 R17 2.07554 0.00029 -0.00031 0.00035 0.00005 2.07558 R18 5.41673 0.00020 0.00163 -0.00060 0.00099 5.41773 R19 5.43038 0.00014 0.00187 -0.00003 0.00178 5.43216 R20 2.62521 -0.00037 -0.00008 -0.00030 -0.00038 2.62482 R21 2.34307 -0.00021 0.00040 -0.00009 0.00031 2.34338 R22 5.42831 0.00016 0.00376 -0.00160 0.00224 5.43055 R23 5.42254 0.00012 0.00309 -0.00200 0.00113 5.42367 R24 1.86076 0.00028 0.00040 -0.00014 0.00026 1.86103 R25 5.43876 -0.00002 -0.00188 0.00033 -0.00148 5.43728 R26 5.44220 0.00016 0.00378 -0.00070 0.00312 5.44532 R27 5.41915 -0.00021 -0.00289 0.00026 -0.00253 5.41661 R28 5.43460 -0.00036 -0.00443 -0.00041 -0.00484 5.42976 R29 5.41243 0.00000 0.00622 -0.00172 0.00453 5.41696 R30 5.41202 -0.00013 -0.00307 0.00086 -0.00218 5.40984 R31 5.55578 0.00041 0.00693 -0.00012 0.00683 5.56261 R32 5.46289 -0.00024 -0.00459 0.00012 -0.00463 5.45825 R33 5.57902 0.00047 0.00577 0.00034 0.00623 5.58525 R34 5.45836 -0.00023 -0.01127 0.00167 -0.00984 5.44852 R35 5.42740 -0.00029 -0.00725 -0.00058 -0.00788 5.41951 R36 5.43098 -0.00037 -0.00807 0.00004 -0.00810 5.42288 R37 5.60875 0.00018 0.00526 0.00107 0.00638 5.61514 R38 5.44409 -0.00021 -0.01335 0.00081 -0.01272 5.43137 R39 5.60952 -0.00013 0.00196 -0.00277 -0.00075 5.60877 R40 5.42428 -0.00010 -0.00778 0.00085 -0.00710 5.41719 R41 5.61266 0.00009 0.00424 -0.00143 0.00289 5.61556 R42 5.43016 -0.00010 -0.01567 0.00336 -0.01254 5.41762 R43 5.60184 0.00024 0.00472 0.00109 0.00586 5.60771 R44 5.44568 -0.00013 -0.01568 0.00266 -0.01320 5.43248 R45 5.49079 -0.00019 -0.00168 0.00199 0.00026 5.49104 R46 5.46193 -0.00015 -0.00398 0.00086 -0.00324 5.45869 R47 5.46974 -0.00027 -0.00624 -0.00049 -0.00679 5.46295 R48 5.48476 -0.00001 -0.00471 0.00083 -0.00392 5.48085 A1 2.68123 -0.00018 -0.01693 -0.00753 -0.02415 2.65708 A2 1.19804 -0.00022 0.00434 -0.00013 0.00447 1.20251 A3 1.83609 0.00018 0.02212 0.00835 0.02967 1.86577 A4 1.70008 0.00007 0.02193 0.00843 0.03053 1.73061 A5 1.49261 0.00003 -0.02179 -0.00752 -0.02937 1.46324 A6 1.59026 -0.00009 -0.01650 -0.00542 -0.02199 1.56828 A7 1.57903 0.00000 -0.01592 -0.00574 -0.02175 1.55728 A8 2.05259 0.00013 -0.00192 -0.00114 -0.00415 2.04843 A9 2.08082 -0.00014 -0.00487 -0.00083 -0.00649 2.07433 A10 2.14847 0.00001 0.00377 0.00095 0.00360 2.15207 A11 1.92305 -0.00089 -0.00035 -0.00182 -0.00217 1.92088 A12 1.74206 0.00002 -0.02011 -0.00984 -0.02982 1.71225 A13 1.74266 -0.00001 -0.02014 -0.01108 -0.03099 1.71167 A14 1.73728 -0.00001 -0.01936 -0.01150 -0.03072 1.70656 A15 2.04939 0.00002 0.01044 0.00540 0.01448 2.06388 A16 2.04656 0.00001 0.01138 0.00622 0.01638 2.06294 A17 2.04073 -0.00003 0.01111 0.00660 0.01630 2.05703 A18 1.93561 -0.00001 0.00005 -0.00015 -0.00010 1.93551 A19 1.84134 0.00010 0.00186 0.00034 0.00220 1.84354 A20 1.90640 0.00016 -0.00125 0.00086 -0.00039 1.90601 A21 1.94057 0.00005 0.00186 -0.00091 0.00096 1.94152 A22 1.95346 -0.00017 -0.00042 -0.00016 -0.00058 1.95289 A23 1.88229 -0.00013 -0.00208 0.00008 -0.00200 1.88029 A24 2.14700 -0.00003 0.00120 0.00116 0.00255 2.14955 A25 2.15206 0.00003 -0.00054 0.00107 0.00074 2.15279 A26 1.90878 0.00002 0.00131 0.00033 0.00115 1.90993 A27 1.95079 0.00013 0.00038 -0.00017 0.00022 1.95101 A28 1.94561 -0.00019 0.00037 -0.00061 -0.00023 1.94538 A29 1.92883 0.00010 -0.00063 0.00090 0.00027 1.92910 A30 1.90212 -0.00001 -0.00061 0.00010 -0.00052 1.90160 A31 1.87970 -0.00008 -0.00003 -0.00035 -0.00037 1.87933 A32 1.85304 0.00006 0.00050 0.00014 0.00064 1.85367 A33 2.13407 0.00008 -0.00016 0.00177 0.00184 2.13591 A34 2.13477 -0.00003 0.00056 0.00140 0.00222 2.13699 A35 1.88985 0.00005 -0.00075 0.00072 -0.00038 1.88947 A36 1.94190 -0.00030 0.00111 -0.00055 0.00056 1.94246 A37 2.21264 0.00011 -0.00085 -0.00001 -0.00085 2.21179 A38 2.12851 0.00020 -0.00030 0.00057 0.00027 2.12878 A39 2.13162 0.00000 -0.00121 0.00173 0.00076 2.13238 A40 2.13418 0.00002 -0.00088 0.00184 0.00117 2.13535 A41 1.90516 0.00006 0.00070 0.00058 0.00081 1.90597 A42 1.93454 0.00000 -0.00052 0.00037 -0.00015 1.93439 A43 1.85925 0.00012 0.01406 0.00574 0.01994 1.87919 A44 1.88435 -0.00016 0.01462 0.00556 0.02029 1.90464 A45 1.92884 -0.00019 -0.00074 0.00001 -0.00126 1.92757 A46 1.82152 0.00003 0.01001 0.00251 0.01263 1.83415 A47 1.77128 0.00014 0.00510 0.00285 0.00821 1.77949 A48 1.81526 -0.00029 -0.00635 -0.00116 -0.00781 1.80745 A49 1.79761 -0.00005 0.00320 0.00280 0.00637 1.80399 A50 1.82665 0.00004 0.00720 0.00249 0.00986 1.83651 A51 1.82629 -0.00029 -0.00421 0.00009 -0.00431 1.82198 A52 1.52501 -0.00010 0.00686 0.00308 0.00983 1.53484 A53 1.81486 0.00001 -0.00025 0.00141 0.00108 1.81595 A54 1.25969 0.00011 0.00108 -0.00046 0.00056 1.26025 A55 1.53821 0.00001 0.00735 0.00318 0.01046 1.54868 A56 1.81121 -0.00013 -0.00044 0.00109 0.00055 1.81176 A57 1.26325 0.00005 0.00071 -0.00001 0.00064 1.26389 A58 2.14081 0.00009 0.00087 -0.00088 0.00016 2.14097 A59 2.24744 -0.00024 0.00149 -0.00130 0.00013 2.24757 A60 1.80326 0.00007 -0.00182 0.00007 -0.00184 1.80141 A61 2.16586 0.00020 0.00074 -0.00075 0.00025 2.16610 A62 2.20907 0.00001 -0.00038 -0.00147 -0.00207 2.20700 A63 1.81635 -0.00027 -0.00234 0.00066 -0.00177 1.81459 A64 1.53659 -0.00026 0.00944 0.00264 0.01199 1.54858 A65 1.81778 -0.00006 -0.00027 0.00146 0.00112 1.81889 A66 1.26937 0.00018 0.00325 0.00096 0.00414 1.27351 A67 1.52321 -0.00014 0.00804 0.00164 0.00952 1.53273 A68 1.82596 -0.00004 0.00108 0.00146 0.00238 1.82834 A69 1.27421 0.00011 0.00416 0.00001 0.00411 1.27833 A70 1.52288 -0.00007 0.01069 0.00188 0.01259 1.53548 A71 1.82931 -0.00009 0.00008 0.00098 0.00095 1.83025 A72 1.27012 0.00016 0.00318 0.00015 0.00327 1.27340 A73 1.52657 -0.00023 0.00883 0.00204 0.01085 1.53743 A74 1.81844 0.00002 0.00022 0.00156 0.00169 1.82012 A75 1.26687 0.00023 0.00284 0.00045 0.00323 1.27010 A76 2.26017 0.00025 0.00779 0.00182 0.00988 2.27005 A77 2.22092 -0.00012 -0.00212 -0.00102 -0.00298 2.21794 A78 1.76678 -0.00017 -0.00505 -0.00001 -0.00511 1.76167 A79 2.24209 0.00036 0.00423 0.00056 0.00498 2.24707 A80 2.22518 -0.00038 0.00370 -0.00087 0.00289 2.22808 A81 1.77294 -0.00004 -0.00556 -0.00012 -0.00563 1.76731 A82 2.24706 0.00035 0.00551 0.00014 0.00560 2.25266 A83 2.20415 -0.00027 0.00304 -0.00022 0.00279 2.20694 A84 1.77933 -0.00011 -0.00521 0.00022 -0.00500 1.77434 A85 2.24613 0.00020 0.00420 0.00000 0.00409 2.25022 A86 2.22583 -0.00020 0.00348 0.00105 0.00456 2.23039 A87 1.76880 -0.00002 -0.00451 -0.00039 -0.00495 1.76385 A88 2.44223 0.00007 0.00570 -0.00102 0.00440 2.44663 A89 2.44309 0.00021 0.00961 -0.00042 0.00883 2.45192 A90 1.57662 0.00033 0.00101 0.00062 0.00137 1.57799 A91 1.58056 0.00023 -0.00584 0.00098 -0.00510 1.57546 A92 2.44658 0.00003 0.00969 -0.00088 0.00854 2.45512 A93 1.56784 0.00040 -0.00417 0.00109 -0.00339 1.56445 D1 -1.72479 -0.00015 0.00726 -0.01230 -0.00526 -1.73005 D2 -1.51135 -0.00032 -0.00414 -0.01532 -0.01930 -1.53065 D3 0.48116 -0.00026 -0.01227 -0.01913 -0.03199 0.44917 D4 2.70292 -0.00016 0.00956 -0.01128 -0.00107 2.70185 D5 0.18716 -0.00007 -0.00855 -0.00247 -0.01077 0.17640 D6 2.28663 -0.00004 -0.00947 -0.00307 -0.01226 2.27437 D7 -1.90769 -0.00008 -0.00921 -0.00273 -0.01166 -1.91934 D8 -0.01203 0.00010 0.00127 0.00024 0.00146 -0.01057 D9 2.08743 0.00013 0.00035 -0.00036 -0.00003 2.08740 D10 -2.10688 0.00009 0.00061 -0.00002 0.00057 -2.10631 D11 -2.06460 -0.00003 0.00158 0.00082 0.00228 -2.06232 D12 0.03487 -0.00001 0.00066 0.00022 0.00079 0.03565 D13 2.12374 -0.00005 0.00092 0.00056 0.00139 2.12513 D14 2.06979 -0.00004 -0.00129 0.00016 -0.00109 2.06869 D15 -2.11394 -0.00001 -0.00221 -0.00044 -0.00258 -2.11652 D16 -0.02507 -0.00005 -0.00195 -0.00010 -0.00198 -0.02705 D17 -1.99598 -0.00018 0.00507 0.00300 0.00778 -1.98821 D18 2.21520 0.00006 -0.00933 -0.00293 -0.01282 2.20237 D19 1.05108 -0.00014 0.00627 0.00283 0.00938 1.06045 D20 -1.02093 0.00010 -0.00814 -0.00310 -0.01122 -1.03215 D21 2.60294 -0.00024 -0.02352 -0.00714 -0.03047 2.57247 D22 0.53093 0.00000 -0.03793 -0.01308 -0.05107 0.47986 D23 -0.48535 -0.00017 0.03661 0.01359 0.05009 -0.43526 D24 -2.55736 0.00007 0.02221 0.00765 0.02949 -2.52787 D25 -1.86427 0.00007 0.01611 0.00738 0.02391 -1.84036 D26 2.53609 0.00032 0.01831 0.00693 0.02569 2.56178 D27 0.91152 -0.00009 -0.00215 -0.00032 -0.00245 0.90907 D28 -0.97131 0.00016 0.00004 -0.00077 -0.00068 -0.97199 D29 -0.58122 -0.00008 0.03094 0.01097 0.04198 -0.53924 D30 -2.46405 0.00017 0.03313 0.01052 0.04376 -2.42029 D31 2.50484 -0.00016 -0.03179 -0.01069 -0.04281 2.46203 D32 0.62201 0.00009 -0.02960 -0.01114 -0.04103 0.58098 D33 -2.61127 -0.00034 -0.01635 -0.00616 -0.02264 -2.63391 D34 1.76644 -0.00002 -0.01552 -0.00810 -0.02363 1.74282 D35 0.97084 -0.00017 0.00002 0.00111 0.00094 0.97178 D36 -0.93463 0.00015 0.00085 -0.00082 -0.00004 -0.93468 D37 2.45664 -0.00013 -0.03392 -0.01069 -0.04446 2.41218 D38 0.55116 0.00019 -0.03310 -0.01263 -0.04544 0.50572 D39 -0.62856 -0.00006 0.03002 0.01131 0.04145 -0.58712 D40 -2.53404 0.00026 0.03085 0.00937 0.04046 -2.49358 D41 2.34360 -0.00002 0.03246 0.00259 0.03505 2.37864 D42 -1.83665 0.00010 0.03586 0.00163 0.03748 -1.79917 D43 0.18260 0.00008 0.03381 0.00231 0.03612 0.21872 D44 1.35922 0.00004 0.00247 0.00340 0.00585 1.36507 D45 -1.33135 -0.00004 -0.00346 -0.00399 -0.00729 -1.33864 D46 -0.50085 0.00003 0.03464 0.02045 0.05531 -0.44554 D47 3.09176 -0.00004 0.02871 0.01306 0.04218 3.13394 D48 -3.07114 0.00004 -0.02845 -0.01380 -0.04259 -3.11373 D49 0.52147 -0.00003 -0.03438 -0.02119 -0.05573 0.46575 D50 1.25844 0.00015 -0.00102 0.00414 0.00300 1.26143 D51 -1.30668 -0.00008 -0.00055 -0.00437 -0.00480 -1.31148 D52 3.11816 0.00017 -0.03316 -0.01219 -0.04579 3.07237 D53 0.55305 -0.00006 -0.03269 -0.02070 -0.05359 0.49946 D54 -0.59282 0.00017 0.02969 0.02182 0.05181 -0.54101 D55 3.12525 -0.00006 0.03016 0.01331 0.04401 -3.11392 D56 1.31472 0.00007 -0.00194 0.00472 0.00266 1.31738 D57 -1.28187 -0.00014 0.00095 -0.00480 -0.00378 -1.28565 D58 -0.54090 0.00005 0.02942 0.02096 0.05059 -0.49032 D59 -3.13749 -0.00016 0.03231 0.01144 0.04414 -3.09334 D60 -3.11404 0.00004 -0.03313 -0.01272 -0.04633 3.12281 D61 0.57256 -0.00017 -0.03024 -0.02224 -0.05277 0.51978 D62 3.03819 0.00005 -0.01451 0.00054 -0.01397 3.02422 D63 -1.11141 -0.00001 -0.01476 0.00011 -0.01465 -1.12606 D64 0.94499 0.00000 -0.01431 0.00048 -0.01383 0.93116 D65 0.99520 -0.00011 -0.01802 0.00078 -0.01724 0.97796 D66 3.12878 -0.00017 -0.01827 0.00035 -0.01792 3.11086 D67 -1.09800 -0.00016 -0.01782 0.00072 -0.01710 -1.11510 D68 -1.11117 0.00013 -0.01638 0.00142 -0.01495 -1.12612 D69 1.02241 0.00007 -0.01663 0.00099 -0.01564 1.00678 D70 3.07882 0.00008 -0.01618 0.00137 -0.01481 3.06400 D71 -1.12039 -0.00012 -0.01725 -0.01079 -0.02790 -1.14829 D72 0.11707 -0.00004 -0.01413 -0.01060 -0.02473 0.09234 D73 1.62476 -0.00005 -0.01246 -0.00416 -0.01651 1.60825 D74 2.86221 0.00003 -0.00933 -0.00396 -0.01333 2.84887 D75 1.09975 0.00004 0.01675 0.01114 0.02772 1.12747 D76 -0.14549 -0.00003 0.01392 0.01042 0.02432 -0.12117 D77 -1.64401 -0.00001 0.01147 0.00446 0.01581 -1.62821 D78 -2.88925 -0.00008 0.00864 0.00374 0.01240 -2.87685 D79 2.92529 -0.00011 -0.01005 0.00240 -0.00765 2.91764 D80 -0.23371 0.00000 -0.01240 0.00313 -0.00928 -0.24298 D81 0.76699 0.00005 -0.01035 0.00321 -0.00714 0.75985 D82 -2.39201 0.00016 -0.01270 0.00394 -0.00876 -2.40077 D83 -1.23608 0.00004 -0.01060 0.00318 -0.00742 -1.24350 D84 1.88811 0.00014 -0.01295 0.00391 -0.00905 1.87906 D85 -1.03990 -0.00024 -0.01449 -0.01185 -0.02616 -1.06606 D86 0.21046 -0.00011 -0.00838 -0.01030 -0.01869 0.19177 D87 1.59516 -0.00005 -0.01452 -0.00423 -0.01866 1.57650 D88 2.84552 0.00007 -0.00841 -0.00268 -0.01120 2.83433 D89 1.04759 0.00016 0.01750 0.01119 0.02852 1.07611 D90 -0.20296 0.00008 0.01086 0.01090 0.02178 -0.18118 D91 -1.58722 -0.00006 0.01779 0.00343 0.02115 -1.56607 D92 -2.83777 -0.00014 0.01115 0.00314 0.01442 -2.82336 D93 3.11728 0.00000 0.00265 -0.00079 0.00185 3.11913 D94 -0.00788 -0.00010 0.00487 -0.00147 0.00340 -0.00448 D95 -1.06416 -0.00013 -0.01272 -0.01087 -0.02350 -1.08766 D96 0.18157 0.00002 -0.00617 -0.01030 -0.01652 0.16505 D97 1.59493 0.00004 -0.01564 -0.00214 -0.01770 1.57723 D98 2.84066 0.00020 -0.00909 -0.00157 -0.01072 2.82994 D99 1.06688 0.00024 0.01459 0.01182 0.02632 1.09321 D100 -0.17800 0.00007 0.00913 0.01098 0.02013 -0.15786 D101 -1.59136 0.00007 0.01762 0.00311 0.02064 -1.57072 D102 -2.83624 -0.00009 0.01216 0.00227 0.01445 -2.82179 D103 -1.76591 0.00020 -0.02044 -0.00420 -0.02471 -1.79062 D104 0.85153 0.00000 -0.01944 -0.00985 -0.02937 0.82216 D105 0.27674 -0.00001 0.00486 0.00570 0.01065 0.28739 D106 2.89418 -0.00022 0.00586 0.00005 0.00599 2.90017 D107 1.73573 -0.00004 0.01965 0.00464 0.02427 1.76001 D108 -0.88559 0.00018 0.02559 0.00864 0.03420 -0.85140 D109 -0.29135 0.00000 -0.00558 -0.00545 -0.01114 -0.30249 D110 -2.91267 0.00022 0.00036 -0.00145 -0.00122 -2.91390 D111 -1.72019 -0.00003 -0.01406 -0.00567 -0.01965 -1.73984 D112 1.08460 -0.00026 -0.01015 -0.00204 -0.01217 1.07243 D113 0.12998 0.00004 -0.00731 -0.00214 -0.00923 0.12075 D114 2.93477 -0.00019 -0.00340 0.00150 -0.00175 2.93302 D115 1.75776 -0.00009 0.02036 0.00391 0.02423 1.78199 D116 -1.01448 0.00021 0.01003 0.00573 0.01577 -0.99870 D117 -0.12993 -0.00008 0.00979 0.00063 0.01033 -0.11960 D118 -2.90217 0.00022 -0.00055 0.00245 0.00187 -2.90030 D119 -1.73791 0.00008 -0.02043 -0.00541 -0.02570 -1.76361 D120 0.99736 -0.00005 -0.00921 -0.00486 -0.01383 0.98352 D121 0.16784 0.00001 -0.01263 -0.00167 -0.01417 0.15367 D122 2.90310 -0.00013 -0.00141 -0.00112 -0.00230 2.90081 D123 1.72345 -0.00013 0.01836 0.00687 0.02518 1.74863 D124 -1.05028 -0.00006 0.00594 0.00419 0.01005 -1.04023 D125 -0.16104 0.00002 0.01355 0.00287 0.01622 -0.14482 D126 -2.93477 0.00008 0.00113 0.00019 0.00110 -2.93367 D127 -0.44494 0.00001 0.00354 0.00279 0.00632 -0.43863 D128 2.27245 -0.00013 -0.00102 -0.00093 -0.00200 2.27045 D129 -2.28792 -0.00002 0.00635 0.00231 0.00863 -2.27929 D130 0.42947 -0.00016 0.00179 -0.00142 0.00031 0.42978 D131 0.33137 0.00012 -0.01308 -0.00079 -0.01385 0.31751 D132 1.77217 0.00004 -0.00518 0.00193 -0.00336 1.76881 D133 0.46421 -0.00005 -0.00264 -0.00333 -0.00593 0.45828 D134 -2.26477 0.00020 -0.00410 0.00141 -0.00265 -2.26742 D135 2.29835 -0.00019 -0.00568 -0.00326 -0.00893 2.28941 D136 -0.43063 0.00006 -0.00715 0.00148 -0.00565 -0.43628 D137 -0.31704 0.00005 0.01604 0.00296 0.01901 -0.29803 D138 -1.77454 -0.00001 0.00768 -0.00011 0.00766 -1.76687 D139 -1.03787 -0.00001 0.00598 0.00427 0.01026 -1.02762 D140 1.65590 -0.00016 0.00732 -0.00070 0.00665 1.66255 D141 1.04944 -0.00008 -0.00873 -0.00188 -0.01053 1.03891 D142 -1.65386 0.00001 -0.00437 0.00171 -0.00271 -1.65657 D143 -0.54599 0.00011 -0.00746 0.00072 -0.00677 -0.55276 D144 2.29888 -0.00022 0.00177 -0.00091 0.00091 2.29979 D145 -2.38687 0.00010 -0.00364 0.00018 -0.00354 -2.39041 D146 0.45800 -0.00022 0.00559 -0.00145 0.00414 0.46214 D147 0.28511 0.00009 -0.01925 -0.00387 -0.02308 0.26203 D148 1.74033 -0.00012 -0.00793 -0.00123 -0.00926 1.73107 D149 0.54604 -0.00004 0.00353 0.00172 0.00526 0.55130 D150 -2.32404 0.00016 0.00054 -0.00096 -0.00035 -2.32439 D151 2.39935 -0.00005 0.00139 0.00271 0.00410 2.40345 D152 -0.47072 0.00015 -0.00160 0.00003 -0.00151 -0.47223 D153 -0.28937 -0.00014 0.01473 0.00055 0.01522 -0.27415 D154 -1.72867 -0.00003 0.00505 -0.00074 0.00442 -1.72425 D155 -0.52294 0.00004 -0.00799 -0.00206 -0.01018 -0.53312 D156 2.32352 -0.00006 0.00288 0.00032 0.00307 2.32659 D157 -2.38047 0.00013 -0.00396 -0.00244 -0.00654 -2.38701 D158 0.46598 0.00003 0.00692 -0.00006 0.00671 0.47270 D159 0.29887 -0.00004 -0.01990 -0.00282 -0.02272 0.27616 D160 1.73541 -0.00004 -0.00725 -0.00107 -0.00831 1.72710 D161 0.51303 -0.00005 0.00707 0.00020 0.00734 0.52037 D162 -2.29687 0.00012 -0.00306 -0.00018 -0.00320 -2.30007 D163 2.35828 0.00002 0.00391 0.00109 0.00507 2.36336 D164 -0.45162 0.00019 -0.00623 0.00072 -0.00547 -0.45709 D165 -0.30062 -0.00008 0.01882 0.00346 0.02229 -0.27833 D166 -1.74398 0.00011 0.00842 0.00165 0.01012 -1.73386 D167 -1.19630 0.00022 -0.00198 -0.00336 -0.00529 -1.20159 D168 1.68229 0.00011 0.00297 -0.00016 0.00288 1.68517 D169 1.16033 -0.00001 0.00300 -0.00030 0.00250 1.16282 D170 -1.68855 0.00013 -0.00656 0.00098 -0.00559 -1.69414 D171 -1.13422 -0.00017 -0.00307 -0.00054 -0.00358 -1.13780 D172 1.68683 -0.00018 0.00752 -0.00009 0.00737 1.69420 D173 1.16329 0.00010 0.00566 0.00117 0.00679 1.17008 D174 -1.68796 0.00010 -0.00534 -0.00092 -0.00616 -1.69413 Item Value Threshold Converged? Maximum Force 0.000894 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.248645 0.001800 NO RMS Displacement 0.027867 0.001200 NO Predicted change in Energy=-8.089772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.144978 -0.179239 -1.496432 2 16 0 -4.744459 -0.553437 -4.242131 3 52 0 -3.658043 0.026803 2.794292 4 6 0 -4.617985 1.126194 -5.116302 5 48 0 -0.833703 -0.028817 2.247931 6 6 0 -3.469137 1.128903 -6.132508 7 48 0 -4.857870 2.544460 3.517770 8 6 0 -3.451118 2.400647 -6.958102 9 48 0 -4.908714 -2.389709 3.757654 10 8 0 -2.261590 2.526950 -7.664064 11 52 0 -2.157432 -0.211334 -2.181588 12 8 0 -4.358745 3.241113 -7.045220 13 52 0 -6.431345 2.451361 -1.169103 14 52 0 -6.486068 -2.724610 -0.867273 15 1 0 -5.584251 1.275562 -5.609477 16 52 0 0.645597 2.279776 1.342390 17 1 0 -4.501433 1.912817 -4.367889 18 52 0 0.592077 -2.424530 1.524732 19 1 0 -2.498148 1.010803 -5.639898 20 48 0 -1.005977 -2.547370 -0.958539 21 1 0 -3.566137 0.282542 -6.825791 22 48 0 -0.925251 2.178316 -1.144970 23 1 0 -2.265443 3.344294 -8.213418 24 52 0 -7.678965 2.836678 3.936527 25 52 0 -3.815827 5.065905 2.612424 26 52 0 -3.895275 -4.999918 3.111102 27 52 0 -7.730915 -2.567656 4.248461 28 48 0 -4.370005 4.169857 -0.162323 29 48 0 -8.116171 2.009915 1.116147 30 48 0 -8.165183 -2.056348 1.357812 31 48 0 -4.447050 -4.391240 0.255300 32 48 0 -1.284193 4.427139 1.428994 33 48 0 -1.365899 -4.515611 1.851452 34 52 0 -1.873372 4.866571 -1.475605 35 52 0 -1.969444 -5.248440 -0.985122 36 48 0 -8.667225 0.138371 3.993690 37 52 0 -10.181323 0.014282 1.427080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.799875 0.000000 3 Te 4.545739 7.143404 0.000000 4 C 3.883984 1.897717 8.044106 0.000000 5 Cd 5.712266 7.595403 2.877238 8.359831 0.000000 6 C 5.100282 2.833767 8.996558 1.533797 8.861015 7 Cd 5.713423 8.356189 2.881250 8.753070 4.942485 8 C 6.273342 4.216141 10.039280 2.525478 9.874422 9 Cd 5.705034 8.209472 2.886481 9.549512 4.945582 10 O 7.326464 5.230970 10.843340 3.742434 10.335301 11 Te 3.065274 3.324994 5.202684 4.056581 4.626684 12 O 6.565517 4.733360 10.374910 2.874163 10.463318 13 Te 2.946513 4.617130 5.410931 4.541445 7.011490 14 Te 2.945043 4.374570 5.382848 6.030976 6.994357 15 H 4.384809 2.433131 8.711659 1.095082 9.274049 16 Te 6.901915 8.262364 5.070032 8.411346 2.887548 17 H 3.610556 2.481388 7.454206 1.092009 7.809691 18 Te 6.861674 8.076900 5.067972 9.157276 2.880158 19 H 5.058677 3.073518 8.570249 2.186590 8.128286 20 Cd 4.798823 5.360410 5.267215 6.620322 4.080960 21 H 5.577459 2.960169 9.623920 2.177266 9.481328 22 Cd 4.846410 5.625053 5.254992 5.524013 4.048653 23 H 8.113255 6.091711 11.580792 4.477338 11.084565 24 Te 6.710729 9.327092 5.036656 9.708196 7.610520 25 Te 6.794180 8.912030 5.044851 8.711945 5.914567 26 Te 6.784546 8.634949 5.042278 10.283080 5.901706 27 Te 6.737611 9.223132 5.043224 10.537250 7.617044 28 Cd 4.614658 6.252563 5.139392 5.819561 5.995299 29 Cd 4.521720 6.830107 5.159826 7.201506 7.646679 30 Cd 4.559812 6.731973 5.168878 8.038988 7.658576 31 Cd 4.614826 5.919803 5.156367 7.702298 6.004798 32 Cd 6.684497 8.303086 5.182872 8.053031 4.552927 33 Cd 6.655366 8.015313 5.174591 9.537066 4.535609 34 Te 6.013655 6.728543 6.696299 5.897287 6.237825 35 Te 6.003520 6.352312 6.705484 8.044711 6.243958 36 Cd 6.530585 9.148521 5.151981 10.018188 8.027434 37 Te 5.826589 7.875389 6.665028 8.660422 9.383691 6 7 8 9 10 6 C 0.000000 7 Cd 9.851916 0.000000 8 C 1.516333 10.570882 0.000000 9 Cd 10.595674 4.940258 11.827913 0.000000 10 O 2.399661 11.479303 1.388997 12.713632 0.000000 11 Te 4.373394 6.882546 5.595638 6.898511 6.129160 12 O 2.466957 10.597699 1.240064 12.194700 2.300229 13 Te 5.929499 4.944823 6.511285 7.072997 7.718619 14 Te 7.188472 7.045760 8.519237 4.897974 9.571911 15 H 2.183753 9.243613 2.763126 10.081354 4.102119 16 Te 8.609857 5.923722 9.257205 7.647742 9.467261 17 H 2.189529 7.918942 2.837313 9.203372 4.032223 18 Te 9.367692 7.639697 10.563533 5.936821 10.821023 19 H 1.095186 9.580359 2.139505 10.280481 2.540061 20 Cd 6.808237 7.797509 8.152077 6.123617 8.502315 21 H 1.098352 10.666495 2.125349 10.997852 2.727987 22 Cd 5.696329 6.110703 6.342077 7.795546 6.663778 23 H 3.269102 12.040814 1.967768 13.534113 0.984812 24 Te 11.046475 2.866937 11.694347 5.917888 12.806935 25 Te 9.596563 2.874577 9.941407 7.621820 10.698979 26 Te 11.099025 7.616403 12.504180 2.873722 13.244881 27 Te 11.814898 5.909486 12.984135 2.870083 14.063314 28 Cd 6.760331 4.052532 7.082165 7.660569 7.963710 29 Cd 8.655293 4.082899 9.333214 6.051614 10.565772 30 Cd 9.396997 6.063924 10.547115 4.058936 11.715514 31 Cd 8.498963 7.675703 9.957650 4.060264 10.740294 32 Cd 8.533970 4.547376 8.896382 8.064070 9.340756 33 Cd 10.001388 8.050781 11.392586 4.550231 11.872025 34 Te 6.180888 6.263643 6.215129 9.447428 6.627334 35 Te 8.331576 9.452424 9.817352 6.269415 10.254283 36 Cd 11.425461 4.530668 12.339668 4.535781 13.514462 37 Te 10.170702 6.253954 11.013704 6.245891 12.316029 11 12 13 14 15 11 Te 0.000000 12 O 6.357680 0.000000 13 Te 5.136283 6.280775 0.000000 14 Te 5.175043 8.847734 5.185053 0.000000 15 H 5.069949 2.725181 4.670866 6.269223 0.000000 16 Te 5.145970 9.814255 7.511334 8.988166 9.388712 17 H 3.845293 2.992128 3.774496 6.139937 1.766389 18 Te 5.118089 11.404132 8.964346 7.477424 10.135810 19 H 3.683696 3.226613 6.126438 7.254982 3.097589 20 Cd 2.877284 9.044074 7.380126 5.483716 7.563507 21 H 4.878216 3.070752 6.701590 7.285115 2.557009 22 Cd 2.881540 6.908789 5.512912 7.418793 6.515602 23 H 7.002652 2.399426 8.232523 10.421666 4.698367 24 Te 8.786867 11.479817 5.269961 7.444959 9.897025 25 Te 7.319977 9.843511 5.289303 8.940392 9.224623 26 Te 7.345965 13.087409 8.959540 5.264665 10.875789 27 Te 8.829581 13.140037 7.498628 5.267353 10.796177 28 Cd 5.307329 6.945284 2.866349 7.246265 6.286718 29 Cd 7.163489 9.068738 2.873305 5.385807 7.223843 30 Cd 7.212801 10.637810 5.450773 2.866532 8.142847 31 Cd 5.352793 10.562112 7.265503 2.862764 8.234166 32 Cd 5.942581 9.092405 6.094832 9.136731 8.829666 33 Cd 5.951364 12.176809 9.128044 6.067560 10.343967 34 Te 5.134609 6.311878 5.167427 8.903542 6.614746 35 Te 5.180667 10.700750 8.901086 5.175278 8.775768 36 Cd 8.979630 12.249389 6.083051 6.048394 10.149815 37 Te 8.800921 10.774726 5.171253 5.140087 8.499237 16 17 18 19 20 16 Te 0.000000 17 H 7.696354 0.000000 18 Te 4.708142 8.915122 0.000000 19 H 7.761814 2.538658 8.525428 0.000000 20 Cd 5.596722 6.613256 2.955588 6.066490 0.000000 21 H 9.404617 3.094165 9.713404 1.754226 6.999105 22 Cd 2.943606 4.821491 5.533153 4.903210 4.730051 23 H 10.045935 4.672994 11.673744 3.481715 9.430336 24 Te 8.737163 8.939438 10.094909 11.040045 9.873115 25 Te 5.411082 7.690045 8.758956 9.288753 8.866171 26 Te 8.760240 10.202384 5.411610 10.707975 5.561026 27 Te 10.104890 10.234534 8.758503 11.745930 8.505178 28 Cd 5.567120 4.774755 8.423440 6.594489 7.554587 29 Cd 8.768842 6.568897 9.780840 8.843333 8.696438 30 Cd 9.819982 7.871530 8.766586 9.512657 7.540611 31 Cd 8.462817 7.817799 5.556277 8.230046 4.088306 32 Cd 2.888384 7.090578 7.104571 7.944449 7.377093 33 Cd 7.105106 9.478210 2.883233 9.377823 3.449575 34 Te 4.580154 4.898640 8.260787 5.709520 7.482396 35 Te 8.302396 8.314908 4.564561 7.818222 2.867883 36 Cd 9.916837 9.508863 9.919621 11.472779 9.509600 37 Te 11.061728 8.333502 11.046424 10.486486 9.820398 21 22 23 24 25 21 H 0.000000 22 Cd 6.545225 0.000000 23 H 3.604392 7.288249 0.000000 24 Te 11.801121 8.477482 13.311088 0.000000 25 Te 10.584083 5.550820 11.070975 4.652584 0.000000 26 Te 11.258533 8.857891 14.160755 8.741273 10.078481 27 Te 12.169966 9.895979 14.836474 5.413578 8.733601 28 Cd 7.756238 4.098555 8.362467 5.433889 2.968036 29 Cd 9.314559 7.539916 11.092897 2.971402 5.483692 30 Cd 9.674347 8.752880 12.473264 5.552286 8.439042 31 Cd 8.530070 7.584385 11.675491 8.731524 9.766887 32 Cd 9.514538 3.436762 9.752513 7.050560 2.866653 33 Cd 10.156666 7.347202 12.801910 9.912542 9.919006 34 Te 7.245914 2.869663 6.918754 8.192469 4.530436 35 Te 8.200891 7.501506 11.232585 11.053976 11.078681 36 Cd 11.962569 9.513430 14.151828 2.874158 7.051564 37 Te 10.580289 9.847504 12.910822 4.530457 8.212398 26 27 28 29 30 26 Te 0.000000 27 Te 4.682052 0.000000 28 Cd 9.748099 8.726100 0.000000 29 Cd 8.422207 5.560034 4.509278 0.000000 30 Cd 5.474554 2.967470 7.448477 4.073733 0.000000 31 Cd 2.971624 5.482204 8.571623 7.428210 4.526783 32 Cd 9.925555 9.921531 3.481482 7.253741 9.454559 33 Cd 2.866883 7.074857 9.408363 9.417502 7.247201 34 Te 11.066778 11.060899 2.905735 7.338270 9.774556 35 Te 4.533171 8.232347 9.754179 9.740704 7.352957 36 Cd 7.067707 2.874747 7.210508 3.476578 3.466510 37 Te 8.215383 4.542147 7.318908 2.888613 2.890869 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.441665 0.000000 33 Cd 3.472271 8.953096 0.000000 34 Te 9.763551 2.996152 9.967556 0.000000 35 Te 2.900340 9.995717 2.991230 10.127351 0.000000 36 Cd 7.232068 8.915176 8.919535 9.920963 9.933105 37 Te 7.325543 9.931376 9.920269 10.049494 10.047384 36 37 36 Cd 0.000000 37 Te 2.982512 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.202111 -0.050008 2.554531 2 16 0 1.336845 0.973227 4.900735 3 52 0 -0.430294 -0.033913 -1.946974 4 6 0 2.846140 -0.063363 5.399573 5 48 0 1.603720 1.881088 -2.635492 6 6 0 4.011121 0.837571 5.828141 7 48 0 0.099392 -2.822835 -2.439873 8 6 0 5.169295 0.032935 6.385329 9 48 0 -3.181985 0.837834 -1.951803 10 8 0 6.314225 0.810727 6.501462 11 52 0 2.414147 1.974473 1.918703 12 8 0 5.147310 -1.158487 6.728534 13 52 0 0.907668 -2.908412 2.437692 14 52 0 -2.555743 0.921855 2.905244 15 1 0 2.508831 -0.696287 6.227120 16 52 0 4.412708 1.224506 -2.763637 17 1 0 3.121765 -0.718631 4.570635 18 52 0 1.299667 4.719710 -2.254598 19 1 0 4.371718 1.449892 4.994796 20 48 0 1.180744 4.249432 0.660911 21 1 0 3.687823 1.540552 6.607675 22 48 0 4.326899 0.755874 0.141159 23 1 0 7.056068 0.287221 6.882862 24 52 0 -1.729746 -4.892221 -1.670962 25 52 0 2.758074 -3.915506 -2.413955 26 52 0 -3.923897 3.565955 -1.436827 27 52 0 -5.341266 -0.889129 -1.182078 28 48 0 2.946526 -3.092306 0.431403 29 48 0 -1.402022 -4.039815 1.156622 30 48 0 -4.128673 -1.035336 1.522385 31 48 0 -2.740132 3.265963 1.272279 32 48 0 4.486046 -1.629824 -2.327536 33 48 0 -1.449344 5.013575 -1.436298 34 52 0 5.557008 -1.816535 0.464436 35 52 0 -1.163936 5.693167 1.462694 36 48 0 -4.122791 -3.481055 -0.934262 37 52 0 -4.153828 -3.882785 2.020908 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0111312 0.0107994 0.0080539 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3398.8117871934 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13240 LenP2D= 33029. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44350489 A.U. after 14 cycles Convg = 0.7746D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13240 LenP2D= 33029. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000712638 0.000317928 -0.000172574 2 16 0.000535909 -0.000294237 -0.000131925 3 52 0.000242864 -0.000024037 0.000946419 4 6 -0.000440361 -0.000559891 0.000603529 5 48 0.000086590 0.000056342 -0.000248212 6 6 0.000129500 0.000502201 -0.000404578 7 48 -0.000134368 -0.000170219 -0.000660039 8 6 -0.000398420 0.000044134 -0.000429195 9 48 -0.000077523 0.000142124 -0.000610049 10 8 -0.000197247 -0.000224648 0.000551803 11 52 0.000433056 -0.000277352 -0.000513604 12 8 0.000421881 -0.000111949 0.000247651 13 52 -0.000225246 -0.000105425 0.000140185 14 52 -0.000351054 -0.000027071 -0.000320964 15 1 -0.000133923 0.000223120 -0.000111984 16 52 0.000007521 0.000004980 0.000330239 17 1 0.000100975 0.000414012 0.000007808 18 52 0.000214959 0.000158707 0.000187709 19 1 0.000191197 0.000004607 0.000288026 20 48 0.000273471 -0.000126706 -0.000142475 21 1 0.000084052 -0.000191155 -0.000218824 22 48 -0.000033308 0.000062711 -0.000227319 23 1 -0.000026916 0.000068125 -0.000205802 24 52 -0.000034651 0.000204284 0.000363072 25 52 -0.000101378 0.000188822 0.000069390 26 52 -0.000273966 -0.000151397 0.000189541 27 52 0.000111751 -0.000248686 0.000376685 28 48 0.000010374 0.000194058 0.000107089 29 48 -0.000019327 0.000473570 0.000121088 30 48 0.000130384 -0.000293627 0.000038843 31 48 -0.000218034 -0.000045775 0.000333541 32 48 0.000114017 -0.000215041 -0.000165807 33 48 0.000194904 0.000033159 -0.000088933 34 52 -0.000043444 -0.000306041 0.000185556 35 52 -0.000068126 0.000266101 -0.000062136 36 48 -0.000286033 0.000098095 -0.000169449 37 52 0.000492558 -0.000083824 -0.000204304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946419 RMS 0.000282504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001199744 RMS 0.000153591 Search for a local minimum. Step number 33 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 32 33 DE= -2.39D-04 DEPred=-8.09D-05 R= 2.95D+00 SS= 1.41D+00 RLast= 4.95D-01 DXNew= 4.0092D+00 1.4836D+00 Trust test= 2.95D+00 RLast= 4.95D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 0 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00059 0.00172 0.00244 0.00406 0.00481 Eigenvalues --- 0.00791 0.01051 0.01199 0.01326 0.01369 Eigenvalues --- 0.01421 0.01526 0.01670 0.01936 0.02270 Eigenvalues --- 0.02423 0.02434 0.02529 0.02635 0.02641 Eigenvalues --- 0.03047 0.03274 0.03517 0.03627 0.03694 Eigenvalues --- 0.04332 0.04693 0.04778 0.04880 0.05066 Eigenvalues --- 0.05200 0.05271 0.05719 0.05867 0.06038 Eigenvalues --- 0.06232 0.06478 0.06567 0.06607 0.06641 Eigenvalues --- 0.06728 0.06807 0.06921 0.07039 0.07064 Eigenvalues --- 0.07201 0.07305 0.07413 0.07495 0.07553 Eigenvalues --- 0.07619 0.07727 0.07770 0.07783 0.07895 Eigenvalues --- 0.08070 0.08154 0.08262 0.08342 0.08409 Eigenvalues --- 0.08446 0.08559 0.08854 0.09033 0.09346 Eigenvalues --- 0.09595 0.09774 0.09946 0.10206 0.10428 Eigenvalues --- 0.10777 0.11171 0.11629 0.11945 0.12275 Eigenvalues --- 0.12514 0.12742 0.12962 0.13123 0.13339 Eigenvalues --- 0.14111 0.15597 0.15677 0.15913 0.16056 Eigenvalues --- 0.16723 0.17377 0.18815 0.19400 0.20395 Eigenvalues --- 0.22240 0.22575 0.22760 0.25348 0.25614 Eigenvalues --- 0.26390 0.28392 0.30014 0.36331 0.37243 Eigenvalues --- 0.37284 0.37483 0.47376 0.54552 0.83022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.93445757D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.70448 -3.15467 1.68749 0.25734 -0.49463 Iteration 1 RMS(Cart)= 0.02199193 RMS(Int)= 0.00627602 Iteration 2 RMS(Cart)= 0.00854515 RMS(Int)= 0.00013692 Iteration 3 RMS(Cart)= 0.00001994 RMS(Int)= 0.00013632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013632 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.29100 -0.00013 -0.01344 -0.01066 -0.02410 5.26690 R2 8.59020 0.00026 0.23726 0.09114 0.32855 8.91875 R3 5.79253 0.00060 0.00086 0.00844 0.00909 5.80162 R4 5.56810 0.00017 0.00772 -0.00028 0.00729 5.57540 R5 5.56532 0.00015 0.00295 0.00074 0.00349 5.56881 R6 3.58617 -0.00003 -0.00273 0.00051 -0.00222 3.58395 R7 5.43719 0.00015 -0.00593 -0.00078 -0.00662 5.43058 R8 5.44477 0.00004 -0.00670 -0.00093 -0.00763 5.43714 R9 5.45466 -0.00010 -0.01120 -0.00032 -0.01147 5.44319 R10 2.89846 0.00026 0.00175 -0.00122 0.00053 2.89898 R11 2.06940 0.00020 0.00017 0.00038 0.00055 2.06996 R12 2.06360 0.00031 0.00133 -0.00046 0.00087 2.06447 R13 5.45667 -0.00017 -0.00224 -0.00014 -0.00232 5.45435 R14 5.44271 -0.00001 0.00184 0.00073 0.00263 5.44534 R15 2.86545 -0.00028 -0.00043 0.00015 -0.00028 2.86517 R16 2.06960 0.00030 0.00044 0.00062 0.00106 2.07066 R17 2.07558 0.00028 0.00059 -0.00021 0.00038 2.07597 R18 5.41773 0.00015 0.00096 0.00064 0.00160 5.41932 R19 5.43216 0.00008 0.00145 0.00029 0.00173 5.43389 R20 2.62482 -0.00039 -0.00067 -0.00003 -0.00070 2.62412 R21 2.34338 -0.00040 0.00000 -0.00019 -0.00019 2.34319 R22 5.43055 0.00003 0.00024 0.00065 0.00091 5.43145 R23 5.42367 0.00005 -0.00153 0.00089 -0.00063 5.42304 R24 1.86103 0.00017 0.00018 0.00013 0.00031 1.86134 R25 5.43728 0.00002 0.00055 -0.00031 0.00016 5.43744 R26 5.44532 0.00001 0.00193 -0.00069 0.00119 5.44651 R27 5.41661 -0.00003 -0.00266 0.00065 -0.00198 5.41463 R28 5.42976 -0.00017 -0.00528 0.00029 -0.00502 5.42474 R29 5.41696 -0.00019 0.00197 -0.00023 0.00176 5.41872 R30 5.40984 0.00000 -0.00085 0.00098 0.00015 5.40999 R31 5.56261 0.00019 0.01173 0.00041 0.01211 5.57472 R32 5.45825 -0.00007 -0.00639 -0.00128 -0.00768 5.45057 R33 5.58525 0.00019 0.00967 0.00069 0.01030 5.59555 R34 5.44852 0.00015 -0.00669 -0.00020 -0.00691 5.44161 R35 5.41951 -0.00014 -0.00714 0.00003 -0.00704 5.41248 R36 5.42288 -0.00015 -0.00600 -0.00161 -0.00756 5.41532 R37 5.61514 -0.00005 0.00745 -0.00092 0.00649 5.62162 R38 5.43137 0.00026 -0.00810 0.00060 -0.00751 5.42386 R39 5.60877 -0.00016 -0.00223 -0.00203 -0.00427 5.60450 R40 5.41719 0.00018 -0.00417 0.00110 -0.00309 5.41410 R41 5.61556 -0.00003 0.00036 -0.00058 -0.00021 5.61534 R42 5.41762 0.00037 -0.00440 0.00083 -0.00359 5.41403 R43 5.60771 0.00004 0.00802 -0.00050 0.00752 5.61522 R44 5.43248 0.00037 -0.00630 0.00068 -0.00564 5.42685 R45 5.49104 -0.00008 0.00044 0.00055 0.00106 5.49210 R46 5.45869 -0.00013 -0.00198 -0.00085 -0.00273 5.45596 R47 5.46295 -0.00013 -0.00523 -0.00058 -0.00574 5.45721 R48 5.48085 0.00010 -0.00055 0.00145 0.00096 5.48181 A1 2.65708 -0.00019 -0.01597 -0.00767 -0.02379 2.63329 A2 1.20251 -0.00025 -0.00052 -0.00296 -0.00353 1.19898 A3 1.86577 0.00013 0.01742 0.00533 0.02251 1.88828 A4 1.73061 0.00005 0.02134 0.00793 0.02957 1.76018 A5 1.46324 0.00006 -0.01673 -0.00518 -0.02188 1.44135 A6 1.56828 -0.00004 -0.01548 -0.00372 -0.01923 1.54904 A7 1.55728 0.00003 -0.01249 -0.00341 -0.01592 1.54136 A8 2.04843 0.00009 -0.00327 -0.00079 -0.00365 2.04478 A9 2.07433 -0.00007 -0.00644 -0.00116 -0.00704 2.06730 A10 2.15207 -0.00001 0.00037 0.00025 0.00099 2.15306 A11 1.92088 -0.00120 -0.00686 -0.00533 -0.01219 1.90869 A12 1.71225 -0.00001 -0.01882 -0.01182 -0.03056 1.68168 A13 1.71167 -0.00006 -0.02284 -0.01383 -0.03651 1.67515 A14 1.70656 -0.00005 -0.02176 -0.01487 -0.03652 1.67004 A15 2.06388 0.00006 0.00783 0.00593 0.01300 2.07688 A16 2.06294 0.00003 0.00859 0.00618 0.01398 2.07691 A17 2.05703 -0.00003 0.01004 0.00685 0.01577 2.07280 A18 1.93551 -0.00011 0.00090 -0.00139 -0.00049 1.93502 A19 1.84354 0.00014 0.00173 0.00204 0.00377 1.84731 A20 1.90601 0.00023 0.00194 0.00045 0.00239 1.90840 A21 1.94152 0.00001 -0.00068 0.00098 0.00029 1.94181 A22 1.95289 -0.00022 -0.00111 -0.00231 -0.00342 1.94946 A23 1.88029 -0.00002 -0.00267 0.00053 -0.00215 1.87814 A24 2.14955 0.00000 0.00251 0.00172 0.00403 2.15358 A25 2.15279 0.00008 0.00235 0.00187 0.00410 2.15689 A26 1.90993 -0.00005 -0.00047 0.00096 0.00053 1.91046 A27 1.95101 0.00005 0.00043 -0.00003 0.00039 1.95140 A28 1.94538 -0.00014 -0.00169 0.00013 -0.00156 1.94382 A29 1.92910 0.00008 0.00193 -0.00061 0.00132 1.93042 A30 1.90160 0.00004 -0.00103 0.00017 -0.00087 1.90073 A31 1.87933 -0.00005 -0.00007 0.00077 0.00069 1.88002 A32 1.85367 0.00002 0.00047 -0.00042 0.00006 1.85373 A33 2.13591 0.00016 0.00450 0.00299 0.00698 2.14288 A34 2.13699 -0.00001 0.00402 0.00253 0.00622 2.14321 A35 1.88947 -0.00004 0.00185 0.00194 0.00373 1.89319 A36 1.94246 -0.00039 -0.00079 -0.00036 -0.00115 1.94131 A37 2.21179 0.00022 -0.00026 0.00059 0.00033 2.21212 A38 2.12878 0.00018 0.00107 -0.00022 0.00085 2.12963 A39 2.13238 0.00005 0.00318 0.00302 0.00596 2.13834 A40 2.13535 0.00009 0.00338 0.00307 0.00607 2.14142 A41 1.90597 -0.00005 0.00061 0.00191 0.00251 1.90848 A42 1.93439 0.00005 0.00059 0.00059 0.00118 1.93557 A43 1.87919 0.00007 0.01378 0.00460 0.01838 1.89757 A44 1.90464 -0.00015 0.01105 0.00362 0.01466 1.91930 A45 1.92757 -0.00013 -0.00433 0.00213 -0.00195 1.92562 A46 1.83415 0.00000 0.00973 0.00244 0.01208 1.84623 A47 1.77949 0.00013 0.00973 0.00330 0.01295 1.79244 A48 1.80745 -0.00017 -0.00495 0.00126 -0.00366 1.80378 A49 1.80399 0.00001 0.00375 0.00285 0.00651 1.81050 A50 1.83651 0.00001 0.00567 0.00241 0.00803 1.84454 A51 1.82198 -0.00026 -0.00661 0.00234 -0.00422 1.81777 A52 1.53484 -0.00003 0.00456 0.00155 0.00613 1.54097 A53 1.81595 -0.00005 0.00008 -0.00073 -0.00067 1.81528 A54 1.26025 0.00006 0.00017 0.00005 0.00028 1.26052 A55 1.54868 0.00002 0.00631 0.00240 0.00877 1.55744 A56 1.81176 -0.00013 -0.00108 -0.00094 -0.00204 1.80972 A57 1.26389 0.00001 0.00042 0.00051 0.00102 1.26491 A58 2.14097 0.00005 0.00093 -0.00248 -0.00180 2.13917 A59 2.24757 -0.00025 -0.00351 -0.00145 -0.00496 2.24261 A60 1.80141 0.00011 -0.00167 0.00123 -0.00037 1.80104 A61 2.16610 0.00010 0.00212 -0.00181 0.00011 2.16622 A62 2.20700 -0.00001 -0.00269 -0.00036 -0.00299 2.20400 A63 1.81459 -0.00012 -0.00314 0.00025 -0.00287 1.81172 A64 1.54858 -0.00023 0.00188 0.00027 0.00215 1.55073 A65 1.81889 -0.00008 -0.00016 -0.00053 -0.00071 1.81818 A66 1.27351 0.00006 0.00344 -0.00117 0.00229 1.27579 A67 1.53273 -0.00007 0.00171 0.00012 0.00183 1.53456 A68 1.82834 -0.00009 -0.00084 -0.00105 -0.00194 1.82640 A69 1.27833 0.00000 0.00240 -0.00002 0.00246 1.28078 A70 1.53548 -0.00009 0.00412 0.00018 0.00438 1.53986 A71 1.83025 -0.00010 -0.00085 -0.00171 -0.00255 1.82770 A72 1.27340 0.00008 0.00261 0.00071 0.00339 1.27679 A73 1.53743 -0.00018 0.00157 -0.00034 0.00128 1.53871 A74 1.82012 0.00000 0.00094 -0.00092 -0.00002 1.82010 A75 1.27010 0.00011 0.00288 -0.00105 0.00194 1.27204 A76 2.27005 0.00005 0.00561 -0.00083 0.00476 2.27481 A77 2.21794 -0.00008 -0.00305 0.00065 -0.00245 2.21549 A78 1.76167 0.00001 -0.00324 0.00018 -0.00307 1.75860 A79 2.24707 0.00026 0.00451 -0.00022 0.00426 2.25133 A80 2.22808 -0.00040 -0.00387 -0.00066 -0.00459 2.22349 A81 1.76731 0.00008 -0.00284 -0.00014 -0.00287 1.76444 A82 2.25266 0.00027 0.00676 -0.00069 0.00611 2.25877 A83 2.20694 -0.00031 -0.00190 0.00001 -0.00186 2.20508 A84 1.77434 0.00000 -0.00365 -0.00034 -0.00395 1.77039 A85 2.25022 0.00015 0.00475 -0.00205 0.00271 2.25293 A86 2.23039 -0.00019 0.00071 0.00120 0.00196 2.23235 A87 1.76385 0.00003 -0.00379 0.00051 -0.00323 1.76062 A88 2.44663 0.00013 0.00323 0.00352 0.00671 2.45334 A89 2.45192 0.00013 0.00505 0.00450 0.00953 2.46145 A90 1.57799 0.00023 0.00621 0.00199 0.00829 1.58627 A91 1.57546 0.00028 0.00199 0.00255 0.00462 1.58008 A92 2.45512 -0.00005 0.00327 0.00280 0.00598 2.46111 A93 1.56445 0.00039 0.00524 0.00291 0.00819 1.57265 D1 -1.73005 -0.00007 -0.02216 0.01318 -0.00909 -1.73914 D2 -1.53065 -0.00020 -0.03913 0.00636 -0.03273 -1.56338 D3 0.44917 -0.00017 -0.04727 0.00348 -0.04379 0.40538 D4 2.70185 -0.00011 -0.02537 0.01033 -0.01497 2.68688 D5 0.17640 -0.00006 -0.01407 -0.00621 -0.02016 0.15624 D6 2.27437 -0.00002 -0.01505 -0.00638 -0.02133 2.25304 D7 -1.91934 -0.00008 -0.01430 -0.00616 -0.02029 -1.93963 D8 -0.01057 0.00007 0.00149 0.00028 0.00178 -0.00879 D9 2.08740 0.00011 0.00051 0.00011 0.00061 2.08801 D10 -2.10631 0.00006 0.00126 0.00033 0.00165 -2.10466 D11 -2.06232 -0.00003 0.00078 0.00031 0.00111 -2.06121 D12 0.03565 0.00002 -0.00020 0.00014 -0.00007 0.03558 D13 2.12513 -0.00004 0.00056 0.00036 0.00098 2.12610 D14 2.06869 -0.00001 -0.00088 -0.00004 -0.00099 2.06770 D15 -2.11652 0.00003 -0.00186 -0.00022 -0.00217 -2.11869 D16 -0.02705 -0.00002 -0.00111 0.00000 -0.00112 -0.02817 D17 -1.98821 -0.00015 -0.00038 0.00203 0.00140 -1.98681 D18 2.20237 0.00005 -0.01056 -0.00525 -0.01598 2.18639 D19 1.06045 -0.00013 0.00459 0.00376 0.00841 1.06886 D20 -1.03215 0.00008 -0.00558 -0.00352 -0.00897 -1.04113 D21 2.57247 -0.00015 -0.02129 -0.00307 -0.02437 2.54810 D22 0.47986 0.00005 -0.03146 -0.01035 -0.04175 0.43811 D23 -0.43526 -0.00021 0.02723 0.01042 0.03779 -0.39747 D24 -2.52787 0.00000 0.01706 0.00313 0.02041 -2.50746 D25 -1.84036 0.00015 0.02050 0.01038 0.03101 -1.80934 D26 2.56178 0.00029 0.01943 0.00711 0.02646 2.58824 D27 0.90907 -0.00002 0.00040 0.00156 0.00197 0.91104 D28 -0.97199 0.00012 -0.00067 -0.00171 -0.00258 -0.97456 D29 -0.53924 -0.00007 0.02706 0.00929 0.03639 -0.50285 D30 -2.42029 0.00007 0.02600 0.00602 0.03184 -2.38845 D31 2.46203 -0.00001 -0.02499 -0.00497 -0.02979 2.43224 D32 0.58098 0.00013 -0.02605 -0.00824 -0.03434 0.54664 D33 -2.63391 -0.00032 -0.01696 -0.00493 -0.02182 -2.65573 D34 1.74282 -0.00005 -0.01316 -0.00938 -0.02248 1.72034 D35 0.97178 -0.00015 -0.00197 0.00198 0.00007 0.97185 D36 -0.93468 0.00012 0.00183 -0.00247 -0.00060 -0.93527 D37 2.41218 -0.00006 -0.02734 -0.00575 -0.03309 2.37909 D38 0.50572 0.00021 -0.02354 -0.01020 -0.03375 0.47197 D39 -0.58712 -0.00012 0.02503 0.00868 0.03363 -0.55349 D40 -2.49358 0.00015 0.02883 0.00423 0.03296 -2.46062 D41 2.37864 -0.00010 0.02094 0.01268 0.03362 2.41226 D42 -1.79917 -0.00006 0.02167 0.01434 0.03600 -1.76317 D43 0.21872 0.00010 0.02039 0.01623 0.03663 0.25535 D44 1.36507 0.00002 0.00632 0.00683 0.01321 1.37828 D45 -1.33864 -0.00004 -0.00646 -0.00681 -0.01337 -1.35201 D46 -0.44554 0.00009 0.04219 0.02830 0.07047 -0.37507 D47 3.13394 0.00002 0.02941 0.01466 0.04389 -3.10536 D48 -3.11373 -0.00004 -0.02812 -0.01576 -0.04376 3.12569 D49 0.46575 -0.00010 -0.04090 -0.02939 -0.07035 0.39540 D50 1.26143 0.00013 0.01198 0.00850 0.02056 1.28200 D51 -1.31148 -0.00010 -0.01060 -0.00829 -0.01896 -1.33044 D52 3.07237 0.00010 -0.02156 -0.01181 -0.03325 3.03913 D53 0.49946 -0.00014 -0.04414 -0.02859 -0.07278 0.42669 D54 -0.54101 0.00024 0.04803 0.03192 0.08023 -0.46078 D55 -3.11392 0.00000 0.02545 0.01514 0.04070 -3.07322 D56 1.31738 0.00009 0.00693 0.00911 0.01612 1.33349 D57 -1.28565 -0.00010 -0.00949 -0.00970 -0.01926 -1.30491 D58 -0.49032 0.00013 0.03966 0.02993 0.06965 -0.42067 D59 -3.09334 -0.00006 0.02324 0.01112 0.03428 -3.05906 D60 3.12281 -0.00002 -0.02977 -0.01370 -0.04356 3.07925 D61 0.51978 -0.00021 -0.04619 -0.03252 -0.07893 0.44085 D62 3.02422 0.00004 -0.00921 0.00605 -0.00316 3.02106 D63 -1.12606 0.00002 -0.01146 0.00634 -0.00512 -1.13119 D64 0.93116 0.00001 -0.01070 0.00551 -0.00519 0.92597 D65 0.97796 -0.00008 -0.01151 0.00377 -0.00773 0.97023 D66 3.11086 -0.00009 -0.01376 0.00406 -0.00969 3.10116 D67 -1.11510 -0.00010 -0.01299 0.00323 -0.00976 -1.12486 D68 -1.12612 0.00009 -0.00684 0.00400 -0.00284 -1.12896 D69 1.00678 0.00008 -0.00909 0.00429 -0.00480 1.00197 D70 3.06400 0.00007 -0.00833 0.00346 -0.00487 3.05913 D71 -1.14829 -0.00010 -0.02142 -0.01442 -0.03584 -1.18413 D72 0.09234 -0.00004 -0.02003 -0.01384 -0.03379 0.05855 D73 1.60825 -0.00002 -0.00964 -0.00225 -0.01184 1.59640 D74 2.84887 0.00004 -0.00824 -0.00167 -0.00979 2.83908 D75 1.12747 0.00006 0.02071 0.01469 0.03539 1.16285 D76 -0.12117 0.00003 0.01848 0.01342 0.03182 -0.08936 D77 -1.62821 0.00000 0.00887 0.00254 0.01135 -1.61685 D78 -2.87685 -0.00003 0.00664 0.00127 0.00778 -2.86907 D79 2.91764 -0.00009 0.00850 0.01814 0.02663 2.94427 D80 -0.24298 0.00006 0.00954 0.01885 0.02839 -0.21460 D81 0.75985 0.00003 0.01109 0.01787 0.02896 0.78882 D82 -2.40077 0.00017 0.01214 0.01858 0.03072 -2.37005 D83 -1.24350 0.00001 0.01110 0.01787 0.02897 -1.21453 D84 1.87906 0.00015 0.01215 0.01858 0.03073 1.90979 D85 -1.06606 -0.00019 -0.02839 -0.01626 -0.04464 -1.11070 D86 0.19177 -0.00019 -0.02435 -0.01735 -0.04161 0.15016 D87 1.57650 0.00001 -0.00807 -0.00142 -0.00944 1.56706 D88 2.83433 0.00002 -0.00404 -0.00251 -0.00641 2.82792 D89 1.07611 0.00011 0.02660 0.01468 0.04131 1.11742 D90 -0.18118 0.00012 0.02350 0.01454 0.03799 -0.14319 D91 -1.56607 -0.00015 0.00610 -0.00033 0.00584 -1.56023 D92 -2.82336 -0.00015 0.00301 -0.00047 0.00252 -2.82084 D93 3.11913 -0.00005 0.00004 -0.00132 -0.00127 3.11786 D94 -0.00448 -0.00019 -0.00093 -0.00200 -0.00293 -0.00741 D95 -1.08766 -0.00012 -0.02072 -0.01590 -0.03666 -1.12432 D96 0.16505 -0.00005 -0.01674 -0.01489 -0.03156 0.13349 D97 1.57723 0.00008 -0.00553 0.00102 -0.00458 1.57265 D98 2.82994 0.00015 -0.00155 0.00203 0.00052 2.83046 D99 1.09321 0.00018 0.02430 0.01735 0.04172 1.13493 D100 -0.15786 0.00012 0.02103 0.01843 0.03935 -0.11852 D101 -1.57072 -0.00001 0.00915 0.00041 0.00962 -1.56110 D102 -2.82179 -0.00008 0.00588 0.00149 0.00724 -2.81455 D103 -1.79062 0.00020 -0.00928 -0.00165 -0.01089 -1.80151 D104 0.82216 -0.00002 -0.02103 -0.00855 -0.02953 0.79263 D105 0.28739 -0.00001 0.01056 0.00671 0.01720 0.30459 D106 2.90017 -0.00023 -0.00119 -0.00018 -0.00144 2.89872 D107 1.76001 -0.00007 0.01108 0.00300 0.01397 1.77398 D108 -0.85140 0.00005 0.02159 0.00795 0.02948 -0.82191 D109 -0.30249 0.00001 -0.01056 -0.00607 -0.01657 -0.31906 D110 -2.91390 0.00013 -0.00004 -0.00112 -0.00106 -2.91495 D111 -1.73984 -0.00007 -0.01079 -0.00451 -0.01528 -1.75512 D112 1.07243 -0.00016 -0.01504 -0.00443 -0.01948 1.05295 D113 0.12075 0.00001 0.00119 0.00033 0.00155 0.12230 D114 2.93302 -0.00009 -0.00306 0.00041 -0.00265 2.93037 D115 1.78199 -0.00007 0.00880 0.00173 0.01054 1.79253 D116 -0.99870 0.00018 0.01841 0.00617 0.02464 -0.97406 D117 -0.11960 -0.00006 -0.00327 -0.00236 -0.00557 -0.12518 D118 -2.90030 0.00019 0.00634 0.00208 0.00852 -2.89177 D119 -1.76361 0.00010 -0.01259 -0.00233 -0.01493 -1.77853 D120 0.98352 -0.00003 -0.00817 -0.00637 -0.01463 0.96890 D121 0.15367 0.00003 -0.00739 0.00212 -0.00531 0.14837 D122 2.90081 -0.00011 -0.00297 -0.00192 -0.00501 2.89580 D123 1.74863 -0.00008 0.01331 0.00406 0.01731 1.76593 D124 -1.04023 -0.00003 0.00597 0.00544 0.01141 -1.02882 D125 -0.14482 0.00000 0.00961 -0.00081 0.00883 -0.13599 D126 -2.93367 0.00005 0.00228 0.00057 0.00294 -2.93074 D127 -0.43863 -0.00003 0.00545 0.00301 0.00836 -0.43027 D128 2.27045 -0.00012 -0.00338 -0.00104 -0.00455 2.26590 D129 -2.27929 0.00002 0.00691 0.00433 0.01119 -2.26810 D130 0.42978 -0.00007 -0.00193 0.00028 -0.00172 0.42807 D131 0.31751 0.00007 -0.00007 -0.00003 -0.00007 0.31744 D132 1.76881 0.00008 0.00491 0.00194 0.00692 1.77573 D133 0.45828 0.00000 -0.00637 -0.00434 -0.01063 0.44765 D134 -2.26742 0.00027 0.00358 0.00151 0.00521 -2.26221 D135 2.28941 -0.00014 -0.00963 -0.00619 -0.01579 2.27362 D136 -0.43628 0.00013 0.00032 -0.00033 0.00005 -0.43624 D137 -0.29803 0.00001 0.00724 0.00186 0.00909 -0.28894 D138 -1.76687 -0.00005 -0.00010 -0.00121 -0.00140 -1.76827 D139 -1.02762 0.00000 0.00957 0.00459 0.01416 -1.01346 D140 1.66255 -0.00018 0.00028 -0.00205 -0.00181 1.66074 D141 1.03891 0.00002 -0.00612 -0.00342 -0.00958 1.02932 D142 -1.65657 0.00008 0.00142 0.00124 0.00266 -1.65391 D143 -0.55276 0.00005 0.00428 0.00336 0.00746 -0.54530 D144 2.29979 -0.00025 -0.00409 -0.00029 -0.00455 2.29524 D145 -2.39041 0.00007 0.00529 0.00387 0.00914 -2.38126 D146 0.46214 -0.00023 -0.00308 0.00023 -0.00287 0.45928 D147 0.26203 0.00016 -0.00256 0.00515 0.00261 0.26464 D148 1.73107 -0.00004 0.00048 0.00529 0.00584 1.73691 D149 0.55130 0.00003 -0.00101 -0.00011 -0.00094 0.55036 D150 -2.32439 0.00012 0.00284 -0.00030 0.00275 -2.32164 D151 2.40345 -0.00005 -0.00264 -0.00125 -0.00388 2.39957 D152 -0.47223 0.00005 0.00121 -0.00144 -0.00019 -0.47242 D153 -0.27415 -0.00011 -0.00176 -0.00038 -0.00215 -0.27631 D154 -1.72425 -0.00006 -0.00463 -0.00086 -0.00552 -1.72977 D155 -0.53312 -0.00001 -0.00586 0.00074 -0.00532 -0.53844 D156 2.32659 -0.00010 0.00020 -0.00011 -0.00007 2.32652 D157 -2.38701 0.00007 -0.00340 0.00269 -0.00079 -2.38780 D158 0.47270 -0.00002 0.00267 0.00184 0.00446 0.47716 D159 0.27616 0.00001 -0.00775 -0.00105 -0.00881 0.26735 D160 1.72710 -0.00003 -0.00219 -0.00005 -0.00216 1.72494 D161 0.52037 -0.00001 0.00278 -0.00269 0.00037 0.52074 D162 -2.30007 0.00017 -0.00046 0.00052 0.00032 -2.29976 D163 2.36336 0.00003 0.00302 -0.00341 -0.00032 2.36304 D164 -0.45709 0.00021 -0.00022 -0.00020 -0.00037 -0.45746 D165 -0.27833 -0.00013 0.00400 -0.00567 -0.00167 -0.27999 D166 -1.73386 0.00003 0.00180 -0.00531 -0.00364 -1.73750 D167 -1.20159 0.00011 0.00202 0.00060 0.00251 -1.19908 D168 1.68517 0.00005 0.00005 0.00047 0.00053 1.68569 D169 1.16282 -0.00001 -0.00427 -0.00323 -0.00744 1.15538 D170 -1.69414 0.00013 0.00212 0.00025 0.00226 -1.69188 D171 -1.13780 -0.00016 -0.00439 0.00282 -0.00162 -1.13942 D172 1.69420 -0.00019 0.00094 -0.00044 0.00046 1.69466 D173 1.17008 0.00007 0.00379 -0.00104 0.00274 1.17282 D174 -1.69413 0.00008 -0.00314 0.00052 -0.00261 -1.69674 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.211478 0.001800 NO RMS Displacement 0.025175 0.001200 NO Predicted change in Energy=-1.043316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.165010 -0.201014 -1.549509 2 16 0 -4.694356 -0.568302 -4.271941 3 52 0 -3.626236 0.030196 2.906201 4 6 0 -4.602401 1.121704 -5.127686 5 48 0 -0.822693 -0.033662 2.278158 6 6 0 -3.461356 1.153927 -6.152560 7 48 0 -4.861077 2.555649 3.519064 8 6 0 -3.472301 2.432355 -6.967613 9 48 0 -4.917012 -2.392039 3.779952 10 8 0 -2.304538 2.567423 -7.706776 11 52 0 -2.157767 -0.239565 -2.166294 12 8 0 -4.383997 3.271175 -7.019604 13 52 0 -6.430474 2.438656 -1.181482 14 52 0 -6.490879 -2.742973 -0.867852 15 1 0 -5.574714 1.265348 -5.611236 16 52 0 0.650265 2.268780 1.350799 17 1 0 -4.489772 1.903704 -4.373177 18 52 0 0.593644 -2.435742 1.551978 19 1 0 -2.484807 1.051293 -5.666270 20 48 0 -0.994009 -2.569914 -0.943840 21 1 0 -3.545860 0.310900 -6.851836 22 48 0 -0.913436 2.152414 -1.147975 23 1 0 -2.325966 3.388287 -8.250747 24 52 0 -7.684917 2.844711 3.927162 25 52 0 -3.812612 5.067690 2.592335 26 52 0 -3.906848 -5.002750 3.128194 27 52 0 -7.741830 -2.557657 4.257891 28 48 0 -4.370445 4.156811 -0.174424 29 48 0 -8.117231 2.016890 1.102722 30 48 0 -8.164567 -2.062129 1.358711 31 48 0 -4.451479 -4.398780 0.270139 32 48 0 -1.282424 4.408659 1.420939 33 48 0 -1.372273 -4.513219 1.885447 34 52 0 -1.865918 4.834180 -1.484028 35 52 0 -1.968154 -5.263301 -0.954856 36 48 0 -8.665817 0.148048 3.988755 37 52 0 -10.171729 0.013248 1.419260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.787122 0.000000 3 Te 4.719601 7.281813 0.000000 4 C 3.856094 1.896544 8.166250 0.000000 5 Cd 5.790920 7.627542 2.873738 8.394498 0.000000 6 C 5.091795 2.832506 9.129683 1.534076 8.913468 7 Cd 5.777716 8.395631 2.877211 8.768660 4.955090 8 C 6.257455 4.214737 10.162985 2.525918 9.929046 9 Cd 5.767604 8.258848 2.880411 9.580783 4.957900 10 O 7.332017 5.228967 10.991801 3.744594 10.424031 11 Te 3.070084 3.313019 5.287663 4.074204 4.645210 12 O 6.525949 4.731549 10.468990 2.871807 10.490625 13 Te 2.950373 4.648315 5.511223 4.544088 7.037661 14 Te 2.946887 4.420917 5.490002 6.053781 7.026100 15 H 4.337706 2.435368 8.824336 1.095375 9.301165 16 Te 6.951912 8.260097 5.071390 8.418851 2.886320 17 H 3.585928 2.482522 7.566047 1.092470 7.838439 18 Te 6.911970 8.085066 5.071702 9.179990 2.881551 19 H 5.069465 3.073979 8.708201 2.186147 8.188632 20 Cd 4.834850 5.364258 5.339664 6.644781 4.104047 21 H 5.567618 2.957685 9.762405 2.178618 9.533686 22 Cd 4.876036 5.608637 5.319722 5.523489 4.065164 23 H 8.114791 6.090547 11.723692 4.480297 11.172619 24 Te 6.754280 9.371093 5.043485 9.719101 7.621965 25 Te 6.836891 8.925253 5.050702 8.705934 5.921327 26 Te 6.820597 8.662937 5.045648 10.303023 5.909857 27 Te 6.776406 9.273762 5.046004 10.558541 7.626555 28 Cd 4.638192 6.262687 5.203177 5.813818 6.013465 29 Cd 4.546322 6.876503 5.231494 7.209256 7.667901 30 Cd 4.573711 6.780717 5.231538 8.056002 7.672234 31 Cd 4.630495 5.946599 5.219739 7.722373 6.021169 32 Cd 6.719160 8.295800 5.183666 8.044303 4.547570 33 Cd 6.691703 8.031938 5.173481 9.558773 4.530198 34 Te 6.020089 6.705172 6.741743 5.877675 6.240053 35 Te 6.016665 6.362252 6.758558 8.069701 6.254086 36 Cd 6.561240 9.193735 5.155888 10.028403 8.029555 37 Te 5.824666 7.920201 6.712284 8.666521 9.388524 6 7 8 9 10 6 C 0.000000 7 Cd 9.872403 0.000000 8 C 1.516183 10.578955 0.000000 9 Cd 10.646483 4.954878 11.868957 0.000000 10 O 2.398288 11.513275 1.388624 12.781479 0.000000 11 Te 4.419444 6.887990 5.649763 6.899596 6.212702 12 O 2.466935 10.573699 1.239964 12.206003 2.300353 13 Te 5.931088 4.956998 6.498472 7.088160 7.721359 14 Te 7.231319 7.069419 8.550025 4.919583 9.617517 15 H 2.184429 9.248596 2.760762 10.099677 4.096430 16 Te 8.628367 5.929465 9.285380 7.656278 9.532036 17 H 2.187694 7.927823 2.836515 9.225479 4.040873 18 Te 9.417465 7.650973 10.621379 5.944166 10.915843 19 H 1.095747 9.606253 2.139152 10.344239 2.548492 20 Cd 6.861892 7.819407 8.212823 6.142948 8.593429 21 H 1.098555 10.692252 2.125885 11.055355 2.713613 22 Cd 5.703923 6.125987 6.363516 7.808018 6.717534 23 H 3.268618 12.068493 1.968330 13.596448 0.984978 24 Te 11.058843 2.867782 11.688125 5.925076 12.820837 25 Te 9.587184 2.875492 9.922368 7.633983 10.705013 26 Te 11.146099 7.628416 12.545714 2.874201 13.314334 27 Te 11.852249 5.915277 13.005424 2.869748 14.106164 28 Cd 6.751434 4.055402 7.065963 7.669633 7.970600 29 Cd 8.663775 4.090417 9.320852 6.070225 10.568715 30 Cd 9.427746 6.074870 10.561506 4.064218 11.745456 31 Cd 8.547746 7.686831 10.000412 4.069708 10.805948 32 Cd 8.526365 4.543405 8.892083 8.063787 9.367500 33 Cd 10.054371 8.050426 11.446737 4.544637 11.958903 34 Te 6.155069 6.260480 6.198300 9.446529 6.637256 35 Te 8.392056 9.461551 9.881237 6.273621 10.345135 36 Cd 11.443097 4.526941 12.338260 4.533121 13.531618 37 Te 10.181488 6.251081 11.003365 6.242622 12.316697 11 12 13 14 15 11 Te 0.000000 12 O 6.390306 0.000000 13 Te 5.137971 6.242181 0.000000 14 Te 5.169996 8.857369 5.191463 0.000000 15 H 5.080149 2.724821 4.661726 6.277395 0.000000 16 Te 5.152357 9.818973 7.521846 9.002001 9.392932 17 H 3.860335 2.980728 3.773515 6.154944 1.765612 18 Te 5.120449 11.437562 8.976067 7.492692 10.151765 19 H 3.744743 3.219676 6.132405 7.312311 3.097802 20 Cd 2.877369 9.084341 7.395769 5.500119 7.581338 21 H 4.917735 3.081209 6.708298 7.335349 2.562481 22 Cd 2.882169 6.911761 5.524560 7.426383 6.514222 23 H 7.085913 2.401025 8.229416 10.461643 4.693426 24 Te 8.785917 11.441574 5.276054 7.459229 9.895876 25 Te 7.317787 9.795065 5.292137 8.952790 9.212023 26 Te 7.333404 13.102034 8.961948 5.268035 10.883403 27 Te 8.821874 13.131345 7.501305 5.279438 10.803307 28 Cd 5.309578 6.902248 2.865300 7.251490 6.274532 29 Cd 7.161932 9.026763 2.870649 5.402266 7.218479 30 Cd 7.199239 10.626993 5.451305 2.867465 8.146140 31 Cd 5.338200 10.581735 7.264582 2.862844 8.242243 32 Cd 5.936367 9.064016 6.095566 9.138512 8.817916 33 Cd 5.941189 12.205212 9.127980 6.075735 10.356284 34 Te 5.127724 6.279037 5.163840 8.898494 6.597391 35 Te 5.171214 10.744987 8.904145 5.178289 8.792748 36 Cd 8.966024 12.217687 6.080707 6.055988 10.147074 37 Te 8.783148 10.739010 5.161730 5.135785 8.492830 16 17 18 19 20 16 Te 0.000000 17 H 7.701764 0.000000 18 Te 4.709162 8.931930 0.000000 19 H 7.781401 2.533492 8.587163 0.000000 20 Cd 5.601961 6.632795 2.961039 6.134897 0.000000 21 H 9.419340 3.093823 9.762357 1.754874 7.050918 22 Cd 2.950012 4.822236 5.532830 4.908835 4.727425 23 H 10.114392 4.682050 11.770167 3.488021 9.521825 24 Te 8.743260 8.943717 10.102438 11.058545 9.890050 25 Te 5.412262 7.680346 8.763499 9.278958 8.875925 26 Te 8.763650 10.213201 5.415572 10.771083 5.566398 27 Te 10.108063 10.245729 8.764529 11.796177 8.520051 28 Cd 5.576602 4.766578 8.431156 6.584850 7.565788 29 Cd 8.774621 6.569379 9.793217 8.858659 8.715933 30 Cd 9.821308 7.879498 8.768306 9.555282 7.548277 31 Cd 8.464748 7.828355 5.563263 8.295302 4.095436 32 Cd 2.884318 7.080513 7.098072 7.933862 7.373998 33 Cd 7.097325 9.490315 2.879574 9.446161 3.453171 34 Te 4.576975 4.880521 8.253396 5.673130 7.474801 35 Te 8.300868 8.331233 4.565316 7.895470 2.864160 36 Cd 9.911897 9.510183 9.917231 11.499576 9.517062 37 Te 11.054758 8.331313 11.041215 10.505762 9.822806 21 22 23 24 25 21 H 0.000000 22 Cd 6.546362 0.000000 23 H 3.593800 7.346563 0.000000 24 Te 11.821116 8.490538 13.315978 0.000000 25 Te 10.577834 5.558234 11.072620 4.660272 0.000000 26 Te 11.312214 8.856778 14.226348 8.746130 10.085127 27 Te 12.217235 9.901269 14.871175 5.412781 8.738349 28 Cd 7.749762 4.112945 8.366452 5.434182 2.965776 29 Cd 9.331818 7.548422 11.086337 2.974835 5.482342 30 Cd 9.714772 8.753556 12.495518 5.559145 8.443675 31 Cd 8.586254 7.579376 11.737193 8.734821 9.768049 32 Cd 9.505450 3.438912 9.781189 7.051169 2.865020 33 Cd 10.214535 7.337769 12.887426 9.907432 9.912051 34 Te 7.217730 2.865663 6.934748 8.191441 4.523370 35 Te 8.266514 7.492834 11.322898 11.056914 11.077633 36 Cd 11.989950 9.513301 14.159741 2.870183 7.050281 37 Te 10.601970 9.842902 12.901779 4.526698 8.207427 26 27 28 29 30 26 Te 0.000000 27 Te 4.686340 0.000000 28 Cd 9.747808 8.723287 0.000000 29 Cd 8.432390 5.569785 4.499863 0.000000 30 Cd 5.468683 2.971448 7.444533 4.087318 0.000000 31 Cd 2.971511 5.488016 8.567516 7.435843 4.520171 32 Cd 9.918515 9.914725 3.484893 7.248200 9.446632 33 Cd 2.864983 7.072763 9.402208 9.420693 7.240203 34 Te 11.054555 11.051481 2.906295 7.328528 9.762849 35 Te 4.527440 8.235811 9.752876 9.749152 7.348172 36 Cd 7.065343 2.871764 7.200865 3.481767 3.471782 37 Te 8.205451 4.535614 7.305056 2.887168 2.887829 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.430706 0.000000 33 Cd 3.479055 8.934414 0.000000 34 Te 9.747296 2.993388 9.948414 0.000000 35 Te 2.900847 9.983057 2.997502 10.111855 0.000000 36 Cd 7.229274 8.902863 8.907699 9.907059 9.928781 37 Te 7.314898 9.916621 9.906395 10.032795 10.038777 36 37 36 Cd 0.000000 37 Te 2.981317 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.211633 -0.056108 2.617735 2 16 0 1.388708 0.994649 4.915223 3 52 0 -0.452778 -0.031270 -2.054799 4 6 0 2.882223 -0.069277 5.399324 5 48 0 1.582519 1.906655 -2.655119 6 6 0 4.060885 0.810014 5.836347 7 48 0 0.118363 -2.822885 -2.453581 8 6 0 5.206604 -0.016632 6.386613 9 48 0 -3.202643 0.819317 -1.947526 10 8 0 6.352478 0.752328 6.541372 11 52 0 2.390909 1.990150 1.918447 12 8 0 5.174503 -1.217691 6.693107 13 52 0 0.935847 -2.910357 2.434762 14 52 0 -2.559806 0.895843 2.929277 15 1 0 2.539683 -0.710308 6.218832 16 52 0 4.395556 1.271260 -2.773180 17 1 0 3.150859 -0.718024 4.562393 18 52 0 1.254610 4.740466 -2.248516 19 1 0 4.431407 1.422395 5.006670 20 48 0 1.152428 4.269246 0.673001 21 1 0 3.748843 1.512898 6.620826 22 48 0 4.321572 0.802365 0.138389 23 1 0 7.087172 0.216008 6.919217 24 52 0 -1.695976 -4.904754 -1.680166 25 52 0 2.790093 -3.885661 -2.424998 26 52 0 -3.958660 3.539222 -1.407536 27 52 0 -5.338127 -0.933212 -1.170475 28 48 0 2.967988 -3.071155 0.421186 29 48 0 -1.359737 -4.062976 1.153206 30 48 0 -4.115103 -1.068157 1.534245 31 48 0 -2.761865 3.238087 1.295588 32 48 0 4.486499 -1.578520 -2.337554 33 48 0 -1.492508 4.997283 -1.424299 34 52 0 5.562493 -1.761850 0.449738 35 52 0 -1.206108 5.679471 1.480458 36 48 0 -4.090537 -3.509036 -0.934516 37 52 0 -4.110065 -3.915011 2.018965 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0110903 0.0107674 0.0080530 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3393.8611795456 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13236 LenP2D= 32999. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44374628 A.U. after 15 cycles Convg = 0.3068D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13236 LenP2D= 32999. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000829499 0.000227084 0.000291918 2 16 0.000070620 -0.000533525 0.000111367 3 52 0.000390588 0.000087180 0.000811632 4 6 -0.000151463 0.000442686 0.000250718 5 48 0.000009723 -0.000049974 -0.000247540 6 6 0.000073347 0.000163755 -0.000248476 7 48 -0.000149836 -0.000154862 -0.000457763 8 6 -0.000384715 0.000047058 -0.000222262 9 48 -0.000089723 0.000059858 -0.000378461 10 8 -0.000030669 -0.000077544 0.000213870 11 52 0.000735174 0.000016771 -0.000365513 12 8 0.000346119 -0.000093635 0.000130346 13 52 -0.000131554 -0.000260501 -0.000227762 14 52 -0.000353299 0.000147683 -0.000331945 15 1 0.000028937 -0.000069376 0.000000777 16 52 0.000040554 -0.000192362 -0.000098801 17 1 -0.000011525 0.000118199 0.000006031 18 52 0.000135841 0.000352792 -0.000137119 19 1 0.000028640 -0.000026153 0.000055121 20 48 0.000310878 -0.000095997 0.000254678 21 1 0.000133604 -0.000020193 -0.000088074 22 48 0.000036245 -0.000119091 0.000194364 23 1 -0.000041110 -0.000027258 -0.000009443 24 52 0.000146751 0.000553544 -0.000012574 25 52 -0.000414869 0.000119722 0.000157220 26 52 -0.000461926 -0.000055328 0.000185060 27 52 0.000205657 -0.000535101 0.000024783 28 48 0.000316199 0.000097912 0.000061967 29 48 -0.000008953 0.000182867 0.000575910 30 48 0.000286665 -0.000253552 0.000270087 31 48 0.000053866 -0.000049577 0.000318559 32 48 0.000113751 -0.000070011 -0.000079980 33 48 0.000064929 -0.000176552 -0.000379758 34 52 -0.000075500 0.000079877 -0.000170530 35 52 -0.000056319 0.000121070 0.000060418 36 48 -0.000365338 -0.000003831 -0.000177266 37 52 0.000028211 0.000046366 -0.000341557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829499 RMS 0.000255116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000905630 RMS 0.000127697 Search for a local minimum. Step number 34 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 33 34 DE= -2.41D-04 DEPred=-1.04D-04 R= 2.31D+00 SS= 1.41D+00 RLast= 4.67D-01 DXNew= 4.0092D+00 1.4002D+00 Trust test= 2.31D+00 RLast= 4.67D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00046 0.00159 0.00245 0.00400 0.00449 Eigenvalues --- 0.00800 0.00930 0.01198 0.01324 0.01356 Eigenvalues --- 0.01413 0.01522 0.01676 0.01914 0.02180 Eigenvalues --- 0.02344 0.02397 0.02430 0.02575 0.02642 Eigenvalues --- 0.03105 0.03309 0.03545 0.03658 0.03675 Eigenvalues --- 0.04161 0.04663 0.04805 0.04869 0.05047 Eigenvalues --- 0.05235 0.05298 0.05667 0.05868 0.06059 Eigenvalues --- 0.06212 0.06414 0.06512 0.06593 0.06644 Eigenvalues --- 0.06741 0.06809 0.06979 0.07034 0.07092 Eigenvalues --- 0.07197 0.07287 0.07427 0.07507 0.07567 Eigenvalues --- 0.07624 0.07731 0.07742 0.07773 0.07859 Eigenvalues --- 0.08048 0.08162 0.08276 0.08337 0.08409 Eigenvalues --- 0.08457 0.08577 0.08955 0.08980 0.09369 Eigenvalues --- 0.09647 0.09673 0.09880 0.09997 0.10353 Eigenvalues --- 0.10555 0.11358 0.11608 0.11742 0.12274 Eigenvalues --- 0.12513 0.12710 0.13060 0.13305 0.13549 Eigenvalues --- 0.14105 0.15678 0.15800 0.15932 0.16129 Eigenvalues --- 0.16717 0.17479 0.18771 0.19407 0.20355 Eigenvalues --- 0.22176 0.22482 0.22746 0.24813 0.25603 Eigenvalues --- 0.26411 0.28385 0.29992 0.36386 0.37235 Eigenvalues --- 0.37283 0.37464 0.47303 0.54563 0.82876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.32760299D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.35197 -1.97323 1.09523 -0.47825 0.00428 Iteration 1 RMS(Cart)= 0.03308054 RMS(Int)= 0.01691098 Iteration 2 RMS(Cart)= 0.01917089 RMS(Int)= 0.00309793 Iteration 3 RMS(Cart)= 0.00397195 RMS(Int)= 0.00114823 Iteration 4 RMS(Cart)= 0.00000565 RMS(Int)= 0.00114822 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114822 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.26690 -0.00017 -0.03055 -0.01404 -0.04459 5.22231 R2 8.91875 0.00012 0.37725 0.16919 0.54493 9.46368 R3 5.80162 0.00072 0.01070 0.01529 0.02652 5.82814 R4 5.57540 -0.00018 0.00568 -0.00487 0.00119 5.57658 R5 5.56881 -0.00010 0.00206 -0.00486 -0.00263 5.56618 R6 3.58395 0.00036 -0.00152 0.00246 0.00094 3.58489 R7 5.43058 0.00007 -0.00772 -0.00447 -0.01038 5.42020 R8 5.43714 0.00002 -0.00911 -0.00487 -0.01183 5.42531 R9 5.44319 0.00001 -0.01186 -0.00487 -0.01437 5.42881 R10 2.89898 0.00020 0.00014 0.00138 0.00151 2.90049 R11 2.06996 -0.00003 0.00047 -0.00032 0.00015 2.07010 R12 2.06447 0.00009 0.00062 0.00021 0.00083 2.06530 R13 5.45435 -0.00008 -0.00200 0.00003 -0.00206 5.45230 R14 5.44534 -0.00007 0.00250 -0.00017 0.00228 5.44762 R15 2.86517 -0.00019 -0.00016 -0.00073 -0.00089 2.86428 R16 2.07066 0.00005 0.00101 -0.00002 0.00099 2.07165 R17 2.07597 0.00006 0.00033 0.00018 0.00051 2.07648 R18 5.41932 0.00005 0.00140 -0.00010 0.00163 5.42095 R19 5.43389 -0.00001 0.00160 0.00019 0.00192 5.43581 R20 2.62412 -0.00018 -0.00069 -0.00014 -0.00083 2.62329 R21 2.34319 -0.00032 -0.00027 -0.00033 -0.00059 2.34260 R22 5.43145 -0.00005 0.00073 -0.00145 -0.00036 5.43109 R23 5.42304 0.00001 -0.00049 -0.00132 -0.00157 5.42147 R24 1.86134 -0.00002 0.00028 -0.00007 0.00021 1.86155 R25 5.43744 0.00005 -0.00009 0.00043 0.00055 5.43799 R26 5.44651 -0.00009 0.00039 -0.00219 -0.00165 5.44486 R27 5.41463 0.00014 -0.00106 0.00244 0.00159 5.41622 R28 5.42474 0.00009 -0.00389 0.00195 -0.00206 5.42268 R29 5.41872 -0.00020 0.00087 -0.00205 -0.00117 5.41756 R30 5.40999 0.00008 0.00095 0.00230 0.00336 5.41336 R31 5.57472 -0.00010 0.00909 -0.00545 0.00384 5.57855 R32 5.45057 0.00014 -0.00664 0.00313 -0.00481 5.44576 R33 5.59555 -0.00030 0.00822 -0.00608 0.00251 5.59806 R34 5.44161 0.00037 -0.00528 0.00526 -0.00141 5.44020 R35 5.41248 -0.00004 -0.00589 0.00011 -0.00569 5.40679 R36 5.41532 0.00011 -0.00708 0.00127 -0.00578 5.40954 R37 5.62162 -0.00025 0.00489 -0.00435 0.00073 5.62235 R38 5.42386 0.00053 -0.00580 0.00632 -0.00080 5.42306 R39 5.60450 -0.00004 -0.00559 -0.00432 -0.00960 5.59491 R40 5.41410 0.00030 -0.00186 0.00409 0.00096 5.41506 R41 5.61534 -0.00020 -0.00102 -0.00438 -0.00501 5.61033 R42 5.41403 0.00046 -0.00183 0.00537 0.00221 5.41624 R43 5.61522 -0.00014 0.00575 -0.00270 0.00327 5.61849 R44 5.42685 0.00054 -0.00368 0.00611 0.00112 5.42797 R45 5.49210 0.00000 0.00192 0.00189 0.00381 5.49591 R46 5.45596 -0.00002 -0.00250 0.00129 -0.00128 5.45468 R47 5.45721 0.00010 -0.00520 0.00300 -0.00231 5.45489 R48 5.48181 0.00002 0.00165 0.00133 0.00300 5.48481 A1 2.63329 -0.00007 -0.02744 -0.01133 -0.03779 2.59550 A2 1.19898 -0.00009 -0.00373 -0.00068 -0.00343 1.19555 A3 1.88828 -0.00002 0.02576 0.00802 0.03180 1.92008 A4 1.76018 -0.00004 0.03316 0.01164 0.04494 1.80512 A5 1.44135 0.00001 -0.02522 -0.01127 -0.03637 1.40498 A6 1.54904 0.00004 -0.02085 -0.00669 -0.02821 1.52083 A7 1.54136 0.00008 -0.01839 -0.00517 -0.02405 1.51731 A8 2.04478 0.00001 -0.00431 -0.00360 -0.01069 2.03409 A9 2.06730 -0.00002 -0.00654 -0.00255 -0.01161 2.05569 A10 2.15306 0.00004 0.00161 0.00151 0.00005 2.15311 A11 1.90869 -0.00091 -0.01281 -0.00523 -0.01804 1.89065 A12 1.68168 -0.00003 -0.03627 -0.01635 -0.05202 1.62967 A13 1.67515 -0.00012 -0.04229 -0.01903 -0.06010 1.61505 A14 1.67004 -0.00009 -0.04313 -0.01872 -0.06078 1.60926 A15 2.07688 0.00010 0.01576 0.00657 0.01402 2.09090 A16 2.07691 0.00003 0.01716 0.00658 0.01525 2.09216 A17 2.07280 -0.00004 0.01875 0.00615 0.01577 2.08857 A18 1.93502 -0.00004 -0.00136 0.00014 -0.00121 1.93381 A19 1.84731 -0.00001 0.00409 -0.00229 0.00180 1.84911 A20 1.90840 0.00006 0.00253 0.00106 0.00359 1.91199 A21 1.94181 0.00002 0.00045 -0.00032 0.00014 1.94195 A22 1.94946 -0.00002 -0.00396 0.00159 -0.00237 1.94709 A23 1.87814 0.00000 -0.00127 -0.00038 -0.00167 1.87647 A24 2.15358 0.00001 0.00466 0.00211 0.00764 2.16122 A25 2.15689 0.00007 0.00466 0.00231 0.00787 2.16477 A26 1.91046 -0.00007 0.00093 -0.00016 -0.00222 1.90824 A27 1.95140 0.00002 0.00019 0.00066 0.00084 1.95224 A28 1.94382 -0.00005 -0.00122 -0.00119 -0.00241 1.94141 A29 1.93042 0.00010 0.00077 0.00247 0.00324 1.93367 A30 1.90073 0.00000 -0.00030 -0.00163 -0.00193 1.89881 A31 1.88002 -0.00004 0.00069 0.00027 0.00096 1.88098 A32 1.85373 -0.00003 -0.00009 -0.00066 -0.00075 1.85298 A33 2.14288 0.00018 0.00751 0.00408 0.01217 2.15505 A34 2.14321 0.00000 0.00672 0.00264 0.00995 2.15316 A35 1.89319 -0.00012 0.00382 -0.00110 -0.00037 1.89283 A36 1.94131 -0.00025 -0.00120 -0.00092 -0.00213 1.93918 A37 2.21212 0.00018 0.00053 0.00043 0.00096 2.21307 A38 2.12963 0.00007 0.00070 0.00054 0.00123 2.13086 A39 2.13834 0.00006 0.00679 0.00259 0.01016 2.14850 A40 2.14142 0.00013 0.00689 0.00373 0.01136 2.15278 A41 1.90848 -0.00016 0.00312 -0.00251 -0.00260 1.90587 A42 1.93557 -0.00006 0.00134 -0.00049 0.00085 1.93642 A43 1.89757 -0.00001 0.02050 0.00720 0.02758 1.92516 A44 1.91930 -0.00007 0.01740 0.00655 0.02398 1.94328 A45 1.92562 -0.00001 -0.00043 -0.00109 -0.00354 1.92207 A46 1.84623 -0.00001 0.01261 0.00316 0.01601 1.86223 A47 1.79244 0.00004 0.01337 0.00265 0.01676 1.80920 A48 1.80378 0.00000 -0.00321 -0.00359 -0.00789 1.79590 A49 1.81050 0.00003 0.00849 0.00149 0.01061 1.82111 A50 1.84454 -0.00002 0.00946 0.00140 0.01084 1.85538 A51 1.81777 -0.00015 -0.00217 -0.00436 -0.00760 1.81016 A52 1.54097 0.00005 0.00762 0.00380 0.01128 1.55225 A53 1.81528 -0.00009 -0.00029 0.00175 0.00099 1.81627 A54 1.26052 0.00000 0.00013 -0.00123 -0.00124 1.25928 A55 1.55744 0.00003 0.01016 0.00450 0.01465 1.57209 A56 1.80972 -0.00004 -0.00160 0.00162 -0.00046 1.80926 A57 1.26491 -0.00006 0.00111 -0.00231 -0.00129 1.26362 A58 2.13917 0.00001 -0.00316 0.00007 -0.00282 2.13635 A59 2.24261 -0.00010 -0.00508 -0.00390 -0.00925 2.23336 A60 1.80104 0.00005 0.00042 0.00122 0.00122 1.80227 A61 2.16622 -0.00004 -0.00120 0.00034 -0.00036 2.16586 A62 2.20400 -0.00005 -0.00336 -0.00310 -0.00682 2.19718 A63 1.81172 0.00010 -0.00173 0.00245 0.00042 1.81213 A64 1.55073 -0.00010 0.00414 0.00285 0.00728 1.55801 A65 1.81818 -0.00011 -0.00019 0.00190 0.00123 1.81941 A66 1.27579 -0.00005 0.00160 -0.00056 0.00076 1.27655 A67 1.53456 0.00006 0.00303 0.00290 0.00594 1.54050 A68 1.82640 -0.00009 -0.00127 0.00187 0.00026 1.82666 A69 1.28078 -0.00009 0.00214 -0.00112 0.00100 1.28178 A70 1.53986 -0.00003 0.00539 0.00394 0.00964 1.54949 A71 1.82770 -0.00003 -0.00234 0.00178 -0.00089 1.82681 A72 1.27679 -0.00004 0.00322 -0.00179 0.00132 1.27811 A73 1.53871 -0.00005 0.00283 0.00419 0.00725 1.54596 A74 1.82010 -0.00006 0.00017 0.00201 0.00162 1.82172 A75 1.27204 -0.00001 0.00123 -0.00002 0.00103 1.27307 A76 2.27481 -0.00018 0.00476 0.00205 0.00688 2.28169 A77 2.21549 -0.00001 -0.00203 -0.00103 -0.00300 2.21249 A78 1.75860 0.00020 -0.00254 0.00122 -0.00165 1.75694 A79 2.25133 0.00009 0.00364 0.00326 0.00664 2.25796 A80 2.22349 -0.00034 -0.00370 -0.00481 -0.00837 2.21511 A81 1.76444 0.00024 -0.00258 0.00288 0.00016 1.76460 A82 2.25877 0.00011 0.00466 0.00344 0.00803 2.26680 A83 2.20508 -0.00031 -0.00127 -0.00346 -0.00454 2.20054 A84 1.77039 0.00019 -0.00334 0.00198 -0.00160 1.76879 A85 2.25293 0.00005 0.00127 0.00285 0.00387 2.25680 A86 2.23235 -0.00003 0.00282 0.00048 0.00347 2.23582 A87 1.76062 -0.00002 -0.00254 -0.00106 -0.00378 1.75684 A88 2.45334 0.00013 0.00689 -0.00188 0.00291 2.45625 A89 2.46145 -0.00005 0.01009 -0.00268 0.00521 2.46666 A90 1.58627 0.00002 0.00725 -0.00181 0.00451 1.59078 A91 1.58008 0.00016 0.00470 0.00071 0.00450 1.58458 A92 2.46111 -0.00003 0.00637 -0.00253 0.00151 2.46262 A93 1.57265 0.00018 0.00755 -0.00169 0.00474 1.57739 D1 -1.73914 0.00003 -0.00213 -0.00336 -0.00607 -1.74521 D2 -1.56338 -0.00002 -0.02549 -0.01298 -0.03829 -1.60168 D3 0.40538 -0.00002 -0.03865 -0.01931 -0.05970 0.34567 D4 2.68688 -0.00001 -0.00662 -0.00627 -0.01074 2.67614 D5 0.15624 -0.00005 -0.02010 -0.00893 -0.02837 0.12787 D6 2.25304 0.00003 -0.02146 -0.00885 -0.02970 2.22334 D7 -1.93963 -0.00005 -0.02031 -0.00922 -0.02870 -1.96833 D8 -0.00879 0.00001 0.00158 -0.00010 0.00131 -0.00748 D9 2.08801 0.00008 0.00022 -0.00003 -0.00002 2.08799 D10 -2.10466 0.00000 0.00137 -0.00040 0.00098 -2.10368 D11 -2.06121 0.00001 0.00161 0.00143 0.00263 -2.05858 D12 0.03558 0.00008 0.00025 0.00151 0.00131 0.03689 D13 2.12610 0.00000 0.00141 0.00114 0.00230 2.12840 D14 2.06770 -0.00002 -0.00081 -0.00064 -0.00118 2.06652 D15 -2.11869 0.00005 -0.00217 -0.00057 -0.00251 -2.12120 D16 -0.02817 -0.00003 -0.00102 -0.00094 -0.00151 -0.02968 D17 -1.98681 -0.00008 0.00416 0.00090 0.00439 -1.98242 D18 2.18639 -0.00001 -0.01729 -0.00628 -0.02503 2.16136 D19 1.06886 -0.00006 0.01064 0.00369 0.01492 1.08378 D20 -1.04113 0.00000 -0.01081 -0.00349 -0.01450 -1.05563 D21 2.54810 -0.00001 -0.02572 -0.00922 -0.03419 2.51391 D22 0.43811 0.00006 -0.04717 -0.01640 -0.06361 0.37450 D23 -0.39747 -0.00016 0.04474 0.01547 0.06045 -0.33702 D24 -2.50746 -0.00010 0.02329 0.00828 0.03103 -2.47643 D25 -1.80934 0.00011 0.03439 0.01222 0.04744 -1.76190 D26 2.58824 0.00010 0.02893 0.01411 0.04420 2.63244 D27 0.91104 0.00003 0.00195 -0.00158 0.00049 0.91153 D28 -0.97456 0.00002 -0.00350 0.00031 -0.00275 -0.97732 D29 -0.50285 0.00000 0.04102 0.01427 0.05486 -0.44799 D30 -2.38845 -0.00001 0.03557 0.01616 0.05161 -2.33683 D31 2.43224 0.00015 -0.03370 -0.01228 -0.04709 2.38516 D32 0.54664 0.00014 -0.03915 -0.01038 -0.05033 0.49631 D33 -2.65573 -0.00013 -0.02365 -0.01161 -0.03573 -2.69145 D34 1.72034 0.00003 -0.02768 -0.00789 -0.03545 1.68489 D35 0.97185 -0.00007 0.00179 -0.00124 -0.00016 0.97169 D36 -0.93527 0.00009 -0.00224 0.00248 0.00012 -0.93515 D37 2.37909 -0.00001 -0.03657 -0.01669 -0.05333 2.32576 D38 0.47197 0.00015 -0.04059 -0.01297 -0.05305 0.41892 D39 -0.55349 -0.00017 0.03876 0.01028 0.04966 -0.50383 D40 -2.46062 -0.00001 0.03474 0.01400 0.04994 -2.41067 D41 2.41226 -0.00002 0.02845 -0.00078 0.02767 2.43993 D42 -1.76317 -0.00004 0.03075 -0.00249 0.02826 -1.73491 D43 0.25535 -0.00001 0.03263 -0.00363 0.02901 0.28435 D44 1.37828 0.00000 0.01568 0.00661 0.02220 1.40048 D45 -1.35201 -0.00002 -0.01601 -0.00686 -0.02236 -1.37438 D46 -0.37507 0.00014 0.08214 0.03690 0.11983 -0.25524 D47 -3.10536 0.00011 0.05045 0.02343 0.07527 -3.03009 D48 3.12569 -0.00011 -0.05125 -0.02329 -0.07605 3.04963 D49 0.39540 -0.00014 -0.08294 -0.03676 -0.12062 0.27478 D50 1.28200 0.00003 0.02175 0.00587 0.02761 1.30961 D51 -1.33044 -0.00008 -0.02091 -0.00717 -0.02766 -1.35810 D52 3.03913 -0.00005 -0.04124 -0.02286 -0.06536 2.97377 D53 0.42669 -0.00016 -0.08389 -0.03591 -0.12063 0.30606 D54 -0.46078 0.00022 0.09152 0.03727 0.13002 -0.33077 D55 -3.07322 0.00010 0.04887 0.02422 0.07475 -2.99847 D56 1.33349 0.00006 0.01930 0.00511 0.02385 1.35734 D57 -1.30491 0.00001 -0.02195 -0.00368 -0.02571 -1.33061 D58 -0.42067 0.00013 0.08228 0.03366 0.11708 -0.30359 D59 -3.05906 0.00009 0.04103 0.02487 0.06753 -2.99154 D60 3.07925 -0.00014 -0.05000 -0.02647 -0.07818 3.00107 D61 0.44085 -0.00018 -0.09125 -0.03527 -0.12774 0.31312 D62 3.02106 0.00002 -0.00077 0.00824 0.00747 3.02854 D63 -1.13119 -0.00001 -0.00190 0.00576 0.00386 -1.12733 D64 0.92597 -0.00001 -0.00229 0.00577 0.00348 0.92945 D65 0.97023 0.00005 -0.00529 0.01121 0.00592 0.97615 D66 3.10116 0.00003 -0.00642 0.00872 0.00230 3.10347 D67 -1.12486 0.00002 -0.00681 0.00874 0.00192 -1.12294 D68 -1.12896 0.00005 -0.00127 0.01083 0.00956 -1.11940 D69 1.00197 0.00003 -0.00240 0.00834 0.00595 1.00792 D70 3.05913 0.00002 -0.00279 0.00836 0.00557 3.06470 D71 -1.18413 -0.00006 -0.04180 -0.01817 -0.05936 -1.24350 D72 0.05855 -0.00004 -0.03955 -0.01860 -0.05769 0.00086 D73 1.59640 -0.00001 -0.01331 -0.00591 -0.01868 1.57773 D74 2.83908 0.00001 -0.01106 -0.00634 -0.01700 2.82208 D75 1.16285 0.00005 0.04169 0.01937 0.06038 1.22323 D76 -0.08936 0.00010 0.03773 0.02073 0.05789 -0.03147 D77 -1.61685 0.00001 0.01313 0.00713 0.01965 -1.59720 D78 -2.86907 0.00007 0.00916 0.00849 0.01717 -2.85190 D79 2.94427 -0.00008 0.02778 0.00315 0.03093 2.97520 D80 -0.21460 0.00004 0.02934 0.00620 0.03554 -0.17905 D81 0.78882 -0.00003 0.02942 0.00536 0.03478 0.82360 D82 -2.37005 0.00009 0.03098 0.00841 0.03939 -2.33066 D83 -1.21453 0.00003 0.02932 0.00682 0.03614 -1.17839 D84 1.90979 0.00015 0.03088 0.00987 0.04075 1.95054 D85 -1.11070 -0.00008 -0.04926 -0.01804 -0.06665 -1.17735 D86 0.15016 -0.00015 -0.04645 -0.01804 -0.06401 0.08615 D87 1.56706 0.00004 -0.01125 -0.00585 -0.01627 1.55079 D88 2.82792 -0.00003 -0.00844 -0.00585 -0.01363 2.81428 D89 1.11742 0.00001 0.04597 0.01648 0.06199 1.17941 D90 -0.14319 0.00008 0.04276 0.01704 0.05929 -0.08390 D91 -1.56023 -0.00017 0.00768 0.00382 0.01095 -1.54928 D92 -2.82084 -0.00010 0.00447 0.00438 0.00826 -2.81258 D93 3.11786 0.00002 -0.00227 0.00443 0.00216 3.12001 D94 -0.00741 -0.00009 -0.00374 0.00154 -0.00220 -0.00961 D95 -1.12432 -0.00005 -0.04295 -0.01513 -0.05760 -1.18192 D96 0.13349 -0.00010 -0.03777 -0.01607 -0.05339 0.08010 D97 1.57265 0.00005 -0.00564 -0.00596 -0.01106 1.56159 D98 2.83046 0.00000 -0.00046 -0.00690 -0.00686 2.82361 D99 1.13493 0.00006 0.04805 0.01579 0.06337 1.19830 D100 -0.11852 0.00008 0.04599 0.01488 0.06046 -0.05805 D101 -1.56110 -0.00002 0.01069 0.00695 0.01707 -1.54403 D102 -2.81455 0.00000 0.00864 0.00604 0.01417 -2.80038 D103 -1.80151 0.00006 -0.01348 -0.00636 -0.01999 -1.82150 D104 0.79263 -0.00002 -0.03362 -0.01257 -0.04630 0.74633 D105 0.30459 -0.00004 0.01970 0.00558 0.02572 0.33031 D106 2.89872 -0.00013 -0.00044 -0.00063 -0.00060 2.89813 D107 1.77398 -0.00003 0.01639 0.00837 0.02474 1.79872 D108 -0.82191 -0.00009 0.03292 0.00845 0.04131 -0.78060 D109 -0.31906 0.00004 -0.01888 -0.00404 -0.02340 -0.34246 D110 -2.91495 -0.00002 -0.00235 -0.00396 -0.00683 -2.92178 D111 -1.75512 -0.00006 -0.01842 -0.01029 -0.02855 -1.78367 D112 1.05295 0.00001 -0.01864 0.00055 -0.01811 1.03484 D113 0.12230 -0.00003 -0.00074 -0.00766 -0.00774 0.11456 D114 2.93037 0.00005 -0.00096 0.00317 0.00270 2.93307 D115 1.79253 -0.00001 0.01322 0.00835 0.02101 1.81354 D116 -0.97406 0.00000 0.02558 0.00234 0.02752 -0.94655 D117 -0.12518 -0.00001 -0.00377 0.00523 0.00074 -0.12444 D118 -2.89177 0.00000 0.00859 -0.00078 0.00724 -2.88453 D119 -1.77853 0.00007 -0.01719 -0.00843 -0.02492 -1.80346 D120 0.96890 0.00007 -0.01792 -0.00045 -0.01788 0.95102 D121 0.14837 0.00001 -0.00467 -0.00791 -0.01202 0.13635 D122 2.89580 0.00000 -0.00540 0.00008 -0.00497 2.89082 D123 1.76593 -0.00002 0.02046 0.00973 0.02984 1.79578 D124 -1.02882 -0.00003 0.01434 -0.00040 0.01388 -1.01494 D125 -0.13599 0.00001 0.00862 0.00925 0.01719 -0.11880 D126 -2.93074 0.00001 0.00250 -0.00087 0.00122 -2.92952 D127 -0.43027 -0.00005 0.00947 0.00135 0.01004 -0.42022 D128 2.26590 -0.00003 -0.00449 -0.00008 -0.00547 2.26043 D129 -2.26810 0.00006 0.01242 0.00065 0.01269 -2.25541 D130 0.42807 0.00008 -0.00154 -0.00078 -0.00282 0.42524 D131 0.31744 -0.00005 -0.00211 -0.00271 -0.00468 0.31276 D132 1.77573 0.00004 0.00632 0.00047 0.00689 1.78262 D133 0.44765 0.00006 -0.01201 -0.00374 -0.01503 0.43261 D134 -2.26221 0.00017 0.00509 0.00251 0.00848 -2.25374 D135 2.27362 0.00002 -0.01719 -0.00330 -0.02021 2.25341 D136 -0.43624 0.00013 -0.00009 0.00295 0.00330 -0.43294 D137 -0.28894 -0.00008 0.01085 -0.00133 0.00949 -0.27945 D138 -1.76827 -0.00010 -0.00102 -0.00503 -0.00618 -1.77445 D139 -1.01346 0.00006 0.01550 0.00438 0.01979 -0.99366 D140 1.66074 -0.00001 -0.00223 -0.00088 -0.00305 1.65769 D141 1.02932 0.00013 -0.01063 0.00096 -0.00955 1.01977 D142 -1.65391 0.00010 0.00298 0.00121 0.00406 -1.64984 D143 -0.54530 -0.00005 0.00660 -0.00254 0.00320 -0.54209 D144 2.29524 -0.00015 -0.00377 0.00088 -0.00395 2.29129 D145 -2.38126 0.00003 0.00837 -0.00368 0.00431 -2.37695 D146 0.45928 -0.00007 -0.00199 -0.00026 -0.00284 0.45643 D147 0.26464 0.00008 0.00095 -0.00590 -0.00500 0.25964 D148 1.73691 0.00000 0.00595 -0.00360 0.00269 1.73959 D149 0.55036 0.00008 0.00089 0.00614 0.00791 0.55827 D150 -2.32164 0.00004 0.00138 -0.00222 0.00010 -2.32153 D151 2.39957 -0.00002 -0.00175 0.00732 0.00617 2.40575 D152 -0.47242 -0.00007 -0.00125 -0.00105 -0.00164 -0.47406 D153 -0.27631 0.00003 0.00033 0.00333 0.00351 -0.27280 D154 -1.72977 -0.00005 -0.00401 0.00113 -0.00315 -1.73292 D155 -0.53844 -0.00009 -0.00541 -0.00736 -0.01369 -0.55213 D156 2.32652 -0.00009 0.00021 0.00076 -0.00021 2.32631 D157 -2.38780 -0.00007 -0.00076 -0.00817 -0.00951 -2.39731 D158 0.47716 -0.00007 0.00487 -0.00005 0.00397 0.48113 D159 0.26735 0.00008 -0.01042 -0.00075 -0.01111 0.25624 D160 1.72494 0.00005 -0.00281 0.00240 0.00004 1.72499 D161 0.52074 0.00005 -0.00031 0.00512 0.00582 0.52656 D162 -2.29976 0.00014 0.00032 -0.00029 0.00117 -2.29859 D163 2.36304 0.00001 -0.00127 0.00586 0.00504 2.36808 D164 -0.45746 0.00010 -0.00064 0.00045 0.00039 -0.45707 D165 -0.27999 -0.00005 -0.00084 0.00747 0.00667 -0.27332 D166 -1.73750 -0.00001 -0.00422 0.00360 -0.00096 -1.73846 D167 -1.19908 -0.00007 -0.00011 -0.00825 -0.00828 -1.20735 D168 1.68569 -0.00006 0.00102 0.00036 0.00121 1.68690 D169 1.15538 0.00015 -0.00701 0.00566 -0.00140 1.15398 D170 -1.69188 0.00015 0.00145 0.00040 0.00195 -1.68993 D171 -1.13942 -0.00022 -0.00010 -0.00797 -0.00806 -1.14747 D172 1.69466 -0.00021 0.00076 -0.00110 -0.00051 1.69415 D173 1.17282 0.00000 0.00269 0.00700 0.00972 1.18254 D174 -1.69674 -0.00002 -0.00245 -0.00152 -0.00364 -1.70038 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.340764 0.001800 NO RMS Displacement 0.034628 0.001200 NO Predicted change in Energy=-1.069604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.212752 -0.237200 -1.634848 2 16 0 -4.646665 -0.594709 -4.316042 3 52 0 -3.566429 0.042016 3.086526 4 6 0 -4.595849 1.109718 -5.147374 5 48 0 -0.806975 -0.035423 2.307900 6 6 0 -3.448699 1.186143 -6.164256 7 48 0 -4.855817 2.570014 3.521338 8 6 0 -3.481114 2.478629 -6.955341 9 48 0 -4.915509 -2.386627 3.817747 10 8 0 -2.327841 2.630033 -7.713031 11 52 0 -2.172670 -0.278377 -2.152532 12 8 0 -4.394583 3.316507 -6.971743 13 52 0 -6.441851 2.411252 -1.206569 14 52 0 -6.508962 -2.767993 -0.866178 15 1 0 -5.568458 1.235642 -5.635420 16 52 0 0.652019 2.255208 1.333786 17 1 0 -4.508029 1.886608 -4.383707 18 52 0 0.593861 -2.444118 1.568883 19 1 0 -2.473867 1.098672 -5.670432 20 48 0 -0.983582 -2.598235 -0.933822 21 1 0 -3.505242 0.353736 -6.879321 22 48 0 -0.908805 2.116468 -1.168043 23 1 0 -2.359968 3.460954 -8.241175 24 52 0 -7.683418 2.857949 3.909768 25 52 0 -3.811869 5.066847 2.546509 26 52 0 -3.919408 -4.998049 3.148276 27 52 0 -7.743664 -2.543889 4.273267 28 48 0 -4.375562 4.125562 -0.203392 29 48 0 -8.117919 2.017252 1.089064 30 48 0 -8.163074 -2.068584 1.368449 31 48 0 -4.460112 -4.402087 0.290551 32 48 0 -1.283304 4.389907 1.380590 33 48 0 -1.380661 -4.511077 1.910355 34 52 0 -1.870543 4.789142 -1.523544 35 52 0 -1.974002 -5.282466 -0.921191 36 48 0 -8.663811 0.161937 3.986445 37 52 0 -10.165867 0.009637 1.416506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.763526 0.000000 3 Te 5.007964 7.508019 0.000000 4 C 3.812164 1.897041 8.366409 0.000000 5 Cd 5.915813 7.676759 2.868247 8.440854 0.000000 6 C 5.064911 2.832392 9.322008 1.534876 8.958144 7 Cd 5.881674 8.454806 2.870951 8.794692 4.965265 8 C 6.219481 4.215426 10.333608 2.526915 9.963891 9 Cd 5.868490 8.333173 2.872804 9.628084 4.968686 10 O 7.313552 5.226417 11.174183 3.746707 10.480303 11 Te 3.084119 3.301741 5.430740 4.094836 4.671146 12 O 6.463798 4.734332 10.610226 2.870322 10.498483 13 Te 2.951001 4.682662 5.684364 4.542209 7.077397 14 Te 2.945493 4.482509 5.672611 6.084841 7.074911 15 H 4.277893 2.437344 9.028023 1.095452 9.347923 16 Te 7.029965 8.253401 5.075984 8.417701 2.885230 17 H 3.544492 2.486107 7.752000 1.092912 7.884771 18 Te 6.989359 8.094182 5.078594 9.201682 2.882759 19 H 5.056875 3.069684 8.887886 2.185525 8.229124 20 Cd 4.894058 5.373240 5.459415 6.674684 4.136176 21 H 5.547008 2.961890 9.970909 2.181874 9.583169 22 Cd 4.927638 5.588558 5.428413 5.517510 4.089399 23 H 8.090629 6.089668 11.893759 4.483200 11.221383 24 Te 6.813729 9.423730 5.055375 9.727344 7.630404 25 Te 6.897762 8.935587 5.059722 8.687309 5.926169 26 Te 6.871441 8.696802 5.052788 10.323769 5.917865 27 Te 6.828774 9.336324 5.054162 10.583292 7.633657 28 Cd 4.667295 6.266446 5.305998 5.795411 6.029528 29 Cd 4.576270 6.934488 5.348596 7.219540 7.690835 30 Cd 4.591095 6.844770 5.341869 8.079767 7.689506 31 Cd 4.649722 5.979268 5.325992 7.743995 6.040104 32 Cd 6.778166 8.283128 5.198753 8.021652 4.546465 33 Cd 6.746807 8.048152 5.185712 9.578220 4.529750 34 Te 6.037123 6.670139 6.831104 5.839315 6.252005 35 Te 6.037675 6.375203 6.851840 8.099057 6.270601 36 Cd 6.608180 9.254256 5.177599 10.043567 8.036562 37 Te 5.822803 7.980535 6.807540 8.678698 9.401355 6 7 8 9 10 6 C 0.000000 7 Cd 9.884624 0.000000 8 C 1.515714 10.566880 0.000000 9 Cd 10.703111 4.965854 11.907461 0.000000 10 O 2.395798 11.515438 1.388184 12.838292 0.000000 11 Te 4.457241 6.892416 5.690350 6.900153 6.277108 12 O 2.466817 10.529707 1.239651 12.215162 2.300474 13 Te 5.919334 4.989370 6.466753 7.112884 7.701104 14 Te 7.284918 7.104752 8.589111 4.962226 9.669533 15 H 2.185291 9.280874 2.764817 10.144434 4.094190 16 Te 8.612747 5.934706 9.265113 7.662510 9.532311 17 H 2.187049 7.942149 2.831668 9.256912 4.048493 18 Te 9.451059 7.658498 10.653697 5.950954 10.974392 19 H 1.096271 9.608702 2.137714 10.398772 2.557069 20 Cd 6.910554 7.845600 8.262621 6.171080 8.665997 21 H 1.098825 10.719592 2.126389 11.132193 2.694971 22 Cd 5.681435 6.146129 6.343560 7.822380 6.716717 23 H 3.267063 12.057353 1.968578 13.643409 0.985088 24 Te 11.055032 2.868643 11.655636 5.930883 12.799360 25 Te 9.543018 2.876507 9.853600 7.641226 10.648877 26 Te 11.188791 7.634895 12.576800 2.874010 13.367450 27 Te 11.887041 5.920901 13.018320 2.868919 14.134071 28 Cd 6.710526 4.064971 7.007228 7.672660 7.926187 29 Cd 8.666199 4.106435 9.296520 6.090591 10.553549 30 Cd 9.463626 6.090112 10.577494 4.080061 11.772859 31 Cd 8.597430 7.694463 10.040202 4.087857 10.865295 32 Cd 8.478074 4.545070 8.830125 8.065609 9.321060 33 Cd 10.096258 8.050703 11.483399 4.543851 12.020905 34 Te 6.083452 6.267952 6.118565 9.449490 6.571197 35 Te 8.456202 9.471132 9.945700 6.284574 10.433692 36 Cd 11.457884 4.529456 12.326803 4.535792 13.531952 37 Te 10.196689 6.259591 10.994075 6.250944 12.314608 11 12 13 14 15 11 Te 0.000000 12 O 6.409749 0.000000 13 Te 5.133699 6.184499 0.000000 14 Te 5.162976 8.875228 5.190853 0.000000 15 H 5.094521 2.737469 4.664719 6.297565 0.000000 16 Te 5.152896 9.776316 7.536627 9.019536 9.397004 17 H 3.888342 2.958954 3.756213 6.167825 1.764951 18 Te 5.117916 11.446033 8.987714 7.515618 10.169405 19 H 3.789803 3.209572 6.115050 7.369800 3.097818 20 Cd 2.877660 9.114581 7.413640 5.528401 7.604257 21 H 4.951551 3.094751 6.710974 7.411169 2.565523 22 Cd 2.881295 6.875586 5.541028 7.437126 6.515035 23 H 7.147675 2.402495 8.200569 10.507356 4.694292 24 Te 8.772478 11.376906 5.283742 7.472632 9.910376 25 Te 7.303382 9.695379 5.296658 8.961331 9.203679 26 Te 7.309238 13.106198 8.956849 5.272076 10.896403 27 Te 8.801103 13.115290 7.501783 5.290425 10.825824 28 Cd 5.295901 6.816560 2.866142 7.246502 6.267501 29 Cd 7.150094 8.973734 2.869559 5.413898 7.233904 30 Cd 7.175450 10.618829 5.446307 2.866847 8.167259 31 Cd 5.310935 10.598203 7.251914 2.864624 8.254064 32 Cd 5.921723 8.977400 6.100744 9.142812 8.805472 33 Cd 5.920310 12.216647 9.124117 6.086620 10.368276 34 Te 5.115336 6.182419 5.162528 8.891420 6.573391 35 Te 5.157186 10.789380 8.901484 5.185698 8.810778 36 Cd 8.945156 12.176185 6.079795 6.064306 10.164366 37 Te 8.758549 10.705411 5.149424 5.128238 8.506993 16 17 18 19 20 16 Te 0.000000 17 H 7.710491 0.000000 18 Te 4.705563 8.956439 0.000000 19 H 7.756791 2.532650 8.623804 0.000000 20 Cd 5.601173 6.666127 2.962366 6.190601 0.000000 21 H 9.399657 3.095701 9.798102 1.755015 7.100836 22 Cd 2.952044 4.831951 5.526998 4.874099 4.721109 23 H 10.109687 4.687514 11.825068 3.493147 9.591956 24 Te 8.745198 8.933551 10.104703 11.046027 9.905459 25 Te 5.413160 7.656792 8.762466 9.222515 8.880619 26 Te 8.763564 10.221338 5.420945 10.818004 5.571508 27 Te 10.107392 10.248992 8.765728 11.828616 8.533197 28 Cd 5.580117 4.743996 8.425962 6.532000 7.566274 29 Cd 8.776578 6.557409 9.799447 8.853807 8.734619 30 Cd 9.818464 7.879733 8.767275 9.588765 7.558180 31 Cd 8.458239 7.835731 5.568700 8.350859 4.103564 32 Cd 2.881771 7.063461 7.089648 7.871885 7.367528 33 Cd 7.088500 9.504000 2.878830 9.493825 3.450504 34 Te 4.576950 4.854026 8.243570 5.583928 7.463766 35 Te 8.294422 8.354994 4.566247 7.970199 2.861151 36 Cd 9.909745 9.502866 9.916684 11.508611 9.529611 37 Te 11.048805 8.317249 11.037023 10.515586 9.830534 21 22 23 24 25 21 H 0.000000 22 Cd 6.516703 0.000000 23 H 3.580657 7.344571 0.000000 24 Te 11.837766 8.498785 13.279615 0.000000 25 Te 10.542946 5.561512 11.002775 4.661180 0.000000 26 Te 11.373911 8.849333 14.272568 8.744390 10.083443 27 Te 12.277650 9.901620 14.888035 5.414390 8.738650 28 Cd 7.717004 4.121337 8.313259 5.428337 2.960697 29 Cd 9.356241 7.554847 11.058556 2.975220 5.474143 30 Cd 9.776950 8.750592 12.513861 5.564091 8.440094 31 Cd 8.656599 7.565107 11.791030 8.729064 9.755526 32 Cd 9.458003 3.435739 9.726280 7.050184 2.865529 33 Cd 10.268333 7.322809 12.944724 9.900755 9.902125 34 Te 7.143488 2.862605 6.865144 8.187790 4.517875 35 Te 8.343308 7.479291 11.409581 11.054499 11.068467 36 Cd 12.029650 9.514675 14.146966 2.869761 7.047900 37 Te 10.644392 9.839300 12.888540 4.526786 8.199120 26 27 28 29 30 26 Te 0.000000 27 Te 4.681180 0.000000 28 Cd 9.730470 8.710119 0.000000 29 Cd 8.431033 5.575233 4.485605 0.000000 30 Cd 5.455113 2.973178 7.428551 4.095626 0.000000 31 Cd 2.968859 5.486040 8.542361 7.431359 4.507663 32 Cd 9.909969 9.908651 3.484385 7.240611 9.436286 33 Cd 2.866152 7.066894 9.382372 9.417231 7.229146 34 Te 11.036886 11.039471 2.908309 7.317021 9.746177 35 Te 4.519519 8.232326 9.736206 9.750627 7.340033 36 Cd 7.059557 2.872356 7.187081 3.483533 3.475610 37 Te 8.191105 4.533061 7.286463 2.886491 2.886606 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.411666 0.000000 33 Cd 3.481187 8.917267 0.000000 34 Te 9.719851 2.989687 9.926012 0.000000 35 Te 2.902435 9.966447 2.994118 10.090135 0.000000 36 Cd 7.222259 8.895959 8.898959 9.895427 9.923706 37 Te 7.299776 9.903938 9.892451 10.014987 10.028850 36 37 36 Cd 0.000000 37 Te 2.980596 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.219023 -0.071524 2.718391 2 16 0 1.466310 1.005299 4.936905 3 52 0 -0.488647 -0.021308 -2.239066 4 6 0 2.933148 -0.106992 5.395118 5 48 0 1.572021 1.923562 -2.684004 6 6 0 4.146012 0.735378 5.813710 7 48 0 0.112691 -2.818085 -2.481531 8 6 0 5.278823 -0.126448 6.334654 9 48 0 -3.218493 0.826491 -1.952393 10 8 0 6.436388 0.620128 6.507065 11 52 0 2.376785 1.981163 1.916935 12 8 0 5.229529 -1.336095 6.601222 13 52 0 0.939163 -2.919525 2.437866 14 52 0 -2.557383 0.880598 2.965298 15 1 0 2.585321 -0.739555 6.219069 16 52 0 4.385304 1.290166 -2.777818 17 1 0 3.170997 -0.763424 4.554296 18 52 0 1.245036 4.752206 -2.234392 19 1 0 4.517481 1.339439 4.977690 20 48 0 1.159570 4.281537 0.689095 21 1 0 3.872822 1.445415 6.606573 22 48 0 4.320079 0.818353 0.135548 23 1 0 7.165436 0.062150 6.864205 24 52 0 -1.696111 -4.899736 -1.691544 25 52 0 2.789194 -3.870836 -2.433169 26 52 0 -3.966162 3.538519 -1.364318 27 52 0 -5.340121 -0.931500 -1.153108 28 48 0 2.959473 -3.062229 0.409872 29 48 0 -1.348499 -4.072809 1.145231 30 48 0 -4.106320 -1.071796 1.548344 31 48 0 -2.753277 3.222303 1.326972 32 48 0 4.477060 -1.556960 -2.341861 33 48 0 -1.497564 4.994540 -1.393510 34 52 0 5.553176 -1.746935 0.440964 35 52 0 -1.204071 5.669973 1.508627 36 48 0 -4.087281 -3.506728 -0.931698 37 52 0 -4.094923 -3.919559 2.020160 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0110473 0.0107245 0.0080562 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3388.7965945369 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13231 LenP2D= 32971. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44400541 A.U. after 15 cycles Convg = 0.3827D-08 -V/T = 2.2142 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13231 LenP2D= 32971. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000720564 0.000169921 0.001146085 2 16 -0.000260793 -0.000485720 0.000067194 3 52 0.000644225 0.000190568 0.001008143 4 6 0.000222311 0.001079952 -0.000340936 5 48 -0.000098010 -0.000152117 -0.000410495 6 6 -0.000072080 -0.000324339 0.000114860 7 48 -0.000219213 -0.000095749 -0.000391447 8 6 -0.000168230 0.000017421 0.000196110 9 48 -0.000156669 -0.000025774 -0.000319692 10 8 0.000129190 0.000155447 -0.000246936 11 52 0.000879755 0.000173914 -0.000201848 12 8 0.000047570 0.000036464 -0.000049347 13 52 -0.000060972 -0.000141029 -0.000417517 14 52 -0.000207838 -0.000015095 -0.000386956 15 1 0.000093578 -0.000254494 0.000036326 16 52 0.000129475 -0.000241544 -0.000369946 17 1 0.000025606 -0.000266001 0.000006305 18 52 0.000059260 0.000352504 -0.000332361 19 1 -0.000058341 -0.000033150 -0.000139368 20 48 0.000255636 0.000069276 0.000437223 21 1 0.000011969 0.000145289 0.000218118 22 48 0.000066195 -0.000246205 0.000355096 23 1 -0.000012669 -0.000096151 0.000119321 24 52 0.000181696 0.000612619 -0.000305200 25 52 -0.000526866 0.000031078 0.000241261 26 52 -0.000378622 0.000030758 0.000118881 27 52 0.000088371 -0.000484515 -0.000284126 28 48 0.000439453 0.000002706 -0.000253854 29 48 0.000014693 -0.000072007 0.000765589 30 48 0.000273168 -0.000138513 0.000509610 31 48 0.000108801 -0.000008970 0.000164933 32 48 0.000068152 0.000127792 0.000147852 33 48 -0.000008753 -0.000303381 -0.000103275 34 52 -0.000121448 0.000341933 -0.000404798 35 52 -0.000106009 -0.000133238 -0.000210393 36 48 -0.000330456 -0.000141646 -0.000179421 37 52 -0.000231571 0.000121998 -0.000304990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146085 RMS 0.000323379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000754155 RMS 0.000147975 Search for a local minimum. Step number 35 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 34 35 DE= -2.59D-04 DEPred=-1.07D-04 R= 2.42D+00 SS= 1.41D+00 RLast= 7.52D-01 DXNew= 4.0092D+00 2.2571D+00 Trust test= 2.42D+00 RLast= 7.52D-01 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00019 0.00161 0.00243 0.00403 0.00439 Eigenvalues --- 0.00816 0.01032 0.01193 0.01325 0.01342 Eigenvalues --- 0.01397 0.01590 0.01705 0.01907 0.02091 Eigenvalues --- 0.02250 0.02293 0.02434 0.02558 0.02656 Eigenvalues --- 0.03205 0.03382 0.03617 0.03697 0.03726 Eigenvalues --- 0.04453 0.04681 0.04787 0.04852 0.05039 Eigenvalues --- 0.05226 0.05374 0.05686 0.05867 0.06080 Eigenvalues --- 0.06216 0.06409 0.06520 0.06600 0.06643 Eigenvalues --- 0.06714 0.06793 0.06986 0.07024 0.07102 Eigenvalues --- 0.07196 0.07311 0.07448 0.07559 0.07572 Eigenvalues --- 0.07631 0.07716 0.07746 0.07780 0.07849 Eigenvalues --- 0.08046 0.08172 0.08264 0.08365 0.08414 Eigenvalues --- 0.08468 0.08594 0.08880 0.08952 0.09392 Eigenvalues --- 0.09542 0.09741 0.09825 0.10010 0.10305 Eigenvalues --- 0.10540 0.11342 0.11637 0.11680 0.12291 Eigenvalues --- 0.12488 0.12695 0.13164 0.13708 0.13887 Eigenvalues --- 0.14128 0.15685 0.15884 0.16063 0.16244 Eigenvalues --- 0.16727 0.17525 0.18754 0.19319 0.20363 Eigenvalues --- 0.22153 0.22545 0.22804 0.24692 0.25637 Eigenvalues --- 0.26398 0.28584 0.30010 0.36476 0.37247 Eigenvalues --- 0.37283 0.37540 0.47404 0.54561 0.82933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-3.24253027D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37451 1.96684 -4.61392 4.18325 -1.91068 Iteration 1 RMS(Cart)= 0.06199232 RMS(Int)= 0.04337494 Iteration 2 RMS(Cart)= 0.02524834 RMS(Int)= 0.02296485 Iteration 3 RMS(Cart)= 0.02128994 RMS(Int)= 0.00903858 Iteration 4 RMS(Cart)= 0.00999762 RMS(Int)= 0.00559713 Iteration 5 RMS(Cart)= 0.00004700 RMS(Int)= 0.00559707 Iteration 6 RMS(Cart)= 0.00000030 RMS(Int)= 0.00559707 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.22231 0.00001 -0.07029 -0.01981 -0.09011 5.13220 R2 9.46368 -0.00006 0.79442 0.26921 1.05875 10.52243 R3 5.82814 0.00075 0.02095 0.02694 0.04981 5.87795 R4 5.57658 -0.00029 0.00053 -0.00825 -0.00637 5.57021 R5 5.56618 -0.00012 -0.00408 -0.00643 -0.00992 5.55625 R6 3.58489 0.00045 0.00075 0.00414 0.00489 3.58978 R7 5.42020 0.00008 -0.01704 -0.00703 -0.01447 5.40573 R8 5.42531 0.00008 -0.01971 -0.00602 -0.01457 5.41074 R9 5.42881 0.00017 -0.02017 -0.00559 -0.01366 5.41515 R10 2.90049 -0.00024 -0.00062 0.00133 0.00071 2.90121 R11 2.07010 -0.00013 0.00026 -0.00062 -0.00036 2.06975 R12 2.06530 -0.00018 0.00019 0.00028 0.00047 2.06577 R13 5.45230 0.00011 -0.00097 0.00254 0.00152 5.45382 R14 5.44762 -0.00002 0.00374 0.00187 0.00562 5.45325 R15 2.86428 0.00009 -0.00006 -0.00100 -0.00106 2.86323 R16 2.07165 -0.00011 0.00121 0.00014 0.00134 2.07299 R17 2.07648 -0.00025 0.00032 -0.00027 0.00005 2.07653 R18 5.42095 0.00001 0.00152 0.00102 0.00425 5.42520 R19 5.43581 -0.00005 0.00220 0.00112 0.00424 5.44005 R20 2.62329 0.00017 -0.00097 0.00023 -0.00074 2.62255 R21 2.34260 -0.00001 -0.00063 -0.00019 -0.00082 2.34178 R22 5.43109 -0.00003 0.00051 -0.00012 0.00224 5.43334 R23 5.42147 0.00007 -0.00034 0.00034 0.00142 5.42289 R24 1.86155 -0.00014 0.00030 -0.00020 0.00010 1.86165 R25 5.43799 0.00001 -0.00104 -0.00014 -0.00048 5.43751 R26 5.44486 -0.00014 -0.00202 -0.00245 -0.00410 5.44076 R27 5.41622 0.00012 0.00191 0.00239 0.00474 5.42096 R28 5.42268 0.00022 -0.00196 0.00151 -0.00138 5.42130 R29 5.41756 -0.00009 -0.00136 -0.00042 -0.00217 5.41539 R30 5.41336 0.00002 0.00411 0.00191 0.00606 5.41942 R31 5.57855 -0.00022 0.00197 -0.00676 -0.00415 5.57441 R32 5.44576 0.00032 -0.00572 0.00582 -0.00626 5.43950 R33 5.59806 -0.00040 0.00344 -0.00932 -0.00455 5.59351 R34 5.44020 0.00043 -0.00260 0.00676 -0.00255 5.43765 R35 5.40679 0.00015 -0.00582 -0.00096 -0.00637 5.40042 R36 5.40954 0.00029 -0.00909 0.00165 -0.00721 5.40233 R37 5.62235 -0.00042 0.00127 -0.00763 -0.00590 5.61645 R38 5.42306 0.00058 -0.00329 0.00833 -0.00130 5.42176 R39 5.59491 0.00019 -0.01301 -0.00321 -0.01522 5.57969 R40 5.41506 0.00029 0.00082 0.00477 -0.00068 5.41439 R41 5.61033 -0.00007 -0.00462 -0.00526 -0.00865 5.60168 R42 5.41624 0.00030 0.00166 0.00436 -0.00048 5.41576 R43 5.61849 -0.00038 0.00238 -0.00546 -0.00248 5.61601 R44 5.42797 0.00044 0.00003 0.00641 0.00008 5.42805 R45 5.49591 0.00000 0.00595 0.00146 0.00740 5.50330 R46 5.45468 0.00004 -0.00282 0.00154 -0.00181 5.45287 R47 5.45489 0.00019 -0.00556 0.00314 -0.00295 5.45194 R48 5.48481 0.00002 0.00388 -0.00037 0.00362 5.48843 A1 2.59550 0.00001 -0.05652 -0.01573 -0.06679 2.52870 A2 1.19555 0.00000 -0.00431 -0.00082 -0.00024 1.19532 A3 1.92008 -0.00017 0.05273 0.00785 0.05193 1.97201 A4 1.80512 -0.00013 0.06573 0.01669 0.08188 1.88699 A5 1.40498 0.00001 -0.05418 -0.01586 -0.06909 1.33589 A6 1.52083 0.00014 -0.03994 -0.00815 -0.05114 1.46969 A7 1.51731 0.00014 -0.03880 -0.00651 -0.04772 1.46960 A8 2.03409 -0.00006 -0.01098 -0.00561 -0.02902 2.00508 A9 2.05569 0.00003 -0.01035 -0.00497 -0.02741 2.02828 A10 2.15311 0.00012 0.00427 0.00151 -0.00914 2.14397 A11 1.89065 -0.00046 -0.02096 -0.00718 -0.02814 1.86251 A12 1.62967 -0.00007 -0.07773 -0.03196 -0.10748 1.52218 A13 1.61505 -0.00020 -0.08676 -0.03645 -0.11835 1.49669 A14 1.60926 -0.00016 -0.09030 -0.03716 -0.12275 1.48651 A15 2.09090 0.00012 0.03181 0.00647 -0.00453 2.08636 A16 2.09216 0.00005 0.03532 0.00636 -0.00272 2.08944 A17 2.08857 -0.00010 0.03631 0.00437 -0.00582 2.08275 A18 1.93381 0.00007 -0.00445 0.00097 -0.00348 1.93032 A19 1.84911 -0.00011 0.00596 -0.00411 0.00186 1.85097 A20 1.91199 -0.00015 0.00401 -0.00077 0.00321 1.91520 A21 1.94195 0.00000 0.00122 0.00029 0.00153 1.94348 A22 1.94709 0.00010 -0.00634 0.00381 -0.00253 1.94456 A23 1.87647 0.00008 0.00046 -0.00065 -0.00020 1.87627 A24 2.16122 0.00000 0.00972 0.00488 0.01892 2.18014 A25 2.16477 0.00003 0.00915 0.00505 0.01865 2.18342 A26 1.90824 0.00000 0.00157 -0.00010 -0.01382 1.89443 A27 1.95224 -0.00014 -0.00009 0.00052 0.00042 1.95266 A28 1.94141 0.00013 -0.00103 -0.00205 -0.00308 1.93833 A29 1.93367 -0.00004 0.00030 0.00429 0.00458 1.93824 A30 1.89881 -0.00001 0.00064 -0.00371 -0.00307 1.89573 A31 1.88098 0.00012 0.00090 0.00141 0.00230 1.88327 A32 1.85298 -0.00006 -0.00068 -0.00052 -0.00120 1.85178 A33 2.15505 0.00020 0.01353 0.00883 0.02635 2.18140 A34 2.15316 0.00002 0.01198 0.00633 0.02211 2.17527 A35 1.89283 -0.00018 0.00358 -0.00259 -0.01426 1.87856 A36 1.93918 0.00009 -0.00189 -0.00076 -0.00266 1.93652 A37 2.21307 0.00004 0.00126 0.00015 0.00140 2.21447 A38 2.13086 -0.00013 0.00068 0.00065 0.00132 2.13218 A39 2.14850 0.00005 0.01283 0.00674 0.02356 2.17206 A40 2.15278 0.00015 0.01342 0.00903 0.02642 2.17920 A41 1.90587 -0.00018 0.00396 -0.00423 -0.01642 1.88946 A42 1.93642 -0.00007 0.00201 -0.00146 0.00055 1.93697 A43 1.92516 -0.00010 0.04051 0.01055 0.05003 1.97519 A44 1.94328 -0.00004 0.03832 0.00952 0.04743 1.99072 A45 1.92207 0.00018 0.00279 0.00162 -0.00552 1.91655 A46 1.86223 -0.00003 0.02221 0.00477 0.02790 1.89014 A47 1.80920 -0.00010 0.02179 0.00355 0.02895 1.83815 A48 1.79590 0.00020 -0.00634 -0.00183 -0.01299 1.78291 A49 1.82111 -0.00004 0.01947 0.00276 0.02521 1.84632 A50 1.85538 -0.00003 0.01954 0.00249 0.02160 1.87698 A51 1.81016 0.00002 0.00055 -0.00171 -0.00602 1.80414 A52 1.55225 0.00010 0.01821 0.00483 0.02326 1.57551 A53 1.81627 -0.00010 0.00153 0.00183 0.00106 1.81733 A54 1.25928 -0.00002 -0.00070 -0.00098 -0.00251 1.25678 A55 1.57209 0.00003 0.02168 0.00566 0.02780 1.59989 A56 1.80926 0.00000 -0.00013 0.00207 -0.00059 1.80868 A57 1.26362 -0.00002 0.00097 -0.00292 -0.00253 1.26109 A58 2.13635 -0.00007 -0.00820 -0.00249 -0.00929 2.12706 A59 2.23336 -0.00007 -0.00845 -0.00527 -0.01483 2.21853 A60 1.80227 0.00016 0.00287 0.00260 0.00357 1.80583 A61 2.16586 -0.00017 -0.00530 -0.00277 -0.00604 2.15981 A62 2.19718 -0.00005 -0.00728 -0.00376 -0.01244 2.18474 A63 1.81213 0.00027 0.00173 0.00397 0.00436 1.81649 A64 1.55801 0.00001 0.01561 0.00333 0.02071 1.57872 A65 1.81941 -0.00009 0.00221 0.00253 0.00242 1.82183 A66 1.27655 -0.00010 0.00059 -0.00054 -0.00139 1.27516 A67 1.54050 0.00021 0.01106 0.00454 0.01641 1.55691 A68 1.82666 -0.00008 0.00160 0.00210 0.00190 1.82856 A69 1.28178 -0.00014 0.00231 -0.00039 0.00146 1.28324 A70 1.54949 0.00005 0.01472 0.00504 0.02163 1.57112 A71 1.82681 -0.00002 -0.00161 0.00163 -0.00185 1.82496 A72 1.27811 -0.00006 0.00371 -0.00193 0.00097 1.27908 A73 1.54596 0.00005 0.01275 0.00492 0.01930 1.56527 A74 1.82172 -0.00006 0.00177 0.00198 0.00100 1.82273 A75 1.27307 -0.00010 0.00006 0.00020 -0.00084 1.27223 A76 2.28169 -0.00042 0.00930 -0.00099 0.00802 2.28971 A77 2.21249 0.00008 -0.00239 0.00118 -0.00065 2.21184 A78 1.75694 0.00035 -0.00253 0.00167 -0.00216 1.75478 A79 2.25796 -0.00005 0.00507 0.00288 0.00669 2.26466 A80 2.21511 -0.00015 -0.00303 -0.00578 -0.00792 2.20719 A81 1.76460 0.00023 -0.00275 0.00456 0.00132 1.76592 A82 2.26680 -0.00002 0.00407 0.00146 0.00489 2.27170 A83 2.20054 -0.00021 -0.00030 -0.00419 -0.00344 2.19711 A84 1.76879 0.00023 -0.00295 0.00395 0.00011 1.76890 A85 2.25680 -0.00009 -0.00096 -0.00036 -0.00261 2.25419 A86 2.23582 -0.00006 0.00768 0.00315 0.01177 2.24759 A87 1.75684 0.00015 -0.00279 -0.00080 -0.00424 1.75260 A88 2.45625 0.00016 0.00900 -0.00268 -0.00393 2.45232 A89 2.46666 -0.00003 0.01506 -0.00355 0.00075 2.46741 A90 1.59078 -0.00014 0.00541 -0.00091 -0.00018 1.59059 A91 1.58458 0.00005 0.00501 0.00197 0.00230 1.58688 A92 2.46262 -0.00002 0.00965 -0.00399 -0.00557 2.45705 A93 1.57739 0.00002 0.00586 -0.00206 -0.00191 1.57548 D1 -1.74521 0.00017 0.01615 -0.00623 0.00732 -1.73789 D2 -1.60168 0.00019 -0.01979 -0.02180 -0.04087 -1.64255 D3 0.34567 0.00017 -0.04947 -0.03036 -0.08741 0.25827 D4 2.67614 0.00011 0.01563 -0.01099 0.01408 2.69023 D5 0.12787 -0.00003 -0.03146 -0.01427 -0.04299 0.08488 D6 2.22334 0.00007 -0.03413 -0.01391 -0.04570 2.17764 D7 -1.96833 -0.00005 -0.03222 -0.01479 -0.04369 -2.01202 D8 -0.00748 -0.00004 0.00165 0.00008 0.00116 -0.00632 D9 2.08799 0.00006 -0.00102 0.00044 -0.00155 2.08644 D10 -2.10368 -0.00007 0.00089 -0.00043 0.00047 -2.10322 D11 -2.05858 0.00005 0.00458 0.00179 0.00444 -2.05414 D12 0.03689 0.00015 0.00191 0.00215 0.00173 0.03862 D13 2.12840 0.00003 0.00382 0.00128 0.00374 2.13215 D14 2.06652 -0.00004 -0.00087 -0.00115 -0.00047 2.06605 D15 -2.12120 0.00006 -0.00354 -0.00079 -0.00318 -2.12438 D16 -0.02968 -0.00007 -0.00164 -0.00166 -0.00117 -0.03085 D17 -1.98242 0.00005 0.01599 0.00189 0.01590 -1.96651 D18 2.16136 -0.00008 -0.03237 -0.01412 -0.05250 2.10886 D19 1.08378 0.00004 0.02457 0.00788 0.03496 1.11874 D20 -1.05563 -0.00009 -0.02380 -0.00813 -0.03345 -1.08908 D21 2.51391 0.00022 -0.04782 -0.00848 -0.05173 2.46218 D22 0.37450 0.00010 -0.09618 -0.02449 -0.12014 0.25436 D23 -0.33702 -0.00012 0.09732 0.02302 0.12075 -0.21627 D24 -2.47643 -0.00025 0.04896 0.00701 0.05235 -2.42408 D25 -1.76190 0.00009 0.06555 0.02055 0.08892 -1.67298 D26 2.63244 -0.00007 0.05695 0.01947 0.08074 2.71318 D27 0.91153 0.00010 0.00132 0.00027 0.00241 0.91394 D28 -0.97732 -0.00006 -0.00728 -0.00081 -0.00577 -0.98309 D29 -0.44799 0.00001 0.08264 0.02154 0.10101 -0.34698 D30 -2.33683 -0.00016 0.07403 0.02046 0.09283 -2.24401 D31 2.38516 0.00036 -0.07094 -0.01316 -0.08786 2.29730 D32 0.49631 0.00019 -0.07955 -0.01424 -0.09604 0.40027 D33 -2.69145 0.00005 -0.04621 -0.01344 -0.06165 -2.75311 D34 1.68489 0.00006 -0.06057 -0.01357 -0.07400 1.61089 D35 0.97169 0.00002 0.00719 0.00082 0.00514 0.97683 D36 -0.93515 0.00004 -0.00717 0.00068 -0.00721 -0.94236 D37 2.32576 0.00011 -0.07496 -0.02005 -0.09413 2.23164 D38 0.41892 0.00012 -0.08932 -0.02018 -0.10647 0.31245 D39 -0.50383 -0.00023 0.08005 0.01514 0.09725 -0.40658 D40 -2.41067 -0.00022 0.06569 0.01501 0.08490 -2.32577 D41 2.43993 0.00005 0.02938 0.02701 0.05640 2.49633 D42 -1.73491 0.00002 0.03206 0.02539 0.05743 -1.67748 D43 0.28435 -0.00002 0.03766 0.02207 0.05975 0.34411 D44 1.40048 0.00003 0.03180 0.01759 0.04975 1.45023 D45 -1.37438 -0.00004 -0.03307 -0.01802 -0.04988 -1.42426 D46 -0.25524 0.00028 0.16993 0.07761 0.24767 -0.00756 D47 -3.03009 0.00021 0.10506 0.04201 0.14804 -2.88205 D48 3.04963 -0.00019 -0.10909 -0.04334 -0.15375 2.89588 D49 0.27478 -0.00026 -0.17396 -0.07895 -0.25338 0.02140 D50 1.30961 -0.00004 0.03470 0.01602 0.05195 1.36156 D51 -1.35810 -0.00009 -0.03674 -0.01768 -0.05312 -1.41123 D52 2.97377 -0.00022 -0.09824 -0.04143 -0.13965 2.83412 D53 0.30606 -0.00027 -0.16967 -0.07513 -0.24472 0.06133 D54 -0.33077 0.00026 0.18031 0.07946 0.26052 -0.07025 D55 -2.99847 0.00021 0.10888 0.04577 0.15544 -2.84303 D56 1.35734 0.00008 0.03721 0.01665 0.05221 1.40955 D57 -1.33061 0.00008 -0.03910 -0.01507 -0.05572 -1.38633 D58 -0.30359 0.00024 0.17090 0.07460 0.24690 -0.05669 D59 -2.99154 0.00025 0.09459 0.04289 0.13897 -2.85257 D60 3.00107 -0.00025 -0.10635 -0.04639 -0.15382 2.84725 D61 0.31312 -0.00024 -0.18266 -0.07810 -0.26174 0.05137 D62 3.02854 0.00003 0.00633 0.01142 0.01775 3.04628 D63 -1.12733 0.00001 0.00636 0.00555 0.01190 -1.11543 D64 0.92945 0.00000 0.00505 0.00634 0.01138 0.94083 D65 0.97615 0.00013 0.00095 0.01574 0.01670 0.99284 D66 3.10347 0.00010 0.00098 0.00986 0.01085 3.11432 D67 -1.12294 0.00010 -0.00033 0.01066 0.01032 -1.11262 D68 -1.11940 -0.00004 0.00384 0.01378 0.01764 -1.10177 D69 1.00792 -0.00006 0.00387 0.00791 0.01179 1.01971 D70 3.06470 -0.00007 0.00256 0.00870 0.01126 3.07596 D71 -1.24350 -0.00008 -0.08585 -0.03851 -0.12246 -1.36596 D72 0.00086 -0.00006 -0.08179 -0.03840 -0.11894 -0.11808 D73 1.57773 -0.00001 -0.02772 -0.00660 -0.03188 1.54585 D74 2.82208 0.00001 -0.02367 -0.00650 -0.02835 2.79373 D75 1.22323 0.00011 0.08718 0.04021 0.12518 1.34840 D76 -0.03147 0.00012 0.08059 0.04194 0.12078 0.08932 D77 -1.59720 0.00005 0.02872 0.00827 0.03433 -1.56287 D78 -2.85190 0.00006 0.02213 0.01000 0.02994 -2.82196 D79 2.97520 0.00005 0.03907 0.00786 0.04693 3.02213 D80 -0.17905 0.00005 0.04124 0.01174 0.05297 -0.12608 D81 0.82360 -0.00002 0.03998 0.01272 0.05270 0.87630 D82 -2.33066 -0.00002 0.04215 0.01660 0.05874 -2.27192 D83 -1.17839 -0.00001 0.03999 0.01448 0.05447 -1.12391 D84 1.95054 -0.00001 0.04216 0.01836 0.06052 2.01106 D85 -1.17735 -0.00005 -0.09083 -0.03747 -0.12614 -1.30348 D86 0.08615 -0.00013 -0.08618 -0.03736 -0.12222 -0.03608 D87 1.55079 0.00003 -0.02655 -0.00643 -0.02919 1.52160 D88 2.81428 -0.00006 -0.02189 -0.00633 -0.02527 2.78901 D89 1.17941 -0.00002 0.08675 0.03526 0.12045 1.29986 D90 -0.08390 0.00006 0.08155 0.03462 0.11450 0.03060 D91 -1.54928 -0.00015 0.02197 0.00354 0.02265 -1.52662 D92 -2.81258 -0.00007 0.01677 0.00290 0.01670 -2.79588 D93 3.12001 0.00003 -0.00393 0.01093 0.00700 3.12701 D94 -0.00961 0.00003 -0.00599 0.00727 0.00128 -0.00832 D95 -1.18192 -0.00006 -0.08623 -0.03503 -0.11947 -1.30139 D96 0.08010 -0.00011 -0.07801 -0.03580 -0.11230 -0.03220 D97 1.56159 0.00000 -0.01684 -0.00456 -0.01854 1.54305 D98 2.82361 -0.00004 -0.00862 -0.00533 -0.01137 2.81223 D99 1.19830 0.00001 0.09386 0.03684 0.12913 1.32743 D100 -0.05805 0.00009 0.09042 0.03548 0.12480 0.06675 D101 -1.54403 -0.00002 0.02449 0.00692 0.02854 -1.51549 D102 -2.80038 0.00006 0.02105 0.00556 0.02421 -2.77617 D103 -1.82150 -0.00001 -0.03383 -0.00771 -0.04212 -1.86361 D104 0.74633 0.00008 -0.06797 -0.01927 -0.08759 0.65874 D105 0.33031 -0.00001 0.03810 0.01263 0.05268 0.38298 D106 2.89813 0.00009 0.00395 0.00107 0.00721 2.90533 D107 1.79872 -0.00001 0.03762 0.01056 0.04819 1.84691 D108 -0.78060 -0.00021 0.06455 0.01560 0.07978 -0.70082 D109 -0.34246 0.00002 -0.03597 -0.01054 -0.04868 -0.39114 D110 -2.92178 -0.00017 -0.00904 -0.00550 -0.01709 -2.93888 D111 -1.78367 0.00001 -0.04205 -0.01187 -0.05319 -1.83686 D112 1.03484 0.00015 -0.02410 -0.00238 -0.02670 1.00814 D113 0.11456 -0.00003 -0.01295 -0.00705 -0.01682 0.09774 D114 2.93307 0.00010 0.00500 0.00244 0.00967 2.94274 D115 1.81354 0.00003 0.03411 0.01005 0.04140 1.85495 D116 -0.94655 -0.00012 0.04042 0.00243 0.04091 -0.90564 D117 -0.12444 0.00003 0.00493 0.00431 0.00584 -0.11861 D118 -2.88453 -0.00013 0.01124 -0.00331 0.00534 -2.87919 D119 -1.80346 0.00004 -0.03830 -0.00913 -0.04399 -1.84744 D120 0.95102 0.00012 -0.03673 -0.00353 -0.03773 0.91329 D121 0.13635 0.00000 -0.01016 -0.00604 -0.01328 0.12306 D122 2.89082 0.00008 -0.00859 -0.00044 -0.00703 2.88379 D123 1.79578 -0.00006 0.04582 0.01190 0.05622 1.85199 D124 -1.01494 -0.00011 0.02989 0.00251 0.03227 -0.98267 D125 -0.11880 -0.00001 0.01755 0.00864 0.02271 -0.09609 D126 -2.92952 -0.00006 0.00162 -0.00075 -0.00124 -2.93076 D127 -0.42022 -0.00002 0.01745 0.00441 0.01753 -0.40269 D128 2.26043 0.00008 -0.00645 -0.00140 -0.01257 2.24787 D129 -2.25541 0.00012 0.02203 0.00400 0.02401 -2.23140 D130 0.42524 0.00022 -0.00187 -0.00180 -0.00609 0.41916 D131 0.31276 -0.00021 -0.01337 -0.00511 -0.01849 0.29426 D132 1.78262 -0.00007 0.00570 -0.00077 0.00574 1.78837 D133 0.43261 0.00005 -0.02240 -0.00762 -0.02580 0.40682 D134 -2.25374 0.00002 0.00683 0.00345 0.01499 -2.23874 D135 2.25341 0.00004 -0.02986 -0.00706 -0.03528 2.21814 D136 -0.43294 0.00002 -0.00062 0.00401 0.00551 -0.42742 D137 -0.27945 0.00004 0.02357 -0.00217 0.02175 -0.25770 D138 -1.77445 0.00002 -0.00022 -0.00682 -0.00786 -1.78232 D139 -0.99366 -0.00012 0.02829 0.00872 0.03656 -0.95710 D140 1.65769 -0.00008 -0.00288 -0.00199 -0.00471 1.65297 D141 1.01977 0.00017 -0.01911 -0.00331 -0.02177 0.99801 D142 -1.64984 0.00010 0.00462 0.00223 0.00654 -1.64330 D143 -0.54209 -0.00013 0.00292 -0.00271 -0.00415 -0.54624 D144 2.29129 -0.00006 -0.00227 0.00167 -0.00572 2.28557 D145 -2.37695 -0.00004 0.00603 -0.00436 -0.00027 -2.37723 D146 0.45643 0.00003 0.00084 0.00002 -0.00184 0.45459 D147 0.25964 0.00002 -0.01175 -0.00828 -0.02061 0.23903 D148 1.73959 0.00003 0.00462 -0.00565 0.00063 1.74022 D149 0.55827 0.00010 0.01076 0.00659 0.02187 0.58014 D150 -2.32153 0.00000 -0.00309 -0.00115 0.00066 -2.32087 D151 2.40575 -0.00003 0.00838 0.00741 0.01855 2.42429 D152 -0.47406 -0.00014 -0.00546 -0.00033 -0.00266 -0.47672 D153 -0.27280 0.00021 0.01301 0.00665 0.01948 -0.25332 D154 -1.73292 0.00000 0.00093 0.00253 0.00188 -1.73104 D155 -0.55213 -0.00008 -0.01282 -0.00855 -0.02602 -0.57814 D156 2.32631 -0.00006 0.00173 -0.00048 -0.00469 2.32161 D157 -2.39731 -0.00005 -0.00572 -0.00886 -0.01717 -2.41448 D158 0.48113 -0.00004 0.00884 -0.00079 0.00416 0.48528 D159 0.25624 -0.00005 -0.02420 -0.00051 -0.02482 0.23142 D160 1.72499 -0.00002 -0.00658 0.00385 -0.00050 1.72448 D161 0.52656 0.00010 0.00152 0.00435 0.01089 0.53745 D162 -2.29859 0.00010 -0.00003 0.00111 0.00667 -2.29192 D163 2.36808 0.00002 -0.00106 0.00481 0.00579 2.37388 D164 -0.45707 0.00002 -0.00262 0.00157 0.00158 -0.45549 D165 -0.27332 0.00000 0.00966 0.00929 0.01962 -0.25370 D166 -1.73846 -0.00004 -0.00363 0.00455 -0.00074 -1.73920 D167 -1.20735 -0.00018 -0.01270 -0.00804 -0.02011 -1.22747 D168 1.68690 -0.00019 0.00363 -0.00118 0.00160 1.68851 D169 1.15398 0.00020 -0.00500 0.00746 0.00195 1.15593 D170 -1.68993 0.00010 -0.00182 0.00119 -0.00004 -1.68997 D171 -1.14747 -0.00018 0.00078 -0.00779 -0.00695 -1.15443 D172 1.69415 -0.00014 0.00319 -0.00341 -0.00097 1.69319 D173 1.18254 0.00013 0.00757 0.00715 0.01486 1.19740 D174 -1.70038 0.00012 -0.00460 -0.00005 -0.00329 -1.70367 Item Value Threshold Converged? Maximum Force 0.000754 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.669998 0.001800 NO RMS Displacement 0.059115 0.001200 NO Predicted change in Energy=-1.699855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.312262 -0.297268 -1.790932 2 16 0 -4.593047 -0.627913 -4.388854 3 52 0 -3.442833 0.072246 3.441073 4 6 0 -4.580137 1.100724 -5.176407 5 48 0 -0.798245 -0.030849 2.355485 6 6 0 -3.430271 1.225778 -6.185947 7 48 0 -4.833445 2.573323 3.535709 8 6 0 -3.471948 2.545822 -6.928537 9 48 0 -4.895885 -2.359143 3.875243 10 8 0 -2.344108 2.705086 -7.721369 11 52 0 -2.219743 -0.329549 -2.123134 12 8 0 -4.368549 3.399744 -6.877690 13 52 0 -6.473549 2.356760 -1.246811 14 52 0 -6.544363 -2.798551 -0.857905 15 1 0 -5.553674 1.218582 -5.664193 16 52 0 0.640731 2.234194 1.293350 17 1 0 -4.509697 1.861838 -4.394909 18 52 0 0.584118 -2.442182 1.579597 19 1 0 -2.457015 1.134581 -5.688130 20 48 0 -0.976700 -2.633091 -0.928143 21 1 0 -3.468751 0.418189 -6.930124 22 48 0 -0.915700 2.068258 -1.206970 23 1 0 -2.377115 3.557240 -8.214569 24 52 0 -7.668346 2.868514 3.879551 25 52 0 -3.821647 5.049169 2.470971 26 52 0 -3.936594 -4.975657 3.167869 27 52 0 -7.729989 -2.523628 4.294529 28 48 0 -4.393072 4.063559 -0.253026 29 48 0 -8.122873 2.001130 1.073414 30 48 0 -8.169088 -2.076329 1.389515 31 48 0 -4.471636 -4.400150 0.309635 32 48 0 -1.294266 4.365181 1.307482 33 48 0 -1.394393 -4.501489 1.932660 34 52 0 -1.894534 4.726163 -1.594407 35 52 0 -1.983769 -5.307173 -0.883301 36 48 0 -8.657362 0.177409 3.986231 37 52 0 -10.171240 0.000480 1.431042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.715842 0.000000 3 Te 5.568229 7.944871 0.000000 4 C 3.735215 1.899629 8.752839 0.000000 5 Cd 6.135153 7.761644 2.860590 8.503679 0.000000 6 C 5.017740 2.831565 9.695891 1.535253 9.025670 7 Cd 6.069816 8.550112 2.863241 8.839326 4.945451 8 C 6.153447 4.216569 10.660594 2.527124 9.999050 9 Cd 6.044025 8.448915 2.865573 9.695501 4.951895 10 O 7.279708 5.222286 11.521249 3.748418 10.555474 11 Te 3.110478 3.294705 5.711198 4.115777 4.708280 12 O 6.358742 4.739908 10.881455 2.867861 10.477001 13 Te 2.947629 4.724086 6.031625 4.539202 7.133462 14 Te 2.940243 4.581146 6.028447 6.141008 7.141703 15 H 4.166321 2.441073 9.416772 1.095262 9.406934 16 Te 7.166535 8.238418 5.095315 8.390469 2.886036 17 H 3.476571 2.491154 8.108234 1.093159 7.932525 18 Te 7.122389 8.106604 5.099390 9.212237 2.885733 19 H 5.038927 3.058944 9.243525 2.184183 8.295149 20 Cd 4.999758 5.392145 5.700062 6.706257 4.193533 21 H 5.506515 2.969246 10.376997 2.185533 9.672423 22 Cd 5.026577 5.560271 5.654624 5.488229 4.136560 23 H 8.045834 6.087854 12.212082 4.485333 11.273565 24 Te 6.908522 9.489415 5.085895 9.729979 7.611003 25 Te 6.997866 8.937646 5.084718 8.639903 5.912772 26 Te 6.954818 8.742875 5.079346 10.342315 5.912725 27 Te 6.916279 9.425247 5.083960 10.618669 7.617277 28 Cd 4.714539 6.257394 5.520861 5.749180 6.040802 29 Cd 4.624570 7.014836 5.588307 7.240302 7.708620 30 Cd 4.630525 6.948060 5.582360 8.129303 7.710150 31 Cd 4.685368 6.026633 5.555777 7.769687 6.063835 32 Cd 6.890783 8.262034 5.253365 7.968341 4.546364 33 Cd 6.847650 8.074498 5.233590 9.595446 4.529988 34 Te 6.079009 6.614911 7.029384 5.760816 6.279543 35 Te 6.082912 6.402555 7.054589 8.138368 6.303554 36 Cd 6.692579 9.343942 5.244003 10.071257 8.029223 37 Te 5.837759 8.085932 7.022594 8.725213 9.418524 6 7 8 9 10 6 C 0.000000 7 Cd 9.914402 0.000000 8 C 1.515155 10.552483 0.000000 9 Cd 10.780873 4.944533 11.950228 0.000000 10 O 2.392828 11.529787 1.387793 12.908888 0.000000 11 Te 4.515625 6.876090 5.738264 6.874701 6.369043 12 O 2.466780 10.456480 1.239218 12.209358 2.300588 13 Te 5.910644 5.060568 6.428636 7.138921 7.687230 14 Te 7.367552 7.147596 8.651857 5.031228 9.748810 15 H 2.186577 9.326964 2.773755 10.209487 4.091819 16 Te 8.574954 5.925352 9.198405 7.643235 9.507690 17 H 2.185761 7.969048 2.822062 9.293074 4.057854 18 Te 9.480133 7.637517 10.663967 5.941996 11.026189 19 H 1.096980 9.633100 2.135486 10.469589 2.571632 20 Cd 6.968169 7.868114 8.309762 6.205447 8.747220 21 H 1.098854 10.772217 2.127636 11.247499 2.668480 22 Cd 5.641192 6.172262 6.284808 7.827684 6.699500 23 H 3.264991 12.044530 1.968630 13.693478 0.985141 24 Te 11.044189 2.870893 11.598649 5.917343 12.765405 25 Te 9.471732 2.878752 9.733437 7.616367 10.562275 26 Te 11.234234 7.610962 12.598649 2.875198 13.420332 27 Te 11.932560 5.911403 13.030252 2.869669 14.167886 28 Cd 6.646769 4.095027 6.907565 7.651570 7.862561 29 Cd 8.678710 4.148571 9.271409 6.105381 10.546938 30 Cd 9.526171 6.111623 10.612135 4.119791 11.823728 31 Cd 8.656101 7.692060 10.081520 4.130286 10.931961 32 Cd 8.400586 4.549895 8.711165 8.048701 9.240035 33 Cd 10.141901 8.028064 11.510936 4.541334 12.084575 34 Te 5.974397 6.292059 5.974535 9.440696 6.467344 35 Te 8.537557 9.473676 10.021432 6.309916 10.539702 36 Cd 11.484544 4.534944 12.313816 4.538185 13.539359 37 Te 10.245025 6.288179 11.010988 6.274655 12.342832 11 12 13 14 15 11 Te 0.000000 12 O 6.413329 0.000000 13 Te 5.106765 6.101281 0.000000 14 Te 5.138007 8.910154 5.170444 0.000000 15 H 5.104008 2.763072 4.653480 6.341863 0.000000 16 Te 5.140763 9.654909 7.555158 9.032275 9.370673 17 H 3.899618 2.923915 3.743284 6.194311 1.764865 18 Te 5.102457 11.409764 8.990500 7.542126 10.175764 19 H 3.861240 3.193740 6.111594 7.450303 3.097891 20 Cd 2.877406 9.126711 7.430714 5.570564 7.629826 21 H 5.022577 3.114813 6.714678 7.528522 2.567122 22 Cd 2.879125 6.771417 5.565474 7.449129 6.488419 23 H 7.227550 2.403718 8.171387 10.577454 4.697262 24 Te 8.714763 11.264506 5.288575 7.471442 9.913483 25 Te 7.252758 9.508794 5.301278 8.948816 9.157194 26 Te 7.247662 13.086144 8.926918 5.267552 10.908201 27 Te 8.738604 13.084498 7.490213 5.294230 10.858942 28 Cd 5.245956 6.657884 2.868651 7.216820 6.222670 29 Cd 7.106119 8.903433 2.868831 5.409125 7.253172 30 Cd 7.126335 10.619706 5.429305 2.865700 8.212894 31 Cd 5.249684 10.606913 7.217064 2.867833 8.272096 32 Cd 5.887794 8.796609 6.114176 9.141744 8.754878 33 Cd 5.876713 12.202350 9.107274 6.099954 10.379355 34 Te 5.093676 5.982743 5.167424 8.876073 6.500430 35 Te 5.135135 10.836525 8.889664 5.205079 8.842321 36 Cd 8.889560 12.116193 6.074812 6.065209 10.190564 37 Te 8.715927 10.689305 5.137691 5.121336 8.552663 16 17 18 19 20 16 Te 0.000000 17 H 7.682567 0.000000 18 Te 4.685471 8.953561 0.000000 19 H 7.716621 2.532751 8.652259 0.000000 20 Cd 5.589416 6.686174 2.959959 6.248533 0.000000 21 H 9.370765 3.097581 9.850016 1.754815 7.179443 22 Cd 2.949849 4.808573 5.509853 4.829928 4.710005 23 H 10.062722 4.691705 11.861183 3.501222 9.662990 24 Te 8.725340 8.913874 10.079506 11.032000 9.907558 25 Te 5.405894 7.600842 8.736455 9.151893 8.869319 26 Te 8.743436 10.211532 5.420142 10.860611 5.570090 27 Te 10.085282 10.252264 8.746535 11.867613 8.537869 28 Cd 5.574677 4.692161 8.393783 6.470517 7.548013 29 Cd 8.769461 6.555685 9.788306 8.864048 8.749288 30 Cd 9.808301 7.896826 8.762910 9.645247 7.577069 31 Cd 8.433179 7.832412 5.568401 8.406256 4.107209 32 Cd 2.878458 7.008779 7.067005 7.792776 7.353549 33 Cd 7.065400 9.499220 2.877482 9.537867 3.442321 34 Te 4.580023 4.783957 8.222115 5.474890 7.446136 35 Te 8.276353 8.372958 4.568160 8.050251 2.857781 36 Cd 9.896288 9.501786 9.902480 11.530557 9.541622 37 Te 11.041157 8.334232 11.030249 10.558317 9.850939 21 22 23 24 25 21 H 0.000000 22 Cd 6.480377 0.000000 23 H 3.563020 7.311584 0.000000 24 Te 11.852837 8.491838 13.218896 0.000000 25 Te 10.485757 5.554962 10.885462 4.640737 0.000000 26 Te 11.457831 8.825064 14.310912 8.715702 10.049677 27 Te 12.361443 9.888703 14.903280 5.408438 8.714801 28 Cd 7.663337 4.121086 8.228403 5.406824 2.952645 29 Cd 9.392719 7.559629 11.031856 2.972096 5.453829 30 Cd 9.875839 8.748198 12.550797 5.559001 8.416799 31 Cd 8.754215 7.535587 11.847748 8.706132 9.715116 32 Cd 9.389637 3.426607 9.617422 7.034518 2.865170 33 Cd 10.346745 7.297123 12.995196 9.872679 9.868961 34 Te 7.036098 2.858790 6.739868 8.170188 4.510587 35 Te 8.458665 7.459392 11.509998 11.038162 11.040052 36 Cd 12.089105 9.511991 14.132384 2.869073 7.029523 37 Te 10.724128 9.843771 12.901036 4.526068 8.178511 26 27 28 29 30 26 Te 0.000000 27 Te 4.655282 0.000000 28 Cd 9.675656 8.672157 0.000000 29 Cd 8.401621 5.568068 4.463684 0.000000 30 Cd 5.429792 2.971866 7.392866 4.089955 0.000000 31 Cd 2.964284 5.478831 8.482755 7.408865 4.498604 32 Cd 9.884037 9.889220 3.482637 7.230035 9.421410 33 Cd 2.865896 7.044866 9.334310 9.396531 7.216155 34 Te 10.998845 11.013245 2.912222 7.303101 9.723565 35 Te 4.509479 8.220529 9.696010 9.743133 7.339088 36 Cd 7.036296 2.872398 7.159444 3.477951 3.472849 37 Te 8.163903 4.531047 7.261675 2.885534 2.885043 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.376695 0.000000 33 Cd 3.480503 8.889247 0.000000 34 Te 9.672457 2.985228 9.891405 0.000000 35 Te 2.904353 9.941297 2.987663 10.058900 0.000000 36 Cd 7.210528 8.884161 8.880313 9.877780 9.916140 37 Te 7.287563 9.892752 9.876860 9.999464 10.028062 36 37 36 Cd 0.000000 37 Te 2.975251 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.231730 -0.104378 2.904313 2 16 0 1.613512 0.985262 4.972926 3 52 0 -0.559477 0.008081 -2.606270 4 6 0 3.033624 -0.211640 5.372047 5 48 0 1.576782 1.906268 -2.733793 6 6 0 4.298769 0.563611 5.766253 7 48 0 0.041189 -2.790549 -2.535434 8 6 0 5.410044 -0.361726 6.218486 9 48 0 -3.208615 0.891947 -1.964116 10 8 0 6.588938 0.341367 6.423030 11 52 0 2.382198 1.908607 1.905087 12 8 0 5.330565 -1.584463 6.403573 13 52 0 0.884754 -2.942949 2.452002 14 52 0 -2.530128 0.897382 3.021150 15 1 0 2.677879 -0.839717 6.195796 16 52 0 4.383026 1.234054 -2.782035 17 1 0 3.216907 -0.865601 4.515461 18 52 0 1.318956 4.732275 -2.209703 19 1 0 4.666580 1.169633 4.929105 20 48 0 1.253694 4.272114 0.713541 21 1 0 4.091557 1.267608 6.584135 22 48 0 4.332963 0.756444 0.128461 23 1 0 7.308254 -0.257757 6.729847 24 52 0 -1.782080 -4.844798 -1.700104 25 52 0 2.699343 -3.891419 -2.437908 26 52 0 -3.900700 3.599429 -1.287861 27 52 0 -5.349215 -0.821474 -1.117347 28 48 0 2.882208 -3.091386 0.398396 29 48 0 -1.413874 -4.049685 1.139891 30 48 0 -4.112016 -1.007396 1.578347 31 48 0 -2.666883 3.248358 1.384483 32 48 0 4.431459 -1.610915 -2.346926 33 48 0 -1.408855 5.014185 -1.338223 34 52 0 5.508029 -1.832342 0.428602 35 52 0 -1.086540 5.679026 1.556640 36 48 0 -4.147600 -3.422734 -0.916760 37 52 0 -4.153026 -3.857107 2.026607 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109891 0.0106549 0.0080822 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3382.5156570226 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13212 LenP2D= 32928. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44457466 A.U. after 15 cycles Convg = 0.7053D-08 -V/T = 2.2142 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13212 LenP2D= 32928. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000610509 0.000215020 0.003537771 2 16 -0.000238719 -0.000312402 -0.000705670 3 52 0.001109325 0.000236533 0.002430016 4 6 0.000529750 0.001283247 -0.000859595 5 48 -0.000091191 -0.000283056 -0.001182005 6 6 -0.000119566 -0.000699265 0.000552031 7 48 -0.000537208 0.000063126 -0.000822451 8 6 0.000209825 -0.000125755 0.000451011 9 48 -0.000436467 -0.000216457 -0.000708686 10 8 0.000274992 0.000453606 -0.000642203 11 52 0.001079061 0.000194335 -0.000107764 12 8 -0.000352782 0.000192116 -0.000182488 13 52 -0.000162096 0.000499846 -0.000607730 14 52 -0.000124721 -0.000682442 -0.000675529 15 1 0.000151223 -0.000310851 -0.000012315 16 52 0.000309012 -0.000274111 -0.000500252 17 1 0.000066201 -0.000594583 0.000073928 18 52 0.000054782 0.000311944 -0.000410331 19 1 -0.000183097 -0.000004910 -0.000348805 20 48 0.000140969 0.000311633 0.000456786 21 1 -0.000181261 0.000234162 0.000474185 22 48 0.000075377 -0.000378411 0.000340805 23 1 0.000025637 -0.000144736 0.000174198 24 52 0.000227396 0.000575946 -0.000477802 25 52 -0.000577862 -0.000062407 0.000434868 26 52 -0.000224925 0.000168639 0.000127204 27 52 -0.000005768 -0.000338847 -0.000529086 28 48 0.000438153 -0.000115563 -0.000844417 29 48 0.000134089 -0.000177888 0.000679684 30 48 0.000329925 -0.000086684 0.000650799 31 48 -0.000022042 0.000132092 -0.000081202 32 48 0.000036680 0.000493584 0.000474220 33 48 0.000039573 -0.000543290 0.000455702 34 52 -0.000204929 0.000566161 -0.000663086 35 52 -0.000218411 -0.000468149 -0.000716194 36 48 -0.000282161 -0.000233078 0.000263323 37 52 -0.000658256 0.000120896 -0.000498921 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537771 RMS 0.000605963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001030324 RMS 0.000279857 Search for a local minimum. Step number 36 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 35 36 DE= -5.69D-04 DEPred=-1.70D-04 R= 3.35D+00 SS= 1.41D+00 RLast= 1.47D+00 DXNew= 4.0092D+00 4.4119D+00 Trust test= 3.35D+00 RLast= 1.47D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- -0.00969 0.00016 0.00160 0.00246 0.00435 Eigenvalues --- 0.00768 0.00883 0.00974 0.01194 0.01307 Eigenvalues --- 0.01359 0.01610 0.01689 0.01819 0.01894 Eigenvalues --- 0.02014 0.02123 0.02434 0.02440 0.02563 Eigenvalues --- 0.02796 0.03390 0.03606 0.03743 0.03840 Eigenvalues --- 0.04091 0.04614 0.04711 0.04798 0.05009 Eigenvalues --- 0.05156 0.05247 0.05561 0.05838 0.05915 Eigenvalues --- 0.06143 0.06308 0.06519 0.06572 0.06625 Eigenvalues --- 0.06691 0.06768 0.06985 0.06999 0.07079 Eigenvalues --- 0.07188 0.07276 0.07424 0.07452 0.07554 Eigenvalues --- 0.07633 0.07668 0.07715 0.07732 0.07777 Eigenvalues --- 0.07962 0.08129 0.08191 0.08299 0.08400 Eigenvalues --- 0.08424 0.08649 0.08826 0.08885 0.09285 Eigenvalues --- 0.09389 0.09509 0.09788 0.09856 0.10275 Eigenvalues --- 0.10363 0.11157 0.11296 0.11612 0.12267 Eigenvalues --- 0.12418 0.12552 0.13133 0.13909 0.14051 Eigenvalues --- 0.14173 0.15523 0.15946 0.16213 0.16357 Eigenvalues --- 0.16716 0.17299 0.18457 0.19272 0.20350 Eigenvalues --- 0.22095 0.22460 0.22704 0.24359 0.25600 Eigenvalues --- 0.26397 0.28481 0.29963 0.36389 0.37226 Eigenvalues --- 0.37283 0.37497 0.47294 0.54560 0.82794 Use linear search instead of GDIIS. RFO step: Lambda=-1.07056569D-02 EMin=-9.69402003D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.95D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.95D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06146230 RMS(Int)= 0.00142021 Iteration 2 RMS(Cart)= 0.00243079 RMS(Int)= 0.00068380 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00068380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.13220 0.00103 0.00000 0.08972 0.08972 5.22192 R2 10.52243 -0.00029 0.00000 -0.08579 -0.08458 10.43785 R3 5.87795 0.00084 0.00000 -0.01812 -0.01788 5.86007 R4 5.57021 -0.00001 0.00000 0.03466 0.03500 5.60521 R5 5.55625 0.00014 0.00000 0.02997 0.03028 5.58653 R6 3.58978 0.00040 0.00000 0.00494 0.00494 3.59472 R7 5.40573 0.00053 0.00000 0.05583 0.05680 5.46253 R8 5.41074 0.00046 0.00000 0.04024 0.04106 5.45180 R9 5.41515 0.00052 0.00000 0.03492 0.03588 5.45103 R10 2.90121 -0.00057 0.00000 -0.00755 -0.00755 2.89366 R11 2.06975 -0.00016 0.00000 0.00101 0.00101 2.07075 R12 2.06577 -0.00036 0.00000 -0.00014 -0.00014 2.06563 R13 5.45382 0.00037 0.00000 0.02906 0.02919 5.48301 R14 5.45325 0.00014 0.00000 0.02216 0.02220 5.47544 R15 2.86323 0.00042 0.00000 0.00721 0.00721 2.87044 R16 2.07299 -0.00032 0.00000 -0.00138 -0.00138 2.07161 R17 2.07653 -0.00049 0.00000 -0.00131 -0.00131 2.07523 R18 5.42520 0.00002 0.00000 0.00992 0.00988 5.43508 R19 5.44005 -0.00001 0.00000 0.01278 0.01267 5.45272 R20 2.62255 0.00055 0.00000 0.00558 0.00558 2.62812 R21 2.34178 0.00038 0.00000 0.00310 0.00310 2.34488 R22 5.43334 0.00005 0.00000 0.01823 0.01824 5.45158 R23 5.42289 0.00017 0.00000 0.02009 0.02019 5.44308 R24 1.86165 -0.00021 0.00000 0.00067 0.00067 1.86231 R25 5.43751 -0.00010 0.00000 -0.01405 -0.01421 5.42330 R26 5.44076 -0.00019 0.00000 0.00184 0.00169 5.44245 R27 5.42096 -0.00007 0.00000 -0.02364 -0.02379 5.39717 R28 5.42130 0.00020 0.00000 -0.01062 -0.01076 5.41055 R29 5.41539 0.00000 0.00000 0.00942 0.00933 5.42471 R30 5.41942 -0.00022 0.00000 -0.02701 -0.02722 5.39220 R31 5.57441 -0.00021 0.00000 0.00085 0.00066 5.57507 R32 5.43950 0.00060 0.00000 0.03394 0.03334 5.47284 R33 5.59351 -0.00027 0.00000 0.00285 0.00260 5.59611 R34 5.43765 0.00052 0.00000 0.01507 0.01452 5.45218 R35 5.40042 0.00037 0.00000 0.01015 0.01008 5.41051 R36 5.40233 0.00050 0.00000 0.00994 0.00994 5.41227 R37 5.61645 -0.00034 0.00000 0.00762 0.00743 5.62388 R38 5.42176 0.00055 0.00000 0.00430 0.00379 5.42555 R39 5.57969 0.00053 0.00000 0.03579 0.03558 5.61527 R40 5.41439 0.00027 0.00000 0.00388 0.00331 5.41769 R41 5.60168 0.00023 0.00000 0.02412 0.02390 5.62559 R42 5.41576 0.00015 0.00000 -0.00417 -0.00465 5.41111 R43 5.61601 -0.00037 0.00000 -0.00674 -0.00682 5.60919 R44 5.42805 0.00029 0.00000 0.00022 -0.00025 5.42779 R45 5.50330 -0.00005 0.00000 -0.00196 -0.00212 5.50119 R46 5.45287 0.00022 0.00000 0.01171 0.01154 5.46441 R47 5.45194 0.00038 0.00000 -0.00001 -0.00020 5.45174 R48 5.48843 0.00005 0.00000 -0.01044 -0.01069 5.47774 A1 2.52870 -0.00003 0.00000 0.00804 0.00835 2.53705 A2 1.19532 -0.00012 0.00000 -0.02006 -0.01965 1.17566 A3 1.97201 -0.00038 0.00000 -0.03537 -0.03587 1.93613 A4 1.88699 -0.00033 0.00000 -0.03823 -0.03818 1.84881 A5 1.33589 0.00010 0.00000 0.02910 0.02910 1.36499 A6 1.46969 0.00037 0.00000 0.04580 0.04572 1.51541 A7 1.46960 0.00032 0.00000 0.03093 0.03059 1.50019 A8 2.00508 -0.00007 0.00000 0.01580 0.01380 2.01888 A9 2.02828 0.00007 0.00000 0.01598 0.01434 2.04261 A10 2.14397 0.00040 0.00000 0.01961 0.01708 2.16105 A11 1.86251 0.00043 0.00000 0.05013 0.05013 1.91264 A12 1.52218 -0.00022 0.00000 -0.05178 -0.05190 1.47029 A13 1.49669 -0.00039 0.00000 -0.05025 -0.05047 1.44623 A14 1.48651 -0.00030 0.00000 -0.05038 -0.05042 1.43609 A15 2.08636 0.00004 0.00000 -0.01287 -0.01727 2.06909 A16 2.08944 -0.00001 0.00000 -0.00817 -0.01264 2.07680 A17 2.08275 -0.00024 0.00000 -0.01510 -0.01930 2.06345 A18 1.93032 0.00026 0.00000 0.00244 0.00243 1.93276 A19 1.85097 -0.00016 0.00000 0.00384 0.00383 1.85480 A20 1.91520 -0.00039 0.00000 -0.01779 -0.01778 1.89742 A21 1.94348 -0.00011 0.00000 0.00133 0.00131 1.94478 A22 1.94456 0.00022 0.00000 0.00528 0.00526 1.94982 A23 1.87627 0.00016 0.00000 0.00450 0.00448 1.88074 A24 2.18014 -0.00005 0.00000 0.00271 0.00166 2.18180 A25 2.18342 -0.00004 0.00000 -0.00122 -0.00232 2.18110 A26 1.89443 0.00014 0.00000 0.01857 0.01677 1.91119 A27 1.95266 -0.00022 0.00000 -0.00007 -0.00010 1.95255 A28 1.93833 0.00028 0.00000 0.00799 0.00799 1.94633 A29 1.93824 -0.00021 0.00000 -0.01236 -0.01237 1.92587 A30 1.89573 -0.00002 0.00000 0.00259 0.00256 1.89830 A31 1.88327 0.00022 0.00000 -0.00195 -0.00200 1.88128 A32 1.85178 -0.00004 0.00000 0.00400 0.00403 1.85581 A33 2.18140 0.00023 0.00000 0.00788 0.00750 2.18890 A34 2.17527 0.00005 0.00000 0.00962 0.00902 2.18429 A35 1.87856 -0.00022 0.00000 0.00517 0.00351 1.88207 A36 1.93652 0.00055 0.00000 0.01075 0.01070 1.94722 A37 2.21447 -0.00022 0.00000 -0.00733 -0.00738 2.20709 A38 2.13218 -0.00033 0.00000 -0.00353 -0.00358 2.12860 A39 2.17206 0.00004 0.00000 0.00501 0.00373 2.17579 A40 2.17920 0.00017 0.00000 0.00930 0.00830 2.18750 A41 1.88946 -0.00017 0.00000 0.01215 0.01032 1.89978 A42 1.93697 -0.00004 0.00000 0.00081 0.00081 1.93778 A43 1.97519 -0.00024 0.00000 -0.02033 -0.01986 1.95533 A44 1.99072 -0.00008 0.00000 -0.01113 -0.01067 1.98005 A45 1.91655 0.00049 0.00000 0.04415 0.04385 1.96040 A46 1.89014 -0.00013 0.00000 -0.02270 -0.02155 1.86859 A47 1.83815 -0.00040 0.00000 -0.03373 -0.03277 1.80538 A48 1.78291 0.00053 0.00000 0.04293 0.04239 1.82530 A49 1.84632 -0.00028 0.00000 -0.02003 -0.01917 1.82715 A50 1.87698 -0.00008 0.00000 -0.01386 -0.01280 1.86418 A51 1.80414 0.00026 0.00000 0.05352 0.05308 1.85722 A52 1.57551 0.00016 0.00000 -0.00743 -0.00738 1.56814 A53 1.81733 -0.00007 0.00000 0.00472 0.00426 1.82159 A54 1.25678 0.00000 0.00000 0.00917 0.00901 1.26578 A55 1.59989 0.00002 0.00000 -0.01337 -0.01347 1.58642 A56 1.80868 0.00005 0.00000 0.00668 0.00619 1.81487 A57 1.26109 0.00009 0.00000 0.01387 0.01365 1.27474 A58 2.12706 -0.00021 0.00000 -0.02529 -0.02548 2.10158 A59 2.21853 -0.00008 0.00000 0.01312 0.01342 2.23195 A60 1.80583 0.00038 0.00000 0.01229 0.01229 1.81813 A61 2.15981 -0.00037 0.00000 -0.03145 -0.03170 2.12812 A62 2.18474 0.00000 0.00000 0.00927 0.00926 2.19401 A63 1.81649 0.00045 0.00000 0.01113 0.01121 1.82770 A64 1.57872 0.00011 0.00000 0.00145 0.00144 1.58016 A65 1.82183 -0.00009 0.00000 0.00668 0.00618 1.82800 A66 1.27516 -0.00001 0.00000 0.01546 0.01529 1.29044 A67 1.55691 0.00042 0.00000 0.00627 0.00631 1.56322 A68 1.82856 -0.00005 0.00000 0.00785 0.00743 1.83599 A69 1.28324 -0.00016 0.00000 0.01193 0.01195 1.29519 A70 1.57112 0.00015 0.00000 -0.00352 -0.00349 1.56763 A71 1.82496 0.00002 0.00000 0.00659 0.00617 1.83112 A72 1.27908 -0.00002 0.00000 0.01021 0.01027 1.28935 A73 1.56527 0.00014 0.00000 -0.00296 -0.00277 1.56249 A74 1.82273 -0.00005 0.00000 0.00297 0.00255 1.82527 A75 1.27223 -0.00006 0.00000 0.00570 0.00567 1.27790 A76 2.28971 -0.00077 0.00000 -0.03396 -0.03391 2.25580 A77 2.21184 0.00020 0.00000 0.01968 0.01934 2.23118 A78 1.75478 0.00058 0.00000 0.00678 0.00655 1.76133 A79 2.26466 -0.00023 0.00000 -0.02650 -0.02639 2.23826 A80 2.20719 -0.00007 0.00000 0.02307 0.02300 2.23019 A81 1.76592 0.00034 0.00000 0.00046 0.00045 1.76637 A82 2.27170 -0.00017 0.00000 -0.03740 -0.03749 2.23420 A83 2.19711 -0.00021 0.00000 0.01428 0.01416 2.21127 A84 1.76890 0.00041 0.00000 0.01512 0.01501 1.78391 A85 2.25419 -0.00027 0.00000 -0.03657 -0.03668 2.21751 A86 2.24759 -0.00019 0.00000 0.01023 0.01012 2.25771 A87 1.75260 0.00046 0.00000 0.01901 0.01878 1.77137 A88 2.45232 0.00018 0.00000 -0.00382 -0.00474 2.44758 A89 2.46741 0.00002 0.00000 0.00010 -0.00081 2.46660 A90 1.59059 -0.00026 0.00000 0.00848 0.00790 1.59850 A91 1.58688 -0.00003 0.00000 0.00090 0.00038 1.58726 A92 2.45705 0.00005 0.00000 -0.00119 -0.00203 2.45502 A93 1.57548 -0.00003 0.00000 0.00372 0.00311 1.57859 D1 -1.73789 0.00024 0.00000 0.00658 0.00650 -1.73140 D2 -1.64255 0.00031 0.00000 0.02694 0.02712 -1.61543 D3 0.25827 0.00030 0.00000 0.04794 0.04726 0.30552 D4 2.69023 0.00017 0.00000 0.00216 0.00275 2.69298 D5 0.08488 0.00000 0.00000 0.01815 0.01827 0.10315 D6 2.17764 0.00011 0.00000 0.01603 0.01614 2.19378 D7 -2.01202 -0.00004 0.00000 0.01456 0.01468 -1.99734 D8 -0.00632 -0.00007 0.00000 0.00004 0.00015 -0.00616 D9 2.08644 0.00004 0.00000 -0.00208 -0.00198 2.08446 D10 -2.10322 -0.00011 0.00000 -0.00354 -0.00344 -2.10665 D11 -2.05414 0.00015 0.00000 0.00503 0.00500 -2.04914 D12 0.03862 0.00026 0.00000 0.00291 0.00287 0.04148 D13 2.13215 0.00011 0.00000 0.00144 0.00141 2.13355 D14 2.06605 -0.00012 0.00000 -0.00041 -0.00050 2.06555 D15 -2.12438 -0.00002 0.00000 -0.00253 -0.00263 -2.12701 D16 -0.03085 -0.00017 0.00000 -0.00400 -0.00409 -0.03494 D17 -1.96651 0.00022 0.00000 0.02587 0.02591 -1.94060 D18 2.10886 -0.00019 0.00000 -0.00836 -0.00856 2.10030 D19 1.11874 0.00017 0.00000 0.01490 0.01502 1.13376 D20 -1.08908 -0.00024 0.00000 -0.01932 -0.01946 -1.10853 D21 2.46218 0.00067 0.00000 0.07780 0.07855 2.54073 D22 0.25436 0.00027 0.00000 0.04357 0.04407 0.29844 D23 -0.21627 -0.00024 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0.02304 2.51937 D42 -1.67748 0.00004 0.00000 0.02834 0.02835 -1.64913 D43 0.34411 -0.00006 0.00000 0.02690 0.02688 0.37099 D44 1.45023 0.00012 0.00000 0.05303 0.05307 1.50329 D45 -1.42426 -0.00016 0.00000 -0.05420 -0.05419 -1.47845 D46 -0.00756 0.00070 0.00000 0.13943 0.13840 0.13083 D47 -2.88205 0.00043 0.00000 0.03220 0.03114 -2.85091 D48 2.89588 -0.00036 0.00000 -0.03442 -0.03357 2.86231 D49 0.02140 -0.00063 0.00000 -0.14165 -0.14083 -0.11943 D50 1.36156 0.00001 0.00000 0.04101 0.04128 1.40284 D51 -1.41123 -0.00016 0.00000 -0.04449 -0.04479 -1.45602 D52 2.83412 -0.00048 0.00000 -0.04619 -0.04478 2.78934 D53 0.06133 -0.00065 0.00000 -0.13170 -0.13085 -0.06952 D54 -0.07025 0.00054 0.00000 0.12603 0.12496 0.05471 D55 -2.84303 0.00037 0.00000 0.04053 0.03888 -2.80415 D56 1.40955 0.00017 0.00000 0.05561 0.05576 1.46531 D57 -1.38633 0.00006 0.00000 -0.05133 -0.05161 -1.43794 D58 -0.05669 0.00061 0.00000 0.14388 0.14324 0.08655 D59 -2.85257 0.00050 0.00000 0.03694 0.03587 -2.81670 D60 2.84725 -0.00041 0.00000 -0.02930 -0.02790 2.81935 D61 0.05137 -0.00052 0.00000 -0.13625 -0.13527 -0.08389 D62 3.04628 0.00000 0.00000 -0.02118 -0.02117 3.02512 D63 -1.11543 0.00002 0.00000 -0.01225 -0.01223 -1.12766 D64 0.94083 0.00001 0.00000 -0.01006 -0.01007 0.93075 D65 0.99284 0.00010 0.00000 -0.02835 -0.02834 0.96450 D66 3.11432 0.00013 0.00000 -0.01942 -0.01940 3.09492 D67 -1.11262 0.00012 0.00000 -0.01723 -0.01725 -1.12986 D68 -1.10177 -0.00016 0.00000 -0.03855 -0.03855 -1.14031 D69 1.01971 -0.00014 0.00000 -0.02961 -0.02961 0.99010 D70 3.07596 -0.00015 0.00000 -0.02742 -0.02745 3.04851 D71 -1.36596 -0.00024 0.00000 -0.07296 -0.07326 -1.43922 D72 -0.11808 -0.00020 0.00000 -0.06581 -0.06626 -0.18434 D73 1.54585 -0.00002 0.00000 0.01704 0.01770 1.56355 D74 2.79373 0.00002 0.00000 0.02419 0.02470 2.81843 D75 1.34840 0.00031 0.00000 0.07133 0.07130 1.41970 D76 0.08932 0.00022 0.00000 0.06065 0.06094 0.15026 D77 -1.56287 0.00010 0.00000 -0.01953 -0.02027 -1.58314 D78 -2.82196 0.00000 0.00000 -0.03022 -0.03063 -2.85258 D79 3.02213 0.00018 0.00000 -0.00720 -0.00721 3.01493 D80 -0.12608 0.00005 0.00000 -0.02561 -0.02560 -0.15168 D81 0.87630 -0.00002 0.00000 -0.01906 -0.01907 0.85723 D82 -2.27192 -0.00014 0.00000 -0.03747 -0.03747 -2.30938 D83 -1.12391 -0.00008 0.00000 -0.02405 -0.02406 -1.14797 D84 2.01106 -0.00020 0.00000 -0.04246 -0.04246 1.96860 D85 -1.30348 -0.00022 0.00000 -0.06499 -0.06528 -1.36876 D86 -0.03608 -0.00019 0.00000 -0.04908 -0.04949 -0.08557 D87 1.52160 -0.00004 0.00000 0.00911 0.00925 1.53086 D88 2.78901 -0.00001 0.00000 0.02501 0.02504 2.81405 D89 1.29986 0.00008 0.00000 0.06710 0.06758 1.36743 D90 0.03060 0.00013 0.00000 0.05372 0.05406 0.08466 D91 -1.52662 -0.00014 0.00000 -0.00627 -0.00636 -1.53299 D92 -2.79588 -0.00009 0.00000 -0.01966 -0.01988 -2.81576 D93 3.12701 0.00001 0.00000 -0.00102 -0.00104 3.12598 D94 -0.00832 0.00012 0.00000 0.01640 0.01642 0.00810 D95 -1.30139 -0.00021 0.00000 -0.07427 -0.07472 -1.37611 D96 -0.03220 -0.00019 0.00000 -0.06518 -0.06554 -0.09774 D97 1.54305 -0.00006 0.00000 0.01741 0.01749 1.56053 D98 2.81223 -0.00004 0.00000 0.02650 0.02667 2.83890 D99 1.32743 0.00014 0.00000 0.07094 0.07154 1.39897 D100 0.06675 0.00016 0.00000 0.06610 0.06665 0.13339 D101 -1.51549 0.00002 0.00000 -0.02030 -0.02048 -1.53597 D102 -2.77617 0.00004 0.00000 -0.02514 -0.02537 -2.80154 D103 -1.86361 -0.00002 0.00000 0.01535 0.01563 -1.84798 D104 0.65874 0.00029 0.00000 0.01869 0.01904 0.67778 D105 0.38298 0.00009 0.00000 0.02090 0.02165 0.40463 D106 2.90533 0.00040 0.00000 0.02425 0.02506 2.93040 D107 1.84691 -0.00004 0.00000 -0.02544 -0.02542 1.82150 D108 -0.70082 -0.00036 0.00000 -0.00383 -0.00407 -0.70489 D109 -0.39114 -0.00006 0.00000 -0.02635 -0.02704 -0.41819 D110 -2.93888 -0.00039 0.00000 -0.00474 -0.00569 -2.94457 D111 -1.83686 0.00024 0.00000 0.05209 0.05184 -1.78501 D112 1.00814 0.00035 0.00000 0.01288 0.01282 1.02096 D113 0.09774 -0.00003 0.00000 0.02520 0.02548 0.12323 D114 2.94274 0.00009 0.00000 -0.01400 -0.01354 2.92920 D115 1.85495 -0.00003 0.00000 -0.03761 -0.03780 1.81715 D116 -0.90564 -0.00029 0.00000 -0.02608 -0.02634 -0.93198 D117 -0.11861 0.00004 0.00000 -0.01765 -0.01823 -0.13684 D118 -2.87919 -0.00022 0.00000 -0.00612 -0.00678 -2.88597 D119 -1.84744 0.00010 0.00000 0.03132 0.03124 -1.81621 D120 0.91329 0.00028 0.00000 0.00232 0.00254 0.91582 D121 0.12306 0.00001 0.00000 0.03023 0.03092 0.15398 D122 2.88379 0.00018 0.00000 0.00124 0.00222 2.88601 D123 1.85199 -0.00030 0.00000 -0.03794 -0.03769 1.81431 D124 -0.98267 -0.00038 0.00000 -0.00263 -0.00274 -0.98541 D125 -0.09609 -0.00006 0.00000 -0.03355 -0.03413 -0.13022 D126 -2.93076 -0.00014 0.00000 0.00176 0.00082 -2.92994 D127 -0.40269 0.00006 0.00000 0.02004 0.01907 -0.38363 D128 2.24787 0.00026 0.00000 0.00493 0.00427 2.25214 D129 -2.23140 0.00018 0.00000 0.01332 0.01290 -2.21850 D130 0.41916 0.00038 0.00000 -0.00179 -0.00190 0.41726 D131 0.29426 -0.00045 0.00000 -0.02433 -0.02435 0.26991 D132 1.78837 -0.00026 0.00000 -0.03150 -0.03130 1.75707 D133 0.40682 -0.00002 0.00000 -0.00993 -0.00916 0.39766 D134 -2.23874 -0.00017 0.00000 -0.01625 -0.01564 -2.25438 D135 2.21814 0.00003 0.00000 0.00073 0.00085 2.21899 D136 -0.42742 -0.00012 0.00000 -0.00559 -0.00563 -0.43305 D137 -0.25770 0.00032 0.00000 0.02826 0.02827 -0.22943 D138 -1.78232 0.00029 0.00000 0.04136 0.04125 -1.74106 D139 -0.95710 -0.00040 0.00000 0.00078 0.00077 -0.95633 D140 1.65297 -0.00028 0.00000 -0.00744 -0.00731 1.64566 D141 0.99801 0.00019 0.00000 -0.02839 -0.02852 0.96948 D142 -1.64330 0.00013 0.00000 0.00212 0.00221 -1.64109 D143 -0.54624 -0.00018 0.00000 0.00765 0.00687 -0.53937 D144 2.28557 -0.00001 0.00000 0.00386 0.00339 2.28897 D145 -2.37723 -0.00006 0.00000 0.00223 0.00193 -2.37529 D146 0.45459 0.00011 0.00000 -0.00155 -0.00155 0.45304 D147 0.23903 -0.00023 0.00000 -0.02980 -0.03000 0.20903 D148 1.74022 -0.00009 0.00000 -0.02609 -0.02610 1.71412 D149 0.58014 0.00012 0.00000 -0.02061 -0.01951 0.56063 D150 -2.32087 0.00002 0.00000 0.00757 0.00802 -2.31286 D151 2.42429 -0.00005 0.00000 -0.01549 -0.01477 2.40952 D152 -0.47672 -0.00015 0.00000 0.01268 0.01276 -0.46397 D153 -0.25332 0.00049 0.00000 0.02976 0.03001 -0.22331 D154 -1.73104 0.00007 0.00000 0.02201 0.02200 -1.70904 D155 -0.57814 -0.00003 0.00000 0.02609 0.02491 -0.55324 D156 2.32161 -0.00003 0.00000 -0.00023 -0.00097 2.32064 D157 -2.41448 -0.00001 0.00000 0.01892 0.01824 -2.39624 D158 0.48528 -0.00001 0.00000 -0.00740 -0.00764 0.47765 D159 0.23142 -0.00034 0.00000 -0.02596 -0.02618 0.20525 D160 1.72448 -0.00019 0.00000 -0.02899 -0.02895 1.69553 D161 0.53745 0.00011 0.00000 -0.02003 -0.01894 0.51851 D162 -2.29192 0.00004 0.00000 0.00099 0.00162 -2.29030 D163 2.37388 0.00002 0.00000 -0.01647 -0.01590 2.35798 D164 -0.45549 -0.00005 0.00000 0.00455 0.00466 -0.45083 D165 -0.25370 0.00025 0.00000 0.02203 0.02226 -0.23144 D166 -1.73920 0.00010 0.00000 0.02461 0.02448 -1.71472 D167 -1.22747 -0.00030 0.00000 0.01560 0.01628 -1.21119 D168 1.68851 -0.00040 0.00000 -0.02095 -0.02087 1.66763 D169 1.15593 0.00041 0.00000 -0.00149 -0.00175 1.15418 D170 -1.68997 0.00029 0.00000 0.01402 0.01378 -1.67619 D171 -1.15443 -0.00032 0.00000 0.02538 0.02576 -1.12867 D172 1.69319 -0.00026 0.00000 -0.00701 -0.00707 1.68612 D173 1.19740 0.00042 0.00000 -0.01252 -0.01307 1.18433 D174 -1.70367 0.00043 0.00000 0.02297 0.02295 -1.68072 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.286826 0.001800 NO RMS Displacement 0.061054 0.001200 NO Predicted change in Energy=-3.743196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.288830 -0.237059 -1.640383 2 16 0 -4.594810 -0.556997 -4.295929 3 52 0 -3.408298 0.054464 3.544920 4 6 0 -4.530074 1.142828 -5.147357 5 48 0 -0.802854 -0.031718 2.295894 6 6 0 -3.408830 1.184996 -6.189365 7 48 0 -4.854382 2.550838 3.547187 8 6 0 -3.436052 2.470398 -6.998232 9 48 0 -4.911010 -2.392919 3.814843 10 8 0 -2.324833 2.576022 -7.827812 11 52 0 -2.218851 -0.259735 -2.077439 12 8 0 -4.325995 3.334900 -6.979121 13 52 0 -6.501030 2.429917 -1.175795 14 52 0 -6.547852 -2.782425 -0.818503 15 1 0 -5.512202 1.292188 -5.609831 16 52 0 0.640398 2.277718 1.294830 17 1 0 -4.400915 1.913327 -4.382838 18 52 0 0.586749 -2.452463 1.518471 19 1 0 -2.422162 1.082865 -5.722650 20 48 0 -0.992729 -2.611674 -0.981411 21 1 0 -3.507248 0.345367 -6.890292 22 48 0 -0.919382 2.158389 -1.206475 23 1 0 -2.357683 3.405459 -8.358994 24 52 0 -7.691502 2.833150 3.925499 25 52 0 -3.844171 5.056779 2.534475 26 52 0 -3.925610 -5.009999 3.106156 27 52 0 -7.747451 -2.562762 4.286205 28 48 0 -4.419568 4.143948 -0.234152 29 48 0 -8.177437 2.010451 1.107027 30 48 0 -8.231365 -2.079417 1.397824 31 48 0 -4.469588 -4.427713 0.237855 32 48 0 -1.298557 4.427447 1.375587 33 48 0 -1.375569 -4.533970 1.893741 34 52 0 -1.920752 4.817325 -1.567194 35 52 0 -1.998112 -5.292355 -1.005787 36 48 0 -8.683989 0.141653 4.043429 37 52 0 -10.228456 0.001776 1.453619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.763321 0.000000 3 Te 5.523474 7.953654 0.000000 4 C 3.844303 1.902243 8.831681 0.000000 5 Cd 5.971635 7.622793 2.890646 8.406766 0.000000 6 C 5.123463 2.833053 9.799715 1.531257 8.959415 7 Cd 5.905252 8.440408 2.884970 8.813782 4.964898 8 C 6.282488 4.220224 10.816449 2.526869 9.978732 9 Cd 5.877922 8.321971 2.884559 9.641973 4.975885 10 O 7.415051 5.238588 11.699196 3.755260 10.564381 11 Te 3.101016 3.264237 5.755383 4.090639 4.602508 12 O 6.495234 4.734833 11.061595 2.863946 10.477240 13 Te 2.966148 4.721288 6.123146 4.616770 7.112066 14 Te 2.956266 4.567208 6.078174 6.182072 7.090195 15 H 4.259696 2.446923 9.474589 1.095795 9.296837 16 Te 7.077805 8.166982 5.137870 8.338077 2.901482 17 H 3.596333 2.479445 8.203049 1.093087 7.831647 18 Te 7.029140 8.015522 5.133379 9.140091 2.897480 19 H 5.159931 3.073285 9.376456 2.185829 8.255998 20 Cd 4.952728 5.308738 5.781949 6.630550 4.175279 21 H 5.574478 2.954281 10.439736 2.172543 9.583421 22 Cd 5.001852 5.516051 5.761680 5.440497 4.132401 23 H 8.185309 6.100352 12.411130 4.489253 11.303023 24 Te 6.795444 9.416712 5.119744 9.755436 7.636528 25 Te 6.895013 8.873125 5.121928 8.648700 5.932903 26 Te 6.867966 8.664174 5.109688 10.312281 5.932235 27 Te 6.824820 9.360302 5.121291 10.633673 7.654735 28 Cd 4.682556 6.215113 5.659323 5.758343 6.076014 29 Cd 4.576419 6.972728 5.702096 7.292005 7.743922 30 Cd 4.613404 6.925396 5.694334 8.180575 7.757730 31 Cd 4.664817 5.962660 5.670355 7.748232 6.083193 32 Cd 6.839296 8.238692 5.317894 7.986251 4.580048 33 Cd 6.801992 8.030681 5.283191 9.578831 4.556315 34 Te 6.074216 6.593930 7.143623 5.755697 6.299711 35 Te 6.065274 6.323882 7.161426 8.060708 6.324875 36 Cd 6.631459 9.314204 5.299909 10.135478 8.074419 37 Te 5.833507 8.068922 7.133785 8.794683 9.463220 6 7 8 9 10 6 C 0.000000 7 Cd 9.937585 0.000000 8 C 1.518969 10.640676 0.000000 9 Cd 10.730433 4.951321 11.947801 0.000000 10 O 2.407180 11.652891 1.390743 12.920143 0.000000 11 Te 4.517879 6.817754 5.757553 6.820350 6.412452 12 O 2.467184 10.568686 1.240858 12.233553 2.302351 13 Te 6.020582 5.003262 6.580008 7.119998 7.855654 14 Te 7.378349 7.097237 8.687031 4.929387 9.781475 15 H 2.184381 9.266494 2.761564 10.137353 4.089864 16 Te 8.579246 5.944773 9.242805 7.680068 9.597092 17 H 2.185919 7.968522 2.842812 9.273937 4.076412 18 Te 9.413103 7.665157 10.627875 5.958375 11.005271 19 H 1.096251 9.695386 2.140171 10.451756 2.582770 20 Cd 6.882952 7.878584 8.246176 6.197163 8.692520 21 H 1.098162 10.752667 2.128961 11.138612 2.693115 22 Cd 5.654559 6.183490 6.322612 7.865185 6.781727 23 H 3.277599 12.195124 1.972027 13.723810 0.985494 24 Te 11.107122 2.876120 11.728953 5.920741 12.923141 25 Te 9.554350 2.885455 9.885769 7.633838 10.762877 26 Te 11.182654 7.630425 12.581521 2.884850 13.403801 27 Te 11.941813 5.921562 13.086611 2.880352 14.232403 28 Cd 6.726184 4.126208 7.037105 7.704966 8.031810 29 Cd 8.755474 4.158015 9.401463 6.114857 10.695989 30 Cd 9.564448 6.120705 10.685954 4.118861 11.902630 31 Cd 8.598655 7.733041 10.050527 4.138851 10.895287 32 Cd 8.496778 4.569617 8.861138 8.094268 9.443705 33 Cd 10.108280 8.064151 11.505388 4.557859 12.081461 34 Te 6.064046 6.316648 6.107403 9.481328 6.661986 35 Te 8.415205 9.508077 9.911478 6.334838 10.419124 36 Cd 11.559669 4.551518 12.445167 4.551008 13.685445 37 Te 10.311281 6.305665 11.120460 6.291675 12.459493 11 12 13 14 15 11 Te 0.000000 12 O 6.433347 0.000000 13 Te 5.136560 6.263255 0.000000 14 Te 5.166152 8.961670 5.224783 0.000000 15 H 5.072713 2.730332 4.683256 6.374313 0.000000 16 Te 5.097664 9.707779 7.558250 9.041137 9.300543 17 H 3.846877 2.960941 3.868135 6.274066 1.768130 18 Te 5.060634 11.394635 9.018499 7.514842 10.101104 19 H 3.889920 3.205458 6.255046 7.484146 3.099175 20 Cd 2.869889 9.079919 7.469725 5.560133 7.555662 21 H 5.018932 3.100894 6.779643 7.476295 2.560447 22 Cd 2.880022 6.805339 5.588332 7.499456 6.421358 23 H 7.273985 2.404845 8.349692 10.616328 4.687728 24 Te 8.692014 11.423184 5.253858 7.439635 9.901840 25 Te 7.223347 9.680162 5.265492 8.944577 9.126017 26 Te 7.235170 13.096201 8.962157 5.219310 10.872133 27 Te 8.738725 13.168005 7.504256 5.248365 10.853042 28 Cd 5.256738 6.793963 2.856059 7.269505 6.182581 29 Cd 7.127364 9.053925 2.863139 5.416167 7.261925 30 Cd 7.179068 10.711673 5.472812 2.870634 8.238252 31 Cd 5.272423 10.600166 7.290559 2.853427 8.246196 32 Cd 5.894065 8.953222 6.129061 9.184300 8.739606 33 Cd 5.894954 12.220958 9.175409 6.097269 10.361440 34 Te 5.111336 6.105058 5.179947 8.928985 6.455077 35 Te 5.150186 10.748455 8.940842 5.199515 8.769393 36 Cd 8.912023 12.275405 6.102603 6.062318 10.225918 37 Te 8.757313 10.819421 5.167533 5.144042 8.590724 16 17 18 19 20 16 Te 0.000000 17 H 7.601548 0.000000 18 Te 4.735769 8.874816 0.000000 19 H 7.749321 2.529867 8.601508 0.000000 20 Cd 5.635116 6.607651 2.961336 6.178369 0.000000 21 H 9.377269 3.089412 9.761966 1.756332 7.069779 22 Cd 2.950200 4.719153 5.563607 4.879645 4.775933 23 H 10.171363 4.712863 11.855347 3.514102 9.617573 24 Te 8.754969 8.983457 10.112415 11.131766 9.929624 25 Te 5.419526 7.618429 8.778043 9.273306 8.904905 26 Te 8.788638 10.209965 5.424308 10.831951 5.573326 27 Te 10.135807 10.314406 8.782450 11.909092 8.566005 28 Cd 5.605699 4.710373 8.464488 6.594200 7.611836 29 Cd 8.823883 6.664095 9.843671 8.979314 8.794636 30 Cd 9.884503 8.001899 8.826826 9.718437 7.638187 31 Cd 8.496585 7.846292 5.577467 8.371741 4.107694 32 Cd 2.896102 7.007487 7.134982 7.926770 7.429548 33 Cd 7.128949 9.492934 2.885168 9.521219 3.479697 34 Te 4.604376 4.744709 8.286055 5.609404 7.509619 35 Te 8.340298 8.312628 4.595473 7.941791 2.863117 36 Cd 9.952978 9.616940 9.952459 11.639272 9.590897 37 Te 11.105725 8.466315 11.090364 10.658603 9.902431 21 22 23 24 25 21 H 0.000000 22 Cd 6.503067 0.000000 23 H 3.583677 7.401515 0.000000 24 Te 11.860792 8.523735 13.404698 0.000000 25 Te 10.542161 5.563251 11.117741 4.656332 0.000000 26 Te 11.348302 8.889431 14.308319 8.738893 10.083326 27 Te 12.302465 9.953961 14.985671 5.408244 8.738510 28 Cd 7.717885 4.139947 8.414856 5.452196 2.971470 29 Cd 9.409584 7.619287 11.199157 2.976029 5.485883 30 Cd 9.843258 8.843442 12.640391 5.551027 8.453681 31 Cd 8.632432 7.620157 11.820514 8.757830 9.778609 32 Cd 9.479791 3.458242 9.845216 7.064954 2.866920 33 Cd 10.271866 7.389663 13.004525 9.914308 9.924062 34 Te 7.130971 2.864052 6.950743 8.210248 4.536581 35 Te 8.287871 7.531104 11.395214 11.079535 11.092608 36 Cd 12.099026 9.587379 14.300164 2.871079 7.061108 37 Te 10.719774 9.918969 13.031558 4.534645 8.214646 26 27 28 29 30 26 Te 0.000000 27 Te 4.689132 0.000000 28 Cd 9.756865 8.745764 0.000000 29 Cd 8.447560 5.586263 4.524615 0.000000 30 Cd 5.481445 2.968255 7.478196 4.100548 0.000000 31 Cd 2.976932 5.532773 8.584793 7.480211 4.583775 32 Cd 9.947948 9.946002 3.523115 7.296093 9.508080 33 Cd 2.863435 7.085932 9.439286 9.471735 7.298815 34 Te 11.065078 11.076027 2.911103 7.360441 9.807151 35 Te 4.550060 8.277123 9.772548 9.796888 7.413080 36 Cd 7.075322 2.872264 7.245782 3.517309 3.483855 37 Te 8.220380 4.555852 7.331394 2.891640 2.884935 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.474372 0.000000 33 Cd 3.510869 8.976715 0.000000 34 Te 9.758355 3.033000 9.986091 0.000000 35 Te 2.898697 10.031693 3.061041 10.125551 0.000000 36 Cd 7.288531 8.945950 8.938434 9.954013 9.986189 37 Te 7.366344 9.966732 9.956923 10.066418 10.090345 36 37 36 Cd 0.000000 37 Te 3.018620 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.201155 -0.097338 2.758312 2 16 0 1.598716 0.991245 4.879103 3 52 0 -0.568641 0.008775 -2.710227 4 6 0 3.041533 -0.156261 5.348186 5 48 0 1.651076 1.860374 -2.693799 6 6 0 4.259645 0.658188 5.792734 7 48 0 -0.012293 -2.812766 -2.481239 8 6 0 5.369947 -0.230093 6.327012 9 48 0 -3.181573 0.951605 -1.932833 10 8 0 6.529778 0.495595 6.576681 11 52 0 2.424885 1.860693 1.843193 12 8 0 5.294733 -1.447354 6.555809 13 52 0 0.821392 -2.981395 2.449193 14 52 0 -2.543387 0.983554 2.954964 15 1 0 2.672940 -0.798520 6.155904 16 52 0 4.450915 1.103236 -2.772826 17 1 0 3.273122 -0.796142 4.492757 18 52 0 1.432704 4.710402 -2.219411 19 1 0 4.658298 1.265855 4.972012 20 48 0 1.342747 4.263495 0.706626 21 1 0 3.979368 1.360537 6.589044 22 48 0 4.399072 0.637578 0.139931 23 1 0 7.239940 -0.085457 6.936188 24 52 0 -1.896941 -4.821315 -1.653048 25 52 0 2.623030 -3.984775 -2.395673 26 52 0 -3.819150 3.696933 -1.317178 27 52 0 -5.381321 -0.719848 -1.118105 28 48 0 2.858383 -3.191789 0.458345 29 48 0 -1.525590 -4.035983 1.193371 30 48 0 -4.181696 -0.937004 1.588236 31 48 0 -2.607812 3.363133 1.381593 32 48 0 4.432903 -1.761819 -2.350287 33 48 0 -1.308856 5.072211 -1.396531 34 52 0 5.506186 -1.982131 0.477895 35 52 0 -0.955086 5.737008 1.570431 36 48 0 -4.253260 -3.353876 -0.919922 37 52 0 -4.269783 -3.780340 2.068376 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109233 0.0105869 0.0079867 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3370.7861521073 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13208 LenP2D= 32853. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44480167 A.U. after 15 cycles Convg = 0.6529D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13208 LenP2D= 32853. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.001146397 0.000427458 0.000086623 2 16 -0.001100748 -0.000666898 -0.000804952 3 52 0.001441495 0.000430780 0.001713223 4 6 -0.001042534 0.001060338 0.002934908 5 48 -0.001244914 -0.000044257 -0.000363473 6 6 0.001307682 0.000739200 -0.002108174 7 48 0.000327979 -0.001144826 -0.000862661 8 6 -0.001833797 0.000291130 -0.001126988 9 48 0.000268239 0.000672938 -0.000660859 10 8 -0.000650180 -0.000550388 0.001841838 11 52 0.000400680 0.000709116 -0.000074808 12 8 0.001671193 -0.000671869 0.000199601 13 52 -0.000114672 -0.002099181 -0.001780293 14 52 -0.000708040 0.002177033 -0.001987211 15 1 0.000604438 -0.000437569 0.000447382 16 52 -0.001187694 -0.000139544 -0.000322104 17 1 -0.000252520 0.000366199 -0.000742149 18 52 -0.000831435 0.000470029 -0.000262466 19 1 -0.000135605 -0.000232532 0.000016169 20 48 0.000295483 -0.001143971 0.001234370 21 1 0.000757522 0.000077523 -0.000483893 22 48 -0.000093090 0.000391034 0.001151949 23 1 -0.000437915 -0.000498353 0.000415463 24 52 0.000329179 0.000263873 -0.000574887 25 52 -0.000397233 -0.000530812 -0.000569874 26 52 -0.000426795 0.000508223 -0.000442006 27 52 0.000492400 -0.000286322 -0.000514413 28 48 0.002089608 0.000574367 0.001024282 29 48 -0.000434389 -0.000572900 0.002001739 30 48 0.000529803 0.000040760 0.000627034 31 48 0.001472088 -0.000469463 0.001252818 32 48 -0.000539876 -0.001087685 -0.001698651 33 48 -0.000687876 0.000259871 -0.002808342 34 52 0.000103438 -0.000284040 0.001670574 35 52 0.000420646 0.001020776 0.002594916 36 48 -0.000453254 0.000133909 -0.001998600 37 52 0.001207092 0.000246054 0.000973914 ------------------------------------------------------------------- Cartesian Forces: Max 0.002934908 RMS 0.001033417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002439231 RMS 0.000666605 Search for a local minimum. Step number 37 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 36 37 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00020 0.00157 0.00245 0.00436 0.00518 Eigenvalues --- 0.00819 0.00942 0.01026 0.01189 0.01358 Eigenvalues --- 0.01431 0.01658 0.01693 0.01833 0.01915 Eigenvalues --- 0.01991 0.02068 0.02460 0.02517 0.02620 Eigenvalues --- 0.02814 0.03439 0.03644 0.03768 0.03887 Eigenvalues --- 0.04131 0.04609 0.04709 0.04924 0.05050 Eigenvalues --- 0.05258 0.05300 0.05607 0.05844 0.06086 Eigenvalues --- 0.06280 0.06404 0.06539 0.06604 0.06647 Eigenvalues --- 0.06702 0.06777 0.06984 0.07021 0.07068 Eigenvalues --- 0.07199 0.07288 0.07429 0.07549 0.07609 Eigenvalues --- 0.07633 0.07660 0.07735 0.07759 0.07795 Eigenvalues --- 0.07986 0.08158 0.08270 0.08312 0.08428 Eigenvalues --- 0.08448 0.08688 0.08875 0.08970 0.09349 Eigenvalues --- 0.09398 0.09640 0.09777 0.09884 0.10381 Eigenvalues --- 0.10412 0.11212 0.11529 0.11677 0.12298 Eigenvalues --- 0.12393 0.12483 0.13150 0.14056 0.14125 Eigenvalues --- 0.14296 0.15797 0.15966 0.16133 0.16429 Eigenvalues --- 0.16718 0.17314 0.19062 0.20135 0.20317 Eigenvalues --- 0.22208 0.22513 0.22789 0.24483 0.25637 Eigenvalues --- 0.26453 0.28703 0.30109 0.36388 0.37237 Eigenvalues --- 0.37290 0.37518 0.47556 0.54582 0.82969 RFO step: Lambda=-1.09363073D-03 EMin= 1.96646434D-04 Quartic linear search produced a step of -0.43934. Iteration 1 RMS(Cart)= 0.04829981 RMS(Int)= 0.01564825 Iteration 2 RMS(Cart)= 0.01887251 RMS(Int)= 0.00202638 Iteration 3 RMS(Cart)= 0.00276867 RMS(Int)= 0.00041306 Iteration 4 RMS(Cart)= 0.00000254 RMS(Int)= 0.00041306 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.22192 -0.00078 -0.03942 -0.01434 -0.05375 5.16817 R2 10.43785 0.00103 0.03716 0.48368 0.52144 10.95929 R3 5.86007 0.00016 0.00786 0.03365 0.04124 5.90131 R4 5.60521 -0.00220 -0.01538 -0.00924 -0.02481 5.58040 R5 5.58653 -0.00237 -0.01330 -0.01431 -0.02789 5.55864 R6 3.59472 -0.00050 -0.00217 0.00400 0.00183 3.59654 R7 5.46253 -0.00203 -0.02495 0.00884 -0.01542 5.44711 R8 5.45180 -0.00152 -0.01804 0.00529 -0.01183 5.43998 R9 5.45103 -0.00123 -0.01576 0.00653 -0.00819 5.44284 R10 2.89366 0.00132 0.00332 0.00025 0.00357 2.89723 R11 2.07075 -0.00079 -0.00044 -0.00119 -0.00163 2.06912 R12 2.06563 -0.00029 0.00006 -0.00074 -0.00068 2.06496 R13 5.48301 -0.00104 -0.01282 0.00425 -0.00848 5.47453 R14 5.47544 -0.00100 -0.00975 0.00210 -0.00755 5.46789 R15 2.87044 -0.00190 -0.00317 -0.00078 -0.00395 2.86649 R16 2.07161 -0.00009 0.00060 -0.00072 -0.00011 2.07150 R17 2.07523 0.00018 0.00057 -0.00079 -0.00022 2.07501 R18 5.43508 -0.00054 -0.00434 0.00165 -0.00248 5.43260 R19 5.45272 -0.00069 -0.00557 0.00150 -0.00378 5.44894 R20 2.62812 -0.00230 -0.00245 -0.00036 -0.00281 2.62532 R21 2.34488 -0.00166 -0.00136 -0.00025 -0.00161 2.34327 R22 5.45158 -0.00068 -0.00801 -0.00016 -0.00783 5.44375 R23 5.44308 -0.00064 -0.00887 0.00202 -0.00662 5.43646 R24 1.86231 -0.00063 -0.00029 -0.00054 -0.00083 1.86148 R25 5.42330 0.00053 0.00624 -0.00150 0.00448 5.42779 R26 5.44245 -0.00014 -0.00074 -0.00644 -0.00744 5.43501 R27 5.39717 0.00120 0.01045 0.00413 0.01451 5.41168 R28 5.41055 0.00064 0.00473 0.00379 0.00816 5.41871 R29 5.42471 -0.00040 -0.00410 -0.00503 -0.00936 5.41535 R30 5.39220 0.00111 0.01196 0.00181 0.01368 5.40588 R31 5.57507 -0.00176 -0.00029 -0.01970 -0.02017 5.55490 R32 5.47284 -0.00070 -0.01465 0.00669 -0.00826 5.46458 R33 5.59611 -0.00224 -0.00114 -0.01642 -0.01770 5.57842 R34 5.45218 -0.00016 -0.00638 0.00736 0.00063 5.45280 R35 5.41051 -0.00096 -0.00443 0.00324 -0.00126 5.40925 R36 5.41227 -0.00058 -0.00437 0.00354 -0.00092 5.41135 R37 5.62388 -0.00173 -0.00327 -0.01316 -0.01666 5.60723 R38 5.42555 0.00018 -0.00167 0.00642 0.00435 5.42991 R39 5.61527 -0.00163 -0.01563 -0.00476 -0.02042 5.59484 R40 5.41769 -0.00018 -0.00145 0.00065 -0.00110 5.41659 R41 5.62559 -0.00195 -0.01050 -0.00397 -0.01452 5.61106 R42 5.41111 0.00022 0.00204 0.00265 0.00435 5.41545 R43 5.60919 -0.00136 0.00300 -0.01314 -0.01035 5.59884 R44 5.42779 0.00044 0.00011 0.00608 0.00578 5.43358 R45 5.50119 -0.00079 0.00093 0.00031 0.00125 5.50244 R46 5.46441 -0.00078 -0.00507 0.00324 -0.00189 5.46252 R47 5.45174 -0.00045 0.00009 0.00353 0.00360 5.45534 R48 5.47774 -0.00079 0.00470 -0.00069 0.00407 5.48181 A1 2.53705 0.00063 -0.00367 -0.02455 -0.02794 2.50911 A2 1.17566 0.00095 0.00863 -0.00353 0.00518 1.18084 A3 1.93613 -0.00037 0.01576 0.00402 0.01893 1.95507 A4 1.84881 -0.00056 0.01678 0.01961 0.03644 1.88525 A5 1.36499 -0.00031 -0.01278 -0.02201 -0.03449 1.33050 A6 1.51541 0.00010 -0.02009 -0.00484 -0.02511 1.49030 A7 1.50019 0.00031 -0.01344 -0.00520 -0.01868 1.48151 A8 2.01888 -0.00018 -0.00606 -0.00980 -0.01608 2.00280 A9 2.04261 -0.00004 -0.00630 -0.00710 -0.01358 2.02904 A10 2.16105 0.00026 -0.00750 0.00557 -0.00208 2.15897 A11 1.91264 -0.00244 -0.02202 -0.00512 -0.02714 1.88550 A12 1.47029 0.00005 0.02280 -0.06932 -0.04682 1.42347 A13 1.44623 -0.00028 0.02217 -0.07455 -0.05238 1.39385 A14 1.43609 -0.00032 0.02215 -0.07390 -0.05180 1.38429 A15 2.06909 0.00006 0.00759 -0.02812 -0.02270 2.04639 A16 2.07680 -0.00011 0.00555 -0.02757 -0.02408 2.05272 A17 2.06345 -0.00017 0.00848 -0.03267 -0.02649 2.03696 A18 1.93276 -0.00079 -0.00107 -0.00173 -0.00280 1.92996 A19 1.85480 -0.00015 -0.00168 -0.00221 -0.00390 1.85090 A20 1.89742 0.00089 0.00781 0.00005 0.00786 1.90528 A21 1.94478 0.00033 -0.00057 -0.00056 -0.00114 1.94365 A22 1.94982 -0.00009 -0.00231 0.00185 -0.00045 1.94937 A23 1.88074 -0.00016 -0.00197 0.00251 0.00055 1.88130 A24 2.18180 0.00011 -0.00073 0.01007 0.01025 2.19206 A25 2.18110 0.00022 0.00102 0.01010 0.01209 2.19319 A26 1.91119 -0.00033 -0.00737 -0.00984 -0.01799 1.89321 A27 1.95255 -0.00046 0.00005 -0.00117 -0.00112 1.95143 A28 1.94633 -0.00023 -0.00351 -0.00013 -0.00364 1.94269 A29 1.92587 0.00096 0.00544 0.00161 0.00705 1.93292 A30 1.89830 0.00031 -0.00113 -0.00068 -0.00181 1.89649 A31 1.88128 -0.00026 0.00088 0.00110 0.00199 1.88327 A32 1.85581 -0.00031 -0.00177 -0.00069 -0.00246 1.85335 A33 2.18890 0.00036 -0.00329 0.01869 0.01605 2.20494 A34 2.18429 0.00009 -0.00396 0.01456 0.01141 2.19570 A35 1.88207 -0.00044 -0.00154 -0.01690 -0.01932 1.86275 A36 1.94722 -0.00203 -0.00470 -0.00087 -0.00557 1.94164 A37 2.20709 0.00143 0.00324 0.00076 0.00400 2.21109 A38 2.12860 0.00062 0.00157 0.00021 0.00178 2.13038 A39 2.17579 0.00018 -0.00164 0.01362 0.01323 2.18902 A40 2.18750 0.00029 -0.00365 0.01827 0.01577 2.20327 A41 1.89978 -0.00049 -0.00453 -0.01903 -0.02434 1.87543 A42 1.93778 -0.00082 -0.00035 -0.00095 -0.00130 1.93648 A43 1.95533 0.00001 0.00872 0.01332 0.02188 1.97721 A44 1.98005 0.00013 0.00469 0.01461 0.01917 1.99922 A45 1.96040 -0.00045 -0.01926 0.00560 -0.01402 1.94638 A46 1.86859 -0.00005 0.00947 -0.00004 0.00911 1.87770 A47 1.80538 -0.00007 0.01440 -0.00267 0.01175 1.81713 A48 1.82530 -0.00043 -0.01862 0.00144 -0.01722 1.80808 A49 1.82715 -0.00007 0.00842 -0.00134 0.00704 1.83418 A50 1.86418 -0.00011 0.00562 -0.00121 0.00404 1.86822 A51 1.85722 -0.00077 -0.02332 0.00299 -0.02038 1.83684 A52 1.56814 0.00017 0.00324 0.00913 0.01277 1.58091 A53 1.82159 0.00002 -0.00187 -0.00075 -0.00261 1.81898 A54 1.26578 -0.00058 -0.00396 -0.00335 -0.00754 1.25825 A55 1.58642 0.00009 0.00592 0.00923 0.01565 1.60207 A56 1.81487 0.00025 -0.00272 -0.00001 -0.00273 1.81214 A57 1.27474 -0.00077 -0.00600 -0.00216 -0.00836 1.26638 A58 2.10158 0.00019 0.01119 -0.01067 0.00045 2.10203 A59 2.23195 0.00089 -0.00589 -0.00410 -0.01010 2.22185 A60 1.81813 -0.00106 -0.00540 0.00688 0.00148 1.81960 A61 2.12812 0.00010 0.01393 -0.01035 0.00360 2.13171 A62 2.19401 0.00065 -0.00407 -0.00251 -0.00659 2.18742 A63 1.82770 -0.00065 -0.00492 0.00785 0.00299 1.83069 A64 1.58016 0.00009 -0.00063 0.01197 0.01186 1.59202 A65 1.82800 -0.00008 -0.00271 0.00054 -0.00214 1.82587 A66 1.29044 -0.00062 -0.00672 -0.00232 -0.00926 1.28118 A67 1.56322 0.00026 -0.00277 0.01277 0.01039 1.57362 A68 1.83599 -0.00008 -0.00327 0.00081 -0.00245 1.83354 A69 1.29519 -0.00047 -0.00525 -0.00255 -0.00790 1.28729 A70 1.56763 0.00015 0.00153 0.01323 0.01528 1.58291 A71 1.83112 0.00016 -0.00271 0.00056 -0.00206 1.82906 A72 1.28935 -0.00043 -0.00451 -0.00206 -0.00667 1.28268 A73 1.56249 0.00015 0.00122 0.01410 0.01580 1.57829 A74 1.82527 -0.00004 -0.00112 -0.00065 -0.00172 1.82355 A75 1.27790 -0.00033 -0.00249 -0.00207 -0.00470 1.27319 A76 2.25580 -0.00014 0.01490 -0.00841 0.00611 2.26191 A77 2.23118 0.00098 -0.00850 0.00882 0.00052 2.23169 A78 1.76133 -0.00077 -0.00288 0.00354 0.00063 1.76196 A79 2.23826 0.00019 0.01160 -0.00276 0.00852 2.24678 A80 2.23019 0.00026 -0.01010 -0.00096 -0.01092 2.21927 A81 1.76637 -0.00041 -0.00020 0.00604 0.00595 1.77232 A82 2.23420 0.00042 0.01647 -0.00447 0.01175 2.24595 A83 2.21127 0.00042 -0.00622 0.00112 -0.00491 2.20636 A84 1.78391 -0.00082 -0.00660 0.00577 -0.00081 1.78310 A85 2.21751 0.00029 0.01611 -0.00854 0.00716 2.22468 A86 2.25771 0.00122 -0.00445 0.00961 0.00538 2.26309 A87 1.77137 -0.00147 -0.00825 0.00302 -0.00527 1.76610 A88 2.44758 -0.00034 0.00208 -0.00885 -0.00726 2.44032 A89 2.46660 -0.00088 0.00035 -0.00933 -0.00947 2.45713 A90 1.59850 -0.00048 -0.00347 -0.00758 -0.01135 1.58715 A91 1.58726 -0.00029 -0.00017 -0.00485 -0.00526 1.58200 A92 2.45502 -0.00047 0.00089 -0.01097 -0.01063 2.44439 A93 1.57859 -0.00016 -0.00137 -0.00818 -0.00990 1.56869 D1 -1.73140 0.00002 -0.00286 0.01648 0.01332 -1.71807 D2 -1.61543 0.00013 -0.01191 -0.00177 -0.01359 -1.62901 D3 0.30552 0.00029 -0.02076 -0.01481 -0.03581 0.26971 D4 2.69298 -0.00014 -0.00121 0.01295 0.01218 2.70516 D5 0.10315 0.00007 -0.00802 -0.01730 -0.02507 0.07808 D6 2.19378 0.00017 -0.00709 -0.01811 -0.02504 2.16874 D7 -1.99734 0.00013 -0.00645 -0.01844 -0.02456 -2.02191 D8 -0.00616 -0.00009 -0.00007 -0.00044 -0.00056 -0.00672 D9 2.08446 0.00002 0.00087 -0.00126 -0.00053 2.08394 D10 -2.10665 -0.00003 0.00151 -0.00158 -0.00005 -2.10671 D11 -2.04914 0.00007 -0.00220 0.00472 0.00235 -2.04679 D12 0.04148 0.00017 -0.00126 0.00390 0.00238 0.04387 D13 2.13355 0.00013 -0.00062 0.00358 0.00285 2.13640 D14 2.06555 -0.00015 0.00022 -0.00210 -0.00171 2.06384 D15 -2.12701 -0.00005 0.00115 -0.00292 -0.00168 -2.12869 D16 -0.03494 -0.00009 0.00180 -0.00324 -0.00121 -0.03615 D17 -1.94060 -0.00027 -0.01139 0.00829 -0.00327 -1.94387 D18 2.10030 0.00024 0.00376 -0.02373 -0.02054 2.07975 D19 1.13376 -0.00028 -0.00660 0.01614 0.00980 1.14356 D20 -1.10853 0.00024 0.00855 -0.01589 -0.00747 -1.11600 D21 2.54073 -0.00027 -0.03451 0.00196 -0.03195 2.50878 D22 0.29844 0.00024 -0.01936 -0.03007 -0.04922 0.24922 D23 -0.24849 -0.00047 0.01415 0.03230 0.04638 -0.20211 D24 -2.49078 0.00004 0.02930 0.00028 0.02911 -2.46167 D25 -1.68129 -0.00092 0.00365 0.02959 0.03327 -1.64803 D26 2.67979 -0.00040 0.01467 0.02913 0.04408 2.72387 D27 0.92683 -0.00029 -0.00566 -0.00084 -0.00638 0.92045 D28 -0.99527 0.00023 0.00535 -0.00131 0.00444 -0.99084 D29 -0.38743 -0.00002 0.01777 0.02458 0.04189 -0.34554 D30 -2.30952 0.00050 0.02878 0.02412 0.05270 -2.25682 D31 2.37512 0.00011 -0.03419 -0.01121 -0.04591 2.32921 D32 0.45302 0.00064 -0.02318 -0.01168 -0.03510 0.41793 D33 -2.71813 0.00027 -0.01537 -0.02019 -0.03577 -2.75389 D34 1.59982 0.00122 0.00486 -0.02246 -0.01760 1.58222 D35 1.00145 -0.00037 -0.01082 0.00255 -0.00861 0.99284 D36 -0.96379 0.00057 0.00941 0.00027 0.00955 -0.95424 D37 2.30291 -0.00056 -0.03131 -0.02394 -0.05509 2.24782 D38 0.33768 0.00039 -0.01108 -0.02622 -0.03693 0.30075 D39 -0.45492 -0.00067 0.02124 0.01278 0.03435 -0.42057 D40 -2.42016 0.00028 0.04147 0.01051 0.05251 -2.36765 D41 2.51937 -0.00001 -0.01012 0.01154 0.00141 2.52078 D42 -1.64913 -0.00015 -0.01246 0.00851 -0.00394 -1.65307 D43 0.37099 0.00001 -0.01181 0.01031 -0.00150 0.36949 D44 1.50329 -0.00001 -0.02331 0.04436 0.02147 1.52476 D45 -1.47845 0.00002 0.02381 -0.04507 -0.02177 -1.50022 D46 0.13083 0.00030 -0.06080 0.16460 0.10339 0.23422 D47 -2.85091 0.00032 -0.01368 0.07517 0.06015 -2.79076 D48 2.86231 -0.00033 0.01475 -0.07636 -0.06012 2.80219 D49 -0.11943 -0.00030 0.06187 -0.16580 -0.10336 -0.22279 D50 1.40284 -0.00009 -0.01814 0.03788 0.02039 1.42323 D51 -1.45602 -0.00005 0.01968 -0.04087 -0.02128 -1.47730 D52 2.78934 -0.00020 0.01967 -0.07918 -0.05817 2.73117 D53 -0.06952 -0.00017 0.05749 -0.15793 -0.09984 -0.16936 D54 0.05471 0.00041 -0.05490 0.15874 0.10330 0.15801 D55 -2.80415 0.00044 -0.01708 0.07999 0.06163 -2.74252 D56 1.46531 -0.00001 -0.02450 0.03818 0.01391 1.47921 D57 -1.43794 0.00021 0.02267 -0.03455 -0.01246 -1.45040 D58 0.08655 0.00010 -0.06293 0.15613 0.09244 0.17899 D59 -2.81670 0.00031 -0.01576 0.08339 0.06608 -2.75061 D60 2.81935 -0.00047 0.01226 -0.08300 -0.06930 2.75005 D61 -0.08389 -0.00026 0.05943 -0.15573 -0.09566 -0.17956 D62 3.02512 -0.00027 0.00930 0.01342 0.02271 3.04783 D63 -1.12766 -0.00036 0.00537 0.01160 0.01697 -1.11068 D64 0.93075 -0.00028 0.00443 0.01171 0.01614 0.94689 D65 0.96450 0.00022 0.01245 0.01766 0.03010 0.99460 D66 3.09492 0.00012 0.00852 0.01584 0.02436 3.11928 D67 -1.12986 0.00021 0.00758 0.01595 0.02352 -1.10634 D68 -1.14031 0.00026 0.01694 0.01355 0.03049 -1.10983 D69 0.99010 0.00016 0.01301 0.01174 0.02475 1.01485 D70 3.04851 0.00025 0.01206 0.01184 0.02391 3.07242 D71 -1.43922 0.00005 0.03219 -0.08513 -0.05307 -1.49229 D72 -0.18434 -0.00050 0.02911 -0.08606 -0.05725 -0.24159 D73 1.56355 0.00007 -0.00778 -0.00616 -0.01408 1.54947 D74 2.81843 -0.00048 -0.01085 -0.00709 -0.01826 2.80017 D75 1.41970 -0.00008 -0.03132 0.08740 0.05635 1.47605 D76 0.15026 0.00071 -0.02677 0.08727 0.06088 0.21114 D77 -1.58314 -0.00008 0.00890 0.00847 0.01750 -1.56563 D78 -2.85258 0.00071 0.01346 0.00833 0.02204 -2.83054 D79 3.01493 -0.00072 0.00317 0.00645 0.00961 3.02454 D80 -0.15168 -0.00012 0.01125 0.01130 0.02255 -0.12913 D81 0.85723 -0.00034 0.00838 0.00788 0.01626 0.87348 D82 -2.30938 0.00027 0.01646 0.01273 0.02919 -2.28019 D83 -1.14797 0.00001 0.01057 0.00846 0.01903 -1.12894 D84 1.96860 0.00061 0.01865 0.01331 0.03196 2.00057 D85 -1.36876 0.00005 0.02868 -0.08036 -0.05189 -1.42065 D86 -0.08557 -0.00057 0.02174 -0.07955 -0.05815 -0.14372 D87 1.53086 0.00007 -0.00407 -0.00958 -0.01348 1.51737 D88 2.81405 -0.00055 -0.01100 -0.00877 -0.01975 2.79430 D89 1.36743 -0.00013 -0.02969 0.07594 0.04638 1.41382 D90 0.08466 0.00028 -0.02375 0.07502 0.05145 0.13611 D91 -1.53299 -0.00020 0.00280 0.00466 0.00740 -1.52558 D92 -2.81576 0.00021 0.00873 0.00374 0.01247 -2.80329 D93 3.12598 0.00016 0.00046 0.00037 0.00083 3.12680 D94 0.00810 -0.00043 -0.00721 -0.00424 -0.01146 -0.00336 D95 -1.37611 0.00006 0.03283 -0.07363 -0.04093 -1.41704 D96 -0.09774 -0.00036 0.02879 -0.07211 -0.04348 -0.14122 D97 1.56053 -0.00005 -0.00768 -0.00736 -0.01482 1.54571 D98 2.83890 -0.00047 -0.01172 -0.00584 -0.01737 2.82153 D99 1.39897 0.00003 -0.03143 0.07648 0.04513 1.44410 D100 0.13339 0.00032 -0.02928 0.07469 0.04557 0.17896 D101 -1.53597 0.00015 0.00900 0.01039 0.01918 -1.51678 D102 -2.80154 0.00045 0.01114 0.00859 0.01962 -2.78192 D103 -1.84798 -0.00024 -0.00687 -0.01240 -0.01929 -1.86727 D104 0.67778 -0.00054 -0.00837 -0.02733 -0.03569 0.64209 D105 0.40463 -0.00045 -0.00951 0.02393 0.01422 0.41885 D106 2.93040 -0.00075 -0.01101 0.00900 -0.00218 2.92821 D107 1.82150 0.00014 0.01117 0.01430 0.02528 1.84677 D108 -0.70489 0.00015 0.00179 0.02249 0.02417 -0.68072 D109 -0.41819 0.00042 0.01188 -0.02181 -0.00980 -0.42799 D110 -2.94457 0.00043 0.00250 -0.01362 -0.01090 -2.95547 D111 -1.78501 -0.00019 -0.02278 -0.01181 -0.03438 -1.81939 D112 1.02096 0.00004 -0.00563 0.00745 0.00198 1.02294 D113 0.12323 -0.00047 -0.01120 -0.01421 -0.02510 0.09813 D114 2.92920 -0.00024 0.00595 0.00506 0.01126 2.94046 D115 1.81715 0.00019 0.01661 0.00832 0.02480 1.84195 D116 -0.93198 0.00010 0.01157 -0.00198 0.00949 -0.92250 D117 -0.13684 0.00042 0.00801 0.00885 0.01679 -0.12005 D118 -2.88597 0.00033 0.00298 -0.00145 0.00148 -2.88449 D119 -1.81621 0.00014 -0.01372 -0.01017 -0.02358 -1.83978 D120 0.91582 0.00004 -0.00111 -0.00004 -0.00093 0.91489 D121 0.15398 -0.00034 -0.01358 -0.01087 -0.02443 0.12956 D122 2.88601 -0.00043 -0.00098 -0.00075 -0.00178 2.88423 D123 1.81431 -0.00002 0.01656 0.01378 0.03002 1.84432 D124 -0.98541 0.00003 0.00120 -0.00529 -0.00430 -0.98971 D125 -0.13022 0.00045 0.01500 0.01450 0.02930 -0.10093 D126 -2.92994 0.00050 -0.00036 -0.00457 -0.00502 -2.93496 D127 -0.38363 -0.00027 -0.00838 0.00447 -0.00397 -0.38759 D128 2.25214 0.00008 -0.00188 -0.00409 -0.00615 2.24599 D129 -2.21850 -0.00028 -0.00567 0.00795 0.00237 -2.21613 D130 0.41726 0.00007 0.00084 -0.00061 0.00019 0.41745 D131 0.26991 0.00074 0.01070 -0.00983 0.00052 0.27043 D132 1.75707 0.00076 0.01375 -0.00060 0.01317 1.77024 D133 0.39766 0.00037 0.00402 -0.00768 -0.00352 0.39414 D134 -2.25438 0.00008 0.00687 0.00619 0.01329 -2.24109 D135 2.21899 0.00064 -0.00037 -0.01042 -0.01084 2.20815 D136 -0.43305 0.00036 0.00247 0.00345 0.00597 -0.42708 D137 -0.22943 -0.00112 -0.01242 0.00930 -0.00271 -0.23215 D138 -1.74106 -0.00094 -0.01812 -0.00009 -0.01828 -1.75935 D139 -0.95633 0.00167 -0.00034 0.01413 0.01395 -0.94238 D140 1.64566 0.00164 0.00321 -0.00330 0.00002 1.64568 D141 0.96948 -0.00096 0.01253 -0.01051 0.00191 0.97139 D142 -1.64109 -0.00110 -0.00097 0.00129 0.00013 -1.64095 D143 -0.53937 -0.00044 -0.00302 -0.01122 -0.01458 -0.55395 D144 2.28897 -0.00028 -0.00149 -0.00379 -0.00557 2.28339 D145 -2.37529 -0.00038 -0.00085 -0.00840 -0.00939 -2.38468 D146 0.45304 -0.00021 0.00068 -0.00097 -0.00038 0.45267 D147 0.20903 0.00072 0.01318 -0.01636 -0.00349 0.20554 D148 1.71412 0.00067 0.01147 -0.00427 0.00737 1.72149 D149 0.56063 0.00050 0.00857 0.01926 0.02800 0.58863 D150 -2.31286 0.00007 -0.00352 0.00240 -0.00077 -2.31363 D151 2.40952 0.00037 0.00649 0.01655 0.02299 2.43251 D152 -0.46397 -0.00005 -0.00561 -0.00031 -0.00578 -0.46974 D153 -0.22331 -0.00065 -0.01318 0.01444 0.00147 -0.22184 D154 -1.70904 -0.00082 -0.00966 0.00165 -0.00820 -1.71724 D155 -0.55324 -0.00054 -0.01094 -0.02021 -0.03127 -0.58451 D156 2.32064 -0.00022 0.00043 -0.00352 -0.00341 2.31724 D157 -2.39624 -0.00069 -0.00801 -0.01698 -0.02501 -2.42124 D158 0.47765 -0.00037 0.00336 -0.00029 0.00286 0.48050 D159 0.20525 0.00097 0.01150 -0.01614 -0.00485 0.20040 D160 1.69553 0.00095 0.01272 -0.00261 0.01040 1.70593 D161 0.51851 0.00033 0.00832 0.01380 0.02233 0.54084 D162 -2.29030 0.00024 -0.00071 0.00588 0.00540 -2.28490 D163 2.35798 0.00027 0.00699 0.00886 0.01593 2.37391 D164 -0.45083 0.00018 -0.00205 0.00094 -0.00100 -0.45183 D165 -0.23144 -0.00060 -0.00978 0.01919 0.00966 -0.22177 D166 -1.71472 -0.00068 -0.01076 0.00429 -0.00667 -1.72139 D167 -1.21119 0.00077 -0.00715 -0.01623 -0.02364 -1.23483 D168 1.66763 0.00096 0.00917 -0.00341 0.00563 1.67326 D169 1.15418 -0.00085 0.00077 0.00920 0.00986 1.16404 D170 -1.67619 -0.00100 -0.00605 0.00227 -0.00377 -1.67997 D171 -1.12867 0.00063 -0.01132 -0.00866 -0.02009 -1.14877 D172 1.68612 0.00073 0.00310 -0.00236 0.00063 1.68675 D173 1.18433 -0.00127 0.00574 0.01566 0.02166 1.20600 D174 -1.68072 -0.00138 -0.01008 0.00245 -0.00742 -1.68813 Item Value Threshold Converged? Maximum Force 0.002439 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.280940 0.001800 NO RMS Displacement 0.045654 0.001200 NO Predicted change in Energy=-1.175398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.347704 -0.285582 -1.735502 2 16 0 -4.598860 -0.597516 -4.347297 3 52 0 -3.342067 0.082528 3.693588 4 6 0 -4.552359 1.124473 -5.156491 5 48 0 -0.813114 -0.025919 2.314687 6 6 0 -3.411028 1.209881 -6.176592 7 48 0 -4.826060 2.544063 3.533612 8 6 0 -3.428257 2.524748 -6.932739 9 48 0 -4.879404 -2.347696 3.855786 10 8 0 -2.307607 2.653960 -7.743591 11 52 0 -2.244725 -0.304864 -2.086604 12 8 0 -4.307554 3.397553 -6.881116 13 52 0 -6.518270 2.377987 -1.230034 14 52 0 -6.570769 -2.803835 -0.832746 15 1 0 -5.527176 1.259846 -5.636371 16 52 0 0.625837 2.251762 1.249714 17 1 0 -4.455366 1.884462 -4.377349 18 52 0 0.575781 -2.438468 1.525492 19 1 0 -2.434321 1.096757 -5.691946 20 48 0 -0.990057 -2.634515 -0.969274 21 1 0 -3.484248 0.397052 -6.911206 22 48 0 -0.931374 2.109514 -1.239399 23 1 0 -2.329899 3.502965 -8.242613 24 52 0 -7.663327 2.848219 3.882812 25 52 0 -3.850555 5.035015 2.457577 26 52 0 -3.936920 -4.971163 3.129413 27 52 0 -7.717186 -2.539250 4.287721 28 48 0 -4.418026 4.081229 -0.287199 29 48 0 -8.163202 1.990686 1.086540 30 48 0 -8.209945 -2.077769 1.402885 31 48 0 -4.472162 -4.409407 0.263340 32 48 0 -1.311860 4.397895 1.289250 33 48 0 -1.388812 -4.518673 1.898626 34 52 0 -1.929372 4.764111 -1.635773 35 52 0 -2.000975 -5.312491 -0.958382 36 48 0 -8.669646 0.160129 4.016317 37 52 0 -10.220413 -0.006687 1.452865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.734876 0.000000 3 Te 5.799405 8.166873 0.000000 4 C 3.784705 1.903209 8.993017 0.000000 5 Cd 6.085554 7.683791 2.882487 8.433497 0.000000 6 C 5.070543 2.832658 9.934592 1.533147 8.965388 7 Cd 6.003546 8.487041 2.878712 8.809542 4.918773 8 C 6.212367 4.219402 10.903700 2.525754 9.942825 9 Cd 5.977803 8.392402 2.880227 9.663543 4.929539 10 O 7.347125 5.230369 11.768238 3.751178 10.515904 11 Te 3.122839 3.276940 5.896172 4.097852 4.636668 12 O 6.412857 4.739797 11.124114 2.863766 10.416049 13 Te 2.953019 4.717529 6.292809 4.566526 7.133906 14 Te 2.941506 4.594381 6.264448 6.180644 7.125570 15 H 4.199683 2.444029 9.654476 1.094933 9.332465 16 Te 7.143726 8.169601 5.140268 8.314082 2.896995 17 H 3.533372 2.486305 8.344245 1.092727 7.854865 18 Te 7.096244 8.040875 5.138637 9.145560 2.893484 19 H 5.104128 3.060045 9.483718 2.184850 8.245902 20 Cd 5.009360 5.346389 5.886982 6.659788 4.197675 21 H 5.543137 2.967348 10.610409 2.179226 9.614103 22 Cd 5.048423 5.517019 5.852731 5.424523 4.147962 23 H 8.111888 6.093900 12.457798 4.485610 11.234333 24 Te 6.837270 9.433914 5.134018 9.713826 7.592437 25 Te 6.937731 8.865194 5.129659 8.588299 5.904195 26 Te 6.900172 8.687240 5.119760 10.304938 5.905707 27 Te 6.853662 9.383913 5.135016 10.612829 7.607622 28 Cd 4.693711 6.197399 5.744036 5.698285 6.052592 29 Cd 4.590463 6.994992 5.803542 7.263880 7.720028 30 Cd 4.610188 6.949509 5.797452 8.164417 7.730109 31 Cd 4.665605 5.983689 5.763783 7.746278 6.067258 32 Cd 6.882741 8.217613 5.340877 7.922354 4.568414 33 Cd 6.840963 8.043099 5.311134 9.572242 4.548557 34 Te 6.098716 6.574616 7.232911 5.702849 6.308451 35 Te 6.088869 6.361191 7.248833 8.097419 6.330232 36 Cd 6.657130 9.332490 5.337910 10.100615 8.040850 37 Te 5.829816 8.098939 7.234669 8.780088 9.446713 6 7 8 9 10 6 C 0.000000 7 Cd 9.903051 0.000000 8 C 1.516882 10.559295 0.000000 9 Cd 10.745283 4.902647 11.926392 0.000000 10 O 2.399665 11.555518 1.389257 12.890938 0.000000 11 Te 4.514723 6.809295 5.735196 6.813714 6.384364 12 O 2.466986 10.462497 1.240007 12.190815 2.301431 13 Te 5.957169 5.058011 6.487724 7.133269 7.760946 14 Te 7.392603 7.121033 8.687871 5.005109 9.783756 15 H 2.184586 9.285977 2.772365 10.175216 4.092622 16 Te 8.516561 5.918177 9.135794 7.632451 9.468178 17 H 2.187002 7.947062 2.827531 9.266903 4.066520 18 Te 9.408889 7.618271 10.592804 5.932753 10.961873 19 H 1.096192 9.639815 2.136969 10.440397 2.578796 20 Cd 6.910618 7.861843 8.253831 6.204071 8.694555 21 H 1.098048 10.747294 2.128542 11.198582 2.677870 22 Cd 5.597669 6.175681 6.230647 7.836745 6.670454 23 H 3.270399 12.076000 1.969535 13.678504 0.985052 24 Te 11.043451 2.874810 11.619663 5.894785 12.802137 25 Te 9.453766 2.883453 9.729224 7.584058 10.588387 26 Te 11.184078 7.578428 12.557640 2.880707 13.379813 27 Te 11.920605 5.896386 13.036016 2.876850 14.176934 28 Cd 6.629000 4.138595 6.896773 7.662133 7.879642 29 Cd 8.714695 4.175033 9.328117 6.105212 10.615986 30 Cd 9.554409 6.111629 10.655061 4.145129 11.869494 31 Cd 8.612498 7.692247 10.047675 4.161991 10.894374 32 Cd 8.385030 4.563273 8.694188 8.050931 9.253380 33 Cd 10.105189 8.023097 11.478768 4.552785 12.052519 34 Te 5.953729 6.327871 5.943000 9.457151 6.473117 35 Te 8.471087 9.480747 9.957530 6.344413 10.468880 36 Cd 11.517397 4.548549 12.367110 4.547625 13.601110 37 Te 10.298368 6.319404 11.084218 6.307197 12.420401 11 12 13 14 15 11 Te 0.000000 12 O 6.399258 0.000000 13 Te 5.118064 6.153170 0.000000 14 Te 5.150890 8.953332 5.197295 0.000000 15 H 5.081697 2.758017 4.652775 6.377885 0.000000 16 Te 5.089939 9.579226 7.563289 9.038077 9.287714 17 H 3.863625 2.929188 3.795357 6.246542 1.767501 18 Te 5.055171 11.339187 9.006482 7.534451 10.110188 19 H 3.872852 3.196372 6.182949 7.479081 3.097651 20 Cd 2.872262 9.074222 7.466880 5.584949 7.585071 21 H 5.030496 3.111550 6.738331 7.531266 2.557962 22 Cd 2.876086 6.699747 5.593350 7.490604 6.416907 23 H 7.239010 2.403311 8.245258 10.614464 4.695386 24 Te 8.656622 11.288273 5.260557 7.441497 9.884377 25 Te 7.193231 9.492171 5.270197 8.925993 9.087076 26 Te 7.200326 13.053102 8.926261 5.228113 10.871677 27 Te 8.693234 13.100158 7.487472 5.253899 10.849741 28 Cd 5.215257 6.630185 2.863738 7.234365 6.148501 29 Cd 7.096955 8.962636 2.867459 5.404344 7.258120 30 Cd 7.134674 10.669231 5.444978 2.865679 8.239421 31 Cd 5.227904 10.583901 7.244683 2.860666 8.249853 32 Cd 5.863665 8.759551 6.126461 9.166456 8.693702 33 Cd 5.862664 12.176599 9.146790 6.103584 10.358259 34 Te 5.098746 5.919194 5.188082 8.914103 6.420970 35 Te 5.138933 10.782577 8.923183 5.214610 8.804164 36 Cd 8.873639 12.176321 6.088638 6.058364 10.210724 37 Te 8.730884 10.770608 5.156596 5.134974 8.595804 16 17 18 19 20 16 Te 0.000000 17 H 7.590611 0.000000 18 Te 4.698597 8.879397 0.000000 19 H 7.673673 2.536389 8.581955 0.000000 20 Cd 5.604526 6.636603 2.951972 6.189662 0.000000 21 H 9.323806 3.094493 9.782734 1.754574 7.121654 22 Cd 2.939528 4.723970 5.531752 4.807256 4.752075 23 H 10.020287 4.698662 11.796587 3.508082 9.610686 24 Te 8.717752 8.913478 10.069206 11.049259 9.906343 25 Te 5.407727 7.550363 8.735798 9.161349 8.873975 26 Te 8.747723 10.179384 5.417709 10.811745 5.562657 27 Te 10.089069 10.261196 8.741474 11.862671 8.538111 28 Cd 5.581183 4.642899 8.410137 6.484864 7.570826 29 Cd 8.794430 6.604046 9.807136 8.920038 8.779116 30 Cd 9.840699 7.950299 8.793982 9.683599 7.619967 31 Cd 8.445928 7.819786 5.564113 8.362778 4.098126 32 Cd 2.891733 6.950490 7.096115 7.803495 7.393191 33 Cd 7.093566 9.475851 2.885499 9.499628 3.454549 34 Te 4.600764 4.710548 8.255091 5.491539 7.487736 35 Te 8.306248 8.337237 4.590132 7.979529 2.862452 36 Cd 9.921443 9.549194 9.921434 11.576136 9.572996 37 Te 11.080749 8.414488 11.066916 10.624931 9.898066 21 22 23 24 25 21 H 0.000000 22 Cd 6.451286 0.000000 23 H 3.570975 7.276165 0.000000 24 Te 11.831472 8.491284 13.262732 0.000000 25 Te 10.460352 5.545069 10.915751 4.620671 0.000000 26 Te 11.394589 8.846231 14.272922 8.694622 10.029078 27 Te 12.327027 9.909960 14.917791 5.402932 8.698836 28 Cd 7.636922 4.117169 8.245197 5.425982 2.960662 29 Cd 9.401927 7.597595 11.106192 2.967216 5.454045 30 Cd 9.878313 8.802988 12.599808 5.542038 8.408826 31 Cd 8.692072 7.569130 11.812965 8.715345 9.715872 32 Cd 9.379418 3.431547 9.627757 7.033434 2.866336 33 Cd 10.303803 7.347742 12.964453 9.878139 9.881576 34 Te 7.022752 2.863563 6.738045 8.185576 4.529883 35 Te 8.380639 7.503944 11.440300 11.049732 11.052628 36 Cd 12.097737 9.555286 14.200292 2.873383 7.029781 37 Te 10.746934 9.900143 12.983842 4.538041 8.185554 26 27 28 29 30 26 Te 0.000000 27 Te 4.641798 0.000000 28 Cd 9.687647 8.697419 0.000000 29 Cd 8.396555 5.564783 4.503762 0.000000 30 Cd 5.441634 2.962778 7.427536 4.081003 0.000000 31 Cd 2.969247 5.497573 8.508638 7.433883 4.550398 32 Cd 9.902342 9.906716 3.497675 7.264753 9.462068 33 Cd 2.865735 7.047993 9.376155 9.429931 7.261655 34 Te 11.023284 11.041995 2.911765 7.345986 9.771917 35 Te 4.535907 8.239389 9.722891 9.771957 7.388527 36 Cd 7.036722 2.875324 7.209130 3.491563 3.471245 37 Te 8.181633 4.551530 7.307980 2.890642 2.886842 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.413212 0.000000 33 Cd 3.491869 8.937698 0.000000 34 Te 9.706999 3.011842 9.947575 0.000000 35 Te 2.900850 9.990912 3.027769 10.099599 0.000000 36 Cd 7.251508 8.918104 8.909902 9.928447 9.958332 37 Te 7.337663 9.939287 9.927431 10.051943 10.075953 36 37 36 Cd 0.000000 37 Te 3.000665 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.200532 -0.123987 2.862420 2 16 0 1.646818 0.953277 4.918460 3 52 0 -0.597620 0.031754 -2.879688 4 6 0 3.070738 -0.241755 5.326571 5 48 0 1.624072 1.860563 -2.711543 6 6 0 4.327516 0.536434 5.733352 7 48 0 -0.030237 -2.767820 -2.522695 8 6 0 5.439675 -0.388337 6.190333 9 48 0 -3.163693 0.960315 -1.958411 10 8 0 6.618198 0.312926 6.412478 11 52 0 2.412612 1.837902 1.857524 12 8 0 5.358081 -1.612420 6.370838 13 52 0 0.810084 -2.985289 2.460280 14 52 0 -2.530840 0.958277 3.006527 15 1 0 2.710481 -0.873576 6.145042 16 52 0 4.424577 1.120869 -2.762578 17 1 0 3.256402 -0.886403 4.464011 18 52 0 1.435336 4.700859 -2.192558 19 1 0 4.700417 1.151407 4.906075 20 48 0 1.355847 4.256549 0.724703 21 1 0 4.106418 1.230310 6.555156 22 48 0 4.380920 0.639143 0.136880 23 1 0 7.333545 -0.289464 6.721884 24 52 0 -1.891884 -4.788774 -1.677385 25 52 0 2.594694 -3.955114 -2.402803 26 52 0 -3.805231 3.682902 -1.269629 27 52 0 -5.361374 -0.687085 -1.102526 28 48 0 2.832068 -3.163507 0.440177 29 48 0 -1.528812 -4.023342 1.166321 30 48 0 -4.157512 -0.931104 1.593624 31 48 0 -2.577248 3.332171 1.410944 32 48 0 4.411710 -1.739275 -2.336517 33 48 0 -1.295948 5.065470 -1.336254 34 52 0 5.492165 -1.979588 0.464565 35 52 0 -0.942904 5.721459 1.598440 36 48 0 -4.246967 -3.330875 -0.912895 37 52 0 -4.268871 -3.778813 2.054066 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109502 0.0105993 0.0080450 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3377.0848267417 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13220 LenP2D= 32920. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44631637 A.U. after 14 cycles Convg = 0.6061D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13220 LenP2D= 32920. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 -0.000517489 0.000525104 0.001267464 2 16 -0.000593249 -0.000225393 -0.000751937 3 52 0.001353719 0.000336605 0.002295875 4 6 -0.000188475 0.000073201 0.001136121 5 48 -0.000959165 -0.000099959 -0.000663971 6 6 0.000336097 0.000386411 -0.000610865 7 48 0.000095531 -0.000808316 -0.000937962 8 6 -0.000575420 0.000232903 -0.000118401 9 48 0.000058935 0.000522901 -0.000880939 10 8 -0.000306682 -0.000262721 0.000534204 11 52 0.000133539 0.000277947 -0.000167780 12 8 0.000574060 -0.000332624 -0.000132701 13 52 -0.000114232 -0.000894995 -0.001108787 14 52 -0.000272862 0.000690701 -0.001717085 15 1 0.000081903 -0.000100062 0.000198108 16 52 -0.000556502 0.000107350 0.000003226 17 1 -0.000034290 0.000087659 -0.000324954 18 52 -0.000474913 0.000034521 -0.000034179 19 1 0.000102706 -0.000100798 -0.000001566 20 48 0.000105629 -0.000457902 0.000520132 21 1 0.000204943 -0.000034096 -0.000112349 22 48 -0.000058432 0.000126580 0.000299765 23 1 -0.000111715 -0.000093970 0.000155408 24 52 0.000045611 -0.000038437 -0.000303098 25 52 -0.000158121 -0.000354773 -0.000245972 26 52 0.000097584 0.000298107 -0.000382887 27 52 0.000062768 0.000181947 -0.000289964 28 48 0.000992328 0.000354914 0.000095568 29 48 -0.000216166 -0.000212232 0.001007134 30 48 0.000188078 -0.000084174 0.000586985 31 48 0.000553464 -0.000292529 0.000702340 32 48 -0.000119731 -0.000327970 -0.000525952 33 48 -0.000293928 -0.000100549 -0.001216475 34 52 -0.000044343 -0.000173301 0.000834416 35 52 0.000179748 0.000609667 0.001259295 36 48 -0.000372639 -0.000028973 -0.000850088 37 52 0.000801709 0.000177255 0.000481873 ------------------------------------------------------------------- Cartesian Forces: Max 0.002295875 RMS 0.000564053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001170715 RMS 0.000324856 Search for a local minimum. Step number 38 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 37 38 DE= -1.51D-03 DEPred=-1.18D-03 R= 1.29D+00 SS= 1.41D+00 RLast= 6.93D-01 DXNew= 5.0454D+00 2.0802D+00 Trust test= 1.29D+00 RLast= 6.93D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00020 0.00158 0.00246 0.00436 0.00605 Eigenvalues --- 0.00835 0.00930 0.01088 0.01191 0.01339 Eigenvalues --- 0.01393 0.01635 0.01672 0.01865 0.01932 Eigenvalues --- 0.01981 0.02025 0.02462 0.02540 0.02704 Eigenvalues --- 0.02887 0.03520 0.03650 0.03832 0.03969 Eigenvalues --- 0.04090 0.04621 0.04712 0.04824 0.05036 Eigenvalues --- 0.05178 0.05274 0.05642 0.05870 0.05981 Eigenvalues --- 0.06179 0.06302 0.06516 0.06565 0.06616 Eigenvalues --- 0.06681 0.06766 0.06985 0.07005 0.07064 Eigenvalues --- 0.07205 0.07288 0.07410 0.07515 0.07604 Eigenvalues --- 0.07629 0.07640 0.07721 0.07757 0.07804 Eigenvalues --- 0.07938 0.08157 0.08294 0.08314 0.08416 Eigenvalues --- 0.08441 0.08672 0.08831 0.08893 0.09262 Eigenvalues --- 0.09390 0.09526 0.09731 0.09880 0.10196 Eigenvalues --- 0.10380 0.10978 0.11353 0.11637 0.12260 Eigenvalues --- 0.12363 0.12432 0.13150 0.13867 0.14056 Eigenvalues --- 0.14069 0.15528 0.15842 0.16034 0.16366 Eigenvalues --- 0.16712 0.17300 0.18235 0.19225 0.20296 Eigenvalues --- 0.22029 0.22500 0.22705 0.24440 0.25639 Eigenvalues --- 0.26416 0.28637 0.30061 0.36416 0.37234 Eigenvalues --- 0.37282 0.37521 0.47494 0.54589 0.82895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 RFO step: Lambda=-2.46917308D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.50293 -1.50293 Maximum step size ( 3.000) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.16714745 RMS(Int)= 0.16474230 Iteration 2 RMS(Cart)= 0.04176883 RMS(Int)= 0.11710846 Iteration 3 RMS(Cart)= 0.03745370 RMS(Int)= 0.08214586 Iteration 4 RMS(Cart)= 0.03556790 RMS(Int)= 0.05832645 Iteration 5 RMS(Cart)= 0.03027722 RMS(Int)= 0.04273453 Iteration 6 RMS(Cart)= 0.02381422 RMS(Int)= 0.03491700 Iteration 7 RMS(Cart)= 0.01511672 RMS(Int)= 0.03342423 Iteration 8 RMS(Cart)= 0.00049146 RMS(Int)= 0.03342308 Iteration 9 RMS(Cart)= 0.00003172 RMS(Int)= 0.03342307 Iteration 10 RMS(Cart)= 0.00000233 RMS(Int)= 0.03342307 Iteration 11 RMS(Cart)= 0.00000017 RMS(Int)= 0.03342307 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.16817 -0.00007 -0.04715 -0.11936 -0.16651 5.00166 R2 10.95929 0.00071 0.45732 2.38505 2.85290 13.81219 R3 5.90131 0.00009 0.03617 0.14452 0.16755 6.06886 R4 5.58040 -0.00106 -0.02176 -0.02979 -0.06104 5.51936 R5 5.55864 -0.00107 -0.02446 -0.04293 -0.07839 5.48025 R6 3.59654 -0.00044 0.00160 0.02052 0.02212 3.61867 R7 5.44711 -0.00100 -0.01352 0.04028 0.07401 5.52112 R8 5.43998 -0.00071 -0.01037 0.03002 0.07273 5.51271 R9 5.44284 -0.00057 -0.00718 0.03556 0.08423 5.52707 R10 2.89723 0.00034 0.00313 -0.00158 0.00155 2.89878 R11 2.06912 -0.00017 -0.00143 -0.00339 -0.00482 2.06430 R12 2.06496 -0.00017 -0.00060 -0.00165 -0.00225 2.06271 R13 5.47453 -0.00034 -0.00744 0.02174 0.02434 5.49887 R14 5.46789 -0.00034 -0.00662 0.01584 0.01881 5.48670 R15 2.86649 -0.00061 -0.00346 0.00070 -0.00276 2.86373 R16 2.07150 0.00010 -0.00010 -0.00142 -0.00152 2.06998 R17 2.07501 0.00009 -0.00019 -0.00290 -0.00309 2.07192 R18 5.43260 -0.00012 -0.00217 0.01414 0.02522 5.45783 R19 5.44894 -0.00026 -0.00332 0.01378 0.02488 5.47381 R20 2.62532 -0.00077 -0.00246 0.00227 -0.00020 2.62512 R21 2.34327 -0.00065 -0.00141 -0.00051 -0.00192 2.34135 R22 5.44375 -0.00013 -0.00687 0.00772 0.01714 5.46088 R23 5.43646 -0.00011 -0.00580 0.01272 0.02154 5.45800 R24 1.86148 -0.00016 -0.00073 -0.00161 -0.00234 1.85914 R25 5.42779 0.00020 0.00393 -0.00852 -0.01361 5.41418 R26 5.43501 -0.00005 -0.00652 -0.02375 -0.03998 5.39503 R27 5.41168 0.00048 0.01273 0.01411 0.02204 5.43373 R28 5.41871 0.00027 0.00716 0.00987 0.00509 5.42380 R29 5.41535 -0.00001 -0.00821 -0.01495 -0.03293 5.38242 R30 5.40588 0.00046 0.01200 0.00844 0.01563 5.42151 R31 5.55490 -0.00062 -0.01769 -0.06367 -0.08557 5.46933 R32 5.46458 -0.00033 -0.00724 0.01607 -0.01752 5.44706 R33 5.57842 -0.00104 -0.01552 -0.05363 -0.07155 5.50687 R34 5.45280 -0.00010 0.00055 0.01955 -0.00698 5.44582 R35 5.40925 -0.00051 -0.00110 0.01552 0.01408 5.42333 R36 5.41135 -0.00026 -0.00081 0.01499 0.01349 5.42484 R37 5.60723 -0.00096 -0.01461 -0.04648 -0.06672 5.54051 R38 5.42991 0.00004 0.00382 0.01677 -0.00708 5.42283 R39 5.59484 -0.00059 -0.01791 -0.02193 -0.04039 5.55445 R40 5.41659 -0.00014 -0.00097 -0.00154 -0.02851 5.38808 R41 5.61106 -0.00097 -0.01274 -0.01310 -0.02548 5.58558 R42 5.41545 -0.00003 0.00381 0.00289 -0.01952 5.39594 R43 5.59884 -0.00078 -0.00908 -0.04193 -0.05605 5.54279 R44 5.43358 0.00007 0.00507 0.01375 -0.00883 5.42475 R45 5.50244 -0.00053 0.00110 0.01692 0.01930 5.52173 R46 5.46252 -0.00050 -0.00166 0.01722 0.01398 5.47650 R47 5.45534 -0.00026 0.00316 0.01869 0.02044 5.47578 R48 5.48181 -0.00046 0.00357 0.00925 0.01493 5.49674 A1 2.50911 0.00030 -0.02451 -0.12920 -0.14232 2.36678 A2 1.18084 0.00041 0.00454 -0.00491 0.01185 1.19269 A3 1.95507 -0.00029 0.01660 0.04663 0.04129 1.99636 A4 1.88525 -0.00047 0.03196 0.13517 0.16965 2.05489 A5 1.33050 -0.00011 -0.03025 -0.12868 -0.15628 1.17422 A6 1.49030 0.00019 -0.02202 -0.06325 -0.09478 1.39553 A7 1.48151 0.00030 -0.01638 -0.05989 -0.08522 1.39629 A8 2.00280 -0.00010 -0.01410 -0.06345 -0.09764 1.90516 A9 2.02904 -0.00004 -0.01191 -0.05029 -0.08134 1.94769 A10 2.15897 0.00034 -0.00182 0.00231 -0.02515 2.13382 A11 1.88550 -0.00117 -0.02380 -0.03064 -0.05445 1.83105 A12 1.42347 -0.00008 -0.04106 -0.29473 -0.33134 1.09213 A13 1.39385 -0.00032 -0.04594 -0.31359 -0.34582 1.04803 A14 1.38429 -0.00030 -0.04543 -0.31633 -0.34759 1.03670 A15 2.04639 -0.00001 -0.01991 -0.16735 -0.32789 1.71850 A16 2.05272 -0.00013 -0.02112 -0.16588 -0.32826 1.72446 A17 2.03696 -0.00025 -0.02323 -0.18738 -0.34542 1.69154 A18 1.92996 -0.00027 -0.00246 -0.00769 -0.01017 1.91978 A19 1.85090 -0.00010 -0.00342 -0.00326 -0.00671 1.84419 A20 1.90528 0.00035 0.00690 -0.00626 0.00065 1.90593 A21 1.94365 0.00022 -0.00100 0.00370 0.00263 1.94628 A22 1.94937 -0.00011 -0.00039 0.00385 0.00344 1.95281 A23 1.88130 -0.00008 0.00049 0.00952 0.00997 1.89127 A24 2.19206 -0.00002 0.00899 0.04659 0.05596 2.24802 A25 2.19319 0.00008 0.01060 0.04647 0.05829 2.25148 A26 1.89321 -0.00005 -0.01577 -0.06329 -0.14190 1.75130 A27 1.95143 -0.00012 -0.00098 -0.00141 -0.00244 1.94899 A28 1.94269 -0.00005 -0.00319 -0.00028 -0.00350 1.93919 A29 1.93292 0.00025 0.00618 0.00323 0.00940 1.94232 A30 1.89649 0.00008 -0.00159 -0.00460 -0.00622 1.89027 A31 1.88327 -0.00006 0.00174 0.00473 0.00644 1.88971 A32 1.85335 -0.00011 -0.00216 -0.00166 -0.00378 1.84957 A33 2.20494 0.00024 0.01407 0.08089 0.09780 2.30274 A34 2.19570 0.00006 0.01001 0.06347 0.08100 2.27671 A35 1.86275 -0.00027 -0.01695 -0.08851 -0.16697 1.69578 A36 1.94164 -0.00066 -0.00489 -0.00058 -0.00558 1.93606 A37 2.21109 0.00056 0.00351 0.00003 0.00343 2.21452 A38 2.13038 0.00010 0.00156 0.00069 0.00215 2.13253 A39 2.18902 0.00007 0.01160 0.06328 0.08466 2.27368 A40 2.20327 0.00016 0.01383 0.08218 0.10274 2.30602 A41 1.87543 -0.00022 -0.02135 -0.09823 -0.18006 1.69537 A42 1.93648 -0.00027 -0.00114 0.00005 -0.00110 1.93538 A43 1.97721 -0.00003 0.01919 0.08195 0.09895 2.07616 A44 1.99922 0.00004 0.01682 0.08717 0.10304 2.10226 A45 1.94638 -0.00015 -0.01230 -0.00306 -0.04077 1.90561 A46 1.87770 -0.00005 0.00799 0.02118 0.02917 1.90687 A47 1.81713 -0.00019 0.01030 0.01592 0.03386 1.85099 A48 1.80808 -0.00012 -0.01510 -0.02027 -0.04583 1.76225 A49 1.83418 -0.00021 0.00617 0.01669 0.02784 1.86202 A50 1.86822 -0.00005 0.00355 0.01029 0.01274 1.88096 A51 1.83684 -0.00043 -0.01788 -0.00769 -0.03617 1.80066 A52 1.58091 0.00010 0.01120 0.05130 0.08379 1.66469 A53 1.81898 0.00010 -0.00229 0.00368 -0.00342 1.81556 A54 1.25825 -0.00023 -0.00661 -0.01002 -0.02236 1.23588 A55 1.60207 0.00001 0.01373 0.05402 0.08946 1.69153 A56 1.81214 0.00025 -0.00240 0.00471 -0.00398 1.80816 A57 1.26638 -0.00033 -0.00734 -0.00658 -0.01859 1.24778 A58 2.10203 0.00013 0.00040 -0.03532 -0.04023 2.06180 A59 2.22185 0.00046 -0.00886 -0.03047 -0.03540 2.18645 A60 1.81960 -0.00058 0.00130 0.02360 0.01981 1.83942 A61 2.13171 -0.00001 0.00316 -0.03332 -0.03457 2.09714 A62 2.18742 0.00034 -0.00578 -0.02550 -0.02698 2.16044 A63 1.83069 -0.00030 0.00262 0.03088 0.03093 1.86162 A64 1.59202 0.00003 0.01040 0.06243 0.09965 1.69167 A65 1.82587 0.00005 -0.00188 0.00986 0.00553 1.83140 A66 1.28118 -0.00021 -0.00812 -0.00715 -0.02287 1.25832 A67 1.57362 0.00027 0.00912 0.05917 0.09256 1.66618 A68 1.83354 0.00000 -0.00215 0.01189 0.00602 1.83956 A69 1.28729 -0.00018 -0.00693 -0.00303 -0.01505 1.27224 A70 1.58291 0.00012 0.01340 0.06798 0.10680 1.68972 A71 1.82906 0.00020 -0.00180 0.00797 0.00331 1.83237 A72 1.28268 -0.00014 -0.00585 -0.00240 -0.01318 1.26950 A73 1.57829 0.00006 0.01385 0.06936 0.11118 1.68947 A74 1.82355 0.00011 -0.00151 0.00439 0.00087 1.82442 A75 1.27319 -0.00009 -0.00412 -0.00557 -0.01478 1.25841 A76 2.26191 -0.00026 0.00536 -0.01443 -0.02088 2.24104 A77 2.23169 0.00056 0.00045 0.02104 0.02888 2.26058 A78 1.76196 -0.00029 0.00055 0.01051 0.00976 1.77172 A79 2.24678 0.00015 0.00747 0.00108 -0.00129 2.24549 A80 2.21927 0.00016 -0.00958 -0.01192 -0.01359 2.20568 A81 1.77232 -0.00031 0.00522 0.02020 0.02592 1.79824 A82 2.24595 0.00030 0.01030 -0.00755 -0.00751 2.23844 A83 2.20636 0.00017 -0.00430 -0.00217 0.00379 2.21016 A84 1.78310 -0.00048 -0.00071 0.01899 0.01634 1.79944 A85 2.22468 0.00018 0.00628 -0.02678 -0.03234 2.19233 A86 2.26309 0.00055 0.00472 0.03620 0.04888 2.31197 A87 1.76610 -0.00074 -0.00462 0.00638 0.00053 1.76663 A88 2.44032 -0.00024 -0.00636 -0.06338 -0.11532 2.32501 A89 2.45713 -0.00062 -0.00831 -0.06192 -0.11574 2.34139 A90 1.58715 -0.00025 -0.00995 -0.03239 -0.06215 1.52500 A91 1.58200 -0.00011 -0.00461 -0.01938 -0.04199 1.54001 A92 2.44439 -0.00042 -0.00933 -0.07245 -0.12927 2.31512 A93 1.56869 0.00004 -0.00868 -0.03655 -0.06760 1.50109 D1 -1.71807 0.00006 0.01168 0.06085 0.06217 -1.65590 D2 -1.62901 0.00018 -0.01192 -0.03605 -0.04561 -1.67462 D3 0.26971 0.00026 -0.03141 -0.12227 -0.16437 0.10534 D4 2.70516 0.00000 0.01069 0.06235 0.09173 2.79689 D5 0.07808 0.00007 -0.02199 -0.09185 -0.10678 -0.02870 D6 2.16874 0.00017 -0.02196 -0.09642 -0.11412 2.05462 D7 -2.02191 0.00010 -0.02154 -0.09596 -0.10957 -2.13148 D8 -0.00672 -0.00006 -0.00049 -0.00212 -0.00311 -0.00983 D9 2.08394 0.00004 -0.00046 -0.00669 -0.01045 2.07348 D10 -2.10671 -0.00003 -0.00005 -0.00623 -0.00591 -2.11262 D11 -2.04679 0.00009 0.00206 0.01702 0.01560 -2.03119 D12 0.04387 0.00019 0.00209 0.01245 0.00826 0.05212 D13 2.13640 0.00012 0.00250 0.01291 0.01280 2.14921 D14 2.06384 -0.00018 -0.00150 -0.00524 -0.00337 2.06046 D15 -2.12869 -0.00008 -0.00148 -0.00981 -0.01071 -2.13940 D16 -0.03615 -0.00015 -0.00106 -0.00935 -0.00617 -0.04232 D17 -1.94387 -0.00009 -0.00287 0.03098 0.02208 -1.92180 D18 2.07975 0.00012 -0.01802 -0.12350 -0.15386 1.92589 D19 1.14356 -0.00014 0.00859 0.07854 0.09043 1.23399 D20 -1.11600 0.00007 -0.00655 -0.07594 -0.08550 -1.20150 D21 2.50878 0.00006 -0.02802 -0.03967 -0.05688 2.45190 D22 0.24922 0.00027 -0.04317 -0.19415 -0.23282 0.01640 D23 -0.20211 -0.00045 0.04067 0.20282 0.24237 0.04026 D24 -2.46167 -0.00024 0.02553 0.04834 0.06644 -2.39523 D25 -1.64803 -0.00046 0.02918 0.16205 0.18735 -1.46068 D26 2.72387 -0.00022 0.03866 0.16985 0.21237 2.93624 D27 0.92045 -0.00013 -0.00559 -0.00736 -0.01160 0.90885 D28 -0.99084 0.00011 0.00389 0.00045 0.01342 -0.97742 D29 -0.34554 -0.00013 0.03674 0.15499 0.18059 -0.16495 D30 -2.25682 0.00011 0.04622 0.16280 0.20561 -2.05121 D31 2.32921 0.00031 -0.04027 -0.12427 -0.17559 2.15362 D32 0.41793 0.00054 -0.03078 -0.11646 -0.15057 0.26735 D33 -2.75389 0.00010 -0.03137 -0.12309 -0.16522 -2.91911 D34 1.58222 0.00070 -0.01544 -0.12596 -0.14209 1.44012 D35 0.99284 -0.00021 -0.00755 0.00286 -0.01360 0.97924 D36 -0.95424 0.00039 0.00838 -0.00001 0.00952 -0.94471 D37 2.24782 -0.00016 -0.04832 -0.16433 -0.21172 2.03610 D38 0.30075 0.00044 -0.03239 -0.16720 -0.18860 0.11215 D39 -0.42057 -0.00059 0.03013 0.12164 0.15544 -0.26514 D40 -2.36765 0.00002 0.04605 0.11878 0.17856 -2.18908 D41 2.52078 -0.00005 0.00124 0.11130 0.11251 2.63329 D42 -1.65307 0.00000 -0.00346 0.10947 0.10605 -1.54702 D43 0.36949 0.00003 -0.00131 0.11579 0.11446 0.48395 D44 1.52476 0.00009 0.01883 0.18052 0.22104 1.74580 D45 -1.50022 -0.00008 -0.01910 -0.18106 -0.22084 -1.72106 D46 0.23422 0.00050 0.09068 0.66569 0.64298 0.87720 D47 -2.79076 0.00033 0.05275 0.30411 0.20111 -2.58965 D48 2.80219 -0.00027 -0.05273 -0.31227 -0.20739 2.59480 D49 -0.22279 -0.00044 -0.09065 -0.67385 -0.64926 -0.87206 D50 1.42323 0.00003 0.01788 0.15856 0.20617 1.62940 D51 -1.47730 -0.00013 -0.01867 -0.16612 -0.20208 -1.67938 D52 2.73117 -0.00025 -0.05102 -0.31458 -0.20378 2.52740 D53 -0.16936 -0.00040 -0.08756 -0.63926 -0.61203 -0.78139 D54 0.15801 0.00048 0.09060 0.64748 0.62377 0.78178 D55 -2.74252 0.00033 0.05405 0.32280 0.21552 -2.52700 D56 1.47921 0.00010 0.01220 0.15621 0.18542 1.66463 D57 -1.45040 0.00005 -0.01092 -0.15339 -0.19545 -1.64584 D58 0.17899 0.00033 0.08108 0.63538 0.60040 0.77939 D59 -2.75061 0.00027 0.05796 0.32577 0.21953 -2.53108 D60 2.75005 -0.00036 -0.06078 -0.33078 -0.23025 2.51980 D61 -0.17956 -0.00041 -0.08390 -0.64038 -0.61112 -0.79067 D62 3.04783 -0.00011 0.01992 0.07207 0.09199 3.13982 D63 -1.11068 -0.00012 0.01489 0.06495 0.07986 -1.03083 D64 0.94689 -0.00013 0.01415 0.06479 0.07893 1.02582 D65 0.99460 0.00004 0.02640 0.07871 0.10512 1.09972 D66 3.11928 0.00003 0.02137 0.07160 0.09298 -3.07093 D67 -1.10634 0.00003 0.02063 0.07143 0.09206 -1.01428 D68 -1.10983 0.00006 0.02674 0.06133 0.08806 -1.02176 D69 1.01485 0.00005 0.02171 0.05422 0.07592 1.09077 D70 3.07242 0.00005 0.02097 0.05405 0.07500 -3.13577 D71 -1.49229 -0.00018 -0.04655 -0.36055 -0.41165 -1.90394 D72 -0.24159 -0.00040 -0.05021 -0.35766 -0.41387 -0.65546 D73 1.54947 -0.00003 -0.01235 -0.04592 -0.05662 1.49285 D74 2.80017 -0.00025 -0.01602 -0.04303 -0.05883 2.74134 D75 1.47605 0.00016 0.04942 0.37067 0.42454 1.90059 D76 0.21114 0.00051 0.05340 0.36425 0.42296 0.63410 D77 -1.56563 0.00001 0.01535 0.05578 0.06870 -1.49693 D78 -2.83054 0.00036 0.01933 0.04936 0.06711 -2.76343 D79 3.02454 -0.00020 0.00843 0.07710 0.08553 3.11007 D80 -0.12913 -0.00009 0.01977 0.09033 0.11011 -0.01902 D81 0.87348 -0.00012 0.01426 0.08160 0.09584 0.96933 D82 -2.28019 -0.00001 0.02560 0.09483 0.12042 -2.15977 D83 -1.12894 -0.00001 0.01669 0.08343 0.10013 -1.02882 D84 2.00057 0.00011 0.02803 0.09666 0.12471 2.12528 D85 -1.42065 -0.00022 -0.04551 -0.34328 -0.39234 -1.81299 D86 -0.14372 -0.00043 -0.05100 -0.33464 -0.39072 -0.53444 D87 1.51737 -0.00006 -0.01183 -0.05570 -0.06078 1.45659 D88 2.79430 -0.00028 -0.01732 -0.04706 -0.05916 2.73514 D89 1.41382 0.00009 0.04068 0.32547 0.36609 1.77991 D90 0.13611 0.00021 0.04513 0.31298 0.35694 0.49305 D91 -1.52558 -0.00009 0.00649 0.03710 0.03881 -1.48678 D92 -2.80329 0.00003 0.01094 0.02460 0.02966 -2.77364 D93 3.12680 0.00007 0.00072 0.01099 0.01169 3.13849 D94 -0.00336 -0.00004 -0.01005 -0.00153 -0.01155 -0.01491 D95 -1.41704 -0.00019 -0.03590 -0.31834 -0.35289 -1.76993 D96 -0.14122 -0.00031 -0.03813 -0.30285 -0.33901 -0.48023 D97 1.54571 -0.00011 -0.01300 -0.04181 -0.04808 1.49763 D98 2.82153 -0.00024 -0.01524 -0.02632 -0.03420 2.78733 D99 1.44410 0.00025 0.03958 0.33542 0.37858 1.82268 D100 0.17896 0.00034 0.03997 0.32289 0.36592 0.54488 D101 -1.51678 0.00018 0.01683 0.05872 0.06826 -1.44852 D102 -2.78192 0.00027 0.01721 0.04619 0.05560 -2.72631 D103 -1.86727 -0.00003 -0.01692 -0.07461 -0.08707 -1.95435 D104 0.64209 -0.00020 -0.03130 -0.15402 -0.18233 0.45976 D105 0.41885 -0.00014 0.01247 0.11898 0.13454 0.55339 D106 2.92821 -0.00031 -0.00191 0.03956 0.03928 2.96750 D107 1.84677 -0.00004 0.02217 0.08360 0.09986 1.94664 D108 -0.68072 0.00000 0.02120 0.13274 0.14944 -0.53128 D109 -0.42799 0.00011 -0.00860 -0.10914 -0.12204 -0.55003 D110 -2.95547 0.00015 -0.00956 -0.06000 -0.07247 -3.02794 D111 -1.81939 0.00010 -0.03015 -0.07861 -0.09773 -1.91712 D112 1.02294 0.00010 0.00173 0.01420 0.02270 1.04564 D113 0.09813 -0.00018 -0.02201 -0.06162 -0.06966 0.02847 D114 2.94046 -0.00018 0.00987 0.03119 0.05078 2.99124 D115 1.84195 0.00001 0.02175 0.05888 0.06818 1.91013 D116 -0.92250 0.00003 0.00832 0.01677 0.01538 -0.90711 D117 -0.12005 0.00017 0.01473 0.03743 0.04205 -0.07800 D118 -2.88449 0.00020 0.00130 -0.00468 -0.01075 -2.89524 D119 -1.83978 0.00020 -0.02068 -0.06301 -0.06975 -1.90953 D120 0.91489 0.00006 -0.00082 -0.02282 -0.01323 0.90166 D121 0.12956 -0.00012 -0.02142 -0.04785 -0.05963 0.06993 D122 2.88423 -0.00026 -0.00156 -0.00767 -0.00311 2.88112 D123 1.84432 -0.00028 0.02633 0.08457 0.09729 1.94162 D124 -0.98971 -0.00015 -0.00377 0.00261 -0.00984 -0.99955 D125 -0.10093 0.00017 0.02569 0.06491 0.07691 -0.02402 D126 -2.93496 0.00030 -0.00440 -0.01705 -0.03022 -2.96518 D127 -0.38759 -0.00001 -0.00348 0.02131 -0.00481 -0.39240 D128 2.24599 0.00013 -0.00539 -0.03213 -0.06064 2.18535 D129 -2.21613 -0.00010 0.00208 0.03369 0.02605 -2.19008 D130 0.41745 0.00005 0.00017 -0.01975 -0.02978 0.38767 D131 0.27043 0.00016 0.00046 -0.05843 -0.07043 0.20000 D132 1.77024 0.00018 0.01155 -0.00672 0.01595 1.78619 D133 0.39414 0.00012 -0.00309 -0.03759 -0.01750 0.37664 D134 -2.24109 -0.00003 0.01166 0.03873 0.07426 -2.16683 D135 2.20815 0.00039 -0.00951 -0.04941 -0.04998 2.15817 D136 -0.42708 0.00024 0.00524 0.02691 0.04178 -0.38530 D137 -0.23215 -0.00046 -0.00238 0.05528 0.06603 -0.16611 D138 -1.75935 -0.00031 -0.01604 0.00019 -0.02727 -1.78662 D139 -0.94238 0.00082 0.01223 0.06542 0.07982 -0.86257 D140 1.64568 0.00082 0.00002 -0.01810 -0.02050 1.62518 D141 0.97139 -0.00051 0.00167 -0.04172 -0.04228 0.92911 D142 -1.64095 -0.00052 0.00012 0.01610 0.01802 -1.62294 D143 -0.55395 -0.00024 -0.01279 -0.05251 -0.08882 -0.64277 D144 2.28339 -0.00020 -0.00489 -0.02326 -0.05109 2.23230 D145 -2.38468 -0.00029 -0.00823 -0.04433 -0.06459 -2.44927 D146 0.45267 -0.00026 -0.00033 -0.01508 -0.02686 0.42581 D147 0.20554 0.00029 -0.00306 -0.07997 -0.09686 0.10868 D148 1.72149 0.00025 0.00647 -0.01763 0.00300 1.72449 D149 0.58863 0.00024 0.02456 0.09116 0.13797 0.72660 D150 -2.31363 0.00012 -0.00067 0.01426 0.03912 -2.27450 D151 2.43251 0.00017 0.02016 0.08596 0.11720 2.54972 D152 -0.46974 0.00005 -0.00507 0.00906 0.01836 -0.45139 D153 -0.22184 -0.00007 0.00129 0.07559 0.08868 -0.13316 D154 -1.71724 -0.00031 -0.00719 0.01619 -0.00531 -1.72255 D155 -0.58451 -0.00022 -0.02742 -0.09637 -0.14582 -0.73032 D156 2.31724 -0.00017 -0.00299 -0.02624 -0.05626 2.26098 D157 -2.42124 -0.00040 -0.02193 -0.08421 -0.11771 -2.53896 D158 0.48050 -0.00036 0.00251 -0.01407 -0.02816 0.45235 D159 0.20040 0.00038 -0.00425 -0.08132 -0.09651 0.10389 D160 1.70593 0.00040 0.00912 -0.01102 0.01419 1.72012 D161 0.54084 0.00013 0.01958 0.06559 0.10829 0.64912 D162 -2.28490 0.00017 0.00473 0.03523 0.06302 -2.22188 D163 2.37391 0.00024 0.01397 0.04872 0.07504 2.44895 D164 -0.45183 0.00027 -0.00088 0.01835 0.02978 -0.42205 D165 -0.22177 -0.00025 0.00848 0.08738 0.10959 -0.11219 D166 -1.72139 -0.00026 -0.00585 0.01525 -0.00642 -1.72781 D167 -1.23483 0.00039 -0.02074 -0.08537 -0.10989 -1.34472 D168 1.67326 0.00035 0.00494 -0.01715 -0.01913 1.65413 D169 1.16404 -0.00042 0.00865 0.04280 0.05043 1.21446 D170 -1.67997 -0.00046 -0.00331 0.01120 0.01115 -1.66882 D171 -1.14877 0.00033 -0.01762 -0.04387 -0.06370 -1.21246 D172 1.68675 0.00033 0.00055 -0.01591 -0.02227 1.66448 D173 1.20600 -0.00062 0.01900 0.07485 0.09885 1.30484 D174 -1.68813 -0.00059 -0.00650 0.01517 0.01715 -1.67098 Item Value Threshold Converged? Maximum Force 0.001171 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 1.867023 0.001800 NO RMS Displacement 0.190346 0.001200 NO Predicted change in Energy=-3.089220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.601413 -0.472481 -2.088563 2 16 0 -4.567074 -0.671125 -4.516739 3 52 0 -2.937730 0.229593 4.681573 4 6 0 -4.568266 1.117484 -5.200683 5 48 0 -1.013199 0.002503 2.495102 6 6 0 -3.417534 1.298157 -6.198794 7 48 0 -4.622483 2.327494 3.554418 8 6 0 -3.384632 2.702808 -6.766572 9 48 0 -4.669762 -2.023214 3.989205 10 8 0 -2.313605 2.861240 -7.636946 11 52 0 -2.390934 -0.436095 -2.016256 12 8 0 -4.171100 3.625987 -6.512990 13 52 0 -6.605418 2.187402 -1.419531 14 52 0 -6.669110 -2.880360 -0.875193 15 1 0 -5.540181 1.248626 -5.681809 16 52 0 0.485263 2.108732 1.158764 17 1 0 -4.499032 1.820183 -4.368290 18 52 0 0.444262 -2.335635 1.579214 19 1 0 -2.450228 1.095231 -5.726553 20 48 0 -1.002441 -2.692238 -0.925168 21 1 0 -3.499919 0.591870 -7.033358 22 48 0 -0.986163 1.952293 -1.328624 23 1 0 -2.294435 3.772454 -8.007365 24 52 0 -7.466926 2.806093 3.701199 25 52 0 -3.908116 4.801170 2.227390 26 52 0 -3.999320 -4.711989 3.169574 27 52 0 -7.519442 -2.423437 4.236433 28 48 0 -4.425821 3.818555 -0.493980 29 48 0 -8.121421 1.878658 0.997943 30 48 0 -8.169423 -2.053415 1.400276 31 48 0 -4.475943 -4.326299 0.278101 32 48 0 -1.373850 4.307009 1.017880 33 48 0 -1.445480 -4.485645 1.912586 34 52 0 -1.968513 4.594496 -1.871477 35 52 0 -2.008924 -5.378744 -0.847510 36 48 0 -8.644867 0.198873 3.924083 37 52 0 -10.247817 -0.035232 1.460660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.646763 0.000000 3 Te 7.309095 9.384828 0.000000 4 C 3.644266 1.914916 10.055148 0.000000 5 Cd 6.502870 7.889849 2.921651 8.550252 0.000000 6 C 4.979807 2.833517 10.943237 1.533966 9.112814 7 Cd 6.375061 8.610364 2.917201 8.838488 4.422066 8 C 6.072919 4.224138 11.720775 2.523143 9.934483 9 Cd 6.341294 8.613348 2.924799 9.712277 4.439180 10 O 7.260022 5.224118 12.611939 3.749607 10.607631 11 Te 3.211500 3.323137 6.753003 4.158721 4.737391 12 O 6.198289 4.754680 11.763288 2.858755 10.210177 13 Te 2.920720 4.681743 7.382982 4.426265 7.167360 14 Te 2.900022 4.749751 7.380560 6.253492 7.187428 15 H 3.984642 2.447401 10.733633 1.092382 9.429118 16 Te 7.365828 8.091047 5.259109 8.183110 2.909878 17 H 3.415948 2.496654 9.320282 1.091539 7.909560 18 Te 7.312601 8.065031 5.257652 9.111338 2.903435 19 H 5.061883 3.010764 10.455434 2.182458 8.417525 20 Cd 5.237495 5.448935 6.611958 6.746045 4.354307 21 H 5.477236 3.011204 11.734007 2.185482 9.865226 22 Cd 5.268545 5.465283 6.549716 5.340525 4.292237 23 H 7.999236 6.090546 13.189952 4.482927 11.231915 24 Te 6.910176 9.382680 5.302180 9.512998 7.139004 25 Te 7.021830 8.709966 5.278634 8.317548 5.610652 26 Te 6.941768 8.702318 5.275638 10.216049 5.621234 27 Te 6.891345 9.402398 5.313078 10.502700 7.158813 28 Cd 4.726278 6.029906 6.471585 5.428547 5.928141 29 Cd 4.626534 7.038927 6.569567 7.185211 7.502551 30 Cd 4.611510 7.063902 6.584045 8.160612 7.525755 31 Cd 4.660440 6.029851 6.520186 7.724013 5.970278 32 Cd 7.096887 8.100031 5.700324 7.684263 4.565198 33 Cd 7.027550 8.101304 5.668119 9.578384 4.546390 34 Te 6.238537 6.440240 7.933110 5.471009 6.408279 35 Te 6.206255 6.493770 7.930125 8.228081 6.412670 36 Cd 6.772388 9.414497 5.757269 10.036129 7.766782 37 Te 5.863210 8.270701 7.992609 8.829470 9.292452 6 7 8 9 10 6 C 0.000000 7 Cd 9.881123 0.000000 8 C 1.515420 10.401730 0.000000 9 Cd 10.788647 4.372634 11.818358 0.000000 10 O 2.393777 11.439512 1.389154 12.828747 0.000000 11 Te 4.642754 6.606788 5.779762 6.616462 6.516943 12 O 2.466855 10.160833 1.238990 11.935587 2.301826 13 Te 5.813322 5.356475 6.263383 7.122532 7.584851 14 Te 7.508227 7.136657 8.756021 5.328645 9.882191 15 H 2.185259 9.344197 2.817401 10.246515 4.102910 16 Te 8.367946 5.645891 8.839682 7.187395 9.260910 17 H 2.189268 7.939893 2.787952 9.200465 4.067432 18 Te 9.413571 7.163667 10.473705 5.662059 10.933935 19 H 1.095386 9.611118 2.130506 10.442556 2.605197 20 Cd 7.040387 7.639968 8.300805 6.168297 8.809553 21 H 1.096415 10.787657 2.130851 11.388770 2.630912 22 Cd 5.482519 6.099812 5.990593 7.592948 6.510239 23 H 3.264112 11.882026 1.967800 13.533278 0.983813 24 Te 10.801912 2.888158 11.236104 5.588316 12.454448 25 Te 9.138509 2.896618 9.250326 7.089168 10.178945 26 Te 11.145701 7.077483 12.413060 2.889775 13.303244 27 Te 11.813969 5.606145 12.823461 2.888248 14.000202 28 Cd 6.317749 4.318734 6.455570 7.367816 7.509984 29 Cd 8.617224 4.356557 9.132584 6.007180 10.452631 30 Cd 9.568665 6.034358 10.593078 4.353285 11.837052 31 Cd 8.643200 7.418132 10.011330 4.371963 10.907997 32 Cd 8.081474 4.572321 8.198440 7.730687 8.824931 33 Cd 10.155582 7.694662 11.435119 4.557621 12.079897 34 Te 5.629493 6.451604 5.435608 9.243291 6.030249 35 Te 8.671875 9.251689 10.111347 6.460143 10.681133 36 Cd 11.445788 4.565879 12.174969 4.554488 13.447322 37 Te 10.348812 6.450634 11.058369 6.438968 12.414012 11 12 13 14 15 11 Te 0.000000 12 O 6.315863 0.000000 13 Te 5.000069 5.825698 0.000000 14 Te 5.057593 8.964227 5.097310 0.000000 15 H 5.117844 2.866547 4.492555 6.436347 0.000000 16 Te 4.982911 9.101625 7.545299 8.956175 9.156374 17 H 3.881615 2.822802 3.642374 6.245483 1.770876 18 Te 4.957216 11.060121 8.896535 7.544595 10.068910 19 H 4.014322 3.159844 6.083493 7.559100 3.094082 20 Cd 2.865059 9.010223 7.446383 5.670011 7.664668 21 H 5.240026 3.150736 6.610968 7.747461 2.533906 22 Cd 2.854928 6.310525 5.624906 7.473688 6.339120 23 H 7.322198 2.403431 8.030973 10.689508 4.723640 24 Te 8.304624 10.764030 5.229421 7.342726 9.704581 25 Te 6.909364 8.822951 5.235193 8.732411 8.822677 26 Te 6.911079 12.779022 8.686382 5.181003 10.781938 27 Te 8.327499 12.781120 7.354264 5.201976 10.759788 28 Cd 4.955818 6.027474 2.875404 7.074823 5.895753 29 Cd 6.876189 8.664428 2.870151 5.316587 7.188799 30 Cd 6.905024 10.529101 5.327471 2.848251 8.244533 31 Cd 4.974437 10.461869 7.060093 2.868939 8.230002 32 Cd 5.721668 8.062407 6.148415 9.125885 8.461552 33 Cd 5.720886 12.009076 9.069593 6.134734 10.359695 34 Te 5.050371 5.228101 5.243972 8.886038 6.202442 35 Te 5.093297 10.856235 8.871388 5.287724 8.930972 36 Cd 8.648843 11.861374 6.055395 6.034761 10.149592 37 Te 8.601177 10.672868 5.148074 5.134014 8.650144 16 17 18 19 20 16 Te 0.000000 17 H 7.448139 0.000000 18 Te 4.464399 8.779509 0.000000 19 H 7.553270 2.562818 8.574564 0.000000 20 Cd 5.441079 6.666572 2.914111 6.284450 0.000000 21 H 9.235443 3.099931 9.914799 1.750132 7.371075 22 Cd 2.894247 4.647286 5.374753 4.713790 4.662050 23 H 9.721759 4.681290 11.692378 3.520496 9.675691 24 Te 8.377804 8.654309 9.670941 10.815582 9.665634 25 Te 5.262410 7.262125 8.384350 8.895203 8.633234 26 Te 8.406966 9.986910 5.284102 10.736134 5.461464 27 Te 9.699891 10.058450 8.395779 11.719174 8.317792 28 Cd 5.456537 4.359945 8.117259 6.220875 7.368573 29 Cd 8.611261 6.474687 9.563947 8.831480 8.675905 30 Cd 9.606528 7.858300 8.620165 9.665136 7.561839 31 Cd 8.173050 7.705110 5.464802 8.339807 4.022838 32 Cd 2.882459 6.705363 6.909801 7.547284 7.273434 33 Cd 6.912439 9.409412 2.881806 9.513787 3.386065 34 Te 4.624111 4.509370 8.108975 5.228625 7.411160 35 Te 8.142996 8.391726 4.600828 8.118630 2.869904 36 Cd 9.729019 9.411697 9.722881 11.502686 9.501601 37 Te 10.949279 8.394506 10.937389 10.664726 9.911046 21 22 23 24 25 21 H 0.000000 22 Cd 6.380729 0.000000 23 H 3.538078 7.044866 0.000000 24 Te 11.656356 8.247932 12.836626 0.000000 25 Te 10.180682 5.412869 10.412129 4.337922 0.000000 26 Te 11.510002 8.586359 14.135642 8.296293 9.560137 27 Te 12.339239 9.633307 14.683335 5.257111 8.323032 28 Cd 7.350663 4.001351 7.809986 5.279482 2.939287 29 Cd 9.354993 7.505348 10.892006 2.931909 5.273003 30 Cd 9.996398 8.665553 12.528365 5.422413 8.113457 31 Cd 8.865576 7.360764 11.789729 8.457813 9.350553 32 Cd 9.118381 3.346801 9.087809 6.824846 2.851248 33 Cd 10.489604 7.222427 12.935313 9.624261 9.612939 34 Te 6.709042 2.870704 6.199282 8.030295 4.539326 35 Te 8.725595 7.417655 11.622798 10.838454 10.802434 36 Cd 12.111583 9.450987 13.980626 2.869638 6.818850 37 Te 10.866265 9.874644 12.938247 4.563606 8.010647 26 27 28 29 30 26 Te 0.000000 27 Te 4.332080 0.000000 28 Cd 9.293746 8.420793 0.000000 29 Cd 8.071204 5.418323 4.432437 0.000000 30 Cd 5.252446 2.933117 7.216841 3.952895 0.000000 31 Cd 2.955764 5.343422 8.181520 7.232509 4.479629 32 Cd 9.636660 9.665727 3.440761 7.171262 9.315634 33 Cd 2.855408 6.822461 9.145148 9.268718 7.168655 34 Te 10.777154 10.833778 2.921976 7.312156 9.661800 35 Te 4.532461 8.058915 9.516127 9.666344 7.352693 36 Cd 6.801981 2.870653 7.100826 3.414377 3.415911 37 Te 7.989754 4.566451 7.250374 2.898041 2.897660 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.203492 0.000000 33 Cd 3.446830 8.838348 0.000000 34 Te 9.512543 2.963892 9.850973 0.000000 35 Te 2.908749 9.884169 2.955202 10.025750 0.000000 36 Cd 7.151943 8.842538 8.821678 9.873384 9.895132 37 Te 7.288774 9.889307 9.873781 10.054073 10.087622 36 37 36 Cd 0.000000 37 Te 2.948340 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.228608 -0.282962 3.279244 2 16 0 1.974708 0.698148 5.009536 3 52 0 -0.824984 0.226638 -3.935541 4 6 0 3.310655 -0.662300 5.186535 5 48 0 1.388065 1.750186 -2.787821 6 6 0 4.664421 -0.026813 5.527896 7 48 0 -0.234633 -2.362972 -2.729114 8 6 0 5.751018 -1.072219 5.679329 9 48 0 -2.929670 1.015554 -2.064083 10 8 0 6.977470 -0.477808 5.948107 11 52 0 2.373811 1.628241 1.844274 12 8 0 5.621598 -2.299928 5.574085 13 52 0 0.733987 -3.050382 2.494014 14 52 0 -2.429168 0.876670 3.239187 15 1 0 2.961318 -1.316100 5.988912 16 52 0 4.224216 1.100295 -2.752102 17 1 0 3.355229 -1.243883 4.263913 18 52 0 1.487414 4.557897 -2.055137 19 1 0 4.974406 0.681713 4.752156 20 48 0 1.512175 4.166423 0.832454 21 1 0 4.610016 0.549815 6.458845 22 48 0 4.337165 0.534080 0.083971 23 1 0 7.681899 -1.157123 6.049097 24 52 0 -1.947937 -4.477577 -1.762421 25 52 0 2.277046 -3.779595 -2.455175 26 52 0 -3.603599 3.615883 -0.998762 27 52 0 -5.190502 -0.415014 -0.975923 28 48 0 2.677260 -3.095072 0.375137 29 48 0 -1.617260 -3.921093 1.097136 30 48 0 -4.061013 -0.871613 1.692213 31 48 0 -2.322189 3.256448 1.640430 32 48 0 4.281748 -1.754444 -2.357475 33 48 0 -1.156424 5.086657 -1.037622 34 52 0 5.427339 -2.107892 0.353125 35 52 0 -0.717919 5.675771 1.824873 36 48 0 -4.318139 -3.146666 -0.842834 37 52 0 -4.348950 -3.733090 2.046433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0110185 0.0105953 0.0084246 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3400.2173378861 Hartrees. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. Warning! Te atom 25 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13240 LenP2D= 33101. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44206638 A.U. after 17 cycles Convg = 0.5856D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13240 LenP2D= 33101. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000478965 0.001249885 0.005486946 2 16 0.001325822 0.001159931 -0.002505439 3 52 -0.003077566 -0.000927803 -0.007485282 4 6 0.001327556 -0.003846160 0.000399961 5 48 0.002043109 0.000291473 0.001804505 6 6 -0.001273920 0.000632459 0.000639106 7 48 0.000408339 0.001202832 0.001850000 8 6 0.001512221 0.000164016 0.000824275 9 48 0.000492349 -0.000416260 0.001961725 10 8 -0.000799637 -0.000775077 -0.000062033 11 52 -0.001436462 -0.000815363 -0.001634412 12 8 -0.000613340 -0.000036487 -0.000754524 13 52 -0.000731321 0.002113696 -0.000353250 14 52 0.000075824 -0.002975059 -0.002894139 15 1 -0.001084865 0.000997794 -0.000207169 16 52 0.000818523 0.001004242 0.001969460 17 1 0.000156834 0.000582961 -0.000338836 18 52 0.000479047 -0.000976799 0.001410185 19 1 0.000984552 0.000116546 0.000578601 20 48 -0.000431960 -0.000034467 -0.001567422 21 1 -0.000387511 -0.000540016 -0.000397678 22 48 -0.000060513 0.000147326 -0.002546778 23 1 0.000274554 0.001003307 -0.000249484 24 52 -0.000643647 -0.000933275 0.001350583 25 52 0.000678628 -0.000173970 0.000346317 26 52 0.001660633 -0.000134191 -0.000486202 27 52 -0.000824109 0.001591520 0.001256655 28 48 -0.001348546 0.000118749 -0.001731504 29 48 0.000048120 0.000738084 -0.001923406 30 48 -0.000738123 -0.000457628 0.000181004 31 48 -0.001195393 -0.000178292 0.000202280 32 48 0.001486602 0.001699338 0.002416396 33 48 0.001208002 -0.000728349 0.003206065 34 52 -0.000460989 -0.000737678 -0.000539442 35 52 -0.000529823 0.000001248 -0.002104733 36 48 -0.000211978 0.000101109 0.003219769 37 52 0.000390022 -0.000229644 -0.001322101 ------------------------------------------------------------------- Cartesian Forces: Max 0.007485282 RMS 0.001543415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003754478 RMS 0.000865799 Search for a local minimum. Step number 39 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 38 39 DE= 4.25D-03 DEPred=-3.09D-03 R=-1.38D+00 Trust test=-1.38D+00 RLast= 3.90D+00 DXMaxT set to 1.50D+00 ITU= -1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00155 0.00192 0.00248 0.00441 0.00731 Eigenvalues --- 0.00861 0.00937 0.01162 0.01253 0.01313 Eigenvalues --- 0.01400 0.01575 0.01799 0.01823 0.01827 Eigenvalues --- 0.01966 0.02185 0.02506 0.02573 0.02967 Eigenvalues --- 0.03339 0.03677 0.03895 0.04159 0.04383 Eigenvalues --- 0.04609 0.04738 0.04839 0.04959 0.05146 Eigenvalues --- 0.05202 0.05311 0.05628 0.05660 0.05914 Eigenvalues --- 0.06093 0.06169 0.06218 0.06396 0.06540 Eigenvalues --- 0.06650 0.06810 0.06920 0.06995 0.07031 Eigenvalues --- 0.07174 0.07187 0.07308 0.07396 0.07479 Eigenvalues --- 0.07566 0.07625 0.07702 0.07745 0.07814 Eigenvalues --- 0.07849 0.08146 0.08213 0.08313 0.08365 Eigenvalues --- 0.08475 0.08669 0.08822 0.08959 0.09014 Eigenvalues --- 0.09149 0.09355 0.09560 0.09660 0.09915 Eigenvalues --- 0.10350 0.10691 0.11004 0.11538 0.11584 Eigenvalues --- 0.11625 0.11960 0.12735 0.12874 0.13096 Eigenvalues --- 0.13206 0.13987 0.14192 0.14911 0.15831 Eigenvalues --- 0.16714 0.17163 0.18085 0.19130 0.19947 Eigenvalues --- 0.22004 0.22494 0.22696 0.24418 0.25640 Eigenvalues --- 0.26411 0.28641 0.30065 0.36345 0.37233 Eigenvalues --- 0.37281 0.37521 0.47491 0.54580 0.82896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 RFO step: Lambda=-1.47076931D-03. DidBck=T Rises=T RFO-DIIS coefs: 0.16981 1.00018 -0.16999 Iteration 1 RMS(Cart)= 0.14824135 RMS(Int)= 0.12042438 Iteration 2 RMS(Cart)= 0.03483670 RMS(Int)= 0.07994579 Iteration 3 RMS(Cart)= 0.03249927 RMS(Int)= 0.05135133 Iteration 4 RMS(Cart)= 0.02973791 RMS(Int)= 0.02942515 Iteration 5 RMS(Cart)= 0.02322209 RMS(Int)= 0.01281433 Iteration 6 RMS(Cart)= 0.01632065 RMS(Int)= 0.00446724 Iteration 7 RMS(Cart)= 0.00011431 RMS(Int)= 0.00446664 Iteration 8 RMS(Cart)= 0.00000072 RMS(Int)= 0.00446664 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.00166 0.00251 0.12910 0.01060 0.13969 5.14135 R2 13.81219 -0.00357 -2.27979 -0.02743 -2.31682 11.49537 R3 6.06886 0.00063 -0.13208 0.00353 -0.12418 5.94468 R4 5.51936 0.00278 0.04645 -0.00622 0.04401 5.56337 R5 5.48025 0.00269 0.06034 -0.00484 0.05928 5.53953 R6 3.61867 -0.00174 -0.01806 -0.00297 -0.02102 3.59764 R7 5.52112 0.00012 -0.06406 -0.00938 -0.08158 5.43955 R8 5.51271 0.00009 -0.06239 -0.00604 -0.07745 5.43526 R9 5.52707 -0.00012 -0.07132 -0.00733 -0.08788 5.43919 R10 2.89878 -0.00052 -0.00068 0.00078 0.00011 2.89888 R11 2.06430 0.00117 0.00372 0.00016 0.00388 2.06818 R12 2.06271 0.00013 0.00175 -0.00062 0.00113 2.06384 R13 5.49887 0.00072 -0.02165 -0.00199 -0.02551 5.47336 R14 5.48670 0.00099 -0.01690 -0.00136 -0.02017 5.46653 R15 2.86373 0.00043 0.00162 -0.00123 0.00039 2.86412 R16 2.06998 0.00110 0.00124 0.00034 0.00159 2.07157 R17 2.07192 0.00068 0.00253 0.00037 0.00289 2.07482 R18 5.45783 0.00089 -0.02136 -0.00023 -0.02388 5.43395 R19 5.47381 0.00042 -0.02130 -0.00238 -0.02647 5.44735 R20 2.62512 -0.00018 -0.00032 -0.00119 -0.00150 2.62362 R21 2.34135 0.00021 0.00132 -0.00040 0.00092 2.34228 R22 5.46088 0.00104 -0.01556 -0.00157 -0.02001 5.44087 R23 5.45800 0.00101 -0.01901 0.00011 -0.02139 5.43660 R24 1.85914 0.00103 0.00180 -0.00006 0.00174 1.86088 R25 5.41418 0.00069 0.01206 0.00249 0.01743 5.43161 R26 5.39503 0.00140 0.03193 0.00159 0.03622 5.43125 R27 5.43373 -0.00015 -0.01583 0.00607 -0.00769 5.42603 R28 5.42380 -0.00004 -0.00284 0.00464 0.00494 5.42874 R29 5.38242 0.00193 0.02575 0.00580 0.03435 5.41677 R30 5.42151 0.00026 -0.01065 0.00767 -0.00085 5.42066 R31 5.46933 0.00375 0.06761 -0.00074 0.06889 5.53823 R32 5.44706 0.00009 0.01315 0.00000 0.01596 5.46302 R33 5.50687 0.00358 0.05639 -0.00443 0.05414 5.56102 R34 5.44582 -0.00035 0.00590 0.00101 0.00982 5.45565 R35 5.42333 0.00025 -0.01190 -0.00187 -0.01313 5.41020 R36 5.42484 0.00006 -0.01136 -0.00125 -0.01197 5.41287 R37 5.54051 0.00266 0.05256 -0.00585 0.04939 5.58990 R38 5.42283 -0.00047 0.00662 0.00146 0.01105 5.43388 R39 5.55445 0.00245 0.03006 -0.00302 0.02880 5.58325 R40 5.38808 -0.00003 0.02348 0.00042 0.02666 5.41473 R41 5.58558 0.00211 0.01868 -0.00600 0.01443 5.60001 R42 5.39594 -0.00063 0.01694 0.00031 0.02007 5.41601 R43 5.54279 0.00257 0.04477 -0.00352 0.04373 5.58652 R44 5.42475 -0.00069 0.00831 0.00114 0.01242 5.43717 R45 5.52173 -0.00012 -0.01581 -0.00492 -0.02067 5.50107 R46 5.47650 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2.93259 D107 1.94664 -0.00057 -0.07861 -0.01009 -0.08701 1.85963 D108 -0.53128 -0.00015 -0.11995 -0.00921 -0.12782 -0.65909 D109 -0.55003 -0.00064 0.09965 0.00119 0.10147 -0.44856 D110 -3.02794 -0.00022 0.05831 0.00207 0.06067 -2.96728 D111 -1.91712 0.00070 0.07529 0.00927 0.08149 -1.83563 D112 1.04564 -0.00016 -0.01851 0.00601 -0.01526 1.03038 D113 0.02847 0.00031 0.05356 -0.00006 0.05161 0.08008 D114 2.99124 -0.00056 -0.04024 -0.00331 -0.04515 2.94609 D115 1.91013 -0.00045 -0.05239 -0.00830 -0.05841 1.85173 D116 -0.90711 0.00024 -0.01116 -0.00595 -0.01497 -0.92208 D117 -0.07800 -0.00033 -0.03205 -0.00040 -0.03157 -0.10957 D118 -2.89524 0.00035 0.00918 0.00195 0.01187 -2.88337 D119 -1.90953 0.00047 0.05389 0.01168 0.06301 -1.84652 D120 0.90166 -0.00006 0.01082 0.00982 0.01829 0.91996 D121 0.06993 0.00031 0.04535 -0.00124 0.04311 0.11304 D122 2.88112 -0.00022 0.00228 -0.00310 -0.00161 2.87951 D123 1.94162 -0.00104 -0.07567 -0.01292 -0.08537 1.85625 D124 -0.99955 -0.00044 0.00743 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-0.01494 -0.00071 -0.01599 -1.63892 D143 -0.64277 0.00085 0.07126 -0.00052 0.07525 -0.56753 D144 2.23230 0.00005 0.04147 -0.00317 0.04228 2.27458 D145 -2.44927 -0.00002 0.05203 -0.00418 0.04922 -2.40004 D146 0.42581 -0.00083 0.02224 -0.00683 0.01626 0.44206 D147 0.10868 -0.00066 0.07982 -0.00162 0.08208 0.19076 D148 1.72449 -0.00149 -0.00123 -0.00439 -0.00806 1.71643 D149 0.72660 -0.00075 -0.10978 0.00176 -0.11205 0.61455 D150 -2.27450 0.00004 -0.03261 0.00391 -0.03298 -2.30748 D151 2.54972 -0.00014 -0.09339 0.00331 -0.09130 2.45841 D152 -0.45139 0.00065 -0.01622 0.00546 -0.01223 -0.46361 D153 -0.13316 0.00088 -0.07337 0.00742 -0.06930 -0.20247 D154 -1.72255 0.00122 0.00301 0.00554 0.01114 -1.71141 D155 -0.73032 0.00101 0.11574 -0.00250 0.11715 -0.61317 D156 2.26098 0.00027 0.04613 -0.00233 0.04783 2.30881 D157 -2.53896 0.00031 0.09347 -0.00679 0.08806 -2.45089 D158 0.45235 -0.00042 0.02386 -0.00662 0.01874 0.47109 D159 0.10389 -0.00079 0.07929 -0.00301 0.07954 0.18343 D160 1.72012 -0.00130 -0.01002 -0.00305 -0.01577 1.70435 D161 0.64912 -0.00099 -0.08610 0.00060 -0.08968 0.55944 D162 -2.22188 -0.00025 -0.05140 0.00274 -0.05237 -2.27425 D163 2.44895 0.00012 -0.05959 0.00528 -0.05574 2.39321 D164 -0.42205 0.00086 -0.02489 0.00742 -0.01844 -0.44049 D165 -0.11219 0.00052 -0.08933 0.00369 -0.08920 -0.20139 D166 -1.72781 0.00154 0.00420 0.00384 0.01074 -1.71707 D167 -1.34472 -0.00038 0.08721 0.00063 0.08870 -1.25602 D168 1.65413 -0.00102 0.01684 -0.00229 0.01580 1.66994 D169 1.21446 0.00101 -0.04019 0.00110 -0.03887 1.17559 D170 -1.66882 0.00136 -0.00989 0.00237 -0.00823 -1.67706 D171 -1.21246 -0.00099 0.04947 -0.00414 0.04546 -1.16701 D172 1.66448 -0.00120 0.01860 -0.00446 0.01528 1.67976 D173 1.30484 0.00113 -0.07838 0.00403 -0.07504 1.22981 D174 -1.67098 0.00154 -0.01550 0.00298 -0.01397 -1.68495 Item Value Threshold Converged? Maximum Force 0.003754 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 1.514986 0.001800 NO RMS Displacement 0.156216 0.001200 NO Predicted change in Energy=-1.041228D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.403409 -0.318539 -1.796833 2 16 0 -4.612968 -0.612930 -4.383464 3 52 0 -3.258694 0.104702 3.879877 4 6 0 -4.560761 1.126055 -5.156525 5 48 0 -0.837442 -0.024454 2.328580 6 6 0 -3.413831 1.227889 -6.170135 7 48 0 -4.794216 2.510299 3.522272 8 6 0 -3.423117 2.557446 -6.897674 9 48 0 -4.842559 -2.298615 3.874656 10 8 0 -2.290108 2.702296 -7.686881 11 52 0 -2.270749 -0.330402 -2.083673 12 8 0 -4.300765 3.430695 -6.838703 13 52 0 -6.542243 2.345269 -1.273023 14 52 0 -6.600111 -2.824014 -0.856858 15 1 0 -5.532831 1.268605 -5.638756 16 52 0 0.605741 2.231694 1.225842 17 1 0 -4.467075 1.872813 -4.365111 18 52 0 0.559077 -2.428510 1.529626 19 1 0 -2.440033 1.103352 -5.682366 20 48 0 -0.988174 -2.646212 -0.964061 21 1 0 -3.481919 0.430272 -6.921571 22 48 0 -0.938450 2.079490 -1.260385 23 1 0 -2.304222 3.562130 -8.166665 24 52 0 -7.631078 2.842054 3.855103 25 52 0 -3.859886 4.997902 2.404995 26 52 0 -3.943455 -4.930852 3.131246 27 52 0 -7.682045 -2.519450 4.281168 28 48 0 -4.420300 4.035043 -0.331438 29 48 0 -8.154576 1.975531 1.075693 30 48 0 -8.198612 -2.081248 1.403564 31 48 0 -4.478193 -4.393715 0.266413 32 48 0 -1.315971 4.391391 1.234142 33 48 0 -1.390946 -4.526300 1.892232 34 52 0 -1.937755 4.730357 -1.683345 35 52 0 -2.007201 -5.321567 -0.939901 36 48 0 -8.674961 0.167027 4.006592 37 52 0 -10.217160 -0.014502 1.453367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.720684 0.000000 3 Te 6.083089 8.404276 0.000000 4 C 3.752924 1.903790 9.186681 0.000000 5 Cd 6.160647 7.723498 2.878483 8.438813 0.000000 6 C 5.047339 2.831738 10.113771 1.534022 8.968517 7 Cd 6.055272 8.502239 2.876214 8.791596 4.848291 8 C 6.181539 4.217616 11.054347 2.524819 9.923491 9 Cd 6.033327 8.431535 2.878295 9.662815 4.858304 10 O 7.315105 5.224842 11.894350 3.747413 10.481166 11 Te 3.145788 3.294670 6.060469 4.099737 4.649295 12 O 6.379109 4.740946 11.271030 2.865081 10.390945 13 Te 2.944009 4.706154 6.508011 4.527068 7.150655 14 Te 2.931391 4.612437 6.494544 6.184588 7.154921 15 H 4.158864 2.441737 9.855494 1.094435 9.337940 16 Te 7.193757 8.172584 5.147996 8.285517 2.896379 17 H 3.503540 2.490088 8.518581 1.092136 7.847251 18 Te 7.146226 8.062941 5.149390 9.140694 2.892764 19 H 5.089277 3.058499 9.649042 2.185065 8.247150 20 Cd 5.060224 5.381977 6.015524 6.676086 4.211629 21 H 5.524109 2.968085 10.808659 2.182521 9.631475 22 Cd 5.096487 5.523118 5.975418 5.404635 4.161424 23 H 8.077086 6.088846 12.569169 4.481894 11.187725 24 Te 6.848083 9.429734 5.158629 9.673725 7.529982 25 Te 6.949990 8.839216 5.145883 8.524026 5.862172 26 Te 6.905856 8.692730 5.136745 10.283692 5.862110 27 Te 6.854070 9.387752 5.158802 10.587831 7.542294 28 Cd 4.697612 6.169253 5.876401 5.635903 6.032585 29 Cd 4.591631 7.003250 5.944166 7.244147 7.688310 30 Cd 4.600309 6.964373 5.942499 8.158157 7.698889 31 Cd 4.660480 5.994485 5.897462 7.738406 6.049632 32 Cd 6.933786 8.214068 5.399054 7.876021 4.574545 33 Cd 6.885806 8.067233 5.374513 9.575062 4.556686 34 Te 6.124948 6.557295 7.354659 5.651029 6.317788 35 Te 6.107279 6.389007 7.364841 8.116182 6.333301 36 Cd 6.679712 9.354205 5.418108 10.090049 8.017424 37 Te 5.816221 8.113795 7.370373 8.774189 9.420467 6 7 8 9 10 6 C 0.000000 7 Cd 9.873844 0.000000 8 C 1.515626 10.509872 0.000000 9 Cd 10.741290 4.822050 11.901228 0.000000 10 O 2.395235 11.487059 1.388358 12.852752 0.000000 11 Te 4.520407 6.772303 5.730813 6.781574 6.371309 12 O 2.466980 10.413474 1.239479 12.161192 2.300589 13 Te 5.917534 5.106632 6.435112 7.138149 7.703616 14 Te 7.402783 7.133929 8.691654 5.074668 9.785982 15 H 2.184990 9.274254 2.774324 10.183641 4.094574 16 Te 8.477326 5.874585 9.073551 7.564647 9.383178 17 H 2.187090 7.919862 2.823552 9.243135 4.057263 18 Te 9.404231 7.551173 10.570573 5.890136 10.926437 19 H 1.096226 9.604532 2.134904 10.425074 2.568498 20 Cd 6.927891 7.823218 8.259222 6.195990 8.688951 21 H 1.097946 10.729515 2.128121 11.218586 2.677351 22 Cd 5.564025 6.158436 6.179080 7.796057 6.596568 23 H 3.265891 11.997403 1.967652 13.630293 0.984736 24 Te 10.995277 2.875522 11.550331 5.848307 12.718604 25 Te 9.377890 2.882611 9.627370 7.507643 10.468045 26 Te 11.168091 7.499828 12.526954 2.879187 13.342802 27 Te 11.894954 5.849261 12.995377 2.876926 14.127059 28 Cd 6.556178 4.161219 6.803905 7.614772 7.772803 29 Cd 8.691125 4.190912 9.289775 6.088675 10.568958 30 Cd 9.550154 6.095994 10.641118 4.173325 11.850271 31 Cd 8.611878 7.639758 10.037727 4.188273 10.880992 32 Cd 8.320582 4.568613 8.598247 8.010325 9.131628 33 Cd 10.109625 7.984548 11.470468 4.561383 12.034139 34 Te 5.880252 6.339280 5.840982 9.419963 6.346623 35 Te 8.498783 9.434859 9.978913 6.352751 10.487333 36 Cd 11.505246 4.559131 12.336895 4.558959 13.562125 37 Te 10.293036 6.329558 11.068596 6.321878 12.400132 11 12 13 14 15 11 Te 0.000000 12 O 6.393523 0.000000 13 Te 5.105099 6.097473 0.000000 14 Te 5.144565 8.954934 5.186331 0.000000 15 H 5.082974 2.762696 4.608443 6.383977 0.000000 16 Te 5.078526 9.515687 7.573038 9.045559 9.259175 17 H 3.857844 2.928023 3.753737 6.238418 1.767222 18 Te 5.046375 11.312705 9.004029 7.556831 10.107705 19 H 3.877486 3.196243 6.149211 7.484382 3.097517 20 Cd 2.874283 9.078187 7.473822 5.615776 7.604766 21 H 5.044880 3.111256 6.703648 7.556073 2.560206 22 Cd 2.874092 6.651958 5.610106 7.500772 6.398125 23 H 7.221892 2.401446 8.183146 10.614649 4.698350 24 Te 8.606200 11.215836 5.265932 7.441089 9.849454 25 Te 7.145931 9.385973 5.268711 8.906789 9.022657 26 Te 7.152444 13.017028 8.893436 5.234649 10.856902 27 Te 8.636276 13.057136 7.470854 5.259530 10.833899 28 Cd 5.171848 6.536362 2.871334 7.216253 6.087571 29 Cd 7.065292 8.922277 2.872767 5.402476 7.242729 30 Cd 7.096890 10.654093 5.431549 2.866430 8.241492 31 Cd 5.187121 10.570504 7.214158 2.868490 8.248949 32 Cd 5.849344 8.660414 6.147065 9.184578 8.646989 33 Cd 5.847002 12.165938 9.152768 6.131123 10.365902 34 Te 5.087478 5.818132 5.201761 8.915669 6.368168 35 Te 5.127318 10.800851 8.913918 5.228717 8.828345 36 Cd 8.851706 12.141068 6.096519 6.074906 10.203881 37 Te 8.703786 10.753210 5.148469 5.129673 8.595785 16 17 18 19 20 16 Te 0.000000 17 H 7.557844 0.000000 18 Te 4.670329 8.860671 0.000000 19 H 7.633691 2.536953 8.572137 0.000000 20 Cd 5.579446 6.640141 2.942763 6.199155 0.000000 21 H 9.291632 3.096279 9.794131 1.753337 7.153701 22 Cd 2.930703 4.704596 5.508976 4.770903 4.735245 23 H 9.922557 4.688661 11.751779 3.497968 9.599635 24 Te 8.667800 8.861279 10.013258 10.996970 9.872871 25 Te 5.383692 7.481256 8.685914 9.087845 8.833445 26 Te 8.696426 10.137030 5.394413 10.786642 5.542996 27 Te 10.029746 10.216953 8.688806 11.826892 8.505081 28 Cd 5.562219 4.576892 8.368708 6.414725 7.537829 29 Cd 8.765348 6.573474 9.773913 8.893147 8.768034 30 Cd 9.805596 7.926953 8.765478 9.670228 7.610207 31 Cd 8.406125 7.792336 5.552641 8.352234 4.092440 32 Cd 2.890906 6.901038 7.079136 7.740336 7.380203 33 Cd 7.078229 9.463908 2.887004 9.495689 3.443163 34 Te 4.601745 4.664213 8.234484 5.422141 7.472138 35 Te 8.280680 8.339193 4.588477 7.997368 2.862957 36 Cd 9.905900 9.523729 9.906545 11.559711 9.576450 37 Te 11.055874 8.395244 11.043574 10.613764 9.896668 21 22 23 24 25 21 H 0.000000 22 Cd 6.421696 0.000000 23 H 3.570121 7.194460 0.000000 24 Te 11.796988 8.458191 13.168782 0.000000 25 Te 10.391869 5.521497 10.781537 4.579561 0.000000 26 Te 11.402359 8.801214 14.228865 8.633690 9.955630 27 Te 12.322470 9.865857 14.861196 5.378648 8.639416 28 Cd 7.569992 4.100050 8.129712 5.409200 2.954527 29 Cd 9.390302 7.585548 11.052833 2.958046 5.417207 30 Cd 9.892563 8.781704 12.576997 5.529109 8.363120 31 Cd 8.713812 7.534141 11.795695 8.670395 9.651855 32 Cd 9.321880 3.421998 9.488914 7.010738 2.865354 33 Cd 10.325837 7.333499 12.939791 9.853160 9.852361 34 Te 6.950841 2.864367 6.597916 8.164192 4.525560 35 Te 8.428453 7.484690 11.455758 11.012028 11.005099 36 Cd 12.102137 9.552600 14.152781 2.875484 7.006241 37 Te 10.756434 9.891598 12.959626 4.540492 8.151363 26 27 28 29 30 26 Te 0.000000 27 Te 4.595023 0.000000 28 Cd 9.623140 8.653120 0.000000 29 Cd 8.346074 5.541047 4.490704 0.000000 30 Cd 5.404765 2.956258 7.395600 4.070245 0.000000 31 Cd 2.963398 5.467705 8.450133 7.398515 4.525720 32 Cd 9.869492 9.877802 3.494980 7.254516 9.449577 33 Cd 2.866029 7.022278 9.349775 9.417390 7.249924 34 Te 10.979165 11.005997 2.911038 7.338271 9.753220 35 Te 4.525039 8.204589 9.681912 9.751947 7.370554 36 Cd 7.010117 2.877227 7.202929 3.483052 3.472377 37 Te 8.145252 4.549508 7.293005 2.890868 2.889369 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.386918 0.000000 33 Cd 3.491699 8.942254 0.000000 34 Te 9.669750 3.002207 9.938282 0.000000 35 Te 2.902051 9.977264 3.005528 10.079618 0.000000 36 Cd 7.238935 8.926727 8.919345 9.929214 9.952461 37 Te 7.315881 9.934340 9.922246 10.044958 10.064596 36 37 36 Cd 0.000000 37 Te 2.988358 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.190207 -0.156241 2.936798 2 16 0 1.685285 0.900817 4.949134 3 52 0 -0.627606 0.063112 -3.087074 4 6 0 3.100745 -0.322980 5.300145 5 48 0 1.600628 1.847130 -2.715704 6 6 0 4.376736 0.431921 5.694094 7 48 0 -0.059859 -2.704940 -2.550269 8 6 0 5.486267 -0.515528 6.104462 9 48 0 -3.121606 0.976072 -1.977547 10 8 0 6.679576 0.167332 6.297476 11 52 0 2.406438 1.801118 1.862996 12 8 0 5.394679 -1.740775 6.267828 13 52 0 0.788630 -3.001818 2.476620 14 52 0 -2.523008 0.946456 3.061606 15 1 0 2.748228 -0.962637 6.115227 16 52 0 4.401673 1.111234 -2.755934 17 1 0 3.260314 -0.954954 4.423841 18 52 0 1.451374 4.683559 -2.167548 19 1 0 4.738729 1.057818 4.870124 20 48 0 1.386635 4.243128 0.741350 21 1 0 4.186256 1.113906 6.533200 22 48 0 4.374829 0.620495 0.133265 23 1 0 7.395787 -0.449095 6.574542 24 52 0 -1.907249 -4.738054 -1.700431 25 52 0 2.545347 -3.929967 -2.403114 26 52 0 -3.764663 3.680134 -1.226383 27 52 0 -5.333511 -0.636699 -1.092590 28 48 0 2.802958 -3.154149 0.436072 29 48 0 -1.548386 -4.009268 1.143883 30 48 0 -4.146952 -0.910049 1.601259 31 48 0 -2.536780 3.316699 1.446058 32 48 0 4.402450 -1.748944 -2.335554 33 48 0 -1.267503 5.085485 -1.283831 34 52 0 5.476892 -2.003578 0.456216 35 52 0 -0.904863 5.709080 1.633843 36 48 0 -4.271401 -3.304501 -0.910417 37 52 0 -4.284857 -3.762172 2.042656 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109561 0.0105928 0.0080985 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3380.2091333708 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13228 LenP2D= 32960. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. DSYEVD returned Info= 141503 IAlg= 4 N= 401 NDim= 401 NE2= 80849 trying DSYEV. SCF Done: E(UB3LYP) = -1008.44754145 A.U. after 17 cycles Convg = 0.7470D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13228 LenP2D= 32960. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000070646 0.000619965 0.001669375 2 16 0.000039920 0.000049706 -0.000289328 3 52 0.001019181 0.000316263 0.002399322 4 6 0.000117872 -0.000871695 -0.000084563 5 48 -0.000477905 -0.000101687 -0.000648098 6 6 -0.000038583 0.000243894 0.000348325 7 48 -0.000006522 -0.000522900 -0.000724916 8 6 0.000089918 0.000044910 0.000219748 9 48 -0.000072802 0.000331587 -0.000758530 10 8 0.000012366 0.000006844 -0.000079981 11 52 -0.000358215 -0.000083801 -0.000278705 12 8 -0.000084975 -0.000038074 -0.000172451 13 52 -0.000038218 -0.000084085 -0.000348859 14 52 0.000095602 -0.000213017 -0.001117772 15 1 -0.000135794 0.000219258 -0.000028119 16 52 -0.000101411 0.000292817 0.000134237 17 1 0.000075315 0.000103737 0.000116872 18 52 -0.000098662 -0.000200489 0.000081141 19 1 0.000071084 -0.000068113 0.000058623 20 48 -0.000168307 -0.000033641 0.000005561 21 1 -0.000170861 -0.000111099 -0.000053719 22 48 -0.000162247 0.000008355 -0.000207080 23 1 0.000068593 0.000151396 -0.000128429 24 52 -0.000184963 -0.000109409 -0.000084424 25 52 -0.000052041 -0.000063325 -0.000139187 26 52 0.000222010 -0.000002078 -0.000313647 27 52 -0.000224735 0.000307376 -0.000109644 28 48 0.000260421 0.000095657 -0.000355952 29 48 -0.000021956 -0.000046951 0.000206761 30 48 0.000076629 -0.000064007 0.000375430 31 48 -0.000052972 -0.000059256 0.000351781 32 48 -0.000115143 -0.000273328 -0.000070086 33 48 -0.000206023 0.000087549 -0.000308926 34 52 0.000014005 -0.000060038 0.000354732 35 52 0.000128522 0.000160095 0.000246878 36 48 -0.000008949 -0.000110000 -0.000462661 37 52 0.000419200 0.000077587 0.000196291 ------------------------------------------------------------------- Cartesian Forces: Max 0.002399322 RMS 0.000395034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000501512 RMS 0.000183192 Search for a local minimum. Step number 40 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 39 40 DE= -5.48D-03 DEPred=-1.04D-02 R= 5.26D-01 SS= 1.41D+00 RLast= 3.15D+00 DXNew= 2.5227D+00 9.4534D+00 Trust test= 5.26D-01 RLast= 3.15D+00 DXMaxT set to 2.52D+00 ITU= 1 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00155 0.00186 0.00246 0.00438 0.00665 Eigenvalues --- 0.00842 0.00920 0.01092 0.01188 0.01351 Eigenvalues --- 0.01379 0.01618 0.01696 0.01893 0.01934 Eigenvalues --- 0.01970 0.01982 0.02466 0.02551 0.02717 Eigenvalues --- 0.02932 0.03610 0.03659 0.03917 0.04036 Eigenvalues --- 0.04147 0.04608 0.04729 0.04877 0.05110 Eigenvalues --- 0.05176 0.05263 0.05615 0.05825 0.06001 Eigenvalues --- 0.06191 0.06312 0.06477 0.06538 0.06596 Eigenvalues --- 0.06662 0.06745 0.06925 0.06991 0.07039 Eigenvalues --- 0.07202 0.07276 0.07399 0.07496 0.07583 Eigenvalues --- 0.07615 0.07637 0.07720 0.07754 0.07808 Eigenvalues --- 0.07929 0.08163 0.08295 0.08327 0.08399 Eigenvalues --- 0.08448 0.08728 0.08846 0.08901 0.09258 Eigenvalues --- 0.09386 0.09441 0.09686 0.09883 0.10261 Eigenvalues --- 0.10334 0.10935 0.11327 0.11622 0.12189 Eigenvalues --- 0.12283 0.12329 0.13124 0.13597 0.13772 Eigenvalues --- 0.14038 0.15515 0.15583 0.15812 0.16276 Eigenvalues --- 0.16713 0.17254 0.18278 0.19167 0.20199 Eigenvalues --- 0.22032 0.22491 0.22696 0.24423 0.25642 Eigenvalues --- 0.26408 0.28636 0.30064 0.36341 0.37233 Eigenvalues --- 0.37281 0.37520 0.47491 0.54579 0.82896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 RFO step: Lambda=-6.98222800D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08425 0.14415 -0.65755 0.42915 Iteration 1 RMS(Cart)= 0.01349847 RMS(Int)= 0.00334917 Iteration 2 RMS(Cart)= 0.00051464 RMS(Int)= 0.00332760 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00332760 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00332760 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.14135 0.00013 -0.00319 0.01350 0.01030 5.15165 R2 11.49537 0.00046 0.23264 -0.05604 0.16960 11.66497 R3 5.94468 -0.00043 0.01011 -0.00516 0.00711 5.95179 R4 5.56337 -0.00038 0.00041 -0.00528 -0.00336 5.56001 R5 5.53953 -0.00030 -0.00094 -0.00620 -0.00530 5.53422 R6 3.59764 -0.00037 0.00250 -0.00383 -0.00133 3.59631 R7 5.43955 -0.00007 0.01665 0.00053 0.01120 5.45075 R8 5.43526 -0.00009 0.01516 -0.00052 0.00811 5.44337 R9 5.43919 0.00002 0.01535 -0.00043 0.00795 5.44714 R10 2.89888 -0.00015 -0.00117 0.00098 -0.00019 2.89869 R11 2.06818 0.00016 -0.00008 0.00007 0.00000 2.06818 R12 2.06384 0.00016 -0.00013 0.00027 0.00014 2.06398 R13 5.47336 0.00002 0.00705 -0.00228 0.00358 5.47695 R14 5.46653 0.00004 0.00584 -0.00106 0.00369 5.47022 R15 2.86412 0.00022 0.00110 -0.00075 0.00035 2.86446 R16 2.07157 0.00010 -0.00017 0.00009 -0.00008 2.07149 R17 2.07482 0.00013 -0.00037 0.00043 0.00007 2.07488 R18 5.43395 0.00011 0.00481 0.00029 0.00358 5.43753 R19 5.44735 0.00001 0.00508 -0.00108 0.00229 5.44964 R20 2.62362 0.00020 0.00103 -0.00095 0.00009 2.62370 R21 2.34228 0.00003 0.00033 -0.00028 0.00005 2.34232 R22 5.44087 0.00017 0.00559 -0.00040 0.00323 5.44410 R23 5.43660 0.00012 0.00596 -0.00018 0.00407 5.44067 R24 1.86088 0.00019 -0.00003 0.00015 0.00012 1.86100 R25 5.43161 -0.00009 -0.00356 0.00078 -0.00107 5.43054 R26 5.43125 -0.00005 -0.00289 0.00065 -0.00041 5.43083 R27 5.42603 -0.00013 -0.00184 0.00141 0.00103 5.42706 R28 5.42874 -0.00016 -0.00192 0.00034 0.00068 5.42943 R29 5.41677 0.00003 -0.00061 0.00124 0.00265 5.41942 R30 5.42066 -0.00011 -0.00237 0.00221 0.00130 5.42196 R31 5.53823 -0.00002 -0.00509 0.00315 -0.00037 5.53786 R32 5.46302 -0.00019 0.00088 -0.00371 -0.00015 5.46287 R33 5.56102 -0.00018 -0.00419 0.00116 -0.00171 5.55931 R34 5.45565 -0.00010 -0.00104 -0.00241 -0.00068 5.45497 R35 5.41020 -0.00020 0.00265 -0.00249 0.00054 5.41075 R36 5.41287 -0.00012 0.00247 -0.00218 0.00072 5.41359 R37 5.58990 -0.00046 -0.00393 -0.00081 -0.00296 5.58694 R38 5.43388 -0.00009 -0.00255 -0.00188 -0.00161 5.43227 R39 5.58325 -0.00017 0.00197 -0.00023 0.00287 5.58612 R40 5.41473 -0.00012 -0.00379 -0.00252 -0.00367 5.41107 R41 5.60001 -0.00041 0.00163 -0.00184 0.00086 5.60087 R42 5.41601 -0.00014 -0.00463 -0.00226 -0.00422 5.41179 R43 5.58652 -0.00042 -0.00468 -0.00008 -0.00301 5.58351 R44 5.43717 -0.00016 -0.00345 -0.00199 -0.00262 5.43455 R45 5.50107 -0.00029 0.00213 -0.00497 -0.00268 5.49839 R46 5.46295 -0.00027 0.00286 -0.00231 0.00102 5.46397 R47 5.46012 -0.00014 0.00180 -0.00079 0.00148 5.46159 R48 5.48408 -0.00013 0.00060 -0.00083 -0.00018 5.48390 A1 2.48538 -0.00009 -0.01052 0.00459 -0.00717 2.47822 A2 1.18487 -0.00020 -0.00017 -0.00510 -0.00592 1.17896 A3 1.96000 -0.00016 -0.00176 -0.00945 -0.00756 1.95243 A4 1.90814 -0.00035 0.01075 -0.01547 -0.00446 1.90368 A5 1.30182 0.00012 -0.01014 0.00979 -0.00141 1.30041 A6 1.47806 0.00023 -0.00392 0.01099 0.00752 1.48558 A7 1.47481 0.00028 -0.00483 0.01310 0.00865 1.48346 A8 1.98761 0.00001 -0.00845 0.00549 -0.00035 1.98726 A9 2.01811 -0.00004 -0.00682 0.00368 -0.00076 2.01735 A10 2.16324 0.00035 -0.00237 0.00802 0.00895 2.17218 A11 1.87045 -0.00043 0.00253 -0.00357 -0.00104 1.86941 A12 1.35975 -0.00021 -0.03304 -0.00163 -0.03312 1.32663 A13 1.32218 -0.00032 -0.03341 -0.00422 -0.03708 1.28511 A14 1.31419 -0.00027 -0.03378 -0.00198 -0.03529 1.27890 A15 2.00379 -0.00012 -0.04111 -0.00123 -0.02708 1.97671 A16 2.00913 -0.00021 -0.04066 -0.00208 -0.02735 1.98177 A17 1.98707 -0.00028 -0.04263 -0.00261 -0.03032 1.95675 A18 1.92778 0.00010 -0.00045 0.00089 0.00045 1.92823 A19 1.84787 0.00007 0.00045 0.00134 0.00180 1.84966 A20 1.90993 -0.00005 -0.00289 0.00254 -0.00036 1.90957 A21 1.94366 0.00002 0.00087 -0.00123 -0.00035 1.94331 A22 1.94904 -0.00012 0.00066 -0.00173 -0.00107 1.94797 A23 1.88223 -0.00002 0.00128 -0.00163 -0.00035 1.88189 A24 2.20106 -0.00005 0.00443 -0.00113 0.00220 2.20326 A25 2.20460 0.00005 0.00418 0.00060 0.00363 2.20823 A26 1.87723 0.00000 -0.01408 0.00070 -0.00574 1.87148 A27 1.95070 0.00016 0.00007 0.00017 0.00025 1.95095 A28 1.94187 -0.00006 0.00099 -0.00079 0.00021 1.94208 A29 1.93653 -0.00014 -0.00137 0.00062 -0.00074 1.93578 A30 1.89514 0.00003 -0.00023 0.00124 0.00102 1.89616 A31 1.88427 -0.00004 0.00016 -0.00105 -0.00088 1.88339 A32 1.85156 0.00006 0.00036 -0.00020 0.00015 1.85170 A33 2.22534 0.00017 0.00893 0.00152 0.00896 2.23430 A34 2.21045 0.00008 0.00802 0.00092 0.00722 2.21766 A35 1.83907 -0.00023 -0.01777 -0.00117 -0.01149 1.82758 A36 1.93841 0.00018 0.00131 -0.00096 0.00038 1.93879 A37 2.21372 -0.00004 -0.00100 0.00103 0.00005 2.21377 A38 2.13103 -0.00014 -0.00040 -0.00007 -0.00045 2.13058 A39 2.20432 0.00007 0.00782 0.00090 0.00677 2.21109 A40 2.22302 0.00009 0.00971 0.00073 0.00855 2.23157 A41 1.84889 -0.00015 -0.01775 -0.00124 -0.01154 1.83735 A42 1.93517 0.00015 0.00029 0.00002 0.00031 1.93548 A43 1.99532 -0.00007 0.00640 -0.00516 0.00183 1.99715 A44 2.01788 -0.00008 0.00820 -0.00632 0.00229 2.02017 A45 1.93600 0.00008 -0.00073 0.00092 0.00239 1.93839 A46 1.88069 -0.00007 0.00055 -0.00572 -0.00496 1.87574 A47 1.81947 -0.00025 0.00004 -0.00685 -0.00755 1.81192 A48 1.79508 0.00012 -0.00031 0.00233 0.00240 1.79748 A49 1.83283 -0.00030 0.00088 -0.00962 -0.00911 1.82373 A50 1.86638 0.00000 -0.00005 -0.00527 -0.00491 1.86147 A51 1.81885 -0.00013 0.00202 -0.00354 -0.00115 1.81770 A52 1.59079 0.00012 0.00743 -0.00192 0.00242 1.59321 A53 1.82308 -0.00002 0.00097 -0.00273 -0.00090 1.82218 A54 1.25663 -0.00009 -0.00013 -0.00105 -0.00016 1.25648 A55 1.61250 0.00006 0.00706 -0.00191 0.00196 1.61446 A56 1.81636 0.00004 0.00095 -0.00232 -0.00035 1.81601 A57 1.26352 -0.00009 0.00067 -0.00220 -0.00060 1.26292 A58 2.10029 -0.00001 -0.00614 -0.00021 -0.00511 2.09518 A59 2.21101 0.00024 -0.00168 0.00184 -0.00060 2.21041 A60 1.82257 -0.00019 0.00247 0.00017 0.00288 1.82545 A61 2.13034 -0.00009 -0.00664 -0.00004 -0.00560 2.12474 A62 2.17970 0.00025 -0.00171 0.00293 0.00042 2.18013 A63 1.83488 -0.00015 0.00353 -0.00212 0.00132 1.83620 A64 1.60284 0.00006 0.01019 -0.00317 0.00350 1.60634 A65 1.83063 -0.00004 0.00212 -0.00328 -0.00051 1.83012 A66 1.27943 -0.00005 0.00053 -0.00147 0.00035 1.27978 A67 1.58706 0.00028 0.01001 0.00072 0.00744 1.59450 A68 1.83742 -0.00011 0.00225 -0.00440 -0.00147 1.83596 A69 1.28800 -0.00013 0.00128 -0.00137 0.00091 1.28891 A70 1.59835 0.00015 0.01014 -0.00006 0.00655 1.60490 A71 1.83454 0.00000 0.00182 -0.00216 0.00021 1.83475 A72 1.28408 -0.00008 0.00108 -0.00071 0.00132 1.28540 A73 1.59434 0.00005 0.01060 -0.00146 0.00541 1.59975 A74 1.82911 0.00002 0.00133 -0.00190 0.00005 1.82916 A75 1.27490 -0.00003 0.00003 -0.00021 0.00073 1.27563 A76 2.25969 -0.00030 -0.00582 -0.00517 -0.00885 2.25083 A77 2.23763 0.00030 0.00444 0.00421 0.00759 2.24522 A78 1.76249 -0.00001 0.00118 0.00009 0.00105 1.76354 A79 2.25387 0.00004 -0.00324 0.00025 -0.00123 2.25264 A80 2.20912 0.00013 0.00187 -0.00214 -0.00143 2.20769 A81 1.77743 -0.00017 0.00161 0.00091 0.00207 1.77950 A82 2.25460 0.00015 -0.00540 0.00290 -0.00063 2.25398 A83 2.20004 0.00007 0.00212 -0.00143 -0.00079 2.19925 A84 1.78372 -0.00022 0.00276 -0.00121 0.00143 1.78515 A85 2.22842 0.00003 -0.00742 0.00156 -0.00364 2.22478 A86 2.26795 0.00007 0.00515 -0.00091 0.00298 2.27094 A87 1.76222 -0.00011 0.00201 -0.00057 0.00123 1.76345 A88 2.41807 0.00008 -0.01538 0.00515 -0.00582 2.41225 A89 2.43169 -0.00009 -0.01476 0.00267 -0.00761 2.42408 A90 1.57869 -0.00015 -0.00480 0.00078 -0.00144 1.57725 A91 1.57860 -0.00009 -0.00408 -0.00071 -0.00243 1.57616 A92 2.41638 -0.00009 -0.01643 0.00245 -0.00935 2.40704 A93 1.56249 0.00010 -0.00602 0.00331 0.00011 1.56260 D1 -1.69434 0.00000 0.00524 0.00061 0.00712 -1.68722 D2 -1.62757 0.00011 -0.00062 0.00370 0.00271 -1.62486 D3 0.25389 0.00011 -0.00966 0.01111 0.00284 0.25673 D4 2.72483 0.00008 0.00965 -0.00390 0.00347 2.72830 D5 0.05626 0.00007 -0.00647 0.00291 -0.00438 0.05187 D6 2.14732 0.00015 -0.00751 0.00389 -0.00417 2.14315 D7 -2.04388 0.00010 -0.00710 0.00372 -0.00415 -2.04803 D8 -0.00791 -0.00002 -0.00031 0.00026 -0.00002 -0.00794 D9 2.08315 0.00006 -0.00135 0.00124 0.00019 2.08334 D10 -2.10805 0.00001 -0.00094 0.00107 0.00021 -2.10784 D11 -2.04257 0.00007 0.00160 0.00068 0.00267 -2.03990 D12 0.04849 0.00015 0.00056 0.00166 0.00289 0.05138 D13 2.14048 0.00010 0.00096 0.00149 0.00291 2.14339 D14 2.06046 -0.00019 -0.00004 -0.00314 -0.00363 2.05683 D15 -2.13167 -0.00011 -0.00107 -0.00216 -0.00341 -2.13508 D16 -0.03968 -0.00017 -0.00067 -0.00233 -0.00339 -0.04307 D17 -1.94495 0.00004 0.00450 -0.00363 0.00126 -1.94369 D18 2.05805 0.00006 -0.01519 0.00661 -0.00655 2.05150 D19 1.15440 -0.00003 0.00974 -0.00521 0.00367 1.15806 D20 -1.12579 -0.00001 -0.00994 0.00503 -0.00414 -1.12993 D21 2.49609 0.00030 0.00444 0.01049 0.01179 2.50788 D22 0.21590 0.00032 -0.01525 0.02073 0.00398 0.21989 D23 -0.17145 -0.00044 0.01762 -0.02470 -0.00605 -0.17750 D24 -2.45164 -0.00042 -0.00207 -0.01446 -0.01385 -2.46549 D25 -1.62192 0.00003 0.01493 -0.00884 0.00602 -1.61590 D26 2.76236 0.00003 0.01494 -0.00637 0.00836 2.77072 D27 0.91363 0.00000 0.00049 -0.00112 -0.00115 0.91249 D28 -0.98527 0.00000 0.00050 0.00135 0.00120 -0.98408 D29 -0.31761 -0.00025 0.01041 -0.01624 -0.00341 -0.32103 D30 -2.21652 -0.00025 0.01042 -0.01377 -0.00107 -2.21759 D31 2.30484 0.00043 -0.00766 0.02089 0.01290 2.31774 D32 0.40593 0.00043 -0.00765 0.02335 0.01524 0.42118 D33 -2.78486 -0.00015 -0.01108 0.00247 -0.00745 -2.79231 D34 1.57274 0.00012 -0.01373 0.01260 -0.00044 1.57230 D35 0.98380 -0.00007 0.00097 -0.00375 -0.00210 0.98170 D36 -0.94178 0.00020 -0.00168 0.00639 0.00491 -0.93687 D37 2.20524 0.00023 -0.01047 0.01357 0.00119 2.20643 D38 0.27966 0.00050 -0.01311 0.02371 0.00820 0.28786 D39 -0.40910 -0.00047 0.00863 -0.02464 -0.01555 -0.42465 D40 -2.33468 -0.00020 0.00598 -0.01450 -0.00854 -2.34322 D41 2.53419 -0.00010 0.01674 -0.00545 0.01130 2.54548 D42 -1.64270 0.00003 0.01785 -0.00563 0.01221 -1.63049 D43 0.38162 0.00002 0.01816 -0.00558 0.01258 0.39420 D44 1.56831 0.00005 0.02632 0.00425 0.02713 1.59544 D45 -1.54376 -0.00006 -0.02616 -0.00432 -0.02721 -1.57097 D46 0.38327 0.00050 0.06088 0.00966 0.07834 0.46161 D47 -2.72881 0.00039 0.00840 0.00109 0.02401 -2.70480 D48 2.74165 -0.00031 -0.00920 0.00182 -0.02220 2.71945 D49 -0.37043 -0.00042 -0.06167 -0.00676 -0.07654 -0.44697 D50 1.46397 0.00004 0.02440 0.00638 0.02667 1.49064 D51 -1.51869 -0.00008 -0.02348 -0.00558 -0.02634 -1.54503 D52 2.67137 -0.00035 -0.00945 0.00250 -0.02198 2.64939 D53 -0.31129 -0.00046 -0.05734 -0.00946 -0.07499 -0.38628 D54 0.30309 0.00042 0.05781 0.01001 0.07579 0.37888 D55 -2.67957 0.00031 0.00992 -0.00195 0.02278 -2.65679 D56 1.51405 0.00009 0.02370 0.00287 0.02382 1.53787 D57 -1.48298 0.00000 -0.02557 -0.00105 -0.02231 -1.50529 D58 0.31386 0.00041 0.05824 0.00506 0.07161 0.38547 D59 -2.68318 0.00033 0.00897 0.00114 0.02549 -2.65769 D60 2.67970 -0.00032 -0.00938 -0.00209 -0.02633 2.65337 D61 -0.31733 -0.00040 -0.05865 -0.00601 -0.07246 -0.38978 D62 3.04946 0.00001 0.00365 -0.00751 -0.00386 3.04560 D63 -1.11187 0.00011 0.00413 -0.00635 -0.00223 -1.11410 D64 0.94525 0.00006 0.00432 -0.00671 -0.00239 0.94286 D65 1.00138 -0.00015 0.00281 -0.00896 -0.00616 0.99522 D66 3.12323 -0.00005 0.00328 -0.00781 -0.00453 3.11870 D67 -1.10283 -0.00011 0.00347 -0.00817 -0.00469 -1.10752 D68 -1.10402 -0.00006 0.00010 -0.00483 -0.00473 -1.10875 D69 1.01783 0.00004 0.00057 -0.00368 -0.00310 1.01473 D70 3.07496 -0.00002 0.00076 -0.00404 -0.00327 3.07169 D71 -1.57641 -0.00022 -0.04365 -0.00475 -0.04624 -1.62265 D72 -0.32505 -0.00028 -0.04212 -0.00617 -0.04571 -0.37076 D73 1.54024 -0.00012 -0.00290 0.00250 -0.00041 1.53983 D74 2.79160 -0.00018 -0.00137 0.00108 0.00012 2.79172 D75 1.56216 0.00020 0.04427 0.00319 0.04538 1.60754 D76 0.29777 0.00028 0.04214 0.00586 0.04550 0.34327 D77 -1.55442 0.00010 0.00334 -0.00405 -0.00059 -1.55501 D78 -2.81882 0.00019 0.00120 -0.00138 -0.00046 -2.81928 D79 3.01220 0.00008 0.00716 -0.01602 -0.00885 3.00334 D80 -0.13622 -0.00005 0.00560 -0.01626 -0.01066 -0.14688 D81 0.86359 0.00003 0.00601 -0.01600 -0.00999 0.85361 D82 -2.28482 -0.00009 0.00444 -0.01624 -0.01180 -2.29662 D83 -1.13657 -0.00003 0.00562 -0.01585 -0.01022 -1.14679 D84 1.99820 -0.00016 0.00406 -0.01609 -0.01203 1.98617 D85 -1.50364 -0.00027 -0.04128 -0.00798 -0.04742 -1.55106 D86 -0.22589 -0.00031 -0.03829 -0.01020 -0.04610 -0.27199 D87 1.50588 -0.00016 -0.00394 0.00206 -0.00268 1.50319 D88 2.78363 -0.00020 -0.00095 -0.00016 -0.00137 2.78226 D89 1.48860 0.00013 0.03917 0.00467 0.04222 1.53083 D90 0.20667 0.00018 0.03532 0.00561 0.03912 0.24579 D91 -1.52240 0.00001 0.00269 -0.00533 -0.00214 -1.52454 D92 -2.80434 0.00006 -0.00117 -0.00439 -0.00524 -2.80958 D93 3.12961 -0.00006 0.00157 -0.00473 -0.00315 3.12646 D94 -0.00554 0.00006 0.00307 -0.00451 -0.00145 -0.00698 D95 -1.48803 -0.00021 -0.03929 -0.00259 -0.04041 -1.52843 D96 -0.20687 -0.00026 -0.03574 -0.00323 -0.03727 -0.24413 D97 1.53422 -0.00013 -0.00154 0.00074 -0.00158 1.53264 D98 2.81538 -0.00018 0.00201 0.00011 0.00156 2.81694 D99 1.52026 0.00028 0.04162 0.00334 0.04304 1.56330 D100 0.24940 0.00030 0.03913 0.00385 0.04084 0.29024 D101 -1.50030 0.00020 0.00300 -0.00006 0.00379 -1.49651 D102 -2.77116 0.00021 0.00050 0.00045 0.00159 -2.76957 D103 -1.87824 0.00009 -0.00520 0.00900 0.00322 -1.87502 D104 0.61297 0.00010 -0.01342 0.01254 -0.00147 0.61150 D105 0.44138 0.00000 0.01519 -0.00410 0.01063 0.45201 D106 2.93259 0.00000 0.00697 -0.00055 0.00594 2.93854 D107 1.85963 -0.00012 0.00463 -0.01001 -0.00456 1.85507 D108 -0.65909 -0.00010 0.01299 -0.01085 0.00294 -0.65615 D109 -0.44856 -0.00003 -0.01512 0.00263 -0.01185 -0.46040 D110 -2.96728 -0.00001 -0.00676 0.00178 -0.00435 -2.97163 D111 -1.83563 0.00019 -0.00070 0.00966 0.00761 -1.82802 D112 1.03038 0.00014 0.00305 0.00465 0.00653 1.03691 D113 0.08008 -0.00006 -0.00079 0.00100 -0.00151 0.07857 D114 2.94609 -0.00011 0.00296 -0.00401 -0.00260 2.94350 D115 1.85173 -0.00005 0.00001 -0.00942 -0.00784 1.84389 D116 -0.92208 0.00000 -0.00182 -0.00549 -0.00583 -0.92791 D117 -0.10957 0.00007 -0.00026 -0.00164 -0.00068 -0.11025 D118 -2.88337 0.00011 -0.00209 0.00228 0.00134 -2.88204 D119 -1.84652 0.00014 -0.00050 0.00969 0.00743 -1.83909 D120 0.91996 0.00008 -0.00108 0.01046 0.00776 0.92772 D121 0.11304 -0.00003 0.00050 -0.00121 -0.00187 0.11117 D122 2.87951 -0.00008 -0.00008 -0.00044 -0.00154 2.87797 D123 1.85625 -0.00036 0.00215 -0.01329 -0.00942 1.84682 D124 -1.00263 -0.00029 -0.00066 -0.01367 -0.01284 -1.01547 D125 -0.07903 0.00003 0.00036 0.00097 0.00306 -0.07596 D126 -2.93791 0.00010 -0.00245 0.00059 -0.00035 -2.93826 D127 -0.38383 0.00003 0.00133 -0.00056 0.00352 -0.38032 D128 2.23911 0.00014 -0.00668 0.00161 -0.00247 2.23664 D129 -2.21353 0.00008 0.00296 0.00161 0.00525 -2.20827 D130 0.40942 0.00019 -0.00505 0.00377 -0.00074 0.40868 D131 0.25620 -0.00006 -0.01157 0.00402 -0.00520 0.25100 D132 1.76491 0.00006 -0.00380 0.00257 -0.00231 1.76260 D133 0.38718 0.00004 -0.00160 0.00274 -0.00167 0.38552 D134 -2.22920 -0.00009 0.00600 -0.00073 0.00260 -2.22661 D135 2.20244 0.00007 -0.00303 0.00099 -0.00263 2.19980 D136 -0.41395 -0.00007 0.00457 -0.00248 0.00163 -0.41232 D137 -0.22394 -0.00005 0.01137 -0.00479 0.00413 -0.21982 D138 -1.76030 -0.00008 0.00383 -0.00290 0.00205 -1.75825 D139 -0.92867 0.00021 0.00668 -0.00094 0.00513 -0.92353 D140 1.64298 0.00024 -0.00319 0.00194 -0.00122 1.64176 D141 0.96497 -0.00027 -0.00745 -0.00185 -0.00869 0.95628 D142 -1.63892 -0.00025 0.00271 -0.00288 -0.00014 -1.63907 D143 -0.56753 -0.00016 -0.00769 0.00047 -0.00424 -0.57177 D144 2.27458 -0.00016 -0.00571 -0.00322 -0.00632 2.26826 D145 -2.40004 -0.00011 -0.00658 0.00288 -0.00264 -2.40269 D146 0.44206 -0.00011 -0.00460 -0.00081 -0.00472 0.43734 D147 0.19076 0.00011 -0.01371 0.00891 -0.00245 0.18831 D148 1.71643 0.00017 -0.00316 0.00610 0.00159 1.71801 D149 0.61455 0.00014 0.01006 0.00043 0.00777 0.62232 D150 -2.30748 0.00013 0.00649 0.00365 0.00732 -2.30015 D151 2.45841 -0.00004 0.00921 -0.00428 0.00399 2.46240 D152 -0.46361 -0.00005 0.00564 -0.00107 0.00354 -0.46007 D153 -0.20247 0.00011 0.01378 -0.00349 0.00816 -0.19430 D154 -1.71141 -0.00019 0.00325 -0.00522 -0.00058 -1.71200 D155 -0.61317 -0.00008 -0.01002 -0.00096 -0.00822 -0.62139 D156 2.30881 -0.00011 -0.00736 -0.00081 -0.00509 2.30372 D157 -2.45089 -0.00004 -0.00874 0.00124 -0.00643 -2.45733 D158 0.47109 -0.00007 -0.00608 0.00139 -0.00331 0.46778 D159 0.18343 0.00004 -0.01326 0.00361 -0.00760 0.17584 D160 1.70435 0.00018 -0.00255 0.00401 -0.00021 1.70414 D161 0.55944 0.00009 0.00759 0.00138 0.00595 0.56539 D162 -2.27425 0.00010 0.00767 0.00102 0.00596 -2.26829 D163 2.39321 0.00010 0.00561 -0.00014 0.00430 2.39751 D164 -0.44049 0.00011 0.00568 -0.00051 0.00431 -0.43617 D165 -0.20139 -0.00011 0.01337 -0.00619 0.00483 -0.19656 D166 -1.71707 -0.00015 0.00230 -0.00516 -0.00121 -1.71828 D167 -1.25602 0.00024 -0.00748 0.00543 -0.00185 -1.25787 D168 1.66994 0.00015 -0.00545 0.00061 -0.00433 1.66560 D169 1.17559 -0.00017 0.00401 -0.00169 0.00278 1.17837 D170 -1.67706 -0.00015 0.00347 0.00133 0.00476 -1.67229 D171 -1.16701 0.00013 -0.00210 -0.00254 -0.00462 -1.17162 D172 1.67976 0.00014 -0.00407 -0.00116 -0.00461 1.67515 D173 1.22981 -0.00020 0.00696 0.00045 0.00700 1.23681 D174 -1.68495 -0.00016 0.00592 -0.00016 0.00498 -1.67998 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.164050 0.001800 NO RMS Displacement 0.013829 0.001200 NO Predicted change in Energy=-3.345589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.415474 -0.321059 -1.786595 2 16 0 -4.612419 -0.611819 -4.375492 3 52 0 -3.221289 0.113886 3.966689 4 6 0 -4.553773 1.128933 -5.142357 5 48 0 -0.853107 -0.023110 2.325723 6 6 0 -3.412486 1.227816 -6.162457 7 48 0 -4.784141 2.490468 3.512077 8 6 0 -3.421107 2.558178 -6.888915 9 48 0 -4.828821 -2.276809 3.870531 10 8 0 -2.286708 2.704914 -7.675853 11 52 0 -2.279554 -0.333043 -2.079053 12 8 0 -4.300243 3.430125 -6.832390 13 52 0 -6.553933 2.345274 -1.285293 14 52 0 -6.609570 -2.832153 -0.867277 15 1 0 -5.527534 1.281534 -5.618051 16 52 0 0.596488 2.229016 1.218200 17 1 0 -4.449335 1.871906 -4.348628 18 52 0 0.551535 -2.424238 1.525137 19 1 0 -2.436327 1.097824 -5.680962 20 48 0 -0.991328 -2.649853 -0.969500 21 1 0 -3.489222 0.431777 -6.914783 22 48 0 -0.941221 2.078712 -1.271930 23 1 0 -2.301810 3.563976 -8.157116 24 52 0 -7.621194 2.836434 3.845212 25 52 0 -3.869259 4.983682 2.388104 26 52 0 -3.946118 -4.915524 3.123818 27 52 0 -7.669752 -2.513200 4.273428 28 48 0 -4.423473 4.031478 -0.354952 29 48 0 -8.158880 1.974493 1.068753 30 48 0 -8.199899 -2.083304 1.398677 31 48 0 -4.479868 -4.392774 0.255670 32 48 0 -1.322579 4.390970 1.220952 33 48 0 -1.392900 -4.526964 1.886310 34 52 0 -1.939528 4.729579 -1.699781 35 52 0 -2.009743 -5.325772 -0.948216 36 48 0 -8.676180 0.166870 3.999978 37 52 0 -10.220248 -0.017221 1.448341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.726137 0.000000 3 Te 6.172836 8.488455 0.000000 4 C 3.755815 1.903087 9.261779 0.000000 5 Cd 6.149401 7.706185 2.884411 8.413938 0.000000 6 C 5.055605 2.831491 10.192006 1.533922 8.953460 7 Cd 6.031518 8.477466 2.880507 8.763908 4.814410 8 C 6.188794 4.217274 11.129179 2.525101 9.907937 9 Cd 6.014333 8.415220 2.882504 9.638822 4.824096 10 O 7.323186 5.225135 11.963931 3.747252 10.465603 11 Te 3.149550 3.285362 6.134949 4.085740 4.640351 12 O 6.385544 4.740371 11.348202 2.866352 10.376831 13 Te 2.942232 4.697149 6.608247 4.511881 7.151790 14 Te 2.928584 4.607176 6.597486 6.180034 7.157013 15 H 4.154626 2.442575 9.927205 1.094433 9.308916 16 Te 7.188558 8.154290 5.157847 8.257848 2.898276 17 H 3.508067 2.489218 8.587387 1.092210 7.814787 18 Te 7.141157 8.047901 5.161148 9.118370 2.894715 19 H 5.104375 3.059822 9.729412 2.185095 8.238330 20 Cd 5.065964 5.372770 6.080867 6.662054 4.216323 21 H 5.529513 2.966253 10.889410 2.181923 9.619926 22 Cd 5.103208 5.508970 6.041720 5.378923 4.167556 23 H 8.085291 6.089077 12.638639 4.482136 11.173891 24 Te 6.822918 9.408674 5.175537 9.648887 7.502856 25 Te 6.925256 8.809549 5.160107 8.487372 5.845428 26 Te 6.883333 8.672110 5.150804 10.258380 5.842893 27 Te 6.827235 9.368370 5.175374 10.565580 7.514038 28 Cd 4.688097 6.144970 5.955615 5.600089 6.031022 29 Cd 4.576992 6.993297 6.019941 7.231159 7.677546 30 Cd 4.583066 6.955308 6.017382 8.148487 7.686298 31 Cd 4.650276 5.980038 5.972074 7.722267 6.044210 32 Cd 6.928229 8.195800 5.425644 7.846859 4.574388 33 Cd 6.881931 8.056292 5.404486 9.559417 4.557320 34 Te 6.131777 6.544793 7.420000 5.625856 6.322424 35 Te 6.111386 6.382907 7.430614 8.107165 6.338353 36 Cd 6.659933 9.341788 5.455250 10.074825 8.002481 37 Te 5.800257 8.106684 7.439401 8.766979 9.408144 6 7 8 9 10 6 C 0.000000 7 Cd 9.852530 0.000000 8 C 1.515809 10.490142 0.000000 9 Cd 10.721440 4.780943 11.879581 0.000000 10 O 2.395738 11.465293 1.388403 12.829610 0.000000 11 Te 4.515972 6.745807 5.726872 6.758295 6.368155 12 O 2.467202 10.398323 1.239503 12.140883 2.300366 13 Te 5.907972 5.115468 6.423434 7.135979 7.692712 14 Te 7.398894 7.130304 8.688043 5.091788 9.782789 15 H 2.184649 9.239773 2.771633 10.157913 4.094327 16 Te 8.458627 5.855033 9.053990 7.534673 9.361809 17 H 2.186294 7.892110 2.825116 9.214685 4.054785 18 Te 9.388827 7.521417 10.554744 5.871188 10.909722 19 H 1.096186 9.589769 2.135784 10.408804 2.566070 20 Cd 6.918463 7.803388 8.250265 6.188006 8.679096 21 H 1.097980 10.706747 2.127649 11.200623 2.681869 22 Cd 5.545127 6.150147 6.158753 7.780033 6.573636 23 H 3.266482 11.978500 1.967940 13.607529 0.984799 24 Te 10.975168 2.877419 11.529945 5.826083 12.696809 25 Te 9.350255 2.883824 9.599322 7.472154 10.439372 26 Te 11.147211 7.463361 12.505466 2.880896 13.321322 27 Te 11.875488 5.826071 12.975660 2.879079 14.106424 28 Cd 6.527613 4.178362 6.772594 7.603520 7.740874 29 Cd 8.681946 4.198205 9.279637 6.083816 10.558601 30 Cd 9.542201 6.087138 10.633174 4.184695 11.842295 31 Cd 8.597831 7.620748 10.024061 4.203130 10.867207 32 Cd 8.299879 4.565477 8.575132 7.985818 9.106342 33 Cd 10.098460 7.961658 11.459382 4.561347 12.022226 34 Te 5.860668 6.345778 5.816973 9.405630 6.319276 35 Te 8.491497 9.417278 9.971987 6.361109 10.479968 36 Cd 11.493788 4.559070 12.324858 4.559659 13.549614 37 Te 10.286884 6.332359 11.062135 6.327734 12.393627 11 12 13 14 15 11 Te 0.000000 12 O 6.390527 0.000000 13 Te 5.106246 6.084925 0.000000 14 Te 5.144219 8.951631 5.194573 0.000000 15 H 5.067617 2.756322 4.577972 6.376760 0.000000 16 Te 5.070270 9.499087 7.576907 9.049415 9.226901 17 H 3.836758 2.935874 3.746656 6.238156 1.767057 18 Te 5.037693 11.298743 9.007466 7.561181 10.085284 19 H 3.878879 3.199938 6.150831 7.485469 3.097301 20 Cd 2.873716 9.071303 7.482887 5.622128 7.592232 21 H 5.043067 3.107191 6.689176 7.547326 2.560921 22 Cd 2.873873 6.635365 5.619055 7.510694 6.368558 23 H 7.220118 2.401364 8.172376 10.611739 4.696987 24 Te 8.583449 11.197873 5.263303 7.440686 9.816031 25 Te 7.123918 9.360385 5.259517 8.899106 8.975204 26 Te 7.130669 12.996206 8.885953 5.230990 10.831652 27 Te 8.611698 13.039015 7.466539 5.258571 10.808814 28 Cd 5.159259 6.506460 2.871877 7.221560 6.039980 29 Cd 7.056902 8.912688 2.873128 5.408551 7.219247 30 Cd 7.085796 10.646863 5.433710 2.867834 8.227888 31 Cd 5.174334 10.557965 7.216482 2.869177 8.233831 32 Cd 5.841415 8.639793 6.150871 9.191653 8.609425 33 Cd 5.839456 12.156630 9.160950 6.137449 10.351294 34 Te 5.088183 5.797003 5.210513 8.926486 6.333691 35 Te 5.126299 10.795168 8.922345 5.232886 8.822625 36 Cd 8.838628 12.130040 6.097824 6.079078 10.181499 37 Te 8.694646 10.747147 5.147427 5.130587 8.581505 16 17 18 19 20 16 Te 0.000000 17 H 7.521797 0.000000 18 Te 4.663583 8.829873 0.000000 19 H 7.620761 2.535058 8.559211 0.000000 20 Cd 5.577683 6.619865 2.941860 6.191201 0.000000 21 H 9.277311 3.095309 9.783495 1.753431 7.147188 22 Cd 2.930510 4.670728 5.507128 4.757841 4.738492 23 H 9.903474 4.688235 11.736537 3.497333 9.591186 24 Te 8.648725 8.839118 9.992543 10.984243 9.860827 25 Te 5.375850 7.443332 8.669799 9.069896 8.821952 26 Te 8.678197 10.107417 5.384345 10.768657 5.533471 27 Te 10.007685 10.195101 8.668943 11.811779 8.491661 28 Cd 5.560908 4.540250 8.364312 6.396988 7.536410 29 Cd 8.760342 6.566526 9.768749 8.892402 8.769997 30 Cd 9.798219 7.920981 8.758985 9.667452 7.608727 31 Cd 8.399045 7.774748 5.549927 8.340643 4.087631 32 Cd 2.890826 6.866040 7.074737 7.727979 7.381124 33 Cd 7.074412 9.442552 2.886647 9.486337 3.440997 34 Te 4.604216 4.634848 8.233018 5.411678 7.475855 35 Te 8.280134 8.325922 4.593095 7.990209 2.863244 36 Cd 9.898137 9.511708 9.898960 11.555217 9.575311 37 Te 11.049901 8.395063 11.037705 10.614128 9.896952 21 22 23 24 25 21 H 0.000000 22 Cd 6.406754 0.000000 23 H 3.572675 7.173772 0.000000 24 Te 11.774253 8.448747 13.148423 0.000000 25 Te 10.363781 5.514354 10.755191 4.561891 0.000000 26 Te 11.383141 8.790412 14.207925 8.609265 9.926805 27 Te 12.301454 9.854430 14.841338 5.366965 8.614026 28 Cd 7.540693 4.096368 8.098998 5.412479 2.956045 29 Cd 9.376701 7.588430 11.043024 2.956479 5.403402 30 Cd 9.880775 8.783105 12.569503 5.524875 8.347197 31 Cd 8.699026 7.532312 11.782562 8.661073 9.635250 32 Cd 9.303748 3.421466 9.465251 6.998277 2.863413 33 Cd 10.317118 7.335765 12.929031 9.841167 9.840556 34 Te 6.933174 2.864746 6.571686 8.161634 4.527607 35 Te 8.422479 7.488185 11.449068 11.003951 10.994257 36 Cd 12.087461 9.553939 14.140999 2.874633 6.993304 37 Te 10.744773 9.894097 12.953433 4.543502 8.138012 26 27 28 29 30 26 Te 0.000000 27 Te 4.578014 0.000000 28 Cd 9.611377 8.648298 0.000000 29 Cd 8.333246 5.536116 4.495708 0.000000 30 Cd 5.393722 2.954668 7.397781 4.071394 0.000000 31 Cd 2.963854 5.463564 8.446542 7.398535 4.525345 32 Cd 9.854679 9.862646 3.496892 7.252416 9.446976 33 Cd 2.863796 7.010881 9.351715 9.418908 7.248759 34 Te 10.969117 10.998752 2.909620 7.344087 9.757462 35 Te 4.527617 8.198282 9.681746 9.755712 7.371536 36 Cd 6.997991 2.875839 7.210140 3.482410 3.472304 37 Te 8.134205 4.551490 7.297015 2.891409 2.890151 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.383731 0.000000 33 Cd 3.493761 8.942997 0.000000 34 Te 9.669252 3.004324 9.941954 0.000000 35 Te 2.901956 9.979608 3.008842 10.083644 0.000000 36 Cd 7.240113 8.924206 8.918848 9.934185 9.954654 37 Te 7.315729 9.932390 9.922282 10.050527 10.066608 36 37 36 Cd 0.000000 37 Te 2.988124 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.179208 -0.168552 2.928959 2 16 0 1.686664 0.891920 4.937640 3 52 0 -0.639534 0.072226 -3.184599 4 6 0 3.106864 -0.328811 5.276146 5 48 0 1.586116 1.844212 -2.708818 6 6 0 4.379566 0.426845 5.678801 7 48 0 -0.059989 -2.677284 -2.550846 8 6 0 5.491344 -0.520187 6.084704 9 48 0 -3.101601 0.967238 -1.982098 10 8 0 6.684959 0.163065 6.274745 11 52 0 2.396049 1.796832 1.860058 12 8 0 5.400981 -1.745446 6.248849 13 52 0 0.792846 -3.011153 2.481968 14 52 0 -2.527905 0.938773 3.077187 15 1 0 2.758165 -0.980275 6.083479 16 52 0 4.392142 1.120048 -2.751364 17 1 0 3.270228 -0.949649 4.392520 18 52 0 1.441376 4.682264 -2.157557 19 1 0 4.740833 1.061368 4.861189 20 48 0 1.379158 4.245121 0.750978 21 1 0 4.184633 1.100541 6.523605 22 48 0 4.376447 0.626705 0.137278 23 1 0 7.401884 -0.452688 6.551687 24 52 0 -1.895302 -4.725884 -1.705623 25 52 0 2.540439 -3.914288 -2.395816 26 52 0 -3.760998 3.664399 -1.213931 27 52 0 -5.318902 -0.638630 -1.091110 28 48 0 2.813607 -3.147223 0.445872 29 48 0 -1.542298 -4.014713 1.142252 30 48 0 -4.144221 -0.917691 1.605612 31 48 0 -2.536070 3.309820 1.461560 32 48 0 4.403004 -1.740340 -2.333112 33 48 0 -1.275654 5.086099 -1.270207 34 52 0 5.485407 -1.995167 0.457843 35 52 0 -0.912055 5.707305 1.651271 36 48 0 -4.266178 -3.308686 -0.909376 37 52 0 -4.279138 -3.771417 2.042674 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109556 0.0105920 0.0081137 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3381.6585149092 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13232 LenP2D= 32984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44808384 A.U. after 13 cycles Convg = 0.5600D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13232 LenP2D= 32984. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000203285 0.000623727 0.000928454 2 16 -0.000186208 -0.000060041 -0.000135104 3 52 0.000784928 0.000267198 0.001762708 4 6 0.000084299 -0.000592176 -0.000131916 5 48 -0.000392463 -0.000072663 -0.000308985 6 6 0.000039466 0.000256466 0.000263427 7 48 0.000096085 -0.000496641 -0.000424178 8 6 0.000067328 0.000047502 0.000143862 9 48 0.000022354 0.000349991 -0.000503345 10 8 0.000053991 -0.000048901 -0.000082511 11 52 -0.000380486 -0.000032667 -0.000113401 12 8 -0.000090068 -0.000057220 -0.000096574 13 52 0.000017922 -0.000202347 -0.000295958 14 52 0.000081354 -0.000108423 -0.000935927 15 1 -0.000137704 0.000138000 0.000005863 16 52 -0.000211163 0.000278015 0.000071787 17 1 0.000021179 0.000096113 0.000132340 18 52 -0.000171933 -0.000183914 0.000040165 19 1 0.000063803 -0.000033398 0.000026765 20 48 -0.000125552 -0.000056888 0.000004669 21 1 -0.000145039 -0.000125997 -0.000078772 22 48 -0.000115277 0.000001039 -0.000121159 23 1 0.000043070 0.000115266 -0.000051537 24 52 -0.000173195 -0.000152563 -0.000141005 25 52 -0.000048968 -0.000086442 -0.000258345 26 52 0.000136388 0.000015447 -0.000381950 27 52 -0.000157867 0.000274972 -0.000145080 28 48 0.000202988 0.000122898 -0.000138415 29 48 -0.000026203 -0.000003109 0.000223478 30 48 0.000074266 -0.000104225 0.000320620 31 48 -0.000037150 -0.000113759 0.000440904 32 48 -0.000047593 -0.000306841 -0.000111823 33 48 -0.000145519 0.000086825 -0.000433745 34 52 0.000025084 -0.000095867 0.000356303 35 52 0.000147007 0.000254127 0.000403317 36 48 -0.000030008 -0.000064321 -0.000434617 37 52 0.000457601 0.000070817 0.000199685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001762708 RMS 0.000305879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000554292 RMS 0.000160130 Search for a local minimum. Step number 41 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 40 41 DE= -5.42D-04 DEPred=-3.35D-04 R= 1.62D+00 SS= 1.41D+00 RLast= 3.25D-01 DXNew= 4.2426D+00 9.7621D-01 Trust test= 1.62D+00 RLast= 3.25D-01 DXMaxT set to 2.52D+00 ITU= 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00085 0.00157 0.00246 0.00440 0.00511 Eigenvalues --- 0.00845 0.00909 0.01033 0.01188 0.01354 Eigenvalues --- 0.01391 0.01531 0.01710 0.01878 0.01930 Eigenvalues --- 0.01973 0.01976 0.02470 0.02520 0.02629 Eigenvalues --- 0.02891 0.03638 0.03657 0.03950 0.04061 Eigenvalues --- 0.04198 0.04601 0.04730 0.04867 0.05095 Eigenvalues --- 0.05124 0.05268 0.05622 0.05797 0.06000 Eigenvalues --- 0.06188 0.06308 0.06461 0.06518 0.06584 Eigenvalues --- 0.06658 0.06729 0.06924 0.06989 0.07037 Eigenvalues --- 0.07201 0.07271 0.07398 0.07483 0.07573 Eigenvalues --- 0.07617 0.07638 0.07722 0.07752 0.07801 Eigenvalues --- 0.07922 0.08165 0.08257 0.08325 0.08405 Eigenvalues --- 0.08452 0.08740 0.08863 0.08922 0.09195 Eigenvalues --- 0.09375 0.09436 0.09661 0.09883 0.10269 Eigenvalues --- 0.10306 0.10942 0.11334 0.11617 0.12134 Eigenvalues --- 0.12217 0.12285 0.13109 0.13501 0.13667 Eigenvalues --- 0.14038 0.15238 0.15581 0.15675 0.16216 Eigenvalues --- 0.16715 0.17206 0.18156 0.19122 0.20170 Eigenvalues --- 0.21994 0.22492 0.22667 0.24415 0.25652 Eigenvalues --- 0.26408 0.28646 0.30064 0.36309 0.37233 Eigenvalues --- 0.37280 0.37520 0.47485 0.54567 0.82896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-8.26396681D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.34422 -0.98507 0.10259 -0.67081 0.20907 Iteration 1 RMS(Cart)= 0.04706830 RMS(Int)= 0.02128698 Iteration 2 RMS(Cart)= 0.02078434 RMS(Int)= 0.00662751 Iteration 3 RMS(Cart)= 0.00866655 RMS(Int)= 0.00201926 Iteration 4 RMS(Cart)= 0.00003080 RMS(Int)= 0.00201917 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00201917 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.15165 -0.00003 -0.00162 0.00302 0.00140 5.15305 R2 11.66497 0.00055 0.60416 0.02196 0.62821 12.29318 R3 5.95179 -0.00043 0.03370 -0.01323 0.01840 5.97019 R4 5.56001 -0.00042 -0.01170 -0.00378 -0.01751 5.54250 R5 5.53422 -0.00028 -0.01621 0.00048 -0.01742 5.51680 R6 3.59631 -0.00024 0.00050 -0.00170 -0.00120 3.59511 R7 5.45075 -0.00021 0.02316 -0.00081 0.02552 5.47627 R8 5.44337 -0.00018 0.01914 -0.00107 0.02156 5.46493 R9 5.44714 -0.00008 0.01973 -0.00123 0.02171 5.46885 R10 2.89869 -0.00005 -0.00025 0.00027 0.00002 2.89871 R11 2.06818 0.00014 -0.00050 0.00074 0.00024 2.06842 R12 2.06398 0.00016 -0.00030 0.00076 0.00046 2.06443 R13 5.47695 -0.00003 0.00867 0.00082 0.01016 5.48711 R14 5.47022 -0.00002 0.00798 0.00162 0.01047 5.48068 R15 2.86446 0.00009 0.00015 0.00010 0.00026 2.86472 R16 2.07149 0.00007 -0.00021 0.00001 -0.00021 2.07129 R17 2.07488 0.00016 -0.00025 0.00088 0.00063 2.07551 R18 5.43753 0.00008 0.00841 0.00245 0.01175 5.44929 R19 5.44964 0.00001 0.00585 0.00177 0.00874 5.45838 R20 2.62370 0.00016 0.00007 0.00023 0.00030 2.62401 R21 2.34232 0.00002 -0.00016 0.00011 -0.00005 2.34228 R22 5.44410 0.00014 0.00670 0.00222 0.00981 5.45392 R23 5.44067 0.00006 0.00911 0.00127 0.01116 5.45183 R24 1.86100 0.00013 -0.00012 0.00031 0.00019 1.86119 R25 5.43054 -0.00008 -0.00240 -0.00192 -0.00531 5.42522 R26 5.43083 -0.00006 -0.00446 -0.00002 -0.00518 5.42565 R27 5.42706 -0.00009 0.00576 -0.00224 0.00295 5.43001 R28 5.42943 -0.00015 0.00334 -0.00281 -0.00021 5.42921 R29 5.41942 -0.00002 0.00266 0.00113 0.00319 5.42261 R30 5.42196 -0.00006 0.00580 -0.00058 0.00463 5.42659 R31 5.53786 -0.00008 -0.01104 0.00439 -0.00693 5.53093 R32 5.46287 -0.00026 -0.00084 -0.00442 -0.00647 5.45639 R33 5.55931 -0.00026 -0.01218 0.00266 -0.01019 5.54912 R34 5.45497 -0.00013 -0.00073 -0.00319 -0.00513 5.44984 R35 5.41075 -0.00024 0.00278 -0.00228 0.00043 5.41118 R36 5.41359 -0.00014 0.00309 -0.00213 0.00093 5.41451 R37 5.58694 -0.00046 -0.01357 -0.00018 -0.01438 5.57256 R38 5.43227 -0.00010 -0.00237 -0.00342 -0.00697 5.42530 R39 5.58612 -0.00026 -0.00018 -0.00140 -0.00213 5.58398 R40 5.41107 -0.00011 -0.00829 -0.00189 -0.01132 5.39975 R41 5.60087 -0.00052 -0.00239 -0.00355 -0.00653 5.59434 R42 5.41179 -0.00008 -0.00838 -0.00200 -0.01157 5.40022 R43 5.58351 -0.00041 -0.01205 0.00046 -0.01207 5.57144 R44 5.43455 -0.00013 -0.00435 -0.00362 -0.00916 5.42539 R45 5.49839 -0.00025 -0.00238 -0.00168 -0.00378 5.49461 R46 5.46397 -0.00026 0.00336 -0.00163 0.00181 5.46579 R47 5.46159 -0.00015 0.00505 -0.00038 0.00484 5.46644 R48 5.48390 -0.00016 0.00125 0.00102 0.00252 5.48642 A1 2.47822 0.00007 -0.02691 0.00187 -0.02563 2.45258 A2 1.17896 0.00002 -0.00637 0.00141 -0.00570 1.17326 A3 1.95243 -0.00014 -0.00812 0.00014 -0.00660 1.94583 A4 1.90368 -0.00034 0.01201 -0.00786 0.00429 1.90797 A5 1.30041 0.00005 -0.02102 0.00066 -0.02038 1.28002 A6 1.48558 0.00016 0.00124 0.00207 0.00337 1.48895 A7 1.48346 0.00021 0.00438 0.00363 0.00834 1.49180 A8 1.98726 -0.00001 -0.01258 0.00002 -0.01105 1.97622 A9 2.01735 -0.00006 -0.01045 -0.00069 -0.00935 2.00800 A10 2.17218 0.00029 0.01141 0.00395 0.01787 2.19005 A11 1.86941 -0.00035 -0.00672 0.00006 -0.00666 1.86275 A12 1.32663 -0.00015 -0.09161 0.00021 -0.09213 1.23450 A13 1.28511 -0.00024 -0.10010 -0.00207 -0.10209 1.18301 A14 1.27890 -0.00021 -0.09743 -0.00079 -0.09848 1.18042 A15 1.97671 -0.00010 -0.08059 -0.00014 -0.09068 1.88603 A16 1.98177 -0.00019 -0.08106 -0.00076 -0.09132 1.89046 A17 1.95675 -0.00023 -0.08857 -0.00134 -0.09907 1.85768 A18 1.92823 0.00006 -0.00063 0.00150 0.00087 1.92910 A19 1.84966 0.00002 0.00145 0.00094 0.00240 1.85206 A20 1.90957 -0.00005 -0.00039 -0.00049 -0.00088 1.90869 A21 1.94331 0.00007 0.00004 -0.00039 -0.00034 1.94296 A22 1.94797 -0.00006 -0.00111 -0.00050 -0.00161 1.94636 A23 1.88189 -0.00004 0.00078 -0.00106 -0.00028 1.88160 A24 2.20326 -0.00004 0.00979 -0.00038 0.00801 2.21127 A25 2.20823 0.00006 0.01243 0.00108 0.01243 2.22067 A26 1.87148 -0.00003 -0.02426 -0.00054 -0.02847 1.84301 A27 1.95095 0.00012 0.00006 0.00036 0.00042 1.95137 A28 1.94208 -0.00003 0.00039 0.00116 0.00155 1.94363 A29 1.93578 -0.00012 -0.00022 -0.00212 -0.00234 1.93344 A30 1.89616 -0.00001 0.00062 0.00092 0.00154 1.89770 A31 1.88339 -0.00002 -0.00058 -0.00110 -0.00168 1.88171 A32 1.85170 0.00005 -0.00032 0.00079 0.00047 1.85218 A33 2.23430 0.00013 0.02605 0.00112 0.02603 2.26033 A34 2.21766 0.00007 0.02092 0.00082 0.02080 2.23847 A35 1.82758 -0.00019 -0.03704 -0.00235 -0.04339 1.78419 A36 1.93879 0.00009 -0.00006 0.00056 0.00051 1.93931 A37 2.21377 -0.00007 0.00053 -0.00079 -0.00025 2.21352 A38 2.13058 -0.00003 -0.00052 0.00021 -0.00030 2.13029 A39 2.21109 0.00008 0.02051 0.00069 0.02103 2.23212 A40 2.23157 0.00008 0.02583 0.00025 0.02571 2.25728 A41 1.83735 -0.00015 -0.03843 -0.00152 -0.04364 1.79371 A42 1.93548 0.00006 0.00010 -0.00008 0.00003 1.93550 A43 1.99715 -0.00002 0.01455 0.00056 0.01497 2.01212 A44 2.02017 -0.00002 0.01634 0.00087 0.01722 2.03739 A45 1.93839 -0.00001 -0.00176 -0.00349 -0.00459 1.93380 A46 1.87574 -0.00003 -0.00450 0.00011 -0.00490 1.87084 A47 1.81192 -0.00018 -0.00829 -0.00224 -0.01179 1.80013 A48 1.79748 0.00003 -0.00255 -0.00220 -0.00449 1.79299 A49 1.82373 -0.00023 -0.01134 -0.00406 -0.01663 1.80710 A50 1.86147 0.00003 -0.00680 -0.00007 -0.00752 1.85395 A51 1.81770 -0.00020 -0.00745 -0.00670 -0.01395 1.80375 A52 1.59321 0.00010 0.01272 0.00244 0.01623 1.60944 A53 1.82218 0.00000 0.00046 0.00113 0.00039 1.82256 A54 1.25648 -0.00010 -0.00151 0.00019 -0.00118 1.25530 A55 1.61446 0.00005 0.01229 0.00240 0.01597 1.63043 A56 1.81601 0.00007 0.00121 0.00112 0.00143 1.81744 A57 1.26292 -0.00012 -0.00199 -0.00093 -0.00285 1.26007 A58 2.09518 0.00005 -0.01172 0.00298 -0.01028 2.08490 A59 2.21041 0.00024 -0.00622 0.00026 -0.00474 2.20567 A60 1.82545 -0.00027 0.00666 -0.00147 0.00538 1.83083 A61 2.12474 -0.00003 -0.01232 0.00304 -0.01070 2.11404 A62 2.18013 0.00019 -0.00359 -0.00046 -0.00303 2.17710 A63 1.83620 -0.00015 0.00583 -0.00209 0.00370 1.83991 A64 1.60634 0.00005 0.01633 0.00223 0.02067 1.62701 A65 1.83012 -0.00001 0.00204 0.00040 0.00168 1.83180 A66 1.27978 -0.00005 -0.00057 0.00061 -0.00003 1.27974 A67 1.59450 0.00023 0.02215 0.00440 0.02852 1.62301 A68 1.83596 -0.00009 0.00055 -0.00046 -0.00060 1.83535 A69 1.28891 -0.00009 0.00158 0.00160 0.00311 1.29202 A70 1.60490 0.00013 0.02211 0.00396 0.02783 1.63273 A71 1.83475 0.00002 0.00302 0.00107 0.00342 1.83817 A72 1.28540 -0.00008 0.00232 0.00153 0.00373 1.28913 A73 1.59975 0.00004 0.02114 0.00282 0.02572 1.62547 A74 1.82916 0.00003 0.00252 0.00163 0.00347 1.83263 A75 1.27563 -0.00002 0.00106 0.00116 0.00207 1.27770 A76 2.25083 -0.00019 -0.01612 0.00059 -0.01664 2.23419 A77 2.24522 0.00025 0.01519 0.00013 0.01642 2.26164 A78 1.76354 -0.00007 0.00247 -0.00122 0.00162 1.76516 A79 2.25264 0.00008 -0.00101 0.00286 0.00061 2.25325 A80 2.20769 0.00009 -0.00467 -0.00217 -0.00573 2.20196 A81 1.77950 -0.00018 0.00604 -0.00089 0.00528 1.78479 A82 2.25398 0.00018 -0.00096 0.00518 0.00318 2.25716 A83 2.19925 0.00005 -0.00192 -0.00327 -0.00425 2.19500 A84 1.78515 -0.00023 0.00399 -0.00171 0.00242 1.78757 A85 2.22478 0.00009 -0.00836 0.00510 -0.00427 2.22051 A86 2.27094 0.00010 0.00964 -0.00358 0.00690 2.27784 A87 1.76345 -0.00020 0.00142 -0.00171 0.00006 1.76351 A88 2.41225 0.00003 -0.02613 0.00066 -0.02768 2.38457 A89 2.42408 -0.00017 -0.02925 -0.00113 -0.03251 2.39158 A90 1.57725 -0.00012 -0.00898 -0.00002 -0.00973 1.56752 A91 1.57616 -0.00007 -0.00770 -0.00056 -0.00909 1.56707 A92 2.40704 -0.00011 -0.03366 -0.00129 -0.03714 2.36990 A93 1.56260 0.00011 -0.00695 0.00258 -0.00536 1.55724 D1 -1.68722 -0.00004 0.02168 -0.00312 0.01907 -1.66815 D2 -1.62486 0.00008 0.00232 0.00232 0.00452 -1.62034 D3 0.25673 0.00012 -0.01124 0.00271 -0.00743 0.24930 D4 2.72830 0.00003 0.01859 0.00033 0.01744 2.74575 D5 0.05187 0.00008 -0.01944 0.00510 -0.01477 0.03710 D6 2.14315 0.00015 -0.01977 0.00579 -0.01445 2.12870 D7 -2.04803 0.00012 -0.01957 0.00571 -0.01368 -2.06171 D8 -0.00794 -0.00003 -0.00066 -0.00013 -0.00097 -0.00891 D9 2.08334 0.00005 -0.00099 0.00055 -0.00065 2.08269 D10 -2.10784 0.00002 -0.00079 0.00047 0.00012 -2.10772 D11 -2.03990 0.00005 0.00622 0.00073 0.00725 -2.03265 D12 0.05138 0.00012 0.00589 0.00141 0.00757 0.05894 D13 2.14339 0.00009 0.00609 0.00133 0.00834 2.15173 D14 2.05683 -0.00018 -0.00608 -0.00234 -0.00901 2.04782 D15 -2.13508 -0.00011 -0.00640 -0.00166 -0.00869 -2.14377 D16 -0.04307 -0.00014 -0.00621 -0.00174 -0.00792 -0.05099 D17 -1.94369 0.00002 0.00426 0.00148 0.00561 -1.93808 D18 2.05150 0.00008 -0.02808 0.00528 -0.02176 2.02974 D19 1.15806 -0.00004 0.01605 -0.00189 0.01373 1.17180 D20 -1.12993 0.00001 -0.01629 0.00191 -0.01364 -1.14357 D21 2.50788 0.00017 0.01214 0.00084 0.01156 2.51944 D22 0.21989 0.00023 -0.02021 0.00464 -0.01581 0.20408 D23 -0.17750 -0.00034 0.01805 -0.00681 0.01138 -0.16611 D24 -2.46549 -0.00028 -0.01429 -0.00301 -0.01599 -2.48148 D25 -1.61590 -0.00014 0.02973 -0.00531 0.02429 -1.59161 D26 2.77072 -0.00009 0.03763 -0.00198 0.03581 2.80653 D27 0.91249 -0.00003 -0.00385 -0.00190 -0.00596 0.90653 D28 -0.98408 0.00003 0.00405 0.00144 0.00556 -0.97851 D29 -0.32103 -0.00017 0.01521 -0.00366 0.01245 -0.30858 D30 -2.21759 -0.00011 0.02311 -0.00033 0.02397 -2.19362 D31 2.31774 0.00028 0.00017 0.00324 0.00325 2.32099 D32 0.42118 0.00034 0.00807 0.00657 0.01477 0.43594 D33 -2.79231 -0.00002 -0.03061 -0.00238 -0.03247 -2.82478 D34 1.57230 0.00028 -0.01489 0.00677 -0.00764 1.56466 D35 0.98170 -0.00009 -0.00567 -0.00360 -0.00938 0.97232 D36 -0.93687 0.00021 0.01005 0.00555 0.01544 -0.92143 D37 2.20643 0.00010 -0.02390 -0.00070 -0.02564 2.18079 D38 0.28786 0.00040 -0.00818 0.00844 -0.00081 0.28705 D39 -0.42465 -0.00037 -0.00802 -0.00792 -0.01604 -0.44069 D40 -2.34322 -0.00007 0.00770 0.00123 0.00879 -2.33444 D41 2.54548 -0.00011 0.03125 -0.02442 0.00683 2.55231 D42 -1.63049 0.00002 0.03184 -0.02348 0.00836 -1.62213 D43 0.39420 -0.00003 0.03333 -0.02446 0.00887 0.40307 D44 1.59544 0.00001 0.07029 -0.00468 0.06650 1.66193 D45 -1.57097 -0.00002 -0.07032 0.00522 -0.06641 -1.63739 D46 0.46161 0.00034 0.20318 -0.00242 0.19444 0.65605 D47 -2.70480 0.00031 0.06258 0.00749 0.06153 -2.64327 D48 2.71945 -0.00024 -0.06029 -0.00514 -0.05755 2.66189 D49 -0.44697 -0.00027 -0.20090 0.00477 -0.19046 -0.63743 D50 1.49064 0.00001 0.06737 -0.00305 0.06639 1.55703 D51 -1.54503 -0.00003 -0.06655 0.00301 -0.06515 -1.61017 D52 2.64939 -0.00026 -0.05976 -0.00396 -0.05460 2.59480 D53 -0.38628 -0.00030 -0.19369 0.00210 -0.18613 -0.57240 D54 0.37888 0.00029 0.19638 -0.00156 0.18860 0.56749 D55 -2.65679 0.00025 0.06245 0.00450 0.05707 -2.59972 D56 1.53787 0.00005 0.06065 -0.00411 0.05791 1.59578 D57 -1.50529 0.00002 -0.05913 0.00494 -0.05603 -1.56132 D58 0.38547 0.00026 0.18697 -0.00428 0.17713 0.56260 D59 -2.65769 0.00023 0.06719 0.00477 0.06318 -2.59450 D60 2.65337 -0.00025 -0.06979 -0.00637 -0.06644 2.58694 D61 -0.38978 -0.00028 -0.18957 0.00268 -0.18038 -0.57016 D62 3.04560 0.00003 0.00009 -0.00782 -0.00773 3.03787 D63 -1.11410 0.00008 0.00122 -0.00556 -0.00435 -1.11845 D64 0.94286 0.00005 0.00092 -0.00520 -0.00427 0.93859 D65 0.99522 -0.00009 -0.00135 -0.00970 -0.01105 0.98417 D66 3.11870 -0.00003 -0.00022 -0.00745 -0.00767 3.11103 D67 -1.10752 -0.00006 -0.00052 -0.00708 -0.00759 -1.11511 D68 -1.10875 -0.00004 -0.00162 -0.00773 -0.00935 -1.11810 D69 1.01473 0.00001 -0.00049 -0.00548 -0.00597 1.00876 D70 3.07169 -0.00002 -0.00078 -0.00511 -0.00589 3.06580 D71 -1.62265 -0.00014 -0.12350 0.00229 -0.12256 -1.74521 D72 -0.37076 -0.00022 -0.12190 0.00306 -0.11957 -0.49033 D73 1.53983 -0.00012 -0.00673 -0.00606 -0.01324 1.52659 D74 2.79172 -0.00019 -0.00513 -0.00529 -0.01024 2.78147 D75 1.60754 0.00013 0.12370 -0.00404 0.12135 1.72889 D76 0.34327 0.00024 0.12294 -0.00363 0.12038 0.46365 D77 -1.55501 0.00010 0.00663 0.00432 0.01117 -1.54384 D78 -2.81928 0.00021 0.00586 0.00473 0.01020 -2.80908 D79 3.00334 0.00004 -0.00957 -0.02279 -0.03236 2.97099 D80 -0.14688 -0.00003 -0.01029 -0.02547 -0.03576 -0.18264 D81 0.85361 0.00001 -0.01054 -0.02513 -0.03568 0.81793 D82 -2.29662 -0.00007 -0.01127 -0.02782 -0.03908 -2.33570 D83 -1.14679 -0.00004 -0.01019 -0.02596 -0.03614 -1.18293 D84 1.98617 -0.00011 -0.01091 -0.02864 -0.03955 1.94662 D85 -1.55106 -0.00020 -0.12295 -0.00088 -0.12564 -1.67670 D86 -0.27199 -0.00024 -0.11941 0.00033 -0.12026 -0.39226 D87 1.50319 -0.00016 -0.01115 -0.00576 -0.01772 1.48547 D88 2.78226 -0.00020 -0.00761 -0.00455 -0.01235 2.76991 D89 1.53083 0.00009 0.11147 -0.00015 0.11222 1.64305 D90 0.24579 0.00012 0.10379 -0.00305 0.10123 0.34702 D91 -1.52454 0.00004 0.00070 0.00464 0.00578 -1.51876 D92 -2.80958 0.00007 -0.00698 0.00174 -0.00521 -2.81478 D93 3.12646 -0.00001 -0.00220 0.00077 -0.00143 3.12503 D94 -0.00698 0.00006 -0.00152 0.00331 0.00179 -0.00519 D95 -1.52843 -0.00016 -0.10746 0.00026 -0.10829 -1.63672 D96 -0.24413 -0.00021 -0.09936 0.00288 -0.09702 -0.34115 D97 1.53264 -0.00012 -0.00809 -0.00708 -0.01547 1.51717 D98 2.81694 -0.00017 0.00001 -0.00447 -0.00420 2.81274 D99 1.56330 0.00023 0.11461 0.00002 0.11625 1.67954 D100 0.29024 0.00024 0.10821 -0.00186 0.10741 0.39764 D101 -1.49651 0.00020 0.01400 0.00745 0.02191 -1.47460 D102 -2.76957 0.00020 0.00760 0.00558 0.01307 -2.75650 D103 -1.87502 0.00005 -0.00451 0.00002 -0.00365 -1.87867 D104 0.61150 0.00000 -0.02367 0.00305 -0.02031 0.59119 D105 0.45201 -0.00001 0.03321 -0.00162 0.03193 0.48394 D106 2.93854 -0.00006 0.01405 0.00141 0.01527 2.95380 D107 1.85507 -0.00008 0.00345 -0.00196 0.00073 1.85580 D108 -0.65615 -0.00005 0.02200 -0.00231 0.01937 -0.63678 D109 -0.46040 -0.00002 -0.03378 -0.00010 -0.03408 -0.49449 D110 -2.97163 0.00001 -0.01524 -0.00045 -0.01545 -2.98707 D111 -1.82802 0.00014 0.00156 0.00357 0.00674 -1.82128 D112 1.03691 0.00008 0.01337 0.00044 0.01512 1.05203 D113 0.07857 -0.00006 -0.01042 0.00022 -0.00980 0.06877 D114 2.94350 -0.00012 0.00139 -0.00290 -0.00142 2.94207 D115 1.84389 -0.00003 -0.00522 -0.00134 -0.00717 1.83672 D116 -0.92791 0.00004 -0.00809 -0.00033 -0.00877 -0.93668 D117 -0.11025 0.00006 0.00365 0.00011 0.00372 -0.10653 D118 -2.88204 0.00012 0.00079 0.00112 0.00211 -2.87992 D119 -1.83909 0.00011 0.00535 0.00334 0.00921 -1.82987 D120 0.92772 0.00003 0.01109 0.00376 0.01516 0.94288 D121 0.11117 -0.00002 -0.00946 -0.00080 -0.01003 0.10114 D122 2.87797 -0.00010 -0.00371 -0.00037 -0.00408 2.87389 D123 1.84682 -0.00029 -0.00468 -0.00680 -0.01275 1.83407 D124 -1.01547 -0.00019 -0.02201 -0.00553 -0.02859 -1.04407 D125 -0.07596 0.00003 0.01375 0.00048 0.01391 -0.06206 D126 -2.93826 0.00013 -0.00358 0.00176 -0.00194 -2.94020 D127 -0.38032 0.00003 0.00641 0.00136 0.00569 -0.37462 D128 2.23664 0.00011 -0.01073 0.00179 -0.01092 2.22571 D129 -2.20827 0.00005 0.01017 0.00098 0.01056 -2.19772 D130 0.40868 0.00013 -0.00697 0.00141 -0.00606 0.40262 D131 0.25100 -0.00001 -0.01943 -0.00516 -0.02545 0.22556 D132 1.76260 0.00007 -0.00614 -0.00284 -0.00826 1.75434 D133 0.38552 0.00004 -0.00580 0.00119 -0.00260 0.38292 D134 -2.22661 -0.00007 0.01260 -0.00145 0.01304 -2.21356 D135 2.19980 0.00010 -0.00845 0.00164 -0.00608 2.19373 D136 -0.41232 -0.00001 0.00995 -0.00100 0.00956 -0.40276 D137 -0.21982 -0.00011 0.01584 0.00353 0.02023 -0.19959 D138 -1.75825 -0.00011 0.00344 0.00155 0.00416 -1.75408 D139 -0.92353 0.00029 0.01710 -0.00093 0.01654 -0.90699 D140 1.64176 0.00031 -0.00472 0.00301 -0.00244 1.63931 D141 0.95628 -0.00025 -0.01873 -0.00109 -0.02018 0.93610 D142 -1.63907 -0.00024 0.00236 -0.00288 0.00009 -1.63897 D143 -0.57177 -0.00013 -0.01664 -0.00108 -0.01956 -0.59133 D144 2.26826 -0.00015 -0.01574 -0.00233 -0.01994 2.24832 D145 -2.40269 -0.00011 -0.01373 -0.00080 -0.01517 -2.41786 D146 0.43734 -0.00012 -0.01283 -0.00205 -0.01554 0.42180 D147 0.18831 0.00011 -0.01781 -0.00054 -0.01980 0.16852 D148 1.71801 0.00016 -0.00092 0.00192 0.00199 1.72001 D149 0.62232 0.00012 0.02805 0.00058 0.03040 0.65272 D150 -2.30015 0.00012 0.01623 0.00295 0.02104 -2.27912 D151 2.46240 -0.00003 0.02188 -0.00128 0.02144 2.48384 D152 -0.46007 -0.00003 0.01005 0.00110 0.01208 -0.44800 D153 -0.19430 0.00007 0.02672 0.00533 0.03319 -0.16111 D154 -1.71200 -0.00018 0.00248 -0.00002 0.00138 -1.71061 D155 -0.62139 -0.00008 -0.02976 -0.00034 -0.03170 -0.65309 D156 2.30372 -0.00013 -0.01493 -0.00191 -0.01833 2.28538 D157 -2.45733 -0.00007 -0.02615 -0.00023 -0.02712 -2.48445 D158 0.46778 -0.00012 -0.01132 -0.00179 -0.01376 0.45402 D159 0.17584 0.00010 -0.02519 -0.00313 -0.02940 0.14643 D160 1.70414 0.00021 -0.00157 0.00126 0.00063 1.70477 D161 0.56539 0.00007 0.02112 0.00088 0.02354 0.58893 D162 -2.26829 0.00011 0.01718 0.00117 0.01986 -2.24843 D163 2.39751 0.00009 0.01708 0.00166 0.01931 2.41682 D164 -0.43617 0.00013 0.01314 0.00195 0.01563 -0.42054 D165 -0.19656 -0.00012 0.02304 0.00108 0.02530 -0.17126 D166 -1.71828 -0.00015 0.00066 -0.00178 -0.00200 -1.72027 D167 -1.25787 0.00022 -0.01643 0.00218 -0.01467 -1.27254 D168 1.66560 0.00015 -0.01016 -0.00011 -0.01106 1.65455 D169 1.17837 -0.00017 0.01100 0.00098 0.01225 1.19063 D170 -1.67229 -0.00016 0.00938 0.00101 0.01121 -1.66108 D171 -1.17162 0.00014 -0.01509 -0.00307 -0.01828 -1.18990 D172 1.67515 0.00013 -0.01112 -0.00135 -0.01307 1.66208 D173 1.23681 -0.00028 0.02357 0.00058 0.02434 1.26115 D174 -1.67998 -0.00022 0.01114 0.00062 0.01241 -1.66757 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.493823 0.001800 NO RMS Displacement 0.045047 0.001200 NO Predicted change in Energy=-8.437760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.473686 -0.341278 -1.810108 2 16 0 -4.627766 -0.621370 -4.387283 3 52 0 -3.102731 0.146832 4.228008 4 6 0 -4.556457 1.127257 -5.133299 5 48 0 -0.903868 -0.016607 2.347525 6 6 0 -3.405160 1.235590 -6.141131 7 48 0 -4.732741 2.423828 3.505842 8 6 0 -3.409618 2.570355 -6.859789 9 48 0 -4.768666 -2.194571 3.884977 10 8 0 -2.248550 2.742943 -7.601573 11 52 0 -2.325120 -0.347889 -2.070089 12 8 0 -4.307444 3.424520 -6.834902 13 52 0 -6.589119 2.328406 -1.329600 14 52 0 -6.644035 -2.855836 -0.899077 15 1 0 -5.524934 1.291270 -5.616217 16 52 0 0.559727 2.208872 1.191527 17 1 0 -4.455595 1.860105 -4.329426 18 52 0 0.518845 -2.402560 1.514109 19 1 0 -2.433064 1.102091 -5.652671 20 48 0 -1.009538 -2.655294 -0.980491 21 1 0 -3.476169 0.445022 -6.900242 22 48 0 -0.960915 2.059748 -1.304837 23 1 0 -2.261491 3.604286 -8.079010 24 52 0 -7.573006 2.817421 3.811377 25 52 0 -3.891077 4.925928 2.333559 26 52 0 -3.953002 -4.852177 3.109522 27 52 0 -7.615140 -2.483647 4.255326 28 48 0 -4.434910 3.997514 -0.418498 29 48 0 -8.156710 1.962646 1.050128 30 48 0 -8.191467 -2.085685 1.391444 31 48 0 -4.490377 -4.377971 0.237188 32 48 0 -1.339168 4.383893 1.167871 33 48 0 -1.400281 -4.526097 1.867108 34 52 0 -1.951849 4.710602 -1.752728 35 52 0 -2.021944 -5.333703 -0.955495 36 48 0 -8.673374 0.171300 3.983289 37 52 0 -10.220598 -0.024742 1.445669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.726878 0.000000 3 Te 6.505270 8.782888 0.000000 4 C 3.747198 1.902450 9.524107 0.000000 5 Cd 6.186643 7.719507 2.897917 8.403127 0.000000 6 C 5.052036 2.831792 10.430528 1.533932 8.937658 7 Cd 6.037726 8.460832 2.891914 8.737672 4.685903 8 C 6.183628 4.217140 11.353717 2.525577 9.886646 9 Cd 6.030402 8.421705 2.893990 9.612953 4.695098 10 O 7.311291 5.225986 12.141187 3.745565 10.411908 11 Te 3.159288 3.278164 6.365175 4.066715 4.652420 12 O 6.386697 4.739479 11.600972 2.869648 10.379915 13 Te 2.932967 4.679478 6.913840 4.476896 7.165362 14 Te 2.919366 4.607143 6.916925 6.176701 7.179913 15 H 4.141776 2.444050 10.202235 1.094559 9.299784 16 Te 7.205216 8.126713 5.185154 8.206622 2.903652 17 H 3.497078 2.488113 8.831491 1.092452 7.792207 18 Te 7.156097 8.030359 5.194272 9.077792 2.900253 19 H 5.108226 3.064023 9.949311 2.186132 8.221499 20 Cd 5.096228 5.369791 6.273901 6.643352 4.248473 21 H 5.524292 2.962824 11.138507 2.180494 9.609944 22 Cd 5.136665 5.489596 6.233698 5.334284 4.201696 23 H 8.073710 6.089685 12.811103 4.481044 11.120550 24 Te 6.781269 9.365775 5.223886 9.589757 7.392697 25 Te 6.886079 8.745567 5.200979 8.403963 5.775142 26 Te 6.845688 8.634647 5.192694 10.201072 5.767200 27 Te 6.779754 9.332051 5.223218 10.513822 7.400484 28 Cd 4.673408 6.092826 6.180006 5.521095 6.019328 29 Cd 4.548367 6.978254 6.240098 7.203781 7.629181 30 Cd 4.547442 6.945350 6.239028 8.130717 7.635723 31 Cd 4.631761 5.959586 6.190805 7.691165 6.028107 32 Cd 6.949089 8.168676 5.516093 7.788540 4.576622 33 Cd 6.901250 8.048662 5.505312 9.535593 4.562097 34 Te 6.158581 6.521605 7.610633 5.572486 6.344828 35 Te 6.129372 6.385418 7.620570 8.100728 6.358581 36 Cd 6.638086 9.330688 5.576070 10.048633 7.942056 37 Te 5.764847 8.103029 7.644271 8.757421 9.360281 6 7 8 9 10 6 C 0.000000 7 Cd 9.810121 0.000000 8 C 1.515944 10.450762 0.000000 9 Cd 10.684006 4.634074 11.832224 0.000000 10 O 2.396404 11.386295 1.388565 12.754249 0.000000 11 Te 4.499698 6.676081 5.712575 6.696563 6.336910 12 O 2.467154 10.397752 1.239479 12.112089 2.300300 13 Te 5.872195 5.180419 6.383632 7.138851 7.638719 14 Te 7.396567 7.136610 8.685337 5.180874 9.777017 15 H 2.184508 9.226171 2.767145 10.148681 4.096790 16 Te 8.392585 5.780352 8.983877 7.418676 9.246094 17 H 2.185339 7.860408 2.828649 9.165960 4.044428 18 Te 9.340056 7.405415 10.501660 5.798452 10.827295 19 H 1.096077 9.534875 2.136959 10.358076 2.554342 20 Cd 6.892763 7.732199 8.223985 6.165719 8.632197 21 H 1.098312 10.666828 2.126759 11.178504 2.698028 22 Cd 5.481178 6.123876 6.092156 7.715722 6.463253 23 H 3.267120 11.904174 1.968174 13.529584 0.984899 24 Te 10.905298 2.883639 11.457251 5.743675 12.594078 25 Te 9.256084 2.888451 9.502535 7.340201 10.303891 26 Te 11.087633 7.328390 12.440916 2.886089 13.240791 27 Te 11.817063 5.740493 12.914145 2.884985 14.025106 28 Cd 6.437168 4.238589 6.676693 7.548060 7.612535 29 Cd 8.649858 4.238725 9.245051 6.066109 10.505577 30 Cd 9.522567 6.063759 10.612617 4.236169 11.811362 31 Cd 8.565787 7.550319 9.990713 4.260405 10.824942 32 Cd 8.222022 4.563365 8.486401 7.900652 8.967878 33 Cd 10.067198 7.879860 11.426101 4.566599 11.967223 34 Te 5.783244 6.373010 5.726065 9.348775 6.178082 35 Te 8.482908 9.350467 9.962955 6.389742 10.462022 36 Cd 11.462577 4.564036 12.289626 4.566591 13.494471 37 Te 10.276097 6.352667 11.050095 6.354679 12.371994 11 12 13 14 15 11 Te 0.000000 12 O 6.392505 0.000000 13 Te 5.088474 6.059361 0.000000 14 Te 5.129726 8.951901 5.202377 0.000000 15 H 5.049820 2.741939 4.536875 6.379834 0.000000 16 Te 5.049505 9.465237 7.581317 9.050749 9.176627 17 H 3.810350 2.957491 3.710820 6.228697 1.767171 18 Te 5.015603 11.267382 8.999548 7.572039 10.050532 19 H 3.866392 3.210085 6.120913 7.482921 3.097867 20 Cd 2.870905 9.061702 7.489384 5.638652 7.579850 21 H 5.028320 3.093977 6.653544 7.546192 2.561697 22 Cd 2.871129 6.606321 5.634667 7.524989 6.325254 23 H 7.192418 2.401259 8.118545 10.606192 4.697388 24 Te 8.494182 11.152385 5.257072 7.432173 9.767459 25 Te 7.046807 9.299907 5.238825 8.864793 8.892647 26 Te 7.054571 12.942986 8.843963 5.224547 10.786632 27 Te 8.518019 12.993862 7.443116 5.258274 10.773409 28 Cd 5.105046 6.443198 2.873437 7.216619 5.960553 29 Cd 7.005838 8.895370 2.873017 5.413442 7.198413 30 Cd 7.029664 10.635824 5.427320 2.869524 8.223232 31 Cd 5.123810 10.532178 7.199656 2.871626 8.214192 32 Cd 5.817752 8.589262 6.166391 9.210188 8.550369 33 Cd 5.815003 12.140382 9.172088 6.159424 10.337054 34 Te 5.082163 5.747288 5.230504 8.944066 6.275773 35 Te 5.117869 10.793396 8.927876 5.244686 8.825165 36 Cd 8.787108 12.111070 6.101148 6.092558 10.164523 37 Te 8.648905 10.743866 5.140726 5.128814 8.582039 16 17 18 19 20 16 Te 0.000000 17 H 7.466995 0.000000 18 Te 4.622881 8.778511 0.000000 19 H 7.551477 2.533020 8.506413 0.000000 20 Cd 5.553410 6.593899 2.936470 6.162275 0.000000 21 H 9.212836 3.093676 9.740131 1.753922 7.123179 22 Cd 2.926845 4.626099 5.481636 4.689135 4.726435 23 H 9.790266 4.681414 11.655059 3.489633 9.546659 24 Te 8.565937 8.769685 9.899681 10.905482 9.797536 25 Te 5.338191 7.356176 8.592185 8.973706 8.761342 26 Te 8.596618 10.032212 5.342601 10.702314 5.497134 27 Te 9.911360 10.126642 8.583855 11.742224 8.430731 28 Cd 5.544170 4.456938 8.320793 6.307727 7.503923 29 Cd 8.721060 6.530571 9.722940 8.855969 8.748191 30 Cd 9.750209 7.890143 8.716937 9.640574 7.584895 31 Cd 8.354688 7.731026 5.533993 8.303857 4.070208 32 Cd 2.887400 6.804549 7.044717 7.647654 7.367107 33 Cd 7.046833 9.408271 2.883932 9.449350 3.429490 34 Te 4.608178 4.586224 8.208144 5.335023 7.465972 35 Te 8.256220 8.310051 4.598495 7.978216 2.863471 36 Cd 9.858792 9.473275 9.859944 11.517792 9.558406 37 Te 11.012221 8.374941 10.999742 10.597257 9.881785 21 22 23 24 25 21 H 0.000000 22 Cd 6.343690 0.000000 23 H 3.584115 7.068700 0.000000 24 Te 11.711153 8.394608 13.046556 0.000000 25 Te 10.271989 5.480763 10.621859 4.492921 0.000000 26 Te 11.335037 8.730055 14.126437 8.509980 9.809041 27 Te 12.253770 9.789615 14.760093 5.319792 8.512557 28 Cd 7.453347 4.075436 7.972567 5.397416 2.954916 29 Cd 9.349814 7.571972 10.990439 2.948872 5.350127 30 Cd 9.868666 8.759876 12.539134 5.502637 8.279109 31 Cd 8.673684 7.501945 11.740678 8.605294 9.555965 32 Cd 9.229080 3.414529 9.325410 6.950014 2.857424 33 Cd 10.290178 7.323089 12.875173 9.788257 9.785828 34 Te 6.856794 2.865238 6.429748 8.132699 4.528213 35 Te 8.417153 7.477363 11.431951 10.953455 10.934879 36 Cd 12.063876 9.540049 14.085336 2.870944 6.942510 37 Te 10.740681 9.881909 12.932004 4.547989 8.084572 26 27 28 29 30 26 Te 0.000000 27 Te 4.509330 0.000000 28 Cd 9.539192 8.600229 0.000000 29 Cd 8.267653 5.507824 4.488802 0.000000 30 Cd 5.345077 2.948278 7.375155 4.062843 0.000000 31 Cd 2.960396 5.431210 8.401294 7.369281 4.503882 32 Cd 9.793218 9.802210 3.499925 7.235688 9.426528 33 Cd 2.857676 6.964170 9.331930 9.403222 7.232017 34 Te 10.912967 10.951110 2.907620 7.342177 9.747214 35 Te 4.526060 8.158390 9.653102 9.741386 7.356681 36 Cd 6.948431 2.870994 7.209730 3.475528 3.470428 37 Te 8.084262 4.552889 7.288885 2.892369 2.892715 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.357700 0.000000 33 Cd 3.496752 8.937594 0.000000 34 Te 9.643965 3.002002 9.935998 0.000000 35 Te 2.903287 9.970283 3.000963 10.076139 0.000000 36 Cd 7.226798 8.914207 8.913005 9.934085 9.946767 37 Te 7.297018 9.919326 9.911499 10.051141 10.058260 36 37 36 Cd 0.000000 37 Te 2.978565 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.161941 -0.208280 2.966051 2 16 0 1.713304 0.856147 4.939913 3 52 0 -0.683121 0.106589 -3.476407 4 6 0 3.141193 -0.366290 5.233336 5 48 0 1.523488 1.824436 -2.716273 6 6 0 4.422924 0.385204 5.614610 7 48 0 -0.079635 -2.576676 -2.582505 8 6 0 5.540758 -0.565262 5.995596 9 48 0 -3.035250 0.947057 -2.014804 10 8 0 6.747939 0.108584 6.125038 11 52 0 2.365279 1.766771 1.858994 12 8 0 5.444192 -1.785425 6.191006 13 52 0 0.801884 -3.032705 2.501952 14 52 0 -2.527755 0.913153 3.141043 15 1 0 2.813057 -1.028631 6.040610 16 52 0 4.345031 1.139348 -2.743660 17 1 0 3.285416 -0.976209 4.338546 18 52 0 1.415683 4.661765 -2.125168 19 1 0 4.769220 1.025325 4.795031 20 48 0 1.369858 4.233774 0.779584 21 1 0 4.243912 1.052739 6.468214 22 48 0 4.367091 0.635718 0.139444 23 1 0 7.468752 -0.509226 6.387270 24 52 0 -1.867333 -4.668952 -1.721173 25 52 0 2.501678 -3.857572 -2.384312 26 52 0 -3.734576 3.614980 -1.164722 27 52 0 -5.264368 -0.626020 -1.076934 28 48 0 2.821151 -3.121510 0.459572 29 48 0 -1.526174 -4.013559 1.133633 30 48 0 -4.123166 -0.927920 1.624706 31 48 0 -2.518127 3.278785 1.513182 32 48 0 4.395373 -1.718359 -2.333717 33 48 0 -1.286810 5.088877 -1.213483 34 52 0 5.495298 -1.980003 0.447240 35 52 0 -0.915103 5.691976 1.702659 36 48 0 -4.257358 -3.308578 -0.896867 37 52 0 -4.262478 -3.786833 2.043046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109659 0.0105932 0.0081979 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3387.2059098152 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13240 LenP2D= 33053. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44863846 A.U. after 14 cycles Convg = 0.4086D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13240 LenP2D= 33053. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000605144 0.000571653 0.000078264 2 16 -0.000304312 -0.000198470 0.000025244 3 52 -0.000358280 0.000033040 -0.000779655 4 6 0.000032609 -0.000163215 -0.000140148 5 48 0.000399496 -0.000047097 0.000509115 6 6 0.000115952 0.000061324 0.000100795 7 48 0.000177505 0.000041065 0.000525135 8 6 0.000069197 -0.000019225 -0.000021297 9 48 0.000156097 0.000045609 0.000337082 10 8 0.000039488 -0.000017152 0.000033981 11 52 -0.000514424 -0.000017168 -0.000094764 12 8 -0.000086441 0.000014114 0.000012549 13 52 -0.000052781 0.000071597 -0.000205270 14 52 0.000019114 -0.000346104 -0.000503853 15 1 -0.000007636 0.000035479 0.000020348 16 52 -0.000150785 0.000161275 0.000099371 17 1 -0.000044243 0.000065983 0.000081587 18 52 -0.000076382 -0.000034830 0.000124901 19 1 -0.000056528 -0.000003970 0.000021644 20 48 -0.000075225 0.000002755 -0.000156380 21 1 -0.000068315 -0.000057074 -0.000075416 22 48 -0.000007584 -0.000034456 -0.000119442 23 1 -0.000004871 0.000024339 -0.000047652 24 52 -0.000049588 -0.000098643 0.000007923 25 52 -0.000048486 -0.000055366 -0.000198867 26 52 -0.000054699 0.000018236 -0.000216844 27 52 0.000007699 0.000109321 0.000023028 28 48 -0.000045288 0.000062897 0.000099254 29 48 0.000009940 0.000117657 0.000003057 30 48 0.000054180 -0.000169051 0.000083319 31 48 -0.000164801 -0.000094053 0.000415577 32 48 0.000116637 -0.000188342 0.000050790 33 48 0.000108106 0.000036505 -0.000104547 34 52 0.000018421 -0.000049168 0.000036124 35 52 0.000076383 0.000105665 0.000046841 36 48 -0.000028290 0.000024192 0.000015003 37 52 0.000192988 -0.000009322 -0.000086794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779655 RMS 0.000188221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000331351 RMS 0.000088517 Search for a local minimum. Step number 42 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 41 42 DE= -5.55D-04 DEPred=-8.44D-04 R= 6.57D-01 SS= 1.41D+00 RLast= 9.61D-01 DXNew= 4.2426D+00 2.8819D+00 Trust test= 6.57D-01 RLast= 9.61D-01 DXMaxT set to 2.88D+00 ITU= 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00144 0.00161 0.00247 0.00441 0.00591 Eigenvalues --- 0.00856 0.00910 0.01077 0.01213 0.01384 Eigenvalues --- 0.01410 0.01545 0.01756 0.01879 0.01902 Eigenvalues --- 0.01972 0.02030 0.02493 0.02530 0.02690 Eigenvalues --- 0.02948 0.03656 0.03746 0.04067 0.04157 Eigenvalues --- 0.04371 0.04657 0.04734 0.04878 0.05094 Eigenvalues --- 0.05125 0.05282 0.05638 0.05762 0.05977 Eigenvalues --- 0.06191 0.06277 0.06374 0.06476 0.06555 Eigenvalues --- 0.06649 0.06738 0.06926 0.06985 0.07036 Eigenvalues --- 0.07197 0.07254 0.07382 0.07458 0.07541 Eigenvalues --- 0.07616 0.07637 0.07720 0.07758 0.07795 Eigenvalues --- 0.07889 0.08170 0.08257 0.08325 0.08395 Eigenvalues --- 0.08464 0.08763 0.08874 0.08938 0.09156 Eigenvalues --- 0.09365 0.09381 0.09593 0.09871 0.10194 Eigenvalues --- 0.10283 0.10916 0.11258 0.11604 0.11942 Eigenvalues --- 0.12000 0.12139 0.12957 0.13288 0.13378 Eigenvalues --- 0.14039 0.14288 0.15163 0.15501 0.16006 Eigenvalues --- 0.16714 0.17148 0.18058 0.19077 0.20075 Eigenvalues --- 0.21990 0.22493 0.22670 0.24411 0.25652 Eigenvalues --- 0.26407 0.28647 0.30064 0.36310 0.37233 Eigenvalues --- 0.37280 0.37519 0.47484 0.54567 0.82895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-1.42820945D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22892 -1.07298 0.93151 -0.07562 -0.01183 Iteration 1 RMS(Cart)= 0.01472834 RMS(Int)= 0.00101609 Iteration 2 RMS(Cart)= 0.00029158 RMS(Int)= 0.00098837 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00098837 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.15305 -0.00009 0.00187 0.00163 0.00350 5.15656 R2 12.29318 0.00006 -0.16821 0.00242 -0.16689 12.12629 R3 5.97019 -0.00033 -0.01067 -0.00680 -0.01636 5.95383 R4 5.54250 0.00007 0.00195 -0.00029 0.00274 5.54524 R5 5.51680 0.00025 0.00475 0.00144 0.00709 5.52390 R6 3.59511 -0.00004 -0.00073 -0.00102 -0.00175 3.59336 R7 5.47627 -0.00015 -0.00987 0.00072 -0.01076 5.46551 R8 5.46493 -0.00017 -0.00783 -0.00101 -0.01059 5.45433 R9 5.46885 -0.00011 -0.00843 -0.00114 -0.01120 5.45765 R10 2.89871 -0.00001 0.00019 -0.00023 -0.00004 2.89867 R11 2.06842 0.00000 0.00034 -0.00017 0.00017 2.06858 R12 2.06443 0.00010 0.00006 0.00026 0.00032 2.06475 R13 5.48711 -0.00007 -0.00264 -0.00082 -0.00381 5.48329 R14 5.48068 -0.00007 -0.00226 -0.00094 -0.00364 5.47705 R15 2.86472 0.00002 -0.00023 0.00040 0.00017 2.86489 R16 2.07129 -0.00004 0.00014 -0.00042 -0.00029 2.07100 R17 2.07551 0.00010 0.00030 0.00010 0.00040 2.07591 R18 5.44929 0.00002 -0.00213 0.00050 -0.00206 5.44723 R19 5.45838 0.00000 -0.00195 0.00034 -0.00217 5.45621 R20 2.62401 0.00004 -0.00014 0.00029 0.00015 2.62416 R21 2.34228 0.00007 0.00001 0.00015 0.00016 2.34244 R22 5.45392 0.00007 -0.00203 -0.00035 -0.00283 5.45109 R23 5.45183 -0.00003 -0.00249 -0.00097 -0.00387 5.44797 R24 1.86119 0.00005 0.00007 -0.00001 0.00006 1.86125 R25 5.42522 0.00004 0.00105 -0.00034 0.00122 5.42645 R26 5.42565 0.00006 0.00186 0.00024 0.00246 5.42811 R27 5.43001 0.00001 -0.00060 -0.00079 -0.00111 5.42890 R28 5.42921 -0.00003 -0.00013 -0.00036 -0.00013 5.42908 R29 5.42261 0.00004 0.00111 -0.00029 0.00113 5.42374 R30 5.42659 0.00000 0.00007 -0.00062 -0.00023 5.42635 R31 5.53093 0.00021 0.00374 0.00240 0.00627 5.53720 R32 5.45639 -0.00018 -0.00017 -0.00192 -0.00148 5.45491 R33 5.54912 0.00019 0.00300 0.00329 0.00664 5.55577 R34 5.44984 -0.00007 0.00017 -0.00054 0.00024 5.45008 R35 5.41118 -0.00005 -0.00134 0.00039 -0.00094 5.41023 R36 5.41451 -0.00001 -0.00128 0.00010 -0.00119 5.41332 R37 5.57256 0.00006 0.00274 0.00161 0.00467 5.57723 R38 5.42530 -0.00004 0.00064 -0.00044 0.00080 5.42610 R39 5.58398 -0.00002 -0.00087 0.00039 -0.00019 5.58379 R40 5.39975 0.00001 0.00250 -0.00045 0.00261 5.40236 R41 5.59434 -0.00017 -0.00126 -0.00004 -0.00099 5.59335 R42 5.40022 0.00008 0.00244 0.00050 0.00352 5.40375 R43 5.57144 0.00006 0.00293 0.00153 0.00471 5.57615 R44 5.42539 -0.00002 0.00110 -0.00032 0.00137 5.42676 R45 5.49461 -0.00003 -0.00018 -0.00022 -0.00057 5.49404 R46 5.46579 -0.00004 -0.00147 0.00041 -0.00113 5.46466 R47 5.46644 -0.00001 -0.00127 0.00095 -0.00044 5.46600 R48 5.48642 0.00001 -0.00020 0.00184 0.00150 5.48792 A1 2.45258 0.00020 0.00887 0.00205 0.01130 2.46388 A2 1.17326 0.00022 0.00314 0.00036 0.00399 1.17725 A3 1.94583 0.00000 0.00218 -0.00059 0.00074 1.94658 A4 1.90797 -0.00025 -0.00608 -0.00602 -0.01218 1.89579 A5 1.28002 -0.00002 0.00584 0.00178 0.00763 1.28765 A6 1.48895 0.00000 0.00052 0.00203 0.00243 1.49138 A7 1.49180 0.00003 0.00047 0.00289 0.00313 1.49493 A8 1.97622 -0.00002 0.00382 0.00080 0.00368 1.97990 A9 2.00800 -0.00011 0.00370 -0.00037 0.00221 2.01021 A10 2.19005 0.00015 -0.00119 0.00299 0.00027 2.19032 A11 1.86275 0.00006 0.00216 -0.00114 0.00101 1.86376 A12 1.23450 0.00010 0.02635 0.00166 0.02841 1.26291 A13 1.18301 0.00007 0.02781 0.00069 0.02853 1.21154 A14 1.18042 0.00007 0.02740 0.00052 0.02809 1.20851 A15 1.88603 0.00014 0.02317 0.00185 0.02990 1.91593 A16 1.89046 0.00003 0.02319 0.00059 0.02839 1.91884 A17 1.85768 0.00009 0.02467 0.00063 0.02980 1.88748 A18 1.92910 -0.00003 0.00040 0.00055 0.00095 1.93005 A19 1.85206 0.00002 -0.00072 0.00070 -0.00002 1.85204 A20 1.90869 -0.00001 0.00046 -0.00024 0.00022 1.90891 A21 1.94296 0.00004 0.00002 -0.00077 -0.00075 1.94221 A22 1.94636 0.00002 0.00025 -0.00009 0.00015 1.94651 A23 1.88160 -0.00004 -0.00044 -0.00013 -0.00058 1.88102 A24 2.21127 -0.00005 -0.00347 0.00013 -0.00267 2.20861 A25 2.22067 0.00005 -0.00363 0.00125 -0.00187 2.21880 A26 1.84301 0.00002 0.00766 -0.00044 0.00899 1.85200 A27 1.95137 0.00002 0.00001 -0.00003 -0.00002 1.95134 A28 1.94363 -0.00004 0.00037 -0.00018 0.00020 1.94382 A29 1.93344 -0.00002 -0.00030 -0.00082 -0.00113 1.93232 A30 1.89770 0.00003 -0.00015 0.00133 0.00117 1.89887 A31 1.88171 -0.00002 -0.00004 -0.00059 -0.00063 1.88108 A32 1.85218 0.00003 0.00011 0.00033 0.00044 1.85262 A33 2.26033 -0.00002 -0.00722 0.00089 -0.00578 2.25455 A34 2.23847 -0.00001 -0.00617 0.00042 -0.00530 2.23317 A35 1.78419 0.00003 0.01032 -0.00120 0.01114 1.79532 A36 1.93931 0.00002 -0.00006 0.00041 0.00034 1.93965 A37 2.21352 -0.00007 -0.00013 -0.00027 -0.00041 2.21311 A38 2.13029 0.00004 0.00021 -0.00015 0.00005 2.13033 A39 2.23212 0.00004 -0.00596 0.00096 -0.00491 2.22722 A40 2.25728 -0.00002 -0.00737 0.00067 -0.00655 2.25073 A41 1.79371 -0.00003 0.01105 -0.00157 0.01129 1.80500 A42 1.93550 0.00002 -0.00029 0.00058 0.00029 1.93580 A43 2.01212 0.00007 -0.00402 -0.00042 -0.00441 2.00771 A44 2.03739 0.00006 -0.00415 -0.00084 -0.00501 2.03238 A45 1.93380 -0.00015 -0.00090 -0.00222 -0.00366 1.93014 A46 1.87084 0.00002 0.00112 -0.00132 0.00006 1.87090 A47 1.80013 -0.00005 0.00132 -0.00241 -0.00039 1.79974 A48 1.79299 -0.00012 -0.00072 -0.00169 -0.00259 1.79040 A49 1.80710 -0.00010 0.00166 -0.00335 -0.00104 1.80606 A50 1.85395 0.00010 0.00130 -0.00051 0.00105 1.85499 A51 1.80375 -0.00025 -0.00106 -0.00421 -0.00545 1.79830 A52 1.60944 0.00001 -0.00379 0.00175 -0.00256 1.60688 A53 1.82256 0.00002 0.00146 -0.00063 0.00146 1.82402 A54 1.25530 -0.00001 0.00141 -0.00192 -0.00054 1.25476 A55 1.63043 -0.00002 -0.00385 0.00164 -0.00282 1.62762 A56 1.81744 0.00005 0.00129 -0.00026 0.00152 1.81895 A57 1.26007 -0.00001 0.00101 -0.00210 -0.00109 1.25898 A58 2.08490 0.00011 0.00485 0.00194 0.00764 2.09255 A59 2.20567 0.00001 0.00115 0.00009 0.00056 2.20623 A60 1.83083 -0.00012 -0.00244 -0.00011 -0.00269 1.82813 A61 2.11404 0.00008 0.00478 0.00221 0.00778 2.12182 A62 2.17710 -0.00004 0.00031 -0.00010 -0.00034 2.17676 A63 1.83991 -0.00005 -0.00224 -0.00079 -0.00305 1.83686 A64 1.62701 -0.00005 -0.00481 0.00117 -0.00468 1.62233 A65 1.83180 0.00001 0.00081 -0.00087 0.00036 1.83216 A66 1.27974 0.00007 0.00128 -0.00202 -0.00067 1.27907 A67 1.62301 0.00006 -0.00557 0.00247 -0.00408 1.61893 A68 1.83535 -0.00005 0.00099 -0.00134 0.00001 1.83536 A69 1.29202 0.00003 0.00115 -0.00202 -0.00080 1.29122 A70 1.63273 0.00002 -0.00588 0.00186 -0.00490 1.62783 A71 1.83817 0.00000 0.00083 -0.00049 0.00069 1.83886 A72 1.28913 0.00001 0.00086 -0.00111 -0.00015 1.28897 A73 1.62547 -0.00006 -0.00568 0.00108 -0.00548 1.61999 A74 1.83263 0.00001 0.00117 -0.00038 0.00114 1.83377 A75 1.27770 0.00011 0.00113 -0.00113 0.00012 1.27782 A76 2.23419 0.00005 0.00505 0.00054 0.00618 2.24037 A77 2.26164 -0.00004 -0.00431 -0.00044 -0.00531 2.25633 A78 1.76516 -0.00003 -0.00121 0.00018 -0.00124 1.76393 A79 2.25325 0.00017 0.00189 0.00192 0.00447 2.25772 A80 2.20196 -0.00016 0.00003 -0.00212 -0.00267 2.19930 A81 1.78479 -0.00003 -0.00205 0.00048 -0.00165 1.78313 A82 2.25716 0.00022 0.00258 0.00314 0.00630 2.26346 A83 2.19500 -0.00016 -0.00114 -0.00214 -0.00374 2.19126 A84 1.78757 -0.00007 -0.00184 -0.00052 -0.00247 1.78510 A85 2.22051 0.00016 0.00487 0.00271 0.00814 2.22866 A86 2.27784 -0.00014 -0.00421 -0.00252 -0.00715 2.27069 A87 1.76351 -0.00004 -0.00141 0.00002 -0.00161 1.76190 A88 2.38457 0.00007 0.00535 0.00228 0.00867 2.39324 A89 2.39158 -0.00006 0.00551 0.00060 0.00711 2.39869 A90 1.56752 0.00003 0.00295 -0.00091 0.00233 1.56985 A91 1.56707 0.00004 0.00285 -0.00120 0.00201 1.56908 A92 2.36990 0.00000 0.00671 0.00062 0.00835 2.37825 A93 1.55724 0.00022 0.00325 0.00126 0.00493 1.56217 D1 -1.66815 -0.00011 -0.00427 0.00174 -0.00285 -1.67100 D2 -1.62034 0.00003 0.00232 0.00508 0.00748 -1.61286 D3 0.24930 0.00006 0.00695 0.00627 0.01250 0.26180 D4 2.74575 0.00002 -0.00415 0.00349 0.00030 2.74605 D5 0.03710 0.00011 0.00649 0.00314 0.00987 0.04697 D6 2.12870 0.00017 0.00697 0.00391 0.01111 2.13981 D7 -2.06171 0.00019 0.00673 0.00387 0.01051 -2.05119 D8 -0.00891 -0.00003 -0.00007 -0.00006 -0.00005 -0.00895 D9 2.08269 0.00003 0.00041 0.00071 0.00120 2.08389 D10 -2.10772 0.00005 0.00018 0.00067 0.00060 -2.10712 D11 -2.03265 -0.00001 -0.00141 0.00026 -0.00130 -2.03395 D12 0.05894 0.00005 -0.00093 0.00103 -0.00006 0.05889 D13 2.15173 0.00007 -0.00116 0.00099 -0.00065 2.15107 D14 2.04782 -0.00016 0.00096 -0.00200 -0.00071 2.04711 D15 -2.14377 -0.00010 0.00144 -0.00123 0.00054 -2.14323 D16 -0.05099 -0.00008 0.00121 -0.00127 -0.00006 -0.05105 D17 -1.93808 0.00004 -0.00155 -0.00026 -0.00172 -1.93980 D18 2.02974 0.00014 0.01028 0.00464 0.01429 2.04403 D19 1.17180 -0.00004 -0.00584 -0.00238 -0.00796 1.16384 D20 -1.14357 0.00006 0.00598 0.00252 0.00806 -1.13552 D21 2.51944 -0.00004 -0.00412 0.00055 -0.00273 2.51671 D22 0.20408 0.00006 0.00771 0.00545 0.01328 0.21736 D23 -0.16611 -0.00012 -0.00794 -0.00693 -0.01493 -0.18105 D24 -2.48148 -0.00002 0.00389 -0.00204 0.00108 -2.48040 D25 -1.59161 -0.00030 -0.01140 -0.00510 -0.01646 -1.60807 D26 2.80653 -0.00015 -0.01155 -0.00182 -0.01347 2.79306 D27 0.90653 -0.00007 -0.00012 -0.00188 -0.00188 0.90465 D28 -0.97851 0.00008 -0.00026 0.00140 0.00111 -0.97740 D29 -0.30858 -0.00005 -0.00548 -0.00466 -0.01068 -0.31926 D30 -2.19362 0.00009 -0.00563 -0.00138 -0.00769 -2.20131 D31 2.32099 -0.00006 0.00100 0.00262 0.00375 2.32473 D32 0.43594 0.00009 0.00085 0.00590 0.00674 0.44268 D33 -2.82478 0.00005 0.00864 -0.00071 0.00757 -2.81721 D34 1.56466 0.00033 0.00854 0.00540 0.01359 1.57825 D35 0.97232 -0.00010 -0.00014 -0.00238 -0.00244 0.96988 D36 -0.92143 0.00017 -0.00024 0.00372 0.00358 -0.91785 D37 2.18079 -0.00008 0.00541 0.00128 0.00730 2.18809 D38 0.28705 0.00019 0.00531 0.00738 0.01332 0.30037 D39 -0.44069 -0.00010 -0.00130 -0.00644 -0.00771 -0.44840 D40 -2.33444 0.00017 -0.00140 -0.00034 -0.00168 -2.33612 D41 2.55231 -0.00006 -0.01531 -0.01151 -0.02681 2.52550 D42 -1.62213 -0.00002 -0.01551 -0.01170 -0.02720 -1.64934 D43 0.40307 -0.00006 -0.01619 -0.01159 -0.02778 0.37529 D44 1.66193 -0.00012 -0.02058 -0.00464 -0.02563 1.63630 D45 -1.63739 0.00010 0.02066 0.00424 0.02560 -1.61178 D46 0.65605 -0.00019 -0.05721 -0.00534 -0.05957 0.59648 D47 -2.64327 0.00004 -0.01597 0.00354 -0.00834 -2.65161 D48 2.66189 0.00000 0.01595 -0.00334 0.00887 2.67076 D49 -0.63743 0.00023 0.05719 0.00553 0.06010 -0.57733 D50 1.55703 -0.00009 -0.01935 -0.00331 -0.02370 1.53333 D51 -1.61017 0.00011 0.01898 0.00353 0.02334 -1.58684 D52 2.59480 -0.00001 0.01623 -0.00205 0.00980 2.60460 D53 -0.57240 0.00019 0.05456 0.00479 0.05683 -0.51557 D54 0.56749 -0.00015 -0.05528 -0.00396 -0.05639 0.51110 D55 -2.59972 0.00004 -0.01695 0.00288 -0.00935 -2.60907 D56 1.59578 -0.00005 -0.01783 -0.00227 -0.02083 1.57495 D57 -1.56132 0.00007 0.01793 0.00324 0.02206 -1.53926 D58 0.56260 -0.00020 -0.05351 -0.00428 -0.05521 0.50739 D59 -2.59450 -0.00008 -0.01776 0.00123 -0.01232 -2.60683 D60 2.58694 0.00002 0.01828 -0.00152 0.01212 2.59905 D61 -0.57016 0.00014 0.05403 0.00399 0.05500 -0.51516 D62 3.03787 0.00000 -0.00533 -0.00216 -0.00749 3.03038 D63 -1.11845 0.00002 -0.00526 -0.00060 -0.00585 -1.12430 D64 0.93859 0.00002 -0.00507 -0.00083 -0.00590 0.93269 D65 0.98417 -0.00003 -0.00469 -0.00291 -0.00759 0.97657 D66 3.11103 -0.00001 -0.00462 -0.00134 -0.00596 3.10507 D67 -1.11511 -0.00001 -0.00443 -0.00157 -0.00601 -1.12112 D68 -1.11810 -0.00002 -0.00430 -0.00215 -0.00645 -1.12455 D69 1.00876 0.00000 -0.00423 -0.00058 -0.00481 1.00395 D70 3.06580 0.00000 -0.00404 -0.00082 -0.00486 3.06094 D71 -1.74521 0.00014 0.03475 0.00430 0.03975 -1.70546 D72 -0.49033 0.00013 0.03521 0.00279 0.03846 -0.45187 D73 1.52659 -0.00005 0.00079 -0.00315 -0.00213 1.52446 D74 2.78147 -0.00006 0.00125 -0.00466 -0.00342 2.77805 D75 1.72889 -0.00013 -0.03510 -0.00486 -0.04085 1.68804 D76 0.46365 -0.00012 -0.03526 -0.00310 -0.03901 0.42464 D77 -1.54384 0.00005 -0.00116 0.00253 0.00128 -1.54256 D78 -2.80908 0.00006 -0.00132 0.00429 0.00312 -2.80596 D79 2.97099 0.00000 -0.00748 -0.00810 -0.01559 2.95540 D80 -0.18264 -0.00002 -0.00814 -0.00948 -0.01762 -0.20026 D81 0.81793 0.00002 -0.00785 -0.00879 -0.01665 0.80128 D82 -2.33570 0.00000 -0.00850 -0.01017 -0.01867 -2.35437 D83 -1.18293 -0.00003 -0.00788 -0.00955 -0.01743 -1.20036 D84 1.94662 -0.00004 -0.00854 -0.01092 -0.01946 1.92716 D85 -1.67670 0.00003 0.03368 0.00235 0.03699 -1.63970 D86 -0.39226 0.00009 0.03375 0.00058 0.03506 -0.35720 D87 1.48547 -0.00012 0.00180 -0.00316 -0.00091 1.48456 D88 2.76991 -0.00006 0.00187 -0.00493 -0.00285 2.76706 D89 1.64305 -0.00010 -0.03109 -0.00330 -0.03488 1.60817 D90 0.34702 -0.00015 -0.03067 -0.00189 -0.03296 0.31407 D91 -1.51876 0.00005 0.00047 0.00212 0.00237 -1.51639 D92 -2.81478 0.00000 0.00089 0.00353 0.00429 -2.81049 D93 3.12503 -0.00003 0.00169 -0.00483 -0.00314 3.12189 D94 -0.00519 -0.00002 0.00231 -0.00353 -0.00122 -0.00641 D95 -1.63672 0.00005 0.02980 0.00154 0.03193 -1.60480 D96 -0.34115 0.00007 0.02914 0.00089 0.03044 -0.31071 D97 1.51717 -0.00004 0.00043 -0.00284 -0.00226 1.51491 D98 2.81274 -0.00002 -0.00023 -0.00349 -0.00374 2.80899 D99 1.67954 0.00002 -0.03169 -0.00141 -0.03395 1.64559 D100 0.39764 -0.00008 -0.03140 -0.00053 -0.03260 0.36504 D101 -1.47460 0.00011 -0.00190 0.00306 0.00089 -1.47370 D102 -2.75650 0.00002 -0.00161 0.00394 0.00224 -2.75425 D103 -1.87867 0.00003 0.00207 0.00104 0.00264 -1.87603 D104 0.59119 -0.00001 0.00783 0.00464 0.01231 0.60350 D105 0.48394 0.00002 -0.00987 -0.00300 -0.01305 0.47090 D106 2.95380 -0.00001 -0.00411 0.00061 -0.00338 2.95042 D107 1.85580 -0.00004 -0.00241 -0.00163 -0.00361 1.85219 D108 -0.63678 -0.00001 -0.00746 -0.00396 -0.01126 -0.64804 D109 -0.49449 -0.00004 0.00963 0.00228 0.01202 -0.48247 D110 -2.98707 -0.00002 0.00458 -0.00005 0.00438 -2.98269 D111 -1.82128 0.00006 0.00109 0.00132 0.00153 -1.81974 D112 1.05203 -0.00001 -0.00312 0.00305 -0.00078 1.05126 D113 0.06877 -0.00004 0.00272 -0.00246 0.00009 0.06886 D114 2.94207 -0.00010 -0.00148 -0.00073 -0.00222 2.93986 D115 1.83672 0.00000 0.00068 -0.00043 0.00058 1.83729 D116 -0.93668 0.00008 0.00178 -0.00166 0.00031 -0.93637 D117 -0.10653 0.00004 -0.00084 0.00237 0.00152 -0.10501 D118 -2.87992 0.00012 0.00027 0.00114 0.00125 -2.87867 D119 -1.82987 0.00004 0.00052 0.00156 0.00176 -1.82811 D120 0.94288 -0.00005 -0.00164 0.00340 0.00156 0.94444 D121 0.10114 0.00003 0.00235 -0.00160 0.00066 0.10180 D122 2.87389 -0.00006 0.00019 0.00024 0.00046 2.87436 D123 1.83407 -0.00018 -0.00128 -0.00420 -0.00478 1.82929 D124 -1.04407 -0.00007 0.00391 -0.00544 -0.00094 -1.04501 D125 -0.06206 -0.00001 -0.00330 0.00129 -0.00189 -0.06395 D126 -2.94020 0.00010 0.00188 0.00005 0.00194 -2.93826 D127 -0.37462 0.00008 -0.00097 -0.00051 -0.00041 -0.37503 D128 2.22571 0.00005 0.00357 0.00142 0.00601 2.23172 D129 -2.19772 0.00006 -0.00376 0.00064 -0.00280 -2.20052 D130 0.40262 0.00003 0.00079 0.00258 0.00361 0.40623 D131 0.22556 0.00000 0.00265 0.00244 0.00554 0.23110 D132 1.75434 0.00000 -0.00161 0.00404 0.00212 1.75646 D133 0.38292 -0.00004 0.00153 0.00162 0.00211 0.38503 D134 -2.21356 -0.00005 -0.00378 -0.00118 -0.00595 -2.21951 D135 2.19373 0.00002 0.00411 0.00087 0.00461 2.19834 D136 -0.40276 0.00001 -0.00120 -0.00194 -0.00344 -0.40620 D137 -0.19959 -0.00003 -0.00313 -0.00149 -0.00507 -0.20465 D138 -1.75408 0.00001 0.00120 -0.00282 -0.00125 -1.75533 D139 -0.90699 0.00003 -0.00538 -0.00231 -0.00791 -0.91490 D140 1.63931 0.00007 0.00179 0.00152 0.00369 1.64301 D141 0.93610 -0.00002 0.00535 0.00134 0.00691 0.94300 D142 -1.63897 -0.00004 -0.00104 -0.00160 -0.00299 -1.64196 D143 -0.59133 0.00001 0.00463 -0.00177 0.00383 -0.58750 D144 2.24832 -0.00010 0.00387 -0.00130 0.00355 2.25187 D145 -2.41786 -0.00002 0.00230 -0.00057 0.00205 -2.41581 D146 0.42180 -0.00012 0.00153 -0.00009 0.00177 0.42356 D147 0.16852 0.00004 0.00357 0.00469 0.00904 0.17756 D148 1.72001 0.00000 -0.00155 0.00567 0.00369 1.72370 D149 0.65272 0.00000 -0.00776 0.00202 -0.00669 0.64603 D150 -2.27912 0.00006 -0.00379 0.00076 -0.00401 -2.28313 D151 2.48384 -0.00006 -0.00505 -0.00003 -0.00550 2.47834 D152 -0.44800 -0.00001 -0.00108 -0.00129 -0.00282 -0.45082 D153 -0.16111 0.00002 -0.00431 -0.00268 -0.00761 -0.16872 D154 -1.71061 -0.00006 0.00172 -0.00518 -0.00299 -1.71360 D155 -0.65309 0.00001 0.00820 -0.00112 0.00792 -0.64517 D156 2.28538 -0.00010 0.00362 -0.00062 0.00379 2.28918 D157 -2.48445 0.00001 0.00553 -0.00010 0.00581 -2.47864 D158 0.45402 -0.00010 0.00095 0.00040 0.00168 0.45571 D159 0.14643 0.00005 0.00550 0.00245 0.00853 0.15496 D160 1.70477 0.00008 -0.00089 0.00429 0.00300 1.70777 D161 0.58893 -0.00001 -0.00620 0.00162 -0.00538 0.58355 D162 -2.24843 0.00009 -0.00432 0.00057 -0.00455 -2.25298 D163 2.41682 0.00001 -0.00320 0.00093 -0.00256 2.41426 D164 -0.42054 0.00011 -0.00132 -0.00012 -0.00172 -0.42226 D165 -0.17126 -0.00004 -0.00479 -0.00476 -0.01019 -0.18144 D166 -1.72027 0.00000 0.00143 -0.00574 -0.00395 -1.72422 D167 -1.27254 0.00004 0.00466 -0.00086 0.00401 -1.26853 D168 1.65455 0.00000 0.00228 0.00060 0.00330 1.65785 D169 1.19063 0.00005 -0.00234 0.00193 -0.00053 1.19010 D170 -1.66108 0.00007 -0.00204 0.00055 -0.00193 -1.66301 D171 -1.18990 -0.00009 0.00293 -0.00334 -0.00038 -1.19028 D172 1.66208 -0.00009 0.00197 -0.00112 0.00117 1.66325 D173 1.26115 -0.00009 -0.00573 0.00170 -0.00410 1.25705 D174 -1.66757 -0.00002 -0.00238 0.00026 -0.00246 -1.67003 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.135149 0.001800 NO RMS Displacement 0.014656 0.001200 NO Predicted change in Energy=-6.400363D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.464483 -0.330117 -1.801425 2 16 0 -4.647188 -0.622969 -4.388362 3 52 0 -3.127822 0.139557 4.156490 4 6 0 -4.568846 1.121775 -5.140372 5 48 0 -0.880015 -0.016829 2.343247 6 6 0 -3.403831 1.229664 -6.132329 7 48 0 -4.741585 2.444916 3.514725 8 6 0 -3.407977 2.557719 -6.863495 9 48 0 -4.776891 -2.215989 3.886510 10 8 0 -2.229182 2.741724 -7.574072 11 52 0 -2.326506 -0.339929 -2.083322 12 8 0 -4.320015 3.397130 -6.873325 13 52 0 -6.585007 2.339160 -1.321658 14 52 0 -6.640194 -2.851049 -0.902964 15 1 0 -5.530579 1.281518 -5.638172 16 52 0 0.569331 2.217476 1.191396 17 1 0 -4.481993 1.858590 -4.338265 18 52 0 0.528738 -2.407161 1.505371 19 1 0 -2.438087 1.106624 -5.629085 20 48 0 -1.015078 -2.646456 -0.985188 21 1 0 -3.459676 0.431938 -6.885503 22 48 0 -0.964233 2.064781 -1.300734 23 1 0 -2.242742 3.597129 -8.062115 24 52 0 -7.582373 2.822566 3.825185 25 52 0 -3.884969 4.942427 2.346328 26 52 0 -3.946607 -4.866357 3.107378 27 52 0 -7.622320 -2.489277 4.260924 28 48 0 -4.436042 4.009728 -0.402728 29 48 0 -8.152376 1.970332 1.057658 30 48 0 -8.185342 -2.088159 1.392272 31 48 0 -4.493815 -4.378398 0.239749 32 48 0 -1.336618 4.385353 1.176562 33 48 0 -1.397142 -4.524780 1.858171 34 52 0 -1.953393 4.717033 -1.740147 35 52 0 -2.025277 -5.325179 -0.961757 36 48 0 -8.670352 0.170136 3.985384 37 52 0 -10.210511 -0.023629 1.445667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.728732 0.000000 3 Te 6.416957 8.712315 0.000000 4 C 3.749496 1.901522 9.459014 0.000000 5 Cd 6.188198 7.737801 2.892221 8.420715 0.000000 6 C 5.043405 2.831891 10.350088 1.533910 8.930777 7 Cd 6.040268 8.478185 2.886308 8.757354 4.726973 8 C 6.180078 4.216480 11.285658 2.525610 9.888528 9 Cd 6.031742 8.427814 2.888064 9.626451 4.733245 10 O 7.295672 5.226534 12.049270 3.744484 10.381863 11 Te 3.150629 3.283122 6.309301 4.063277 4.668109 12 O 6.397370 4.737434 11.562436 2.870938 10.413160 13 Te 2.934415 4.683378 6.841088 4.486592 7.178380 14 Te 2.923119 4.591777 6.846792 6.166801 7.193771 15 H 4.162014 2.443251 10.149518 1.094647 9.328263 16 Te 7.200980 8.149473 5.174792 8.227559 2.901634 17 H 3.491601 2.487556 8.772099 1.092619 7.818826 18 Te 7.153162 8.044231 5.185041 9.088711 2.898329 19 H 5.086677 3.067737 9.857406 2.186139 8.200477 20 Cd 5.082212 5.372925 6.217911 6.640361 4.244015 21 H 5.517955 2.959515 11.050848 2.179820 9.593011 22 Cd 5.122350 5.506506 6.178098 5.350263 4.197474 23 H 8.062203 6.089914 12.729198 4.480482 11.099066 24 Te 6.788491 9.378134 5.210693 9.610164 7.428318 25 Te 6.891911 8.769873 5.188209 8.433016 5.798619 26 Te 6.854033 8.641949 5.179790 10.211282 5.788419 27 Te 6.787512 9.335132 5.207897 10.523677 7.432978 28 Cd 4.674216 6.114879 6.121775 5.550061 6.033147 29 Cd 4.548757 6.976438 6.180667 7.209529 7.647796 30 Cd 4.549010 6.934050 6.179169 8.127617 7.652618 31 Cd 4.636504 5.962062 6.133410 7.694363 6.042146 32 Cd 6.938539 8.186058 5.487729 7.810371 4.576991 33 Cd 6.894281 8.050224 5.480289 9.535350 4.563369 34 Te 6.148596 6.541040 7.556646 5.597143 6.343162 35 Te 6.122404 6.381757 7.568052 8.092823 6.357142 36 Cd 6.634381 9.323867 5.545254 10.050243 7.963725 37 Te 5.758674 8.083667 7.585491 8.747356 9.373572 6 7 8 9 10 6 C 0.000000 7 Cd 9.814891 0.000000 8 C 1.516032 10.464162 0.000000 9 Cd 10.683397 4.675843 11.841657 0.000000 10 O 2.396821 11.373728 1.388645 12.744202 0.000000 11 Te 4.474227 6.702694 5.693505 6.720334 6.297173 12 O 2.467059 10.440115 1.239565 12.144542 2.300476 13 Te 5.873110 5.176870 6.391655 7.151481 7.630724 14 Te 7.380550 7.153176 8.673519 5.178249 9.759089 15 H 2.184019 9.260212 2.763249 10.174487 4.096234 16 Te 8.390396 5.801329 8.989773 7.449922 9.216287 17 H 2.185554 7.879126 2.831798 9.183468 4.040486 18 Te 9.328776 7.440193 10.496937 5.818597 10.795991 19 H 1.095925 9.523991 2.137786 10.346803 2.549542 20 Cd 6.871936 7.749720 8.207551 6.170088 8.597670 21 H 1.098524 10.670526 2.126523 11.170624 2.706170 22 Cd 5.476620 6.132009 6.095833 7.731032 6.435302 23 H 3.267582 11.899371 1.968460 13.527154 0.984930 24 Te 10.915569 2.882547 11.477962 5.767281 12.593897 25 Te 9.268427 2.887300 9.525503 7.376355 10.295584 26 Te 11.082791 7.365638 12.442883 2.884591 13.225952 27 Te 11.817186 5.762092 12.922290 2.882940 14.018433 28 Cd 6.451554 4.229472 6.701250 7.567912 7.609614 29 Cd 8.648305 4.230355 9.251973 6.076314 10.496953 30 Cd 9.512645 6.075610 10.609670 4.225531 11.798260 31 Cd 8.558142 7.572613 9.987234 4.249119 10.811128 32 Cd 8.225061 4.563563 8.501370 7.921933 8.948283 33 Cd 10.049304 7.906082 11.413707 4.568083 11.935727 34 Te 5.792821 6.367905 5.746925 9.364733 6.165434 35 Te 8.461748 9.369718 9.943966 6.383114 10.432603 36 Cd 11.455434 4.564137 12.291921 4.567539 13.480458 37 Te 10.262927 6.346957 11.044456 6.347314 12.357365 11 12 13 14 15 11 Te 0.000000 12 O 6.394045 0.000000 13 Te 5.088466 6.088554 0.000000 14 Te 5.129023 8.948082 5.207362 0.000000 15 H 5.052933 2.732559 4.567573 6.382128 0.000000 16 Te 5.064580 9.504579 7.583851 9.058341 9.204777 17 H 3.816330 2.969827 3.708576 6.216094 1.767004 18 Te 5.030367 11.287283 9.006944 7.575665 10.067368 19 H 3.831110 3.214996 6.104918 7.460369 3.097446 20 Cd 2.871552 9.061881 7.482894 5.629436 7.580831 21 H 4.994076 3.087506 6.660448 7.528909 2.562471 22 Cd 2.872431 6.640045 5.627505 7.519317 6.346525 23 H 7.159149 2.401725 8.116127 10.591035 4.695468 24 Te 8.516805 11.199608 5.264828 7.445334 9.805091 25 Te 7.067807 9.358376 5.246077 8.881859 8.936584 26 Te 7.075072 12.962988 8.859852 5.234474 10.806941 27 Te 8.539017 13.020235 7.453526 5.268889 10.797518 28 Cd 5.118013 6.500566 2.872852 7.223488 6.004249 29 Cd 7.010266 8.923185 2.872947 5.420004 7.223740 30 Cd 7.032924 10.646560 5.433935 2.870120 8.235875 31 Cd 5.138396 10.539680 7.206709 2.871503 8.225538 32 Cd 5.825377 8.641639 6.162272 9.209661 8.582756 33 Cd 5.823406 12.146557 9.172727 6.157503 10.343769 34 Te 5.082308 5.804529 5.223147 8.941076 6.308218 35 Te 5.118727 10.783837 8.925400 5.236625 8.820683 36 Cd 8.793961 12.134681 6.100658 6.094674 10.183623 37 Te 8.643572 10.751984 5.136647 5.124210 8.589875 16 17 18 19 20 16 Te 0.000000 17 H 7.498121 0.000000 18 Te 4.635461 8.800690 0.000000 19 H 7.536414 2.531643 8.488181 0.000000 20 Cd 5.559290 6.599853 2.939986 6.138106 0.000000 21 H 9.200943 3.093362 9.714664 1.754260 7.089872 22 Cd 2.930162 4.652283 5.486479 4.671717 4.722066 23 H 9.769272 4.680152 11.630537 3.487178 9.516954 24 Te 8.587971 8.785416 9.925811 10.899145 9.807103 25 Te 5.347898 7.385816 8.614202 8.967389 8.770771 26 Te 8.616575 10.047345 5.351896 10.690085 5.501902 27 Te 9.933714 10.134676 8.604626 11.731116 8.438131 28 Cd 5.550419 4.485305 8.334648 6.303542 7.506467 29 Cd 8.726233 6.526882 9.732659 8.838078 8.742367 30 Cd 9.758235 7.882302 8.720651 9.619617 7.574741 31 Cd 8.369386 7.736818 5.541987 8.291845 4.074519 32 Cd 2.886616 6.833098 7.051661 7.634143 7.363620 33 Cd 7.054758 9.415919 2.884058 9.426308 3.429105 34 Te 4.604983 4.616788 8.212704 5.328586 7.461325 35 Te 8.261943 8.309199 4.596145 7.957541 2.862972 36 Cd 9.867609 9.469761 9.869964 11.495919 9.552120 37 Te 11.013273 8.355390 11.000740 10.570722 9.866320 21 22 23 24 25 21 H 0.000000 22 Cd 6.331118 0.000000 23 H 3.589398 7.049748 0.000000 24 Te 11.723079 8.405299 13.054482 0.000000 25 Te 10.283583 5.487496 10.622731 4.511277 0.000000 26 Te 11.321074 8.738803 14.117058 8.535431 9.838457 27 Te 12.251692 9.798041 14.759455 5.329835 8.536023 28 Cd 7.468617 4.079545 7.977907 5.402222 2.954813 29 Cd 9.353175 7.565734 10.988198 2.951341 5.357685 30 Cd 9.859228 8.754633 12.530859 5.513426 8.296540 31 Cd 8.658983 7.506369 11.730188 8.616752 9.575288 32 Cd 9.226795 3.414780 9.316411 6.961822 2.858807 33 Cd 10.260358 7.320410 12.848833 9.803557 9.800795 34 Te 6.863353 2.864605 6.426911 8.139247 4.525602 35 Te 8.384072 7.473435 11.404822 10.962750 10.946489 36 Cd 12.058021 9.535040 14.078376 2.871367 6.954218 37 Te 10.732647 9.869033 12.922583 4.546432 8.092303 26 27 28 29 30 26 Te 0.000000 27 Te 4.526814 0.000000 28 Cd 9.557472 8.610406 0.000000 29 Cd 8.284332 5.516338 4.483637 0.000000 30 Cd 5.350406 2.950772 7.379939 4.072395 0.000000 31 Cd 2.959871 5.433799 8.412893 7.372951 4.494538 32 Cd 9.804806 9.812435 3.498811 7.231945 9.426448 33 Cd 2.859540 6.976342 9.337259 9.405344 7.227299 34 Te 10.923038 10.958125 2.907321 7.334813 9.744736 35 Te 4.523261 8.163678 9.657370 9.738782 7.346166 36 Cd 6.960669 2.871719 7.206065 3.475714 3.472660 37 Te 8.090104 4.550146 7.282103 2.891772 2.892481 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.362096 0.000000 33 Cd 3.497157 8.936371 0.000000 34 Te 9.648865 2.999602 9.933198 0.000000 35 Te 2.904082 9.967001 2.997864 10.072591 0.000000 36 Cd 7.222354 8.912978 8.914418 9.928420 9.941314 37 Te 7.286896 9.912493 9.904847 10.040084 10.044909 36 37 36 Cd 0.000000 37 Te 2.976542 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.163849 -0.198862 2.953656 2 16 0 1.683032 0.875090 4.949825 3 52 0 -0.668120 0.091073 -3.402530 4 6 0 3.122148 -0.330074 5.253650 5 48 0 1.533909 1.839931 -2.726138 6 6 0 4.400604 0.436721 5.614835 7 48 0 -0.059454 -2.608030 -2.580862 8 6 0 5.524732 -0.498986 6.013758 9 48 0 -3.057813 0.935470 -2.017872 10 8 0 6.732529 0.180056 6.105749 11 52 0 2.359142 1.783239 1.868099 12 8 0 5.431826 -1.711677 6.253073 13 52 0 0.817247 -3.024086 2.504242 14 52 0 -2.534204 0.911404 3.133779 15 1 0 2.804654 -0.981799 6.073836 16 52 0 4.353338 1.154395 -2.744677 17 1 0 3.265480 -0.953984 4.368208 18 52 0 1.399155 4.674156 -2.135101 19 1 0 4.740440 1.061738 4.781218 20 48 0 1.346036 4.236219 0.771600 21 1 0 4.219220 1.120533 6.455226 22 48 0 4.359893 0.655838 0.142752 23 1 0 7.457016 -0.427097 6.382466 24 52 0 -1.849266 -4.695699 -1.716402 25 52 0 2.533983 -3.861405 -2.381762 26 52 0 -3.758091 3.606465 -1.183449 27 52 0 -5.271555 -0.658730 -1.085555 28 48 0 2.834957 -3.114551 0.461219 29 48 0 -1.504070 -4.020487 1.135851 30 48 0 -4.121227 -0.937791 1.617393 31 48 0 -2.545425 3.269687 1.495517 32 48 0 4.405964 -1.701424 -2.327453 33 48 0 -1.308309 5.080749 -1.228397 34 52 0 5.500353 -1.953462 0.453987 35 52 0 -0.946922 5.686811 1.685240 36 48 0 -4.238889 -3.331611 -0.895603 37 52 0 -4.240199 -3.796093 2.044475 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109638 0.0105958 0.0081838 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3386.3977164757 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13239 LenP2D= 33049. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44872182 A.U. after 13 cycles Convg = 0.8590D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13239 LenP2D= 33049. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000444012 0.000411962 0.000236157 2 16 -0.000202691 -0.000244104 0.000088183 3 52 0.000137747 0.000130176 0.000355287 4 6 -0.000014950 0.000134897 -0.000086488 5 48 0.000142421 -0.000091876 0.000038115 6 6 0.000152905 0.000012232 -0.000006601 7 48 -0.000023155 -0.000015131 0.000042187 8 6 0.000016868 -0.000003998 -0.000125937 9 48 -0.000003695 0.000030648 -0.000090298 10 8 -0.000035543 -0.000052016 0.000087319 11 52 -0.000341357 -0.000008319 -0.000085305 12 8 0.000025190 -0.000017942 0.000048780 13 52 -0.000026273 0.000024452 -0.000158358 14 52 0.000031106 -0.000214930 -0.000272314 15 1 -0.000017575 -0.000023981 0.000007481 16 52 -0.000131484 0.000073346 -0.000044446 17 1 -0.000034807 -0.000006860 0.000018713 18 52 -0.000113775 0.000007065 -0.000013783 19 1 -0.000032107 0.000009736 0.000001155 20 48 -0.000014933 0.000054625 -0.000059501 21 1 -0.000023667 0.000012783 -0.000044518 22 48 0.000030930 -0.000112370 -0.000034337 23 1 -0.000021804 0.000017266 -0.000003176 24 52 -0.000012324 -0.000028671 -0.000104679 25 52 -0.000069774 -0.000041636 -0.000150845 26 52 -0.000062102 -0.000013444 -0.000172319 27 52 -0.000037934 0.000019674 -0.000086031 28 48 -0.000009401 0.000063790 0.000089872 29 48 0.000005613 0.000086734 0.000103739 30 48 0.000093112 -0.000145577 0.000104336 31 48 -0.000105853 -0.000073034 0.000314983 32 48 0.000064933 -0.000105320 0.000182288 33 48 0.000045257 0.000031457 0.000027463 34 52 0.000020329 0.000044838 -0.000101567 35 52 0.000066013 0.000026251 -0.000047203 36 48 0.000030260 -0.000009934 0.000063121 37 52 0.000028508 0.000017211 -0.000121471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444012 RMS 0.000116950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000291605 RMS 0.000058365 Search for a local minimum. Step number 43 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 42 43 DE= -8.34D-05 DEPred=-6.40D-05 R= 1.30D+00 SS= 1.41D+00 RLast= 2.89D-01 DXNew= 4.8468D+00 8.6551D-01 Trust test= 1.30D+00 RLast= 2.89D-01 DXMaxT set to 2.88D+00 ITU= 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00145 0.00180 0.00248 0.00439 0.00627 Eigenvalues --- 0.00852 0.00906 0.01089 0.01225 0.01289 Eigenvalues --- 0.01395 0.01424 0.01740 0.01868 0.01911 Eigenvalues --- 0.01963 0.01992 0.02358 0.02500 0.02661 Eigenvalues --- 0.02913 0.03644 0.03662 0.03983 0.04097 Eigenvalues --- 0.04322 0.04578 0.04729 0.04854 0.05048 Eigenvalues --- 0.05139 0.05287 0.05554 0.05731 0.05987 Eigenvalues --- 0.06164 0.06268 0.06389 0.06409 0.06557 Eigenvalues --- 0.06651 0.06681 0.06919 0.06979 0.07016 Eigenvalues --- 0.07169 0.07257 0.07386 0.07435 0.07536 Eigenvalues --- 0.07602 0.07637 0.07711 0.07741 0.07789 Eigenvalues --- 0.07889 0.08140 0.08259 0.08322 0.08393 Eigenvalues --- 0.08446 0.08744 0.08864 0.08927 0.09111 Eigenvalues --- 0.09365 0.09399 0.09612 0.09884 0.10216 Eigenvalues --- 0.10275 0.10792 0.11263 0.11610 0.11994 Eigenvalues --- 0.12054 0.12142 0.13006 0.13302 0.13437 Eigenvalues --- 0.14042 0.14606 0.15309 0.15532 0.16044 Eigenvalues --- 0.16714 0.17149 0.18086 0.19095 0.20104 Eigenvalues --- 0.21990 0.22493 0.22670 0.24410 0.25650 Eigenvalues --- 0.26409 0.28648 0.30063 0.36312 0.37234 Eigenvalues --- 0.37280 0.37508 0.47490 0.54566 0.82897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-5.48313892D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32094 0.08416 -0.67819 0.30868 -0.03560 Iteration 1 RMS(Cart)= 0.01354520 RMS(Int)= 0.00031091 Iteration 2 RMS(Cart)= 0.00018292 RMS(Int)= 0.00027973 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00027973 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.15656 -0.00003 0.00385 0.00086 0.00471 5.16126 R2 12.12629 0.00017 0.07214 0.00303 0.07577 12.20206 R3 5.95383 -0.00029 -0.00416 -0.00765 -0.01189 5.94194 R4 5.54524 0.00000 -0.00373 0.00029 -0.00343 5.54181 R5 5.52390 0.00014 -0.00122 0.00298 0.00174 5.52564 R6 3.59336 0.00012 -0.00144 0.00101 -0.00042 3.59294 R7 5.46551 0.00004 0.00092 0.00289 0.00427 5.46978 R8 5.45433 0.00004 0.00036 0.00196 0.00282 5.45715 R9 5.45765 0.00011 -0.00010 0.00244 0.00289 5.46054 R10 2.89867 0.00009 0.00005 0.00067 0.00072 2.89939 R11 2.06858 0.00001 0.00029 -0.00005 0.00024 2.06882 R12 2.06475 0.00001 0.00029 0.00002 0.00030 2.06505 R13 5.48329 -0.00003 0.00101 -0.00029 0.00080 5.48409 R14 5.47705 -0.00006 0.00135 -0.00111 0.00032 5.47736 R15 2.86489 -0.00005 0.00008 -0.00021 -0.00013 2.86475 R16 2.07100 -0.00003 -0.00010 -0.00030 -0.00040 2.07060 R17 2.07591 0.00002 0.00047 0.00014 0.00060 2.07651 R18 5.44723 0.00000 0.00227 -0.00005 0.00235 5.44957 R19 5.45621 0.00000 0.00128 0.00010 0.00152 5.45773 R20 2.62416 -0.00010 0.00010 -0.00030 -0.00021 2.62395 R21 2.34244 -0.00003 0.00005 -0.00002 0.00004 2.34247 R22 5.45109 0.00007 0.00147 0.00002 0.00166 5.45275 R23 5.44797 0.00001 0.00141 -0.00015 0.00140 5.44937 R24 1.86125 0.00002 0.00012 0.00007 0.00019 1.86144 R25 5.42645 -0.00003 -0.00085 -0.00014 -0.00113 5.42531 R26 5.42811 -0.00003 0.00009 -0.00021 -0.00027 5.42783 R27 5.42890 0.00000 0.00028 0.00003 0.00018 5.42908 R28 5.42908 -0.00002 -0.00014 0.00053 0.00016 5.42924 R29 5.42374 -0.00005 0.00215 -0.00174 0.00024 5.42398 R30 5.42635 -0.00004 0.00142 -0.00074 0.00055 5.42690 R31 5.53720 0.00007 0.00176 -0.00076 0.00086 5.53807 R32 5.45491 -0.00010 -0.00249 -0.00046 -0.00320 5.45172 R33 5.55577 0.00003 0.00040 0.00013 0.00042 5.55619 R34 5.45008 -0.00003 -0.00147 0.00017 -0.00155 5.44853 R35 5.41023 -0.00002 -0.00074 0.00016 -0.00065 5.40958 R36 5.41332 0.00005 -0.00063 0.00064 -0.00006 5.41326 R37 5.57723 -0.00006 -0.00176 -0.00057 -0.00248 5.57474 R38 5.42610 0.00001 -0.00174 0.00031 -0.00169 5.42441 R39 5.58379 -0.00003 -0.00068 -0.00080 -0.00156 5.58222 R40 5.40236 -0.00003 -0.00179 -0.00023 -0.00227 5.40009 R41 5.59335 -0.00017 -0.00269 -0.00175 -0.00452 5.58883 R42 5.40375 0.00002 -0.00169 0.00047 -0.00146 5.40229 R43 5.57615 -0.00006 -0.00100 -0.00123 -0.00237 5.57378 R44 5.42676 -0.00001 -0.00211 0.00019 -0.00219 5.42457 R45 5.49404 0.00002 -0.00172 0.00053 -0.00122 5.49282 R46 5.46466 -0.00001 -0.00039 0.00038 -0.00008 5.46457 R47 5.46600 0.00004 0.00086 0.00083 0.00161 5.46761 R48 5.48792 0.00003 0.00110 0.00093 0.00201 5.48993 A1 2.46388 0.00012 -0.00058 0.00250 0.00213 2.46601 A2 1.17725 0.00008 0.00031 0.00115 0.00166 1.17890 A3 1.94658 -0.00002 -0.00167 0.00056 -0.00160 1.94497 A4 1.89579 -0.00018 -0.00618 -0.00481 -0.01105 1.88474 A5 1.28765 0.00004 -0.00088 0.00153 0.00073 1.28839 A6 1.49138 0.00004 0.00303 0.00157 0.00448 1.49586 A7 1.49493 0.00005 0.00482 0.00078 0.00549 1.50042 A8 1.97990 0.00001 -0.00026 0.00043 -0.00034 1.97955 A9 2.01021 -0.00006 -0.00036 -0.00003 -0.00092 2.00929 A10 2.19032 0.00012 0.00593 0.00148 0.00671 2.19704 A11 1.86376 0.00013 -0.00068 0.00171 0.00102 1.86478 A12 1.26291 -0.00004 -0.00963 0.00003 -0.00967 1.25325 A13 1.21154 -0.00004 -0.01232 -0.00037 -0.01267 1.19887 A14 1.20851 -0.00004 -0.01137 -0.00091 -0.01225 1.19626 A15 1.91593 0.00001 -0.00959 0.00029 -0.01007 1.90587 A16 1.91884 -0.00009 -0.01028 -0.00084 -0.01192 1.90692 A17 1.88748 -0.00004 -0.01177 -0.00069 -0.01321 1.87427 A18 1.93005 0.00000 0.00082 0.00014 0.00096 1.93101 A19 1.85204 -0.00001 0.00060 -0.00044 0.00017 1.85221 A20 1.90891 -0.00003 -0.00005 -0.00028 -0.00032 1.90858 A21 1.94221 0.00003 -0.00038 -0.00030 -0.00068 1.94154 A22 1.94651 0.00002 -0.00045 0.00053 0.00009 1.94660 A23 1.88102 -0.00001 -0.00053 0.00029 -0.00024 1.88078 A24 2.20861 -0.00003 0.00012 0.00008 0.00049 2.20909 A25 2.21880 0.00005 0.00178 0.00078 0.00284 2.22164 A26 1.85200 -0.00001 -0.00260 -0.00046 -0.00367 1.84833 A27 1.95134 -0.00001 0.00015 -0.00028 -0.00013 1.95121 A28 1.94382 -0.00001 0.00073 -0.00004 0.00069 1.94451 A29 1.93232 0.00001 -0.00131 0.00018 -0.00114 1.93118 A30 1.89887 0.00000 0.00090 0.00000 0.00089 1.89977 A31 1.88108 -0.00001 -0.00083 -0.00028 -0.00112 1.87996 A32 1.85262 0.00001 0.00036 0.00045 0.00082 1.85343 A33 2.25455 0.00001 0.00349 0.00052 0.00429 2.25883 A34 2.23317 0.00001 0.00240 0.00011 0.00281 2.23598 A35 1.79532 -0.00002 -0.00577 -0.00068 -0.00700 1.78832 A36 1.93965 -0.00002 0.00030 -0.00008 0.00021 1.93986 A37 2.21311 -0.00002 -0.00028 -0.00012 -0.00040 2.21271 A38 2.13033 0.00004 -0.00004 0.00022 0.00017 2.13051 A39 2.22722 0.00006 0.00263 0.00047 0.00337 2.23059 A40 2.25073 0.00003 0.00302 0.00036 0.00365 2.25438 A41 1.80500 -0.00008 -0.00544 -0.00082 -0.00688 1.79812 A42 1.93580 -0.00004 0.00001 -0.00016 -0.00015 1.93565 A43 2.00771 0.00001 0.00127 -0.00072 0.00048 2.00820 A44 2.03238 0.00000 0.00174 -0.00025 0.00147 2.03385 A45 1.93014 -0.00003 -0.00261 -0.00088 -0.00387 1.92627 A46 1.87090 0.00000 -0.00154 -0.00087 -0.00237 1.86853 A47 1.79974 -0.00006 -0.00396 -0.00198 -0.00578 1.79396 A48 1.79040 -0.00001 -0.00214 -0.00017 -0.00245 1.78795 A49 1.80606 -0.00007 -0.00562 -0.00109 -0.00661 1.79945 A50 1.85499 0.00007 -0.00189 0.00059 -0.00139 1.85361 A51 1.79830 -0.00010 -0.00644 -0.00048 -0.00709 1.79121 A52 1.60688 0.00006 0.00246 0.00184 0.00460 1.61148 A53 1.82402 -0.00003 0.00114 0.00009 0.00124 1.82526 A54 1.25476 0.00003 0.00013 0.00069 0.00072 1.25548 A55 1.62762 0.00004 0.00222 0.00148 0.00401 1.63162 A56 1.81895 0.00001 0.00145 0.00037 0.00183 1.82078 A57 1.25898 0.00003 -0.00078 0.00055 -0.00032 1.25866 A58 2.09255 0.00002 0.00105 0.00080 0.00187 2.09441 A59 2.20623 0.00004 -0.00070 0.00111 0.00038 2.20661 A60 1.82813 -0.00006 -0.00007 -0.00058 -0.00072 1.82741 A61 2.12182 -0.00001 0.00087 0.00077 0.00166 2.12348 A62 2.17676 -0.00001 -0.00077 0.00039 -0.00037 2.17639 A63 1.83686 0.00001 -0.00079 -0.00032 -0.00114 1.83572 A64 1.62233 0.00000 0.00275 0.00143 0.00450 1.62682 A65 1.83216 -0.00003 0.00091 -0.00008 0.00087 1.83304 A66 1.27907 0.00004 0.00043 0.00035 0.00061 1.27968 A67 1.61893 0.00008 0.00539 0.00184 0.00752 1.62646 A68 1.83536 -0.00008 0.00008 -0.00040 -0.00030 1.83507 A69 1.29122 -0.00001 0.00132 0.00016 0.00137 1.29259 A70 1.62783 0.00004 0.00466 0.00064 0.00563 1.63346 A71 1.83886 -0.00004 0.00163 -0.00035 0.00131 1.84017 A72 1.28897 -0.00003 0.00162 0.00019 0.00169 1.29067 A73 1.61999 -0.00002 0.00380 0.00058 0.00474 1.62473 A74 1.83377 -0.00005 0.00192 -0.00030 0.00166 1.83543 A75 1.27782 0.00006 0.00127 0.00040 0.00156 1.27938 A76 2.24037 -0.00005 -0.00168 -0.00017 -0.00196 2.23841 A77 2.25633 -0.00005 0.00206 -0.00029 0.00178 2.25812 A78 1.76393 0.00009 -0.00036 0.00061 0.00024 1.76417 A79 2.25772 0.00005 0.00231 0.00009 0.00233 2.26005 A80 2.19930 -0.00011 -0.00267 -0.00023 -0.00286 2.19644 A81 1.78313 0.00005 0.00030 0.00045 0.00077 1.78390 A82 2.26346 0.00009 0.00406 0.00015 0.00414 2.26760 A83 2.19126 -0.00012 -0.00307 -0.00074 -0.00372 2.18754 A84 1.78510 0.00002 -0.00076 0.00056 -0.00023 1.78487 A85 2.22866 0.00004 0.00316 0.00040 0.00348 2.23213 A86 2.27069 -0.00011 -0.00188 -0.00152 -0.00335 2.26734 A87 1.76190 0.00007 -0.00099 0.00081 -0.00020 1.76170 A88 2.39324 0.00012 -0.00353 0.00145 -0.00249 2.39075 A89 2.39869 0.00001 -0.00559 0.00044 -0.00557 2.39311 A90 1.56985 -0.00002 -0.00089 -0.00112 -0.00227 1.56757 A91 1.56908 0.00000 -0.00100 -0.00055 -0.00181 1.56727 A92 2.37825 0.00006 -0.00621 0.00058 -0.00608 2.37217 A93 1.56217 0.00012 0.00157 0.00046 0.00171 1.56388 D1 -1.67100 -0.00008 0.00350 -0.00398 -0.00065 -1.67165 D2 -1.61286 0.00002 0.00517 0.00130 0.00651 -1.60635 D3 0.26180 0.00006 0.00551 0.00193 0.00710 0.26889 D4 2.74605 0.00001 0.00365 -0.00044 0.00368 2.74972 D5 0.04697 0.00007 0.00140 0.00475 0.00625 0.05322 D6 2.13981 0.00012 0.00215 0.00530 0.00752 2.14733 D7 -2.05119 0.00013 0.00208 0.00527 0.00741 -2.04378 D8 -0.00895 -0.00003 -0.00033 -0.00032 -0.00067 -0.00962 D9 2.08389 0.00003 0.00041 0.00022 0.00060 2.08449 D10 -2.10712 0.00003 0.00035 0.00019 0.00050 -2.10662 D11 -2.03395 -0.00001 0.00138 0.00014 0.00148 -2.03247 D12 0.05889 0.00004 0.00213 0.00068 0.00275 0.06164 D13 2.15107 0.00005 0.00206 0.00065 0.00265 2.15372 D14 2.04711 -0.00012 -0.00289 -0.00101 -0.00384 2.04327 D15 -2.14323 -0.00006 -0.00214 -0.00046 -0.00257 -2.14580 D16 -0.05105 -0.00006 -0.00221 -0.00050 -0.00267 -0.05372 D17 -1.93980 0.00005 0.00055 0.00215 0.00268 -1.93712 D18 2.04403 0.00007 0.00226 0.00456 0.00657 2.05060 D19 1.16384 -0.00001 -0.00083 -0.00116 -0.00187 1.16197 D20 -1.13552 0.00002 0.00089 0.00125 0.00202 -1.13350 D21 2.51671 0.00005 0.00216 0.00126 0.00382 2.52054 D22 0.21736 0.00008 0.00387 0.00367 0.00771 0.22507 D23 -0.18105 -0.00011 -0.00607 -0.00293 -0.00910 -0.19015 D24 -2.48040 -0.00009 -0.00436 -0.00052 -0.00521 -2.48561 D25 -1.60807 -0.00016 -0.00283 -0.00492 -0.00774 -1.61581 D26 2.79306 -0.00013 0.00171 -0.00364 -0.00195 2.79111 D27 0.90465 -0.00001 -0.00253 -0.00095 -0.00343 0.90123 D28 -0.97740 0.00002 0.00201 0.00033 0.00236 -0.97503 D29 -0.31926 -0.00007 -0.00289 -0.00332 -0.00651 -0.32577 D30 -2.20131 -0.00004 0.00165 -0.00204 -0.00072 -2.20203 D31 2.32473 0.00005 0.00438 0.00089 0.00547 2.33021 D32 0.44268 0.00008 0.00892 0.00217 0.01126 0.45395 D33 -2.81721 0.00006 -0.00391 0.00161 -0.00249 -2.81970 D34 1.57825 0.00017 0.00611 0.00235 0.00829 1.58653 D35 0.96988 -0.00003 -0.00385 0.00004 -0.00380 0.96607 D36 -0.91785 0.00008 0.00617 0.00079 0.00697 -0.91088 D37 2.18809 0.00006 -0.00235 0.00220 0.00015 2.18824 D38 0.30037 0.00017 0.00767 0.00294 0.01093 0.31129 D39 -0.44840 -0.00009 -0.00985 -0.00220 -0.01220 -0.46060 D40 -2.33612 0.00002 0.00017 -0.00146 -0.00143 -2.33755 D41 2.52550 -0.00004 -0.01245 -0.01003 -0.02248 2.50302 D42 -1.64934 -0.00001 -0.01208 -0.01057 -0.02266 -1.67199 D43 0.37529 -0.00004 -0.01240 -0.01060 -0.02301 0.35228 D44 1.63630 -0.00004 0.00499 -0.00294 0.00237 1.63868 D45 -1.61178 0.00002 -0.00494 0.00272 -0.00253 -1.61431 D46 0.59648 0.00004 0.02067 -0.00234 0.01767 0.61415 D47 -2.65161 0.00010 0.01074 0.00331 0.01277 -2.63884 D48 2.67076 -0.00005 -0.00918 -0.00352 -0.01137 2.65939 D49 -0.57733 0.00001 -0.01911 0.00213 -0.01627 -0.59360 D50 1.53333 -0.00001 0.00612 -0.00193 0.00453 1.53786 D51 -1.58684 0.00002 -0.00599 0.00162 -0.00459 -1.59143 D52 2.60460 -0.00009 -0.00785 -0.00230 -0.00885 2.59575 D53 -0.51557 -0.00006 -0.01995 0.00125 -0.01797 -0.53355 D54 0.51110 0.00003 0.02057 -0.00104 0.01887 0.52997 D55 -2.60907 0.00006 0.00847 0.00252 0.00974 -2.59933 D56 1.57495 0.00002 0.00491 0.00069 0.00585 1.58080 D57 -1.53926 0.00001 -0.00373 0.00024 -0.00387 -1.54314 D58 0.50739 0.00004 0.01791 0.00068 0.01784 0.52522 D59 -2.60683 0.00002 0.00927 0.00023 0.00811 -2.59871 D60 2.59905 -0.00002 -0.01014 0.00012 -0.00874 2.59032 D61 -0.51516 -0.00004 -0.01878 -0.00033 -0.01846 -0.53362 D62 3.03038 0.00002 -0.00770 0.00525 -0.00245 3.02793 D63 -1.12430 0.00001 -0.00592 0.00502 -0.00090 -1.12520 D64 0.93269 0.00003 -0.00584 0.00567 -0.00017 0.93252 D65 0.97657 0.00001 -0.00873 0.00589 -0.00285 0.97373 D66 3.10507 0.00000 -0.00695 0.00566 -0.00129 3.10378 D67 -1.12112 0.00003 -0.00688 0.00631 -0.00056 -1.12168 D68 -1.12455 0.00000 -0.00749 0.00536 -0.00213 -1.12668 D69 1.00395 -0.00001 -0.00571 0.00513 -0.00058 1.00337 D70 3.06094 0.00001 -0.00563 0.00579 0.00015 3.06109 D71 -1.70546 -0.00001 -0.01261 0.00237 -0.01031 -1.71577 D72 -0.45187 0.00004 -0.01185 0.00356 -0.00843 -0.46029 D73 1.52446 -0.00006 -0.00425 -0.00238 -0.00655 1.51791 D74 2.77805 -0.00001 -0.00349 -0.00119 -0.00466 2.77339 D75 1.68804 0.00002 0.01161 -0.00261 0.00907 1.69711 D76 0.42464 -0.00002 0.01185 -0.00354 0.00844 0.43308 D77 -1.54256 0.00006 0.00305 0.00213 0.00510 -1.53745 D78 -2.80596 0.00003 0.00329 0.00120 0.00448 -2.80148 D79 2.95540 -0.00002 -0.01918 -0.00217 -0.02135 2.93405 D80 -0.20026 0.00002 -0.02140 -0.00090 -0.02231 -0.22256 D81 0.80128 -0.00001 -0.02083 -0.00194 -0.02277 0.77851 D82 -2.35437 0.00003 -0.02306 -0.00067 -0.02372 -2.37810 D83 -1.20036 -0.00002 -0.02128 -0.00232 -0.02360 -1.22396 D84 1.92716 0.00002 -0.02351 -0.00105 -0.02455 1.90261 D85 -1.63970 -0.00005 -0.01506 0.00115 -0.01391 -1.65361 D86 -0.35720 -0.00001 -0.01389 0.00189 -0.01211 -0.36931 D87 1.48456 -0.00007 -0.00498 -0.00172 -0.00649 1.47807 D88 2.76706 -0.00003 -0.00382 -0.00098 -0.00470 2.76237 D89 1.60817 -0.00001 0.01237 -0.00113 0.01124 1.61941 D90 0.31407 -0.00002 0.00955 -0.00180 0.00781 0.32188 D91 -1.51639 0.00002 0.00242 0.00169 0.00394 -1.51245 D92 -2.81049 0.00001 -0.00040 0.00102 0.00051 -2.80998 D93 3.12189 0.00002 -0.00104 -0.00080 -0.00184 3.12005 D94 -0.00641 -0.00002 0.00106 -0.00200 -0.00094 -0.00735 D95 -1.60480 -0.00002 -0.01255 -0.00146 -0.01401 -1.61881 D96 -0.31071 -0.00004 -0.00962 -0.00109 -0.01076 -0.32147 D97 1.51491 -0.00001 -0.00526 -0.00109 -0.00618 1.50873 D98 2.80899 -0.00003 -0.00233 -0.00072 -0.00293 2.80607 D99 1.64559 0.00007 0.01368 0.00091 0.01461 1.66020 D100 0.36504 0.00001 0.01138 0.00033 0.01178 0.37682 D101 -1.47370 0.00005 0.00629 0.00053 0.00663 -1.46707 D102 -2.75425 0.00000 0.00399 -0.00005 0.00380 -2.75045 D103 -1.87603 0.00005 0.00120 0.00033 0.00154 -1.87449 D104 0.60350 0.00005 0.00158 0.00267 0.00426 0.60776 D105 0.47090 0.00004 0.00186 -0.00165 0.00023 0.47113 D106 2.95042 0.00004 0.00223 0.00069 0.00295 2.95337 D107 1.85219 -0.00006 -0.00272 -0.00106 -0.00382 1.84837 D108 -0.64804 -0.00006 -0.00112 -0.00260 -0.00376 -0.65180 D109 -0.48247 -0.00005 -0.00310 0.00119 -0.00195 -0.48442 D110 -2.98269 -0.00006 -0.00151 -0.00035 -0.00189 -2.98459 D111 -1.81974 0.00006 0.00405 0.00128 0.00537 -1.81437 D112 1.05126 0.00003 0.00355 0.00221 0.00581 1.05706 D113 0.06886 -0.00001 -0.00169 -0.00125 -0.00274 0.06612 D114 2.93986 -0.00003 -0.00219 -0.00032 -0.00230 2.93756 D115 1.83729 -0.00001 -0.00266 -0.00007 -0.00278 1.83451 D116 -0.93637 0.00001 -0.00240 -0.00143 -0.00389 -0.94025 D117 -0.10501 0.00001 0.00106 0.00158 0.00248 -0.10254 D118 -2.87867 0.00003 0.00132 0.00022 0.00137 -2.87730 D119 -1.82811 0.00002 0.00451 0.00045 0.00499 -1.82312 D120 0.94444 -0.00001 0.00517 0.00045 0.00566 0.95010 D121 0.10180 0.00003 -0.00180 0.00055 -0.00108 0.10072 D122 2.87436 0.00001 -0.00114 0.00055 -0.00041 2.87394 D123 1.82929 -0.00013 -0.00716 -0.00233 -0.00956 1.81973 D124 -1.04501 -0.00007 -0.00849 -0.00061 -0.00916 -1.05417 D125 -0.06395 -0.00003 0.00223 -0.00116 0.00084 -0.06311 D126 -2.93826 0.00003 0.00090 0.00057 0.00125 -2.93701 D127 -0.37503 0.00004 0.00152 -0.00028 0.00112 -0.37391 D128 2.23172 0.00004 0.00009 0.00115 0.00111 2.23283 D129 -2.20052 0.00009 0.00111 0.00027 0.00135 -2.19917 D130 0.40623 0.00009 -0.00032 0.00169 0.00134 0.40757 D131 0.23110 -0.00011 -0.00511 -0.00463 -0.00993 0.22117 D132 1.75646 -0.00003 -0.00279 -0.00247 -0.00515 1.75131 D133 0.38503 -0.00001 0.00045 0.00119 0.00177 0.38680 D134 -2.21951 -0.00004 0.00044 -0.00117 -0.00059 -2.22010 D135 2.19834 -0.00002 0.00131 0.00109 0.00242 2.20076 D136 -0.40620 -0.00004 0.00130 -0.00127 0.00007 -0.40614 D137 -0.20465 0.00006 0.00338 0.00381 0.00739 -0.19726 D138 -1.75533 0.00002 0.00166 0.00219 0.00373 -1.75160 D139 -0.91490 -0.00002 0.00041 -0.00156 -0.00112 -0.91602 D140 1.64301 -0.00001 0.00116 0.00082 0.00202 1.64503 D141 0.94300 0.00004 -0.00231 0.00060 -0.00174 0.94127 D142 -1.64196 0.00004 -0.00145 -0.00102 -0.00252 -1.64447 D143 -0.58750 -0.00001 -0.00286 -0.00137 -0.00437 -0.59188 D144 2.25187 -0.00006 -0.00371 -0.00036 -0.00418 2.24769 D145 -2.41581 0.00002 -0.00301 -0.00085 -0.00394 -2.41975 D146 0.42356 -0.00003 -0.00386 0.00016 -0.00374 0.41982 D147 0.17756 -0.00004 -0.00153 -0.00233 -0.00402 0.17354 D148 1.72370 -0.00001 0.00127 -0.00067 0.00074 1.72444 D149 0.64603 0.00001 0.00406 0.00087 0.00507 0.65110 D150 -2.28313 0.00004 0.00406 0.00023 0.00442 -2.27871 D151 2.47834 -0.00009 0.00258 -0.00007 0.00260 2.48094 D152 -0.45082 -0.00006 0.00258 -0.00071 0.00196 -0.44887 D153 -0.16872 0.00011 0.00631 0.00395 0.01039 -0.15834 D154 -1.71360 0.00001 0.00016 0.00180 0.00182 -1.71178 D155 -0.64517 -0.00001 -0.00388 0.00069 -0.00332 -0.64849 D156 2.28918 -0.00008 -0.00312 -0.00093 -0.00421 2.28496 D157 -2.47864 0.00004 -0.00423 0.00124 -0.00306 -2.48170 D158 0.45571 -0.00002 -0.00346 -0.00038 -0.00395 0.45175 D159 0.15496 -0.00003 -0.00427 -0.00182 -0.00624 0.14872 D160 1.70777 0.00001 0.00072 -0.00097 -0.00008 1.70769 D161 0.58355 0.00002 0.00299 0.00033 0.00347 0.58702 D162 -2.25298 0.00007 0.00309 0.00053 0.00374 -2.24923 D163 2.41426 -0.00003 0.00384 -0.00017 0.00376 2.41802 D164 -0.42226 0.00002 0.00395 0.00003 0.00403 -0.41824 D165 -0.18144 0.00004 0.00248 0.00138 0.00405 -0.17739 D166 -1.72422 0.00002 -0.00136 0.00055 -0.00099 -1.72521 D167 -1.26853 0.00000 -0.00099 -0.00018 -0.00118 -1.26971 D168 1.65785 -0.00003 -0.00167 0.00050 -0.00119 1.65666 D169 1.19010 0.00008 0.00265 0.00160 0.00421 1.19431 D170 -1.66301 0.00009 0.00233 0.00057 0.00285 -1.66017 D171 -1.19028 -0.00009 -0.00465 -0.00064 -0.00531 -1.19559 D172 1.66325 -0.00009 -0.00312 -0.00064 -0.00377 1.65949 D173 1.25705 -0.00006 0.00396 -0.00127 0.00275 1.25980 D174 -1.67003 -0.00002 0.00238 0.00007 0.00248 -1.66756 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.085198 0.001800 NO RMS Displacement 0.013543 0.001200 NO Predicted change in Energy=-4.551680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.474010 -0.323564 -1.797878 2 16 0 -4.669125 -0.626379 -4.390184 3 52 0 -3.106562 0.144043 4.191286 4 6 0 -4.582824 1.115523 -5.147331 5 48 0 -0.879688 -0.014767 2.349051 6 6 0 -3.402102 1.224062 -6.121069 7 48 0 -4.730426 2.436537 3.522758 8 6 0 -3.400845 2.548380 -6.858850 9 48 0 -4.762523 -2.204677 3.889521 10 8 0 -2.201104 2.747298 -7.528987 11 52 0 -2.343282 -0.333678 -2.089938 12 8 0 -4.325216 3.372970 -6.905285 13 52 0 -6.592199 2.346392 -1.327622 14 52 0 -6.646705 -2.852533 -0.915197 15 1 0 -5.536676 1.271085 -5.661621 16 52 0 0.563355 2.217419 1.184192 17 1 0 -4.511432 1.855440 -4.346336 18 52 0 0.523804 -2.401676 1.492221 19 1 0 -2.443953 1.106759 -5.602629 20 48 0 -1.027146 -2.638033 -0.994445 21 1 0 -3.444279 0.423005 -6.872058 22 48 0 -0.973852 2.066460 -1.306337 23 1 0 -2.211539 3.599447 -8.022976 24 52 0 -7.572783 2.818228 3.825341 25 52 0 -3.888119 4.934719 2.343453 26 52 0 -3.943997 -4.856064 3.098253 27 52 0 -7.608965 -2.485580 4.256228 28 48 0 -4.439361 4.011717 -0.407952 29 48 0 -8.148485 1.972771 1.058316 30 48 0 -8.178412 -2.090132 1.389349 31 48 0 -4.499034 -4.374039 0.233592 32 48 0 -1.339038 4.386194 1.174176 33 48 0 -1.396391 -4.523403 1.844618 34 52 0 -1.956912 4.721385 -1.743085 35 52 0 -2.030828 -5.318849 -0.972715 36 48 0 -8.666649 0.169095 3.983990 37 52 0 -10.203697 -0.024557 1.444154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.731224 0.000000 3 Te 6.457054 8.756527 0.000000 4 C 3.752868 1.901300 9.504362 0.000000 5 Cd 6.196787 7.755719 2.894480 8.437210 0.000000 6 C 5.037651 2.832921 10.372967 1.534292 8.924136 7 Cd 6.039888 8.485273 2.887801 8.771392 4.713243 8 C 6.177338 4.216864 11.312513 2.525758 9.884907 9 Cd 6.032521 8.429309 2.889593 9.629159 4.716477 10 O 7.279266 5.227323 12.039999 3.742668 10.341701 11 Te 3.144338 3.284258 6.345438 4.057510 4.684915 12 O 6.408563 4.736961 11.620885 2.872774 10.439883 13 Te 2.932602 4.681332 6.889002 4.488074 7.192063 14 Te 2.924043 4.576256 6.898423 6.157599 7.208794 15 H 4.180352 2.443270 10.210556 1.094772 9.354775 16 Te 7.197160 8.157187 5.177817 8.233196 2.902055 17 H 3.488445 2.487210 8.820064 1.092780 7.843179 18 Te 7.149621 8.044929 5.190876 9.084712 2.898496 19 H 5.069832 3.070045 9.863399 2.186811 8.181318 20 Cd 5.077093 5.370456 6.241452 6.631628 4.252321 21 H 5.515838 2.959925 11.072012 2.179575 9.581108 22 Cd 5.119106 5.515118 6.202257 5.355576 4.207402 23 H 8.048948 6.090526 12.725135 4.479085 11.064145 24 Te 6.774681 9.369706 5.218459 9.609782 7.416388 25 Te 6.878606 8.767990 5.193832 8.436867 5.792072 26 Te 6.845188 8.630917 5.186240 10.200863 5.778360 27 Te 6.773813 9.319856 5.214476 10.514389 7.417911 28 Cd 4.668732 6.117425 6.155343 5.556099 6.040274 29 Cd 4.536939 6.967616 6.211339 7.208250 7.645372 30 Cd 4.537948 6.918140 6.210157 8.119893 7.648499 31 Cd 4.635062 5.954258 6.165661 7.687434 6.047982 32 Cd 6.936347 8.196185 5.497540 7.821821 4.578187 33 Cd 6.894447 8.048002 5.496961 9.530907 4.566096 34 Te 6.150161 6.554526 7.582250 5.611288 6.351151 35 Te 6.122849 6.376440 7.593899 8.083393 6.363375 36 Cd 6.623115 9.313418 5.564006 10.047605 7.958868 37 Te 5.741962 8.064315 7.612128 8.737372 9.367822 6 7 8 9 10 6 C 0.000000 7 Cd 9.810094 0.000000 8 C 1.515962 10.467000 0.000000 9 Cd 10.668594 4.655793 11.831027 0.000000 10 O 2.396847 11.341742 1.388535 12.706897 0.000000 11 Te 4.449458 6.698873 5.671615 6.716196 6.252670 12 O 2.466767 10.477842 1.239584 12.158503 2.300505 13 Te 5.866301 5.196202 6.389055 7.160902 7.609163 14 Te 7.365269 7.165322 8.662129 5.201459 9.739799 15 H 2.183967 9.293070 2.761632 10.193358 4.097841 16 Te 8.371287 5.791460 8.973012 7.432274 9.156555 17 H 2.186076 7.893560 2.833072 9.185692 4.032653 18 Te 9.301661 7.425518 10.471213 5.807849 10.738680 19 H 1.095713 9.500998 2.138224 10.317087 2.541889 20 Cd 6.843863 7.737614 8.180744 6.163924 8.548696 21 H 1.098844 10.665866 2.125860 11.155898 2.716502 22 Cd 5.457808 6.129352 6.078893 7.719687 6.378954 23 H 3.267589 11.874389 1.968344 13.494552 0.985033 24 Te 10.902615 2.883789 11.473004 5.755976 12.561080 25 Te 9.254908 2.888106 9.519162 7.357029 10.251629 26 Te 11.057011 7.347156 12.420334 2.885471 13.182830 27 Te 11.796077 5.749017 12.907129 2.883681 13.982820 28 Cd 6.441012 4.244573 6.695817 7.564143 7.570844 29 Cd 8.638998 4.239302 9.249482 6.077132 10.474397 30 Cd 9.497547 6.077070 10.600647 4.234653 11.775638 31 Cd 8.539538 7.566776 9.971391 4.259269 10.782001 32 Cd 8.214372 4.562731 8.494593 7.907776 8.897987 33 Cd 10.025387 7.897639 11.392028 4.570444 11.890127 34 Te 5.786759 6.375109 5.742643 9.357779 6.118276 35 Te 8.437750 9.361791 9.920525 6.387610 10.395981 36 Cd 11.442929 4.565948 12.286450 4.570111 13.453588 37 Te 10.249554 6.350928 11.038056 6.351309 12.338636 11 12 13 14 15 11 Te 0.000000 12 O 6.391781 0.000000 13 Te 5.081063 6.107651 0.000000 14 Te 5.122900 8.945800 5.215543 0.000000 15 H 5.052717 2.726216 4.588460 6.384742 0.000000 16 Te 5.067204 9.522240 7.584708 9.060729 9.217976 17 H 3.818959 2.980904 3.699089 6.204605 1.767079 18 Te 5.032758 11.286170 9.007395 7.577277 10.069560 19 H 3.797893 3.220524 6.084433 7.437145 3.097646 20 Cd 2.870953 9.052483 7.478323 5.624209 7.576252 21 H 4.965223 3.078871 6.659549 7.514577 2.561742 22 Cd 2.872286 6.654834 5.625356 7.518692 6.357710 23 H 7.119534 2.401699 8.098647 10.574462 4.696147 24 Te 8.501336 11.225006 5.266612 7.449017 9.825571 25 Te 7.056733 9.389849 5.242926 8.880872 8.956627 26 Te 7.066229 12.958900 8.858708 5.237036 10.808052 27 Te 8.522436 13.026318 7.453935 5.272972 10.806046 28 Cd 5.109313 6.529652 2.872945 7.228250 6.026293 29 Cd 6.995112 8.944097 2.873032 5.425279 7.243719 30 Cd 7.017073 10.653335 5.438819 2.870247 8.245770 31 Cd 5.135229 10.536124 7.209919 2.871792 8.227859 32 Cd 5.825816 8.673036 6.165669 9.216071 8.605358 33 Cd 5.825043 12.144608 9.178976 6.162319 10.347061 34 Te 5.081658 5.837413 5.224852 8.946719 6.330419 35 Te 5.118374 10.770669 8.926813 5.233770 8.814990 36 Cd 8.782388 12.152742 6.103866 6.100200 10.200437 37 Te 8.623891 10.761638 5.132939 5.120174 8.599525 16 17 18 19 20 16 Te 0.000000 17 H 7.514735 0.000000 18 Te 4.629523 8.807122 0.000000 19 H 7.505892 2.532442 8.453023 0.000000 20 Cd 5.554419 6.600510 2.940208 6.104602 0.000000 21 H 9.175196 3.093535 9.679136 1.754885 7.053993 22 Cd 2.930619 4.669111 5.480797 4.641158 4.715122 23 H 9.715038 4.674264 11.577328 3.482181 9.471493 24 Te 8.575160 8.779245 9.911890 10.868332 9.790122 25 Te 5.342585 7.390789 8.603043 8.937512 8.756329 26 Te 8.603140 10.039332 5.344587 10.654142 5.493438 27 Te 9.916774 10.121426 8.590035 11.695268 8.420994 28 Cd 5.548116 4.490612 8.329182 6.277348 7.497090 29 Cd 8.716183 6.515534 9.722790 8.812482 8.728505 30 Cd 9.747593 7.868441 8.708399 9.591240 7.557994 31 Cd 8.365330 7.731902 5.541053 8.265832 4.071338 32 Cd 2.884923 6.851631 7.046028 7.609245 7.357986 33 Cd 7.050919 9.419184 2.883238 9.394551 3.428008 34 Te 4.603318 4.638548 8.207262 5.310255 7.455599 35 Te 8.256959 8.306934 4.594775 7.930650 2.862625 36 Cd 9.860398 9.460651 9.863174 11.467537 9.540795 37 Te 11.001066 8.334630 10.987825 10.542801 9.848153 21 22 23 24 25 21 H 0.000000 22 Cd 6.307234 0.000000 23 H 3.596393 6.999654 0.000000 24 Te 11.713923 8.393161 13.028271 0.000000 25 Te 10.270259 5.480951 10.585685 4.500253 0.000000 26 Te 11.292714 8.726025 14.077599 8.520065 9.819994 27 Te 12.232874 9.782019 14.728835 5.321405 8.518464 28 Cd 7.460142 4.074417 7.944919 5.400326 2.953986 29 Cd 9.349981 7.554847 10.971019 2.950027 5.345599 30 Cd 9.847777 8.743549 12.512663 5.512970 8.286463 31 Cd 8.637963 7.501887 11.703846 8.606817 9.564398 32 Cd 9.213077 3.415768 9.271883 6.953184 2.857604 33 Cd 10.229430 7.316649 12.806816 9.796460 9.793550 34 Te 6.855268 2.864574 6.384403 8.134333 4.524916 35 Te 8.352783 7.468018 11.369909 10.952015 10.935363 36 Cd 12.049539 9.527154 14.057132 2.870473 6.945278 37 Te 10.726110 9.855333 12.908700 4.546778 8.080204 26 27 28 29 30 26 Te 0.000000 27 Te 4.515760 0.000000 28 Cd 9.548634 8.603245 0.000000 29 Cd 8.274784 5.513131 4.479380 0.000000 30 Cd 5.338633 2.949516 7.378574 4.076476 0.000000 31 Cd 2.957482 5.423979 8.410473 7.367541 4.482168 32 Cd 9.793223 9.799607 3.500766 7.225413 9.421578 33 Cd 2.858769 6.968835 9.337131 9.402623 7.219688 34 Te 10.913963 10.948872 2.906675 7.330641 9.742482 35 Te 4.521855 8.153826 9.652951 9.732345 7.334627 36 Cd 6.952711 2.870558 7.205891 3.475818 3.474858 37 Te 8.078573 4.549398 7.276633 2.891728 2.893334 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.360126 0.000000 33 Cd 3.499158 8.934971 0.000000 34 Te 9.648646 3.000755 9.932366 0.000000 35 Te 2.905148 9.963713 2.995432 10.070017 0.000000 36 Cd 7.216271 8.909144 8.913646 9.926897 9.935823 37 Te 7.275070 9.905039 9.897910 10.034537 10.033274 36 37 36 Cd 0.000000 37 Te 2.975027 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.160432 -0.203980 2.951735 2 16 0 1.662738 0.881993 4.957557 3 52 0 -0.671441 0.089052 -3.444800 4 6 0 3.114617 -0.306756 5.263930 5 48 0 1.518701 1.844096 -2.736908 6 6 0 4.391493 0.474522 5.600450 7 48 0 -0.049577 -2.598134 -2.589399 8 6 0 5.525347 -0.447122 6.004288 9 48 0 -3.051359 0.916558 -2.030242 10 8 0 6.734107 0.234851 6.047205 11 52 0 2.343481 1.786161 1.874470 12 8 0 5.438664 -1.651219 6.285720 13 52 0 0.835777 -3.023848 2.513093 14 52 0 -2.539624 0.901459 3.145960 15 1 0 2.811252 -0.948790 6.097169 16 52 0 4.342331 1.174007 -2.741417 17 1 0 3.253229 -0.942885 4.386266 18 52 0 1.375282 4.674982 -2.131271 19 1 0 4.719054 1.089110 4.754534 20 48 0 1.321518 4.233476 0.775102 21 1 0 4.212669 1.169195 6.432861 22 48 0 4.351162 0.675600 0.146496 23 1 0 7.464898 -0.362550 6.328894 24 52 0 -1.822149 -4.697751 -1.714279 25 52 0 2.546885 -3.844444 -2.374340 26 52 0 -3.769253 3.579818 -1.183122 27 52 0 -5.257397 -0.682583 -1.085913 28 48 0 2.851933 -3.099310 0.467798 29 48 0 -1.479150 -4.025559 1.137592 30 48 0 -4.112553 -0.951302 1.619039 31 48 0 -2.563373 3.252875 1.497486 32 48 0 4.412081 -1.680042 -2.326298 33 48 0 -1.332542 5.074224 -1.224985 34 52 0 5.510988 -1.925416 0.455199 35 52 0 -0.975366 5.678192 1.687104 36 48 0 -4.220209 -3.352091 -0.890794 37 52 0 -4.215184 -3.810719 2.048665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109654 0.0105974 0.0082020 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3387.4409116021 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13240 LenP2D= 33056. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44876389 A.U. after 12 cycles Convg = 0.9350D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13240 LenP2D= 33056. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000380943 0.000247540 0.000039650 2 16 -0.000159237 -0.000178320 0.000047244 3 52 -0.000007937 0.000077009 0.000042037 4 6 0.000052401 0.000270081 -0.000089122 5 48 0.000162729 -0.000087467 0.000071310 6 6 -0.000013214 -0.000146675 -0.000058051 7 48 -0.000067749 0.000056589 0.000068167 8 6 -0.000035278 -0.000004759 -0.000065778 9 48 -0.000000736 -0.000009459 -0.000024228 10 8 -0.000040381 0.000050726 -0.000000294 11 52 -0.000227447 -0.000012177 -0.000096927 12 8 0.000048600 0.000028172 0.000044117 13 52 -0.000039713 0.000034788 -0.000094744 14 52 0.000040129 -0.000128465 -0.000062392 15 1 0.000021438 -0.000085601 0.000020400 16 52 -0.000061436 -0.000008607 -0.000040595 17 1 -0.000011721 -0.000060485 -0.000049197 18 52 -0.000065387 0.000077676 -0.000000375 19 1 -0.000030372 -0.000004263 0.000018604 20 48 0.000011631 0.000061739 -0.000040449 21 1 0.000021838 0.000067546 0.000080121 22 48 0.000044714 -0.000079795 0.000007864 23 1 -0.000002083 -0.000048101 0.000024918 24 52 0.000056310 0.000038043 -0.000043164 25 52 -0.000045692 0.000007108 -0.000037305 26 52 -0.000094576 -0.000045211 -0.000011792 27 52 0.000004558 -0.000084868 -0.000008785 28 48 -0.000020232 0.000032139 0.000111659 29 48 -0.000003374 0.000063226 0.000063559 30 48 0.000062047 -0.000093435 0.000019298 31 48 -0.000072526 -0.000033965 0.000176577 32 48 0.000041007 -0.000043908 0.000096387 33 48 0.000062006 0.000023380 0.000063029 34 52 0.000017551 0.000062331 -0.000105526 35 52 0.000025779 -0.000053820 -0.000117664 36 48 0.000004948 -0.000002224 0.000056286 37 52 -0.000059538 0.000013513 -0.000104842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380943 RMS 0.000083766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000191121 RMS 0.000043137 Search for a local minimum. Step number 44 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 42 43 44 DE= -4.21D-05 DEPred=-4.55D-06 R= 9.24D+00 SS= 1.41D+00 RLast= 1.39D-01 DXNew= 4.8468D+00 4.1747D-01 Trust test= 9.24D+00 RLast= 1.39D-01 DXMaxT set to 2.88D+00 ITU= 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00141 0.00177 0.00246 0.00405 0.00603 Eigenvalues --- 0.00692 0.00855 0.00926 0.01107 0.01232 Eigenvalues --- 0.01393 0.01418 0.01743 0.01811 0.01910 Eigenvalues --- 0.01935 0.01989 0.02201 0.02499 0.02642 Eigenvalues --- 0.02896 0.03580 0.03668 0.03941 0.04114 Eigenvalues --- 0.04350 0.04586 0.04726 0.04855 0.05077 Eigenvalues --- 0.05121 0.05290 0.05411 0.05727 0.05964 Eigenvalues --- 0.06159 0.06231 0.06331 0.06384 0.06553 Eigenvalues --- 0.06646 0.06662 0.06917 0.06980 0.07008 Eigenvalues --- 0.07157 0.07254 0.07380 0.07439 0.07527 Eigenvalues --- 0.07594 0.07637 0.07704 0.07731 0.07788 Eigenvalues --- 0.07885 0.08120 0.08263 0.08321 0.08393 Eigenvalues --- 0.08442 0.08720 0.08873 0.08921 0.09100 Eigenvalues --- 0.09367 0.09413 0.09604 0.09891 0.10188 Eigenvalues --- 0.10261 0.10782 0.11265 0.11614 0.11963 Eigenvalues --- 0.12007 0.12119 0.12975 0.13278 0.13399 Eigenvalues --- 0.14047 0.14501 0.15231 0.15510 0.16018 Eigenvalues --- 0.16715 0.17053 0.18113 0.19003 0.20099 Eigenvalues --- 0.21939 0.22496 0.22678 0.24411 0.25665 Eigenvalues --- 0.26410 0.28708 0.30065 0.36340 0.37233 Eigenvalues --- 0.37280 0.37572 0.47484 0.54575 0.82897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-2.99136694D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.98822 -1.10677 -0.11806 0.39269 -0.15608 Iteration 1 RMS(Cart)= 0.00781104 RMS(Int)= 0.00008768 Iteration 2 RMS(Cart)= 0.00009538 RMS(Int)= 0.00008403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008403 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.16126 -0.00001 0.00551 0.00043 0.00594 5.16721 R2 12.20206 0.00005 -0.02750 -0.00100 -0.02861 12.17345 R3 5.94194 -0.00019 -0.01305 -0.00249 -0.01546 5.92648 R4 5.54181 0.00007 -0.00009 0.00057 0.00056 5.54237 R5 5.52564 0.00013 0.00418 0.00113 0.00536 5.53100 R6 3.59294 0.00010 -0.00013 -0.00007 -0.00020 3.59273 R7 5.46978 0.00005 0.00120 -0.00012 0.00093 5.47071 R8 5.45715 0.00004 0.00021 -0.00006 -0.00006 5.45710 R9 5.46054 0.00009 0.00029 0.00032 0.00042 5.46096 R10 2.89939 -0.00007 0.00068 -0.00076 -0.00008 2.89931 R11 2.06882 -0.00004 0.00016 -0.00009 0.00007 2.06889 R12 2.06505 -0.00008 0.00018 -0.00026 -0.00008 2.06497 R13 5.48409 -0.00002 -0.00061 -0.00084 -0.00148 5.48261 R14 5.47736 -0.00008 -0.00116 -0.00149 -0.00268 5.47468 R15 2.86475 0.00002 -0.00016 0.00031 0.00015 2.86491 R16 2.07060 -0.00002 -0.00033 0.00013 -0.00019 2.07041 R17 2.07651 -0.00011 0.00041 -0.00044 -0.00002 2.07649 R18 5.44957 -0.00004 0.00034 -0.00045 -0.00016 5.44941 R19 5.45773 0.00000 0.00005 0.00005 0.00001 5.45774 R20 2.62395 -0.00005 -0.00028 0.00005 -0.00023 2.62372 R21 2.34247 -0.00002 0.00003 -0.00002 0.00002 2.34249 R22 5.45275 0.00004 0.00016 0.00020 0.00029 5.45304 R23 5.44937 -0.00001 -0.00016 0.00000 -0.00022 5.44914 R24 1.86144 -0.00005 0.00016 -0.00016 0.00000 1.86145 R25 5.42531 0.00000 -0.00017 0.00068 0.00059 5.42590 R26 5.42783 0.00000 0.00060 0.00068 0.00133 5.42916 R27 5.42908 0.00003 -0.00023 0.00058 0.00038 5.42946 R28 5.42924 0.00002 0.00033 0.00041 0.00080 5.43005 R29 5.42398 -0.00003 -0.00024 -0.00067 -0.00086 5.42312 R30 5.42690 -0.00002 -0.00032 -0.00018 -0.00047 5.42643 R31 5.53807 0.00004 0.00169 0.00053 0.00223 5.54030 R32 5.45172 -0.00002 -0.00148 -0.00025 -0.00166 5.45005 R33 5.55619 0.00007 0.00177 0.00107 0.00290 5.55909 R34 5.44853 0.00001 -0.00045 0.00002 -0.00037 5.44816 R35 5.40958 0.00005 -0.00055 0.00060 0.00007 5.40965 R36 5.41326 0.00007 -0.00003 0.00047 0.00046 5.41371 R37 5.57474 0.00001 -0.00007 0.00022 0.00020 5.57494 R38 5.42441 0.00006 -0.00036 0.00084 0.00055 5.42496 R39 5.58222 0.00001 -0.00057 -0.00004 -0.00060 5.58162 R40 5.40009 0.00002 -0.00045 0.00038 0.00000 5.40008 R41 5.58883 -0.00002 -0.00266 0.00007 -0.00257 5.58626 R42 5.40229 0.00005 0.00022 0.00077 0.00106 5.40335 R43 5.57378 0.00002 -0.00052 0.00039 -0.00010 5.57368 R44 5.42457 0.00005 -0.00057 0.00082 0.00032 5.42489 R45 5.49282 0.00006 -0.00066 0.00031 -0.00037 5.49245 R46 5.46457 0.00004 -0.00022 0.00031 0.00011 5.46468 R47 5.46761 0.00007 0.00073 0.00084 0.00158 5.46919 R48 5.48993 0.00006 0.00119 0.00061 0.00179 5.49173 A1 2.46601 0.00012 0.00571 0.00243 0.00810 2.47411 A2 1.17890 0.00008 0.00159 0.00085 0.00248 1.18138 A3 1.94497 0.00001 -0.00129 0.00025 -0.00117 1.94381 A4 1.88474 -0.00010 -0.01119 -0.00299 -0.01411 1.87064 A5 1.28839 0.00004 0.00442 0.00169 0.00610 1.29448 A6 1.49586 0.00000 0.00451 0.00076 0.00527 1.50113 A7 1.50042 -0.00001 0.00443 0.00033 0.00475 1.50517 A8 1.97955 0.00002 0.00178 0.00082 0.00251 1.98207 A9 2.00929 -0.00004 0.00092 -0.00008 0.00074 2.01003 A10 2.19704 0.00003 0.00377 0.00053 0.00418 2.20121 A11 1.86478 0.00015 0.00230 -0.00015 0.00215 1.86693 A12 1.25325 -0.00002 0.00371 0.00002 0.00377 1.25702 A13 1.19887 0.00001 0.00247 -0.00028 0.00220 1.20107 A14 1.19626 0.00001 0.00236 -0.00032 0.00203 1.19829 A15 1.90587 0.00003 0.00374 0.00026 0.00429 1.91016 A16 1.90692 -0.00004 0.00219 -0.00045 0.00199 1.90891 A17 1.87427 0.00002 0.00212 -0.00040 0.00197 1.87624 A18 1.93101 -0.00001 0.00070 -0.00023 0.00047 1.93148 A19 1.85221 -0.00004 -0.00012 -0.00058 -0.00070 1.85151 A20 1.90858 0.00000 -0.00019 0.00010 -0.00010 1.90849 A21 1.94154 0.00002 -0.00055 0.00046 -0.00010 1.94144 A22 1.94660 0.00002 0.00028 -0.00006 0.00022 1.94682 A23 1.88078 0.00001 -0.00016 0.00030 0.00015 1.88093 A24 2.20909 -0.00002 -0.00076 0.00015 -0.00078 2.20831 A25 2.22164 0.00004 0.00066 0.00062 0.00111 2.22275 A26 1.84833 -0.00002 0.00115 -0.00060 0.00067 1.84900 A27 1.95121 -0.00005 -0.00019 -0.00015 -0.00033 1.95088 A28 1.94451 0.00000 0.00032 -0.00049 -0.00016 1.94435 A29 1.93118 0.00001 -0.00055 0.00002 -0.00053 1.93065 A30 1.89977 0.00002 0.00054 -0.00024 0.00030 1.90006 A31 1.87996 0.00004 -0.00077 0.00106 0.00029 1.88025 A32 1.85343 -0.00001 0.00067 -0.00016 0.00051 1.85394 A33 2.25883 -0.00001 0.00016 0.00028 0.00032 2.25916 A34 2.23598 -0.00001 -0.00039 -0.00012 -0.00065 2.23534 A35 1.78832 0.00002 0.00023 -0.00015 0.00024 1.78856 A36 1.93986 0.00000 0.00011 0.00010 0.00021 1.94007 A37 2.21271 0.00002 -0.00028 0.00020 -0.00007 2.21264 A38 2.13051 -0.00002 0.00017 -0.00029 -0.00013 2.13038 A39 2.23059 0.00005 -0.00001 0.00039 0.00025 2.23083 A40 2.25438 0.00001 -0.00037 0.00035 -0.00013 2.25425 A41 1.79812 -0.00006 0.00039 -0.00072 -0.00017 1.79795 A42 1.93565 0.00000 -0.00014 0.00023 0.00009 1.93574 A43 2.00820 0.00001 -0.00226 -0.00080 -0.00308 2.00512 A44 2.03385 -0.00001 -0.00167 -0.00111 -0.00281 2.03104 A45 1.92627 -0.00002 -0.00193 -0.00078 -0.00272 1.92355 A46 1.86853 0.00000 -0.00197 -0.00048 -0.00241 1.86612 A47 1.79396 -0.00001 -0.00406 -0.00048 -0.00449 1.78947 A48 1.78795 -0.00002 -0.00067 -0.00038 -0.00107 1.78689 A49 1.79945 -0.00001 -0.00390 -0.00038 -0.00423 1.79522 A50 1.85361 0.00006 -0.00048 0.00056 0.00011 1.85371 A51 1.79121 -0.00005 -0.00324 -0.00029 -0.00352 1.78770 A52 1.61148 0.00004 0.00138 0.00100 0.00230 1.61378 A53 1.82526 -0.00002 0.00082 -0.00019 0.00064 1.82590 A54 1.25548 0.00003 0.00103 -0.00013 0.00091 1.25639 A55 1.63162 0.00004 0.00082 0.00096 0.00168 1.63330 A56 1.82078 -0.00001 0.00123 0.00001 0.00123 1.82201 A57 1.25866 0.00004 0.00039 0.00006 0.00047 1.25913 A58 2.09441 0.00000 0.00257 0.00048 0.00310 2.09751 A59 2.20661 0.00000 0.00134 0.00053 0.00182 2.20843 A60 1.82741 0.00000 -0.00121 -0.00039 -0.00162 1.82579 A61 2.12348 0.00000 0.00238 0.00055 0.00296 2.12644 A62 2.17639 -0.00001 0.00046 0.00040 0.00082 2.17721 A63 1.83572 0.00002 -0.00144 -0.00049 -0.00192 1.83380 A64 1.62682 -0.00001 0.00065 0.00018 0.00070 1.62752 A65 1.83304 -0.00002 0.00034 -0.00030 0.00003 1.83307 A66 1.27968 0.00002 0.00075 -0.00042 0.00035 1.28003 A67 1.62646 0.00002 0.00233 0.00020 0.00239 1.62885 A68 1.83507 -0.00004 -0.00038 -0.00054 -0.00093 1.83413 A69 1.29259 -0.00001 0.00085 -0.00059 0.00027 1.29285 A70 1.63346 0.00000 0.00058 -0.00018 0.00027 1.63372 A71 1.84017 -0.00005 0.00043 -0.00067 -0.00025 1.83991 A72 1.29067 -0.00003 0.00101 -0.00059 0.00044 1.29111 A73 1.62473 -0.00003 0.00009 -0.00023 -0.00028 1.62445 A74 1.83543 -0.00006 0.00069 -0.00056 0.00011 1.83554 A75 1.27938 0.00003 0.00115 -0.00058 0.00061 1.27999 A76 2.23841 0.00000 -0.00011 0.00016 0.00011 2.23852 A77 2.25812 -0.00007 -0.00031 -0.00037 -0.00073 2.25739 A78 1.76417 0.00007 0.00017 0.00016 0.00032 1.76449 A79 2.26005 0.00003 0.00144 0.00017 0.00165 2.26170 A80 2.19644 -0.00010 -0.00137 -0.00054 -0.00197 2.19447 A81 1.78390 0.00006 0.00003 0.00023 0.00027 1.78417 A82 2.26760 0.00004 0.00249 -0.00001 0.00253 2.27013 A83 2.18754 -0.00009 -0.00235 -0.00033 -0.00271 2.18483 A84 1.78487 0.00004 -0.00028 0.00026 -0.00003 1.78484 A85 2.23213 0.00001 0.00291 0.00013 0.00309 2.23522 A86 2.26734 -0.00012 -0.00363 -0.00084 -0.00450 2.26284 A87 1.76170 0.00010 0.00017 0.00055 0.00072 1.76242 A88 2.39075 0.00008 0.00215 0.00060 0.00286 2.39361 A89 2.39311 0.00004 0.00016 0.00022 0.00048 2.39359 A90 1.56757 0.00000 -0.00045 -0.00003 -0.00045 1.56712 A91 1.56727 0.00000 -0.00025 -0.00023 -0.00044 1.56682 A92 2.37217 0.00007 0.00033 0.00010 0.00054 2.37272 A93 1.56388 0.00007 0.00239 0.00063 0.00307 1.56695 D1 -1.67165 -0.00007 -0.00370 -0.00353 -0.00732 -1.67897 D2 -1.60635 0.00000 0.00491 -0.00063 0.00427 -1.60207 D3 0.26889 0.00004 0.00773 0.00044 0.00814 0.27703 D4 2.74972 0.00000 0.00001 -0.00166 -0.00152 2.74820 D5 0.05322 0.00005 0.00782 0.00272 0.01060 0.06382 D6 2.14733 0.00009 0.00888 0.00320 0.01215 2.15948 D7 -2.04378 0.00010 0.00867 0.00310 0.01180 -2.03198 D8 -0.00962 -0.00002 -0.00043 -0.00007 -0.00050 -0.01012 D9 2.08449 0.00002 0.00064 0.00041 0.00106 2.08554 D10 -2.10662 0.00003 0.00043 0.00031 0.00070 -2.10591 D11 -2.03247 -0.00003 0.00032 -0.00028 0.00003 -2.03244 D12 0.06164 0.00000 0.00139 0.00019 0.00159 0.06322 D13 2.15372 0.00001 0.00118 0.00010 0.00123 2.15495 D14 2.04327 -0.00007 -0.00214 -0.00066 -0.00280 2.04048 D15 -2.14580 -0.00003 -0.00108 -0.00019 -0.00125 -2.14705 D16 -0.05372 -0.00002 -0.00129 -0.00029 -0.00160 -0.05532 D17 -1.93712 0.00003 0.00172 0.00014 0.00178 -1.93534 D18 2.05060 0.00006 0.00892 0.00339 0.01221 2.06281 D19 1.16197 -0.00001 -0.00358 -0.00160 -0.00517 1.15680 D20 -1.13350 0.00002 0.00362 0.00165 0.00527 -1.12822 D21 2.52054 0.00000 0.00321 -0.00018 0.00304 2.52357 D22 0.22507 0.00003 0.01041 0.00308 0.01347 0.23854 D23 -0.19015 -0.00004 -0.01086 -0.00294 -0.01376 -0.20391 D24 -2.48561 -0.00001 -0.00366 0.00032 -0.00332 -2.48894 D25 -1.61581 -0.00014 -0.01051 -0.00383 -0.01431 -1.63013 D26 2.79111 -0.00012 -0.00750 -0.00305 -0.01059 2.78052 D27 0.90123 0.00000 -0.00193 -0.00049 -0.00242 0.89881 D28 -0.97503 0.00002 0.00107 0.00029 0.00130 -0.97374 D29 -0.32577 -0.00004 -0.00865 -0.00255 -0.01120 -0.33697 D30 -2.20203 -0.00002 -0.00564 -0.00178 -0.00748 -2.20951 D31 2.33021 -0.00002 0.00621 0.00039 0.00670 2.33691 D32 0.45395 0.00000 0.00922 0.00117 0.01042 0.46437 D33 -2.81970 0.00009 0.00316 0.00197 0.00514 -2.81457 D34 1.58653 0.00012 0.00832 0.00224 0.01054 1.59707 D35 0.96607 -0.00001 -0.00158 0.00009 -0.00143 0.96465 D36 -0.91088 0.00002 0.00358 0.00037 0.00397 -0.90690 D37 2.18824 0.00004 0.00553 0.00220 0.00777 2.19601 D38 0.31129 0.00007 0.01069 0.00247 0.01318 0.32447 D39 -0.46060 0.00000 -0.00978 -0.00101 -0.01082 -0.47142 D40 -2.33755 0.00004 -0.00463 -0.00073 -0.00542 -2.34297 D41 2.50302 0.00000 -0.01889 0.00349 -0.01540 2.48762 D42 -1.67199 0.00000 -0.01924 0.00356 -0.01567 -1.68767 D43 0.35228 -0.00001 -0.01958 0.00366 -0.01592 0.33636 D44 1.63868 -0.00003 -0.00612 -0.00123 -0.00738 1.63130 D45 -1.61431 0.00002 0.00593 0.00096 0.00701 -1.60731 D46 0.61415 -0.00002 -0.00925 -0.00076 -0.00979 0.60436 D47 -2.63884 0.00003 0.00280 0.00144 0.00459 -2.63425 D48 2.65939 -0.00001 -0.00213 -0.00134 -0.00380 2.65559 D49 -0.59360 0.00005 0.00991 0.00085 0.01059 -0.58301 D50 1.53786 -0.00001 -0.00426 0.00020 -0.00419 1.53368 D51 -1.59143 0.00002 0.00400 -0.00019 0.00386 -1.58757 D52 2.59575 -0.00004 -0.00042 -0.00011 -0.00091 2.59484 D53 -0.53355 -0.00001 0.00784 -0.00050 0.00714 -0.52641 D54 0.52997 -0.00001 -0.00746 0.00051 -0.00676 0.52321 D55 -2.59933 0.00001 0.00079 0.00012 0.00129 -2.59804 D56 1.58080 0.00001 -0.00173 0.00096 -0.00085 1.57995 D57 -1.54314 0.00000 0.00334 -0.00049 0.00294 -1.54020 D58 0.52522 0.00000 -0.00656 0.00084 -0.00551 0.51971 D59 -2.59871 -0.00001 -0.00149 -0.00061 -0.00172 -2.60043 D60 2.59032 0.00002 0.00154 0.00068 0.00182 2.59214 D61 -0.53362 0.00001 0.00661 -0.00077 0.00561 -0.52800 D62 3.02793 0.00001 -0.00031 0.00500 0.00469 3.03262 D63 -1.12520 -0.00001 0.00049 0.00424 0.00472 -1.12048 D64 0.93252 -0.00001 0.00117 0.00374 0.00491 0.93743 D65 0.97373 0.00005 -0.00026 0.00558 0.00532 0.97905 D66 3.10378 0.00003 0.00054 0.00481 0.00535 3.10913 D67 -1.12168 0.00003 0.00122 0.00432 0.00554 -1.11614 D68 -1.12668 0.00001 0.00013 0.00492 0.00505 -1.12163 D69 1.00337 -0.00001 0.00093 0.00415 0.00508 1.00845 D70 3.06109 -0.00001 0.00161 0.00366 0.00527 3.06636 D71 -1.71577 0.00002 0.00688 0.00099 0.00789 -1.70788 D72 -0.46029 0.00006 0.00827 0.00113 0.00940 -0.45089 D73 1.51791 -0.00003 -0.00315 -0.00088 -0.00404 1.51387 D74 2.77339 0.00001 -0.00176 -0.00074 -0.00253 2.77086 D75 1.69711 0.00000 -0.00782 -0.00096 -0.00884 1.68827 D76 0.43308 -0.00006 -0.00842 -0.00125 -0.00972 0.42336 D77 -1.53745 0.00004 0.00216 0.00090 0.00309 -1.53436 D78 -2.80148 -0.00002 0.00157 0.00060 0.00221 -2.79927 D79 2.93405 -0.00001 -0.01298 0.01284 -0.00014 2.93391 D80 -0.22256 0.00003 -0.01316 0.01346 0.00030 -0.22226 D81 0.77851 0.00001 -0.01365 0.01373 0.00009 0.77860 D82 -2.37810 0.00005 -0.01382 0.01435 0.00052 -2.37757 D83 -1.22396 0.00000 -0.01430 0.01349 -0.00081 -1.22477 D84 1.90261 0.00003 -0.01447 0.01410 -0.00037 1.90224 D85 -1.65361 0.00000 0.00419 -0.00052 0.00372 -1.64989 D86 -0.36931 0.00002 0.00513 -0.00091 0.00427 -0.36505 D87 1.47807 -0.00002 -0.00253 -0.00021 -0.00277 1.47530 D88 2.76237 0.00000 -0.00159 -0.00059 -0.00223 2.76014 D89 1.61941 -0.00002 -0.00472 0.00047 -0.00426 1.61515 D90 0.32188 -0.00001 -0.00622 0.00102 -0.00518 0.31670 D91 -1.51245 0.00000 0.00191 0.00016 0.00211 -1.51035 D92 -2.80998 0.00001 0.00041 0.00071 0.00118 -2.80880 D93 3.12005 0.00002 -0.00160 0.00132 -0.00028 3.11976 D94 -0.00735 -0.00002 -0.00143 0.00073 -0.00070 -0.00805 D95 -1.61881 0.00001 0.00168 -0.00089 0.00082 -1.61799 D96 -0.32147 -0.00002 0.00290 -0.00154 0.00135 -0.32012 D97 1.50873 0.00003 -0.00242 0.00027 -0.00220 1.50654 D98 2.80607 0.00000 -0.00121 -0.00038 -0.00166 2.80440 D99 1.66020 0.00000 -0.00232 0.00062 -0.00173 1.65847 D100 0.37682 -0.00002 -0.00354 0.00127 -0.00229 0.37453 D101 -1.46707 -0.00001 0.00186 -0.00056 0.00134 -1.46574 D102 -2.75045 -0.00004 0.00064 0.00009 0.00078 -2.74967 D103 -1.87449 0.00005 0.00257 0.00159 0.00410 -1.87039 D104 0.60776 0.00005 0.00733 0.00265 0.00996 0.61772 D105 0.47113 0.00003 -0.00412 -0.00163 -0.00573 0.46539 D106 2.95337 0.00003 0.00063 -0.00057 0.00013 2.95350 D107 1.84837 -0.00004 -0.00423 -0.00148 -0.00566 1.84271 D108 -0.65180 -0.00004 -0.00651 -0.00223 -0.00872 -0.66052 D109 -0.48442 -0.00002 0.00286 0.00163 0.00447 -0.47995 D110 -2.98459 -0.00002 0.00059 0.00088 0.00141 -2.98317 D111 -1.81437 0.00001 0.00472 0.00094 0.00555 -1.80882 D112 1.05706 0.00001 0.00327 0.00063 0.00381 1.06088 D113 0.06612 -0.00001 -0.00063 0.00010 -0.00057 0.06555 D114 2.93756 -0.00001 -0.00208 -0.00021 -0.00231 2.93525 D115 1.83451 0.00000 -0.00235 -0.00094 -0.00323 1.83128 D116 -0.94025 0.00000 -0.00271 -0.00036 -0.00304 -0.94329 D117 -0.10254 0.00000 0.00128 -0.00014 0.00114 -0.10139 D118 -2.87730 0.00001 0.00092 0.00044 0.00134 -2.87596 D119 -1.82312 -0.00002 0.00371 0.00017 0.00384 -1.81928 D120 0.95010 -0.00002 0.00304 -0.00012 0.00288 0.95299 D121 0.10072 0.00003 0.00093 0.00055 0.00144 0.10217 D122 2.87394 0.00003 0.00026 0.00026 0.00049 2.87443 D123 1.81973 -0.00005 -0.00734 -0.00123 -0.00850 1.81123 D124 -1.05417 -0.00002 -0.00418 -0.00036 -0.00448 -1.05866 D125 -0.06311 -0.00004 -0.00175 -0.00089 -0.00260 -0.06571 D126 -2.93701 -0.00002 0.00141 -0.00002 0.00142 -2.93559 D127 -0.37391 0.00001 0.00036 -0.00092 -0.00052 -0.37443 D128 2.23283 0.00000 0.00258 -0.00008 0.00254 2.23537 D129 -2.19917 0.00004 -0.00001 -0.00040 -0.00041 -2.19958 D130 0.40757 0.00004 0.00221 0.00044 0.00266 0.41023 D131 0.22117 -0.00006 -0.00526 -0.00016 -0.00537 0.21580 D132 1.75131 0.00000 -0.00375 0.00096 -0.00283 1.74848 D133 0.38680 -0.00001 0.00185 0.00103 0.00286 0.38966 D134 -2.22010 -0.00001 -0.00256 -0.00007 -0.00266 -2.22276 D135 2.20076 -0.00003 0.00287 0.00074 0.00361 2.20437 D136 -0.40614 -0.00003 -0.00153 -0.00036 -0.00191 -0.40805 D137 -0.19726 0.00007 0.00376 0.00051 0.00422 -0.19305 D138 -1.75160 0.00001 0.00317 -0.00054 0.00268 -1.74892 D139 -0.91602 -0.00008 -0.00328 -0.00135 -0.00464 -0.92066 D140 1.64503 -0.00008 0.00194 -0.00020 0.00176 1.64678 D141 0.94127 0.00006 0.00088 0.00081 0.00172 0.94298 D142 -1.64447 0.00006 -0.00218 -0.00010 -0.00228 -1.64675 D143 -0.59188 0.00001 -0.00081 0.00003 -0.00072 -0.59260 D144 2.24769 -0.00003 -0.00082 -0.00058 -0.00134 2.24635 D145 -2.41975 0.00003 -0.00096 0.00039 -0.00054 -2.42029 D146 0.41982 0.00000 -0.00097 -0.00022 -0.00117 0.41865 D147 0.17354 -0.00002 -0.00074 0.00169 0.00102 0.17457 D148 1.72444 -0.00001 0.00007 0.00186 0.00186 1.72630 D149 0.65110 -0.00001 -0.00018 -0.00002 -0.00025 0.65085 D150 -2.27871 0.00001 0.00101 0.00029 0.00124 -2.27746 D151 2.48094 -0.00006 -0.00123 -0.00062 -0.00190 2.47905 D152 -0.44887 -0.00004 -0.00004 -0.00031 -0.00040 -0.44927 D153 -0.15834 0.00005 0.00459 -0.00078 0.00377 -0.15457 D154 -1.71178 0.00002 0.00174 -0.00098 0.00085 -1.71093 D155 -0.64849 0.00000 0.00200 0.00038 0.00243 -0.64606 D156 2.28496 -0.00004 -0.00107 -0.00046 -0.00150 2.28346 D157 -2.48170 0.00006 0.00170 0.00102 0.00277 -2.47893 D158 0.45175 0.00002 -0.00137 0.00018 -0.00116 0.45059 D159 0.14872 -0.00003 -0.00140 0.00072 -0.00063 0.14809 D160 1.70769 -0.00002 -0.00062 0.00056 -0.00014 1.70754 D161 0.58702 0.00002 -0.00057 0.00024 -0.00037 0.58666 D162 -2.24923 0.00004 0.00047 0.00057 0.00102 -2.24821 D163 2.41802 -0.00003 0.00012 -0.00026 -0.00018 2.41784 D164 -0.41824 -0.00001 0.00116 0.00006 0.00120 -0.41703 D165 -0.17739 0.00002 -0.00002 -0.00183 -0.00191 -0.17930 D166 -1.72521 0.00003 -0.00023 -0.00159 -0.00175 -1.72696 D167 -1.26971 -0.00001 0.00154 0.00067 0.00224 -1.26747 D168 1.65666 -0.00001 0.00038 0.00044 0.00088 1.65754 D169 1.19431 0.00007 0.00176 0.00024 0.00199 1.19630 D170 -1.66017 0.00008 0.00113 0.00066 0.00176 -1.65840 D171 -1.19559 -0.00007 -0.00160 -0.00008 -0.00168 -1.19728 D172 1.65949 -0.00007 -0.00149 -0.00031 -0.00178 1.65770 D173 1.25980 -0.00001 -0.00146 -0.00102 -0.00249 1.25731 D174 -1.66756 0.00001 0.00058 -0.00033 0.00020 -1.66736 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.031818 0.001800 NO RMS Displacement 0.007779 0.001200 NO Predicted change in Energy=-1.253140D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.467034 -0.310328 -1.786494 2 16 0 -4.682809 -0.626235 -4.386871 3 52 0 -3.106875 0.141864 4.190415 4 6 0 -4.593225 1.110878 -5.154297 5 48 0 -0.872146 -0.014664 2.356740 6 6 0 -3.406513 1.215148 -6.121129 7 48 0 -4.730642 2.437660 3.533208 8 6 0 -3.399018 2.537918 -6.861810 9 48 0 -4.761430 -2.208032 3.887969 10 8 0 -2.195205 2.733987 -7.525196 11 52 0 -2.346191 -0.322618 -2.095786 12 8 0 -4.321871 3.363801 -6.915185 13 52 0 -6.589072 2.359934 -1.325393 14 52 0 -6.642250 -2.848202 -0.923553 15 1 0 -5.544005 1.261487 -5.675773 16 52 0 0.564418 2.219939 1.190457 17 1 0 -4.528270 1.855792 -4.357454 18 52 0 0.524372 -2.399314 1.487127 19 1 0 -2.451878 1.097447 -5.596551 20 48 0 -1.032377 -2.627814 -0.998465 21 1 0 -3.446115 0.412321 -6.870349 22 48 0 -0.975536 2.073661 -1.300046 23 1 0 -2.201714 3.584967 -8.021265 24 52 0 -7.573866 2.816189 3.830751 25 52 0 -3.888241 4.936863 2.356119 26 52 0 -3.942476 -4.858039 3.091968 27 52 0 -7.608232 -2.489540 4.250458 28 48 0 -4.437071 4.022587 -0.398337 29 48 0 -8.144915 1.978897 1.060171 30 48 0 -8.172922 -2.091628 1.383035 31 48 0 -4.499489 -4.372828 0.229634 32 48 0 -1.338095 4.387463 1.189586 33 48 0 -1.394872 -4.521895 1.837984 34 52 0 -1.952447 4.732398 -1.728914 35 52 0 -2.030015 -5.310961 -0.981566 36 48 0 -8.666012 0.165517 3.980556 37 52 0 -10.196960 -0.023622 1.436254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.734367 0.000000 3 Te 6.441915 8.754620 0.000000 4 C 3.758386 1.901191 9.511670 0.000000 5 Cd 6.194094 7.769907 2.894974 8.457479 0.000000 6 C 5.036059 2.833244 10.371579 1.534250 8.933629 7 Cd 6.032656 8.492196 2.887771 8.789310 4.720801 8 C 6.176409 4.217263 11.312740 2.525505 9.893555 9 Cd 6.024839 8.425036 2.889816 9.633588 4.720387 10 O 7.273611 5.227653 12.033527 3.742479 10.342061 11 Te 3.136156 3.286493 6.349071 4.056915 4.700280 12 O 6.412028 4.737408 11.627185 2.872286 10.453862 13 Te 2.932896 4.682273 6.889823 4.494891 7.202781 14 Te 2.926877 4.557535 6.898698 6.145894 7.216880 15 H 4.195595 2.442626 10.224227 1.094807 9.379557 16 Te 7.186300 8.169497 5.176537 8.251497 2.901273 17 H 3.490442 2.487007 8.833117 1.092737 7.870593 18 Te 7.139846 8.047508 5.191465 9.089541 2.897075 19 H 5.058610 3.067810 9.855296 2.186581 8.184570 20 Cd 5.065365 5.367799 6.236917 6.627850 4.255776 21 H 5.518326 2.962377 11.069270 2.179146 9.588890 22 Cd 5.108189 5.528273 6.198355 5.373070 4.212348 23 H 8.044129 6.090885 12.720039 4.478833 11.064722 24 Te 6.765153 9.366846 5.218753 9.618908 7.422903 25 Te 6.869268 8.777660 5.192994 8.458222 5.797797 26 Te 6.841443 8.624922 5.186892 10.200604 5.781502 27 Te 6.765980 9.307709 5.214413 10.512026 7.421997 28 Cd 4.664971 6.130280 6.155166 5.578673 6.049672 29 Cd 4.529359 6.960111 6.209264 7.210240 7.651702 30 Cd 4.532192 6.900730 6.207632 8.112150 7.652660 31 Cd 4.637329 5.948334 6.165192 7.685475 6.056054 32 Cd 6.926358 8.211038 5.491691 7.847084 4.577999 33 Cd 6.888879 8.045839 5.496866 9.531505 4.566999 34 Te 6.146928 6.575299 7.579193 5.641131 6.355644 35 Te 6.121057 6.370249 7.592253 8.075998 6.366766 36 Cd 6.612016 9.300893 5.563147 10.046235 7.963265 37 Te 5.730664 8.042250 7.608028 8.724924 9.370140 6 7 8 9 10 6 C 0.000000 7 Cd 9.821104 0.000000 8 C 1.516043 10.480442 0.000000 9 Cd 10.664708 4.659320 11.829537 0.000000 10 O 2.396987 11.349209 1.388413 12.699189 0.000000 11 Te 4.437611 6.707483 5.657393 6.722610 6.232505 12 O 2.466803 10.497321 1.239592 12.163333 2.300323 13 Te 5.868415 5.202481 6.392185 7.168384 7.608123 14 Te 7.348171 7.173375 8.648222 5.205578 9.722075 15 H 2.183887 9.319349 2.763499 10.203683 4.099157 16 Te 8.380763 5.794269 8.980476 7.432910 9.156548 17 H 2.186164 7.914674 2.830601 9.195435 4.031006 18 Te 9.295254 7.429532 10.462982 5.808643 10.722352 19 H 1.095611 9.504811 2.138437 10.306131 2.542404 20 Cd 6.829829 7.737717 8.164839 6.161111 8.526388 21 H 1.098831 10.676423 2.126136 11.150682 2.717303 22 Cd 5.467133 6.131367 6.084572 7.718898 6.377783 23 H 3.267737 11.883503 1.968295 13.488545 0.985035 24 Te 10.907341 2.883702 11.482058 5.758114 12.565599 25 Te 9.270759 2.888112 9.537531 7.359249 10.264474 26 Te 11.047715 7.351403 12.412623 2.885626 13.168750 27 Te 11.787662 5.750850 12.902531 2.883562 13.973265 28 Cd 6.457098 4.249143 6.712547 7.569560 7.581463 29 Cd 8.637524 4.240711 9.251692 6.080690 10.472713 30 Cd 9.485035 6.081693 10.592465 4.233972 11.763343 31 Cd 8.529493 7.572964 9.962832 4.258916 10.768191 32 Cd 8.233377 4.561105 8.514294 7.905761 8.911568 33 Cd 10.015380 7.901681 11.381739 4.570570 11.872552 34 Te 5.811791 6.377627 5.766709 9.359986 6.135915 35 Te 8.420210 9.365773 9.902340 6.387579 10.371478 36 Cd 11.437137 4.566168 12.285211 4.570347 13.448075 37 Te 10.235173 6.351044 11.028661 6.350397 12.326398 11 12 13 14 15 11 Te 0.000000 12 O 6.381192 0.000000 13 Te 5.078546 6.115041 0.000000 14 Te 5.119456 8.937159 5.223886 0.000000 15 H 5.054870 2.729374 4.607011 6.378032 0.000000 16 Te 5.073030 9.533398 7.584294 9.060417 9.239945 17 H 3.823883 2.976354 3.700602 6.195817 1.767168 18 Te 5.038855 11.282660 9.008984 7.574520 10.076398 19 H 3.779300 3.220564 6.078900 7.413790 3.097488 20 Cd 2.871262 9.040343 7.474046 5.614700 7.573550 21 H 4.954434 3.078992 6.664676 7.497378 2.559148 22 Cd 2.872987 6.662748 5.620888 7.515194 6.377893 23 H 7.099394 2.401539 8.098414 10.558483 4.697957 24 Te 8.503208 11.240573 5.269138 7.453633 9.844360 25 Te 7.061128 9.413801 5.242956 8.885272 8.986726 26 Te 7.073257 12.957072 8.866605 5.239526 10.811419 27 Te 8.524051 13.028176 7.459638 5.275618 10.810240 28 Cd 5.112135 6.551075 2.873145 7.235082 6.058078 29 Cd 6.991583 8.952090 2.873456 5.430842 7.256193 30 Cd 7.013015 10.651420 5.446151 2.869791 8.245080 31 Cd 5.142807 10.532588 7.219040 2.871541 8.228630 32 Cd 5.830505 8.697018 6.165124 9.217064 8.636814 33 Cd 5.832108 12.139584 9.184021 6.161357 10.349848 34 Te 5.083583 5.863841 5.223955 8.950328 6.365863 35 Te 5.121036 10.756948 8.930052 5.228887 8.807995 36 Cd 8.780681 12.158033 6.105919 6.101508 10.207486 37 Te 8.613901 10.758153 5.130779 5.116923 8.595489 16 17 18 19 20 16 Te 0.000000 17 H 7.539720 0.000000 18 Te 4.628943 8.820104 0.000000 19 H 7.511425 2.534137 8.441794 0.000000 20 Cd 5.553544 6.603544 2.941742 6.085634 0.000000 21 H 9.183053 3.093430 9.670443 1.755126 7.039004 22 Cd 2.931802 4.692241 5.479559 4.646777 4.711481 23 H 9.714454 4.671875 11.560825 3.482754 9.449112 24 Te 8.576616 8.788897 9.913401 10.865673 9.785172 25 Te 5.344775 7.414492 8.604987 8.947022 8.754058 26 Te 8.603814 10.045524 5.345426 10.638612 5.493107 27 Te 9.916401 10.122461 8.589726 11.679814 8.414998 28 Cd 5.548756 4.514192 8.331368 6.286403 7.495327 29 Cd 8.713642 6.515054 9.721499 8.803383 8.720548 30 Cd 9.745142 7.862494 8.703357 9.571580 7.546285 31 Cd 8.368447 7.735496 5.542131 8.249912 4.071138 32 Cd 2.884045 6.881586 7.043980 7.623409 7.354940 33 Cd 7.050562 9.427434 2.883045 9.379050 3.429926 34 Te 4.601064 4.671075 8.206026 5.331126 7.453376 35 Te 8.256102 8.306638 4.593150 7.908460 2.862663 36 Cd 9.859318 9.460463 9.861983 11.454472 9.532352 37 Te 10.995510 8.320655 10.981506 10.521570 9.833578 21 22 23 24 25 21 H 0.000000 22 Cd 6.316019 0.000000 23 H 3.597058 6.997310 0.000000 24 Te 11.718808 8.391328 13.035387 0.000000 25 Te 10.285654 5.481726 10.600099 4.500625 0.000000 26 Te 11.281437 8.725880 14.064798 8.522123 9.822654 27 Te 12.223599 9.778730 14.721592 5.322415 8.519290 28 Cd 7.476828 4.073526 7.955964 5.401857 2.953666 29 Cd 9.350188 7.548482 10.971489 2.950130 5.343062 30 Cd 9.835182 8.737901 12.502796 5.516961 8.288852 31 Cd 8.626529 7.504358 11.691176 8.608240 9.569007 32 Cd 9.230821 3.418097 9.285990 6.951942 2.857602 33 Cd 10.217101 7.316040 12.789722 9.797886 9.795583 34 Te 6.879568 2.864814 6.400969 8.135237 4.525108 35 Te 8.333010 7.466324 11.345676 10.951861 10.936683 36 Cd 12.043687 9.522037 14.054305 2.870764 6.944900 37 Te 10.712778 9.844826 12.899246 4.547391 8.077902 26 27 28 29 30 26 Te 0.000000 27 Te 4.515491 0.000000 28 Cd 9.554704 8.606704 0.000000 29 Cd 8.278429 5.516601 4.477948 0.000000 30 Cd 5.335743 2.949462 7.383325 4.083405 0.000000 31 Cd 2.956120 5.420155 8.419099 7.370436 4.475300 32 Cd 9.791893 9.796771 3.501183 7.221546 9.419708 33 Cd 2.859328 6.968239 9.341535 9.403636 7.214925 34 Te 10.916850 10.949757 2.906480 7.328535 9.744017 35 Te 4.522867 8.151749 9.656562 9.731532 7.327397 36 Cd 6.952518 2.870727 7.206639 3.476858 3.476343 37 Te 8.076605 4.549946 7.274191 2.891784 2.894169 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.362618 0.000000 33 Cd 3.499666 8.933101 0.000000 34 Te 9.655489 3.002341 9.933559 0.000000 35 Te 2.906097 9.962533 2.995980 10.071425 0.000000 36 Cd 7.212899 8.905769 8.912459 9.926047 9.932317 37 Te 7.268611 9.899395 9.893059 10.030455 10.025009 36 37 36 Cd 0.000000 37 Te 2.975407 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.161458 -0.202132 2.938947 2 16 0 1.633686 0.897739 4.963692 3 52 0 -0.668828 0.079761 -3.443014 4 6 0 3.097606 -0.272231 5.284067 5 48 0 1.509436 1.854670 -2.746061 6 6 0 4.366159 0.525382 5.613475 7 48 0 -0.031437 -2.604892 -2.591196 8 6 0 5.510516 -0.381354 6.021719 9 48 0 -3.057155 0.894335 -2.034681 10 8 0 6.711963 0.313541 6.058305 11 52 0 2.331471 1.799923 1.881454 12 8 0 5.437179 -1.584516 6.310873 13 52 0 0.860524 -3.019144 2.517484 14 52 0 -2.545544 0.891488 3.145694 15 1 0 2.799590 -0.907972 6.124080 16 52 0 4.335893 1.200081 -2.740031 17 1 0 3.243402 -0.916479 4.413571 18 52 0 1.346095 4.681426 -2.133025 19 1 0 4.685497 1.137813 4.762995 20 48 0 1.290495 4.236041 0.774275 21 1 0 4.180313 1.223218 6.441675 22 48 0 4.343862 0.702719 0.149264 23 1 0 7.449433 -0.274102 6.343100 24 52 0 -1.790194 -4.713245 -1.709516 25 52 0 2.573578 -3.832249 -2.370552 26 52 0 -3.793438 3.553845 -1.191038 27 52 0 -5.251720 -0.718424 -1.087147 28 48 0 2.875735 -3.083434 0.470596 29 48 0 -1.448214 -4.035162 1.141190 30 48 0 -4.105335 -0.971506 1.618602 31 48 0 -2.590768 3.237778 1.490815 32 48 0 4.421333 -1.652861 -2.326343 33 48 0 -1.365638 5.063773 -1.231768 34 52 0 5.525420 -1.889044 0.455610 35 52 0 -1.014279 5.671705 1.680767 36 48 0 -4.195787 -3.380326 -0.886266 37 52 0 -4.184350 -3.831537 2.054708 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109613 0.0105974 0.0082051 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3387.1480579117 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13239 LenP2D= 33053. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44878263 A.U. after 13 cycles Convg = 0.6706D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13239 LenP2D= 33053. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000225802 0.000101859 -0.000090020 2 16 -0.000109084 -0.000105855 0.000027274 3 52 0.000018288 0.000030289 0.000120453 4 6 0.000044831 0.000234195 -0.000003841 5 48 -0.000007397 -0.000056836 0.000011832 6 6 -0.000128911 -0.000111359 -0.000137801 7 48 -0.000083100 0.000021777 -0.000032756 8 6 -0.000051880 -0.000026990 -0.000021231 9 48 0.000010444 0.000032140 -0.000055099 10 8 0.000027503 0.000022448 -0.000042844 11 52 -0.000077380 -0.000015333 -0.000095161 12 8 0.000016534 0.000021670 0.000043001 13 52 -0.000002805 -0.000060231 -0.000015620 14 52 0.000062568 0.000039502 0.000043162 15 1 0.000006939 -0.000062263 0.000035382 16 52 -0.000022249 -0.000025405 -0.000055478 17 1 -0.000028421 -0.000051748 -0.000033814 18 52 -0.000050898 0.000043396 -0.000033704 19 1 0.000038223 0.000004411 0.000009416 20 48 0.000009763 0.000038226 0.000029361 21 1 0.000091605 0.000071650 0.000070790 22 48 0.000018673 -0.000033738 0.000058048 23 1 -0.000003853 -0.000044296 0.000037363 24 52 0.000051509 0.000027434 -0.000030850 25 52 0.000008751 0.000029746 0.000013478 26 52 -0.000038246 -0.000061992 0.000041443 27 52 -0.000006078 -0.000083208 0.000000215 28 48 -0.000014092 0.000012219 0.000088502 29 48 -0.000004718 0.000016040 0.000053616 30 48 0.000015089 -0.000023593 -0.000001521 31 48 -0.000007159 -0.000016037 0.000063640 32 48 0.000010474 0.000007944 -0.000006851 33 48 0.000024911 0.000012389 -0.000011568 34 52 0.000008820 0.000024936 -0.000028122 35 52 -0.000000759 -0.000024814 -0.000024844 36 48 -0.000013143 -0.000001699 -0.000011936 37 52 -0.000040556 0.000013126 -0.000013915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234195 RMS 0.000056838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000121412 RMS 0.000027817 Search for a local minimum. Step number 45 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 DE= -1.87D-05 DEPred=-1.25D-05 R= 1.50D+00 SS= 1.41D+00 RLast= 8.29D-02 DXNew= 4.8468D+00 2.4861D-01 Trust test= 1.50D+00 RLast= 8.29D-02 DXMaxT set to 2.88D+00 ITU= 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00162 0.00168 0.00247 0.00352 0.00552 Eigenvalues --- 0.00644 0.00867 0.00923 0.01098 0.01244 Eigenvalues --- 0.01395 0.01418 0.01733 0.01782 0.01912 Eigenvalues --- 0.01934 0.01986 0.02294 0.02502 0.02657 Eigenvalues --- 0.02888 0.03496 0.03673 0.03898 0.04098 Eigenvalues --- 0.04349 0.04631 0.04727 0.04863 0.05106 Eigenvalues --- 0.05120 0.05301 0.05338 0.05740 0.05961 Eigenvalues --- 0.06136 0.06203 0.06346 0.06390 0.06551 Eigenvalues --- 0.06635 0.06660 0.06937 0.06984 0.07003 Eigenvalues --- 0.07161 0.07253 0.07378 0.07448 0.07525 Eigenvalues --- 0.07587 0.07638 0.07686 0.07727 0.07793 Eigenvalues --- 0.07885 0.08109 0.08269 0.08324 0.08399 Eigenvalues --- 0.08441 0.08710 0.08886 0.08931 0.09105 Eigenvalues --- 0.09364 0.09500 0.09609 0.09899 0.10184 Eigenvalues --- 0.10288 0.10837 0.11275 0.11640 0.11962 Eigenvalues --- 0.11987 0.12128 0.12978 0.13275 0.13402 Eigenvalues --- 0.14049 0.14535 0.15236 0.15480 0.15948 Eigenvalues --- 0.16716 0.17030 0.18119 0.18959 0.20111 Eigenvalues --- 0.21881 0.22498 0.22647 0.24410 0.25662 Eigenvalues --- 0.26412 0.28679 0.30076 0.36318 0.37239 Eigenvalues --- 0.37281 0.37575 0.47500 0.54574 0.82897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-1.08171267D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50615 -0.57907 -0.02599 0.09656 0.00235 Iteration 1 RMS(Cart)= 0.00729242 RMS(Int)= 0.00002116 Iteration 2 RMS(Cart)= 0.00003358 RMS(Int)= 0.00001261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001261 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.16721 -0.00001 0.00231 -0.00092 0.00140 5.16860 R2 12.17345 0.00005 -0.00497 0.00514 0.00015 12.17360 R3 5.92648 -0.00012 -0.00538 -0.00191 -0.00728 5.91920 R4 5.54237 -0.00001 0.00030 -0.00057 -0.00026 5.54211 R5 5.53100 0.00000 0.00192 0.00002 0.00195 5.53294 R6 3.59273 0.00008 0.00010 0.00020 0.00030 3.59303 R7 5.47071 0.00001 0.00117 -0.00075 0.00040 5.47110 R8 5.45710 0.00003 0.00076 -0.00018 0.00056 5.45766 R9 5.46096 0.00002 0.00106 -0.00039 0.00065 5.46162 R10 2.89931 0.00002 -0.00009 0.00019 0.00010 2.89942 R11 2.06889 -0.00003 0.00000 0.00000 0.00000 2.06889 R12 2.06497 -0.00006 -0.00010 -0.00006 -0.00016 2.06482 R13 5.48261 0.00001 -0.00045 -0.00019 -0.00065 5.48196 R14 5.47468 -0.00003 -0.00105 -0.00067 -0.00172 5.47296 R15 2.86491 -0.00003 0.00007 -0.00019 -0.00012 2.86479 R16 2.07041 0.00004 -0.00004 0.00024 0.00020 2.07060 R17 2.07649 -0.00010 -0.00010 -0.00018 -0.00028 2.07621 R18 5.44941 -0.00004 -0.00008 -0.00036 -0.00045 5.44896 R19 5.45774 0.00001 0.00009 0.00023 0.00032 5.45806 R20 2.62372 0.00002 -0.00012 0.00009 -0.00003 2.62370 R21 2.34249 0.00000 -0.00001 0.00000 -0.00001 2.34248 R22 5.45304 0.00003 0.00028 0.00048 0.00076 5.45381 R23 5.44914 0.00000 0.00014 0.00030 0.00043 5.44957 R24 1.86145 -0.00006 -0.00002 -0.00004 -0.00006 1.86139 R25 5.42590 -0.00001 0.00027 0.00038 0.00066 5.42656 R26 5.42916 -0.00001 0.00046 0.00032 0.00079 5.42995 R27 5.42946 0.00003 0.00028 0.00022 0.00050 5.42996 R28 5.43005 0.00002 0.00041 0.00017 0.00058 5.43062 R29 5.42312 -0.00002 -0.00057 -0.00033 -0.00090 5.42222 R30 5.42643 0.00000 -0.00027 -0.00019 -0.00045 5.42597 R31 5.54030 -0.00004 0.00046 -0.00032 0.00015 5.54045 R32 5.45005 0.00001 -0.00045 -0.00005 -0.00049 5.44957 R33 5.55909 -0.00002 0.00080 -0.00025 0.00056 5.55965 R34 5.44816 0.00000 -0.00008 -0.00018 -0.00025 5.44791 R35 5.40965 0.00002 0.00018 0.00017 0.00035 5.41000 R36 5.41371 0.00002 0.00035 0.00001 0.00036 5.41408 R37 5.57494 -0.00003 -0.00015 -0.00053 -0.00067 5.57427 R38 5.42496 0.00005 0.00034 0.00045 0.00080 5.42576 R39 5.58162 -0.00001 -0.00017 -0.00032 -0.00049 5.58113 R40 5.40008 0.00002 -0.00007 0.00032 0.00025 5.40034 R41 5.58626 -0.00001 -0.00086 -0.00038 -0.00124 5.58502 R42 5.40335 0.00003 0.00032 0.00038 0.00071 5.40405 R43 5.57368 -0.00002 -0.00032 -0.00024 -0.00056 5.57312 R44 5.42489 0.00005 0.00021 0.00046 0.00068 5.42556 R45 5.49245 0.00003 -0.00003 0.00007 0.00003 5.49248 R46 5.46468 0.00001 0.00017 -0.00003 0.00014 5.46482 R47 5.46919 0.00003 0.00071 0.00016 0.00087 5.47006 R48 5.49173 0.00001 0.00061 -0.00011 0.00049 5.49222 A1 2.47411 0.00010 0.00289 0.00150 0.00438 2.47849 A2 1.18138 0.00006 0.00075 0.00085 0.00160 1.18298 A3 1.94381 0.00002 -0.00053 0.00108 0.00053 1.94434 A4 1.87064 -0.00003 -0.00514 -0.00116 -0.00629 1.86435 A5 1.29448 0.00004 0.00233 0.00075 0.00308 1.29757 A6 1.50113 -0.00002 0.00209 -0.00031 0.00178 1.50290 A7 1.50517 -0.00003 0.00168 -0.00072 0.00096 1.50613 A8 1.98207 0.00003 0.00096 0.00032 0.00127 1.98334 A9 2.01003 -0.00001 0.00025 -0.00016 0.00008 2.01011 A10 2.20121 -0.00003 0.00156 -0.00034 0.00121 2.20242 A11 1.86693 0.00010 0.00093 0.00013 0.00106 1.86799 A12 1.25702 -0.00004 0.00002 -0.00040 -0.00038 1.25664 A13 1.20107 0.00001 -0.00055 -0.00022 -0.00077 1.20030 A14 1.19829 0.00001 -0.00063 -0.00017 -0.00079 1.19750 A15 1.91016 0.00000 0.00016 -0.00012 0.00009 1.91025 A16 1.90891 -0.00004 -0.00072 -0.00047 -0.00113 1.90778 A17 1.87624 0.00002 -0.00075 -0.00023 -0.00094 1.87530 A18 1.93148 0.00000 0.00007 -0.00006 0.00001 1.93149 A19 1.85151 -0.00005 -0.00037 -0.00060 -0.00097 1.85054 A20 1.90849 0.00000 -0.00004 0.00015 0.00011 1.90860 A21 1.94144 0.00002 0.00008 0.00019 0.00026 1.94170 A22 1.94682 0.00004 0.00009 0.00045 0.00055 1.94736 A23 1.88093 -0.00001 0.00015 -0.00018 -0.00003 1.88090 A24 2.20831 0.00000 -0.00019 0.00028 0.00011 2.20842 A25 2.22275 0.00003 0.00051 0.00054 0.00107 2.22381 A26 1.84900 -0.00003 -0.00021 -0.00072 -0.00090 1.84810 A27 1.95088 -0.00003 -0.00016 0.00009 -0.00007 1.95081 A28 1.94435 0.00001 -0.00015 -0.00008 -0.00024 1.94412 A29 1.93065 0.00005 -0.00007 0.00083 0.00076 1.93141 A30 1.90006 -0.00001 -0.00004 -0.00059 -0.00063 1.89944 A31 1.88025 0.00000 0.00029 0.00019 0.00048 1.88073 A32 1.85394 -0.00003 0.00015 -0.00047 -0.00031 1.85363 A33 2.25916 -0.00002 0.00036 0.00015 0.00053 2.25968 A34 2.23534 -0.00001 -0.00006 -0.00007 -0.00011 2.23523 A35 1.78856 0.00003 -0.00037 -0.00009 -0.00043 1.78813 A36 1.94007 -0.00003 0.00005 -0.00018 -0.00013 1.93994 A37 2.21264 0.00001 0.00003 0.00004 0.00007 2.21271 A38 2.13038 0.00002 -0.00008 0.00015 0.00007 2.13045 A39 2.23083 0.00003 0.00031 0.00025 0.00057 2.23140 A40 2.25425 0.00001 0.00026 0.00022 0.00049 2.25474 A41 1.79795 -0.00004 -0.00060 -0.00047 -0.00104 1.79691 A42 1.93574 -0.00001 0.00003 -0.00012 -0.00009 1.93564 A43 2.00512 -0.00001 -0.00119 -0.00052 -0.00171 2.00340 A44 2.03104 -0.00002 -0.00107 -0.00063 -0.00170 2.02934 A45 1.92355 0.00000 -0.00072 -0.00079 -0.00151 1.92204 A46 1.86612 0.00000 -0.00104 0.00018 -0.00085 1.86527 A47 1.78947 0.00003 -0.00178 0.00027 -0.00150 1.78797 A48 1.78689 -0.00002 -0.00009 -0.00055 -0.00064 1.78624 A49 1.79522 0.00004 -0.00152 0.00057 -0.00094 1.79428 A50 1.85371 0.00004 0.00007 0.00083 0.00091 1.85463 A51 1.78770 -0.00001 -0.00069 -0.00031 -0.00100 1.78669 A52 1.61378 0.00003 0.00105 0.00078 0.00181 1.61559 A53 1.82590 0.00000 0.00009 0.00031 0.00040 1.82630 A54 1.25639 0.00002 0.00046 0.00021 0.00067 1.25706 A55 1.63330 0.00003 0.00080 0.00077 0.00156 1.63486 A56 1.82201 0.00000 0.00034 0.00032 0.00066 1.82267 A57 1.25913 0.00003 0.00038 0.00019 0.00056 1.25969 A58 2.09751 -0.00001 0.00070 0.00065 0.00136 2.09887 A59 2.20843 0.00002 0.00085 0.00037 0.00121 2.20964 A60 1.82579 -0.00001 -0.00052 -0.00044 -0.00096 1.82483 A61 2.12644 0.00000 0.00063 0.00066 0.00131 2.12775 A62 2.17721 0.00001 0.00048 0.00014 0.00062 2.17783 A63 1.83380 -0.00001 -0.00060 -0.00025 -0.00085 1.83295 A64 1.62752 -0.00001 0.00044 0.00033 0.00076 1.62828 A65 1.83307 0.00000 -0.00009 0.00024 0.00016 1.83323 A66 1.28003 -0.00001 0.00020 -0.00001 0.00019 1.28022 A67 1.62885 -0.00002 0.00100 0.00011 0.00110 1.62994 A68 1.83413 0.00000 -0.00045 0.00022 -0.00023 1.83390 A69 1.29285 -0.00002 0.00011 -0.00002 0.00009 1.29294 A70 1.63372 -0.00002 0.00014 -0.00002 0.00012 1.63384 A71 1.83991 -0.00003 -0.00030 -0.00001 -0.00030 1.83961 A72 1.29111 -0.00004 0.00011 -0.00035 -0.00024 1.29087 A73 1.62445 -0.00002 0.00000 0.00018 0.00016 1.62462 A74 1.83554 -0.00003 -0.00019 0.00002 -0.00016 1.83538 A75 1.27999 -0.00001 0.00018 -0.00016 0.00002 1.28001 A76 2.23852 0.00002 -0.00037 0.00056 0.00020 2.23872 A77 2.25739 -0.00004 -0.00001 -0.00054 -0.00056 2.25683 A78 1.76449 0.00001 0.00026 -0.00004 0.00022 1.76470 A79 2.26170 0.00001 0.00022 0.00020 0.00043 2.26213 A80 2.19447 -0.00003 -0.00051 -0.00013 -0.00065 2.19382 A81 1.78417 0.00002 0.00023 0.00002 0.00025 1.78442 A82 2.27013 0.00000 0.00035 -0.00004 0.00031 2.27044 A83 2.18483 -0.00001 -0.00072 -0.00012 -0.00084 2.18399 A84 1.78484 0.00001 0.00024 0.00013 0.00036 1.78521 A85 2.23522 0.00000 0.00051 0.00039 0.00090 2.23612 A86 2.26284 -0.00005 -0.00134 -0.00065 -0.00200 2.26084 A87 1.76242 0.00004 0.00054 0.00016 0.00069 1.76311 A88 2.39361 0.00000 0.00084 -0.00047 0.00038 2.39399 A89 2.39359 0.00000 0.00002 -0.00054 -0.00051 2.39308 A90 1.56712 0.00000 -0.00027 -0.00021 -0.00048 1.56665 A91 1.56682 -0.00001 -0.00027 -0.00023 -0.00049 1.56633 A92 2.37272 0.00003 -0.00002 -0.00044 -0.00045 2.37227 A93 1.56695 0.00000 0.00096 -0.00015 0.00081 1.56776 D1 -1.67897 -0.00005 -0.00342 -0.00376 -0.00719 -1.68616 D2 -1.60207 -0.00002 0.00094 -0.00155 -0.00061 -1.60268 D3 0.27703 0.00003 0.00238 -0.00129 0.00109 0.27812 D4 2.74820 -0.00003 -0.00111 -0.00190 -0.00300 2.74520 D5 0.06382 0.00002 0.00397 0.00206 0.00604 0.06986 D6 2.15948 0.00004 0.00454 0.00231 0.00686 2.16634 D7 -2.03198 0.00005 0.00442 0.00228 0.00672 -2.02526 D8 -0.01012 -0.00001 -0.00020 -0.00007 -0.00027 -0.01039 D9 2.08554 0.00001 0.00037 0.00017 0.00055 2.08609 D10 -2.10591 0.00002 0.00026 0.00014 0.00040 -2.10551 D11 -2.03244 -0.00004 0.00002 -0.00036 -0.00034 -2.03278 D12 0.06322 -0.00003 0.00059 -0.00011 0.00047 0.06370 D13 2.15495 -0.00001 0.00048 -0.00014 0.00033 2.15528 D14 2.04048 -0.00002 -0.00105 -0.00016 -0.00120 2.03928 D15 -2.14705 0.00000 -0.00048 0.00009 -0.00038 -2.14743 D16 -0.05532 0.00001 -0.00059 0.00006 -0.00052 -0.05584 D17 -1.93534 0.00000 0.00086 0.00013 0.00098 -1.93437 D18 2.06281 0.00004 0.00434 0.00253 0.00685 2.06966 D19 1.15680 -0.00002 -0.00172 -0.00119 -0.00291 1.15390 D20 -1.12822 0.00003 0.00176 0.00121 0.00297 -1.12526 D21 2.52357 -0.00003 0.00150 -0.00129 0.00022 2.52379 D22 0.23854 0.00001 0.00498 0.00111 0.00609 0.24463 D23 -0.20391 -0.00001 -0.00485 -0.00082 -0.00566 -0.20957 D24 -2.48894 0.00003 -0.00137 0.00159 0.00021 -2.48873 D25 -1.63013 -0.00010 -0.00511 -0.00218 -0.00729 -1.63741 D26 2.78052 -0.00009 -0.00397 -0.00175 -0.00572 2.77479 D27 0.89881 0.00001 -0.00078 -0.00016 -0.00093 0.89788 D28 -0.97374 0.00002 0.00036 0.00027 0.00063 -0.97310 D29 -0.33697 -0.00001 -0.00417 -0.00077 -0.00494 -0.34192 D30 -2.20951 -0.00001 -0.00303 -0.00034 -0.00338 -2.21289 D31 2.33691 -0.00003 0.00262 -0.00123 0.00139 2.33830 D32 0.46437 -0.00003 0.00375 -0.00080 0.00295 0.46732 D33 -2.81457 0.00008 0.00211 0.00109 0.00320 -2.81137 D34 1.59707 0.00007 0.00340 0.00094 0.00435 1.60142 D35 0.96465 0.00000 -0.00018 0.00012 -0.00007 0.96458 D36 -0.90690 -0.00002 0.00111 -0.00003 0.00108 -0.90582 D37 2.19601 0.00003 0.00326 0.00063 0.00389 2.19991 D38 0.32447 0.00002 0.00456 0.00048 0.00504 0.32951 D39 -0.47142 0.00004 -0.00379 0.00099 -0.00280 -0.47422 D40 -2.34297 0.00003 -0.00249 0.00084 -0.00166 -2.34462 D41 2.48762 0.00003 -0.00352 0.00296 -0.00056 2.48706 D42 -1.68767 0.00002 -0.00361 0.00278 -0.00083 -1.68850 D43 0.33636 -0.00001 -0.00365 0.00232 -0.00133 0.33503 D44 1.63130 0.00000 -0.00153 -0.00078 -0.00232 1.62897 D45 -1.60731 0.00000 0.00135 0.00067 0.00203 -1.60528 D46 0.60436 0.00001 -0.00081 -0.00033 -0.00110 0.60325 D47 -2.63425 0.00001 0.00207 0.00112 0.00325 -2.63099 D48 2.65559 0.00001 -0.00184 -0.00095 -0.00284 2.65275 D49 -0.58301 0.00001 0.00105 0.00050 0.00152 -0.58150 D50 1.53368 0.00001 -0.00026 -0.00014 -0.00041 1.53327 D51 -1.58757 0.00000 0.00013 0.00015 0.00030 -1.58727 D52 2.59484 -0.00003 -0.00066 -0.00070 -0.00142 2.59342 D53 -0.52641 -0.00003 -0.00026 -0.00042 -0.00071 -0.52712 D54 0.52321 0.00001 0.00034 0.00005 0.00042 0.52364 D55 -2.59804 0.00000 0.00073 0.00034 0.00113 -2.59691 D56 1.57995 0.00001 0.00107 0.00020 0.00126 1.58120 D57 -1.54020 -0.00001 -0.00028 -0.00002 -0.00029 -1.54048 D58 0.51971 0.00002 0.00095 0.00050 0.00149 0.52120 D59 -2.60043 0.00000 -0.00039 0.00028 -0.00006 -2.60049 D60 2.59214 0.00001 0.00052 -0.00003 0.00044 2.59258 D61 -0.52800 -0.00001 -0.00083 -0.00025 -0.00111 -0.52911 D62 3.03262 -0.00001 0.00331 -0.00122 0.00210 3.03472 D63 -1.12048 -0.00003 0.00304 -0.00198 0.00107 -1.11941 D64 0.93743 -0.00003 0.00309 -0.00208 0.00101 0.93844 D65 0.97905 0.00004 0.00368 -0.00055 0.00313 0.98218 D66 3.10913 0.00002 0.00341 -0.00130 0.00211 3.11124 D67 -1.11614 0.00002 0.00346 -0.00141 0.00205 -1.11409 D68 -1.12163 0.00001 0.00337 -0.00075 0.00262 -1.11901 D69 1.00845 -0.00001 0.00310 -0.00151 0.00159 1.01004 D70 3.06636 -0.00001 0.00315 -0.00161 0.00154 3.06790 D71 -1.70788 -0.00001 0.00110 0.00046 0.00157 -1.70631 D72 -0.45089 0.00002 0.00185 0.00086 0.00272 -0.44817 D73 1.51387 -0.00002 -0.00133 -0.00079 -0.00211 1.51176 D74 2.77086 0.00001 -0.00058 -0.00039 -0.00096 2.76990 D75 1.68827 0.00002 -0.00138 -0.00042 -0.00181 1.68646 D76 0.42336 -0.00002 -0.00196 -0.00080 -0.00277 0.42059 D77 -1.53436 0.00002 0.00104 0.00082 0.00186 -1.53251 D78 -2.79927 -0.00001 0.00046 0.00045 0.00090 -2.79838 D79 2.93391 -0.00002 0.00311 0.00713 0.01024 2.94415 D80 -0.22226 0.00001 0.00361 0.00760 0.01120 -0.21106 D81 0.77860 -0.00001 0.00343 0.00759 0.01103 0.78963 D82 -2.37757 0.00002 0.00393 0.00806 0.01199 -2.36558 D83 -1.22477 0.00004 0.00312 0.00834 0.01146 -1.21331 D84 1.90224 0.00006 0.00362 0.00881 0.01243 1.91467 D85 -1.64989 0.00000 -0.00046 0.00001 -0.00044 -1.65033 D86 -0.36505 -0.00001 -0.00014 0.00009 -0.00005 -0.36510 D87 1.47530 0.00001 -0.00080 -0.00022 -0.00101 1.47429 D88 2.76014 0.00000 -0.00047 -0.00015 -0.00062 2.75952 D89 1.61515 0.00001 0.00021 0.00042 0.00062 1.61578 D90 0.31670 0.00003 -0.00017 0.00042 0.00024 0.31694 D91 -1.51035 0.00001 0.00053 0.00065 0.00117 -1.50917 D92 -2.80880 0.00003 0.00015 0.00064 0.00079 -2.80801 D93 3.11976 0.00002 0.00030 0.00125 0.00155 3.12132 D94 -0.00805 0.00000 -0.00017 0.00081 0.00064 -0.00741 D95 -1.61799 0.00001 -0.00147 -0.00052 -0.00198 -1.61997 D96 -0.32012 -0.00004 -0.00131 -0.00089 -0.00220 -0.32232 D97 1.50654 0.00003 -0.00040 -0.00034 -0.00074 1.50579 D98 2.80440 -0.00002 -0.00025 -0.00071 -0.00096 2.80345 D99 1.65847 -0.00001 0.00114 0.00009 0.00122 1.65969 D100 0.37453 0.00000 0.00096 0.00020 0.00115 0.37568 D101 -1.46574 -0.00003 0.00005 -0.00009 -0.00004 -1.46578 D102 -2.74967 -0.00002 -0.00013 0.00002 -0.00011 -2.74979 D103 -1.87039 0.00003 0.00171 0.00052 0.00223 -1.86816 D104 0.61772 0.00003 0.00356 0.00151 0.00507 0.62279 D105 0.46539 -0.00001 -0.00170 -0.00167 -0.00338 0.46202 D106 2.95350 -0.00002 0.00015 -0.00069 -0.00053 2.95297 D107 1.84271 -0.00002 -0.00223 -0.00044 -0.00267 1.84004 D108 -0.66052 -0.00002 -0.00307 -0.00147 -0.00454 -0.66505 D109 -0.47995 0.00002 0.00130 0.00174 0.00304 -0.47691 D110 -2.98317 0.00002 0.00046 0.00071 0.00116 -2.98201 D111 -1.80882 -0.00003 0.00225 -0.00002 0.00222 -1.80660 D112 1.06088 -0.00002 0.00155 -0.00013 0.00141 1.06229 D113 0.06555 0.00000 -0.00008 0.00013 0.00005 0.06560 D114 2.93525 0.00001 -0.00078 0.00002 -0.00076 2.93449 D115 1.83128 0.00000 -0.00147 0.00024 -0.00123 1.83005 D116 -0.94329 -0.00001 -0.00126 -0.00015 -0.00141 -0.94470 D117 -0.10139 0.00000 0.00024 0.00013 0.00037 -0.10102 D118 -2.87596 -0.00001 0.00045 -0.00026 0.00019 -2.87577 D119 -1.81928 -0.00003 0.00138 -0.00047 0.00091 -1.81837 D120 0.95299 -0.00002 0.00086 -0.00058 0.00028 0.95326 D121 0.10217 0.00002 0.00077 0.00051 0.00127 0.10344 D122 2.87443 0.00003 0.00024 0.00040 0.00064 2.87507 D123 1.81123 0.00002 -0.00310 -0.00002 -0.00312 1.80810 D124 -1.05866 0.00001 -0.00144 0.00059 -0.00085 -1.05951 D125 -0.06571 -0.00003 -0.00122 -0.00080 -0.00202 -0.06773 D126 -2.93559 -0.00003 0.00044 -0.00019 0.00025 -2.93534 D127 -0.37443 -0.00003 -0.00032 -0.00107 -0.00138 -0.37581 D128 2.23537 -0.00003 0.00064 -0.00016 0.00049 2.23587 D129 -2.19958 -0.00002 -0.00005 -0.00114 -0.00119 -2.20076 D130 0.41023 -0.00002 0.00091 -0.00023 0.00068 0.41091 D131 0.21580 -0.00002 -0.00248 -0.00120 -0.00367 0.21213 D132 1.74848 0.00002 -0.00125 -0.00041 -0.00166 1.74682 D133 0.38966 0.00002 0.00112 0.00109 0.00218 0.39184 D134 -2.22276 0.00001 -0.00075 0.00010 -0.00066 -2.22342 D135 2.20437 0.00001 0.00121 0.00118 0.00238 2.20675 D136 -0.40805 0.00000 -0.00065 0.00019 -0.00046 -0.40851 D137 -0.19305 0.00002 0.00205 0.00071 0.00276 -0.19029 D138 -1.74892 -0.00002 0.00120 -0.00006 0.00114 -1.74778 D139 -0.92066 -0.00004 -0.00153 -0.00124 -0.00277 -0.92344 D140 1.64678 -0.00005 0.00038 -0.00009 0.00030 1.64708 D141 0.94298 0.00003 0.00036 0.00112 0.00148 0.94446 D142 -1.64675 0.00004 -0.00067 -0.00003 -0.00071 -1.64746 D143 -0.59260 0.00001 -0.00038 -0.00026 -0.00062 -0.59322 D144 2.24635 0.00001 -0.00068 0.00003 -0.00064 2.24571 D145 -2.42029 0.00001 -0.00015 -0.00041 -0.00056 -2.42085 D146 0.41865 0.00001 -0.00045 -0.00012 -0.00057 0.41808 D147 0.17457 0.00001 -0.00004 -0.00035 -0.00038 0.17419 D148 1.72630 0.00000 0.00052 -0.00007 0.00044 1.72674 D149 0.65085 -0.00002 0.00009 -0.00026 -0.00017 0.65068 D150 -2.27746 -0.00002 0.00065 -0.00008 0.00057 -2.27690 D151 2.47905 -0.00002 -0.00066 -0.00006 -0.00072 2.47833 D152 -0.44927 -0.00001 -0.00010 0.00012 0.00002 -0.44925 D153 -0.15457 -0.00001 0.00182 0.00059 0.00240 -0.15217 D154 -1.71093 0.00002 0.00059 0.00054 0.00113 -1.70980 D155 -0.64606 0.00001 0.00076 0.00045 0.00122 -0.64484 D156 2.28346 0.00000 -0.00079 -0.00014 -0.00092 2.28254 D157 -2.47893 0.00003 0.00111 0.00045 0.00157 -2.47736 D158 0.45059 0.00002 -0.00043 -0.00015 -0.00058 0.45001 D159 0.14809 0.00000 -0.00064 0.00006 -0.00057 0.14752 D160 1.70754 -0.00002 -0.00036 -0.00006 -0.00043 1.70712 D161 0.58666 0.00001 0.00004 0.00007 0.00010 0.58675 D162 -2.24821 0.00001 0.00064 0.00020 0.00083 -2.24738 D163 2.41784 -0.00001 -0.00016 0.00005 -0.00012 2.41772 D164 -0.41703 -0.00002 0.00045 0.00017 0.00062 -0.41642 D165 -0.17930 -0.00001 -0.00031 0.00026 -0.00007 -0.17937 D166 -1.72696 0.00001 -0.00042 0.00012 -0.00030 -1.72726 D167 -1.26747 0.00002 0.00086 0.00032 0.00118 -1.26628 D168 1.65754 0.00002 0.00023 0.00033 0.00057 1.65811 D169 1.19630 0.00001 0.00073 0.00037 0.00110 1.19740 D170 -1.65840 0.00000 0.00085 0.00003 0.00087 -1.65754 D171 -1.19728 0.00000 -0.00038 0.00015 -0.00023 -1.19751 D172 1.65770 0.00001 -0.00071 0.00005 -0.00066 1.65704 D173 1.25731 -0.00003 -0.00111 -0.00084 -0.00196 1.25535 D174 -1.66736 -0.00003 0.00013 -0.00042 -0.00029 -1.66765 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.045762 0.001800 NO RMS Displacement 0.007283 0.001200 NO Predicted change in Energy=-3.833109D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.458959 -0.301954 -1.781979 2 16 0 -4.682642 -0.624016 -4.384751 3 52 0 -3.108234 0.139060 4.199566 4 6 0 -4.595073 1.110625 -5.158372 5 48 0 -0.871159 -0.016155 2.368311 6 6 0 -3.410788 1.211661 -6.128607 7 48 0 -4.731678 2.435381 3.542078 8 6 0 -3.403680 2.533079 -6.871576 9 48 0 -4.763031 -2.209893 3.887945 10 8 0 -2.206430 2.720367 -7.549196 11 52 0 -2.342412 -0.315771 -2.095460 12 8 0 -4.321521 3.365107 -6.914909 13 52 0 -6.582742 2.367771 -1.322892 14 52 0 -6.635947 -2.843322 -0.928286 15 1 0 -5.547389 1.258349 -5.677870 16 52 0 0.565066 2.218827 1.203193 17 1 0 -4.528913 1.858325 -4.364357 18 52 0 0.523192 -2.398353 1.491567 19 1 0 -2.454894 1.094663 -5.605952 20 48 0 -1.032041 -2.622221 -0.995745 21 1 0 -3.452121 0.407300 -6.875869 22 48 0 -0.972380 2.077867 -1.289257 23 1 0 -2.212843 3.571186 -8.045481 24 52 0 -7.575372 2.813602 3.833158 25 52 0 -3.887616 4.936159 2.369123 26 52 0 -3.944201 -4.859728 3.089780 27 52 0 -7.610673 -2.493032 4.244338 28 48 0 -4.432177 4.028385 -0.388053 29 48 0 -8.141650 1.981970 1.060273 30 48 0 -8.170183 -2.091099 1.376763 31 48 0 -4.497725 -4.371555 0.227951 32 48 0 -1.335559 4.387663 1.206019 33 48 0 -1.395092 -4.522288 1.838354 34 52 0 -1.944942 4.739187 -1.713250 35 52 0 -2.026759 -5.306671 -0.983165 36 48 0 -8.668597 0.162554 3.976411 37 52 0 -10.193836 -0.022026 1.428200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.735107 0.000000 3 Te 6.441994 8.760796 0.000000 4 C 3.760546 1.901351 9.525000 0.000000 5 Cd 6.193101 7.778223 2.895184 8.472787 0.000000 6 C 5.037778 2.833436 10.388126 1.534305 8.952925 7 Cd 6.030549 8.496877 2.888070 8.801788 4.721372 8 C 6.177830 4.217499 11.330878 2.525443 9.914019 9 Cd 6.022672 8.423714 2.890163 9.637940 4.718944 10 O 7.278335 5.227833 12.062744 3.743384 10.374413 11 Te 3.132304 3.288243 6.357728 4.060851 4.709524 12 O 6.409998 4.737638 11.636623 2.871053 10.464995 13 Te 2.932760 4.683604 6.894701 4.499128 7.206266 14 Te 2.927908 4.548391 6.901756 6.139421 7.217562 15 H 4.197658 2.441975 10.235527 1.094809 9.393216 16 Te 7.180144 8.175899 5.176563 8.265873 2.900928 17 H 3.492917 2.487180 8.849575 1.092654 7.888071 18 Te 7.134222 8.048608 5.192204 9.095672 2.896163 19 H 5.059418 3.067255 9.873612 2.186538 8.205547 20 Cd 5.059585 5.367036 6.239111 6.629992 4.258443 21 H 5.520703 2.963692 11.084019 2.179633 9.607057 22 Cd 5.102520 5.536091 6.200647 5.387904 4.215801 23 H 8.047977 6.091025 12.748427 4.479373 11.095774 24 Te 6.761336 9.365849 5.219458 9.624445 7.422922 25 Te 6.865756 8.784215 5.193276 8.473394 5.798658 26 Te 6.841186 8.622944 5.188290 10.202978 5.781376 27 Te 6.763668 9.302030 5.215541 10.511477 7.421283 28 Cd 4.663598 6.138499 6.158403 5.594265 6.052826 29 Cd 4.526758 6.957311 6.211824 7.211726 7.652680 30 Cd 4.530941 6.892773 6.210085 8.108048 7.652732 31 Cd 4.639552 5.946029 6.168474 7.686107 6.058270 32 Cd 6.922649 8.220499 5.491295 7.865677 4.578231 33 Cd 6.887165 8.045591 5.498941 9.535395 4.567340 34 Te 6.145417 6.587554 7.581280 5.662025 6.358100 35 Te 6.120889 6.368026 7.595148 8.075287 6.368466 36 Cd 6.608828 9.295997 5.564889 10.046726 7.963540 37 Te 5.727362 8.032811 7.610004 8.718485 9.369960 6 7 8 9 10 6 C 0.000000 7 Cd 9.836888 0.000000 8 C 1.515981 10.498443 0.000000 9 Cd 10.670843 4.658237 11.836845 0.000000 10 O 2.396820 11.378684 1.388400 12.714238 0.000000 11 Te 4.443056 6.712619 5.661583 6.726680 6.243385 12 O 2.466786 10.506246 1.239589 12.164588 2.300352 13 Te 5.873055 5.205664 6.397004 7.170717 7.618615 14 Te 7.340836 7.174615 8.641524 5.206258 9.716569 15 H 2.184125 9.330500 2.765024 10.205328 4.098947 16 Te 8.401017 5.794201 9.002867 7.430347 9.194403 17 H 2.186539 7.930058 2.829769 9.203569 4.034878 18 Te 9.304592 7.428541 10.472894 5.807090 10.741858 19 H 1.095715 9.521959 2.137999 10.314148 2.545750 20 Cd 6.833986 7.736826 8.168671 6.159604 8.536402 21 H 1.098684 10.690369 2.126335 11.154724 2.712083 22 Cd 5.487755 6.132041 6.105795 7.717340 6.412684 23 H 3.267543 11.912435 1.968200 13.502999 0.985004 24 Te 10.915435 2.883466 11.492304 5.757409 12.585397 25 Te 9.290354 2.888279 9.560310 7.357937 10.300931 26 Te 11.051016 7.351415 12.416698 2.886031 13.178221 27 Te 11.788205 5.750742 12.904423 2.883791 13.981160 28 Cd 6.475425 4.251270 6.732742 7.570319 7.612281 29 Cd 8.640278 4.241798 9.255610 6.081324 10.483083 30 Cd 9.481067 6.082839 10.589508 4.234245 11.763899 31 Cd 8.529921 7.574467 9.963644 4.258958 10.771695 32 Cd 8.257741 4.560943 8.541905 7.903672 8.955003 33 Cd 10.020662 7.902192 11.387516 4.570668 11.884461 34 Te 5.838452 6.379020 5.796823 9.359739 6.180799 35 Te 8.419011 9.366630 9.901059 6.387873 10.372000 36 Cd 11.439255 4.566588 12.288921 4.570534 13.458887 37 Te 10.229225 6.351574 11.023660 6.350649 12.325300 11 12 13 14 15 11 Te 0.000000 12 O 6.379093 0.000000 13 Te 5.077269 6.113792 0.000000 14 Te 5.117153 8.929771 5.226284 0.000000 15 H 5.058002 2.733395 4.611790 6.369239 0.000000 16 Te 5.075306 9.544437 7.582509 9.056663 9.253845 17 H 3.828234 2.969633 3.705166 6.192872 1.767082 18 Te 5.041388 11.285280 9.007298 7.570135 10.080885 19 H 3.784908 3.217543 6.083135 7.407394 3.097659 20 Cd 2.871613 9.039098 7.471100 5.608671 7.574265 21 H 4.960503 3.083181 6.669317 7.488460 2.559225 22 Cd 2.873405 6.672458 5.617947 7.511617 6.392358 23 H 7.108303 2.401497 8.107862 10.552925 4.698297 24 Te 8.504432 11.243338 5.269624 7.453500 9.848410 25 Te 7.064201 9.426014 5.243215 8.885188 9.001958 26 Te 7.078135 12.957009 8.869629 5.239870 10.810771 27 Te 8.525731 13.025556 7.461776 5.275305 10.806490 28 Cd 5.114103 6.561405 2.873411 7.236630 6.074451 29 Cd 6.990667 8.950418 2.873763 5.431846 7.256472 30 Cd 7.012207 10.645854 5.448820 2.869316 8.238064 31 Cd 5.147135 10.531260 7.222945 2.871302 8.226563 32 Cd 5.834021 8.712696 6.165086 9.216101 8.655636 33 Cd 5.836702 12.140618 9.185756 6.159528 10.351374 34 Te 5.084945 5.881623 5.223522 8.950762 6.388433 35 Te 5.123077 10.754127 8.931375 5.226443 8.805372 36 Cd 8.781631 12.156244 6.107077 6.101067 10.205286 37 Te 8.610884 10.750080 5.130267 5.115791 8.586330 16 17 18 19 20 16 Te 0.000000 17 H 7.554880 0.000000 18 Te 4.626366 8.828075 0.000000 19 H 7.533151 2.535013 8.452510 0.000000 20 Cd 5.551741 6.606887 2.942038 6.090464 0.000000 21 H 9.202753 3.093970 9.679296 1.754884 7.043483 22 Cd 2.931880 4.706736 5.477797 4.668875 4.709622 23 H 9.751084 4.674265 11.579143 3.484689 9.457874 24 Te 8.575383 8.797313 9.911320 10.875240 9.781700 25 Te 5.345060 7.431291 8.603511 8.967252 8.752472 26 Te 8.602246 10.051780 5.345115 10.643710 5.493507 27 Te 9.914277 10.126262 8.587577 11.682544 8.411513 28 Cd 5.547883 4.530951 8.330163 6.304192 7.494050 29 Cd 8.711110 6.518724 9.718679 8.807103 8.716210 30 Cd 9.742185 7.862395 8.699561 9.569322 7.540819 31 Cd 8.367561 7.739617 5.540745 8.251492 4.070450 32 Cd 2.883788 6.901025 7.041768 7.648510 7.353799 33 Cd 7.048991 9.434335 2.882911 9.385681 3.431351 34 Te 4.599782 4.690911 8.204085 5.356840 7.452418 35 Te 8.254140 8.308453 4.591825 7.907625 2.862846 36 Cd 9.857968 9.464726 9.860106 11.458648 9.528604 37 Te 10.992089 8.317499 10.977506 10.517486 9.827258 21 22 23 24 25 21 H 0.000000 22 Cd 6.336414 0.000000 23 H 3.593602 7.029603 0.000000 24 Te 11.724963 8.389275 13.054988 0.000000 25 Te 10.303888 5.481987 10.636353 4.499799 0.000000 26 Te 11.282637 8.725704 14.073804 8.521620 9.822523 27 Te 12.221477 9.776540 14.729256 5.322657 8.518830 28 Cd 7.494300 4.072700 7.985654 5.401296 2.953409 29 Cd 9.351664 7.545059 10.981398 2.949776 5.342016 30 Cd 9.828940 8.734776 12.503202 5.517588 8.289001 31 Cd 8.625254 7.505000 11.694336 8.607899 9.570288 32 Cd 9.254190 3.419569 9.328800 6.950884 2.857736 33 Cd 10.221051 7.315920 12.800907 9.797469 9.795745 34 Te 6.905756 2.865008 6.444621 8.134634 4.525324 35 Te 8.330971 7.465709 11.345804 10.950931 10.936919 36 Cd 12.043402 9.519845 14.064901 2.871188 6.944672 37 Te 10.704794 9.840192 12.897987 4.547632 8.076964 26 27 28 29 30 26 Te 0.000000 27 Te 4.514119 0.000000 28 Cd 9.556778 8.607600 0.000000 29 Cd 8.279270 5.517776 4.477237 0.000000 30 Cd 5.334665 2.949168 7.384806 4.085446 0.000000 31 Cd 2.955464 5.417626 8.422753 7.371447 4.472941 32 Cd 9.791211 9.795530 3.501313 7.220213 9.418896 33 Cd 2.859702 6.967072 9.343168 9.403554 7.212878 34 Te 10.918118 10.949811 2.906498 7.327610 9.744467 35 Te 4.523850 8.150058 9.658337 9.730971 7.324672 36 Cd 6.951931 2.871084 7.206973 3.477328 3.476426 37 Te 8.076023 4.550740 7.273329 2.891857 2.894630 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.363750 0.000000 33 Cd 3.498921 8.932559 0.000000 34 Te 9.658705 3.002840 9.934342 0.000000 35 Te 2.906357 9.962448 2.995868 10.072685 0.000000 36 Cd 7.211469 8.905059 8.911954 9.925994 9.930953 37 Te 7.266684 9.897666 9.891334 10.029064 10.022140 36 37 36 Cd 0.000000 37 Te 2.975534 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.165569 -0.200930 2.934019 2 16 0 1.622203 0.906427 4.966945 3 52 0 -0.670900 0.075214 -3.447465 4 6 0 3.090288 -0.255805 5.297220 5 48 0 1.500256 1.859610 -2.751690 6 6 0 4.352974 0.548657 5.632717 7 48 0 -0.023218 -2.606388 -2.592793 8 6 0 5.500310 -0.351990 6.045820 9 48 0 -3.060279 0.881411 -2.035390 10 8 0 6.695437 0.352495 6.100832 11 52 0 2.327146 1.808346 1.884390 12 8 0 5.434061 -1.558253 6.323524 13 52 0 0.876235 -3.015738 2.518210 14 52 0 -2.545431 0.884640 3.145348 15 1 0 2.789898 -0.891229 6.136630 16 52 0 4.328852 1.215925 -2.741724 17 1 0 3.243840 -0.901014 4.428877 18 52 0 1.327637 4.683878 -2.134054 19 1 0 4.673246 1.162341 4.783359 20 48 0 1.273884 4.237892 0.773487 21 1 0 4.160033 1.246098 6.459431 22 48 0 4.340079 0.718338 0.147601 23 1 0 7.434914 -0.231718 6.387369 24 52 0 -1.772367 -4.720450 -1.706455 25 52 0 2.586673 -3.823687 -2.371873 26 52 0 -3.807781 3.538559 -1.192788 27 52 0 -5.248581 -0.738071 -1.084147 28 48 0 2.889283 -3.073629 0.468631 29 48 0 -1.430035 -4.040054 1.143290 30 48 0 -4.099510 -0.984437 1.620762 31 48 0 -2.604176 3.229081 1.488690 32 48 0 4.425716 -1.636715 -2.330270 33 48 0 -1.385465 5.057963 -1.233879 34 52 0 5.534019 -1.868313 0.450931 35 52 0 -1.035160 5.668178 1.678190 36 48 0 -4.182727 -3.396274 -0.881568 37 52 0 -4.165817 -3.844791 2.059919 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109554 0.0105948 0.0082086 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3386.4420839320 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13237 LenP2D= 33039. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44878935 A.U. after 12 cycles Convg = 0.5994D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13237 LenP2D= 33039. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000162486 0.000039542 -0.000105825 2 16 -0.000053538 -0.000037559 0.000010716 3 52 -0.000007053 0.000002151 0.000105010 4 6 0.000048730 0.000073084 -0.000046784 5 48 -0.000070334 -0.000024657 -0.000001214 6 6 -0.000133344 -0.000047370 -0.000048198 7 48 -0.000061387 0.000018553 -0.000055117 8 6 -0.000062000 -0.000014492 0.000018453 9 48 0.000011780 0.000023755 -0.000043643 10 8 0.000033613 0.000030654 -0.000039524 11 52 -0.000002667 -0.000020271 -0.000108311 12 8 0.000018148 0.000023358 0.000012333 13 52 0.000009505 -0.000075016 0.000030591 14 52 0.000053502 0.000083955 0.000060008 15 1 0.000007277 -0.000011839 0.000015817 16 52 0.000007787 -0.000009023 -0.000036535 17 1 -0.000001030 -0.000024572 -0.000016537 18 52 -0.000014822 0.000004834 -0.000032270 19 1 0.000027311 -0.000005586 0.000015611 20 48 -0.000014990 0.000033162 0.000044686 21 1 0.000057581 0.000026164 0.000045830 22 48 -0.000014394 -0.000017947 0.000060674 23 1 0.000002571 -0.000030793 0.000011443 24 52 0.000025864 0.000006136 0.000000270 25 52 0.000039258 0.000029615 0.000033469 26 52 0.000004286 -0.000048345 0.000054481 27 52 -0.000010168 -0.000041364 0.000015624 28 48 -0.000020734 -0.000002310 0.000061290 29 48 -0.000001470 -0.000005953 0.000016523 30 48 -0.000009457 0.000006500 -0.000014075 31 48 0.000000200 -0.000004108 0.000020670 32 48 -0.000006514 0.000017872 -0.000055703 33 48 0.000008190 0.000008113 -0.000024636 34 52 0.000003444 0.000005270 0.000007846 35 52 -0.000009511 -0.000013081 -0.000003951 36 48 -0.000007290 -0.000002866 -0.000037079 37 52 -0.000020832 0.000004435 0.000028058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162486 RMS 0.000041106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000086551 RMS 0.000023416 Search for a local minimum. Step number 46 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 DE= -6.73D-06 DEPred=-3.83D-06 R= 1.76D+00 SS= 1.41D+00 RLast= 4.29D-02 DXNew= 4.8468D+00 1.2878D-01 Trust test= 1.76D+00 RLast= 4.29D-02 DXMaxT set to 2.88D+00 ITU= 1 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00121 0.00172 0.00248 0.00317 0.00542 Eigenvalues --- 0.00635 0.00857 0.00918 0.01092 0.01232 Eigenvalues --- 0.01396 0.01419 0.01690 0.01760 0.01914 Eigenvalues --- 0.01935 0.01996 0.02404 0.02467 0.02571 Eigenvalues --- 0.02890 0.03293 0.03666 0.03822 0.04061 Eigenvalues --- 0.04332 0.04594 0.04744 0.04861 0.05041 Eigenvalues --- 0.05113 0.05223 0.05392 0.05735 0.06003 Eigenvalues --- 0.06105 0.06193 0.06367 0.06406 0.06547 Eigenvalues --- 0.06627 0.06659 0.06915 0.06959 0.07000 Eigenvalues --- 0.07179 0.07246 0.07355 0.07415 0.07455 Eigenvalues --- 0.07547 0.07618 0.07638 0.07731 0.07785 Eigenvalues --- 0.07888 0.08082 0.08263 0.08311 0.08391 Eigenvalues --- 0.08442 0.08677 0.08823 0.08942 0.09108 Eigenvalues --- 0.09330 0.09423 0.09666 0.09900 0.10161 Eigenvalues --- 0.10221 0.11013 0.11291 0.11616 0.11954 Eigenvalues --- 0.11973 0.12128 0.12946 0.13249 0.13395 Eigenvalues --- 0.14049 0.14529 0.15207 0.15485 0.15865 Eigenvalues --- 0.16716 0.17055 0.18264 0.19356 0.20114 Eigenvalues --- 0.21757 0.22497 0.22692 0.24424 0.25671 Eigenvalues --- 0.26441 0.28731 0.30066 0.36279 0.37229 Eigenvalues --- 0.37278 0.37420 0.47535 0.54545 0.82901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-8.66335924D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.47559 -1.69177 0.10045 0.09916 0.01657 Iteration 1 RMS(Cart)= 0.01185524 RMS(Int)= 0.00007115 Iteration 2 RMS(Cart)= 0.00010108 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000693 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.16860 0.00001 0.00018 0.00024 0.00041 5.16902 R2 12.17360 0.00003 0.00040 0.00261 0.00300 12.17660 R3 5.91920 -0.00009 -0.00575 -0.00193 -0.00767 5.91152 R4 5.54211 -0.00003 -0.00015 -0.00042 -0.00057 5.54154 R5 5.53294 -0.00003 0.00140 0.00002 0.00141 5.53435 R6 3.59303 0.00003 0.00057 0.00001 0.00058 3.59361 R7 5.47110 0.00000 0.00007 -0.00029 -0.00023 5.47088 R8 5.45766 0.00001 0.00069 0.00009 0.00077 5.45843 R9 5.46162 -0.00001 0.00073 -0.00020 0.00052 5.46214 R10 2.89942 -0.00005 0.00009 -0.00055 -0.00046 2.89895 R11 2.06889 -0.00002 -0.00004 0.00002 -0.00002 2.06887 R12 2.06482 -0.00003 -0.00026 0.00001 -0.00025 2.06457 R13 5.48196 0.00003 -0.00067 0.00023 -0.00044 5.48152 R14 5.47296 0.00001 -0.00194 0.00007 -0.00187 5.47108 R15 2.86479 0.00001 -0.00019 0.00022 0.00003 2.86482 R16 2.07060 0.00003 0.00038 0.00005 0.00043 2.07103 R17 2.07621 -0.00005 -0.00048 0.00002 -0.00047 2.07575 R18 5.44896 -0.00003 -0.00086 -0.00004 -0.00090 5.44806 R19 5.45806 0.00001 0.00032 0.00030 0.00063 5.45868 R20 2.62370 0.00005 0.00003 0.00015 0.00018 2.62388 R21 2.34248 0.00000 -0.00002 0.00001 -0.00001 2.34247 R22 5.45381 0.00002 0.00092 0.00043 0.00135 5.45516 R23 5.44957 0.00000 0.00059 0.00025 0.00084 5.45042 R24 1.86139 -0.00003 -0.00011 0.00000 -0.00011 1.86127 R25 5.42656 -0.00002 0.00096 0.00002 0.00099 5.42755 R26 5.42995 -0.00002 0.00087 0.00021 0.00109 5.43103 R27 5.42996 0.00001 0.00066 -0.00032 0.00034 5.43030 R28 5.43062 0.00001 0.00066 -0.00007 0.00059 5.43122 R29 5.42222 0.00000 -0.00119 0.00002 -0.00116 5.42106 R30 5.42597 0.00000 -0.00063 -0.00019 -0.00082 5.42516 R31 5.54045 -0.00005 -0.00047 0.00013 -0.00034 5.54011 R32 5.44957 0.00002 0.00004 -0.00028 -0.00024 5.44933 R33 5.55965 -0.00003 0.00004 0.00018 0.00022 5.55986 R34 5.44791 0.00000 -0.00012 -0.00037 -0.00049 5.44742 R35 5.41000 0.00001 0.00059 0.00012 0.00071 5.41071 R36 5.41408 0.00000 0.00047 0.00014 0.00061 5.41469 R37 5.57427 -0.00003 -0.00082 0.00008 -0.00074 5.57353 R38 5.42576 0.00003 0.00124 -0.00011 0.00114 5.42689 R39 5.58113 -0.00002 -0.00040 0.00025 -0.00015 5.58099 R40 5.40034 0.00001 0.00059 -0.00009 0.00051 5.40085 R41 5.58502 0.00001 -0.00073 0.00036 -0.00038 5.58464 R42 5.40405 0.00001 0.00092 -0.00004 0.00089 5.40494 R43 5.57312 -0.00001 -0.00060 0.00018 -0.00042 5.57270 R44 5.42556 0.00002 0.00116 -0.00014 0.00102 5.42659 R45 5.49248 0.00002 0.00028 -0.00009 0.00019 5.49268 R46 5.46482 0.00000 0.00021 -0.00007 0.00013 5.46495 R47 5.47006 0.00000 0.00076 -0.00015 0.00061 5.47067 R48 5.49222 0.00000 0.00008 -0.00018 -0.00010 5.49212 A1 2.47849 0.00007 0.00428 0.00152 0.00578 2.48427 A2 1.18298 0.00003 0.00157 0.00045 0.00200 1.18499 A3 1.94434 0.00003 0.00121 0.00074 0.00194 1.94628 A4 1.86435 0.00001 -0.00475 -0.00075 -0.00548 1.85887 A5 1.29757 0.00004 0.00302 0.00113 0.00416 1.30172 A6 1.50290 -0.00003 0.00092 -0.00032 0.00060 1.50350 A7 1.50613 -0.00003 -0.00030 -0.00056 -0.00086 1.50527 A8 1.98334 0.00004 0.00131 0.00059 0.00191 1.98525 A9 2.01011 0.00001 0.00003 0.00009 0.00015 2.01026 A10 2.20242 -0.00006 0.00009 -0.00064 -0.00053 2.20189 A11 1.86799 0.00008 0.00096 0.00049 0.00145 1.86944 A12 1.25664 -0.00004 -0.00073 -0.00060 -0.00133 1.25531 A13 1.20030 0.00001 -0.00061 -0.00011 -0.00073 1.19958 A14 1.19750 0.00001 -0.00065 0.00003 -0.00062 1.19688 A15 1.91025 -0.00001 -0.00012 -0.00028 -0.00039 1.90986 A16 1.90778 -0.00003 -0.00119 -0.00043 -0.00161 1.90617 A17 1.87530 0.00003 -0.00078 0.00000 -0.00076 1.87454 A18 1.93149 0.00000 -0.00021 0.00003 -0.00019 1.93130 A19 1.85054 -0.00001 -0.00130 0.00052 -0.00079 1.84975 A20 1.90860 0.00000 0.00021 -0.00021 0.00001 1.90861 A21 1.94170 0.00001 0.00050 0.00002 0.00052 1.94222 A22 1.94736 0.00001 0.00074 -0.00037 0.00038 1.94774 A23 1.88090 0.00000 -0.00004 0.00006 0.00002 1.88091 A24 2.20842 0.00001 0.00032 0.00028 0.00061 2.20903 A25 2.22381 0.00002 0.00104 0.00043 0.00148 2.22529 A26 1.84810 -0.00003 -0.00120 -0.00068 -0.00187 1.84623 A27 1.95081 0.00001 -0.00001 0.00020 0.00018 1.95099 A28 1.94412 0.00000 -0.00040 -0.00025 -0.00065 1.94346 A29 1.93141 0.00002 0.00138 -0.00017 0.00121 1.93262 A30 1.89944 -0.00001 -0.00111 0.00012 -0.00099 1.89844 A31 1.88073 0.00000 0.00079 0.00025 0.00104 1.88177 A32 1.85363 -0.00002 -0.00067 -0.00014 -0.00082 1.85281 A33 2.25968 -0.00003 0.00031 -0.00008 0.00023 2.25991 A34 2.23523 -0.00001 -0.00026 -0.00007 -0.00033 2.23490 A35 1.78813 0.00003 -0.00006 0.00015 0.00011 1.78824 A36 1.93994 -0.00002 -0.00026 -0.00002 -0.00028 1.93966 A37 2.21271 0.00003 0.00017 0.00020 0.00037 2.21308 A38 2.13045 -0.00001 0.00011 -0.00018 -0.00008 2.13038 A39 2.23140 0.00002 0.00048 0.00010 0.00057 2.23197 A40 2.25474 -0.00001 0.00044 -0.00003 0.00041 2.25515 A41 1.79691 -0.00001 -0.00089 -0.00007 -0.00094 1.79597 A42 1.93564 0.00001 -0.00014 0.00018 0.00004 1.93568 A43 2.00340 -0.00002 -0.00185 -0.00095 -0.00280 2.00060 A44 2.02934 -0.00003 -0.00199 -0.00106 -0.00306 2.02628 A45 1.92204 0.00001 -0.00114 -0.00045 -0.00160 1.92044 A46 1.86527 0.00000 -0.00047 0.00022 -0.00025 1.86502 A47 1.78797 0.00004 -0.00057 0.00040 -0.00017 1.78779 A48 1.78624 -0.00002 -0.00039 -0.00012 -0.00050 1.78574 A49 1.79428 0.00005 0.00032 0.00066 0.00097 1.79525 A50 1.85463 0.00002 0.00146 0.00073 0.00220 1.85683 A51 1.78669 -0.00001 0.00019 -0.00019 0.00001 1.78670 A52 1.61559 0.00001 0.00168 0.00029 0.00196 1.61755 A53 1.82630 0.00001 0.00029 -0.00008 0.00021 1.82651 A54 1.25706 0.00001 0.00072 -0.00017 0.00055 1.25760 A55 1.63486 0.00002 0.00152 0.00027 0.00178 1.63664 A56 1.82267 0.00000 0.00047 -0.00008 0.00039 1.82306 A57 1.25969 0.00002 0.00078 0.00002 0.00081 1.26050 A58 2.09887 0.00000 0.00100 0.00068 0.00168 2.10056 A59 2.20964 0.00002 0.00134 0.00046 0.00181 2.21145 A60 1.82483 -0.00001 -0.00094 -0.00012 -0.00106 1.82377 A61 2.12775 0.00001 0.00097 0.00073 0.00170 2.12945 A62 2.17783 0.00002 0.00078 0.00023 0.00101 2.17884 A63 1.83295 -0.00002 -0.00065 -0.00020 -0.00086 1.83209 A64 1.62828 -0.00001 0.00052 0.00003 0.00055 1.62883 A65 1.83323 0.00001 0.00011 -0.00007 0.00004 1.83327 A66 1.28022 -0.00002 0.00014 -0.00029 -0.00014 1.28007 A67 1.62994 -0.00003 0.00030 -0.00013 0.00016 1.63011 A68 1.83390 0.00002 -0.00010 0.00002 -0.00008 1.83383 A69 1.29294 -0.00002 -0.00007 -0.00037 -0.00044 1.29250 A70 1.63384 -0.00002 -0.00046 -0.00017 -0.00063 1.63321 A71 1.83961 -0.00001 -0.00055 -0.00008 -0.00063 1.83898 A72 1.29087 -0.00003 -0.00064 -0.00027 -0.00092 1.28995 A73 1.62462 -0.00001 -0.00016 0.00001 -0.00015 1.62447 A74 1.83538 -0.00001 -0.00047 -0.00016 -0.00063 1.83475 A75 1.28001 -0.00002 -0.00028 -0.00032 -0.00059 1.27942 A76 2.23872 0.00004 0.00039 0.00043 0.00082 2.23954 A77 2.25683 -0.00002 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-0.00112 -1.60380 D3 0.27812 0.00003 -0.00117 0.00213 0.00099 0.27912 D4 2.74520 -0.00002 -0.00452 0.00117 -0.00338 2.74183 D5 0.06986 0.00001 0.00574 0.00141 0.00715 0.07701 D6 2.16634 0.00001 0.00644 0.00151 0.00796 2.17430 D7 -2.02526 0.00003 0.00633 0.00157 0.00791 -2.01735 D8 -0.01039 0.00000 -0.00022 0.00004 -0.00018 -0.01057 D9 2.08609 0.00000 0.00049 0.00014 0.00063 2.08672 D10 -2.10551 0.00002 0.00038 0.00020 0.00058 -2.10493 D11 -2.03278 -0.00004 -0.00067 -0.00045 -0.00112 -2.03390 D12 0.06370 -0.00004 0.00004 -0.00035 -0.00032 0.06338 D13 2.15528 -0.00002 -0.00007 -0.00029 -0.00037 2.15492 D14 2.03928 0.00001 -0.00071 0.00008 -0.00063 2.03865 D15 -2.14743 0.00001 0.00000 0.00018 0.00018 -2.14725 D16 -0.05584 0.00003 -0.00012 0.00024 0.00013 -0.05572 D17 -1.93437 -0.00002 0.00077 -0.00062 0.00015 -1.93422 D18 2.06966 0.00003 0.00647 0.00214 0.00859 2.07826 D19 1.15390 -0.00002 -0.00283 -0.00142 -0.00423 1.14966 D20 -1.12526 0.00003 0.00287 0.00135 0.00421 -1.12105 D21 2.52379 -0.00005 -0.00073 -0.00144 -0.00216 2.52163 D22 0.24463 0.00000 0.00496 0.00133 0.00629 0.25092 D23 -0.20957 0.00000 -0.00408 -0.00134 -0.00541 -0.21498 D24 -2.48873 0.00005 0.00162 0.00143 0.00303 -2.48569 D25 -1.63741 -0.00006 -0.00649 -0.00167 -0.00816 -1.64558 D26 2.77479 -0.00005 -0.00571 -0.00177 -0.00747 2.76733 D27 0.89788 0.00002 -0.00042 0.00023 -0.00019 0.89769 D28 -0.97310 0.00002 0.00036 0.00014 0.00051 -0.97259 D29 -0.34192 0.00000 -0.00394 -0.00074 -0.00469 -0.34660 D30 -2.21289 0.00000 -0.00316 -0.00084 -0.00399 -2.21688 D31 2.33830 -0.00003 -0.00009 -0.00061 -0.00073 2.33757 D32 0.46732 -0.00003 0.00069 -0.00070 -0.00003 0.46729 D33 -2.81137 0.00005 0.00377 0.00124 0.00502 -2.80635 D34 1.60142 0.00004 0.00295 0.00096 0.00392 1.60534 D35 0.96458 -0.00001 0.00069 0.00006 0.00074 0.96531 D36 -0.90582 -0.00003 -0.00013 -0.00022 -0.00036 -0.90618 D37 2.19991 0.00002 0.00393 0.00102 0.00495 2.20486 D38 0.32951 0.00000 0.00310 0.00075 0.00385 0.33336 D39 -0.47422 0.00004 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-0.00114 -1.54163 D58 0.52120 0.00002 0.00224 0.00064 0.00289 0.52409 D59 -2.60049 0.00001 -0.00044 0.00028 -0.00015 -2.60064 D60 2.59258 0.00001 0.00106 0.00007 0.00111 2.59369 D61 -0.52911 -0.00001 -0.00162 -0.00029 -0.00193 -0.53104 D62 3.03472 0.00000 0.00249 0.00050 0.00299 3.03771 D63 -1.11941 0.00000 0.00076 0.00062 0.00137 -1.11804 D64 0.93844 -0.00002 0.00055 0.00017 0.00072 0.93916 D65 0.98218 0.00002 0.00393 -0.00016 0.00376 0.98594 D66 3.11124 0.00001 0.00220 -0.00005 0.00215 3.11338 D67 -1.11409 -0.00001 0.00199 -0.00050 0.00150 -1.11260 D68 -1.11901 0.00001 0.00313 0.00001 0.00313 -1.11588 D69 1.01004 0.00000 0.00140 0.00012 0.00151 1.01156 D70 3.06790 -0.00001 0.00119 -0.00033 0.00086 3.06876 D71 -1.70631 -0.00002 0.00115 0.00010 0.00124 -1.70507 D72 -0.44817 0.00000 0.00231 -0.00001 0.00231 -0.44586 D73 1.51176 -0.00001 -0.00145 -0.00030 -0.00174 1.51002 D74 2.76990 0.00001 -0.00028 -0.00040 -0.00067 2.76923 D75 1.68646 0.00002 -0.00113 -0.00026 -0.00139 1.68507 D76 0.42059 0.00000 -0.00231 -0.00035 -0.00266 0.41793 D77 -1.53251 0.00001 0.00146 0.00012 0.00158 -1.53092 D78 -2.79838 -0.00001 0.00028 0.00004 0.00031 -2.79807 D79 2.94415 0.00000 0.01786 0.00261 0.02047 2.96462 D80 -0.21106 0.00000 0.01934 0.00239 0.02173 -0.18932 D81 0.78963 0.00000 0.01916 0.00271 0.02188 0.81150 D82 -2.36558 0.00001 0.02064 0.00250 0.02313 -2.34245 D83 -1.21331 0.00003 0.02011 0.00269 0.02280 -1.19051 D84 1.91467 0.00003 0.02158 0.00247 0.02406 1.93872 D85 -1.65033 0.00001 -0.00046 0.00001 -0.00046 -1.65079 D86 -0.36510 -0.00001 -0.00018 -0.00028 -0.00046 -0.36556 D87 1.47429 0.00002 -0.00013 0.00016 0.00003 1.47432 D88 2.75952 0.00000 0.00016 -0.00013 0.00003 2.75955 D89 1.61578 0.00002 0.00112 0.00062 0.00173 1.61751 D90 0.31694 0.00004 0.00112 0.00103 0.00215 0.31908 D91 -1.50917 0.00001 0.00078 0.00046 0.00125 -1.50793 D92 -2.80801 0.00003 0.00078 0.00088 0.00166 -2.80636 D93 3.12132 0.00000 0.00262 -0.00081 0.00181 3.12312 D94 -0.00741 -0.00001 0.00122 -0.00061 0.00062 -0.00679 D95 -1.61997 0.00000 -0.00201 -0.00062 -0.00263 -1.62260 D96 -0.32232 -0.00003 -0.00279 -0.00095 -0.00374 -0.32605 D97 1.50579 0.00002 0.00013 -0.00033 -0.00020 1.50559 D98 2.80345 -0.00002 -0.00065 -0.00066 -0.00131 2.80213 D99 1.65969 -0.00002 0.00105 0.00007 0.00112 1.66080 D100 0.37568 0.00000 0.00137 0.00038 0.00175 0.37743 D101 -1.46578 -0.00003 -0.00113 -0.00023 -0.00136 -1.46713 D102 -2.74979 -0.00001 -0.00081 0.00009 -0.00072 -2.75050 D103 -1.86816 0.00003 0.00218 0.00034 0.00251 -1.86565 D104 0.62279 0.00003 0.00463 0.00232 0.00695 0.62974 D105 0.46202 -0.00004 -0.00355 -0.00253 -0.00609 0.45593 D106 2.95297 -0.00004 -0.00110 -0.00056 -0.00165 2.95132 D107 1.84004 -0.00001 -0.00221 -0.00046 -0.00267 1.83738 D108 -0.66505 -0.00001 -0.00419 -0.00193 -0.00612 -0.67117 D109 -0.47691 0.00004 0.00354 0.00239 0.00593 -0.47098 D110 -2.98201 0.00004 0.00156 0.00093 0.00248 -2.97953 D111 -1.80660 -0.00004 0.00143 0.00009 0.00152 -1.80508 D112 1.06229 -0.00003 0.00060 -0.00057 0.00002 1.06231 D113 0.06560 0.00001 0.00052 0.00055 0.00106 0.06666 D114 2.93449 0.00001 -0.00032 -0.00011 -0.00044 2.93404 D115 1.83005 0.00001 -0.00080 0.00029 -0.00052 1.82953 D116 -0.94470 -0.00001 -0.00098 -0.00009 -0.00108 -0.94578 D117 -0.10102 0.00000 -0.00001 -0.00003 -0.00004 -0.10106 D118 -2.87577 -0.00001 -0.00019 -0.00041 -0.00060 -2.87637 D119 -1.81837 -0.00002 -0.00009 -0.00012 -0.00020 -1.81857 D120 0.95326 -0.00001 -0.00089 -0.00037 -0.00125 0.95202 D121 0.10344 0.00001 0.00168 0.00081 0.00248 0.10591 D122 2.87507 0.00003 0.00087 0.00056 0.00143 2.87650 D123 1.80810 0.00003 -0.00158 -0.00034 -0.00193 1.80617 D124 -1.05951 0.00002 0.00079 0.00066 0.00145 -1.05806 D125 -0.06773 -0.00002 -0.00249 -0.00122 -0.00370 -0.07143 D126 -2.93534 -0.00003 -0.00011 -0.00022 -0.00033 -2.93567 D127 -0.37581 -0.00004 -0.00204 -0.00140 -0.00345 -0.37925 D128 2.23587 -0.00003 -0.00005 -0.00012 -0.00017 2.23570 D129 -2.20076 -0.00004 -0.00177 -0.00124 -0.00301 -2.20378 D130 0.41091 -0.00004 0.00022 0.00005 0.00027 0.41118 D131 0.21213 0.00001 -0.00320 0.00045 -0.00274 0.20939 D132 1.74682 0.00003 -0.00128 0.00074 -0.00053 1.74629 D133 0.39184 0.00003 0.00236 0.00169 0.00406 0.39590 D134 -2.22342 0.00002 -0.00023 -0.00003 -0.00027 -2.22369 D135 2.20675 0.00003 0.00237 0.00152 0.00390 2.21065 D136 -0.40851 0.00002 -0.00022 -0.00020 -0.00043 -0.40894 D137 -0.19029 0.00000 0.00238 0.00019 0.00257 -0.18772 D138 -1.74778 -0.00002 0.00069 -0.00013 0.00056 -1.74722 D139 -0.92344 -0.00004 -0.00283 -0.00192 -0.00475 -0.92819 D140 1.64708 -0.00004 -0.00023 0.00003 -0.00020 1.64688 D141 0.94446 0.00003 0.00190 0.00150 0.00341 0.94788 D142 -1.64746 0.00002 -0.00022 -0.00002 -0.00024 -1.64770 D143 -0.59322 0.00001 -0.00032 -0.00019 -0.00051 -0.59373 D144 2.24571 0.00003 -0.00022 0.00017 -0.00005 2.24566 D145 -2.42085 0.00000 -0.00028 -0.00011 -0.00039 -2.42125 D146 0.41808 0.00001 -0.00019 0.00025 0.00006 0.41815 D147 0.17419 0.00003 -0.00047 0.00054 0.00007 0.17426 D148 1.72674 0.00001 0.00010 0.00051 0.00061 1.72735 D149 0.65068 -0.00003 -0.00068 -0.00073 -0.00141 0.64927 D150 -2.27690 -0.00003 0.00012 -0.00012 0.00000 -2.27690 D151 2.47833 0.00000 -0.00086 -0.00066 -0.00153 2.47680 D152 -0.44925 0.00000 -0.00006 -0.00005 -0.00012 -0.44937 D153 -0.15217 -0.00003 0.00165 -0.00096 0.00069 -0.15148 D154 -1.70980 0.00001 0.00133 -0.00071 0.00061 -1.70919 D155 -0.64484 0.00002 0.00154 0.00098 0.00251 -0.64232 D156 2.28254 0.00002 -0.00061 0.00006 -0.00056 2.28198 D157 -2.47736 0.00002 0.00197 0.00102 0.00299 -2.47437 D158 0.45001 0.00002 -0.00018 0.00009 -0.00009 0.44993 D159 0.14752 0.00002 -0.00013 0.00043 0.00030 0.14782 D160 1.70712 -0.00002 -0.00064 0.00019 -0.00044 1.70667 D161 0.58675 0.00000 -0.00009 -0.00024 -0.00032 0.58643 D162 -2.24738 -0.00001 0.00065 -0.00006 0.00059 -2.24679 D163 2.41772 0.00000 -0.00053 -0.00040 -0.00092 2.41680 D164 -0.41642 -0.00002 0.00021 -0.00022 0.00000 -0.41642 D165 -0.17937 -0.00002 0.00002 -0.00056 -0.00055 -0.17992 D166 -1.72726 0.00000 0.00012 -0.00054 -0.00041 -1.72767 D167 -1.26628 0.00002 0.00133 0.00060 0.00193 -1.26435 D168 1.65811 0.00004 0.00073 0.00015 0.00089 1.65899 D169 1.19740 -0.00002 0.00071 0.00004 0.00075 1.19815 D170 -1.65754 -0.00003 0.00060 -0.00024 0.00036 -1.65717 D171 -1.19751 0.00003 0.00064 0.00041 0.00105 -1.19646 D172 1.65704 0.00004 -0.00017 0.00020 0.00003 1.65707 D173 1.25535 -0.00003 -0.00260 -0.00083 -0.00343 1.25192 D174 -1.66765 -0.00003 -0.00071 -0.00010 -0.00081 -1.66845 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.086109 0.001800 NO RMS Displacement 0.011836 0.001200 NO Predicted change in Energy=-3.551752D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.446705 -0.291446 -1.778337 2 16 0 -4.679096 -0.619409 -4.383184 3 52 0 -3.112327 0.134488 4.212406 4 6 0 -4.594118 1.112582 -5.163751 5 48 0 -0.872624 -0.018373 2.384359 6 6 0 -3.416592 1.207918 -6.142364 7 48 0 -4.734600 2.431945 3.554201 8 6 0 -3.409709 2.528206 -6.887370 9 48 0 -4.766696 -2.213431 3.888409 10 8 0 -2.227008 2.697718 -7.594763 11 52 0 -2.334612 -0.307125 -2.095428 12 8 0 -4.315999 3.373640 -6.908457 13 52 0 -6.573246 2.376386 -1.316947 14 52 0 -6.625741 -2.835118 -0.931802 15 1 0 -5.550061 1.259235 -5.676833 16 52 0 0.565263 2.216809 1.222257 17 1 0 -4.521588 1.862953 -4.373000 18 52 0 0.521072 -2.396779 1.499588 19 1 0 -2.457511 1.089667 -5.625381 20 48 0 -1.030654 -2.615378 -0.990516 21 1 0 -3.463783 0.401952 -6.887185 22 48 0 -0.967951 2.083613 -1.273015 23 1 0 -2.233050 3.548589 -8.090845 24 52 0 -7.578679 2.809591 3.837459 25 52 0 -3.886495 4.935462 2.389216 26 52 0 -3.946495 -4.863203 3.088857 27 52 0 -7.615500 -2.498904 4.237185 28 48 0 -4.425993 4.035562 -0.371453 29 48 0 -8.138104 1.984381 1.061680 30 48 0 -8.167765 -2.089635 1.369473 31 48 0 -4.494284 -4.370042 0.226985 32 48 0 -1.332758 4.387748 1.228767 33 48 0 -1.395679 -4.522668 1.840673 34 52 0 -1.935738 4.748085 -1.690264 35 52 0 -2.021833 -5.301559 -0.983746 36 48 0 -8.672764 0.157772 3.971651 37 52 0 -10.191579 -0.020231 1.419476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.735326 0.000000 3 Te 6.443582 8.769681 0.000000 4 C 3.762875 1.901657 9.542782 0.000000 5 Cd 6.190704 7.787818 2.895063 8.491321 0.000000 6 C 5.041248 2.833330 10.414706 1.534060 8.982236 7 Cd 6.029918 8.503877 2.888479 8.818341 4.720958 8 C 6.180777 4.217792 11.358845 2.525406 9.944185 9 Cd 6.022329 8.424240 2.890439 9.645400 4.716380 10 O 7.289195 5.227840 12.114586 3.745088 10.430454 11 Te 3.128244 3.290585 6.370921 4.066391 4.721152 12 O 6.405426 4.738490 11.645366 2.869448 10.474684 13 Te 2.932457 4.686619 6.897668 4.506889 7.206360 14 Te 2.928654 4.539914 6.901124 6.133613 7.213136 15 H 4.196852 2.441600 10.247178 1.094800 9.407099 16 Te 7.172076 8.183423 5.177038 8.283697 2.900696 17 H 3.497077 2.487375 8.870333 1.092522 7.906720 18 Te 7.126821 8.050329 5.193100 9.103893 2.895173 19 H 5.063842 3.065850 9.905716 2.186027 8.239876 20 Cd 5.052012 5.367049 6.242237 6.634143 4.261360 21 H 5.523868 2.964826 11.108375 2.180110 9.635990 22 Cd 5.094653 5.545455 6.203812 5.406460 4.219457 23 H 8.057369 6.091150 12.798406 4.480698 11.149164 24 Te 6.760097 9.367208 5.219681 9.633754 7.421594 25 Te 6.864643 8.794897 5.193527 8.494848 5.798614 26 Te 6.844061 8.624261 5.189905 10.209552 5.780777 27 Te 6.764839 9.298695 5.216697 10.514237 7.419728 28 Cd 4.663065 6.150350 6.160833 5.615888 6.054364 29 Cd 4.526447 6.956365 6.213503 7.216361 7.651647 30 Cd 4.532809 6.886613 6.211799 8.106057 7.651091 31 Cd 4.643637 5.946012 6.171238 7.689549 6.058688 32 Cd 6.918243 8.231864 5.491739 7.888438 4.578321 33 Cd 6.885585 8.046903 5.501009 9.541908 4.567039 34 Te 6.142599 6.602108 7.583611 5.687616 6.360180 35 Te 6.120649 6.367083 7.598669 8.076527 6.369997 36 Cd 6.608450 9.292828 5.565695 10.050004 7.961953 37 Te 5.728298 8.026041 7.611847 8.715143 9.368774 6 7 8 9 10 6 C 0.000000 7 Cd 9.861986 0.000000 8 C 1.515995 10.525730 0.000000 9 Cd 10.683858 4.657493 11.850820 0.000000 10 O 2.396681 11.430575 1.388496 12.744906 0.000000 11 Te 4.454630 6.721663 5.670771 6.734637 6.267643 12 O 2.467019 10.513288 1.239583 12.165147 2.300385 13 Te 5.883403 5.206898 6.407856 7.171177 7.642251 14 Te 7.334489 7.172349 8.635791 5.203554 9.713710 15 H 2.184271 9.340889 2.767091 10.206220 4.097606 16 Te 8.432715 5.794203 9.036782 7.427327 9.261096 17 H 2.186490 7.950449 2.828585 9.215631 4.042486 18 Te 9.321935 7.426984 10.490356 5.805220 10.780216 19 H 1.095943 9.552569 2.137449 10.332231 2.552925 20 Cd 6.844840 7.736222 8.178584 6.158204 8.560159 21 H 1.098438 10.712534 2.126941 11.164732 2.702002 22 Cd 5.520258 6.132780 6.138471 7.715915 6.475094 23 H 3.267429 11.962932 1.968263 13.532286 0.984944 24 Te 10.930928 2.882992 11.510059 5.756787 12.623336 25 Te 9.322191 2.888611 9.595689 7.357242 10.365386 26 Te 11.061408 7.352336 12.427637 2.886747 13.200905 27 Te 11.794337 5.751462 12.911864 2.884237 14.001275 28 Cd 6.505219 4.251774 6.764771 7.570497 7.668218 29 Cd 8.648343 4.242265 9.265035 6.080988 10.506375 30 Cd 9.480253 6.083120 10.589571 4.234104 11.771528 31 Cd 8.534850 7.575958 9.968760 4.258075 10.783020 32 Cd 8.293808 4.561287 8.581567 7.901974 9.028320 33 Cd 10.032576 7.902607 11.399555 4.570509 11.910186 34 Te 5.877662 6.379854 5.840408 9.359414 6.257152 35 Te 8.421994 9.367985 9.903746 6.388169 10.379599 36 Cd 11.446548 4.566757 12.297847 4.570219 13.482620 37 Te 10.226936 6.352074 11.022340 6.350993 12.331997 11 12 13 14 15 11 Te 0.000000 12 O 6.374886 0.000000 13 Te 5.076739 6.111846 0.000000 14 Te 5.114543 8.922106 5.225980 0.000000 15 H 5.061527 2.740532 4.615576 6.358941 0.000000 16 Te 5.078047 9.553717 7.578346 9.048341 9.268850 17 H 3.831375 2.958545 3.716499 6.192024 1.766979 18 Te 5.044376 11.286728 9.002518 7.561794 10.085936 19 H 3.798250 3.211977 6.095697 7.403226 3.097622 20 Cd 2.872137 9.037912 7.466230 5.599707 7.576228 21 H 4.973807 3.091545 6.677927 7.479518 2.559774 22 Cd 2.873979 6.680704 5.613107 7.504727 6.408505 23 H 7.128946 2.401526 8.130009 10.549850 4.697995 24 Te 8.509601 11.244463 5.269390 7.450952 9.850921 25 Te 7.071428 9.437716 5.244344 8.883386 9.019049 26 Te 7.087512 12.958719 8.872575 5.239961 10.811706 27 Te 8.531919 13.023011 7.463453 5.273622 10.801731 28 Cd 5.119072 6.571352 2.873590 7.235961 6.092502 29 Cd 6.992772 8.947716 2.874077 5.430358 7.254748 30 Cd 7.014881 10.639906 5.450201 2.868702 8.229079 31 Cd 5.154132 10.531426 7.226347 2.870869 8.225478 32 Cd 5.839163 8.725970 6.163517 9.211597 8.675284 33 Cd 5.843397 12.141961 9.185571 6.155322 10.353849 34 Te 5.087083 5.897820 5.222145 8.948540 6.413123 35 Te 5.126210 10.752882 8.931809 5.223217 8.804400 36 Cd 8.786224 12.153187 6.107332 6.098487 10.200870 37 Te 8.612130 10.742219 5.130704 5.115398 8.575449 16 17 18 19 20 16 Te 0.000000 17 H 7.570216 0.000000 18 Te 4.622127 8.835215 0.000000 19 H 7.569529 2.535122 8.473043 0.000000 20 Cd 5.549176 6.609331 2.942152 6.102889 0.000000 21 H 9.235257 3.094286 9.697935 1.754333 7.056565 22 Cd 2.931701 4.720904 5.475256 4.706358 4.707893 23 H 9.815196 4.679867 11.615033 3.489297 9.479183 24 Te 8.574058 8.812126 9.908476 10.896322 9.778357 25 Te 5.345187 7.454610 8.601154 9.003660 8.751777 26 Te 8.600391 10.062366 5.344921 10.657940 5.495100 27 Te 9.912246 10.135747 8.585375 11.694139 8.408485 28 Cd 5.546207 4.554311 8.327620 6.336953 7.493102 29 Cd 8.707951 6.529141 9.714302 8.819662 8.711208 30 Cd 9.738219 7.867245 8.695238 9.573032 7.535536 31 Cd 8.365177 7.746665 5.537787 8.258756 4.069138 32 Cd 2.883662 6.922645 7.038455 7.689067 7.352569 33 Cd 7.046153 9.442308 2.882651 9.400412 3.433166 34 Te 4.598386 4.712503 8.201229 5.398280 7.451807 35 Te 8.251386 8.310598 4.590322 7.910901 2.863223 36 Cd 9.855960 9.474867 9.857152 11.471740 9.524458 37 Te 10.988763 8.321535 10.973391 10.520346 9.821680 21 22 23 24 25 21 H 0.000000 22 Cd 6.369934 0.000000 23 H 3.586756 7.087272 0.000000 24 Te 11.736571 8.387235 13.092223 0.000000 25 Te 10.333587 5.482962 10.699952 4.499885 0.000000 26 Te 11.290540 8.726735 14.095385 8.522027 9.823795 27 Te 12.223066 9.775053 14.748670 5.323650 8.519992 28 Cd 7.522216 4.071974 8.039599 5.399757 2.953332 29 Cd 9.356166 7.541336 11.003869 2.949385 5.342978 30 Cd 9.823842 8.731326 12.510317 5.517281 8.289821 31 Cd 8.628168 7.505643 11.704879 8.607911 9.572724 32 Cd 9.289592 3.420678 9.400525 6.950352 2.858007 33 Cd 10.232519 7.315801 12.825031 9.796870 9.795983 34 Te 6.944911 2.865331 6.518790 8.133650 4.525783 35 Te 8.334258 7.465595 11.352558 10.950493 10.938484 36 Cd 12.046055 9.517328 14.087987 2.871789 6.945416 37 Te 10.697762 9.836208 12.904297 4.547723 8.077957 26 27 28 29 30 26 Te 0.000000 27 Te 4.513332 0.000000 28 Cd 9.559900 8.608818 0.000000 29 Cd 8.280607 5.518767 4.476716 0.000000 30 Cd 5.335549 2.948944 7.385779 4.085734 0.000000 31 Cd 2.955265 5.415242 8.427157 7.372437 4.472135 32 Cd 9.791407 9.795376 3.500405 7.219199 9.417729 33 Cd 2.860173 6.965993 9.344496 9.402596 7.211299 34 Te 10.920623 10.950488 2.906599 7.326705 9.744464 35 Te 4.525767 8.148748 9.661093 9.730235 7.323017 36 Cd 6.951772 2.871627 7.206586 3.477110 3.475225 37 Te 8.077270 4.551867 7.273162 2.891928 2.894954 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.364705 0.000000 33 Cd 3.496947 8.931624 0.000000 34 Te 9.662414 3.002360 9.935091 0.000000 35 Te 2.906305 9.962565 2.996011 10.074816 0.000000 36 Cd 7.209945 8.904594 8.910867 9.925511 9.929508 37 Te 7.266502 9.896735 9.890258 10.028272 10.020611 36 37 36 Cd 0.000000 37 Te 2.975245 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.174419 -0.197275 2.929916 2 16 0 1.615214 0.916805 4.970735 3 52 0 -0.676271 0.068995 -3.451712 4 6 0 3.086636 -0.238375 5.312462 5 48 0 1.489031 1.861315 -2.758566 6 6 0 4.341605 0.572312 5.660571 7 48 0 -0.018609 -2.609380 -2.593163 8 6 0 5.491524 -0.322741 6.078672 9 48 0 -3.064559 0.869368 -2.033927 10 8 0 6.676622 0.394881 6.170759 11 52 0 2.328059 1.817806 1.887230 12 8 0 5.435187 -1.535171 6.330480 13 52 0 0.891930 -3.010570 2.517781 14 52 0 -2.540436 0.880271 3.143152 15 1 0 2.781274 -0.876387 6.148095 16 52 0 4.319783 1.228278 -2.746564 17 1 0 3.251208 -0.881502 4.444760 18 52 0 1.310659 4.683462 -2.137524 19 1 0 4.664891 1.190035 4.814997 20 48 0 1.260370 4.238952 0.770421 21 1 0 4.138883 1.267114 6.486839 22 48 0 4.336720 0.730938 0.142595 23 1 0 7.417895 -0.186198 6.458816 24 52 0 -1.758805 -4.727444 -1.700324 25 52 0 2.596092 -3.817757 -2.375829 26 52 0 -3.821499 3.525716 -1.194783 27 52 0 -5.247478 -0.754806 -1.076982 28 48 0 2.900907 -3.065926 0.463890 29 48 0 -1.414033 -4.042976 1.147747 30 48 0 -4.092784 -0.995198 1.625824 31 48 0 -2.614482 3.223214 1.485738 32 48 0 4.427592 -1.624067 -2.336665 33 48 0 -1.402996 5.052020 -1.237570 34 52 0 5.541539 -1.851469 0.442107 35 52 0 -1.051548 5.666271 1.673660 36 48 0 -4.172359 -3.409706 -0.872376 37 52 0 -4.148811 -3.855449 2.069195 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109469 0.0105900 0.0082121 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3385.2965895770 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13236 LenP2D= 33024. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44879635 A.U. after 12 cycles Convg = 0.7016D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13236 LenP2D= 33024. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000110521 -0.000007258 -0.000059429 2 16 0.000005088 0.000055182 -0.000034172 3 52 -0.000035411 -0.000020393 0.000082638 4 6 -0.000017763 -0.000099636 -0.000002452 5 48 -0.000105946 0.000021445 -0.000015834 6 6 0.000006651 0.000045416 0.000000583 7 48 -0.000016705 0.000030272 -0.000066638 8 6 -0.000026148 -0.000008958 -0.000001340 9 48 -0.000001405 -0.000019818 -0.000022956 10 8 0.000016585 -0.000015519 0.000009202 11 52 0.000071952 -0.000026734 -0.000125962 12 8 0.000009963 -0.000016036 0.000001284 13 52 0.000003392 -0.000063601 0.000065330 14 52 0.000010855 0.000088462 0.000040710 15 1 -0.000005788 0.000027062 0.000009111 16 52 0.000026560 0.000012317 -0.000005564 17 1 -0.000001052 0.000022594 0.000021481 18 52 0.000025223 -0.000043339 -0.000024466 19 1 0.000005556 0.000003114 0.000003430 20 48 -0.000047371 0.000023195 0.000045153 21 1 0.000006886 -0.000010958 -0.000030974 22 48 -0.000053009 -0.000014075 0.000041267 23 1 -0.000002911 0.000004670 -0.000005752 24 52 -0.000012769 -0.000029370 0.000031303 25 52 0.000051035 -0.000000182 0.000031285 26 52 0.000048122 -0.000001027 0.000027810 27 52 -0.000003414 0.000032606 0.000019497 28 48 -0.000030904 -0.000007359 0.000035965 29 48 0.000005971 -0.000012544 -0.000036986 30 48 -0.000019505 0.000015242 -0.000026362 31 48 -0.000007143 0.000005105 0.000008651 32 48 -0.000002255 0.000031124 -0.000057272 33 48 -0.000007324 -0.000010769 -0.000032009 34 52 -0.000004966 -0.000016756 0.000016864 35 52 -0.000007198 0.000016329 0.000027057 36 48 0.000008489 -0.000002663 -0.000010255 37 52 -0.000003863 -0.000007139 0.000039799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125962 RMS 0.000035738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077522 RMS 0.000022312 Search for a local minimum. Step number 47 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 DE= -6.99D-06 DEPred=-3.55D-06 R= 1.97D+00 SS= 1.41D+00 RLast= 6.74D-02 DXNew= 4.8468D+00 2.0217D-01 Trust test= 1.97D+00 RLast= 6.74D-02 DXMaxT set to 2.88D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00096 0.00168 0.00247 0.00295 0.00522 Eigenvalues --- 0.00634 0.00843 0.00916 0.01079 0.01218 Eigenvalues --- 0.01395 0.01418 0.01575 0.01753 0.01916 Eigenvalues --- 0.01932 0.01982 0.02165 0.02469 0.02531 Eigenvalues --- 0.02886 0.03231 0.03675 0.03795 0.04055 Eigenvalues --- 0.04314 0.04554 0.04742 0.04840 0.05061 Eigenvalues --- 0.05109 0.05210 0.05379 0.05718 0.06010 Eigenvalues --- 0.06091 0.06205 0.06374 0.06392 0.06560 Eigenvalues --- 0.06626 0.06654 0.06772 0.06961 0.06995 Eigenvalues --- 0.07175 0.07227 0.07307 0.07386 0.07455 Eigenvalues --- 0.07543 0.07622 0.07640 0.07747 0.07785 Eigenvalues --- 0.07889 0.08062 0.08261 0.08302 0.08397 Eigenvalues --- 0.08441 0.08627 0.08834 0.09002 0.09117 Eigenvalues --- 0.09232 0.09406 0.09706 0.09899 0.10193 Eigenvalues --- 0.10227 0.11168 0.11386 0.11620 0.11951 Eigenvalues --- 0.11985 0.12109 0.12930 0.13249 0.13395 Eigenvalues --- 0.14050 0.14526 0.15210 0.15530 0.15868 Eigenvalues --- 0.16718 0.17051 0.18291 0.19411 0.20117 Eigenvalues --- 0.21788 0.22510 0.22752 0.24462 0.25674 Eigenvalues --- 0.26436 0.28817 0.30076 0.36381 0.37222 Eigenvalues --- 0.37278 0.37587 0.47503 0.54563 0.82909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-6.57897752D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63397 -0.59264 -0.15127 0.08509 0.02484 Iteration 1 RMS(Cart)= 0.00842286 RMS(Int)= 0.00003010 Iteration 2 RMS(Cart)= 0.00004563 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.16902 0.00003 -0.00045 0.00065 0.00020 5.16921 R2 12.17660 0.00001 0.00317 -0.00218 0.00099 12.17759 R3 5.91152 -0.00004 -0.00317 -0.00167 -0.00484 5.90669 R4 5.54154 -0.00002 -0.00035 -0.00023 -0.00059 5.54096 R5 5.53435 -0.00003 0.00034 0.00016 0.00050 5.53485 R6 3.59361 -0.00004 0.00041 -0.00012 0.00030 3.59391 R7 5.47088 0.00001 -0.00034 -0.00024 -0.00058 5.47030 R8 5.45843 0.00000 0.00045 0.00012 0.00056 5.45900 R9 5.46214 -0.00002 0.00024 -0.00011 0.00013 5.46227 R10 2.89895 0.00003 -0.00030 0.00021 -0.00009 2.89886 R11 2.06887 0.00000 -0.00002 0.00003 0.00001 2.06888 R12 2.06457 0.00003 -0.00016 0.00008 -0.00008 2.06448 R13 5.48152 0.00004 -0.00016 0.00015 -0.00001 5.48151 R14 5.47108 0.00006 -0.00097 0.00020 -0.00077 5.47031 R15 2.86482 -0.00003 0.00000 -0.00016 -0.00016 2.86466 R16 2.07103 0.00001 0.00031 -0.00001 0.00030 2.07133 R17 2.07575 0.00003 -0.00032 0.00009 -0.00022 2.07552 R18 5.44806 0.00000 -0.00063 -0.00005 -0.00068 5.44738 R19 5.45868 0.00000 0.00037 -0.00001 0.00036 5.45904 R20 2.62388 0.00001 0.00014 0.00000 0.00014 2.62402 R21 2.34247 -0.00002 -0.00001 -0.00003 -0.00004 2.34243 R22 5.45516 -0.00001 0.00082 0.00006 0.00088 5.45604 R23 5.45042 -0.00001 0.00054 -0.00001 0.00053 5.45095 R24 1.86127 0.00001 -0.00008 0.00003 -0.00005 1.86122 R25 5.42755 -0.00003 0.00062 -0.00006 0.00056 5.42811 R26 5.43103 -0.00003 0.00058 0.00001 0.00060 5.43163 R27 5.43030 -0.00002 0.00019 -0.00031 -0.00012 5.43018 R28 5.43122 0.00000 0.00031 -0.00008 0.00022 5.43144 R29 5.42106 0.00001 -0.00068 -0.00006 -0.00074 5.42032 R30 5.42516 0.00000 -0.00050 -0.00015 -0.00065 5.42450 R31 5.54011 -0.00002 -0.00047 -0.00007 -0.00055 5.53957 R32 5.44933 0.00001 0.00009 -0.00007 0.00002 5.44935 R33 5.55986 -0.00003 -0.00017 -0.00025 -0.00042 5.55944 R34 5.44742 -0.00001 -0.00024 -0.00012 -0.00036 5.44706 R35 5.41071 -0.00002 0.00047 -0.00002 0.00046 5.41116 R36 5.41469 -0.00001 0.00035 0.00018 0.00053 5.41522 R37 5.57353 0.00001 -0.00046 0.00001 -0.00045 5.57308 R38 5.42689 -0.00002 0.00074 -0.00007 0.00066 5.42756 R39 5.58099 -0.00002 -0.00001 -0.00002 -0.00003 5.58096 R40 5.40085 0.00000 0.00039 0.00006 0.00045 5.40131 R41 5.58464 0.00000 0.00011 -0.00018 -0.00007 5.58457 R42 5.40494 -0.00001 0.00051 0.00006 0.00058 5.40552 R43 5.57270 0.00001 -0.00022 0.00002 -0.00020 5.57249 R44 5.42659 -0.00002 0.00070 -0.00014 0.00056 5.42715 R45 5.49268 0.00000 0.00019 -0.00011 0.00008 5.49275 R46 5.46495 -0.00001 0.00008 -0.00007 0.00001 5.46496 R47 5.47067 -0.00002 0.00021 -0.00017 0.00004 5.47071 R48 5.49212 -0.00001 -0.00029 -0.00023 -0.00052 5.49160 A1 2.48427 0.00003 0.00290 0.00166 0.00455 2.48883 A2 1.18499 -0.00001 0.00102 0.00019 0.00120 1.18619 A3 1.94628 0.00003 0.00142 0.00044 0.00186 1.94813 A4 1.85887 0.00004 -0.00191 -0.00084 -0.00274 1.85613 A5 1.30172 0.00004 0.00207 0.00153 0.00361 1.30533 A6 1.50350 -0.00003 -0.00024 -0.00009 -0.00033 1.50317 A7 1.50527 -0.00003 -0.00116 -0.00027 -0.00143 1.50384 A8 1.98525 0.00004 0.00100 0.00079 0.00180 1.98705 A9 2.01026 0.00003 0.00004 0.00044 0.00050 2.01076 A10 2.20189 -0.00008 -0.00091 -0.00081 -0.00171 2.20018 A11 1.86944 0.00005 0.00070 0.00069 0.00139 1.87083 A12 1.25531 -0.00004 -0.00103 -0.00038 -0.00141 1.25390 A13 1.19958 0.00001 -0.00042 0.00022 -0.00020 1.19938 A14 1.19688 0.00002 -0.00035 0.00043 0.00008 1.19696 A15 1.90986 -0.00002 -0.00046 -0.00005 -0.00051 1.90935 A16 1.90617 -0.00001 -0.00099 -0.00008 -0.00107 1.90510 A17 1.87454 0.00003 -0.00041 0.00040 -0.00001 1.87453 A18 1.93130 -0.00001 -0.00019 0.00002 -0.00017 1.93113 A19 1.84975 0.00001 -0.00047 -0.00001 -0.00048 1.84927 A20 1.90861 0.00000 0.00003 -0.00006 -0.00003 1.90858 A21 1.94222 0.00001 0.00036 0.00006 0.00042 1.94264 A22 1.94774 0.00000 0.00023 0.00010 0.00033 1.94807 A23 1.88091 -0.00001 0.00000 -0.00011 -0.00011 1.88080 A24 2.20903 0.00001 0.00046 0.00016 0.00063 2.20966 A25 2.22529 0.00000 0.00079 0.00025 0.00104 2.22633 A26 1.84623 -0.00002 -0.00120 -0.00040 -0.00160 1.84464 A27 1.95099 0.00003 0.00015 0.00007 0.00022 1.95122 A28 1.94346 -0.00001 -0.00042 0.00001 -0.00041 1.94306 A29 1.93262 0.00001 0.00089 0.00014 0.00103 1.93365 A30 1.89844 0.00000 -0.00071 -0.00007 -0.00078 1.89766 A31 1.88177 -0.00002 0.00067 -0.00022 0.00045 1.88222 A32 1.85281 0.00000 -0.00061 0.00006 -0.00055 1.85226 A33 2.25991 -0.00003 0.00002 -0.00029 -0.00026 2.25965 A34 2.23490 0.00000 -0.00021 -0.00017 -0.00039 2.23451 A35 1.78824 0.00004 0.00020 0.00046 0.00067 1.78891 A36 1.93966 -0.00002 -0.00021 -0.00007 -0.00028 1.93938 A37 2.21308 0.00001 0.00026 -0.00001 0.00024 2.21332 A38 2.13038 0.00002 -0.00004 0.00009 0.00005 2.13043 A39 2.23197 0.00000 0.00027 -0.00008 0.00019 2.23217 A40 2.25515 -0.00002 0.00020 -0.00025 -0.00005 2.25510 A41 1.79597 0.00002 -0.00045 0.00033 -0.00012 1.79585 A42 1.93568 0.00000 0.00001 -0.00005 -0.00004 1.93564 A43 2.00060 -0.00003 -0.00152 -0.00130 -0.00283 1.99777 A44 2.02628 -0.00004 -0.00174 -0.00141 -0.00315 2.02313 A45 1.92044 0.00001 -0.00068 -0.00032 -0.00102 1.91942 A46 1.86502 -0.00001 0.00013 0.00009 0.00022 1.86524 A47 1.78779 0.00005 0.00046 0.00037 0.00084 1.78863 A48 1.78574 -0.00001 -0.00017 0.00003 -0.00013 1.78561 A49 1.79525 0.00005 0.00121 0.00060 0.00181 1.79706 A50 1.85683 0.00000 0.00146 0.00046 0.00191 1.85874 A51 1.78670 -0.00001 0.00052 -0.00020 0.00032 1.78702 A52 1.61755 0.00000 0.00095 -0.00002 0.00093 1.61848 A53 1.82651 0.00002 0.00005 0.00011 0.00016 1.82668 A54 1.25760 0.00001 0.00026 0.00014 0.00040 1.25800 A55 1.63664 0.00000 0.00091 -0.00007 0.00084 1.63748 A56 1.82306 0.00000 0.00009 0.00006 0.00015 1.82321 A57 1.26050 0.00001 0.00049 0.00011 0.00061 1.26111 A58 2.10056 0.00001 0.00074 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A77 2.25551 -0.00002 -0.00082 -0.00063 -0.00145 2.25406 A78 1.76494 -0.00002 0.00012 0.00007 0.00019 1.76513 A79 2.26200 0.00000 -0.00031 -0.00013 -0.00044 2.26156 A80 2.19389 0.00003 0.00031 0.00024 0.00055 2.19444 A81 1.78461 -0.00003 0.00008 -0.00005 0.00003 1.78464 A82 2.26969 0.00000 -0.00084 -0.00008 -0.00092 2.26877 A83 2.18389 0.00002 0.00029 0.00004 0.00033 2.18422 A84 1.78578 -0.00002 0.00039 0.00000 0.00038 1.78616 A85 2.23664 0.00003 -0.00006 0.00056 0.00050 2.23714 A86 2.25858 -0.00001 -0.00094 -0.00081 -0.00175 2.25683 A87 1.76425 -0.00002 0.00067 0.00004 0.00072 1.76496 A88 2.39398 -0.00005 -0.00024 -0.00030 -0.00054 2.39345 A89 2.39271 -0.00003 -0.00017 -0.00026 -0.00043 2.39228 A90 1.56615 0.00001 -0.00023 -0.00004 -0.00027 1.56588 A91 1.56558 0.00000 -0.00040 -0.00007 -0.00047 1.56511 A92 2.37221 -0.00001 0.00003 0.00008 0.00012 2.37232 A93 1.56776 -0.00003 -0.00034 -0.00027 -0.00061 1.56715 D1 -1.69494 0.00000 -0.00504 -0.00056 -0.00561 -1.70055 D2 -1.60380 0.00000 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-0.00057 1.68450 D76 0.41793 0.00001 -0.00094 -0.00046 -0.00141 0.41652 D77 -1.53092 0.00000 0.00061 -0.00015 0.00047 -1.53046 D78 -2.79807 -0.00001 -0.00012 -0.00025 -0.00037 -2.79844 D79 2.96462 -0.00001 0.01395 -0.00144 0.01251 2.97713 D80 -0.18932 -0.00001 0.01476 -0.00135 0.01341 -0.17592 D81 0.81150 -0.00001 0.01488 -0.00146 0.01342 0.82492 D82 -2.34245 -0.00001 0.01569 -0.00137 0.01432 -2.32812 D83 -1.19051 0.00001 0.01560 -0.00137 0.01423 -1.17628 D84 1.93872 0.00001 0.01641 -0.00128 0.01513 1.95385 D85 -1.65079 0.00000 -0.00037 0.00022 -0.00015 -1.65094 D86 -0.36556 -0.00001 -0.00046 0.00030 -0.00016 -0.36572 D87 1.47432 0.00002 0.00045 0.00038 0.00082 1.47515 D88 2.75955 0.00000 0.00036 0.00046 0.00082 2.76037 D89 1.61751 0.00002 0.00131 0.00043 0.00174 1.61926 D90 0.31908 0.00004 0.00175 0.00055 0.00229 0.32138 D91 -1.50793 0.00001 0.00051 0.00027 0.00078 -1.50715 D92 -2.80636 0.00002 0.00094 0.00039 0.00133 -2.80503 D93 3.12312 0.00000 0.00129 0.00017 0.00146 3.12458 D94 -0.00679 0.00000 0.00052 0.00009 0.00060 -0.00619 D95 -1.62260 -0.00001 -0.00149 -0.00030 -0.00180 -1.62439 D96 -0.32605 -0.00002 -0.00234 -0.00050 -0.00284 -0.32890 D97 1.50559 0.00000 0.00024 -0.00032 -0.00009 1.50550 D98 2.80213 -0.00002 -0.00062 -0.00052 -0.00114 2.80100 D99 1.66080 -0.00001 0.00059 -0.00034 0.00024 1.66105 D100 0.37743 0.00000 0.00112 -0.00041 0.00070 0.37814 D101 -1.46713 -0.00002 -0.00117 -0.00033 -0.00150 -1.46863 D102 -2.75050 0.00000 -0.00064 -0.00040 -0.00104 -2.75154 D103 -1.86565 0.00002 0.00119 0.00061 0.00180 -1.86385 D104 0.62974 0.00002 0.00341 0.00267 0.00608 0.63582 D105 0.45593 -0.00006 -0.00338 -0.00292 -0.00630 0.44963 D106 2.95132 -0.00006 -0.00116 -0.00087 -0.00202 2.94930 D107 1.83738 -0.00001 -0.00108 -0.00071 -0.00178 1.83559 D108 -0.67117 -0.00001 -0.00301 -0.00251 -0.00552 -0.67669 D109 -0.47098 0.00005 0.00344 0.00282 0.00626 -0.46472 D110 -2.97953 0.00005 0.00151 0.00102 0.00252 -2.97701 D111 -1.80508 -0.00003 0.00031 0.00035 0.00067 -1.80441 D112 1.06231 -0.00003 -0.00049 -0.00059 -0.00108 1.06123 D113 0.06666 0.00001 0.00080 0.00080 0.00161 0.06826 D114 2.93404 0.00002 0.00000 -0.00014 -0.00014 2.93390 D115 1.82953 0.00000 0.00004 0.00000 0.00004 1.82957 D116 -0.94578 -0.00001 -0.00031 -0.00026 -0.00058 -0.94636 D117 -0.10106 0.00000 -0.00020 -0.00023 -0.00042 -0.10148 D118 -2.87637 -0.00002 -0.00055 -0.00049 -0.00104 -2.87741 D119 -1.81857 0.00000 -0.00064 0.00019 -0.00044 -1.81901 D120 0.95202 0.00001 -0.00124 0.00003 -0.00121 0.95081 D121 0.10591 0.00001 0.00149 0.00081 0.00229 0.10821 D122 2.87650 0.00002 0.00089 0.00064 0.00153 2.87803 D123 1.80617 0.00003 -0.00018 -0.00056 -0.00074 1.80544 D124 -1.05806 0.00003 0.00160 0.00064 0.00224 -1.05582 D125 -0.07143 -0.00002 -0.00217 -0.00128 -0.00345 -0.07488 D126 -2.93567 -0.00002 -0.00038 -0.00008 -0.00047 -2.93614 D127 -0.37925 -0.00004 -0.00221 -0.00155 -0.00376 -0.38302 D128 2.23570 -0.00003 -0.00039 0.00000 -0.00039 2.23531 D129 -2.20378 -0.00006 -0.00195 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-0.00036 -0.00035 0.17391 D148 1.72735 -0.00001 0.00018 -0.00059 -0.00040 1.72695 D149 0.64927 -0.00003 -0.00100 -0.00104 -0.00204 0.64723 D150 -2.27690 -0.00003 -0.00022 -0.00019 -0.00041 -2.27730 D151 2.47680 0.00002 -0.00085 -0.00069 -0.00154 2.47526 D152 -0.44937 0.00002 -0.00008 0.00016 0.00009 -0.44928 D153 -0.15148 -0.00003 -0.00014 -0.00032 -0.00046 -0.15194 D154 -1.70919 0.00002 0.00030 0.00010 0.00040 -1.70879 D155 -0.64232 0.00003 0.00146 0.00123 0.00269 -0.63963 D156 2.28198 0.00003 -0.00012 0.00015 0.00003 2.28201 D157 -2.47437 -0.00001 0.00173 0.00092 0.00265 -2.47172 D158 0.44993 0.00000 0.00015 -0.00016 -0.00001 0.44992 D159 0.14782 0.00002 0.00039 0.00039 0.00079 0.14861 D160 1.70667 -0.00001 -0.00028 -0.00008 -0.00036 1.70631 D161 0.58643 -0.00002 -0.00025 -0.00041 -0.00065 0.58578 D162 -2.24679 -0.00003 0.00021 -0.00028 -0.00007 -2.24686 D163 2.41680 0.00000 -0.00066 -0.00026 -0.00092 2.41588 D164 -0.41642 -0.00001 -0.00021 -0.00013 -0.00034 -0.41676 D165 -0.17992 -0.00001 -0.00024 0.00042 0.00018 -0.17974 D166 -1.72767 0.00001 -0.00006 0.00057 0.00051 -1.72716 D167 -1.26435 0.00002 0.00106 0.00068 0.00175 -1.26260 D168 1.65899 0.00003 0.00052 0.00000 0.00053 1.65952 D169 1.19815 -0.00003 0.00020 -0.00003 0.00017 1.19832 D170 -1.65717 -0.00004 0.00000 -0.00020 -0.00020 -1.65737 D171 -1.19646 0.00003 0.00097 0.00034 0.00131 -1.19515 D172 1.65707 0.00004 0.00028 0.00019 0.00047 1.65754 D173 1.25192 -0.00002 -0.00205 -0.00097 -0.00302 1.24890 D174 -1.66845 -0.00004 -0.00061 -0.00012 -0.00073 -1.66918 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.061340 0.001800 NO RMS Displacement 0.008410 0.001200 NO Predicted change in Energy=-2.433507D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.437152 -0.284193 -1.776412 2 16 0 -4.676241 -0.615371 -4.382925 3 52 0 -3.116149 0.130865 4.220849 4 6 0 -4.592653 1.114718 -5.168230 5 48 0 -0.875143 -0.020003 2.394717 6 6 0 -3.420044 1.205587 -6.153078 7 48 0 -4.737153 2.429562 3.562535 8 6 0 -3.413563 2.524464 -6.900412 9 48 0 -4.769670 -2.216642 3.889024 10 8 0 -2.240711 2.682109 -7.626838 11 52 0 -2.328034 -0.301279 -2.097345 12 8 0 -4.312109 3.378322 -6.907988 13 52 0 -6.566349 2.381472 -1.310978 14 52 0 -6.618125 -2.828223 -0.932743 15 1 0 -5.551226 1.261164 -5.676450 16 52 0 0.564857 2.215267 1.235419 17 1 0 -4.515168 1.866871 -4.379707 18 52 0 0.519194 -2.395640 1.504870 19 1 0 -2.458596 1.086935 -5.640260 20 48 0 -1.030219 -2.610626 -0.986727 21 1 0 -3.471313 0.398138 -6.895845 22 48 0 -0.965676 2.087621 -1.261450 23 1 0 -2.246484 3.532724 -8.123304 24 52 0 -7.581382 2.806479 3.841559 25 52 0 -3.885168 4.935203 2.404494 26 52 0 -3.947501 -4.866179 3.089038 27 52 0 -7.619200 -2.503339 4.233174 28 48 0 -4.422329 4.040638 -0.358345 29 48 0 -8.135998 1.985150 1.063917 30 48 0 -8.166530 -2.088088 1.365487 31 48 0 -4.492034 -4.368997 0.227280 32 48 0 -1.330770 4.388303 1.244524 33 48 0 -1.396007 -4.523264 1.842194 34 52 0 -1.930579 4.754195 -1.673859 35 52 0 -2.019056 -5.297933 -0.983692 36 48 0 -8.675840 0.154163 3.970253 37 52 0 -10.190880 -0.019171 1.415258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.735430 0.000000 3 Te 6.444103 8.775859 0.000000 4 C 3.764912 1.901814 9.555252 0.000000 5 Cd 6.187086 7.793539 2.894759 8.503272 0.000000 6 C 5.044142 2.833259 10.433874 1.534012 9.002410 7 Cd 6.029828 8.509152 2.888778 8.830400 4.720094 8 C 6.183756 4.217897 11.379816 2.525488 9.965806 9 Cd 6.023043 8.426028 2.890507 9.652105 4.714395 10 O 7.296825 5.227633 12.150840 3.746078 10.468893 11 Te 3.125685 3.291901 6.381807 4.069874 4.729548 12 O 6.404125 4.739000 11.654498 2.868687 10.483400 13 Te 2.932147 4.689396 6.897117 4.514259 7.203407 14 Te 2.928919 4.535569 6.897793 6.130960 7.206937 15 H 4.196598 2.441350 10.254936 1.094805 9.415459 16 Te 7.165370 8.188248 5.177580 8.295651 2.900690 17 H 3.500611 2.487465 8.884849 1.092477 7.918516 18 Te 7.120609 8.051586 5.193793 9.109547 2.894763 19 H 5.067653 3.065402 9.929145 2.185814 8.263988 20 Cd 5.045488 5.367372 6.243855 6.637325 4.262574 21 H 5.526182 2.965437 11.125577 2.180720 9.655541 22 Cd 5.087709 5.551402 6.205565 5.418895 4.221117 23 H 8.064258 6.091047 12.833826 4.481487 11.186206 24 Te 6.761034 9.369687 5.219299 9.642139 7.419973 25 Te 6.865183 8.803621 5.193477 8.511334 5.797794 26 Te 6.847354 8.627321 5.190625 10.216155 5.779869 27 Te 6.767649 9.298527 5.216958 10.518399 7.418166 28 Cd 4.663148 6.159557 6.161287 5.632496 6.053981 29 Cd 4.527821 6.957063 6.213170 7.221676 7.649293 30 Cd 4.535975 6.884421 6.211537 8.106788 7.648569 31 Cd 4.646897 5.947910 6.171743 7.693684 6.057511 32 Cd 6.915247 8.239970 5.492892 7.904407 4.578613 33 Cd 6.884394 8.048831 5.502527 9.547326 4.566831 34 Te 6.139375 6.611349 7.584744 5.704652 6.360835 35 Te 6.119588 6.367244 7.600178 8.078108 6.370143 36 Cd 6.611007 9.293253 5.565384 10.055195 7.960121 37 Te 5.731922 8.024065 7.612205 8.715972 9.367085 6 7 8 9 10 6 C 0.000000 7 Cd 9.880588 0.000000 8 C 1.515911 10.546761 0.000000 9 Cd 10.694716 4.657775 11.862927 0.000000 10 O 2.396437 11.467261 1.388571 12.767477 0.000000 11 Te 4.462297 6.730200 5.677380 6.742909 6.283591 12 O 2.467073 10.522009 1.239563 12.169160 2.300467 13 Te 5.893035 5.205709 6.418900 7.170128 7.661045 14 Te 7.331524 7.168674 8.633282 5.200024 9.712694 15 H 2.184536 9.348087 2.768323 10.208049 4.096658 16 Te 8.455103 5.794195 9.061742 7.425673 9.307456 17 H 2.186649 7.965244 2.828412 9.225603 4.047422 18 Te 9.334377 7.426018 10.503464 5.804163 10.806882 19 H 1.096103 9.575276 2.136921 10.347074 2.557057 20 Cd 6.853169 7.735673 8.186644 6.157245 8.577260 21 H 1.098319 10.728781 2.127114 11.173012 2.695414 22 Cd 5.543458 6.132846 6.162862 7.715208 6.518994 23 H 3.267201 11.999135 1.968280 13.554251 0.984916 24 Te 10.944055 2.882631 11.525631 5.756712 12.651575 25 Te 9.346573 2.888802 9.623687 7.357654 10.411931 26 Te 11.070738 7.353610 12.437676 2.887210 13.218160 27 Te 11.800986 5.752344 12.919866 2.884520 14.017022 28 Cd 6.528477 4.250645 6.790805 7.570624 7.709477 29 Cd 8.656382 4.241786 9.274847 6.080169 10.524704 30 Cd 9.481889 6.082500 10.592044 4.233606 11.778455 31 Cd 8.540147 7.576570 9.974312 4.256534 10.792299 32 Cd 8.319811 4.562158 8.611149 7.902197 9.079655 33 Cd 10.041954 7.903456 11.409389 4.570735 11.928683 34 Te 5.905465 6.379702 5.872631 9.359416 6.310917 35 Te 8.425027 9.368586 9.906670 6.387768 10.385642 36 Cd 11.454724 4.566938 12.307771 4.570063 13.501626 37 Te 10.228585 6.352183 11.025084 6.351213 12.339433 11 12 13 14 15 11 Te 0.000000 12 O 6.373249 0.000000 13 Te 5.077287 6.115703 0.000000 14 Te 5.113378 8.918659 5.223664 0.000000 15 H 5.063614 2.744896 4.619839 6.353276 0.000000 16 Te 5.080269 9.563084 7.574025 9.040628 9.278508 17 H 3.833224 2.952613 3.726829 6.192568 1.766873 18 Te 5.046683 11.289655 8.997484 7.554496 10.089280 19 H 3.807418 3.208286 6.106729 7.402085 3.097745 20 Cd 2.872434 9.038785 7.461562 5.592402 7.577847 21 H 4.982155 3.096543 6.686074 7.474651 2.560815 22 Cd 2.874296 6.689388 5.608595 7.498250 6.418919 23 H 7.142717 2.401591 8.148276 10.548795 4.697702 24 Te 8.516244 11.250240 5.268734 7.447932 9.854036 25 Te 7.078981 9.451375 5.245475 8.881272 9.031942 26 Te 7.096447 12.963227 8.873948 5.240250 10.814344 27 Te 8.539379 13.025218 7.463746 5.272040 10.800401 28 Cd 5.124689 6.583968 2.873528 7.234135 6.105909 29 Cd 6.996699 8.950661 2.874195 5.427629 7.255188 30 Cd 7.019397 10.639012 5.449863 2.868312 8.224729 31 Cd 5.160728 10.534010 7.227576 2.870522 8.226459 32 Cd 5.844211 8.739101 6.161918 9.207326 8.688563 33 Cd 5.849257 12.145139 9.184243 6.151744 10.356421 34 Te 5.088725 5.912767 5.220331 8.945133 6.428925 35 Te 5.128571 10.753268 8.930747 5.220488 8.804541 36 Cd 8.793055 12.156211 6.107557 6.096572 10.200369 37 Te 8.616398 10.741478 5.131538 5.115511 8.570763 16 17 18 19 20 16 Te 0.000000 17 H 7.580083 0.000000 18 Te 4.618999 8.839799 0.000000 19 H 7.595352 2.535110 8.488136 0.000000 20 Cd 5.547201 6.610987 2.941931 6.112903 0.000000 21 H 9.257973 3.094795 9.710888 1.754003 7.066065 22 Cd 2.931412 4.729815 5.473298 4.733303 4.706714 23 H 9.860275 4.683643 11.640284 3.491759 9.494776 24 Te 8.573371 8.824610 9.906638 10.913508 9.776252 25 Te 5.344858 7.472413 8.599360 9.031188 8.751609 26 Te 8.599079 10.071661 5.344578 10.670382 5.496355 27 Te 9.911133 10.144727 8.584212 11.704982 8.406756 28 Cd 5.544735 4.572224 8.325617 6.362330 7.492702 29 Cd 8.705587 6.538918 9.710722 8.830950 8.707376 30 Cd 9.735137 7.872826 8.692285 9.578192 7.532124 31 Cd 8.363075 7.753123 5.535231 8.266202 4.068151 32 Cd 2.883673 6.937577 7.036478 7.718243 7.352130 33 Cd 7.044216 9.448547 2.882459 9.412256 3.434354 34 Te 4.597526 4.726346 8.199137 5.427701 7.451401 35 Te 8.249196 8.312514 4.589004 7.914756 2.863464 36 Cd 9.854843 9.485061 9.855367 11.484169 9.522144 37 Te 10.986852 8.327814 10.970930 10.525779 9.818497 21 22 23 24 25 21 H 0.000000 22 Cd 6.393666 0.000000 23 H 3.582247 7.128382 0.000000 24 Te 11.746684 8.386001 13.120462 0.000000 25 Te 10.356280 5.483732 10.746478 4.500957 0.000000 26 Te 11.297684 8.727735 14.112110 8.522972 9.825455 27 Te 12.226144 9.774313 14.764237 5.324375 8.521677 28 Cd 7.543947 4.071649 8.080029 5.398329 2.953315 29 Cd 9.361394 7.538657 11.022087 2.949148 5.345046 30 Cd 9.822218 8.728667 12.517093 5.516350 8.290731 31 Cd 8.631706 7.505960 11.713750 8.607819 9.574795 32 Cd 9.314984 3.421453 9.451283 6.951036 2.858248 33 Cd 10.241114 7.315846 12.842641 9.797013 9.796668 34 Te 6.972677 2.865613 6.571692 8.132958 4.526163 35 Te 8.337135 7.465464 11.358093 10.950069 10.939801 36 Cd 12.050672 9.516070 14.106928 2.872139 6.946976 37 Te 10.695847 9.834008 12.911761 4.547605 8.080001 26 27 28 29 30 26 Te 0.000000 27 Te 4.513694 0.000000 28 Cd 9.562494 8.609627 0.000000 29 Cd 8.281626 5.518859 4.476517 0.000000 30 Cd 5.337473 2.948837 7.385927 4.084500 0.000000 31 Cd 2.955227 5.413597 8.430289 7.372491 4.472133 32 Cd 9.792596 9.796484 3.499685 7.219341 9.417318 33 Cd 2.860477 6.965989 9.345663 9.401737 7.210916 34 Te 10.922671 10.951039 2.906640 7.325999 9.743795 35 Te 4.526858 8.147825 9.663109 9.728976 7.322102 36 Cd 6.952522 2.871922 7.206511 3.477172 3.474463 37 Te 8.079282 4.552502 7.273506 2.891934 2.894976 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.365825 0.000000 33 Cd 3.495301 8.931825 0.000000 34 Te 9.664782 3.001767 9.935776 0.000000 35 Te 2.906027 9.963024 2.995653 10.076181 0.000000 36 Cd 7.209234 8.905480 8.910832 9.925464 9.928730 37 Te 7.266988 9.897298 9.890344 10.027973 10.019929 36 37 36 Cd 0.000000 37 Te 2.975464 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.182794 -0.192964 2.927461 2 16 0 1.614889 0.923744 4.973101 3 52 0 -0.681555 0.064138 -3.453234 4 6 0 3.087574 -0.227824 5.322372 5 48 0 1.482059 1.859112 -2.762963 6 6 0 4.337956 0.586150 5.679003 7 48 0 -0.019358 -2.612552 -2.591919 8 6 0 5.488621 -0.305747 6.101468 9 48 0 -3.067777 0.864250 -2.031686 10 8 0 6.667271 0.419227 6.216905 11 52 0 2.333443 1.823618 1.889188 12 8 0 5.438038 -1.521528 6.337760 13 52 0 0.899528 -3.006363 2.516893 14 52 0 -2.533884 0.880673 3.140831 15 1 0 2.778438 -0.867547 6.155310 16 52 0 4.313839 1.230708 -2.751461 17 1 0 3.258985 -0.869590 4.455042 18 52 0 1.303804 4.680734 -2.141412 19 1 0 4.664197 1.205792 4.835764 20 48 0 1.256232 4.238247 0.766663 21 1 0 4.129189 1.279843 6.504540 22 48 0 4.335064 0.734229 0.137524 23 1 0 7.409276 -0.160129 6.506447 24 52 0 -1.756122 -4.730871 -1.694181 25 52 0 2.597573 -3.817413 -2.379417 26 52 0 -3.827294 3.521622 -1.196529 27 52 0 -5.248482 -0.760627 -1.070046 28 48 0 2.904946 -3.064362 0.459687 29 48 0 -1.408141 -4.042502 1.152313 30 48 0 -4.088675 -0.997998 1.630720 31 48 0 -2.617413 3.222613 1.483050 32 48 0 4.426844 -1.621518 -2.342066 33 48 0 -1.409464 5.049513 -1.240996 34 52 0 5.544142 -1.846747 0.434897 35 52 0 -1.055830 5.666352 1.669053 36 48 0 -4.170216 -3.414492 -0.864435 37 52 0 -4.141790 -3.857768 2.077688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109413 0.0105861 0.0082138 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3384.4136970545 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13233 LenP2D= 33008. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44880071 A.U. after 11 cycles Convg = 0.7731D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13233 LenP2D= 33008. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000090900 -0.000026863 -0.000006084 2 16 0.000036200 0.000097001 -0.000066856 3 52 -0.000046959 -0.000023732 0.000066649 4 6 -0.000036414 -0.000193904 0.000004525 5 48 -0.000097333 0.000045863 -0.000021058 6 6 0.000085617 0.000069032 0.000061348 7 48 0.000019847 0.000036374 -0.000057807 8 6 0.000007965 0.000010886 -0.000004264 9 48 -0.000012425 -0.000055689 -0.000006506 10 8 -0.000010092 -0.000011332 0.000033295 11 52 0.000108027 -0.000030736 -0.000130666 12 8 -0.000000852 -0.000018712 -0.000017090 13 52 -0.000012870 -0.000038009 0.000069287 14 52 -0.000027321 0.000062030 0.000016894 15 1 -0.000003464 0.000044828 -0.000008060 16 52 0.000030985 0.000021592 0.000020125 17 1 0.000015986 0.000040289 0.000022051 18 52 0.000049493 -0.000054736 -0.000004962 19 1 -0.000024691 -0.000004157 0.000002913 20 48 -0.000062293 0.000018528 0.000029409 21 1 -0.000048270 -0.000036290 -0.000041303 22 48 -0.000073730 -0.000009268 0.000015997 23 1 -0.000001143 0.000017938 -0.000022947 24 52 -0.000032914 -0.000041970 0.000049647 25 52 0.000037803 -0.000022166 0.000021444 26 52 0.000056072 0.000034237 0.000006903 27 52 0.000005323 0.000072409 0.000023622 28 48 -0.000026677 -0.000003885 0.000026031 29 48 0.000000346 -0.000015741 -0.000066289 30 48 -0.000021695 0.000015727 -0.000034151 31 48 -0.000022900 0.000013612 0.000013114 32 48 0.000002390 0.000025281 -0.000049966 33 48 -0.000009931 -0.000016347 -0.000018034 34 52 -0.000005852 -0.000025149 0.000015955 35 52 0.000000418 0.000015939 0.000017072 36 48 0.000014283 -0.000003761 -0.000014863 37 52 0.000016171 -0.000009121 0.000054625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193904 RMS 0.000044009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000085022 RMS 0.000022944 Search for a local minimum. Step number 48 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 DE= -4.36D-06 DEPred=-2.43D-06 R= 1.79D+00 SS= 1.41D+00 RLast= 4.59D-02 DXNew= 4.8468D+00 1.3777D-01 Trust test= 1.79D+00 RLast= 4.59D-02 DXMaxT set to 2.88D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00093 0.00171 0.00244 0.00257 0.00495 Eigenvalues --- 0.00645 0.00832 0.00910 0.01006 0.01162 Eigenvalues --- 0.01331 0.01403 0.01463 0.01747 0.01856 Eigenvalues --- 0.01922 0.01975 0.02032 0.02470 0.02521 Eigenvalues --- 0.02881 0.03256 0.03694 0.03789 0.04080 Eigenvalues --- 0.04300 0.04523 0.04735 0.04836 0.05080 Eigenvalues --- 0.05118 0.05219 0.05374 0.05684 0.05963 Eigenvalues --- 0.06074 0.06196 0.06310 0.06376 0.06555 Eigenvalues --- 0.06635 0.06657 0.06702 0.06960 0.06990 Eigenvalues --- 0.07128 0.07231 0.07305 0.07383 0.07458 Eigenvalues --- 0.07543 0.07635 0.07641 0.07755 0.07787 Eigenvalues --- 0.07887 0.08039 0.08264 0.08287 0.08369 Eigenvalues --- 0.08444 0.08557 0.08782 0.08961 0.09142 Eigenvalues --- 0.09174 0.09472 0.09735 0.09895 0.10205 Eigenvalues --- 0.10290 0.11076 0.11354 0.11749 0.11948 Eigenvalues --- 0.12032 0.12112 0.12949 0.13231 0.13406 Eigenvalues --- 0.14057 0.14528 0.15234 0.15515 0.15857 Eigenvalues --- 0.16717 0.17037 0.18186 0.19244 0.20121 Eigenvalues --- 0.22047 0.22505 0.22721 0.24504 0.25677 Eigenvalues --- 0.26418 0.28797 0.30108 0.36401 0.37238 Eigenvalues --- 0.37278 0.37772 0.47524 0.54601 0.82906 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-6.82538997D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.75056 -1.97387 -0.52378 0.94954 -0.20244 Iteration 1 RMS(Cart)= 0.00828333 RMS(Int)= 0.00002291 Iteration 2 RMS(Cart)= 0.00004453 RMS(Int)= 0.00000866 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000866 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.16921 0.00004 0.00041 0.00109 0.00149 5.17071 R2 12.17759 0.00000 -0.00485 0.00290 -0.00195 12.17564 R3 5.90669 -0.00001 -0.00444 -0.00070 -0.00513 5.90155 R4 5.54096 0.00000 -0.00059 0.00014 -0.00045 5.54051 R5 5.53485 -0.00001 0.00019 0.00034 0.00053 5.53539 R6 3.59391 -0.00009 0.00012 -0.00030 -0.00018 3.59373 R7 5.47030 0.00002 -0.00106 0.00012 -0.00096 5.46935 R8 5.45900 0.00000 0.00038 0.00034 0.00071 5.45971 R9 5.46227 -0.00002 -0.00029 0.00031 0.00001 5.46228 R10 2.89886 0.00000 -0.00015 -0.00003 -0.00017 2.89869 R11 2.06888 0.00001 0.00003 0.00000 0.00003 2.06891 R12 2.06448 0.00004 0.00001 0.00000 0.00001 2.06449 R13 5.48151 0.00004 0.00026 -0.00006 0.00020 5.48171 R14 5.47031 0.00008 -0.00019 0.00013 -0.00008 5.47023 R15 2.86466 0.00001 -0.00017 0.00011 -0.00006 2.86460 R16 2.07133 -0.00002 0.00025 -0.00006 0.00019 2.07152 R17 2.07552 0.00006 -0.00009 -0.00002 -0.00010 2.07542 R18 5.44738 0.00002 -0.00069 0.00014 -0.00056 5.44682 R19 5.45904 -0.00002 0.00026 -0.00009 0.00016 5.45921 R20 2.62402 -0.00001 0.00018 -0.00004 0.00014 2.62416 R21 2.34243 -0.00001 -0.00006 0.00002 -0.00004 2.34239 R22 5.45604 -0.00003 0.00072 -0.00018 0.00054 5.45658 R23 5.45095 -0.00002 0.00038 -0.00018 0.00020 5.45115 R24 1.86122 0.00003 -0.00003 0.00000 -0.00003 1.86119 R25 5.42811 -0.00004 0.00039 -0.00004 0.00036 5.42847 R26 5.43163 -0.00003 0.00049 0.00000 0.00050 5.43213 R27 5.43018 -0.00002 -0.00058 -0.00013 -0.00071 5.42947 R28 5.43144 -0.00001 -0.00001 -0.00014 -0.00016 5.43128 R29 5.42032 0.00001 -0.00053 -0.00007 -0.00060 5.41972 R30 5.42450 0.00000 -0.00072 -0.00009 -0.00081 5.42369 R31 5.53957 0.00001 -0.00054 0.00035 -0.00019 5.53938 R32 5.44935 0.00000 0.00011 -0.00021 -0.00010 5.44925 R33 5.55944 0.00000 -0.00061 0.00032 -0.00029 5.55916 R34 5.44706 -0.00001 -0.00041 -0.00007 -0.00048 5.44658 R35 5.41116 -0.00002 0.00040 0.00017 0.00057 5.41173 R36 5.41522 -0.00002 0.00061 0.00017 0.00079 5.41602 R37 5.57308 0.00002 -0.00008 0.00019 0.00011 5.57319 R38 5.42756 -0.00004 0.00042 -0.00013 0.00029 5.42784 R39 5.58096 -0.00002 0.00022 -0.00018 0.00004 5.58100 R40 5.40131 -0.00001 0.00049 0.00010 0.00059 5.40190 R41 5.58457 0.00000 0.00036 -0.00014 0.00022 5.58479 R42 5.40552 -0.00002 0.00049 0.00010 0.00059 5.40611 R43 5.57249 0.00002 0.00013 0.00022 0.00036 5.57285 R44 5.42715 -0.00004 0.00031 -0.00019 0.00011 5.42726 R45 5.49275 0.00000 -0.00001 -0.00005 -0.00006 5.49270 R46 5.46496 -0.00002 -0.00009 -0.00005 -0.00014 5.46482 R47 5.47071 -0.00003 -0.00039 0.00008 -0.00032 5.47039 R48 5.49160 0.00001 -0.00090 0.00031 -0.00060 5.49100 A1 2.48883 0.00001 0.00505 0.00163 0.00668 2.49551 A2 1.18619 -0.00003 0.00097 -0.00005 0.00091 1.18710 A3 1.94813 0.00003 0.00218 -0.00011 0.00205 1.95018 A4 1.85613 0.00004 -0.00173 -0.00087 -0.00259 1.85353 A5 1.30533 0.00004 0.00432 0.00170 0.00604 1.31137 A6 1.50317 -0.00002 -0.00098 0.00010 -0.00089 1.50228 A7 1.50384 -0.00002 -0.00206 0.00021 -0.00186 1.50199 A8 1.98705 0.00004 0.00229 0.00093 0.00322 1.99027 A9 2.01076 0.00004 0.00092 0.00049 0.00141 2.01217 A10 2.20018 -0.00008 -0.00294 -0.00063 -0.00359 2.19659 A11 1.87083 0.00000 0.00175 0.00008 0.00183 1.87266 A12 1.25390 -0.00003 -0.00112 -0.00119 -0.00232 1.25158 A13 1.19938 0.00001 0.00082 -0.00069 0.00014 1.19951 A14 1.19696 0.00002 0.00129 -0.00043 0.00085 1.19782 A15 1.90935 -0.00003 -0.00001 -0.00091 -0.00092 1.90843 A16 1.90510 0.00000 -0.00026 -0.00093 -0.00119 1.90391 A17 1.87453 0.00003 0.00125 -0.00055 0.00071 1.87524 A18 1.93113 -0.00001 -0.00018 0.00006 -0.00011 1.93101 A19 1.84927 0.00003 -0.00008 -0.00003 -0.00011 1.84916 A20 1.90858 0.00001 -0.00015 0.00016 0.00001 1.90859 A21 1.94264 0.00000 0.00041 -0.00009 0.00032 1.94297 A22 1.94807 -0.00002 0.00013 -0.00007 0.00006 1.94813 A23 1.88080 0.00000 -0.00015 -0.00003 -0.00017 1.88062 A24 2.20966 0.00001 0.00072 0.00026 0.00098 2.21063 A25 2.22633 -0.00001 0.00092 0.00035 0.00127 2.22761 A26 1.84464 -0.00001 -0.00157 -0.00067 -0.00225 1.84239 A27 1.95122 0.00002 0.00033 -0.00013 0.00020 1.95142 A28 1.94306 -0.00002 -0.00042 -0.00001 -0.00043 1.94263 A29 1.93365 -0.00002 0.00085 -0.00031 0.00055 1.93420 A30 1.89766 0.00001 -0.00061 0.00027 -0.00035 1.89732 A31 1.88222 -0.00001 0.00025 0.00004 0.00029 1.88251 A32 1.85226 0.00002 -0.00044 0.00017 -0.00028 1.85199 A33 2.25965 -0.00003 -0.00084 -0.00004 -0.00088 2.25876 A34 2.23451 0.00001 -0.00065 0.00009 -0.00058 2.23394 A35 1.78891 0.00002 0.00151 -0.00003 0.00149 1.79040 A36 1.93938 0.00001 -0.00030 0.00009 -0.00021 1.93917 A37 2.21332 0.00000 0.00027 -0.00006 0.00021 2.21353 A38 2.13043 0.00000 0.00003 -0.00003 0.00000 2.13043 A39 2.23217 -0.00001 -0.00017 0.00019 0.00002 2.23218 A40 2.25510 -0.00003 -0.00056 0.00000 -0.00056 2.25454 A41 1.79585 0.00004 0.00074 -0.00018 0.00056 1.79641 A42 1.93564 0.00001 0.00000 0.00004 0.00004 1.93568 A43 1.99777 -0.00003 -0.00367 -0.00135 -0.00504 1.99273 A44 2.02313 -0.00005 -0.00413 -0.00167 -0.00582 2.01730 A45 1.91942 0.00002 -0.00085 -0.00043 -0.00135 1.91806 A46 1.86524 -0.00001 0.00059 -0.00017 0.00042 1.86566 A47 1.78863 0.00004 0.00172 0.00032 0.00206 1.79069 A48 1.78561 -0.00001 0.00014 -0.00013 0.00001 1.78561 A49 1.79706 0.00004 0.00279 0.00013 0.00292 1.79998 A50 1.85874 -0.00002 0.00220 -0.00001 0.00218 1.86093 A51 1.78702 -0.00001 0.00059 -0.00065 -0.00007 1.78695 A52 1.61848 -0.00001 0.00031 0.00017 0.00047 1.61895 A53 1.82668 0.00002 0.00007 0.00001 0.00008 1.82675 A54 1.25800 0.00001 0.00026 0.00007 0.00034 1.25834 A55 1.63748 0.00000 0.00025 0.00015 0.00039 1.63787 A56 1.82321 0.00000 -0.00007 -0.00002 -0.00009 1.82312 A57 1.26111 0.00001 0.00056 0.00003 0.00060 1.26171 A58 2.10211 0.00001 0.00195 0.00077 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-0.00002 -0.00197 -0.00056 -0.00254 2.25152 A78 1.76513 -0.00001 0.00019 0.00020 0.00039 1.76553 A79 2.26156 0.00000 -0.00073 -0.00002 -0.00075 2.26081 A80 2.19444 0.00004 0.00103 0.00001 0.00104 2.19548 A81 1.78464 -0.00004 -0.00011 -0.00007 -0.00019 1.78446 A82 2.26877 0.00000 -0.00117 0.00022 -0.00094 2.26783 A83 2.18422 0.00003 0.00068 0.00000 0.00068 2.18490 A84 1.78616 -0.00003 0.00026 -0.00021 0.00005 1.78621 A85 2.23714 0.00003 0.00071 0.00064 0.00135 2.23848 A86 2.25683 -0.00001 -0.00198 -0.00080 -0.00279 2.25404 A87 1.76496 -0.00003 0.00063 0.00006 0.00069 1.76565 A88 2.39345 -0.00005 -0.00064 -0.00039 -0.00103 2.39242 A89 2.39228 -0.00002 -0.00019 -0.00042 -0.00061 2.39167 A90 1.56588 0.00001 -0.00010 0.00000 -0.00010 1.56578 A91 1.56511 0.00001 -0.00038 -0.00016 -0.00053 1.56458 A92 2.37232 -0.00002 0.00066 -0.00022 0.00044 2.37276 A93 1.56715 -0.00003 -0.00106 -0.00003 -0.00109 1.56606 D1 -1.70055 0.00002 -0.00397 -0.00025 -0.00423 -1.70478 D2 -1.60439 0.00000 0.00054 0.00034 0.00088 -1.60351 D3 0.28033 0.00003 0.00273 0.00140 0.00413 0.28445 D4 2.73962 -0.00002 -0.00117 -0.00047 -0.00163 2.73799 D5 0.08178 0.00000 0.00438 0.00063 0.00502 0.08680 D6 2.17946 -0.00002 0.00459 0.00069 0.00529 2.18475 D7 -2.01212 -0.00001 0.00476 0.00075 0.00552 -2.00660 D8 -0.01058 0.00001 0.00013 0.00011 0.00024 -0.01034 D9 2.08710 -0.00001 0.00034 0.00017 0.00051 2.08761 D10 -2.10448 0.00001 0.00051 0.00023 0.00074 -2.10374 D11 -2.03518 -0.00002 -0.00172 -0.00049 -0.00220 -2.03738 D12 0.06250 -0.00004 -0.00150 -0.00043 -0.00194 0.06057 D13 2.15410 -0.00003 -0.00133 -0.00037 -0.00171 2.15240 D14 2.03887 0.00005 0.00086 0.00019 0.00105 2.03993 D15 -2.14663 0.00003 0.00107 0.00025 0.00132 -2.14531 D16 -0.05503 0.00004 0.00124 0.00031 0.00155 -0.05348 D17 -1.93531 -0.00004 -0.00231 -0.00167 -0.00397 -1.93927 D18 2.08474 0.00001 0.00678 0.00200 0.00875 2.09349 D19 1.14582 -0.00003 -0.00466 -0.00188 -0.00651 1.13931 D20 -1.11732 0.00002 0.00444 0.00178 0.00620 -1.11112 D21 2.51856 -0.00005 -0.00444 -0.00124 -0.00565 2.51291 D22 0.25542 0.00000 0.00466 0.00242 0.00707 0.26249 D23 -0.21891 -0.00001 -0.00422 -0.00285 -0.00706 -0.22598 D24 -2.48205 0.00003 0.00487 0.00081 0.00565 -2.47640 D25 -1.65106 0.00001 -0.00522 -0.00174 -0.00695 -1.65801 D26 2.76160 0.00001 -0.00623 -0.00166 -0.00789 2.75371 D27 0.89820 0.00002 0.00114 0.00018 0.00133 0.89952 D28 -0.97233 0.00002 0.00013 0.00026 0.00039 -0.97195 D29 -0.34956 0.00000 -0.00270 -0.00156 -0.00427 -0.35383 D30 -2.22009 -0.00001 -0.00371 -0.00148 -0.00521 -2.22530 D31 2.33633 0.00000 -0.00169 0.00063 -0.00105 2.33528 D32 0.46581 -0.00001 -0.00270 0.00070 -0.00199 0.46381 D33 -2.80213 -0.00001 0.00492 0.00116 0.00608 -2.79605 D34 1.60789 -0.00001 0.00248 0.00183 0.00430 1.61219 D35 0.96599 -0.00002 0.00078 -0.00043 0.00036 0.96635 D36 -0.90717 -0.00002 -0.00165 0.00023 -0.00142 -0.90860 D37 2.20875 0.00000 0.00438 0.00148 0.00588 2.21463 D38 0.33558 0.00001 0.00194 0.00215 0.00410 0.33968 D39 -0.47180 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0.00082 -0.00030 1.68421 D76 0.41652 0.00001 -0.00177 0.00075 -0.00102 0.41551 D77 -1.53046 0.00000 -0.00030 0.00001 -0.00027 -1.53073 D78 -2.79844 -0.00001 -0.00094 -0.00006 -0.00099 -2.79943 D79 2.97713 0.00000 0.00965 -0.00142 0.00823 2.98536 D80 -0.17592 -0.00001 0.01031 -0.00161 0.00870 -0.16722 D81 0.82492 0.00000 0.01039 -0.00151 0.00889 0.83381 D82 -2.32812 -0.00001 0.01106 -0.00170 0.00935 -2.31877 D83 -1.17628 -0.00002 0.01109 -0.00186 0.00924 -1.16705 D84 1.95385 -0.00003 0.01176 -0.00205 0.00970 1.96356 D85 -1.65094 0.00000 0.00092 -0.00116 -0.00023 -1.65118 D86 -0.36572 -0.00001 0.00072 -0.00136 -0.00063 -0.36635 D87 1.47515 0.00001 0.00163 0.00006 0.00170 1.47684 D88 2.76037 0.00000 0.00144 -0.00014 0.00130 2.76167 D89 1.61926 0.00002 0.00133 0.00139 0.00272 1.62198 D90 0.32138 0.00002 0.00230 0.00153 0.00384 0.32521 D91 -1.50715 0.00001 0.00064 0.00020 0.00083 -1.50631 D92 -2.80503 0.00002 0.00161 0.00034 0.00195 -2.80307 D93 3.12458 -0.00001 0.00093 -0.00037 0.00056 3.12514 D94 -0.00619 0.00000 0.00030 -0.00018 0.00012 -0.00607 D95 -1.62439 -0.00001 -0.00091 -0.00108 -0.00199 -1.62638 D96 -0.32890 -0.00001 -0.00223 -0.00105 -0.00328 -0.33218 D97 1.50550 -0.00002 0.00000 -0.00051 -0.00050 1.50500 D98 2.80100 -0.00002 -0.00132 -0.00048 -0.00180 2.79920 D99 1.66105 -0.00001 -0.00109 0.00068 -0.00041 1.66064 D100 0.37814 0.00000 -0.00048 0.00076 0.00028 0.37841 D101 -1.46863 0.00000 -0.00202 0.00009 -0.00192 -1.47055 D102 -2.75154 0.00001 -0.00141 0.00018 -0.00124 -2.75278 D103 -1.86385 0.00002 0.00176 0.00109 0.00282 -1.86103 D104 0.63582 0.00002 0.00732 0.00309 0.01040 0.64622 D105 0.44963 -0.00006 -0.00830 -0.00293 -0.01123 0.43840 D106 2.94930 -0.00006 -0.00274 -0.00093 -0.00365 2.94565 D107 1.83559 -0.00001 -0.00168 -0.00102 -0.00268 1.83291 D108 -0.67669 -0.00001 -0.00667 -0.00282 -0.00948 -0.68617 D109 -0.46472 0.00006 0.00827 0.00288 0.01115 -0.45358 D110 -2.97701 0.00005 0.00328 0.00109 0.00435 -2.97266 D111 -1.80441 -0.00002 0.00029 0.00048 0.00077 -1.80364 D112 1.06123 -0.00002 -0.00218 -0.00034 -0.00252 1.05871 D113 0.06826 0.00002 0.00242 0.00073 0.00315 0.07142 D114 2.93390 0.00002 -0.00005 -0.00009 -0.00013 2.93377 D115 1.82957 0.00000 0.00045 -0.00058 -0.00012 1.82945 D116 -0.94636 -0.00001 -0.00033 -0.00020 -0.00052 -0.94688 D117 -0.10148 -0.00001 -0.00077 -0.00045 -0.00122 -0.10270 D118 -2.87741 -0.00001 -0.00155 -0.00007 -0.00163 -2.87903 D119 -1.81901 0.00002 -0.00063 0.00059 -0.00006 -1.81907 D120 0.95081 0.00002 -0.00146 0.00058 -0.00089 0.94992 D121 0.10821 0.00001 0.00281 0.00040 0.00321 0.11142 D122 2.87803 0.00001 0.00198 0.00040 0.00238 2.88040 D123 1.80544 0.00002 -0.00024 -0.00085 -0.00109 1.80435 D124 -1.05582 0.00002 0.00333 -0.00029 0.00304 -1.05278 D125 -0.07488 -0.00001 -0.00422 -0.00074 -0.00497 -0.07985 D126 -2.93614 -0.00002 -0.00065 -0.00018 -0.00084 -2.93697 D127 -0.38302 -0.00004 -0.00489 -0.00174 -0.00664 -0.38966 D128 2.23531 -0.00002 -0.00050 -0.00017 -0.00067 2.23464 D129 -2.20740 -0.00006 -0.00486 -0.00169 -0.00656 -2.21396 D130 0.41093 -0.00004 -0.00046 -0.00013 -0.00059 0.41034 D131 0.20821 0.00002 0.00020 -0.00005 0.00016 0.20837 D132 1.74618 0.00001 0.00059 0.00016 0.00073 1.74691 D133 0.39998 0.00004 0.00520 0.00186 0.00706 0.40704 D134 -2.22360 0.00003 0.00017 0.00021 0.00038 -2.22322 D135 2.21462 0.00004 0.00504 0.00179 0.00684 2.22146 D136 -0.40896 0.00003 0.00002 0.00014 0.00016 -0.40880 D137 -0.18655 -0.00002 0.00027 0.00025 0.00052 -0.18603 D138 -1.74707 -0.00001 -0.00017 0.00007 -0.00009 -1.74716 D139 -0.93279 -0.00002 -0.00586 -0.00210 -0.00797 -0.94077 D140 1.64658 -0.00001 -0.00034 -0.00012 -0.00046 1.64612 D141 0.95183 0.00003 0.00540 0.00200 0.00741 0.95924 D142 -1.64751 0.00002 0.00045 0.00019 0.00064 -1.64687 D143 -0.59384 0.00001 0.00024 0.00014 0.00039 -0.59345 D144 2.24617 0.00003 0.00111 -0.00016 0.00096 2.24714 D145 -2.42148 -0.00001 -0.00001 0.00017 0.00016 -2.42132 D146 0.41854 0.00001 0.00086 -0.00013 0.00073 0.41927 D147 0.17391 0.00002 -0.00013 0.00060 0.00048 0.17439 D148 1.72695 0.00000 -0.00080 0.00054 -0.00026 1.72669 D149 0.64723 -0.00002 -0.00317 -0.00058 -0.00375 0.64348 D150 -2.27730 -0.00002 -0.00089 0.00017 -0.00072 -2.27802 D151 2.47526 0.00002 -0.00220 -0.00051 -0.00271 2.47255 D152 -0.44928 0.00002 0.00008 0.00024 0.00032 -0.44895 D153 -0.15194 -0.00003 -0.00199 -0.00032 -0.00231 -0.15426 D154 -1.70879 0.00001 -0.00011 -0.00026 -0.00037 -1.70915 D155 -0.63963 0.00003 0.00372 0.00059 0.00431 -0.63532 D156 2.28201 0.00003 0.00056 0.00000 0.00056 2.28256 D157 -2.47172 -0.00001 0.00336 0.00046 0.00381 -2.46791 D158 0.44992 0.00000 0.00019 -0.00013 0.00006 0.44997 D159 0.14861 0.00001 0.00161 -0.00007 0.00154 0.15015 D160 1.70631 -0.00001 -0.00024 -0.00007 -0.00031 1.70600 D161 0.58578 -0.00002 -0.00122 -0.00003 -0.00125 0.58453 D162 -2.24686 -0.00003 -0.00068 -0.00004 -0.00072 -2.24758 D163 2.41588 0.00001 -0.00135 0.00003 -0.00132 2.41455 D164 -0.41676 0.00000 -0.00081 0.00002 -0.00079 -0.41755 D165 -0.17974 -0.00001 0.00010 -0.00036 -0.00026 -0.18000 D166 -1.72716 0.00000 0.00085 -0.00045 0.00041 -1.72675 D167 -1.26260 0.00001 0.00219 0.00053 0.00273 -1.25987 D168 1.65952 0.00002 0.00048 -0.00008 0.00041 1.65992 D169 1.19832 -0.00004 -0.00029 -0.00031 -0.00060 1.19772 D170 -1.65737 -0.00005 -0.00072 -0.00002 -0.00074 -1.65811 D171 -1.19515 0.00004 0.00190 0.00001 0.00191 -1.19324 D172 1.65754 0.00004 0.00096 0.00008 0.00103 1.65858 D173 1.24890 -0.00001 -0.00357 -0.00030 -0.00388 1.24502 D174 -1.66918 -0.00002 -0.00084 0.00003 -0.00083 -1.67001 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.056454 0.001800 NO RMS Displacement 0.008260 0.001200 NO Predicted change in Energy=-1.689474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.425183 -0.276576 -1.774320 2 16 0 -4.675209 -0.610630 -4.384464 3 52 0 -3.120899 0.127116 4.229054 4 6 0 -4.591132 1.117337 -5.174148 5 48 0 -0.879563 -0.021399 2.403935 6 6 0 -3.423064 1.202853 -6.164710 7 48 0 -4.740223 2.427519 3.570914 8 6 0 -3.416074 2.520124 -6.914803 9 48 0 -4.772648 -2.220686 3.890498 10 8 0 -2.250679 2.667687 -7.655350 11 52 0 -2.319847 -0.295868 -2.105142 12 8 0 -4.308195 3.380695 -6.913311 13 52 0 -6.559266 2.385649 -1.302614 14 52 0 -6.609701 -2.819892 -0.932492 15 1 0 -5.551917 1.264970 -5.677859 16 52 0 0.563338 2.213615 1.247494 17 1 0 -4.508022 1.871133 -4.387762 18 52 0 0.516778 -2.393852 1.508881 19 1 0 -2.459627 1.082960 -5.655716 20 48 0 -1.031611 -2.605469 -0.983462 21 1 0 -3.479236 0.393822 -6.905316 22 48 0 -0.965629 2.091338 -1.250483 23 1 0 -2.255848 3.517493 -8.153179 24 52 0 -7.584572 2.803035 3.847537 25 52 0 -3.883178 4.935516 2.421522 26 52 0 -3.947222 -4.869551 3.090612 27 52 0 -7.622698 -2.508079 4.230607 28 48 0 -4.420071 4.046463 -0.343170 29 48 0 -8.134339 1.985089 1.067875 30 48 0 -8.165023 -2.086219 1.362739 31 48 0 -4.490471 -4.368006 0.229250 32 48 0 -1.329342 4.389136 1.259295 33 48 0 -1.396022 -4.523758 1.843243 34 52 0 -1.927776 4.760187 -1.657490 35 52 0 -2.017737 -5.294096 -0.983641 36 48 0 -8.678535 0.150072 3.970360 37 52 0 -10.190559 -0.018726 1.413616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.736220 0.000000 3 Te 6.443074 8.783669 0.000000 4 C 3.767952 1.901720 9.568821 0.000000 5 Cd 6.179450 7.799775 2.894253 8.514683 0.000000 6 C 5.047050 2.832995 10.453652 1.533920 9.021634 7 Cd 6.029331 8.516020 2.889154 8.843920 4.718446 8 C 6.187294 4.217778 11.401718 2.525560 9.986597 9 Cd 6.024577 8.430704 2.890514 9.661426 4.711990 10 O 7.302922 5.227275 12.184040 3.746687 10.502398 11 Te 3.122968 3.292736 6.398644 4.071202 4.741469 12 O 6.405663 4.739245 11.668237 2.868367 10.494801 13 Te 2.931909 4.693096 6.893670 4.524483 7.196625 14 Te 2.929200 4.532020 6.891891 6.129277 7.197069 15 H 4.198814 2.441181 10.264087 1.094819 9.423430 16 Te 7.155055 8.193759 5.178492 8.307099 2.900794 17 H 3.504843 2.487390 8.900294 1.092483 7.929347 18 Te 7.111200 8.054075 5.194931 9.114937 2.894723 19 H 5.070315 3.064822 9.952869 2.185499 8.286989 20 Cd 5.035144 5.368613 6.245196 6.640130 4.263214 21 H 5.528405 2.965463 11.143327 2.180992 9.674341 22 Cd 5.076322 5.557287 6.207148 5.430294 4.222066 23 H 8.070284 6.090806 12.867115 4.482067 11.219206 24 Te 6.764041 9.374611 5.218283 9.653656 7.417450 25 Te 6.866497 8.815242 5.193163 8.530763 5.795948 26 Te 6.851814 8.633952 5.190910 10.225640 5.778118 27 Te 6.772579 9.300939 5.216364 10.525372 7.415536 28 Cd 4.663380 6.171358 6.160710 5.652203 6.052213 29 Cd 4.531305 6.959262 6.211255 7.229811 7.644791 30 Cd 4.541219 6.883786 6.209493 8.109646 7.643657 31 Cd 4.650568 5.953013 6.170923 7.700379 6.054825 32 Cd 6.909964 8.248908 5.494902 7.920425 4.578790 33 Cd 6.881821 8.052948 5.504355 9.553767 4.566437 34 Te 6.133066 6.620457 7.585531 5.721077 6.360620 35 Te 6.116483 6.368878 7.601230 8.080172 6.369651 36 Cd 6.615714 9.295610 5.563701 10.063026 7.956573 37 Te 5.739184 8.024162 7.611048 8.720256 9.363514 6 7 8 9 10 6 C 0.000000 7 Cd 9.900358 0.000000 8 C 1.515880 10.569399 0.000000 9 Cd 10.707437 4.659291 11.877293 0.000000 10 O 2.396295 11.501500 1.388643 12.789180 0.000000 11 Te 4.465797 6.744825 5.680173 6.757873 6.292238 12 O 2.467156 10.536326 1.239542 12.178402 2.300516 13 Te 5.905485 5.202109 6.433848 7.167896 7.681193 14 Te 7.328931 7.163165 8.631515 5.195676 9.711406 15 H 2.184697 9.356824 2.768983 10.213251 4.095883 16 Te 8.476663 5.794117 9.085856 7.424368 9.348022 17 H 2.186613 7.981479 2.828334 9.238106 4.050583 18 Te 9.345728 7.425204 10.515367 5.803457 10.828718 19 H 1.096202 9.598940 2.136710 10.363124 2.559991 20 Cd 6.860590 7.734799 8.193789 6.156208 8.591065 21 H 1.098264 10.746041 2.127261 11.182941 2.691164 22 Cd 5.565790 6.132409 6.186522 7.714702 6.557884 23 H 3.267103 12.033890 1.968361 13.576123 0.984901 24 Te 10.960102 2.882335 11.544885 5.757303 12.680108 25 Te 9.373786 2.888888 9.655013 7.359366 10.457125 26 Te 11.081959 7.355731 12.449809 2.887496 13.234950 27 Te 11.809766 5.753606 12.930533 2.884624 14.032930 28 Cd 6.555187 4.247767 6.820857 7.571354 7.750824 29 Cd 8.667081 4.240398 9.288241 6.079203 10.544100 30 Cd 9.485076 6.081046 10.596632 4.232712 11.785797 31 Cd 8.547313 7.576823 9.981891 4.253862 10.802063 32 Cd 8.345772 4.563511 8.640807 7.903754 9.125960 33 Cd 10.051382 7.904984 11.419293 4.571323 11.944480 34 Te 5.933427 6.378668 5.905274 9.359811 6.360594 35 Te 8.427856 9.369057 9.909392 6.386909 10.390185 36 Cd 11.465076 4.566905 12.320609 4.569772 13.520830 37 Te 10.233390 6.351710 11.031862 6.351167 12.349278 11 12 13 14 15 11 Te 0.000000 12 O 6.370961 0.000000 13 Te 5.080084 6.126774 0.000000 14 Te 5.113575 8.917085 5.218926 0.000000 15 H 5.064267 2.747631 4.627466 6.350079 0.000000 16 Te 5.084332 9.575629 7.567307 9.030007 9.287454 17 H 3.833323 2.949085 3.740383 6.193679 1.766777 18 Te 5.050657 11.294205 8.989912 7.545099 10.092832 19 H 3.811467 3.205984 6.119929 7.400285 3.097722 20 Cd 2.872625 9.040646 7.454400 5.582443 7.579633 21 H 4.986134 3.099782 6.696583 7.470100 2.561554 22 Cd 2.874561 6.700956 5.601616 7.488447 6.427953 23 H 7.150145 2.401690 8.168887 10.547834 4.697355 24 Te 8.529650 11.263401 5.267781 7.444217 9.860552 25 Te 7.092396 9.472974 5.247138 8.878609 9.047517 26 Te 7.110751 12.972098 8.874746 5.241685 10.820974 27 Te 8.553118 13.032671 7.462975 5.270767 10.802858 28 Cd 5.135302 6.604735 2.873150 7.231086 6.121820 29 Cd 7.005649 8.960269 2.874112 5.423451 7.258952 30 Cd 7.028345 10.642147 5.447950 2.867994 8.223674 31 Cd 5.171393 10.540008 7.227612 2.870094 8.231101 32 Cd 5.852333 8.756827 6.158688 9.200880 8.701417 33 Cd 5.858178 12.150653 9.181253 6.147383 10.360879 34 Te 5.090954 5.932374 5.216807 8.938884 6.443160 35 Te 5.131404 10.754496 8.927805 5.216362 8.806103 36 Cd 8.805878 12.165159 6.106828 6.094154 10.203276 37 Te 8.625925 10.746906 5.132759 5.115984 8.570524 16 17 18 19 20 16 Te 0.000000 17 H 7.588946 0.000000 18 Te 4.615110 8.843592 0.000000 19 H 7.620434 2.534728 8.501686 0.000000 20 Cd 5.544781 6.611707 2.941778 6.121577 0.000000 21 H 9.280214 3.094984 9.723064 1.753857 7.074954 22 Cd 2.931311 4.737041 5.470699 4.759719 4.704854 23 H 9.900534 4.686272 11.661340 3.493680 9.507590 24 Te 8.572985 8.840461 9.904989 10.933231 9.774036 25 Te 5.344024 7.493145 8.597218 9.061483 8.751675 26 Te 8.597295 10.083521 5.343992 10.683800 5.497721 27 Te 9.909821 10.156525 8.583234 11.717178 8.404668 28 Cd 5.542916 4.593313 8.323474 6.391310 7.492652 29 Cd 8.702533 6.551880 9.706257 8.844369 8.702296 30 Cd 9.730680 7.880518 8.688478 9.584047 7.527274 31 Cd 8.360356 7.761699 5.532385 8.274672 4.067054 32 Cd 2.883621 6.952237 7.034158 7.747627 7.351401 33 Cd 7.041747 9.455401 2.882204 9.423425 3.435533 34 Te 4.596696 4.739060 8.196464 5.458084 7.450525 35 Te 8.246553 8.314449 4.587793 7.917726 2.863767 36 Cd 9.853143 9.498075 9.853131 11.498105 9.518865 37 Te 10.984410 8.337793 10.968015 10.533589 9.814457 21 22 23 24 25 21 H 0.000000 22 Cd 6.416924 0.000000 23 H 3.579269 7.165597 0.000000 24 Te 11.759334 8.384911 13.150016 0.000000 25 Te 10.381718 5.484986 10.792743 4.503478 0.000000 26 Te 11.306665 8.728630 14.128909 8.524778 9.828078 27 Te 12.231030 9.773104 14.780689 5.325047 8.524312 28 Cd 7.568932 4.071720 8.121571 5.396499 2.953336 29 Cd 9.368772 7.535016 11.042316 2.949204 5.348809 30 Cd 9.821809 8.724230 12.524881 5.515066 8.292164 31 Cd 8.637108 7.505814 11.723470 8.607514 9.577598 32 Cd 9.340527 3.422156 9.498044 6.952885 2.858563 33 Cd 10.249862 7.315455 12.858051 9.797818 9.797868 34 Te 7.000847 2.866032 6.621623 8.132349 4.526884 35 Te 8.339941 7.464768 11.362353 10.949587 10.941662 36 Cd 12.057049 9.513918 14.126946 2.872291 6.949448 37 Te 10.696574 9.831029 12.922386 4.547250 8.083530 26 27 28 29 30 26 Te 0.000000 27 Te 4.515004 0.000000 28 Cd 9.566073 8.610358 0.000000 29 Cd 8.283085 5.518442 4.476169 0.000000 30 Cd 5.340629 2.949025 7.385430 4.082087 0.000000 31 Cd 2.955344 5.411195 8.434210 7.371762 4.471429 32 Cd 9.794402 9.798295 3.498274 7.219700 9.416339 33 Cd 2.860791 6.966632 9.347404 9.400595 7.210538 34 Te 10.924948 10.951234 2.906609 7.324630 9.741577 35 Te 4.527989 8.146525 9.665787 9.726667 7.320184 36 Cd 6.953840 2.871982 7.205755 3.476759 3.473381 37 Te 8.082207 4.552606 7.273967 2.891860 2.894808 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.367031 0.000000 33 Cd 3.493544 8.932251 0.000000 34 Te 9.667011 3.000572 9.936274 0.000000 35 Te 2.905712 9.963414 2.995201 10.077240 0.000000 36 Cd 7.207552 8.906748 8.910909 9.924646 9.927100 37 Te 7.267046 9.898193 9.890590 10.027128 10.018552 36 37 36 Cd 0.000000 37 Te 2.975172 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.195170 -0.185359 2.923896 2 16 0 1.619328 0.931497 4.976044 3 52 0 -0.689514 0.057281 -3.453537 4 6 0 3.093442 -0.216188 5.331495 5 48 0 1.474460 1.852736 -2.767781 6 6 0 4.339658 0.601079 5.694717 7 48 0 -0.024059 -2.617843 -2.588616 8 6 0 5.491252 -0.287578 6.121345 9 48 0 -3.072272 0.861156 -2.028291 10 8 0 6.664646 0.443261 6.253068 11 52 0 2.345459 1.831158 1.892951 12 8 0 5.445584 -1.505401 6.347807 13 52 0 0.905166 -3.000534 2.515503 14 52 0 -2.523068 0.884902 3.138222 15 1 0 2.781875 -0.857548 6.162285 16 52 0 4.307002 1.227253 -2.758724 17 1 0 3.270814 -0.856809 4.464510 18 52 0 1.300427 4.674982 -2.148052 19 1 0 4.667861 1.222146 4.853160 20 48 0 1.255970 4.235812 0.760420 21 1 0 4.125406 1.293940 6.519474 22 48 0 4.333121 0.732959 0.130494 23 1 0 7.407388 -0.134036 6.544774 24 52 0 -1.759795 -4.734017 -1.684799 25 52 0 2.594373 -3.821027 -2.384072 26 52 0 -3.830578 3.521174 -1.199491 27 52 0 -5.251283 -0.762212 -1.059974 28 48 0 2.905637 -3.066564 0.454254 29 48 0 -1.406165 -4.039672 1.159605 30 48 0 -4.084094 -0.996129 1.638118 31 48 0 -2.617349 3.224892 1.479006 32 48 0 4.423575 -1.624638 -2.348358 33 48 0 -1.411623 5.047796 -1.246447 34 52 0 5.544207 -1.847739 0.426140 35 52 0 -1.054455 5.667639 1.662067 36 48 0 -4.172052 -3.415600 -0.852423 37 52 0 -4.138055 -3.854951 2.089933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109361 0.0105820 0.0082153 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3383.5397743085 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13230 LenP2D= 32991. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44880629 A.U. after 11 cycles Convg = 0.6212D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13230 LenP2D= 32991. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000083890 -0.000042249 0.000043228 2 16 0.000035344 0.000093296 -0.000074890 3 52 -0.000044321 -0.000016385 0.000039310 4 6 -0.000064418 -0.000171101 0.000046942 5 48 -0.000048593 0.000056418 -0.000013008 6 6 0.000144904 0.000067355 0.000067288 7 48 0.000051126 0.000035546 -0.000023343 8 6 0.000064174 0.000011485 -0.000027044 9 48 -0.000020790 -0.000080731 0.000014818 10 8 -0.000038408 -0.000018781 0.000055452 11 52 0.000121067 -0.000025674 -0.000113948 12 8 -0.000021755 -0.000020282 -0.000017152 13 52 -0.000033314 -0.000007909 0.000042644 14 52 -0.000070888 0.000018643 0.000001211 15 1 -0.000005701 0.000039081 -0.000016559 16 52 0.000012864 0.000015807 0.000027274 17 1 0.000012802 0.000033194 0.000017928 18 52 0.000042824 -0.000041532 0.000009981 19 1 -0.000032851 -0.000001796 -0.000013429 20 48 -0.000053666 0.000000158 0.000010877 21 1 -0.000068455 -0.000035726 -0.000044984 22 48 -0.000074107 -0.000001845 -0.000009335 23 1 -0.000003509 0.000026066 -0.000024150 24 52 -0.000033881 -0.000036704 0.000038867 25 52 0.000000343 -0.000043398 -0.000008123 26 52 0.000040730 0.000062687 -0.000030369 27 52 0.000015332 0.000083664 0.000010037 28 48 -0.000009872 0.000010949 0.000028689 29 48 -0.000011726 -0.000009919 -0.000068920 30 48 -0.000015115 0.000004102 -0.000034145 31 48 -0.000024598 0.000013212 0.000023703 32 48 0.000018906 0.000017421 -0.000012984 33 48 -0.000007396 -0.000021090 -0.000004742 34 52 -0.000004160 -0.000024918 -0.000001800 35 52 0.000010903 0.000016489 0.000011080 36 48 0.000020869 -0.000000942 0.000017456 37 52 0.000011447 -0.000004590 0.000032140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171101 RMS 0.000044632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000081119 RMS 0.000021023 Search for a local minimum. Step number 49 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 DE= -5.58D-06 DEPred=-1.69D-06 R= 3.31D+00 SS= 1.41D+00 RLast= 5.12D-02 DXNew= 4.8468D+00 1.5369D-01 Trust test= 3.31D+00 RLast= 5.12D-02 DXMaxT set to 2.88D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00094 0.00176 0.00214 0.00250 0.00440 Eigenvalues --- 0.00641 0.00727 0.00887 0.00932 0.01124 Eigenvalues --- 0.01272 0.01402 0.01454 0.01744 0.01793 Eigenvalues --- 0.01925 0.01995 0.02042 0.02462 0.02521 Eigenvalues --- 0.02879 0.03282 0.03685 0.03787 0.04120 Eigenvalues --- 0.04282 0.04491 0.04712 0.04833 0.05080 Eigenvalues --- 0.05117 0.05254 0.05339 0.05583 0.05849 Eigenvalues --- 0.06058 0.06144 0.06288 0.06376 0.06531 Eigenvalues --- 0.06637 0.06657 0.06731 0.06959 0.06985 Eigenvalues --- 0.07095 0.07245 0.07303 0.07384 0.07459 Eigenvalues --- 0.07542 0.07641 0.07656 0.07758 0.07792 Eigenvalues --- 0.07876 0.07972 0.08209 0.08316 0.08364 Eigenvalues --- 0.08445 0.08482 0.08737 0.08927 0.09134 Eigenvalues --- 0.09208 0.09468 0.09644 0.09886 0.10209 Eigenvalues --- 0.10319 0.10648 0.11287 0.11702 0.11942 Eigenvalues --- 0.12015 0.12165 0.12960 0.13253 0.13439 Eigenvalues --- 0.14051 0.14531 0.15277 0.15486 0.15839 Eigenvalues --- 0.16715 0.17035 0.18046 0.18975 0.20130 Eigenvalues --- 0.22296 0.22538 0.22673 0.24399 0.25678 Eigenvalues --- 0.26404 0.28821 0.30155 0.36337 0.37257 Eigenvalues --- 0.37282 0.37623 0.47607 0.54588 0.82903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-6.42576048D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.38364 -3.45791 -0.01383 1.98662 -0.89853 Iteration 1 RMS(Cart)= 0.00614763 RMS(Int)= 0.00003237 Iteration 2 RMS(Cart)= 0.00004588 RMS(Int)= 0.00002111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002111 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.17071 0.00003 0.00416 0.00017 0.00433 5.17504 R2 12.17564 0.00000 -0.00883 0.00014 -0.00869 12.16696 R3 5.90155 0.00003 -0.00523 0.00032 -0.00488 5.89667 R4 5.54051 0.00003 -0.00005 0.00025 0.00020 5.54071 R5 5.53539 0.00003 0.00095 0.00030 0.00124 5.53663 R6 3.59373 -0.00008 -0.00110 0.00008 -0.00102 3.59271 R7 5.46935 0.00002 -0.00106 -0.00005 -0.00112 5.46823 R8 5.45971 -0.00001 0.00075 0.00011 0.00086 5.46057 R9 5.46228 -0.00001 -0.00009 0.00036 0.00027 5.46255 R10 2.89869 0.00004 0.00028 0.00000 0.00028 2.89897 R11 2.06891 0.00002 0.00008 0.00003 0.00011 2.06901 R12 2.06449 0.00004 0.00025 -0.00009 0.00016 2.06466 R13 5.48171 0.00002 0.00037 -0.00022 0.00013 5.48183 R14 5.47023 0.00006 0.00114 -0.00020 0.00092 5.47115 R15 2.86460 0.00001 -0.00010 0.00009 -0.00001 2.86459 R16 2.07152 -0.00003 -0.00017 0.00001 -0.00016 2.07136 R17 2.07542 0.00006 0.00025 -0.00005 0.00020 2.07562 R18 5.44682 0.00002 -0.00002 0.00002 -0.00001 5.44681 R19 5.45921 -0.00003 -0.00040 -0.00010 -0.00050 5.45870 R20 2.62416 -0.00005 -0.00005 -0.00010 -0.00015 2.62401 R21 2.34239 0.00000 -0.00005 0.00005 0.00000 2.34240 R22 5.45658 -0.00004 -0.00044 -0.00019 -0.00062 5.45595 R23 5.45115 -0.00002 -0.00063 -0.00011 -0.00074 5.45041 R24 1.86119 0.00003 0.00007 0.00000 0.00007 1.86126 R25 5.42847 -0.00002 -0.00023 0.00021 0.00002 5.42850 R26 5.43213 -0.00002 0.00008 -0.00001 0.00010 5.43223 R27 5.42947 -0.00001 -0.00149 0.00018 -0.00132 5.42815 R28 5.43128 -0.00001 -0.00074 0.00007 -0.00067 5.43061 R29 5.41972 0.00001 -0.00019 -0.00002 -0.00021 5.41951 R30 5.42369 0.00000 -0.00074 0.00001 -0.00075 5.42294 R31 5.53938 0.00004 0.00063 -0.00002 0.00062 5.54000 R32 5.44925 -0.00001 -0.00043 -0.00007 -0.00051 5.44874 R33 5.55916 0.00002 0.00003 0.00011 0.00015 5.55931 R34 5.44658 -0.00001 -0.00045 0.00000 -0.00046 5.44611 R35 5.41173 -0.00002 0.00041 0.00006 0.00048 5.41222 R36 5.41602 -0.00002 0.00098 -0.00005 0.00094 5.41695 R37 5.57319 0.00004 0.00094 0.00019 0.00112 5.57431 R38 5.42784 -0.00004 -0.00054 0.00004 -0.00050 5.42735 R39 5.58100 -0.00002 -0.00015 -0.00060 -0.00075 5.58024 R40 5.40190 0.00000 0.00060 0.00028 0.00087 5.40277 R41 5.58479 -0.00002 -0.00010 -0.00046 -0.00056 5.58423 R42 5.40611 -0.00002 0.00046 0.00012 0.00057 5.40668 R43 5.57285 0.00003 0.00103 0.00017 0.00119 5.57403 R44 5.42726 -0.00004 -0.00083 0.00007 -0.00076 5.42650 R45 5.49270 0.00000 -0.00040 -0.00001 -0.00041 5.49228 R46 5.46482 -0.00002 -0.00037 -0.00012 -0.00049 5.46433 R47 5.47039 -0.00002 -0.00069 0.00016 -0.00053 5.46986 R48 5.49100 0.00002 -0.00031 0.00027 -0.00004 5.49096 A1 2.49551 0.00000 0.00868 0.00127 0.00997 2.50548 A2 1.18710 -0.00003 0.00014 0.00002 0.00015 1.18725 A3 1.95018 0.00001 0.00126 -0.00053 0.00067 1.95085 A4 1.85353 0.00004 -0.00292 0.00009 -0.00283 1.85070 A5 1.31137 0.00003 0.00876 0.00121 0.01001 1.32137 A6 1.50228 -0.00001 -0.00082 -0.00002 -0.00085 1.50143 A7 1.50199 0.00000 -0.00110 0.00007 -0.00104 1.50095 A8 1.99027 0.00003 0.00479 0.00067 0.00546 1.99573 A9 2.01217 0.00004 0.00275 0.00058 0.00331 2.01548 A10 2.19659 -0.00006 -0.00506 -0.00077 -0.00586 2.19073 A11 1.87266 -0.00008 0.00225 -0.00057 0.00168 1.87434 A12 1.25158 -0.00002 -0.00291 -0.00042 -0.00335 1.24823 A13 1.19951 0.00001 0.00064 0.00004 0.00069 1.20020 A14 1.19782 0.00001 0.00191 0.00000 0.00191 1.19973 A15 1.90843 -0.00002 -0.00114 -0.00026 -0.00140 1.90703 A16 1.90391 0.00001 -0.00096 -0.00017 -0.00114 1.90277 A17 1.87524 0.00002 0.00167 0.00003 0.00171 1.87695 A18 1.93101 0.00001 0.00013 0.00018 0.00031 1.93132 A19 1.84916 0.00003 0.00023 0.00007 0.00030 1.84946 A20 1.90859 0.00000 0.00014 -0.00009 0.00005 1.90864 A21 1.94297 -0.00001 -0.00001 -0.00012 -0.00013 1.94284 A22 1.94813 -0.00002 -0.00014 -0.00008 -0.00022 1.94790 A23 1.88062 0.00000 -0.00034 0.00004 -0.00030 1.88032 A24 2.21063 0.00001 0.00110 0.00027 0.00137 2.21200 A25 2.22761 -0.00002 0.00127 0.00008 0.00136 2.22897 A26 1.84239 0.00001 -0.00242 -0.00033 -0.00279 1.83960 A27 1.95142 0.00000 -0.00001 -0.00014 -0.00015 1.95127 A28 1.94263 0.00000 -0.00009 0.00025 0.00015 1.94278 A29 1.93420 -0.00003 -0.00044 -0.00015 -0.00059 1.93361 A30 1.89732 0.00002 0.00052 0.00004 0.00057 1.89788 A31 1.88251 0.00000 -0.00049 0.00009 -0.00040 1.88211 A32 1.85199 0.00002 0.00054 -0.00010 0.00044 1.85243 A33 2.25876 -0.00002 -0.00160 -0.00003 -0.00163 2.25713 A34 2.23394 0.00001 -0.00070 0.00013 -0.00057 2.23337 A35 1.79040 0.00000 0.00232 -0.00010 0.00223 1.79263 A36 1.93917 0.00003 -0.00001 0.00011 0.00009 1.93926 A37 2.21353 -0.00003 -0.00009 -0.00006 -0.00015 2.21338 A38 2.13043 0.00000 0.00010 -0.00005 0.00005 2.13048 A39 2.23218 -0.00001 -0.00027 0.00006 -0.00021 2.23197 A40 2.25454 -0.00003 -0.00129 -0.00006 -0.00135 2.25320 A41 1.79641 0.00004 0.00156 -0.00001 0.00156 1.79797 A42 1.93568 0.00000 0.00002 0.00002 0.00005 1.93573 A43 1.99273 -0.00003 -0.00746 -0.00098 -0.00851 1.98422 A44 2.01730 -0.00004 -0.00869 -0.00132 -0.01007 2.00723 A45 1.91806 0.00002 -0.00175 -0.00013 -0.00205 1.91601 A46 1.86566 -0.00001 0.00027 -0.00014 0.00011 1.86577 A47 1.79069 0.00003 0.00284 0.00044 0.00330 1.79399 A48 1.78561 0.00000 0.00013 -0.00004 0.00009 1.78570 A49 1.79998 0.00002 0.00313 0.00026 0.00342 1.80339 A50 1.86093 -0.00003 0.00157 -0.00026 0.00129 1.86222 A51 1.78695 -0.00001 -0.00141 0.00000 -0.00140 1.78555 A52 1.61895 0.00000 -0.00039 0.00033 -0.00008 1.61888 A53 1.82675 0.00001 0.00014 0.00007 0.00020 1.82695 A54 1.25834 0.00001 0.00038 0.00019 0.00059 1.25893 A55 1.63787 0.00000 -0.00050 0.00036 -0.00016 1.63771 A56 1.82312 0.00001 -0.00021 0.00007 -0.00015 1.82297 A57 1.26171 0.00000 0.00041 -0.00001 0.00043 1.26215 A58 2.10484 0.00000 0.00424 0.00038 0.00466 2.10950 A59 2.21478 0.00001 0.00200 0.00013 0.00209 2.21687 A60 1.82227 -0.00001 -0.00068 -0.00006 -0.00079 1.82148 A61 2.13381 0.00000 0.00430 0.00039 0.00473 2.13854 A62 2.18090 0.00001 0.00147 0.00038 0.00181 2.18271 A63 1.83100 -0.00001 -0.00077 -0.00012 -0.00093 1.83007 A64 1.62820 0.00000 -0.00134 0.00020 -0.00114 1.62705 A65 1.83342 0.00001 0.00009 -0.00001 0.00008 1.83350 A66 1.27985 0.00000 -0.00023 0.00008 -0.00015 1.27970 A67 1.62800 -0.00001 -0.00203 0.00008 -0.00196 1.62604 A68 1.83472 0.00002 0.00096 0.00005 0.00101 1.83573 A69 1.29144 0.00000 -0.00070 0.00000 -0.00071 1.29073 A70 1.63081 0.00000 -0.00175 0.00012 -0.00163 1.62918 A71 1.83882 0.00003 0.00081 0.00002 0.00084 1.83966 A72 1.28831 0.00002 -0.00045 -0.00003 -0.00050 1.28781 A73 1.62360 0.00001 -0.00068 0.00017 -0.00051 1.62310 A74 1.83416 0.00003 0.00034 0.00002 0.00036 1.83452 A75 1.27852 0.00000 -0.00019 0.00019 -0.00001 1.27851 A76 2.24205 0.00001 0.00200 0.00015 0.00215 2.24420 A77 2.25152 -0.00002 -0.00357 -0.00037 -0.00395 2.24757 A78 1.76553 0.00001 0.00066 0.00016 0.00083 1.76635 A79 2.26081 -0.00001 -0.00078 -0.00023 -0.00101 2.25980 A80 2.19548 0.00003 0.00122 0.00011 0.00133 2.19681 A81 1.78446 -0.00002 -0.00046 0.00008 -0.00038 1.78408 A82 2.26783 0.00000 -0.00015 -0.00016 -0.00032 2.26751 A83 2.18490 0.00002 0.00062 0.00024 0.00086 2.18576 A84 1.78621 -0.00002 -0.00060 -0.00006 -0.00065 1.78556 A85 2.23848 0.00002 0.00293 0.00011 0.00303 2.24151 A86 2.25404 0.00001 -0.00410 -0.00010 -0.00421 2.24982 A87 1.76565 -0.00003 0.00026 -0.00004 0.00023 1.76589 A88 2.39242 -0.00003 -0.00152 -0.00016 -0.00169 2.39073 A89 2.39167 -0.00002 -0.00105 -0.00012 -0.00116 2.39051 A90 1.56578 0.00001 0.00017 -0.00001 0.00017 1.56594 A91 1.56458 0.00001 -0.00038 0.00004 -0.00034 1.56424 A92 2.37276 -0.00001 0.00059 0.00012 0.00071 2.37348 A93 1.56606 -0.00002 -0.00123 -0.00022 -0.00145 1.56461 D1 -1.70478 0.00003 -0.00096 0.00007 -0.00091 -1.70569 D2 -1.60351 0.00000 0.00341 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-1.10116 D21 2.51291 -0.00003 -0.00762 -0.00089 -0.00841 2.50451 D22 0.26249 0.00001 0.01064 0.00152 0.01215 0.27464 D23 -0.22598 -0.00002 -0.01182 -0.00177 -0.01357 -0.23954 D24 -2.47640 0.00001 0.00644 0.00065 0.00699 -2.46941 D25 -1.65801 0.00002 -0.00835 -0.00104 -0.00938 -1.66739 D26 2.75371 0.00001 -0.00968 -0.00112 -0.01079 2.74291 D27 0.89952 0.00001 0.00198 0.00020 0.00219 0.90171 D28 -0.97195 0.00001 0.00065 0.00011 0.00078 -0.97117 D29 -0.35383 -0.00001 -0.00634 -0.00100 -0.00738 -0.36121 D30 -2.22530 -0.00002 -0.00767 -0.00109 -0.00880 -2.23409 D31 2.33528 0.00001 0.00087 0.00040 0.00126 2.33654 D32 0.46381 0.00001 -0.00046 0.00032 -0.00016 0.46366 D33 -2.79605 -0.00001 0.00737 0.00127 0.00862 -2.78743 D34 1.61219 0.00000 0.00714 0.00126 0.00839 1.62058 D35 0.96635 -0.00002 -0.00074 -0.00016 -0.00092 0.96543 D36 -0.90860 -0.00001 -0.00097 -0.00017 -0.00114 -0.90974 D37 2.21463 0.00000 0.00795 0.00111 0.00909 2.22372 D38 0.33968 0.00001 0.00772 0.00110 0.00886 0.34855 D39 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-1.54372 -0.00001 -0.00057 -0.00009 -0.00067 -1.54439 D58 0.52860 0.00000 0.00147 0.00013 0.00160 0.53020 D59 -2.60014 0.00001 0.00124 0.00032 0.00156 -2.59858 D60 2.59566 -0.00002 0.00053 -0.00025 0.00028 2.59593 D61 -0.53309 0.00000 0.00030 -0.00006 0.00024 -0.53285 D62 3.03945 0.00000 -0.00131 -0.00032 -0.00162 3.03783 D63 -1.11804 0.00001 -0.00070 -0.00018 -0.00089 -1.11893 D64 0.93861 0.00002 -0.00038 -0.00024 -0.00062 0.93799 D65 0.98815 -0.00003 -0.00167 -0.00045 -0.00212 0.98603 D66 3.11384 -0.00001 -0.00107 -0.00031 -0.00138 3.11245 D67 -1.11270 -0.00001 -0.00074 -0.00037 -0.00111 -1.11381 D68 -1.11409 -0.00001 -0.00113 -0.00036 -0.00149 -1.11558 D69 1.01160 0.00001 -0.00053 -0.00022 -0.00075 1.01084 D70 3.06825 0.00001 -0.00021 -0.00028 -0.00048 3.06777 D71 -1.70454 -0.00002 -0.00031 0.00007 -0.00026 -1.70481 D72 -0.44422 -0.00001 -0.00003 0.00035 0.00032 -0.44390 D73 1.50945 -0.00001 0.00066 -0.00014 0.00049 1.50994 D74 2.76978 0.00000 0.00094 0.00014 0.00107 2.77085 D75 1.68421 0.00001 -0.00020 0.00014 -0.00004 1.68417 D76 0.41551 0.00001 -0.00050 0.00006 -0.00045 0.41506 D77 -1.53073 0.00000 -0.00120 0.00037 -0.00080 -1.53153 D78 -2.79943 0.00000 -0.00150 0.00029 -0.00121 -2.80064 D79 2.98536 0.00001 -0.00689 0.00044 -0.00645 2.97891 D80 -0.16722 0.00000 -0.00725 0.00033 -0.00692 -0.17414 D81 0.83381 0.00000 -0.00714 0.00019 -0.00694 0.82687 D82 -2.31877 -0.00001 -0.00750 0.00008 -0.00741 -2.32619 D83 -1.16705 -0.00003 -0.00778 0.00023 -0.00754 -1.17459 D84 1.96356 -0.00004 -0.00814 0.00012 -0.00801 1.95554 D85 -1.65118 0.00000 -0.00030 0.00009 -0.00020 -1.65138 D86 -0.36635 0.00000 -0.00088 0.00023 -0.00065 -0.36701 D87 1.47684 0.00000 0.00221 -0.00001 0.00220 1.47905 D88 2.76167 0.00000 0.00162 0.00013 0.00175 2.76342 D89 1.62198 0.00001 0.00329 0.00010 0.00338 1.62536 D90 0.32521 0.00000 0.00457 0.00008 0.00466 0.32987 D91 -1.50631 0.00000 0.00085 0.00019 0.00103 -1.50528 D92 -2.80307 0.00000 0.00212 0.00018 0.00231 -2.80077 D93 3.12514 -0.00001 -0.00081 -0.00043 -0.00124 3.12390 D94 -0.00607 0.00000 -0.00047 -0.00033 -0.00080 -0.00687 D95 -1.62638 -0.00001 -0.00173 -0.00007 -0.00178 -1.62816 D96 -0.33218 0.00001 -0.00267 -0.00007 -0.00275 -0.33493 D97 1.50500 -0.00002 -0.00155 -0.00022 -0.00177 1.50323 D98 2.79920 -0.00001 -0.00250 -0.00023 -0.00274 2.79646 D99 1.66064 0.00000 -0.00136 -0.00008 -0.00144 1.65920 D100 0.37841 0.00000 -0.00097 -0.00032 -0.00128 0.37713 D101 -1.47055 0.00001 -0.00154 0.00007 -0.00146 -1.47202 D102 -2.75278 0.00001 -0.00115 -0.00016 -0.00131 -2.75408 D103 -1.86103 0.00001 0.00406 0.00099 0.00499 -1.85604 D104 0.64622 0.00001 0.01526 0.00190 0.01714 0.66336 D105 0.43840 -0.00005 -0.01642 -0.00186 -0.01828 0.42012 D106 2.94565 -0.00005 -0.00522 -0.00095 -0.00612 2.93952 D107 1.83291 -0.00001 -0.00396 -0.00056 -0.00445 1.82846 D108 -0.68617 -0.00002 -0.01409 -0.00188 -0.01594 -0.70211 D109 -0.45358 0.00004 0.01613 0.00213 0.01826 -0.43531 D110 -2.97266 0.00004 0.00600 0.00082 0.00678 -2.96589 D111 -1.80364 -0.00001 0.00145 0.00005 0.00148 -1.80216 D112 1.05871 -0.00001 -0.00361 -0.00025 -0.00388 1.05483 D113 0.07142 0.00002 0.00469 0.00047 0.00516 0.07658 D114 2.93377 0.00002 -0.00036 0.00017 -0.00019 2.93358 D115 1.82945 -0.00001 -0.00086 -0.00039 -0.00124 1.82821 D116 -0.94688 -0.00001 -0.00071 -0.00023 -0.00095 -0.94783 D117 -0.10270 -0.00001 -0.00208 -0.00036 -0.00244 -0.10514 D118 -2.87903 -0.00001 -0.00194 -0.00021 -0.00215 -2.88118 D119 -1.81907 0.00003 0.00138 0.00030 0.00169 -1.81738 D120 0.94992 0.00003 0.00078 0.00037 0.00116 0.95108 D121 0.11142 0.00000 0.00363 0.00009 0.00372 0.11513 D122 2.88040 0.00000 0.00304 0.00017 0.00319 2.88359 D123 1.80435 0.00001 -0.00252 -0.00003 -0.00254 1.80180 D124 -1.05278 0.00001 0.00251 0.00015 0.00268 -1.05010 D125 -0.07985 0.00000 -0.00594 -0.00023 -0.00616 -0.08601 D126 -2.93697 0.00000 -0.00091 -0.00005 -0.00094 -2.93791 D127 -0.38966 -0.00003 -0.00928 -0.00140 -0.01070 -0.40036 D128 2.23464 -0.00001 -0.00056 -0.00019 -0.00074 2.23390 D129 -2.21396 -0.00004 -0.00954 -0.00136 -0.01092 -2.22488 D130 0.41034 -0.00003 -0.00081 -0.00015 -0.00095 0.40939 D131 0.20837 0.00000 0.00133 -0.00065 0.00068 0.20904 D132 1.74691 0.00000 0.00096 -0.00027 0.00069 1.74760 D133 0.40704 0.00003 0.00999 0.00101 0.01102 0.41806 D134 -2.22322 0.00002 0.00052 0.00025 0.00076 -2.22246 D135 2.22146 0.00003 0.00992 0.00096 0.01091 2.23237 D136 -0.40880 0.00003 0.00045 0.00021 0.00065 -0.40815 D137 -0.18603 -0.00001 -0.00034 0.00013 -0.00021 -0.18624 D138 -1.74716 -0.00001 0.00003 -0.00023 -0.00019 -1.74735 D139 -0.94077 -0.00001 -0.01138 -0.00113 -0.01254 -0.95330 D140 1.64612 -0.00001 -0.00029 -0.00021 -0.00049 1.64563 D141 0.95924 0.00004 0.01104 0.00144 0.01251 0.97175 D142 -1.64687 0.00003 0.00094 0.00019 0.00112 -1.64575 D143 -0.59345 0.00001 0.00104 0.00014 0.00119 -0.59226 D144 2.24714 0.00001 0.00123 0.00004 0.00127 2.24841 D145 -2.42132 0.00000 0.00055 0.00022 0.00077 -2.42055 D146 0.41927 0.00001 0.00074 0.00011 0.00085 0.42012 D147 0.17439 -0.00001 0.00109 -0.00080 0.00029 0.17468 D148 1.72669 -0.00001 -0.00045 -0.00056 -0.00101 1.72568 D149 0.64348 -0.00001 -0.00538 -0.00029 -0.00568 0.63780 D150 -2.27802 0.00000 -0.00076 0.00002 -0.00074 -2.27876 D151 2.47255 0.00001 -0.00380 -0.00027 -0.00406 2.46849 D152 -0.44895 0.00002 0.00082 0.00005 0.00088 -0.44807 D153 -0.15426 0.00000 -0.00361 0.00044 -0.00318 -0.15744 D154 -1.70915 0.00001 -0.00095 0.00037 -0.00058 -1.70974 D155 -0.63532 0.00002 0.00576 0.00021 0.00597 -0.62935 D156 2.28256 0.00002 0.00107 0.00004 0.00110 2.28367 D157 -2.46791 -0.00001 0.00440 0.00022 0.00462 -2.46329 D158 0.44997 -0.00001 -0.00028 0.00005 -0.00024 0.44973 D159 0.15015 0.00000 0.00199 -0.00011 0.00189 0.15204 D160 1.70600 -0.00001 -0.00026 0.00000 -0.00026 1.70574 D161 0.58453 -0.00002 -0.00184 -0.00001 -0.00185 0.58268 D162 -2.24758 -0.00003 -0.00153 -0.00013 -0.00166 -2.24924 D163 2.41455 0.00000 -0.00127 -0.00004 -0.00132 2.41323 D164 -0.41755 0.00000 -0.00097 -0.00016 -0.00113 -0.41869 D165 -0.18000 0.00000 -0.00028 0.00083 0.00055 -0.17945 D166 -1.72675 0.00001 0.00061 0.00060 0.00121 -1.72554 D167 -1.25987 0.00000 0.00359 0.00038 0.00398 -1.25589 D168 1.65992 0.00000 -0.00005 0.00016 0.00013 1.66005 D169 1.19772 -0.00003 -0.00144 -0.00033 -0.00177 1.19595 D170 -1.65811 -0.00003 -0.00117 -0.00015 -0.00133 -1.65943 D171 -1.19324 0.00002 0.00179 0.00012 0.00191 -1.19133 D172 1.65858 0.00002 0.00133 0.00014 0.00147 1.66005 D173 1.24502 0.00000 -0.00402 -0.00030 -0.00433 1.24069 D174 -1.67001 -0.00001 -0.00057 -0.00018 -0.00077 -1.67078 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.034339 0.001800 NO RMS Displacement 0.006132 0.001200 NO Predicted change in Energy=-1.556425D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.409883 -0.271087 -1.771430 2 16 0 -4.678063 -0.607270 -4.388845 3 52 0 -3.125657 0.124703 4.235203 4 6 0 -4.591416 1.118892 -5.180891 5 48 0 -0.885312 -0.022211 2.409678 6 6 0 -3.424815 1.200818 -6.173713 7 48 0 -4.742686 2.427170 3.576647 8 6 0 -3.417971 2.516292 -6.926944 9 48 0 -4.774870 -2.224621 3.893637 10 8 0 -2.250174 2.664889 -7.663342 11 52 0 -2.309488 -0.294192 -2.123314 12 8 0 -4.312378 3.374478 -6.931221 13 52 0 -6.552455 2.386643 -1.294226 14 52 0 -6.601954 -2.812250 -0.931474 15 1 0 -5.552736 1.268387 -5.683154 16 52 0 0.560632 2.211303 1.253971 17 1 0 -4.505238 1.873707 -4.395695 18 52 0 0.513975 -2.391980 1.510551 19 1 0 -2.460677 1.080506 -5.666334 20 48 0 -1.035561 -2.601791 -0.981327 21 1 0 -3.484140 0.390330 -6.912637 22 48 0 -0.968953 2.091903 -1.244153 23 1 0 -2.255915 3.512999 -8.164121 24 52 0 -7.587277 2.800841 3.853218 25 52 0 -3.880075 4.936500 2.435026 26 52 0 -3.945377 -4.872089 3.094527 27 52 0 -7.625046 -2.510854 4.230334 28 48 0 -4.419604 4.051687 -0.330089 29 48 0 -8.133062 1.984051 1.071802 30 48 0 -8.162810 -2.084252 1.361664 31 48 0 -4.490975 -4.367772 0.234408 32 48 0 -1.327955 4.390006 1.267964 33 48 0 -1.395613 -4.524575 1.844012 34 52 0 -1.928195 4.762973 -1.646928 35 52 0 -2.019151 -5.291619 -0.981995 36 48 0 -8.679958 0.147478 3.972638 37 52 0 -10.190168 -0.018992 1.414551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.738511 0.000000 3 Te 6.438476 8.793176 0.000000 4 C 3.771784 1.901178 9.581215 0.000000 5 Cd 6.165658 7.806866 2.893660 8.523734 0.000000 6 C 5.048475 2.832943 10.468670 1.534068 9.034350 7 Cd 6.027243 8.524145 2.889608 8.856011 4.715996 8 C 6.190034 4.217395 11.419224 2.525550 10.001543 9 Cd 6.025986 8.439472 2.890656 9.672630 4.709714 10 O 7.301941 5.227236 12.198130 3.746209 10.514232 11 Te 3.120385 3.292536 6.424355 4.068510 4.759229 12 O 6.412340 4.738324 11.690096 2.868656 10.513546 13 Te 2.932017 4.696119 6.887227 4.534207 7.185958 14 Te 2.929858 4.529537 6.885120 6.128106 7.185235 15 H 4.206182 2.440978 10.274849 1.094876 9.431034 16 Te 7.138793 8.199369 5.179804 8.315312 2.900862 17 H 3.507890 2.486999 8.913734 1.092569 7.937976 18 Te 7.096596 8.058866 5.196569 9.119574 2.895209 19 H 5.069014 3.065513 9.969764 2.185676 8.301791 20 Cd 5.019078 5.371882 6.246155 6.642584 4.263299 21 H 5.529735 2.964824 11.156765 2.180781 9.686571 22 Cd 5.058023 5.561664 6.208429 5.437544 4.222198 23 H 8.070522 6.090658 12.883331 4.481738 11.233053 24 Te 6.768637 9.381383 5.216673 9.665364 7.414160 25 Te 6.866844 8.828102 5.192608 8.548820 5.792932 26 Te 6.855037 8.644441 5.190473 10.236784 5.775321 27 Te 6.778250 9.305837 5.214469 10.533239 7.411622 28 Cd 4.663098 6.184349 6.159333 5.671074 6.049313 29 Cd 4.537104 6.962085 6.207929 7.237950 7.638382 30 Cd 4.547796 6.884279 6.205612 8.112953 7.636250 31 Cd 4.653021 5.962453 6.168694 7.709671 6.051157 32 Cd 6.901148 8.258055 5.498095 7.933353 4.578985 33 Cd 6.875896 8.060289 5.506962 9.560917 4.566362 34 Te 6.122043 6.627170 7.585969 5.732448 6.359374 35 Te 6.109502 6.373348 7.601319 8.083435 6.368335 36 Cd 6.622907 9.300495 5.560550 10.072086 7.951612 37 Te 5.750230 8.025508 7.608157 8.725861 9.357918 6 7 8 9 10 6 C 0.000000 7 Cd 9.915152 0.000000 8 C 1.515875 10.587173 0.000000 9 Cd 10.719506 4.662690 11.891274 0.000000 10 O 2.396305 11.515488 1.388565 12.800201 0.000000 11 Te 4.459231 6.768737 5.674718 6.782946 6.281050 12 O 2.467060 10.559253 1.239543 12.195956 2.300479 13 Te 5.915887 5.196374 6.447427 7.165018 7.691078 14 Te 7.326663 7.157621 8.629992 5.192806 9.708506 15 H 2.184779 9.367116 2.767942 10.223556 4.096130 16 Te 8.489721 5.793669 9.102180 7.423802 9.360814 17 H 2.186651 7.995056 2.828832 9.251054 4.048308 18 Te 9.352549 7.424650 10.523434 5.803360 10.833870 19 H 1.096116 9.615288 2.137061 10.376531 2.557854 20 Cd 6.865075 7.733586 8.198843 6.155482 8.594331 21 H 1.098371 10.759077 2.127040 11.192833 2.694411 22 Cd 5.579055 6.131360 6.202573 7.714549 6.570831 23 H 3.267144 12.050256 1.968351 13.588779 0.984938 24 Te 10.973856 2.882329 11.561833 5.759039 12.693869 25 Te 9.395370 2.888621 9.680776 7.362734 10.478255 26 Te 11.092856 7.358486 12.461790 2.887165 13.244300 27 Te 11.817896 5.754944 12.940500 2.884233 14.040552 28 Cd 6.577614 4.243350 6.846839 7.573513 7.772145 29 Cd 8.676320 4.238543 9.300285 6.078908 10.553418 30 Cd 9.488003 6.079171 10.600921 4.231870 11.788314 31 Cd 8.556279 7.576619 9.991328 4.250135 10.809901 32 Cd 8.363390 4.565428 8.662303 7.907507 9.143015 33 Cd 10.058912 7.907697 11.427748 4.572759 11.950249 34 Te 5.951521 6.376760 5.928370 9.360976 6.379879 35 Te 8.430989 9.369021 9.912749 6.385315 10.392295 36 Cd 11.474951 4.566828 12.332910 4.569771 13.530540 37 Te 10.239126 6.350861 11.039514 6.351072 12.355358 11 12 13 14 15 11 Te 0.000000 12 O 6.370767 0.000000 13 Te 5.086947 6.145687 0.000000 14 Te 5.117261 8.917102 5.211768 0.000000 15 H 5.062881 2.744408 4.638171 6.350662 0.000000 16 Te 5.091281 9.596696 7.557782 9.017477 9.294410 17 H 3.832077 2.952694 3.751441 6.193160 1.766696 18 Te 5.057433 11.305274 8.979779 7.535022 10.097160 19 H 3.803373 3.207965 6.128946 7.397474 3.097807 20 Cd 2.872637 9.047351 7.444361 5.570593 7.582237 21 H 4.978554 3.097009 6.705697 7.466699 2.561581 22 Cd 2.874613 6.720582 5.591500 7.475237 6.433814 23 H 7.140653 2.401723 8.180733 10.545521 4.697074 24 Te 8.552965 11.285306 5.266744 7.441164 9.870672 25 Te 7.113743 9.505439 5.248876 8.876095 9.064088 26 Te 7.131559 12.986769 8.873962 5.244904 10.832207 27 Te 8.575406 13.045735 7.460341 5.270847 10.809920 28 Cd 5.153145 6.636645 2.872452 7.227582 6.138897 29 Cd 7.022333 8.976596 2.873758 5.418663 7.266339 30 Cd 7.043491 10.648732 5.443886 2.867880 8.226915 31 Cd 5.187658 10.550856 7.225548 2.869697 8.240822 32 Cd 5.865652 8.784344 6.154160 9.193752 8.712710 33 Cd 5.871200 12.161713 9.176410 6.143400 10.368139 34 Te 5.093843 5.961207 5.211058 8.929719 6.452948 35 Te 5.134315 10.758876 8.922110 5.210749 8.810266 36 Cd 8.828283 12.181273 6.105733 6.093308 10.211281 37 Te 8.642762 10.757135 5.133956 5.116777 8.575578 16 17 18 19 20 16 Te 0.000000 17 H 7.595770 0.000000 18 Te 4.610664 8.847164 0.000000 19 H 7.635289 2.534546 8.509665 0.000000 20 Cd 5.541684 6.612613 2.941860 6.126954 0.000000 21 H 9.293526 3.094842 9.730173 1.754164 7.080168 22 Cd 2.931640 4.741849 5.467419 4.775337 4.701519 23 H 9.916038 4.684844 11.667919 3.492547 9.511701 24 Te 8.572751 8.854553 9.903724 10.948217 9.771706 25 Te 5.342422 7.512008 8.594704 9.083800 8.751489 26 Te 8.594545 10.095674 5.342821 10.695345 5.498533 27 Te 9.907716 10.166905 8.582250 11.726578 8.401845 28 Cd 5.540669 4.613033 8.321598 6.414112 7.492972 29 Cd 8.698571 6.562530 9.701205 8.854085 8.695965 30 Cd 9.724291 7.886093 8.683517 9.587637 7.520315 31 Cd 8.357181 7.771365 5.530084 8.283997 4.066520 32 Cd 2.883349 6.964475 7.031848 7.766617 7.350512 33 Cd 7.038970 9.462649 2.881959 9.431681 3.436463 34 Te 4.595704 4.748128 8.193120 5.477200 7.448461 35 Te 8.243098 8.317204 4.586657 7.920983 2.864022 36 Cd 9.850839 9.509845 9.850843 11.509118 9.515096 37 Te 10.980880 8.346239 10.964441 10.540060 9.809073 21 22 23 24 25 21 H 0.000000 22 Cd 6.430648 0.000000 23 H 3.581314 7.180650 0.000000 24 Te 11.770724 8.383794 13.166132 0.000000 25 Te 10.402078 5.486595 10.816939 4.507289 0.000000 26 Te 11.315879 8.728140 14.139347 8.527186 9.830952 27 Te 12.236412 9.770310 14.789756 5.325199 8.527076 28 Cd 7.590163 4.072255 8.145170 5.394332 2.952938 29 Cd 9.375696 7.529922 11.053543 2.949797 5.353805 30 Cd 9.822300 8.716773 12.528416 5.513910 8.293665 31 Cd 8.644854 7.504544 11.731893 8.606503 9.580470 32 Cd 9.357819 3.423579 9.518113 6.956156 2.859022 33 Cd 10.256566 7.314136 12.864892 9.799761 9.799683 34 Te 7.019164 2.866529 6.644068 8.131837 4.527946 35 Te 8.342857 7.462442 11.364871 10.948572 10.943194 36 Cd 12.064191 9.510799 14.138457 2.872028 6.952543 37 Te 10.699552 9.826260 12.929744 4.546823 8.087988 26 27 28 29 30 26 Te 0.000000 27 Te 4.517239 0.000000 28 Cd 9.570091 8.610415 0.000000 29 Cd 8.284611 5.517117 4.475509 0.000000 30 Cd 5.344304 2.949652 7.383993 4.078724 0.000000 31 Cd 2.955046 5.407215 8.438663 7.369646 4.468506 32 Cd 9.796613 9.800554 3.496645 7.220566 9.414884 33 Cd 2.861092 6.968173 9.350053 9.399560 7.209909 34 Te 10.926336 10.950108 2.906392 7.322176 9.736865 35 Te 4.528176 8.144145 9.668739 9.722827 7.316044 36 Cd 6.955817 2.871581 7.204645 3.476629 3.473506 37 Te 8.085313 4.551688 7.274174 2.891599 2.894525 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.368651 0.000000 33 Cd 3.492375 8.933430 0.000000 34 Te 9.668390 2.999331 9.936239 0.000000 35 Te 2.905692 9.963630 2.993906 10.076965 0.000000 36 Cd 7.204820 8.908774 8.911835 9.923135 9.924642 37 Te 7.265358 9.899474 9.890850 10.024971 10.015466 36 37 36 Cd 0.000000 37 Te 2.975274 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.211470 -0.173734 2.917168 2 16 0 1.628203 0.938597 4.979940 3 52 0 -0.699979 0.048655 -3.452587 4 6 0 3.104217 -0.205126 5.337371 5 48 0 1.465476 1.843559 -2.772590 6 6 0 4.348738 0.614947 5.700709 7 48 0 -0.030792 -2.624794 -2.583857 8 6 0 5.500920 -0.271166 6.131005 9 48 0 -3.078981 0.858915 -2.024399 10 8 0 6.674907 0.459933 6.254950 11 52 0 2.364413 1.843439 1.900971 12 8 0 5.454981 -1.487252 6.366568 13 52 0 0.910031 -2.992545 2.513389 14 52 0 -2.509168 0.891110 3.136949 15 1 0 2.793735 -0.846703 6.168474 16 52 0 4.298695 1.220790 -2.767220 17 1 0 3.283670 -0.846239 4.471071 18 52 0 1.297778 4.667520 -2.156675 19 1 0 4.676919 1.235236 4.858682 20 48 0 1.256842 4.232243 0.752517 21 1 0 4.131815 1.308421 6.524394 22 48 0 4.329586 0.729948 0.122872 23 1 0 7.417811 -0.115439 6.550152 24 52 0 -1.766937 -4.737663 -1.673138 25 52 0 2.588798 -3.826481 -2.389365 26 52 0 -3.832926 3.522089 -1.202940 27 52 0 -5.254865 -0.762689 -1.047298 28 48 0 2.904539 -3.070966 0.447772 29 48 0 -1.405860 -4.035546 1.169037 30 48 0 -4.078297 -0.991727 1.647823 31 48 0 -2.616954 3.227499 1.474171 32 48 0 4.419170 -1.630443 -2.355318 33 48 0 -1.412378 5.046657 -1.252794 34 52 0 5.542197 -1.850749 0.417093 35 52 0 -1.051293 5.668732 1.653426 36 48 0 -4.176029 -3.415678 -0.838168 37 52 0 -4.135430 -3.849340 2.105053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109331 0.0105788 0.0082166 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3382.9459726254 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13228 LenP2D= 32984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44881357 A.U. after 11 cycles Convg = 0.6108D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13228 LenP2D= 32984. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000080874 -0.000066282 0.000040514 2 16 -0.000012552 0.000018992 -0.000040056 3 52 -0.000024036 -0.000001643 -0.000002904 4 6 -0.000019407 0.000012994 0.000038364 5 48 0.000034604 0.000034717 0.000019046 6 6 0.000041121 0.000006137 0.000041886 7 48 0.000053997 0.000002330 0.000042019 8 6 0.000073292 -0.000000891 -0.000009118 9 48 -0.000008314 -0.000045408 0.000035631 10 8 -0.000030924 0.000003321 0.000016099 11 52 0.000084749 -0.000008032 -0.000053990 12 8 -0.000034095 0.000002827 -0.000011939 13 52 -0.000030591 0.000014373 -0.000014423 14 52 -0.000081100 -0.000020543 0.000021941 15 1 0.000005869 0.000002720 -0.000012586 16 52 -0.000021967 -0.000007343 0.000005535 17 1 0.000000067 -0.000005997 0.000002483 18 52 -0.000009576 0.000007669 0.000012028 19 1 -0.000013752 -0.000002175 -0.000019503 20 48 -0.000006445 -0.000025083 -0.000001811 21 1 -0.000025599 -0.000010467 -0.000010554 22 48 -0.000041173 0.000016178 -0.000018537 23 1 0.000000644 0.000004640 -0.000003656 24 52 -0.000001385 0.000000931 -0.000009769 25 52 -0.000044479 -0.000028177 -0.000036072 26 52 -0.000006419 0.000045220 -0.000043693 27 52 0.000011762 0.000032107 -0.000014722 28 48 0.000015130 0.000024840 0.000027580 29 48 -0.000035758 -0.000009495 -0.000018304 30 48 -0.000015961 0.000005850 -0.000015214 31 48 0.000000014 0.000003670 0.000003796 32 48 0.000026478 -0.000002990 0.000019320 33 48 0.000008768 -0.000008085 0.000021758 34 52 0.000004643 -0.000003504 -0.000017911 35 52 0.000008431 -0.000002992 -0.000018649 36 48 0.000010450 0.000001643 0.000012413 37 52 0.000002641 0.000007950 0.000013002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084749 RMS 0.000026945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000146687 RMS 0.000016959 Search for a local minimum. Step number 50 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 DE= -7.27D-06 DEPred=-1.56D-06 R= 4.67D+00 SS= 1.41D+00 RLast= 7.42D-02 DXNew= 4.8468D+00 2.2265D-01 Trust test= 4.67D+00 RLast= 7.42D-02 DXMaxT set to 2.88D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 -1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00094 0.00136 0.00203 0.00249 0.00393 Eigenvalues --- 0.00636 0.00712 0.00901 0.00932 0.01106 Eigenvalues --- 0.01245 0.01404 0.01455 0.01707 0.01751 Eigenvalues --- 0.01926 0.01978 0.02048 0.02449 0.02493 Eigenvalues --- 0.02878 0.03295 0.03625 0.03787 0.04069 Eigenvalues --- 0.04237 0.04443 0.04682 0.04834 0.05073 Eigenvalues --- 0.05106 0.05219 0.05295 0.05559 0.05784 Eigenvalues --- 0.06053 0.06115 0.06290 0.06374 0.06512 Eigenvalues --- 0.06642 0.06647 0.06774 0.06953 0.06982 Eigenvalues --- 0.07023 0.07267 0.07298 0.07364 0.07459 Eigenvalues --- 0.07475 0.07575 0.07645 0.07675 0.07760 Eigenvalues --- 0.07859 0.07901 0.08091 0.08302 0.08419 Eigenvalues --- 0.08436 0.08536 0.08687 0.08901 0.09131 Eigenvalues --- 0.09278 0.09403 0.09588 0.09893 0.10159 Eigenvalues --- 0.10248 0.10553 0.11265 0.11657 0.11927 Eigenvalues --- 0.12006 0.12153 0.12989 0.13295 0.13469 Eigenvalues --- 0.14054 0.14531 0.15263 0.15456 0.15863 Eigenvalues --- 0.16713 0.17034 0.18088 0.19012 0.20156 Eigenvalues --- 0.22126 0.22547 0.22706 0.24505 0.25680 Eigenvalues --- 0.26514 0.28797 0.30160 0.36298 0.37234 Eigenvalues --- 0.37284 0.37406 0.47523 0.54550 0.82924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-3.39317769D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.75961 -1.30135 0.36214 0.37271 -0.19310 Iteration 1 RMS(Cart)= 0.00282031 RMS(Int)= 0.00001177 Iteration 2 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000617 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.17504 0.00000 0.00252 0.00000 0.00253 5.17756 R2 12.16696 0.00001 -0.00514 0.00138 -0.00376 12.16320 R3 5.89667 0.00005 -0.00154 0.00024 -0.00129 5.89539 R4 5.54071 0.00004 0.00039 0.00022 0.00061 5.54132 R5 5.53663 0.00004 0.00084 0.00017 0.00101 5.53764 R6 3.59271 0.00000 -0.00062 0.00014 -0.00049 3.59222 R7 5.46823 0.00001 -0.00027 -0.00008 -0.00035 5.46787 R8 5.46057 -0.00002 0.00031 -0.00003 0.00029 5.46085 R9 5.46255 0.00000 0.00027 0.00014 0.00041 5.46296 R10 2.89897 0.00001 0.00024 -0.00004 0.00020 2.89917 R11 2.06901 0.00000 0.00006 -0.00002 0.00004 2.06906 R12 2.06466 0.00000 0.00008 -0.00001 0.00007 2.06472 R13 5.48183 -0.00001 -0.00009 -0.00005 -0.00015 5.48168 R14 5.47115 0.00001 0.00052 -0.00007 0.00043 5.47159 R15 2.86459 0.00001 0.00006 -0.00002 0.00004 2.86462 R16 2.07136 -0.00002 -0.00020 0.00001 -0.00018 2.07118 R17 2.07562 0.00002 0.00016 0.00000 0.00016 2.07578 R18 5.44681 0.00001 0.00024 0.00003 0.00027 5.44708 R19 5.45870 -0.00001 -0.00042 0.00013 -0.00029 5.45841 R20 2.62401 -0.00003 -0.00018 -0.00002 -0.00020 2.62381 R21 2.34240 0.00003 0.00003 0.00002 0.00005 2.34245 R22 5.45595 -0.00003 -0.00066 0.00006 -0.00060 5.45535 R23 5.45041 -0.00001 -0.00060 0.00005 -0.00055 5.44986 R24 1.86126 0.00001 0.00005 -0.00001 0.00004 1.86130 R25 5.42850 0.00001 -0.00009 0.00018 0.00010 5.42860 R26 5.43223 0.00000 -0.00009 0.00006 -0.00003 5.43221 R27 5.42815 0.00001 -0.00053 0.00004 -0.00049 5.42766 R28 5.43061 0.00001 -0.00035 0.00008 -0.00027 5.43035 R29 5.41951 0.00000 0.00007 0.00008 0.00015 5.41966 R30 5.42294 0.00001 -0.00017 -0.00002 -0.00020 5.42274 R31 5.54000 0.00003 0.00061 -0.00001 0.00060 5.54060 R32 5.44874 -0.00002 -0.00039 -0.00008 -0.00047 5.44827 R33 5.55931 0.00003 0.00039 0.00015 0.00054 5.55985 R34 5.44611 0.00000 -0.00012 -0.00007 -0.00019 5.44592 R35 5.41222 0.00000 0.00011 0.00006 0.00017 5.41239 R36 5.41695 0.00000 0.00031 0.00003 0.00034 5.41729 R37 5.57431 0.00001 0.00073 0.00009 0.00082 5.57513 R38 5.42735 -0.00001 -0.00043 0.00000 -0.00043 5.42691 R39 5.58024 -0.00002 -0.00061 -0.00025 -0.00087 5.57938 R40 5.40277 0.00000 0.00035 0.00015 0.00051 5.40327 R41 5.58423 -0.00001 -0.00061 -0.00005 -0.00066 5.58357 R42 5.40668 -0.00001 0.00018 0.00006 0.00024 5.40692 R43 5.57403 0.00000 0.00066 0.00002 0.00068 5.57472 R44 5.42650 -0.00001 -0.00054 0.00005 -0.00049 5.42601 R45 5.49228 0.00001 -0.00026 0.00004 -0.00022 5.49206 R46 5.46433 -0.00001 -0.00027 -0.00017 -0.00044 5.46389 R47 5.46986 0.00000 -0.00012 -0.00002 -0.00015 5.46971 R48 5.49096 0.00002 0.00037 0.00013 0.00050 5.49146 A1 2.50548 0.00002 0.00425 0.00104 0.00530 2.51078 A2 1.18725 0.00000 -0.00021 0.00020 -0.00001 1.18724 A3 1.95085 -0.00003 -0.00056 -0.00057 -0.00114 1.94972 A4 1.85070 0.00003 -0.00131 0.00051 -0.00081 1.84989 A5 1.32137 0.00002 0.00449 0.00078 0.00528 1.32665 A6 1.50143 0.00000 0.00001 -0.00015 -0.00014 1.50129 A7 1.50095 0.00001 0.00031 -0.00013 0.00017 1.50112 A8 1.99573 0.00001 0.00245 0.00041 0.00286 1.99858 A9 2.01548 0.00003 0.00169 0.00048 0.00216 2.01764 A10 2.19073 -0.00003 -0.00230 -0.00073 -0.00305 2.18768 A11 1.87434 -0.00015 0.00031 -0.00042 -0.00011 1.87423 A12 1.24823 -0.00001 -0.00129 -0.00029 -0.00158 1.24665 A13 1.20020 0.00000 0.00035 0.00009 0.00044 1.20064 A14 1.19973 0.00000 0.00086 -0.00005 0.00081 1.20054 A15 1.90703 -0.00002 -0.00054 -0.00020 -0.00075 1.90628 A16 1.90277 0.00001 -0.00034 -0.00007 -0.00041 1.90237 A17 1.87695 0.00000 0.00077 0.00002 0.00079 1.87774 A18 1.93132 0.00002 0.00029 0.00001 0.00030 1.93162 A19 1.84946 0.00000 0.00023 -0.00010 0.00013 1.84959 A20 1.90864 -0.00001 0.00004 -0.00003 0.00001 1.90865 A21 1.94284 -0.00002 -0.00025 -0.00008 -0.00033 1.94251 A22 1.94790 0.00000 -0.00019 0.00015 -0.00003 1.94787 A23 1.88032 0.00001 -0.00011 0.00004 -0.00008 1.88025 A24 2.21200 0.00001 0.00052 0.00029 0.00081 2.21281 A25 2.22897 -0.00002 0.00044 0.00005 0.00049 2.22946 A26 1.83960 0.00001 -0.00097 -0.00030 -0.00127 1.83833 A27 1.95127 -0.00002 -0.00023 -0.00002 -0.00025 1.95102 A28 1.94278 0.00001 0.00030 0.00005 0.00035 1.94313 A29 1.93361 -0.00001 -0.00069 0.00015 -0.00054 1.93307 A30 1.89788 0.00001 0.00057 -0.00004 0.00053 1.89842 A31 1.88211 0.00001 -0.00034 -0.00005 -0.00039 1.88172 A32 1.85243 0.00000 0.00042 -0.00012 0.00031 1.85273 A33 2.25713 0.00001 -0.00067 0.00005 -0.00062 2.25651 A34 2.23337 0.00002 -0.00012 0.00020 0.00008 2.23345 A35 1.79263 -0.00004 0.00079 -0.00025 0.00054 1.79317 A36 1.93926 0.00003 0.00018 0.00001 0.00019 1.93945 A37 2.21338 -0.00003 -0.00020 -0.00002 -0.00023 2.21316 A38 2.13048 0.00000 0.00001 0.00001 0.00003 2.13051 A39 2.23197 -0.00001 -0.00009 0.00007 -0.00003 2.23194 A40 2.25320 -0.00001 -0.00063 -0.00002 -0.00065 2.25255 A41 1.79797 0.00002 0.00072 -0.00005 0.00067 1.79864 A42 1.93573 0.00000 0.00003 0.00000 0.00003 1.93576 A43 1.98422 -0.00002 -0.00377 -0.00072 -0.00451 1.97971 A44 2.00723 -0.00003 -0.00452 -0.00095 -0.00549 2.00174 A45 1.91601 0.00003 -0.00095 -0.00001 -0.00100 1.91501 A46 1.86577 0.00000 -0.00023 0.00002 -0.00022 1.86555 A47 1.79399 0.00001 0.00121 0.00044 0.00166 1.79565 A48 1.78570 0.00000 -0.00001 0.00000 -0.00001 1.78569 A49 1.80339 0.00000 0.00087 0.00036 0.00124 1.80463 A50 1.86222 -0.00004 -0.00012 -0.00021 -0.00033 1.86189 A51 1.78555 0.00002 -0.00109 0.00025 -0.00084 1.78471 A52 1.61888 0.00002 -0.00010 0.00042 0.00031 1.61919 A53 1.82695 0.00000 0.00012 0.00007 0.00019 1.82714 A54 1.25893 0.00001 0.00030 0.00005 0.00035 1.25928 A55 1.63771 0.00002 -0.00014 0.00046 0.00031 1.63802 A56 1.82297 0.00001 -0.00002 0.00009 0.00007 1.82304 A57 1.26215 0.00000 0.00005 0.00007 0.00013 1.26228 A58 2.10950 -0.00002 0.00210 0.00020 0.00232 2.11182 A59 2.21687 -0.00001 0.00066 0.00004 0.00069 2.21756 A60 1.82148 0.00002 -0.00027 0.00011 -0.00016 1.82132 A61 2.13854 -0.00001 0.00213 0.00021 0.00235 2.14089 A62 2.18271 0.00002 0.00076 0.00033 0.00108 2.18379 A63 1.83007 0.00000 -0.00045 0.00000 -0.00046 1.82960 A64 1.62705 0.00002 -0.00043 0.00039 -0.00004 1.62702 A65 1.83350 -0.00001 0.00002 -0.00003 -0.00001 1.83349 A66 1.27970 -0.00001 -0.00001 -0.00015 -0.00016 1.27954 A67 1.62604 0.00002 -0.00055 0.00021 -0.00034 1.62571 A68 1.83573 -0.00001 0.00038 0.00001 0.00039 1.83612 A69 1.29073 0.00000 -0.00018 -0.00004 -0.00023 1.29050 A70 1.62918 0.00002 -0.00039 0.00022 -0.00017 1.62901 A71 1.83966 0.00001 0.00052 -0.00002 0.00050 1.84017 A72 1.28781 0.00002 0.00005 0.00004 0.00009 1.28790 A73 1.62310 0.00002 -0.00006 0.00026 0.00020 1.62330 A74 1.83452 0.00001 0.00034 -0.00003 0.00031 1.83483 A75 1.27851 0.00000 0.00023 -0.00010 0.00012 1.27864 A76 2.24420 -0.00001 0.00078 0.00010 0.00087 2.24508 A77 2.24757 -0.00001 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-1.59877 D3 0.29337 0.00002 0.00451 0.00077 0.00528 0.29864 D4 2.73644 -0.00003 -0.00056 -0.00030 -0.00085 2.73558 D5 0.09090 -0.00002 0.00092 -0.00072 0.00020 0.09110 D6 2.18886 -0.00004 0.00086 -0.00084 0.00002 2.18888 D7 -2.00208 -0.00004 0.00103 -0.00084 0.00019 -2.00190 D8 -0.00971 0.00001 0.00032 0.00009 0.00041 -0.00930 D9 2.08825 -0.00001 0.00026 -0.00003 0.00023 2.08848 D10 -2.10269 -0.00001 0.00043 -0.00003 0.00039 -2.10230 D11 -2.04072 0.00001 -0.00133 -0.00023 -0.00157 -2.04229 D12 0.05723 -0.00001 -0.00139 -0.00035 -0.00175 0.05548 D13 2.14948 -0.00001 -0.00122 -0.00035 -0.00158 2.14789 D14 2.04226 0.00004 0.00104 0.00048 0.00152 2.04377 D15 -2.14297 0.00002 0.00098 0.00035 0.00134 -2.14163 D16 -0.05073 0.00002 0.00115 0.00035 0.00150 -0.04923 D17 -1.94849 -0.00003 -0.00463 -0.00142 -0.00603 -1.95453 D18 2.10482 -0.00002 0.00437 0.00014 0.00449 2.10932 D19 1.12871 0.00000 -0.00465 -0.00081 -0.00544 1.12327 D20 -1.10116 0.00000 0.00435 0.00075 0.00509 -1.09607 D21 2.50451 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0.00004 -0.00004 -0.00001 -1.54439 D58 0.53020 0.00000 0.00011 0.00001 0.00012 0.53032 D59 -2.59858 0.00002 0.00089 0.00029 0.00118 -2.59740 D60 2.59593 -0.00002 -0.00029 -0.00026 -0.00055 2.59538 D61 -0.53285 0.00000 0.00049 0.00002 0.00052 -0.53233 D62 3.03783 -0.00001 -0.00117 -0.00085 -0.00202 3.03581 D63 -1.11893 0.00000 -0.00039 -0.00087 -0.00126 -1.12019 D64 0.93799 0.00001 -0.00011 -0.00088 -0.00100 0.93699 D65 0.98603 -0.00001 -0.00148 -0.00068 -0.00216 0.98386 D66 3.11245 0.00000 -0.00070 -0.00070 -0.00140 3.11105 D67 -1.11381 0.00000 -0.00043 -0.00072 -0.00114 -1.11495 D68 -1.11558 -0.00001 -0.00104 -0.00078 -0.00182 -1.11740 D69 1.01084 0.00000 -0.00026 -0.00080 -0.00106 1.00978 D70 3.06777 0.00001 0.00002 -0.00081 -0.00080 3.06697 D71 -1.70481 0.00000 -0.00007 0.00029 0.00021 -1.70459 D72 -0.44390 0.00001 0.00020 0.00045 0.00065 -0.44324 D73 1.50994 -0.00002 0.00013 -0.00026 -0.00013 1.50981 D74 2.77085 0.00000 0.00041 -0.00010 0.00030 2.77116 D75 1.68417 0.00000 -0.00003 -0.00008 -0.00011 1.68405 D76 0.41506 0.00000 -0.00005 -0.00027 -0.00033 0.41473 D77 -1.53153 0.00001 -0.00024 0.00049 0.00025 -1.53128 D78 -2.80064 0.00001 -0.00025 0.00030 0.00004 -2.80060 D79 2.97891 0.00001 -0.00765 -0.00043 -0.00808 2.97083 D80 -0.17414 0.00000 -0.00818 -0.00050 -0.00867 -0.18281 D81 0.82687 0.00000 -0.00828 -0.00046 -0.00873 0.81813 D82 -2.32619 -0.00001 -0.00880 -0.00053 -0.00933 -2.33551 D83 -1.17459 -0.00001 -0.00889 -0.00028 -0.00916 -1.18376 D84 1.95554 -0.00002 -0.00941 -0.00035 -0.00976 1.94578 D85 -1.65138 0.00001 -0.00009 0.00034 0.00025 -1.65113 D86 -0.36701 0.00001 -0.00021 0.00029 0.00007 -0.36693 D87 1.47905 0.00000 0.00061 -0.00012 0.00049 1.47954 D88 2.76342 0.00000 0.00049 -0.00017 0.00031 2.76373 D89 1.62536 -0.00001 0.00111 -0.00009 0.00102 1.62638 D90 0.32987 -0.00002 0.00146 -0.00010 0.00136 0.33123 D91 -1.50528 0.00000 0.00043 0.00036 0.00079 -1.50448 D92 -2.80077 0.00000 0.00078 0.00035 0.00113 -2.79964 D93 3.12390 -0.00001 -0.00116 0.00008 -0.00108 3.12282 D94 -0.00687 0.00000 -0.00066 0.00015 -0.00051 -0.00738 D95 -1.62816 0.00000 -0.00046 0.00002 -0.00044 -1.62860 D96 -0.33493 0.00002 -0.00053 0.00012 -0.00041 -0.33534 D97 1.50323 -0.00002 -0.00109 -0.00020 -0.00130 1.50193 D98 2.79646 0.00000 -0.00115 -0.00010 -0.00126 2.79519 D99 1.65920 0.00000 -0.00070 -0.00010 -0.00080 1.65840 D100 0.37713 0.00000 -0.00091 -0.00007 -0.00098 0.37615 D101 -1.47202 0.00002 -0.00006 0.00012 0.00006 -1.47195 D102 -2.75408 0.00001 -0.00028 0.00016 -0.00011 -2.75420 D103 -1.85604 0.00001 0.00242 0.00056 0.00296 -1.85308 D104 0.66336 0.00001 0.00764 0.00135 0.00898 0.67234 D105 0.42012 -0.00002 -0.00784 -0.00138 -0.00922 0.41089 D106 2.93952 -0.00002 -0.00263 -0.00059 -0.00321 2.93632 D107 1.82846 -0.00001 -0.00212 -0.00017 -0.00227 1.82619 D108 -0.70211 -0.00002 -0.00716 -0.00133 -0.00849 -0.71060 D109 -0.43531 0.00002 0.00785 0.00166 0.00952 -0.42580 D110 -2.96589 0.00001 0.00282 0.00050 0.00330 -2.96259 D111 -1.80216 0.00000 0.00088 -0.00001 0.00086 -1.80130 D112 1.05483 0.00000 -0.00138 -0.00028 -0.00167 1.05316 D113 0.07658 0.00002 0.00213 0.00048 0.00261 0.07919 D114 2.93358 0.00001 -0.00013 0.00021 0.00007 2.93365 D115 1.82821 -0.00002 -0.00099 -0.00019 -0.00118 1.82703 D116 -0.94783 -0.00001 -0.00054 -0.00007 -0.00062 -0.94845 D117 -0.10514 -0.00002 -0.00113 -0.00035 -0.00148 -0.10662 D118 -2.88118 -0.00001 -0.00068 -0.00024 -0.00092 -2.88210 D119 -1.81738 0.00002 0.00135 0.00010 0.00146 -1.81591 D120 0.95108 0.00002 0.00134 0.00011 0.00145 0.95254 D121 0.11513 -0.00001 0.00115 0.00008 0.00123 0.11636 D122 2.88359 -0.00001 0.00114 0.00008 0.00122 2.88481 D123 1.80180 0.00001 -0.00158 0.00027 -0.00130 1.80050 D124 -1.05010 0.00001 0.00026 0.00036 0.00063 -1.04946 D125 -0.08601 0.00001 -0.00208 -0.00015 -0.00223 -0.08824 D126 -2.93791 0.00001 -0.00024 -0.00006 -0.00029 -2.93820 D127 -0.40036 -0.00001 -0.00452 -0.00116 -0.00568 -0.40605 D128 2.23390 0.00000 -0.00016 -0.00010 -0.00026 2.23364 D129 -2.22488 -0.00001 -0.00467 -0.00109 -0.00577 -2.23065 D130 0.40939 0.00000 -0.00031 -0.00004 -0.00035 0.40904 D131 0.20904 -0.00002 0.00011 -0.00054 -0.00043 0.20862 D132 1.74760 0.00000 0.00004 -0.00010 -0.00006 1.74754 D133 0.41806 0.00000 0.00459 0.00075 0.00535 0.42341 D134 -2.22246 0.00001 0.00030 0.00014 0.00044 -2.22201 D135 2.23237 0.00001 0.00462 0.00070 0.00533 2.23769 D136 -0.40815 0.00001 0.00033 0.00009 0.00042 -0.40773 D137 -0.18624 0.00001 -0.00015 0.00056 0.00041 -0.18583 D138 -1.74735 -0.00001 -0.00002 0.00007 0.00006 -1.74729 D139 -0.95330 -0.00001 -0.00530 -0.00096 -0.00626 -0.95957 D140 1.64563 -0.00002 -0.00011 -0.00024 -0.00035 1.64528 D141 0.97175 0.00002 0.00544 0.00114 0.00659 0.97834 D142 -1.64575 0.00002 0.00043 0.00010 0.00053 -1.64522 D143 -0.59226 -0.00001 0.00061 0.00005 0.00066 -0.59160 D144 2.24841 -0.00001 0.00034 0.00002 0.00036 2.24877 D145 -2.42055 0.00001 0.00046 0.00019 0.00066 -2.41989 D146 0.42012 0.00001 0.00020 0.00016 0.00036 0.42048 D147 0.17468 -0.00002 0.00003 -0.00036 -0.00033 0.17434 D148 1.72568 0.00000 -0.00044 0.00003 -0.00041 1.72527 D149 0.63780 0.00001 -0.00219 -0.00025 -0.00244 0.63537 D150 -2.27876 0.00001 -0.00010 0.00002 -0.00008 -2.27883 D151 2.46849 0.00000 -0.00163 -0.00030 -0.00193 2.46656 D152 -0.44807 0.00000 0.00046 -0.00003 0.00043 -0.44764 D153 -0.15744 0.00002 -0.00095 0.00037 -0.00058 -0.15803 D154 -1.70974 0.00000 -0.00020 0.00015 -0.00005 -1.70978 D155 -0.62935 0.00000 0.00220 0.00010 0.00230 -0.62705 D156 2.28367 0.00001 0.00042 0.00003 0.00045 2.28412 D157 -2.46329 0.00000 0.00155 0.00018 0.00173 -2.46156 D158 0.44973 0.00000 -0.00023 0.00011 -0.00012 0.44961 D159 0.15204 -0.00003 0.00052 -0.00050 0.00002 0.15206 D160 1.70574 0.00000 -0.00005 -0.00024 -0.00029 1.70545 D161 0.58268 -0.00001 -0.00067 0.00000 -0.00067 0.58201 D162 -2.24924 -0.00001 -0.00074 -0.00008 -0.00082 -2.25006 D163 2.41323 0.00000 -0.00030 -0.00011 -0.00041 2.41282 D164 -0.41869 0.00000 -0.00037 -0.00019 -0.00056 -0.41925 D165 -0.17945 0.00001 0.00042 0.00026 0.00068 -0.17877 D166 -1.72554 0.00000 0.00053 -0.00001 0.00052 -1.72502 D167 -1.25589 0.00000 0.00161 0.00027 0.00188 -1.25401 D168 1.66005 -0.00001 -0.00005 0.00007 0.00003 1.66008 D169 1.19595 -0.00002 -0.00091 -0.00039 -0.00129 1.19465 D170 -1.65943 -0.00001 -0.00050 -0.00023 -0.00073 -1.66016 D171 -1.19133 0.00001 0.00038 0.00031 0.00069 -1.19064 D172 1.66005 0.00000 0.00048 0.00024 0.00072 1.66077 D173 1.24069 0.00002 -0.00131 -0.00012 -0.00144 1.23925 D174 -1.67078 0.00002 -0.00016 -0.00002 -0.00018 -1.67096 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.020803 0.001800 NO RMS Displacement 0.002820 0.001200 NO Predicted change in Energy=-1.087851D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.402288 -0.271548 -1.770513 2 16 0 -4.680475 -0.607553 -4.392126 3 52 0 -3.126995 0.124919 4.237333 4 6 0 -4.592600 1.118884 -5.182817 5 48 0 -0.887186 -0.022281 2.411471 6 6 0 -3.425269 1.201487 -6.174886 7 48 0 -4.742744 2.428043 3.577269 8 6 0 -3.419673 2.516586 -6.928820 9 48 0 -4.775392 -2.225282 3.896005 10 8 0 -2.247253 2.671244 -7.656373 11 52 0 -2.303972 -0.296817 -2.134322 12 8 0 -4.319008 3.369573 -6.940742 13 52 0 -6.549478 2.384521 -1.293150 14 52 0 -6.599451 -2.811066 -0.930961 15 1 0 -5.553412 1.269156 -5.685867 16 52 0 0.559399 2.209497 1.253413 17 1 0 -4.506880 1.873174 -4.397015 18 52 0 0.512817 -2.391580 1.511486 19 1 0 -2.461315 1.081902 -5.667192 20 48 0 -1.037167 -2.602447 -0.980362 21 1 0 -3.484186 0.390786 -6.913737 22 48 0 -0.970935 2.089546 -1.244600 23 1 0 -2.254248 3.518632 -8.158398 24 52 0 -7.587608 2.801418 3.852933 25 52 0 -3.878600 4.936879 2.436107 26 52 0 -3.944820 -4.872234 3.097457 27 52 0 -7.625644 -2.510170 4.230690 28 48 0 -4.419413 4.052295 -0.328341 29 48 0 -8.132505 1.983199 1.071302 30 48 0 -8.161855 -2.083519 1.361365 31 48 0 -4.491718 -4.368615 0.237823 32 48 0 -1.327145 4.389639 1.267285 33 48 0 -1.395426 -4.525110 1.845795 34 52 0 -1.928638 4.761371 -1.647310 35 52 0 -2.020155 -5.292592 -0.979639 36 48 0 -8.679844 0.148137 3.972714 37 52 0 -10.189920 -0.019076 1.414723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.739848 0.000000 3 Te 6.436487 8.798714 0.000000 4 C 3.772627 1.900921 9.585155 0.000000 5 Cd 6.159324 7.811563 2.893473 8.526756 0.000000 6 C 5.047469 2.833091 10.471976 1.534173 9.036870 7 Cd 6.026737 8.528187 2.889760 8.858642 4.714711 8 C 6.189717 4.217189 11.423166 2.525442 10.005018 9 Cd 6.026566 8.445067 2.890876 9.676872 4.709055 10 O 7.297781 5.227464 12.194997 3.745524 10.510297 11 Te 3.119705 3.292719 6.438417 4.066368 4.769370 12 O 6.415803 4.737471 11.700343 2.868929 10.523591 13 Te 2.932341 4.695671 6.885160 4.534393 7.181815 14 Te 2.930392 4.529636 6.883983 6.127825 7.181863 15 H 4.210297 2.440865 10.279430 1.094898 9.434425 16 Te 7.130317 8.201472 5.180612 8.316104 2.900782 17 H 3.507151 2.486798 8.916975 1.092605 7.940430 18 Te 7.089043 8.062609 5.197234 9.121532 2.895438 19 H 5.066089 3.066712 9.972892 2.185947 8.304331 20 Cd 5.011159 5.375260 6.247419 6.644550 4.264304 21 H 5.529064 2.964171 11.159956 2.180549 9.688888 22 Cd 5.048588 5.562548 6.209665 5.437664 4.222995 23 H 8.067261 6.090713 12.881503 4.481156 11.230720 24 Te 6.770664 9.383683 5.216175 9.666735 7.412607 25 Te 6.866221 8.832241 5.192714 8.551893 5.791582 26 Te 6.854754 8.650003 5.190346 10.240901 5.774231 27 Te 6.780057 9.308433 5.213596 10.534870 7.409857 28 Cd 4.662781 6.188432 6.159546 5.674578 6.048584 29 Cd 4.540251 6.962582 6.207423 7.238230 7.636273 30 Cd 4.550506 6.884849 6.204692 8.113032 7.633625 31 Cd 4.652796 5.968052 6.168500 7.714024 6.050456 32 Cd 6.896497 8.261094 5.499862 7.935039 4.579057 33 Cd 6.872075 8.065387 5.508226 9.564413 4.566593 34 Te 6.116511 6.628119 7.586948 5.732732 6.359376 35 Te 6.105341 6.377457 7.602061 8.086483 6.368629 36 Cd 6.625946 9.302503 5.559199 10.073314 7.949342 37 Te 5.755944 8.026194 7.607416 8.726538 9.355982 6 7 8 9 10 6 C 0.000000 7 Cd 9.916890 0.000000 8 C 1.515894 10.589441 0.000000 9 Cd 10.723265 4.664343 11.895382 0.000000 10 O 2.396395 11.510053 1.388459 12.799409 0.000000 11 Te 4.452907 6.781942 5.669854 6.796450 6.269421 12 O 2.466961 10.568566 1.239569 12.204334 2.300426 13 Te 5.915370 5.194916 6.447783 7.164145 7.686479 14 Te 7.326306 7.156798 8.629553 5.193258 9.707137 15 H 2.184654 9.370479 2.766561 10.228816 4.096271 16 Te 8.489599 5.793168 9.103640 7.423648 9.352795 17 H 2.186749 7.997044 2.829494 9.254384 4.045521 18 Te 9.354089 7.424093 10.525842 5.803339 10.830504 19 H 1.096020 9.616500 2.137399 10.380133 2.555126 20 Cd 6.867025 7.733637 8.201524 6.155935 8.593325 21 H 1.098457 10.760836 2.126832 11.196497 2.698518 22 Cd 5.578541 6.131194 6.203953 7.714755 6.563397 23 H 3.267226 12.046073 1.968291 13.588868 0.984959 24 Te 10.974608 2.882472 11.562829 5.760046 12.688596 25 Te 9.397226 2.888469 9.683506 7.364243 10.471511 26 Te 11.096683 7.359412 12.465821 2.886846 13.245023 27 Te 11.819288 5.755347 12.941914 2.883941 14.038390 28 Cd 6.580085 4.242231 6.850125 7.574945 7.766958 29 Cd 8.676197 4.238896 9.300390 6.079512 10.549024 30 Cd 9.487971 6.079040 10.600775 4.232331 11.786004 31 Cd 8.560736 7.576904 9.995802 4.249311 10.812750 32 Cd 8.363752 4.566202 8.663898 7.909346 9.134065 33 Cd 10.062083 7.908785 11.431402 4.573482 11.950076 34 Te 5.950766 6.376507 5.929299 9.361927 6.370163 35 Te 8.434335 9.369425 9.916384 6.385266 10.394856 36 Cd 11.475796 4.566739 12.333791 4.569874 13.527008 37 Te 10.239748 6.351120 11.039952 6.351474 12.353483 11 12 13 14 15 11 Te 0.000000 12 O 6.372163 0.000000 13 Te 5.091312 6.151473 0.000000 14 Te 5.120611 8.917297 5.208435 0.000000 15 H 5.062075 2.740478 4.640275 6.352286 0.000000 16 Te 5.094826 9.606706 7.553261 9.012584 9.295392 17 H 3.831637 2.957203 3.750689 6.191486 1.766694 18 Te 5.061053 11.312718 8.975140 7.531658 10.099605 19 H 3.795629 3.210356 6.127165 7.396706 3.097819 20 Cd 2.872690 9.053266 7.439977 5.566414 7.584692 21 H 4.970765 3.093675 6.705370 7.466615 2.561424 22 Cd 2.874599 6.730088 5.586547 7.469575 6.434049 23 H 7.130892 2.401695 8.177215 10.544274 4.696599 24 Te 8.565226 11.292031 5.266278 7.440570 9.872917 25 Te 7.124594 9.517127 5.249331 8.875293 9.067726 26 Te 7.141312 12.993569 8.872551 5.246297 10.837482 27 Te 8.586763 13.050138 7.458480 5.271266 10.812749 28 Cd 5.162503 6.648311 2.872196 7.226441 6.142875 29 Cd 7.031806 8.980960 2.873615 5.417037 7.267799 30 Cd 7.051732 10.650289 5.441469 2.867960 8.228480 31 Cd 5.195464 10.556570 7.223787 2.869591 8.246318 32 Cd 5.872648 8.795651 6.152161 9.191281 8.714647 33 Cd 5.877521 12.168672 9.173888 6.142491 10.372478 34 Te 5.095422 5.972553 5.208360 8.925887 6.453255 35 Te 5.135330 10.763483 8.919143 5.208674 8.814137 36 Cd 8.840001 12.185978 6.104850 6.093517 10.213689 37 Te 8.652227 10.759384 5.134459 5.117511 8.577594 16 17 18 19 20 16 Te 0.000000 17 H 7.596554 0.000000 18 Te 4.608544 8.848496 0.000000 19 H 7.634852 2.534521 8.511402 0.000000 20 Cd 5.540178 6.613895 2.942146 6.129356 0.000000 21 H 9.293041 3.094716 9.731494 1.754360 7.081828 22 Cd 2.931958 4.742092 5.466080 4.774505 4.699894 23 H 9.910228 4.682935 11.665930 3.490936 9.511734 24 Te 8.572141 8.855178 9.902853 10.948443 9.770915 25 Te 5.341649 7.514824 8.593357 9.084768 8.751424 26 Te 8.592985 10.098691 5.342235 10.699140 5.498636 27 Te 9.906279 10.167482 8.581532 11.727802 8.400691 28 Cd 5.539532 4.616311 8.320781 6.415662 7.493351 29 Cd 8.696757 6.561993 9.699179 8.853363 8.693751 30 Cd 9.721209 7.884999 8.681438 9.587318 7.517590 31 Cd 8.355642 7.774439 5.529580 8.288539 4.066602 32 Cd 2.883100 6.966176 7.030650 7.766237 7.350188 33 Cd 7.037556 9.465298 2.881858 9.435025 3.436881 34 Te 4.595279 4.748672 8.191667 5.475554 7.447507 35 Te 8.241478 8.319283 4.586669 7.924768 2.864114 36 Cd 9.849234 9.510087 9.849509 11.509553 9.513632 37 Te 10.979090 8.345889 10.962971 10.540257 9.807300 21 22 23 24 25 21 H 0.000000 22 Cd 6.429722 0.000000 23 H 3.584041 7.175638 0.000000 24 Te 11.771593 8.382837 13.161732 0.000000 25 Te 10.403946 5.487205 10.811729 4.508251 0.000000 26 Te 11.319698 8.727189 14.140684 8.527929 9.831605 27 Te 12.237870 9.768385 14.788098 5.325140 8.527567 28 Cd 7.592677 4.072335 8.141408 5.393070 2.952480 29 Cd 9.375686 7.527469 11.049833 2.950232 5.355616 30 Cd 9.822428 8.712913 12.526364 5.513645 8.293812 31 Cd 8.649384 7.503422 11.735053 8.605983 9.581262 32 Cd 9.358032 3.424453 9.511134 6.957113 2.859290 33 Cd 10.259550 7.313304 12.865584 9.800497 9.800197 34 Te 7.018332 2.866709 6.636617 8.131300 4.528516 35 Te 8.346118 7.461035 11.367808 10.948210 10.943638 36 Cd 12.065179 9.508770 14.135501 2.871799 6.953068 37 Te 10.700378 9.823847 12.928067 4.546657 8.089343 26 27 28 29 30 26 Te 0.000000 27 Te 4.517967 0.000000 28 Cd 9.571236 8.609915 0.000000 29 Cd 8.284864 5.516249 4.475178 0.000000 30 Cd 5.345496 2.950012 7.383034 4.077155 0.000000 31 Cd 2.954697 5.405395 8.440232 7.368553 4.466981 32 Cd 9.797145 9.801032 3.495989 7.220962 9.414026 33 Cd 2.861217 6.968739 9.351110 9.399264 7.209757 34 Te 10.926306 10.949068 2.906274 7.321002 9.734354 35 Te 4.528107 8.143151 9.669930 9.721333 7.314296 36 Cd 6.956338 2.871321 7.203666 3.476381 3.473865 37 Te 8.086162 4.550905 7.274138 2.891366 2.894447 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.369169 0.000000 33 Cd 3.492433 8.933762 0.000000 34 Te 9.668493 2.999140 9.936038 0.000000 35 Te 2.905954 9.963661 2.993726 10.076525 0.000000 36 Cd 7.203531 8.909089 8.912114 9.921965 9.923648 37 Te 7.264510 9.899863 9.891072 10.023847 10.014390 36 37 36 Cd 0.000000 37 Te 2.975166 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.218589 -0.168099 2.913395 2 16 0 1.632071 0.939894 4.982497 3 52 0 -0.704678 0.045370 -3.452952 4 6 0 3.109392 -0.202565 5.337190 5 48 0 1.460057 1.841591 -2.774942 6 6 0 4.354366 0.618122 5.698021 7 48 0 -0.031369 -2.626901 -2.583275 8 6 0 5.506681 -0.267621 6.128790 9 48 0 -3.082934 0.855978 -2.023275 10 8 0 6.683256 0.461080 6.240529 11 52 0 2.372083 1.852045 1.906402 12 8 0 5.458548 -1.481617 6.374611 13 52 0 0.914195 -2.988327 2.512060 14 52 0 -2.504520 0.890970 3.137553 15 1 0 2.801167 -0.844186 6.169128 16 52 0 4.293984 1.222426 -2.769827 17 1 0 3.287511 -0.843849 4.470694 18 52 0 1.292540 4.665890 -2.159445 19 1 0 4.681642 1.237589 4.855161 20 48 0 1.253524 4.232078 0.750281 21 1 0 4.137922 1.312162 6.521470 22 48 0 4.326889 0.732495 0.120720 23 1 0 7.426023 -0.113844 6.537017 24 52 0 -1.765513 -4.740202 -1.669302 25 52 0 2.589526 -3.825850 -2.391744 26 52 0 -3.836785 3.519219 -1.203070 27 52 0 -5.255388 -0.767233 -1.042081 28 48 0 2.906459 -3.070304 0.444774 29 48 0 -1.402446 -4.035265 1.172373 30 48 0 -4.074921 -0.993707 1.651946 31 48 0 -2.619711 3.225815 1.473285 32 48 0 4.418632 -1.628402 -2.358116 33 48 0 -1.417077 5.045306 -1.254389 34 52 0 5.542589 -1.847074 0.413841 35 52 0 -1.054979 5.668041 1.651378 36 48 0 -4.174373 -3.419066 -0.833106 37 52 0 -4.131281 -3.851090 2.110210 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109324 0.0105779 0.0082170 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3382.8701355116 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13228 LenP2D= 32984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44881617 A.U. after 11 cycles Convg = 0.6564D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13228 LenP2D= 32984. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000073873 -0.000082799 0.000018777 2 16 -0.000030448 -0.000005295 -0.000007918 3 52 -0.000011716 0.000000504 -0.000019511 4 6 0.000011671 0.000078010 0.000010151 5 48 0.000058751 0.000018371 0.000028726 6 6 -0.000019548 -0.000018289 0.000022308 7 48 0.000033986 -0.000017437 0.000057283 8 6 0.000034698 -0.000000953 0.000007898 9 48 -0.000000016 -0.000007498 0.000033697 10 8 -0.000006146 0.000013512 -0.000015929 11 52 0.000038222 0.000002473 -0.000019232 12 8 -0.000019119 0.000007751 -0.000005204 13 52 -0.000012244 0.000016617 -0.000033411 14 52 -0.000061252 -0.000017536 0.000039408 15 1 0.000002419 -0.000012863 -0.000003786 16 52 -0.000033404 -0.000015028 -0.000007031 17 1 -0.000003285 -0.000019986 -0.000004467 18 52 -0.000041898 0.000019011 0.000000439 19 1 -0.000000990 0.000000537 -0.000011895 20 48 0.000016957 -0.000032604 0.000002388 21 1 -0.000001797 0.000003308 0.000008730 22 48 -0.000021352 0.000018017 -0.000016570 23 1 0.000003876 -0.000006355 0.000006394 24 52 0.000017446 0.000015601 -0.000033774 25 52 -0.000041196 -0.000008106 -0.000033880 26 52 -0.000017453 0.000019900 -0.000032427 27 52 0.000006518 -0.000000545 -0.000022815 28 48 0.000014696 0.000020264 0.000014890 29 48 -0.000030011 -0.000003350 0.000009824 30 48 -0.000013308 0.000008171 -0.000004149 31 48 0.000023510 -0.000004525 -0.000022937 32 48 0.000016991 -0.000005975 0.000020191 33 48 0.000007430 -0.000002900 0.000010974 34 52 0.000009306 0.000005854 -0.000009471 35 52 0.000000735 0.000003334 -0.000000780 36 48 0.000004871 0.000003205 0.000020694 37 52 -0.000010776 0.000007603 -0.000007583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082799 RMS 0.000023691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000134126 RMS 0.000015345 Search for a local minimum. Step number 51 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 DE= -2.60D-06 DEPred=-1.09D-06 R= 2.39D+00 SS= 1.41D+00 RLast= 4.37D-02 DXNew= 4.8468D+00 1.3110D-01 Trust test= 2.39D+00 RLast= 4.37D-02 DXMaxT set to 2.88D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 0 ITU= -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00086 0.00102 0.00200 0.00249 0.00395 Eigenvalues --- 0.00636 0.00733 0.00904 0.00971 0.01099 Eigenvalues --- 0.01227 0.01402 0.01441 0.01572 0.01747 Eigenvalues --- 0.01920 0.01930 0.02044 0.02449 0.02460 Eigenvalues --- 0.02867 0.03198 0.03584 0.03756 0.03921 Eigenvalues --- 0.04162 0.04396 0.04691 0.04835 0.05064 Eigenvalues --- 0.05104 0.05184 0.05330 0.05644 0.05754 Eigenvalues --- 0.06074 0.06103 0.06291 0.06370 0.06503 Eigenvalues --- 0.06584 0.06655 0.06756 0.06802 0.06964 Eigenvalues --- 0.06994 0.07212 0.07294 0.07340 0.07446 Eigenvalues --- 0.07465 0.07563 0.07645 0.07692 0.07761 Eigenvalues --- 0.07872 0.07892 0.08063 0.08291 0.08376 Eigenvalues --- 0.08435 0.08574 0.08696 0.08919 0.09025 Eigenvalues --- 0.09164 0.09413 0.09586 0.09878 0.10137 Eigenvalues --- 0.10244 0.10669 0.11276 0.11622 0.11887 Eigenvalues --- 0.11953 0.12131 0.12939 0.13237 0.13382 Eigenvalues --- 0.14051 0.14516 0.15163 0.15458 0.15799 Eigenvalues --- 0.16713 0.17038 0.18094 0.19127 0.20137 Eigenvalues --- 0.21322 0.22499 0.22683 0.24476 0.25681 Eigenvalues --- 0.26417 0.28861 0.30085 0.36315 0.37206 Eigenvalues --- 0.37277 0.37431 0.47523 0.54551 0.82904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-2.80280524D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.55744 -2.04423 0.22713 0.65870 -0.39904 Iteration 1 RMS(Cart)= 0.00375222 RMS(Int)= 0.00000941 Iteration 2 RMS(Cart)= 0.00001252 RMS(Int)= 0.00000779 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000779 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.17756 -0.00002 0.00152 -0.00035 0.00117 5.17873 R2 12.16320 0.00001 -0.00073 -0.00023 -0.00096 12.16224 R3 5.89539 0.00003 -0.00022 0.00034 0.00011 5.89549 R4 5.54132 0.00003 0.00074 0.00022 0.00095 5.54228 R5 5.53764 0.00003 0.00103 -0.00015 0.00088 5.53851 R6 3.59222 0.00004 -0.00009 0.00005 -0.00004 3.59218 R7 5.46787 0.00000 0.00001 -0.00008 -0.00006 5.46781 R8 5.46085 -0.00002 0.00007 -0.00006 0.00001 5.46087 R9 5.46296 0.00000 0.00056 -0.00002 0.00055 5.46351 R10 2.89917 -0.00002 0.00018 -0.00018 0.00000 2.89917 R11 2.06906 0.00000 0.00001 0.00001 0.00001 2.06907 R12 2.06472 -0.00002 -0.00001 -0.00001 -0.00002 2.06470 R13 5.48168 -0.00002 -0.00035 -0.00008 -0.00043 5.48126 R14 5.47159 -0.00002 -0.00006 0.00002 -0.00003 5.47156 R15 2.86462 0.00002 0.00001 0.00008 0.00010 2.86472 R16 2.07118 -0.00001 -0.00013 0.00001 -0.00013 2.07105 R17 2.07578 -0.00001 0.00009 -0.00002 0.00007 2.07586 R18 5.44708 -0.00001 0.00030 -0.00009 0.00021 5.44730 R19 5.45841 0.00000 -0.00010 0.00007 -0.00003 5.45838 R20 2.62381 0.00000 -0.00022 0.00005 -0.00017 2.62364 R21 2.34245 0.00002 0.00007 -0.00001 0.00006 2.34250 R22 5.45535 -0.00001 -0.00043 0.00002 -0.00040 5.45495 R23 5.44986 0.00000 -0.00034 -0.00002 -0.00036 5.44950 R24 1.86130 -0.00001 0.00001 -0.00001 0.00000 1.86131 R25 5.42860 0.00002 0.00028 0.00008 0.00034 5.42894 R26 5.43221 0.00001 0.00002 -0.00008 -0.00007 5.43213 R27 5.42766 0.00001 0.00002 -0.00016 -0.00013 5.42753 R28 5.43035 0.00001 0.00004 -0.00007 -0.00003 5.43032 R29 5.41966 0.00000 0.00020 0.00005 0.00026 5.41992 R30 5.42274 0.00001 0.00001 -0.00009 -0.00008 5.42267 R31 5.54060 0.00002 0.00047 -0.00003 0.00043 5.54103 R32 5.44827 -0.00001 -0.00045 0.00001 -0.00044 5.44782 R33 5.55985 0.00000 0.00068 -0.00028 0.00039 5.56024 R34 5.44592 -0.00001 -0.00009 -0.00008 -0.00017 5.44575 R35 5.41239 0.00000 0.00007 -0.00015 -0.00009 5.41230 R36 5.41729 0.00000 0.00008 -0.00003 0.00004 5.41734 R37 5.57513 0.00000 0.00053 0.00005 0.00058 5.57571 R38 5.42691 0.00000 -0.00024 -0.00005 -0.00030 5.42662 R39 5.57938 -0.00001 -0.00101 -0.00008 -0.00108 5.57830 R40 5.40327 0.00000 0.00039 -0.00001 0.00039 5.40366 R41 5.58357 0.00000 -0.00084 0.00006 -0.00078 5.58279 R42 5.40692 0.00000 0.00017 -0.00013 0.00004 5.40696 R43 5.57472 0.00000 0.00031 0.00010 0.00041 5.57512 R44 5.42601 0.00000 -0.00020 -0.00004 -0.00024 5.42577 R45 5.49206 0.00001 -0.00010 0.00001 -0.00009 5.49197 R46 5.46389 0.00000 -0.00041 -0.00003 -0.00044 5.46345 R47 5.46971 0.00001 0.00013 -0.00014 -0.00001 5.46971 R48 5.49146 0.00000 0.00074 -0.00030 0.00044 5.49190 A1 2.51078 0.00003 0.00348 0.00046 0.00393 2.51472 A2 1.18724 0.00002 0.00016 -0.00009 0.00008 1.18732 A3 1.94972 -0.00004 -0.00189 -0.00073 -0.00261 1.94711 A4 1.84989 0.00002 -0.00031 0.00105 0.00073 1.85062 A5 1.32665 0.00001 0.00322 0.00046 0.00367 1.33032 A6 1.50129 0.00001 0.00029 -0.00019 0.00011 1.50140 A7 1.50112 0.00001 0.00069 -0.00012 0.00057 1.50169 A8 1.99858 0.00000 0.00167 0.00023 0.00190 2.00049 A9 2.01764 0.00003 0.00159 0.00043 0.00202 2.01966 A10 2.18768 -0.00002 -0.00165 -0.00064 -0.00228 2.18540 A11 1.87423 -0.00013 -0.00091 -0.00051 -0.00142 1.87281 A12 1.24665 0.00000 -0.00079 -0.00012 -0.00091 1.24574 A13 1.20064 0.00000 0.00023 0.00019 0.00042 1.20106 A14 1.20054 -0.00001 0.00015 0.00001 0.00016 1.20070 A15 1.90628 -0.00001 -0.00045 -0.00009 -0.00055 1.90573 A16 1.90237 0.00001 -0.00020 0.00009 -0.00011 1.90226 A17 1.87774 -0.00001 0.00022 0.00009 0.00030 1.87804 A18 1.93162 0.00002 0.00027 -0.00001 0.00026 1.93188 A19 1.84959 -0.00001 -0.00011 0.00010 -0.00001 1.84958 A20 1.90865 -0.00001 -0.00002 -0.00010 -0.00012 1.90853 A21 1.94251 -0.00001 -0.00036 0.00016 -0.00021 1.94231 A22 1.94787 0.00001 0.00018 -0.00015 0.00003 1.94790 A23 1.88025 0.00001 0.00003 0.00001 0.00004 1.88029 A24 2.21281 0.00000 0.00059 0.00018 0.00076 2.21357 A25 2.22946 -0.00001 0.00019 -0.00012 0.00007 2.22953 A26 1.83833 0.00001 -0.00068 -0.00004 -0.00071 1.83761 A27 1.95102 -0.00001 -0.00027 0.00008 -0.00019 1.95083 A28 1.94313 0.00001 0.00042 -0.00007 0.00035 1.94348 A29 1.93307 0.00000 -0.00029 -0.00014 -0.00042 1.93265 A30 1.89842 0.00000 0.00033 0.00000 0.00033 1.89874 A31 1.88172 0.00001 -0.00030 0.00009 -0.00021 1.88151 A32 1.85273 0.00000 0.00012 0.00004 0.00016 1.85290 A33 2.25651 0.00002 -0.00005 0.00000 -0.00005 2.25646 A34 2.23345 0.00002 0.00040 0.00012 0.00053 2.23398 A35 1.79317 -0.00004 -0.00037 -0.00012 -0.00050 1.79267 A36 1.93945 0.00002 0.00020 0.00002 0.00021 1.93967 A37 2.21316 -0.00001 -0.00024 0.00003 -0.00021 2.21295 A38 2.13051 -0.00001 0.00004 -0.00005 -0.00001 2.13050 A39 2.23194 0.00000 0.00013 -0.00002 0.00011 2.23206 A40 2.25255 0.00000 -0.00023 -0.00005 -0.00028 2.25227 A41 1.79864 0.00000 0.00009 0.00006 0.00015 1.79879 A42 1.93576 0.00000 -0.00001 0.00004 0.00003 1.93579 A43 1.97971 -0.00001 -0.00270 -0.00041 -0.00309 1.97662 A44 2.00174 -0.00002 -0.00339 -0.00063 -0.00401 1.99774 A45 1.91501 0.00002 -0.00062 0.00015 -0.00040 1.91461 A46 1.86555 0.00000 -0.00041 0.00015 -0.00026 1.86529 A47 1.79565 0.00000 0.00078 0.00041 0.00118 1.79683 A48 1.78569 0.00000 -0.00012 0.00007 -0.00005 1.78564 A49 1.80463 0.00000 0.00023 0.00031 0.00053 1.80517 A50 1.86189 -0.00003 -0.00095 -0.00023 -0.00117 1.86072 A51 1.78471 0.00003 -0.00047 0.00043 -0.00004 1.78467 A52 1.61919 0.00002 0.00077 0.00020 0.00098 1.62016 A53 1.82714 0.00000 0.00024 0.00007 0.00031 1.82746 A54 1.25928 0.00000 0.00033 0.00003 0.00036 1.25964 A55 1.63802 0.00003 0.00080 0.00028 0.00109 1.63912 A56 1.82304 0.00001 0.00027 0.00008 0.00036 1.82340 A57 1.26228 0.00000 0.00008 0.00000 0.00007 1.26234 A58 2.11182 -0.00002 0.00125 0.00006 0.00131 2.11313 A59 2.21756 0.00000 0.00016 0.00005 0.00022 2.21778 A60 1.82132 0.00001 0.00003 -0.00008 -0.00004 1.82128 A61 2.14089 -0.00002 0.00126 0.00001 0.00125 2.14214 A62 2.18379 0.00002 0.00082 0.00036 0.00120 2.18499 A63 1.82960 0.00000 -0.00030 -0.00008 -0.00036 1.82924 A64 1.62702 0.00002 0.00065 0.00017 0.00083 1.62784 A65 1.83349 -0.00001 -0.00002 -0.00001 -0.00003 1.83345 A66 1.27954 0.00000 -0.00012 0.00013 0.00001 1.27954 A67 1.62571 0.00002 0.00057 0.00001 0.00058 1.62629 A68 1.83612 -0.00002 0.00009 0.00003 0.00012 1.83624 A69 1.29050 -0.00001 0.00003 -0.00004 -0.00001 1.29049 A70 1.62901 0.00002 0.00055 0.00010 0.00065 1.62966 A71 1.84017 0.00000 0.00027 -0.00002 0.00026 1.84042 A72 1.28790 0.00000 0.00029 -0.00010 0.00020 1.28809 A73 1.62330 0.00002 0.00058 0.00007 0.00066 1.62396 A74 1.83483 0.00000 0.00023 -0.00002 0.00021 1.83504 A75 1.27864 0.00000 0.00019 0.00013 0.00032 1.27896 A76 2.24508 -0.00002 0.00028 0.00007 0.00035 2.24543 A77 2.24569 0.00000 -0.00094 -0.00013 -0.00106 2.24462 A78 1.76690 0.00002 0.00042 -0.00002 0.00040 1.76730 A79 2.25921 -0.00002 -0.00041 -0.00026 -0.00067 2.25854 A80 2.19745 0.00001 0.00030 0.00021 0.00051 2.19796 A81 1.78390 0.00001 -0.00003 0.00004 0.00001 1.78391 A82 2.26753 -0.00002 0.00006 -0.00034 -0.00028 2.26725 A83 2.18632 0.00001 0.00040 0.00034 0.00074 2.18705 A84 1.78501 0.00001 -0.00040 0.00002 -0.00037 1.78464 A85 2.24294 -0.00003 0.00059 -0.00032 0.00027 2.24321 A86 2.24804 0.00003 -0.00069 0.00040 -0.00029 2.24776 A87 1.76589 0.00000 -0.00001 -0.00012 -0.00013 1.76576 A88 2.38998 0.00000 -0.00029 -0.00012 -0.00042 2.38957 A89 2.38994 0.00000 -0.00035 0.00000 -0.00035 2.38959 A90 1.56596 -0.00001 -0.00013 0.00001 -0.00013 1.56584 A91 1.56416 0.00000 -0.00001 0.00014 0.00012 1.56428 A92 2.37384 0.00000 0.00016 0.00014 0.00030 2.37414 A93 1.56395 -0.00001 -0.00028 -0.00032 -0.00059 1.56335 D1 -1.70385 0.00003 0.00216 0.00122 0.00339 -1.70047 D2 -1.59877 -0.00001 0.00083 -0.00033 0.00050 -1.59828 D3 0.29864 0.00001 0.00329 0.00012 0.00340 0.30204 D4 2.73558 -0.00003 -0.00103 -0.00045 -0.00148 2.73410 D5 0.09110 -0.00003 -0.00108 -0.00141 -0.00249 0.08861 D6 2.18888 -0.00004 -0.00128 -0.00156 -0.00284 2.18604 D7 -2.00190 -0.00004 -0.00125 -0.00159 -0.00284 -2.00474 D8 -0.00930 0.00001 0.00026 0.00009 0.00035 -0.00895 D9 2.08848 -0.00001 0.00007 -0.00007 0.00000 2.08848 D10 -2.10230 -0.00001 0.00009 -0.00009 0.00000 -2.10230 D11 -2.04229 0.00001 -0.00075 -0.00012 -0.00087 -2.04317 D12 0.05548 0.00000 -0.00095 -0.00028 -0.00122 0.05426 D13 2.14789 -0.00001 -0.00092 -0.00030 -0.00122 2.14667 D14 2.04377 0.00003 0.00105 0.00048 0.00153 2.04530 D15 -2.14163 0.00002 0.00085 0.00033 0.00118 -2.14045 D16 -0.04923 0.00001 0.00088 0.00030 0.00118 -0.04805 D17 -1.95453 -0.00002 -0.00431 -0.00139 -0.00572 -1.96024 D18 2.10932 -0.00003 0.00180 -0.00065 0.00117 2.11048 D19 1.12327 0.00000 -0.00316 -0.00040 -0.00358 1.11969 D20 -1.09607 0.00000 0.00295 0.00033 0.00331 -1.09276 D21 2.50062 0.00001 -0.00172 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0.00004 -1.54435 D58 0.53032 0.00000 -0.00034 -0.00003 -0.00037 0.52995 D59 -2.59740 0.00001 0.00097 0.00003 0.00100 -2.59640 D60 2.59538 -0.00001 -0.00087 -0.00004 -0.00091 2.59447 D61 -0.53233 0.00000 0.00044 0.00002 0.00046 -0.53188 D62 3.03581 0.00000 -0.00203 0.00090 -0.00113 3.03467 D63 -1.12019 0.00000 -0.00150 0.00090 -0.00060 -1.12079 D64 0.93699 0.00000 -0.00127 0.00082 -0.00045 0.93655 D65 0.98386 0.00000 -0.00184 0.00068 -0.00116 0.98270 D66 3.11105 0.00000 -0.00131 0.00068 -0.00063 3.11043 D67 -1.11495 0.00000 -0.00107 0.00060 -0.00047 -1.11542 D68 -1.11740 0.00000 -0.00175 0.00066 -0.00109 -1.11849 D69 1.00978 0.00000 -0.00121 0.00066 -0.00056 1.00923 D70 3.06697 0.00000 -0.00098 0.00058 -0.00040 3.06657 D71 -1.70459 0.00000 0.00063 0.00021 0.00085 -1.70374 D72 -0.44324 0.00001 0.00117 0.00029 0.00146 -0.44178 D73 1.50981 -0.00002 -0.00068 -0.00009 -0.00076 1.50905 D74 2.77116 -0.00001 -0.00014 -0.00001 -0.00015 2.77101 D75 1.68405 0.00000 -0.00031 0.00002 -0.00030 1.68375 D76 0.41473 0.00000 -0.00059 -0.00006 -0.00064 0.41409 D77 -1.53128 0.00002 0.00104 0.00034 0.00137 -1.52991 D78 -2.80060 0.00002 0.00077 0.00027 0.00103 -2.79957 D79 2.97083 0.00001 -0.00659 0.00148 -0.00511 2.96572 D80 -0.18281 0.00000 -0.00705 0.00152 -0.00553 -0.18835 D81 0.81813 0.00000 -0.00717 0.00152 -0.00565 0.81248 D82 -2.33551 -0.00001 -0.00763 0.00156 -0.00607 -2.34159 D83 -1.18376 0.00000 -0.00732 0.00142 -0.00590 -1.18966 D84 1.94578 0.00000 -0.00778 0.00146 -0.00632 1.93946 D85 -1.65113 0.00001 0.00049 0.00032 0.00081 -1.65032 D86 -0.36693 0.00001 0.00053 0.00050 0.00103 -0.36590 D87 1.47954 0.00000 -0.00042 0.00009 -0.00032 1.47922 D88 2.76373 0.00000 -0.00037 0.00027 -0.00010 2.76364 D89 1.62638 -0.00002 -0.00006 -0.00006 -0.00011 1.62627 D90 0.33123 -0.00001 -0.00023 -0.00002 -0.00026 0.33097 D91 -1.50448 0.00000 0.00083 0.00017 0.00100 -1.50348 D92 -2.79964 0.00000 0.00065 0.00021 0.00086 -2.79878 D93 3.12282 0.00000 -0.00064 0.00009 -0.00055 3.12227 D94 -0.00738 0.00001 -0.00020 0.00005 -0.00014 -0.00753 D95 -1.62860 0.00000 -0.00002 0.00010 0.00008 -1.62852 D96 -0.33534 0.00001 0.00042 0.00002 0.00045 -0.33489 D97 1.50193 -0.00001 -0.00106 0.00005 -0.00101 1.50092 D98 2.79519 0.00000 -0.00062 -0.00003 -0.00064 2.79456 D99 1.65840 0.00000 -0.00034 -0.00012 -0.00046 1.65793 D100 0.37615 0.00000 -0.00069 -0.00028 -0.00096 0.37519 D101 -1.47195 0.00001 0.00071 -0.00007 0.00064 -1.47131 D102 -2.75420 0.00001 0.00037 -0.00023 0.00014 -2.75406 D103 -1.85308 0.00001 0.00217 0.00045 0.00264 -1.85044 D104 0.67234 0.00000 0.00536 0.00047 0.00584 0.67818 D105 0.41089 0.00000 -0.00506 -0.00064 -0.00570 0.40519 D106 2.93632 -0.00001 -0.00187 -0.00061 -0.00250 2.93382 D107 1.82619 0.00000 -0.00139 -0.00001 -0.00143 1.82477 D108 -0.71060 -0.00001 -0.00520 -0.00061 -0.00582 -0.71642 D109 -0.42580 0.00001 0.00553 0.00097 0.00649 -0.41930 D110 -2.96259 0.00000 0.00172 0.00036 0.00210 -2.96049 D111 -1.80130 0.00001 0.00069 0.00005 0.00075 -1.80055 D112 1.05316 0.00001 -0.00049 -0.00043 -0.00092 1.05225 D113 0.07919 0.00001 0.00137 0.00057 0.00194 0.08112 D114 2.93365 0.00001 0.00018 0.00009 0.00027 2.93392 D115 1.82703 -0.00001 -0.00119 -0.00009 -0.00129 1.82574 D116 -0.94845 -0.00001 -0.00060 -0.00006 -0.00067 -0.94912 D117 -0.10662 -0.00002 -0.00096 -0.00041 -0.00138 -0.10800 D118 -2.88210 -0.00001 -0.00037 -0.00038 -0.00075 -2.88285 D119 -1.81591 0.00001 0.00130 -0.00001 0.00129 -1.81462 D120 0.95254 0.00001 0.00145 0.00013 0.00157 0.95411 D121 0.11636 -0.00001 0.00018 -0.00001 0.00018 0.11654 D122 2.88481 -0.00001 0.00034 0.00013 0.00047 2.88528 D123 1.80050 0.00001 -0.00080 0.00039 -0.00041 1.80009 D124 -1.04946 0.00001 -0.00021 0.00059 0.00038 -1.04908 D125 -0.08824 0.00001 -0.00055 -0.00004 -0.00060 -0.08883 D126 -2.93820 0.00001 0.00004 0.00016 0.00019 -2.93801 D127 -0.40605 -0.00001 -0.00342 -0.00072 -0.00413 -0.41018 D128 2.23364 0.00001 -0.00003 -0.00009 -0.00012 2.23352 D129 -2.23065 0.00000 -0.00341 -0.00073 -0.00413 -2.23478 D130 0.40904 0.00001 -0.00002 -0.00010 -0.00013 0.40891 D131 0.20862 -0.00002 -0.00150 -0.00013 -0.00163 0.20698 D132 1.74754 0.00000 -0.00066 0.00007 -0.00058 1.74696 D133 0.42341 -0.00001 0.00276 0.00022 0.00297 0.42639 D134 -2.22201 0.00000 0.00026 0.00017 0.00043 -2.22158 D135 2.23769 0.00000 0.00280 0.00022 0.00301 2.24070 D136 -0.40773 0.00001 0.00029 0.00017 0.00046 -0.40727 D137 -0.18583 0.00001 0.00107 -0.00003 0.00103 -0.18480 D138 -1.74729 -0.00001 0.00027 -0.00031 -0.00005 -1.74735 D139 -0.95957 0.00000 -0.00342 -0.00013 -0.00354 -0.96311 D140 1.64528 -0.00001 -0.00030 -0.00008 -0.00038 1.64491 D141 0.97834 0.00001 0.00382 0.00057 0.00438 0.98272 D142 -1.64522 0.00001 0.00018 0.00006 0.00024 -1.64498 D143 -0.59160 -0.00001 0.00031 0.00010 0.00041 -0.59120 D144 2.24877 -0.00001 -0.00010 0.00012 0.00002 2.24879 D145 -2.41989 0.00001 0.00052 0.00017 0.00068 -2.41921 D146 0.42048 0.00001 0.00011 0.00019 0.00030 0.42078 D147 0.17434 -0.00003 -0.00092 -0.00089 -0.00181 0.17253 D148 1.72527 0.00000 -0.00024 -0.00067 -0.00091 1.72437 D149 0.63537 0.00002 -0.00087 -0.00039 -0.00125 0.63411 D150 -2.27883 0.00002 0.00026 0.00001 0.00027 -2.27857 D151 2.46656 -0.00001 -0.00094 -0.00036 -0.00129 2.46526 D152 -0.44764 -0.00001 0.00019 0.00004 0.00023 -0.44742 D153 -0.15803 0.00002 0.00106 0.00000 0.00106 -0.15696 D154 -1.70978 0.00000 0.00047 0.00000 0.00047 -1.70931 D155 -0.62705 -0.00001 0.00063 0.00007 0.00069 -0.62635 D156 2.28412 0.00000 0.00003 -0.00001 0.00003 2.28415 D157 -2.46156 0.00000 0.00051 0.00011 0.00062 -2.46094 D158 0.44961 0.00000 -0.00009 0.00003 -0.00005 0.44956 D159 0.15206 -0.00002 -0.00097 0.00003 -0.00095 0.15111 D160 1.70545 0.00000 -0.00038 0.00012 -0.00026 1.70519 D161 0.58201 0.00000 -0.00008 0.00002 -0.00005 0.58196 D162 -2.25006 0.00000 -0.00032 -0.00016 -0.00048 -2.25054 D163 2.41282 0.00000 -0.00001 -0.00002 -0.00004 2.41279 D164 -0.41925 -0.00001 -0.00026 -0.00021 -0.00046 -0.41971 D165 -0.17877 0.00002 0.00093 0.00079 0.00173 -0.17704 D166 -1.72502 0.00000 0.00032 0.00067 0.00099 -1.72402 D167 -1.25401 0.00001 0.00098 0.00044 0.00142 -1.25259 D168 1.66008 0.00000 0.00009 0.00008 0.00016 1.66024 D169 1.19465 0.00000 -0.00093 -0.00028 -0.00121 1.19345 D170 -1.66016 0.00001 -0.00038 -0.00019 -0.00057 -1.66073 D171 -1.19064 0.00000 0.00018 0.00017 0.00034 -1.19030 D172 1.66077 -0.00001 0.00033 0.00018 0.00052 1.66129 D173 1.23925 0.00001 -0.00033 -0.00037 -0.00070 1.23855 D174 -1.67096 0.00001 0.00001 -0.00016 -0.00013 -1.67110 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.021170 0.001800 NO RMS Displacement 0.003746 0.001200 NO Predicted change in Energy=-4.343075D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.395759 -0.276053 -1.770864 2 16 0 -4.680746 -0.609865 -4.395265 3 52 0 -3.127497 0.126520 4.238689 4 6 0 -4.593584 1.118491 -5.181780 5 48 0 -0.887289 -0.022172 2.413490 6 6 0 -3.426404 1.204335 -6.173757 7 48 0 -4.741936 2.429638 3.575377 8 6 0 -3.422823 2.520854 -6.925322 9 48 0 -4.775962 -2.224141 3.898408 10 8 0 -2.248078 2.681767 -7.647578 11 52 0 -2.298320 -0.302960 -2.142429 12 8 0 -4.325841 3.369946 -6.939773 13 52 0 -6.546403 2.379649 -1.296681 14 52 0 -6.597971 -2.813414 -0.930390 15 1 0 -5.554436 1.269538 -5.684537 16 52 0 0.558859 2.207095 1.250624 17 1 0 -4.508275 1.870820 -4.394073 18 52 0 0.512088 -2.392204 1.514512 19 1 0 -2.462176 1.084667 -5.666748 20 48 0 -1.036356 -2.606334 -0.978257 21 1 0 -3.485057 0.395047 -6.914234 22 48 0 -0.971341 2.084833 -1.247628 23 1 0 -2.256675 3.529835 -8.148432 24 52 0 -7.587134 2.803785 3.847701 25 52 0 -3.877814 4.936858 2.430694 26 52 0 -3.945655 -4.871329 3.101136 27 52 0 -7.626483 -2.507488 4.230478 28 48 0 -4.418310 4.050204 -0.332540 29 48 0 -8.131818 1.981961 1.066765 30 48 0 -8.161604 -2.083109 1.360392 31 48 0 -4.491755 -4.370811 0.241230 32 48 0 -1.326119 4.388293 1.262512 33 48 0 -1.395662 -4.525839 1.850191 34 52 0 -1.927519 4.756878 -1.652662 35 52 0 -2.019594 -5.296336 -0.974397 36 48 0 -8.679625 0.150929 3.970767 37 52 0 -10.189926 -0.018886 1.412381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.740466 0.000000 3 Te 6.435978 8.803409 0.000000 4 C 3.771284 1.900899 9.585336 0.000000 5 Cd 6.156263 7.816319 2.893439 8.527946 0.000000 6 C 5.045331 2.833324 10.472348 1.534175 9.038375 7 Cd 6.027482 8.530736 2.889766 8.856011 4.713772 8 C 6.187374 4.217221 11.421699 2.525320 10.005464 9 Cd 6.026595 8.449850 2.891165 9.677617 4.709079 10 O 7.293309 5.227834 12.189587 3.745049 10.506575 11 Te 3.119761 3.293237 6.449082 4.065269 4.777683 12 O 6.415267 4.737022 11.701020 2.869020 10.526806 13 Te 2.932846 4.692451 6.885189 4.527474 7.180507 14 Te 2.930856 4.531749 6.885258 6.127950 7.182232 15 H 4.210804 2.440843 10.279443 1.094905 9.435508 16 Te 7.124106 8.201511 5.181366 8.313155 2.900557 17 H 3.503986 2.486673 8.914803 1.092593 7.939639 18 Te 7.083392 8.066457 5.197277 9.123223 2.895423 19 H 5.063140 3.067599 9.973885 2.186147 8.306360 20 Cd 5.006279 5.379908 6.249631 6.648142 4.266622 21 H 5.527695 2.963903 11.161884 2.180275 9.691692 22 Cd 5.042126 5.561358 6.211576 5.434337 4.224964 23 H 8.063002 6.090935 12.875623 4.480708 11.227028 24 Te 6.771691 9.383314 5.216223 9.660905 7.411539 25 Te 6.865252 8.832019 5.193378 8.546463 5.790985 26 Te 6.852426 8.654275 5.190558 10.242288 5.774147 27 Te 6.780231 9.310305 5.213343 10.532654 7.409114 28 Cd 4.662691 6.187960 6.160977 5.669285 6.049217 29 Cd 4.542773 6.961411 6.208622 7.232497 7.636322 30 Cd 4.551935 6.885812 6.205585 8.110550 7.633618 31 Cd 4.651106 5.973066 6.169835 7.716984 6.051575 32 Cd 6.893436 8.261086 5.501391 7.930752 4.579249 33 Cd 6.868296 8.070461 5.508958 9.567329 4.567140 34 Te 6.113351 6.626014 7.588688 5.727167 6.360423 35 Te 6.102138 6.383344 7.603359 8.091817 6.369984 36 Cd 6.628154 9.303781 5.558642 10.069808 7.948306 37 Te 5.760488 8.026773 7.608354 8.723281 9.356349 6 7 8 9 10 6 C 0.000000 7 Cd 9.913506 0.000000 8 C 1.515944 10.583622 0.000000 9 Cd 10.724936 4.665101 11.895339 0.000000 10 O 2.396541 11.499462 1.388371 12.797184 0.000000 11 Te 4.449282 6.792029 5.666965 6.805980 6.262411 12 O 2.466909 10.565307 1.239600 12.205023 2.300365 13 Te 5.907760 5.195724 6.438811 7.163679 7.674684 14 Te 7.327622 7.157961 8.629901 5.194636 9.707688 15 H 2.184515 9.367604 2.765702 10.229597 4.096330 16 Te 8.485828 5.792446 9.099359 7.423404 9.342495 17 H 2.186761 7.992435 2.829836 9.252330 4.043689 18 Te 9.357152 7.423078 10.528650 5.802988 10.830863 19 H 1.095954 9.613695 2.137635 10.382391 2.553479 20 Cd 6.872172 7.734851 8.206757 6.157320 8.597216 21 H 1.098496 10.758775 2.126747 11.199991 2.701296 22 Cd 5.573990 6.131693 6.199685 7.715185 6.553301 23 H 3.267348 12.034727 1.968233 13.586074 0.984960 24 Te 10.968114 2.882586 11.553335 5.760669 12.675245 25 Te 9.389999 2.888452 9.673631 7.364833 10.455288 26 Te 11.099862 7.359557 12.467862 2.886633 13.246354 27 Te 11.818053 5.755431 12.938580 2.883752 14.033667 28 Cd 6.572873 4.242969 6.840664 7.576031 7.751923 29 Cd 8.670109 4.240855 9.291851 6.080400 10.537927 30 Cd 9.486453 6.079899 10.597432 4.233673 11.782078 31 Cd 8.565587 7.577944 9.999856 4.250167 10.816942 32 Cd 8.357445 4.566561 8.655872 7.910351 9.118769 33 Cd 10.066903 7.909012 11.435685 4.573776 11.953402 34 Te 5.942013 6.377255 5.919179 9.362833 6.351997 35 Te 8.442226 9.370286 9.924264 6.385935 10.403542 36 Cd 11.472461 4.566645 12.327825 4.569987 13.518723 37 Te 10.236747 6.352513 11.034548 6.352518 12.347038 11 12 13 14 15 11 Te 0.000000 12 O 6.373036 0.000000 13 Te 5.094889 6.144597 0.000000 14 Te 5.124297 8.916794 5.206221 0.000000 15 H 5.061775 2.738024 4.633533 6.353062 0.000000 16 Te 5.096730 9.607035 7.550052 9.010136 9.292354 17 H 3.831334 2.959941 3.742554 6.189183 1.766717 18 Te 5.063255 11.317371 8.971939 7.530465 10.101355 19 H 3.791198 3.211906 6.120080 7.398171 3.097833 20 Cd 2.872870 9.059598 7.437879 5.565675 7.588446 21 H 4.966455 3.091536 6.698312 7.469327 2.561097 22 Cd 2.874561 6.730877 5.583068 7.466756 6.430834 23 H 7.124894 2.401639 8.165243 10.544373 4.696269 24 Te 8.573510 11.283890 5.265707 7.440532 9.866577 25 Te 7.131897 9.511131 5.249192 8.874844 9.061858 26 Te 7.146935 12.995500 8.870252 5.246236 10.839118 27 Te 8.594371 13.046570 7.456552 5.271241 10.810496 28 Cd 5.169148 6.642803 2.872125 7.226175 6.137325 29 Cd 7.039140 8.973106 2.873600 5.416359 7.261579 30 Cd 7.058100 10.646202 5.439220 2.868096 8.226092 31 Cd 5.200038 10.560003 7.221874 2.869551 8.249700 32 Cd 5.877640 8.792772 6.151055 9.190529 8.710154 33 Cd 5.881200 12.173448 9.171624 6.142316 10.375641 34 Te 5.096992 5.969010 5.206922 8.924356 6.447642 35 Te 5.135736 10.770744 8.917208 5.208490 8.819934 36 Cd 8.848629 12.180205 6.104411 6.094420 10.209946 37 Te 8.659955 10.753147 5.134905 5.118603 8.574034 16 17 18 19 20 16 Te 0.000000 17 H 7.592861 0.000000 18 Te 4.607101 8.848096 0.000000 19 H 7.631286 2.534613 8.515009 0.000000 20 Cd 5.539108 6.615658 2.942351 6.135015 0.000000 21 H 9.289869 3.094526 9.736000 1.754446 7.088035 22 Cd 2.932187 4.738758 5.465697 4.769858 4.699344 23 H 9.900461 4.681586 11.666580 3.489961 9.515942 24 Te 8.570767 8.847408 9.901488 10.942820 9.770975 25 Te 5.341183 7.508363 8.592192 9.078104 8.751833 26 Te 8.591805 10.097092 5.341807 10.702822 5.498697 27 Te 9.904880 10.162464 8.580565 11.727265 8.400623 28 Cd 5.538562 4.610191 8.320159 6.408950 7.494269 29 Cd 8.695537 6.554630 9.697985 8.848174 8.693685 30 Cd 9.719278 7.879989 8.680565 9.586396 7.517460 31 Cd 8.354426 7.774591 5.529428 8.293711 4.066979 32 Cd 2.882865 6.961375 7.029769 7.760104 7.350498 33 Cd 7.036478 9.465539 2.881768 9.440318 3.437109 34 Te 4.594838 4.743940 8.190974 5.466615 7.447542 35 Te 8.240182 8.322009 4.586726 7.932921 2.864067 36 Cd 9.847669 9.504143 9.848264 11.506965 9.513932 37 Te 10.978048 8.340687 10.962489 10.538028 9.808052 21 22 23 24 25 21 H 0.000000 22 Cd 6.425307 0.000000 23 H 3.585954 7.166674 0.000000 24 Te 11.766405 8.381407 13.147173 0.000000 25 Te 10.397595 5.487412 10.794708 4.507434 0.000000 26 Te 11.324950 8.726195 14.141605 8.527902 9.831308 27 Te 12.238493 9.766779 14.782473 5.325194 8.527018 28 Cd 7.586160 4.072059 8.125984 5.391606 2.951907 29 Cd 9.370541 7.525918 11.037803 2.950538 5.356143 30 Cd 9.822463 8.710533 12.521624 5.513480 8.293150 31 Cd 8.656067 7.502357 11.738919 8.605977 9.581408 32 Cd 9.352336 3.425288 9.495723 6.956592 2.859496 33 Cd 10.266247 7.312832 12.868865 9.800396 9.800035 34 Te 7.009681 2.866732 6.618837 8.130179 4.528779 35 Te 8.355901 7.460237 11.376479 10.948154 10.943759 36 Cd 12.063431 9.507328 14.126085 2.871642 6.952289 37 Te 10.698557 9.822606 12.920489 4.546733 8.089445 26 27 28 29 30 26 Te 0.000000 27 Te 4.517926 0.000000 28 Cd 9.571169 8.609113 0.000000 29 Cd 8.284335 5.515396 4.475023 0.000000 30 Cd 5.345894 2.950228 7.382127 4.075770 0.000000 31 Cd 2.954287 5.404867 8.440859 7.368126 4.466978 32 Cd 9.797096 9.800776 3.495731 7.221239 9.413420 33 Cd 2.861239 6.968690 9.351429 9.398990 7.210048 34 Te 10.925833 10.948084 2.906226 7.320436 9.732817 35 Te 4.527727 8.142825 9.670761 9.721071 7.314393 36 Cd 6.956278 2.871191 7.202889 3.476492 3.474670 37 Te 8.086347 4.550389 7.274187 2.891133 2.894444 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.369428 0.000000 33 Cd 3.492647 8.933753 0.000000 34 Te 9.668343 2.999296 9.935878 0.000000 35 Te 2.906187 9.963769 2.993535 10.076489 0.000000 36 Cd 7.203738 8.908644 8.912077 9.921122 9.923878 37 Te 7.264984 9.900139 9.891581 10.023462 10.015114 36 37 36 Cd 0.000000 37 Te 2.975766 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.222518 -0.164356 2.910626 2 16 0 1.633571 0.938818 4.984774 3 52 0 -0.707438 0.044299 -3.454392 4 6 0 3.112288 -0.203640 5.333491 5 48 0 1.453318 1.845373 -2.776702 6 6 0 4.357799 0.616549 5.693612 7 48 0 -0.025965 -2.626187 -2.585572 8 6 0 5.510708 -0.270072 6.121152 9 48 0 -3.086997 0.848969 -2.022945 10 8 0 6.689000 0.456716 6.225930 11 52 0 2.373124 1.862882 1.911571 12 8 0 5.461447 -1.483372 6.370319 13 52 0 0.922288 -2.984226 2.510326 14 52 0 -2.504823 0.884185 3.138845 15 1 0 2.806273 -0.847352 6.164638 16 52 0 4.288730 1.234129 -2.769432 17 1 0 3.288687 -0.842765 4.465066 18 52 0 1.279422 4.668735 -2.158756 19 1 0 4.683657 1.237834 4.851628 20 48 0 1.242809 4.235548 0.751302 21 1 0 4.142380 1.308680 6.518985 22 48 0 4.323515 0.743269 0.121168 23 1 0 7.431986 -0.118748 6.520821 24 52 0 -1.753542 -4.744085 -1.669447 25 52 0 2.597948 -3.818433 -2.393782 26 52 0 -3.846331 3.509728 -1.200496 27 52 0 -5.253592 -0.780421 -1.039592 28 48 0 2.913908 -3.063498 0.442412 29 48 0 -1.392140 -4.038490 1.172595 30 48 0 -4.071038 -1.004728 1.653937 31 48 0 -2.627973 3.218953 1.475110 32 48 0 4.421817 -1.616374 -2.359762 33 48 0 -1.430603 5.042119 -1.252701 34 52 0 5.546635 -1.833056 0.412170 35 52 0 -1.069282 5.665341 1.652861 36 48 0 -4.165707 -3.429491 -0.833007 37 52 0 -4.121153 -3.862456 2.110755 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109323 0.0105780 0.0082171 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3382.9836965042 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13228 LenP2D= 32986. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44881845 A.U. after 12 cycles Convg = 0.5118D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13228 LenP2D= 32986. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000053892 -0.000091603 0.000006402 2 16 -0.000029449 0.000006550 -0.000002645 3 52 -0.000004880 -0.000003608 -0.000020261 4 6 0.000022568 0.000067255 0.000006408 5 48 0.000045468 0.000009412 0.000017583 6 6 -0.000034721 -0.000020421 -0.000019819 7 48 0.000009886 -0.000026642 0.000038020 8 6 -0.000016377 0.000000984 0.000020715 9 48 0.000004389 0.000022630 0.000017757 10 8 0.000021353 0.000000843 -0.000026397 11 52 -0.000015298 0.000007608 0.000000501 12 8 -0.000000107 0.000000533 0.000002100 13 52 0.000011989 0.000013931 -0.000028748 14 52 -0.000023639 0.000003868 0.000036218 15 1 -0.000002110 -0.000014845 0.000006201 16 52 -0.000024388 -0.000009817 -0.000002550 17 1 -0.000011070 -0.000006485 -0.000001269 18 52 -0.000044444 0.000007503 -0.000008569 19 1 0.000005913 0.000003757 0.000000694 20 48 0.000023275 -0.000013178 0.000009225 21 1 0.000017117 0.000008680 0.000007007 22 48 -0.000011286 0.000008275 -0.000010689 23 1 0.000003509 -0.000004563 0.000007699 24 52 0.000014947 0.000010949 -0.000029754 25 52 -0.000010619 0.000011892 -0.000008504 26 52 -0.000010035 -0.000002895 -0.000001506 27 52 -0.000000355 -0.000011021 -0.000014579 28 48 -0.000001364 0.000002076 -0.000008469 29 48 -0.000009055 -0.000000177 0.000019740 30 48 -0.000012535 0.000015489 0.000008009 31 48 0.000027106 -0.000005641 -0.000042229 32 48 -0.000000751 -0.000002036 0.000008257 33 48 0.000004740 -0.000000404 0.000013225 34 52 0.000011477 0.000008556 0.000003995 35 52 -0.000010752 0.000000931 0.000000609 36 48 -0.000008823 0.000001259 -0.000008232 37 52 0.000004431 0.000000355 0.000003854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091603 RMS 0.000019407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000051400 RMS 0.000010184 Search for a local minimum. Step number 52 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 52 DE= -2.28D-06 DEPred=-4.34D-07 R= 5.24D+00 SS= 1.41D+00 RLast= 3.05D-02 DXNew= 4.8468D+00 9.1552D-02 Trust test= 5.24D+00 RLast= 3.05D-02 DXMaxT set to 2.88D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 0 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00081 0.00113 0.00199 0.00250 0.00389 Eigenvalues --- 0.00618 0.00684 0.00868 0.00945 0.01042 Eigenvalues --- 0.01137 0.01296 0.01409 0.01466 0.01747 Eigenvalues --- 0.01846 0.01929 0.02034 0.02343 0.02464 Eigenvalues --- 0.02779 0.03062 0.03427 0.03653 0.03914 Eigenvalues --- 0.04102 0.04367 0.04711 0.04834 0.05047 Eigenvalues --- 0.05087 0.05217 0.05348 0.05572 0.05763 Eigenvalues --- 0.06041 0.06131 0.06178 0.06333 0.06409 Eigenvalues --- 0.06535 0.06663 0.06698 0.06819 0.06959 Eigenvalues --- 0.07010 0.07199 0.07292 0.07369 0.07463 Eigenvalues --- 0.07479 0.07580 0.07634 0.07702 0.07728 Eigenvalues --- 0.07871 0.07898 0.07976 0.08110 0.08307 Eigenvalues --- 0.08434 0.08466 0.08691 0.08873 0.08943 Eigenvalues --- 0.09151 0.09373 0.09565 0.09848 0.10153 Eigenvalues --- 0.10220 0.10559 0.11393 0.11605 0.11767 Eigenvalues --- 0.11925 0.12119 0.12913 0.13151 0.13348 Eigenvalues --- 0.14041 0.14504 0.15043 0.15434 0.15767 Eigenvalues --- 0.16713 0.17032 0.18140 0.19048 0.20031 Eigenvalues --- 0.21048 0.22511 0.22706 0.24208 0.25686 Eigenvalues --- 0.26294 0.28763 0.30093 0.36285 0.37215 Eigenvalues --- 0.37279 0.37403 0.47592 0.54546 0.82877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-1.65787357D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.01995 -0.93572 -0.55414 0.91671 -0.44680 Iteration 1 RMS(Cart)= 0.00365202 RMS(Int)= 0.00000460 Iteration 2 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.17873 -0.00001 0.00004 0.00010 0.00014 5.17887 R2 12.16224 0.00001 0.00192 -0.00137 0.00055 12.16279 R3 5.89549 -0.00001 0.00000 -0.00039 -0.00039 5.89511 R4 5.54228 0.00001 0.00073 0.00019 0.00092 5.54319 R5 5.53851 0.00000 0.00063 -0.00022 0.00041 5.53893 R6 3.59218 0.00003 0.00032 -0.00001 0.00031 3.59248 R7 5.46781 -0.00001 0.00001 -0.00011 -0.00011 5.46770 R8 5.46087 -0.00001 -0.00005 -0.00016 -0.00021 5.46066 R9 5.46351 -0.00001 0.00047 -0.00025 0.00023 5.46374 R10 2.89917 0.00000 -0.00019 0.00016 -0.00003 2.89914 R11 2.06907 0.00000 -0.00002 0.00001 -0.00001 2.06906 R12 2.06470 -0.00001 -0.00009 0.00004 -0.00004 2.06466 R13 5.48126 -0.00002 -0.00042 -0.00013 -0.00055 5.48071 R14 5.47156 -0.00002 -0.00046 0.00008 -0.00038 5.47118 R15 2.86472 0.00000 0.00008 -0.00007 0.00000 2.86472 R16 2.07105 0.00000 0.00002 0.00000 0.00002 2.07107 R17 2.07586 -0.00001 -0.00005 0.00001 -0.00004 2.07582 R18 5.44730 -0.00001 0.00000 -0.00003 -0.00003 5.44726 R19 5.45838 0.00001 0.00025 0.00007 0.00032 5.45871 R20 2.62364 0.00003 -0.00006 0.00005 0.00000 2.62364 R21 2.34250 0.00000 0.00005 -0.00003 0.00002 2.34252 R22 5.45495 0.00000 0.00007 0.00004 0.00011 5.45506 R23 5.44950 0.00001 0.00003 -0.00005 -0.00003 5.44947 R24 1.86131 -0.00001 -0.00004 0.00002 -0.00002 1.86129 R25 5.42894 0.00002 0.00051 0.00005 0.00056 5.42950 R26 5.43213 0.00001 0.00010 -0.00001 0.00010 5.43223 R27 5.42753 0.00000 0.00012 -0.00025 -0.00013 5.42740 R28 5.43032 0.00001 0.00019 -0.00015 0.00004 5.43036 R29 5.41992 0.00000 0.00011 0.00005 0.00016 5.42008 R30 5.42267 0.00000 -0.00010 -0.00007 -0.00017 5.42249 R31 5.54103 0.00000 0.00011 0.00014 0.00025 5.54129 R32 5.44782 0.00000 -0.00029 0.00005 -0.00024 5.44758 R33 5.56024 -0.00001 0.00024 -0.00018 0.00006 5.56029 R34 5.44575 -0.00001 -0.00019 -0.00002 -0.00020 5.44555 R35 5.41230 0.00001 -0.00005 -0.00004 -0.00009 5.41221 R36 5.41734 0.00000 -0.00001 -0.00005 -0.00006 5.41727 R37 5.57571 -0.00002 0.00018 -0.00011 0.00007 5.57578 R38 5.42662 0.00001 0.00002 -0.00007 -0.00005 5.42657 R39 5.57830 0.00001 -0.00081 0.00028 -0.00053 5.57777 R40 5.40366 -0.00001 0.00030 -0.00013 0.00016 5.40383 R41 5.58279 0.00002 -0.00048 0.00033 -0.00016 5.58264 R42 5.40696 -0.00001 0.00006 -0.00014 -0.00008 5.40688 R43 5.57512 -0.00002 0.00007 -0.00004 0.00004 5.57516 R44 5.42577 0.00001 0.00012 -0.00006 0.00006 5.42582 R45 5.49197 0.00000 0.00006 -0.00002 0.00004 5.49201 R46 5.46345 0.00000 -0.00032 0.00000 -0.00031 5.46313 R47 5.46971 -0.00001 0.00009 -0.00025 -0.00015 5.46955 R48 5.49190 -0.00001 0.00024 -0.00028 -0.00003 5.49186 A1 2.51472 0.00003 0.00276 0.00028 0.00303 2.51774 A2 1.18732 0.00002 0.00042 -0.00001 0.00040 1.18772 A3 1.94711 -0.00003 -0.00215 -0.00064 -0.00281 1.94430 A4 1.85062 0.00002 0.00085 0.00062 0.00148 1.85210 A5 1.33032 0.00000 0.00218 0.00023 0.00241 1.33274 A6 1.50140 0.00000 0.00010 -0.00006 0.00004 1.50145 A7 1.50169 0.00000 0.00026 0.00003 0.00029 1.50198 A8 2.00049 -0.00001 0.00105 0.00000 0.00106 2.00154 A9 2.01966 0.00002 0.00132 0.00027 0.00159 2.02126 A10 2.18540 0.00000 -0.00143 -0.00020 -0.00164 2.18376 A11 1.87281 -0.00005 -0.00143 0.00001 -0.00142 1.87140 A12 1.24574 0.00000 -0.00052 0.00011 -0.00041 1.24533 A13 1.20106 0.00000 0.00020 0.00023 0.00043 1.20149 A14 1.20070 0.00000 -0.00029 0.00014 -0.00015 1.20055 A15 1.90573 0.00000 -0.00038 0.00012 -0.00026 1.90547 A16 1.90226 0.00001 -0.00014 0.00024 0.00009 1.90235 A17 1.87804 -0.00001 -0.00011 0.00015 0.00004 1.87808 A18 1.93188 0.00000 0.00009 -0.00006 0.00003 1.93192 A19 1.84958 -0.00001 -0.00019 -0.00010 -0.00029 1.84928 A20 1.90853 0.00000 -0.00015 0.00009 -0.00005 1.90848 A21 1.94231 0.00001 -0.00003 0.00008 0.00004 1.94235 A22 1.94790 0.00001 0.00015 0.00009 0.00025 1.94814 A23 1.88029 0.00000 0.00010 -0.00011 -0.00001 1.88028 A24 2.21357 0.00000 0.00063 0.00001 0.00064 2.21421 A25 2.22953 -0.00001 0.00004 -0.00014 -0.00010 2.22943 A26 1.83761 0.00001 -0.00053 0.00015 -0.00038 1.83723 A27 1.95083 0.00001 -0.00006 0.00005 0.00000 1.95083 A28 1.94348 0.00000 0.00012 -0.00008 0.00004 1.94352 A29 1.93265 0.00001 0.00004 0.00011 0.00015 1.93280 A30 1.89874 -0.00001 -0.00004 -0.00009 -0.00013 1.89861 A31 1.88151 0.00000 0.00007 -0.00004 0.00003 1.88154 A32 1.85290 0.00000 -0.00014 0.00004 -0.00010 1.85280 A33 2.25646 0.00002 0.00027 -0.00001 0.00026 2.25672 A34 2.23398 0.00001 0.00056 0.00001 0.00057 2.23455 A35 1.79267 -0.00003 -0.00084 0.00000 -0.00085 1.79182 A36 1.93967 -0.00001 0.00010 -0.00008 0.00001 1.93968 A37 2.21295 0.00000 -0.00006 0.00002 -0.00004 2.21291 A38 2.13050 0.00001 -0.00003 0.00007 0.00003 2.13053 A39 2.23206 0.00000 0.00022 -0.00006 0.00016 2.23221 A40 2.25227 0.00000 0.00004 -0.00005 0.00000 2.25227 A41 1.79879 0.00000 -0.00027 0.00010 -0.00017 1.79862 A42 1.93579 0.00000 0.00003 -0.00002 0.00001 1.93579 A43 1.97662 -0.00001 -0.00178 -0.00021 -0.00200 1.97462 A44 1.99774 0.00000 -0.00242 -0.00024 -0.00267 1.99507 A45 1.91461 0.00001 -0.00014 0.00002 -0.00014 1.91447 A46 1.86529 0.00001 -0.00014 0.00017 0.00003 1.86533 A47 1.79683 0.00000 0.00071 0.00011 0.00082 1.79765 A48 1.78564 0.00000 -0.00009 -0.00001 -0.00010 1.78554 A49 1.80517 0.00000 0.00035 0.00008 0.00043 1.80560 A50 1.86072 -0.00001 -0.00086 -0.00014 -0.00099 1.85972 A51 1.78467 0.00002 0.00052 0.00015 0.00066 1.78532 A52 1.62016 0.00001 0.00127 -0.00002 0.00124 1.62140 A53 1.82746 0.00001 0.00028 0.00010 0.00037 1.82783 A54 1.25964 0.00000 0.00027 0.00005 0.00032 1.25995 A55 1.63912 0.00002 0.00139 0.00004 0.00143 1.64054 A56 1.82340 0.00001 0.00040 0.00010 0.00050 1.82390 A57 1.26234 0.00000 0.00014 0.00015 0.00030 1.26264 A58 2.11313 -0.00001 0.00056 0.00012 0.00068 2.11381 A59 2.21778 0.00000 0.00014 -0.00003 0.00011 2.21789 A60 1.82128 0.00001 -0.00002 -0.00003 -0.00006 1.82123 A61 2.14214 -0.00001 0.00050 0.00008 0.00058 2.14272 A62 2.18499 0.00002 0.00101 0.00020 0.00121 2.18620 A63 1.82924 -0.00001 -0.00024 -0.00010 -0.00035 1.82889 A64 1.62784 0.00001 0.00110 -0.00004 0.00106 1.62890 A65 1.83345 0.00000 -0.00005 0.00004 -0.00001 1.83344 A66 1.27954 0.00000 -0.00004 -0.00002 -0.00006 1.27948 A67 1.62629 0.00001 0.00083 -0.00008 0.00075 1.62704 A68 1.83624 -0.00001 -0.00006 0.00002 -0.00004 1.83621 A69 1.29049 -0.00001 0.00000 0.00000 -0.00001 1.29049 A70 1.62966 0.00001 0.00076 0.00000 0.00076 1.63042 A71 1.84042 0.00000 -0.00006 0.00004 -0.00003 1.84039 A72 1.28809 0.00000 0.00005 0.00003 0.00009 1.28818 A73 1.62396 0.00001 0.00068 -0.00006 0.00062 1.62457 A74 1.83504 0.00000 -0.00004 0.00006 0.00002 1.83506 A75 1.27896 -0.00001 0.00011 -0.00005 0.00006 1.27901 A76 2.24543 -0.00001 0.00012 0.00005 0.00017 2.24559 A77 2.24462 0.00001 -0.00052 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0.00000 -0.00013 -1.54449 D58 0.52995 0.00000 -0.00007 -0.00023 -0.00029 0.52966 D59 -2.59640 0.00001 0.00060 -0.00007 0.00053 -2.59587 D60 2.59447 0.00000 -0.00066 0.00012 -0.00053 2.59394 D61 -0.53188 0.00000 0.00001 0.00028 0.00029 -0.53159 D62 3.03467 0.00000 -0.00031 0.00030 -0.00001 3.03466 D63 -1.12079 -0.00001 -0.00032 0.00017 -0.00015 -1.12094 D64 0.93655 -0.00001 -0.00039 0.00024 -0.00015 0.93640 D65 0.98270 0.00001 -0.00011 0.00042 0.00030 0.98301 D66 3.11043 0.00001 -0.00013 0.00029 0.00016 3.11059 D67 -1.11542 0.00001 -0.00019 0.00036 0.00017 -1.11525 D68 -1.11849 0.00000 -0.00033 0.00044 0.00011 -1.11838 D69 1.00923 0.00000 -0.00034 0.00031 -0.00003 1.00920 D70 3.06657 0.00000 -0.00041 0.00038 -0.00002 3.06654 D71 -1.70374 0.00000 0.00104 0.00028 0.00131 -1.70243 D72 -0.44178 0.00001 0.00163 0.00032 0.00195 -0.43983 D73 1.50905 -0.00001 -0.00101 -0.00003 -0.00104 1.50801 D74 2.77101 -0.00001 -0.00041 0.00001 -0.00040 2.77060 D75 1.68375 0.00000 -0.00043 -0.00020 -0.00063 1.68312 D76 0.41409 -0.00001 -0.00093 -0.00036 -0.00129 0.41280 D77 -1.52991 0.00001 0.00167 0.00012 0.00179 -1.52812 D78 -2.79957 0.00001 0.00118 -0.00005 0.00113 -2.79844 D79 2.96572 0.00000 0.00082 0.00025 0.00106 2.96679 D80 -0.18835 0.00000 0.00076 0.00028 0.00104 -0.18730 D81 0.81248 0.00000 0.00074 0.00037 0.00110 0.81359 D82 -2.34159 0.00000 0.00068 0.00040 0.00108 -2.34050 D83 -1.18966 0.00001 0.00088 0.00039 0.00127 -1.18839 D84 1.93946 0.00001 0.00083 0.00042 0.00125 1.94071 D85 -1.65032 0.00001 0.00083 0.00027 0.00111 -1.64921 D86 -0.36590 0.00001 0.00108 0.00024 0.00133 -0.36458 D87 1.47922 0.00000 -0.00057 0.00010 -0.00046 1.47876 D88 2.76364 0.00000 -0.00032 0.00007 -0.00024 2.76339 D89 1.62627 -0.00001 -0.00040 -0.00011 -0.00051 1.62575 D90 0.33097 -0.00001 -0.00062 -0.00009 -0.00071 0.33026 D91 -1.50348 0.00000 0.00098 0.00006 0.00103 -1.50245 D92 -2.79878 0.00000 0.00076 0.00008 0.00084 -2.79794 D93 3.12227 0.00000 0.00019 0.00028 0.00046 3.12274 D94 -0.00753 0.00000 0.00024 0.00024 0.00048 -0.00704 D95 -1.62852 0.00001 -0.00001 0.00019 0.00018 -1.62835 D96 -0.33489 0.00001 0.00025 0.00022 0.00047 -0.33441 D97 1.50092 0.00000 -0.00054 0.00006 -0.00048 1.50044 D98 2.79456 0.00000 -0.00028 0.00010 -0.00018 2.79438 D99 1.65793 0.00000 -0.00005 -0.00017 -0.00021 1.65772 D100 0.37519 0.00001 -0.00034 -0.00009 -0.00043 0.37475 D101 -1.47131 0.00000 0.00049 -0.00004 0.00045 -1.47086 D102 -2.75406 0.00001 0.00020 0.00003 0.00023 -2.75383 D103 -1.85044 0.00001 0.00186 0.00017 0.00203 -1.84842 D104 0.67818 0.00000 0.00331 0.00030 0.00361 0.68180 D105 0.40519 0.00000 -0.00302 -0.00031 -0.00333 0.40187 D106 2.93382 0.00000 -0.00157 -0.00018 -0.00174 2.93208 D107 1.82477 0.00000 -0.00075 -0.00002 -0.00076 1.82400 D108 -0.71642 -0.00001 -0.00340 -0.00039 -0.00380 -0.72022 D109 -0.41930 0.00000 0.00383 0.00045 0.00427 -0.41503 D110 -2.96049 0.00000 0.00117 0.00008 0.00124 -2.95925 D111 -1.80055 0.00001 0.00048 0.00018 0.00066 -1.79989 D112 1.05225 0.00001 -0.00038 -0.00021 -0.00059 1.05165 D113 0.08112 0.00001 0.00118 0.00035 0.00153 0.08265 D114 2.93392 0.00001 0.00032 -0.00004 0.00028 2.93420 D115 1.82574 0.00000 -0.00088 0.00000 -0.00088 1.82486 D116 -0.94912 0.00000 -0.00052 0.00001 -0.00050 -0.94962 D117 -0.10800 -0.00001 -0.00092 -0.00022 -0.00114 -0.10914 D118 -2.88285 -0.00001 -0.00056 -0.00020 -0.00077 -2.88362 D119 -1.81462 0.00000 0.00062 0.00005 0.00067 -1.81395 D120 0.95411 0.00000 0.00078 0.00013 0.00091 0.95502 D121 0.11654 -0.00001 -0.00002 -0.00002 -0.00004 0.11650 D122 2.88528 0.00000 0.00014 0.00006 0.00020 2.88548 D123 1.80009 0.00001 0.00018 0.00010 0.00028 1.80037 D124 -1.04908 0.00001 0.00054 0.00022 0.00075 -1.04833 D125 -0.08883 0.00001 -0.00012 0.00000 -0.00012 -0.08896 D126 -2.93801 0.00001 0.00024 0.00012 0.00035 -2.93766 D127 -0.41018 0.00000 -0.00263 -0.00025 -0.00288 -0.41305 D128 2.23352 0.00001 -0.00010 0.00014 0.00004 2.23356 D129 -2.23478 0.00000 -0.00250 -0.00035 -0.00286 -2.23764 D130 0.40891 0.00001 0.00002 0.00004 0.00006 0.40897 D131 0.20698 -0.00001 -0.00195 -0.00004 -0.00199 0.20500 D132 1.74696 0.00000 -0.00059 -0.00008 -0.00067 1.74629 D133 0.42639 -0.00001 0.00146 0.00001 0.00147 0.42786 D134 -2.22158 -0.00001 0.00029 -0.00008 0.00021 -2.22138 D135 2.24070 0.00000 0.00144 0.00011 0.00155 2.24225 D136 -0.40727 0.00000 0.00027 0.00002 0.00029 -0.40698 D137 -0.18480 0.00001 0.00142 0.00026 0.00168 -0.18312 D138 -1.74735 0.00000 0.00000 0.00022 0.00022 -1.74713 D139 -0.96311 0.00000 -0.00181 -0.00015 -0.00196 -0.96507 D140 1.64491 -0.00001 -0.00039 0.00001 -0.00038 1.64453 D141 0.98272 -0.00001 0.00245 0.00026 0.00272 0.98544 D142 -1.64498 -0.00001 0.00005 -0.00009 -0.00005 -1.64503 D143 -0.59120 -0.00001 0.00008 0.00005 0.00014 -0.59106 D144 2.24879 -0.00001 -0.00012 0.00006 -0.00006 2.24873 D145 -2.41921 0.00000 0.00046 0.00000 0.00046 -2.41874 D146 0.42078 0.00000 0.00026 0.00001 0.00027 0.42105 D147 0.17253 -0.00001 -0.00179 0.00005 -0.00174 0.17079 D148 1.72437 0.00001 -0.00060 -0.00001 -0.00061 1.72376 D149 0.63411 0.00001 -0.00049 -0.00030 -0.00079 0.63332 D150 -2.27857 0.00001 0.00029 0.00002 0.00032 -2.27825 D151 2.46526 0.00000 -0.00079 -0.00025 -0.00104 2.46422 D152 -0.44742 0.00000 0.00000 0.00007 0.00007 -0.44735 D153 -0.15696 0.00001 0.00150 -0.00005 0.00144 -0.15553 D154 -1.70931 0.00000 0.00059 0.00004 0.00062 -1.70869 D155 -0.62635 -0.00001 0.00002 0.00006 0.00009 -0.62627 D156 2.28415 0.00000 -0.00020 0.00000 -0.00021 2.28394 D157 -2.46094 0.00000 0.00031 0.00003 0.00033 -2.46061 D158 0.44956 0.00000 0.00008 -0.00004 0.00003 0.44959 D159 0.15111 -0.00001 -0.00116 -0.00022 -0.00138 0.14973 D160 1.70519 0.00000 -0.00031 -0.00022 -0.00053 1.70466 D161 0.58196 0.00001 0.00020 -0.00001 0.00019 0.58215 D162 -2.25054 0.00000 -0.00010 -0.00009 -0.00019 -2.25073 D163 2.41279 0.00001 -0.00004 0.00007 0.00003 2.41282 D164 -0.41971 0.00000 -0.00034 -0.00001 -0.00035 -0.42006 D165 -0.17704 0.00000 0.00145 -0.00012 0.00133 -0.17571 D166 -1.72402 -0.00001 0.00067 -0.00002 0.00065 -1.72337 D167 -1.25259 0.00001 0.00095 0.00033 0.00129 -1.25130 D168 1.66024 0.00001 0.00029 0.00003 0.00033 1.66057 D169 1.19345 0.00000 -0.00078 -0.00010 -0.00088 1.19257 D170 -1.66073 0.00000 -0.00035 -0.00010 -0.00045 -1.66118 D171 -1.19030 0.00001 0.00036 0.00003 0.00039 -1.18991 D172 1.66129 0.00000 0.00036 0.00008 0.00044 1.66172 D173 1.23855 0.00000 -0.00053 -0.00011 -0.00064 1.23791 D174 -1.67110 0.00001 -0.00016 0.00001 -0.00016 -1.67125 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.016098 0.001800 NO RMS Displacement 0.003648 0.001200 NO Predicted change in Energy=-4.784261D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.389749 -0.281091 -1.771633 2 16 0 -4.679211 -0.611736 -4.397725 3 52 0 -3.128207 0.127898 4.240332 4 6 0 -4.593894 1.118833 -5.179956 5 48 0 -0.886720 -0.022241 2.416911 6 6 0 -3.428392 1.207688 -6.173612 7 48 0 -4.741359 2.430849 3.573794 8 6 0 -3.426522 2.526166 -6.921746 9 48 0 -4.777000 -2.222737 3.900452 10 8 0 -2.253616 2.688790 -7.646599 11 52 0 -2.292993 -0.308933 -2.147086 12 8 0 -4.329479 3.375403 -6.931642 13 52 0 -6.542645 2.374805 -1.301015 14 52 0 -6.595982 -2.816289 -0.929635 15 1 0 -5.555668 1.270531 -5.680745 16 52 0 0.558680 2.204705 1.249407 17 1 0 -4.507851 1.869104 -4.390400 18 52 0 0.511401 -2.393194 1.519051 19 1 0 -2.463250 1.087195 -5.668517 20 48 0 -1.034318 -2.610546 -0.975164 21 1 0 -3.487754 0.400302 -6.916076 22 48 0 -0.970612 2.080412 -1.249458 23 1 0 -2.263183 3.538353 -8.144875 24 52 0 -7.586851 2.806045 3.841376 25 52 0 -3.877411 4.936646 2.425441 26 52 0 -3.947216 -4.870665 3.104881 27 52 0 -7.627955 -2.504985 4.229599 28 48 0 -4.416451 4.047775 -0.337066 29 48 0 -8.130702 1.980690 1.061283 30 48 0 -8.161580 -2.082797 1.358892 31 48 0 -4.490788 -4.373371 0.244016 32 48 0 -1.325072 4.386803 1.259057 33 48 0 -1.396046 -4.526752 1.856004 34 52 0 -1.924995 4.752695 -1.656912 35 52 0 -2.017746 -5.300422 -0.968609 36 48 0 -8.680032 0.153636 3.967344 37 52 0 -10.189832 -0.018565 1.408628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.740538 0.000000 3 Te 6.436270 8.807310 0.000000 4 C 3.769593 1.901061 9.584989 0.000000 5 Cd 6.155337 7.821110 2.893384 8.529806 0.000000 6 C 5.043887 2.833483 10.474077 1.534159 9.042672 7 Cd 6.028981 8.532661 2.889656 8.852755 4.713201 8 C 6.185354 4.217385 11.420712 2.525307 10.007771 9 Cd 6.026442 8.453676 2.891284 9.677470 4.709284 10 O 7.291827 5.228017 12.191071 3.745130 10.511533 11 Te 3.119557 3.294101 6.456587 4.065829 4.784336 12 O 6.412473 4.737122 11.696254 2.868872 10.525779 13 Te 2.933332 4.688436 6.885746 4.518991 7.180410 14 Te 2.931073 4.534503 6.886382 6.128521 7.183435 15 H 4.209063 2.440747 10.277449 1.094902 9.436227 16 Te 7.119668 8.201094 5.181882 8.310527 2.900265 17 H 3.501288 2.486762 8.912056 1.092570 7.939097 18 Te 7.079065 8.069962 5.196925 9.125518 2.895223 19 H 5.061847 3.067859 9.977360 2.186169 8.312066 20 Cd 5.003049 5.384646 6.251788 6.652753 4.269342 21 H 5.526949 2.964098 11.165524 2.180354 9.697864 22 Cd 5.037671 5.559942 6.213319 5.431540 4.227346 23 H 8.061128 6.091105 12.875280 4.480741 11.230486 24 Te 6.772263 9.381812 5.216430 9.653440 7.410807 25 Te 6.864938 8.830800 5.194150 8.539972 5.790930 26 Te 6.850218 8.658140 5.190920 10.243574 5.774699 27 Te 6.780123 9.311832 5.213437 10.529829 7.409055 28 Cd 4.663086 6.186197 6.162595 5.662488 6.050490 29 Cd 4.544656 6.959471 6.210003 7.225294 7.637063 30 Cd 4.552953 6.886912 6.206827 8.107733 7.634715 31 Cd 4.649487 5.977555 6.171596 7.719741 6.053356 32 Cd 6.891728 8.260437 5.502506 7.926268 4.579569 33 Cd 6.865497 8.075621 5.509190 9.570977 4.567783 34 Te 6.112011 6.623811 7.590386 5.721872 6.361923 35 Te 6.099913 6.389523 7.604791 8.098075 6.371825 36 Cd 6.629541 9.304126 5.558592 10.064851 7.947986 37 Te 5.764008 8.026988 7.609635 8.718809 9.357592 6 7 8 9 10 6 C 0.000000 7 Cd 9.911202 0.000000 8 C 1.515946 10.578007 0.000000 9 Cd 10.727224 4.665173 11.895202 0.000000 10 O 2.396550 11.495765 1.388369 12.799412 0.000000 11 Te 4.449964 6.799218 5.667455 6.812170 6.263588 12 O 2.466892 10.555852 1.239609 12.201382 2.300393 13 Te 5.899402 5.197262 6.428510 7.163111 7.665559 14 Te 7.329755 7.159117 8.630914 5.195261 9.709770 15 H 2.184530 9.362474 2.765857 10.227834 4.096290 16 Te 8.484810 5.791747 9.096863 7.422922 9.342498 17 H 2.186904 7.987394 2.829967 9.249531 4.044292 18 Te 9.362980 7.421917 10.533489 5.802355 10.838866 19 H 1.095964 9.613298 2.137548 10.386253 2.553794 20 Cd 6.879997 7.736332 8.214030 6.158710 8.606840 21 H 1.098476 10.757882 2.126753 11.204453 2.700730 22 Cd 5.572219 6.132300 6.197180 7.715392 6.552834 23 H 3.267353 12.028929 1.968230 13.586735 0.984951 24 Te 10.961182 2.882568 11.542593 5.760851 12.666125 25 Te 9.383521 2.888623 9.663520 7.364896 10.446797 26 Te 11.104323 7.359527 12.470664 2.886693 13.251715 27 Te 11.817236 5.755430 12.935107 2.883738 14.032209 28 Cd 6.565640 4.244389 6.830319 7.576667 7.742995 29 Cd 8.663312 4.242994 9.282004 6.080871 10.529423 30 Cd 9.485197 6.080846 10.593973 4.234913 11.780107 31 Cd 8.571047 7.579421 10.004219 4.251667 10.823163 32 Cd 8.353161 4.566704 8.648907 7.910677 9.113515 33 Cd 10.074173 7.908864 11.441826 4.573741 11.962397 34 Te 5.935306 6.378335 5.910202 9.363487 6.343819 35 Te 8.452068 9.371448 9.933778 6.386970 10.415310 36 Cd 11.468642 4.566588 12.320736 4.570042 13.513308 37 Te 10.232846 6.354009 11.027835 6.353449 12.341411 11 12 13 14 15 11 Te 0.000000 12 O 6.372879 0.000000 13 Te 5.096845 6.132150 0.000000 14 Te 5.126864 8.916175 5.204635 0.000000 15 H 5.062263 2.738388 4.623374 6.352747 0.000000 16 Te 5.097703 9.601781 7.547344 9.008207 9.288969 17 H 3.831696 2.959505 3.733687 6.187898 1.766692 18 Te 5.064517 11.319234 8.969178 7.529274 10.102934 19 H 3.791917 3.211571 6.113467 7.400922 3.097872 20 Cd 2.873167 9.064728 7.436503 5.565654 7.592619 21 H 4.967266 3.091920 6.690287 7.472952 2.561174 22 Cd 2.874613 6.726530 5.580042 7.464902 6.427671 23 H 7.125726 2.401680 8.155125 10.545820 4.696319 24 Te 8.578444 11.269098 5.265028 7.440095 9.856688 25 Te 7.136840 9.497203 5.249093 8.874411 9.053574 26 Te 7.150455 12.995213 8.868202 5.245354 10.839217 27 Te 8.599220 13.039640 7.455061 5.270633 10.805731 28 Cd 5.173602 6.629335 2.872059 7.226124 6.129095 29 Cd 7.043782 8.959988 2.873622 5.415730 7.251901 30 Cd 7.062492 10.640014 5.437487 2.868181 8.221439 31 Cd 5.202628 10.562177 7.220466 2.869460 8.251690 32 Cd 5.881209 8.782764 6.150217 9.190071 8.704594 33 Cd 5.883812 12.176691 9.169828 6.142052 10.378513 34 Te 5.098604 5.958293 5.206122 8.923932 6.441932 35 Te 5.136100 10.778302 8.915958 5.208904 8.826015 36 Cd 8.854067 12.169429 6.103902 6.094598 10.202682 37 Te 8.665304 10.743504 5.135403 5.119619 8.567173 16 17 18 19 20 16 Te 0.000000 17 H 7.588793 0.000000 18 Te 4.606042 8.847694 0.000000 19 H 7.631419 2.534829 8.521901 0.000000 20 Cd 5.538322 6.617895 2.942380 6.143508 0.000000 21 H 9.290028 3.094676 9.744138 1.754376 7.097816 22 Cd 2.932322 4.735211 5.465726 4.768913 4.699403 23 H 9.899195 4.681988 11.673605 3.490065 9.524906 24 Te 8.569107 8.838565 9.899847 10.938181 9.771091 25 Te 5.340923 7.500864 8.591262 9.073604 8.752566 26 Te 8.591085 10.095446 5.341534 10.708443 5.499080 27 Te 9.903723 10.157366 8.579551 11.728198 8.400997 28 Cd 5.537665 4.602659 8.319555 6.403467 7.495281 29 Cd 8.694304 6.546629 9.696719 8.843560 8.693977 30 Cd 9.717900 7.875379 8.680011 9.586672 7.518257 31 Cd 8.353385 7.774741 5.528899 8.299803 4.067080 32 Cd 2.882736 6.955951 7.029125 7.757199 7.351135 33 Cd 7.035725 9.466143 2.881659 9.448478 3.437762 34 Te 4.594299 4.739008 8.190635 5.460639 7.448181 35 Te 8.239205 8.325345 4.586612 7.942874 2.864019 36 Cd 9.846211 9.497463 9.846976 11.505204 9.514517 37 Te 10.977194 8.335282 10.962092 10.536069 9.809397 21 22 23 24 25 21 H 0.000000 22 Cd 6.424121 0.000000 23 H 3.585651 7.165410 0.000000 24 Te 11.760654 8.379604 13.135750 0.000000 25 Te 10.392026 5.487480 10.783902 4.506027 0.000000 26 Te 11.331980 8.725704 14.145832 8.527675 9.831066 27 Te 12.239609 9.765560 14.779389 5.325359 8.526397 28 Cd 7.579572 4.071460 8.115292 5.390056 2.951627 29 Cd 9.364446 7.524384 11.027577 2.950576 5.356219 30 Cd 9.822704 8.708950 12.518386 5.513059 8.292418 31 Cd 8.663772 7.501562 11.744407 8.606430 9.581820 32 Cd 9.348914 3.426037 9.488617 6.955361 2.859583 33 Cd 10.276210 7.312969 12.876934 9.799882 9.799864 34 Te 7.003167 2.866698 6.609286 8.128790 4.528948 35 Te 8.368484 7.460032 11.387843 10.948319 10.944199 36 Cd 12.061071 9.505927 14.118715 2.871617 6.951246 37 Te 10.695513 9.821667 12.913282 4.546668 8.089171 26 27 28 29 30 26 Te 0.000000 27 Te 4.517662 0.000000 28 Cd 9.571089 8.608534 0.000000 29 Cd 8.283653 5.514731 4.474805 0.000000 30 Cd 5.346172 2.950247 7.381474 4.074488 0.000000 31 Cd 2.954205 5.405327 8.441498 7.368242 4.468153 32 Cd 9.797113 9.800368 3.495594 7.221156 9.412945 33 Cd 2.861195 6.968371 9.351733 9.398616 7.210582 34 Te 10.925800 10.947542 2.906245 7.320068 9.732112 35 Te 4.527789 8.143113 9.671681 9.721280 7.315536 36 Cd 6.956076 2.871221 7.202110 3.476360 3.474831 37 Te 8.086433 4.550096 7.274235 2.890966 2.894362 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.369777 0.000000 33 Cd 3.492773 8.933804 0.000000 34 Te 9.668604 2.999443 9.936221 0.000000 35 Te 2.906169 9.964167 2.993913 10.077078 0.000000 36 Cd 7.204633 8.907859 8.911804 9.920389 9.924537 37 Te 7.266345 9.900183 9.892147 10.023472 10.016600 36 37 36 Cd 0.000000 37 Te 2.975933 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.225187 -0.161490 2.908854 2 16 0 1.633566 0.938137 4.986796 3 52 0 -0.709402 0.043616 -3.455896 4 6 0 3.114201 -0.203795 5.329938 5 48 0 1.445278 1.851960 -2.778462 6 6 0 4.358898 0.616591 5.692346 7 48 0 -0.017304 -2.624547 -2.588705 8 6 0 5.513283 -0.270197 6.115540 9 48 0 -3.091183 0.838778 -2.022592 10 8 0 6.690429 0.457961 6.223620 11 52 0 2.369892 1.874529 1.915624 12 8 0 5.465941 -1.484747 6.358971 13 52 0 0.933609 -2.979692 2.508467 14 52 0 -2.507150 0.874014 3.139618 15 1 0 2.809433 -0.850956 6.158858 16 52 0 4.282651 1.251333 -2.768345 17 1 0 3.290561 -0.839436 4.458980 18 52 0 1.261169 4.673661 -2.156835 19 1 0 4.683434 1.241519 4.852537 20 48 0 1.227451 4.240745 0.753327 21 1 0 4.143318 1.305334 6.520481 22 48 0 4.319705 0.758809 0.122080 23 1 0 7.434456 -0.117787 6.515280 24 52 0 -1.735498 -4.749215 -1.670668 25 52 0 2.610920 -3.807537 -2.396049 26 52 0 -3.859820 3.496052 -1.197310 27 52 0 -5.250711 -0.799216 -1.038031 28 48 0 2.924980 -3.053058 0.440187 29 48 0 -1.377116 -4.043360 1.171730 30 48 0 -4.066503 -1.020930 1.655007 31 48 0 -2.639445 3.209493 1.477740 32 48 0 4.426919 -1.598881 -2.361371 33 48 0 -1.449925 5.037487 -1.250436 34 52 0 5.553149 -1.812858 0.410358 35 52 0 -1.089840 5.661626 1.655473 36 48 0 -4.152751 -3.444340 -0.833787 37 52 0 -4.106693 -3.879045 2.109865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109317 0.0105781 0.0082172 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3383.0347115608 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13228 LenP2D= 32989. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44882008 A.U. after 12 cycles Convg = 0.5078D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13228 LenP2D= 32989. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000029198 -0.000085829 0.000013813 2 16 -0.000009994 0.000042817 -0.000011873 3 52 0.000001294 -0.000006473 -0.000004747 4 6 0.000014788 -0.000013714 -0.000006589 5 48 0.000016363 0.000010199 -0.000008647 6 6 -0.000007608 -0.000001446 -0.000011425 7 48 -0.000004814 -0.000016803 0.000000825 8 6 -0.000038811 0.000007331 0.000014636 9 48 -0.000002225 0.000021327 -0.000002274 10 8 0.000020196 -0.000001434 -0.000009988 11 52 -0.000044140 0.000010995 0.000004598 12 8 0.000015951 -0.000003726 0.000000525 13 52 0.000019635 0.000011188 -0.000013586 14 52 -0.000000858 0.000023776 0.000012660 15 1 -0.000005168 -0.000000511 0.000003619 16 52 -0.000007100 0.000001749 0.000010661 17 1 -0.000002454 0.000008295 -0.000003543 18 52 -0.000021663 -0.000014789 -0.000007944 19 1 0.000002189 -0.000000488 0.000007584 20 48 0.000012043 0.000008417 0.000013844 21 1 0.000004645 0.000000612 0.000004480 22 48 -0.000010152 -0.000007957 -0.000005178 23 1 0.000000241 -0.000001110 -0.000000874 24 52 -0.000000217 -0.000001558 -0.000006118 25 52 0.000016968 0.000015282 0.000012480 26 52 0.000004848 -0.000007532 0.000015406 27 52 0.000000260 -0.000002818 -0.000000588 28 48 -0.000012783 -0.000011512 -0.000020205 29 48 0.000018067 0.000009045 0.000007120 30 48 -0.000002074 0.000007806 0.000012165 31 48 0.000020903 -0.000004481 -0.000035272 32 48 -0.000011414 0.000001701 -0.000003529 33 48 -0.000007092 -0.000001075 -0.000003906 34 52 0.000009250 0.000005554 0.000013427 35 52 -0.000012400 0.000002930 0.000016861 36 48 -0.000010466 0.000001479 -0.000005935 37 52 0.000004596 -0.000007246 -0.000002485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085829 RMS 0.000015165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000036234 RMS 0.000007051 Search for a local minimum. Step number 53 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 52 53 DE= -1.63D-06 DEPred=-4.78D-07 R= 3.40D+00 SS= 1.41D+00 RLast= 2.02D-02 DXNew= 4.8468D+00 6.0588D-02 Trust test= 3.40D+00 RLast= 2.02D-02 DXMaxT set to 2.88D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 0 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00078 0.00124 0.00199 0.00250 0.00390 Eigenvalues --- 0.00514 0.00661 0.00805 0.00902 0.00952 Eigenvalues --- 0.01113 0.01257 0.01409 0.01461 0.01745 Eigenvalues --- 0.01805 0.01929 0.02031 0.02281 0.02466 Eigenvalues --- 0.02685 0.03001 0.03346 0.03622 0.03941 Eigenvalues --- 0.04063 0.04337 0.04673 0.04828 0.05054 Eigenvalues --- 0.05087 0.05233 0.05274 0.05464 0.05763 Eigenvalues --- 0.05979 0.06117 0.06181 0.06326 0.06420 Eigenvalues --- 0.06549 0.06661 0.06706 0.06834 0.06951 Eigenvalues --- 0.07012 0.07219 0.07292 0.07351 0.07434 Eigenvalues --- 0.07461 0.07544 0.07596 0.07660 0.07732 Eigenvalues --- 0.07849 0.07894 0.08014 0.08109 0.08307 Eigenvalues --- 0.08437 0.08453 0.08732 0.08814 0.08999 Eigenvalues --- 0.09153 0.09353 0.09599 0.09823 0.10136 Eigenvalues --- 0.10184 0.10433 0.11395 0.11611 0.11831 Eigenvalues --- 0.11923 0.12121 0.12926 0.13179 0.13347 Eigenvalues --- 0.14055 0.14505 0.15035 0.15415 0.15785 Eigenvalues --- 0.16714 0.17028 0.18197 0.19068 0.20068 Eigenvalues --- 0.21444 0.22518 0.22690 0.24150 0.25688 Eigenvalues --- 0.26381 0.28759 0.30109 0.36283 0.37209 Eigenvalues --- 0.37281 0.37383 0.47494 0.54546 0.82906 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-5.09349073D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41048 -0.45305 -0.16469 0.28925 -0.08199 Iteration 1 RMS(Cart)= 0.00140388 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.17887 0.00001 -0.00016 0.00029 0.00013 5.17899 R2 12.16279 0.00000 0.00033 -0.00061 -0.00028 12.16251 R3 5.89511 -0.00004 -0.00030 -0.00049 -0.00078 5.89433 R4 5.54319 0.00000 0.00023 0.00017 0.00039 5.54359 R5 5.53893 -0.00002 0.00002 -0.00021 -0.00019 5.53874 R6 3.59248 0.00000 0.00014 -0.00005 0.00009 3.59257 R7 5.46770 0.00000 -0.00006 0.00001 -0.00005 5.46765 R8 5.46066 0.00000 -0.00008 -0.00005 -0.00012 5.46053 R9 5.46374 -0.00001 0.00001 -0.00009 -0.00009 5.46365 R10 2.89914 -0.00001 -0.00003 -0.00004 -0.00007 2.89907 R11 2.06906 0.00000 0.00000 0.00001 0.00000 2.06907 R12 2.06466 0.00000 -0.00002 0.00001 -0.00001 2.06465 R13 5.48071 -0.00001 -0.00017 -0.00013 -0.00030 5.48041 R14 5.47118 0.00000 -0.00017 0.00006 -0.00011 5.47107 R15 2.86472 0.00000 -0.00001 0.00002 0.00001 2.86474 R16 2.07107 0.00001 0.00004 -0.00001 0.00002 2.07110 R17 2.07582 0.00000 -0.00004 0.00000 -0.00004 2.07578 R18 5.44726 0.00000 -0.00008 0.00005 -0.00003 5.44723 R19 5.45871 0.00001 0.00015 0.00006 0.00021 5.45891 R20 2.62364 0.00002 0.00003 0.00003 0.00007 2.62370 R21 2.34252 -0.00001 -0.00001 -0.00001 -0.00001 2.34251 R22 5.45506 0.00000 0.00014 0.00003 0.00016 5.45522 R23 5.44947 0.00000 0.00006 -0.00003 0.00003 5.44950 R24 1.86129 0.00000 -0.00001 0.00000 -0.00001 1.86128 R25 5.42950 0.00001 0.00020 0.00007 0.00027 5.42977 R26 5.43223 0.00000 0.00006 0.00000 0.00006 5.43229 R27 5.42740 -0.00001 -0.00005 -0.00012 -0.00018 5.42723 R28 5.43036 0.00000 0.00002 -0.00009 -0.00007 5.43028 R29 5.42008 0.00000 0.00001 0.00006 0.00007 5.42015 R30 5.42249 0.00000 -0.00009 0.00002 -0.00007 5.42242 R31 5.54129 0.00000 0.00001 0.00013 0.00014 5.54143 R32 5.44758 0.00000 -0.00003 0.00001 -0.00002 5.44756 R33 5.56029 -0.00002 -0.00009 -0.00013 -0.00023 5.56007 R34 5.44555 0.00000 -0.00008 -0.00001 -0.00008 5.44546 R35 5.41221 0.00000 -0.00003 0.00006 0.00003 5.41224 R36 5.41727 0.00000 -0.00002 0.00001 -0.00001 5.41727 R37 5.57578 -0.00001 -0.00007 -0.00003 -0.00010 5.57568 R38 5.42657 0.00000 0.00004 -0.00003 0.00001 5.42658 R39 5.57777 0.00001 -0.00005 0.00025 0.00020 5.57797 R40 5.40383 -0.00001 0.00002 -0.00012 -0.00010 5.40373 R41 5.58264 0.00001 0.00006 0.00019 0.00025 5.58289 R42 5.40688 -0.00001 -0.00004 -0.00011 -0.00014 5.40673 R43 5.57516 -0.00001 -0.00005 -0.00001 -0.00005 5.57511 R44 5.42582 0.00000 0.00007 -0.00002 0.00006 5.42588 R45 5.49201 0.00000 0.00003 -0.00003 0.00000 5.49201 R46 5.46313 0.00001 -0.00006 0.00007 0.00001 5.46315 R47 5.46955 -0.00001 -0.00008 -0.00008 -0.00015 5.46940 R48 5.49186 -0.00002 -0.00014 -0.00016 -0.00030 5.49156 A1 2.51774 0.00001 0.00079 0.00021 0.00100 2.51874 A2 1.18772 0.00001 0.00017 0.00007 0.00024 1.18795 A3 1.94430 -0.00002 -0.00075 -0.00057 -0.00133 1.94297 A4 1.85210 0.00001 0.00051 0.00031 0.00083 1.85293 A5 1.33274 0.00000 0.00056 0.00010 0.00066 1.33340 A6 1.50145 0.00000 -0.00003 0.00003 0.00000 1.50145 A7 1.50198 0.00000 -0.00003 0.00014 0.00011 1.50209 A8 2.00154 -0.00001 0.00021 -0.00010 0.00011 2.00165 A9 2.02126 0.00001 0.00039 0.00018 0.00057 2.02183 A10 2.18376 0.00001 -0.00042 0.00003 -0.00040 2.18337 A11 1.87140 0.00003 -0.00036 0.00012 -0.00024 1.87116 A12 1.24533 0.00000 -0.00008 0.00003 -0.00005 1.24528 A13 1.20149 0.00000 0.00013 0.00005 0.00018 1.20167 A14 1.20055 0.00000 -0.00008 -0.00002 -0.00010 1.20046 A15 1.90547 0.00000 -0.00004 0.00002 -0.00002 1.90545 A16 1.90235 0.00001 0.00003 0.00008 0.00011 1.90246 A17 1.87808 0.00000 -0.00002 -0.00003 -0.00005 1.87803 A18 1.93192 -0.00001 -0.00003 0.00000 -0.00003 1.93189 A19 1.84928 0.00000 -0.00012 -0.00002 -0.00014 1.84914 A20 1.90848 0.00001 -0.00002 0.00007 0.00006 1.90853 A21 1.94235 0.00001 0.00008 0.00000 0.00008 1.94243 A22 1.94814 0.00000 0.00009 -0.00002 0.00007 1.94821 A23 1.88028 0.00000 -0.00001 -0.00003 -0.00004 1.88024 A24 2.21421 0.00000 0.00017 -0.00003 0.00014 2.21435 A25 2.22943 -0.00001 -0.00003 -0.00010 -0.00013 2.22930 A26 1.83723 0.00001 -0.00009 0.00014 0.00004 1.83728 A27 1.95083 0.00001 0.00005 -0.00001 0.00004 1.95087 A28 1.94352 -0.00001 -0.00006 -0.00001 -0.00007 1.94345 A29 1.93280 0.00000 0.00014 -0.00007 0.00007 1.93287 A30 1.89861 0.00000 -0.00013 0.00007 -0.00007 1.89855 A31 1.88154 0.00000 0.00007 0.00002 0.00008 1.88162 A32 1.85280 0.00000 -0.00007 0.00001 -0.00006 1.85274 A33 2.25672 0.00001 0.00010 0.00004 0.00014 2.25686 A34 2.23455 0.00000 0.00015 0.00001 0.00015 2.23470 A35 1.79182 -0.00001 -0.00026 -0.00004 -0.00030 1.79153 A36 1.93968 -0.00001 -0.00004 -0.00002 -0.00005 1.93963 A37 2.21291 0.00001 0.00003 0.00003 0.00006 2.21297 A38 2.13053 0.00000 0.00001 -0.00002 -0.00001 2.13053 A39 2.23221 0.00000 0.00005 -0.00003 0.00002 2.23223 A40 2.25227 0.00000 0.00004 0.00001 0.00005 2.25231 A41 1.79862 0.00000 -0.00009 0.00002 -0.00007 1.79856 A42 1.93579 0.00000 0.00000 0.00000 0.00000 1.93579 A43 1.97462 0.00000 -0.00045 -0.00010 -0.00056 1.97406 A44 1.99507 0.00001 -0.00061 -0.00004 -0.00065 1.99442 A45 1.91447 0.00000 0.00000 -0.00005 -0.00007 1.91440 A46 1.86533 0.00001 0.00008 0.00011 0.00019 1.86552 A47 1.79765 0.00000 0.00021 -0.00006 0.00016 1.79781 A48 1.78554 -0.00001 -0.00003 -0.00003 -0.00006 1.78548 A49 1.80560 0.00000 0.00018 -0.00006 0.00012 1.80572 A50 1.85972 0.00000 -0.00018 -0.00012 -0.00030 1.85942 A51 1.78532 0.00000 0.00033 -0.00001 0.00032 1.78564 A52 1.62140 0.00000 0.00040 -0.00008 0.00032 1.62172 A53 1.82783 0.00001 0.00012 0.00004 0.00015 1.82798 A54 1.25995 0.00000 0.00009 -0.00001 0.00008 1.26003 A55 1.64054 0.00000 0.00046 -0.00003 0.00043 1.64097 A56 1.82390 0.00001 0.00016 0.00006 0.00022 1.82412 A57 1.26264 0.00000 0.00013 0.00000 0.00013 1.26277 A58 2.11381 0.00001 0.00013 0.00011 0.00024 2.11405 A59 2.21789 0.00000 0.00006 -0.00003 0.00003 2.21792 A60 1.82123 -0.00001 -0.00005 -0.00005 -0.00010 1.82113 A61 2.14272 0.00000 0.00009 0.00009 0.00018 2.14289 A62 2.18620 0.00001 0.00037 0.00011 0.00048 2.18668 A63 1.82889 -0.00001 -0.00011 -0.00008 -0.00019 1.82870 A64 1.62890 -0.00001 0.00031 -0.00007 0.00024 1.62915 A65 1.83344 0.00000 0.00000 0.00002 0.00002 1.83346 A66 1.27948 0.00001 0.00000 0.00001 0.00001 1.27949 A67 1.62704 0.00000 0.00019 -0.00003 0.00016 1.62720 A68 1.83621 0.00000 -0.00002 -0.00004 -0.00005 1.83615 A69 1.29049 -0.00001 -0.00001 -0.00003 -0.00004 1.29044 A70 1.63042 0.00000 0.00018 0.00003 0.00021 1.63063 A71 1.84039 0.00000 -0.00006 0.00001 -0.00005 1.84034 A72 1.28818 -0.00001 -0.00003 -0.00005 -0.00008 1.28810 A73 1.62457 0.00000 0.00014 -0.00006 0.00008 1.62465 A74 1.83506 0.00000 -0.00003 0.00005 0.00001 1.83507 A75 1.27901 0.00000 -0.00002 -0.00001 -0.00002 1.27899 A76 2.24559 0.00000 0.00005 -0.00001 0.00004 2.24564 A77 2.24402 0.00001 -0.00014 0.00000 -0.00014 2.24388 A78 1.76750 -0.00001 0.00002 -0.00003 -0.00001 1.76749 A79 2.25795 0.00001 -0.00017 0.00007 -0.00011 2.25784 A80 2.19844 0.00000 0.00015 -0.00005 0.00010 2.19853 A81 1.78393 -0.00001 0.00001 0.00000 0.00001 1.78394 A82 2.26668 0.00001 -0.00025 0.00008 -0.00017 2.26651 A83 2.18782 -0.00001 0.00024 -0.00009 0.00015 2.18796 A84 1.78451 0.00000 0.00002 0.00003 0.00005 1.78456 A85 2.24264 -0.00001 -0.00029 -0.00006 -0.00035 2.24229 A86 2.24817 0.00001 0.00020 0.00004 0.00024 2.24841 A87 1.76583 0.00000 0.00006 0.00000 0.00005 1.76589 A88 2.38936 -0.00001 -0.00005 0.00001 -0.00004 2.38931 A89 2.38946 0.00000 -0.00001 -0.00002 -0.00003 2.38944 A90 1.56555 -0.00001 -0.00010 -0.00009 -0.00019 1.56536 A91 1.56435 0.00000 0.00001 0.00001 0.00003 1.56438 A92 2.37429 -0.00001 0.00003 -0.00008 -0.00004 2.37425 A93 1.56281 0.00000 -0.00018 0.00000 -0.00018 1.56263 D1 -1.69732 0.00001 0.00069 0.00075 0.00144 -1.69588 D2 -1.59871 0.00000 -0.00032 -0.00002 -0.00034 -1.59905 D3 0.30372 -0.00001 0.00018 0.00005 0.00024 0.30396 D4 2.73235 -0.00001 -0.00061 -0.00013 -0.00073 2.73161 D5 0.08537 -0.00002 -0.00093 -0.00077 -0.00170 0.08367 D6 2.18247 -0.00002 -0.00101 -0.00080 -0.00181 2.18067 D7 -2.00845 -0.00002 -0.00107 -0.00086 -0.00193 -2.01038 D8 -0.00874 0.00000 0.00004 -0.00003 0.00001 -0.00873 D9 2.08837 0.00000 -0.00004 -0.00006 -0.00010 2.08826 D10 -2.10256 -0.00001 -0.00010 -0.00012 -0.00022 -2.10278 D11 -2.04357 0.00001 -0.00008 0.00010 0.00002 -2.04355 D12 0.05354 0.00001 -0.00016 0.00007 -0.00008 0.05345 D13 2.14580 0.00000 -0.00022 0.00001 -0.00021 2.14559 D14 2.04660 0.00001 0.00034 0.00010 0.00044 2.04704 D15 -2.13948 0.00000 0.00026 0.00007 0.00033 -2.13915 D16 -0.04722 0.00000 0.00020 0.00001 0.00021 -0.04701 D17 -1.96489 -0.00001 -0.00117 -0.00054 -0.00171 -1.96660 D18 2.11012 -0.00001 -0.00020 -0.00035 -0.00056 2.10956 D19 1.11749 0.00000 -0.00050 -0.00006 -0.00055 1.11693 D20 -1.09069 0.00000 0.00047 0.00013 0.00060 -1.09009 D21 2.49714 0.00000 -0.00031 0.00006 -0.00025 2.49689 D22 0.28897 0.00001 0.00066 0.00024 0.00090 0.28987 D23 -0.25608 0.00000 -0.00063 -0.00021 -0.00084 -0.25692 D24 -2.46425 0.00001 0.00034 -0.00002 0.00031 -2.46394 D25 -1.67653 -0.00001 -0.00044 -0.00001 -0.00045 -1.67699 D26 2.73267 0.00000 -0.00052 0.00001 -0.00051 2.73216 D27 0.90385 -0.00001 0.00010 -0.00003 0.00008 0.90393 D28 -0.97013 0.00000 0.00003 -0.00001 0.00002 -0.97011 D29 -0.37055 -0.00001 -0.00047 -0.00017 -0.00064 -0.37119 D30 -2.24454 0.00000 -0.00054 -0.00015 -0.00070 -2.24524 D31 2.34113 -0.00001 0.00012 0.00016 0.00027 2.34140 D32 0.46714 0.00000 0.00004 0.00018 0.00022 0.46736 D33 -2.77536 0.00001 0.00102 0.00028 0.00130 -2.77406 D34 1.63290 0.00001 0.00065 0.00036 0.00101 1.63391 D35 0.96340 0.00000 0.00002 -0.00009 -0.00008 0.96332 D36 -0.91152 -0.00001 -0.00035 -0.00002 -0.00037 -0.91189 D37 2.23380 -0.00001 0.00055 0.00005 0.00060 2.23439 D38 0.35887 -0.00001 0.00018 0.00012 0.00031 0.35918 D39 -0.47360 0.00000 0.00000 -0.00023 -0.00022 -0.47382 D40 -2.34852 0.00000 -0.00036 -0.00015 -0.00051 -2.34903 D41 2.48178 0.00000 0.00061 -0.00075 -0.00014 2.48164 D42 -1.69352 0.00000 0.00062 -0.00077 -0.00015 -1.69367 D43 0.32856 0.00000 0.00053 -0.00078 -0.00025 0.32832 D44 1.62322 0.00000 -0.00047 0.00001 -0.00045 1.62276 D45 -1.60239 0.00001 0.00047 0.00011 0.00057 -1.60181 D46 0.60010 0.00000 -0.00060 -0.00006 -0.00066 0.59944 D47 -2.62551 0.00000 0.00033 0.00004 0.00037 -2.62514 D48 2.64709 0.00000 -0.00063 -0.00004 -0.00067 2.64642 D49 -0.57851 0.00000 0.00030 0.00006 0.00036 -0.57815 D50 1.53859 0.00000 -0.00025 -0.00002 -0.00027 1.53832 D51 -1.58613 0.00000 0.00031 -0.00008 0.00024 -1.58589 D52 2.58854 0.00000 -0.00024 0.00004 -0.00020 2.58834 D53 -0.53618 0.00000 0.00032 -0.00002 0.00030 -0.53587 D54 0.52627 0.00000 -0.00024 -0.00005 -0.00029 0.52598 D55 -2.59844 -0.00001 0.00032 -0.00011 0.00021 -2.59823 D56 1.58105 0.00000 -0.00017 -0.00002 -0.00018 1.58086 D57 -1.54449 0.00000 -0.00011 -0.00006 -0.00017 -1.54466 D58 0.52966 0.00000 0.00000 0.00001 0.00001 0.52967 D59 -2.59587 0.00000 0.00006 -0.00004 0.00002 -2.59586 D60 2.59394 0.00000 -0.00004 0.00006 0.00001 2.59395 D61 -0.53159 0.00000 0.00001 0.00001 0.00002 -0.53157 D62 3.03466 0.00000 0.00033 -0.00009 0.00024 3.03490 D63 -1.12094 0.00000 0.00015 -0.00001 0.00014 -1.12080 D64 0.93640 0.00000 0.00011 -0.00005 0.00007 0.93647 D65 0.98301 0.00000 0.00045 -0.00006 0.00039 0.98340 D66 3.11059 0.00000 0.00027 0.00002 0.00029 3.11088 D67 -1.11525 0.00000 0.00023 -0.00002 0.00021 -1.11504 D68 -1.11838 0.00000 0.00035 0.00000 0.00034 -1.11804 D69 1.00920 0.00000 0.00017 0.00007 0.00024 1.00944 D70 3.06654 0.00000 0.00013 0.00003 0.00017 3.06671 D71 -1.70243 0.00000 0.00044 0.00007 0.00051 -1.70192 D72 -0.43983 0.00000 0.00063 0.00004 0.00067 -0.43916 D73 1.50801 0.00000 -0.00033 0.00001 -0.00032 1.50768 D74 2.77060 0.00000 -0.00013 -0.00003 -0.00016 2.77044 D75 1.68312 0.00000 -0.00023 -0.00004 -0.00026 1.68286 D76 0.41280 0.00000 -0.00047 -0.00003 -0.00050 0.41230 D77 -1.52812 0.00000 0.00056 0.00004 0.00060 -1.52752 D78 -2.79844 0.00000 0.00031 0.00004 0.00035 -2.79808 D79 2.96679 0.00000 0.00180 -0.00034 0.00146 2.96825 D80 -0.18730 0.00000 0.00189 -0.00042 0.00147 -0.18583 D81 0.81359 0.00000 0.00193 -0.00037 0.00156 0.81515 D82 -2.34050 0.00000 0.00203 -0.00045 0.00158 -2.33892 D83 -1.18839 0.00000 0.00205 -0.00043 0.00163 -1.18676 D84 1.94071 0.00000 0.00215 -0.00051 0.00164 1.94235 D85 -1.64921 0.00000 0.00035 0.00002 0.00037 -1.64884 D86 -0.36458 0.00000 0.00043 0.00001 0.00044 -0.36414 D87 1.47876 0.00000 -0.00010 0.00006 -0.00004 1.47872 D88 2.76339 0.00000 -0.00002 0.00005 0.00003 2.76343 D89 1.62575 0.00000 -0.00014 0.00003 -0.00011 1.62564 D90 0.33026 0.00000 -0.00018 0.00006 -0.00011 0.33015 D91 -1.50245 0.00000 0.00030 -0.00002 0.00028 -1.50217 D92 -2.79794 0.00000 0.00026 0.00002 0.00028 -2.79766 D93 3.12274 0.00000 0.00033 -0.00012 0.00021 3.12295 D94 -0.00704 0.00000 0.00024 -0.00005 0.00020 -0.00685 D95 -1.62835 0.00000 0.00002 0.00000 0.00001 -1.62833 D96 -0.33441 0.00000 0.00003 -0.00005 -0.00001 -0.33443 D97 1.50044 0.00001 -0.00003 0.00003 0.00001 1.50045 D98 2.79438 0.00000 -0.00001 -0.00001 -0.00002 2.79435 D99 1.65772 0.00000 -0.00002 0.00005 0.00003 1.65775 D100 0.37475 0.00001 -0.00004 0.00007 0.00003 0.37478 D101 -1.47086 0.00000 0.00002 0.00001 0.00003 -1.47083 D102 -2.75383 0.00000 0.00000 0.00003 0.00004 -2.75379 D103 -1.84842 0.00000 0.00051 0.00008 0.00059 -1.84783 D104 0.68180 0.00000 0.00078 0.00013 0.00091 0.68271 D105 0.40187 0.00000 -0.00071 -0.00009 -0.00080 0.40106 D106 2.93208 0.00000 -0.00045 -0.00004 -0.00048 2.93160 D107 1.82400 0.00000 -0.00015 -0.00003 -0.00017 1.82383 D108 -0.72022 0.00000 -0.00086 -0.00028 -0.00114 -0.72136 D109 -0.41503 0.00000 0.00100 0.00017 0.00118 -0.41385 D110 -2.95925 0.00000 0.00029 -0.00008 0.00021 -2.95904 D111 -1.79989 0.00001 0.00018 0.00020 0.00038 -1.79951 D112 1.05165 0.00001 -0.00018 -0.00002 -0.00020 1.05145 D113 0.08265 0.00000 0.00043 0.00016 0.00059 0.08325 D114 2.93420 0.00000 0.00007 -0.00006 0.00001 2.93421 D115 1.82486 0.00000 -0.00016 0.00000 -0.00016 1.82470 D116 -0.94962 0.00000 -0.00013 -0.00004 -0.00017 -0.94979 D117 -0.10914 0.00000 -0.00030 -0.00009 -0.00040 -0.10954 D118 -2.88362 -0.00001 -0.00027 -0.00014 -0.00040 -2.88403 D119 -1.81395 0.00000 0.00005 0.00011 0.00016 -1.81379 D120 0.95502 0.00000 0.00010 0.00020 0.00030 0.95533 D121 0.11650 0.00000 0.00003 -0.00004 -0.00002 0.11648 D122 2.88548 0.00000 0.00007 0.00005 0.00012 2.88560 D123 1.80037 0.00001 0.00019 -0.00008 0.00011 1.80047 D124 -1.04833 0.00001 0.00038 0.00001 0.00040 -1.04794 D125 -0.08896 0.00000 -0.00007 0.00003 -0.00004 -0.08900 D126 -2.93766 0.00001 0.00012 0.00013 0.00024 -2.93741 D127 -0.41305 0.00001 -0.00071 -0.00007 -0.00077 -0.41383 D128 2.23356 0.00001 0.00002 0.00018 0.00020 2.23376 D129 -2.23764 0.00000 -0.00070 -0.00013 -0.00083 -2.23847 D130 0.40897 0.00001 0.00002 0.00012 0.00014 0.40911 D131 0.20500 0.00000 -0.00060 0.00006 -0.00054 0.20445 D132 1.74629 0.00000 -0.00018 -0.00004 -0.00023 1.74606 D133 0.42786 -0.00001 0.00027 -0.00008 0.00020 0.42806 D134 -2.22138 -0.00001 0.00004 -0.00011 -0.00007 -2.22145 D135 2.24225 0.00000 0.00030 -0.00001 0.00029 2.24255 D136 -0.40698 0.00000 0.00006 -0.00004 0.00002 -0.40696 D137 -0.18312 0.00000 0.00054 -0.00010 0.00045 -0.18267 D138 -1.74713 0.00000 0.00006 -0.00005 0.00002 -1.74711 D139 -0.96507 0.00000 -0.00038 -0.00002 -0.00041 -0.96548 D140 1.64453 0.00001 -0.00011 0.00007 -0.00004 1.64449 D141 0.98544 -0.00001 0.00059 0.00009 0.00068 0.98612 D142 -1.64503 -0.00001 -0.00005 -0.00016 -0.00020 -1.64523 D143 -0.59106 0.00000 0.00000 -0.00001 -0.00001 -0.59107 D144 2.24873 0.00000 0.00000 0.00001 0.00002 2.24875 D145 -2.41874 -0.00001 0.00009 -0.00005 0.00004 -2.41870 D146 0.42105 0.00000 0.00009 -0.00002 0.00007 0.42111 D147 0.17079 0.00000 -0.00055 0.00008 -0.00047 0.17033 D148 1.72376 0.00000 -0.00021 0.00000 -0.00021 1.72355 D149 0.63332 0.00000 -0.00023 -0.00012 -0.00036 0.63297 D150 -2.27825 0.00000 0.00007 0.00005 0.00013 -2.27813 D151 2.46422 0.00000 -0.00031 -0.00015 -0.00046 2.46377 D152 -0.44735 0.00000 0.00000 0.00002 0.00003 -0.44733 D153 -0.15553 0.00000 0.00041 -0.00009 0.00031 -0.15521 D154 -1.70869 0.00000 0.00020 -0.00006 0.00014 -1.70855 D155 -0.62627 0.00000 0.00002 0.00001 0.00003 -0.62624 D156 2.28394 0.00000 -0.00009 -0.00006 -0.00015 2.28378 D157 -2.46061 0.00000 0.00013 0.00001 0.00014 -2.46047 D158 0.44959 0.00000 0.00002 -0.00006 -0.00004 0.44955 D159 0.14973 0.00000 -0.00038 0.00012 -0.00026 0.14947 D160 1.70466 0.00000 -0.00017 0.00013 -0.00004 1.70462 D161 0.58215 0.00000 0.00007 0.00004 0.00010 0.58225 D162 -2.25073 0.00000 -0.00002 -0.00002 -0.00004 -2.25077 D163 2.41282 0.00001 -0.00001 0.00010 0.00009 2.41291 D164 -0.42006 0.00001 -0.00010 0.00005 -0.00005 -0.42012 D165 -0.17571 -0.00001 0.00037 -0.00011 0.00026 -0.17545 D166 -1.72337 0.00000 0.00022 -0.00004 0.00018 -1.72319 D167 -1.25130 0.00001 0.00040 0.00019 0.00060 -1.25070 D168 1.66057 0.00001 0.00013 0.00002 0.00015 1.66072 D169 1.19257 0.00001 -0.00019 0.00007 -0.00011 1.19245 D170 -1.66118 0.00000 -0.00012 0.00002 -0.00009 -1.66127 D171 -1.18991 0.00000 0.00016 -0.00014 0.00001 -1.18990 D172 1.66172 0.00000 0.00013 -0.00005 0.00007 1.66180 D173 1.23791 -0.00001 -0.00029 -0.00004 -0.00033 1.23758 D174 -1.67125 -0.00001 -0.00008 0.00005 -0.00003 -1.67129 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007213 0.001800 NO RMS Displacement 0.001403 0.001200 NO Predicted change in Energy=-1.517057D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.387729 -0.283316 -1.771832 2 16 0 -4.678601 -0.612160 -4.398601 3 52 0 -3.128429 0.128409 4.240631 4 6 0 -4.594181 1.119150 -5.179405 5 48 0 -0.886386 -0.022296 2.417982 6 6 0 -3.429176 1.209177 -6.173479 7 48 0 -4.741199 2.431207 3.572930 8 6 0 -3.427778 2.528411 -6.920295 9 48 0 -4.777396 -2.222093 3.901059 10 8 0 -2.255962 2.690982 -7.646989 11 52 0 -2.291496 -0.311182 -2.148156 12 8 0 -4.330177 3.378254 -6.927825 13 52 0 -6.541066 2.372889 -1.302738 14 52 0 -6.595171 -2.817600 -0.929156 15 1 0 -5.556274 1.270829 -5.679588 16 52 0 0.558677 2.203907 1.249033 17 1 0 -4.508120 1.868820 -4.389288 18 52 0 0.511141 -2.393775 1.520770 19 1 0 -2.463804 1.088392 -5.668867 20 48 0 -1.033580 -2.612163 -0.973833 21 1 0 -3.488605 0.402477 -6.916655 22 48 0 -0.970422 2.078722 -1.249995 23 1 0 -2.265729 3.541126 -8.144259 24 52 0 -7.586768 2.806835 3.838895 25 52 0 -3.877224 4.936628 2.423500 26 52 0 -3.947755 -4.870477 3.106545 27 52 0 -7.628485 -2.504004 4.229466 28 48 0 -4.415710 4.046847 -0.338937 29 48 0 -8.130008 1.980131 1.059143 30 48 0 -8.161462 -2.082796 1.358523 31 48 0 -4.490291 -4.374579 0.245101 32 48 0 -1.324751 4.386275 1.257777 33 48 0 -1.396293 -4.527200 1.858263 34 52 0 -1.923894 4.751176 -1.658419 35 52 0 -2.016960 -5.302072 -0.966217 36 48 0 -8.680317 0.154625 3.965972 37 52 0 -10.189621 -0.018556 1.406945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.740605 0.000000 3 Te 6.436122 8.808394 0.000000 4 C 3.769374 1.901109 9.584731 0.000000 5 Cd 6.155060 7.822700 2.893357 8.530588 0.000000 6 C 5.043606 2.833465 10.474359 1.534121 9.044088 7 Cd 6.029355 8.532954 2.889591 8.851354 4.713085 8 C 6.184973 4.217426 11.419978 2.525314 10.008407 9 Cd 6.026032 8.454940 2.891239 9.677412 4.709414 10 O 7.291906 5.227997 12.191943 3.745250 10.513860 11 Te 3.119144 3.294444 6.458351 4.066531 4.786168 12 O 6.411691 4.737275 11.693592 2.868837 10.524617 13 Te 2.933541 4.686540 6.885689 4.515613 7.180256 14 Te 2.930974 4.535885 6.886506 6.129157 7.183821 15 H 4.208839 2.440673 10.276687 1.094903 9.436666 16 Te 7.118403 8.200920 5.181901 8.309841 2.900109 17 H 3.500925 2.486848 8.911121 1.092564 7.939283 18 Te 7.077566 8.071340 5.196684 9.126735 2.895166 19 H 5.061403 3.067699 9.978047 2.186098 8.313784 20 Cd 5.001894 5.386578 6.252180 6.654879 4.270069 21 H 5.526860 2.964148 11.166462 2.180357 9.699868 22 Cd 5.036282 5.559240 6.213508 5.430715 4.227931 23 H 8.061084 6.091116 12.875418 4.480850 11.232164 24 Te 6.772375 9.381008 5.216526 9.650575 7.410674 25 Te 6.865148 8.830193 5.194384 8.537641 5.791034 26 Te 6.849389 8.659943 5.190984 10.244533 5.775029 27 Te 6.779972 9.312595 5.213466 10.529059 7.409200 28 Cd 4.663510 6.185170 6.163091 5.659805 6.051005 29 Cd 4.545075 6.958387 6.210196 7.222384 7.637160 30 Cd 4.553114 6.887494 6.207044 8.106938 7.635106 31 Cd 4.648854 5.979567 6.172182 7.721212 6.054082 32 Cd 6.891401 8.259980 5.502735 7.924682 4.579710 33 Cd 6.864379 8.077712 5.509144 9.572697 4.568091 34 Te 6.112048 6.622868 7.590762 5.720086 6.362351 35 Te 6.099099 6.392251 7.605048 8.100933 6.372365 36 Cd 6.629881 9.304181 5.558740 10.063038 7.948141 37 Te 5.764798 8.026711 7.609981 8.716842 9.358013 6 7 8 9 10 6 C 0.000000 7 Cd 9.909958 0.000000 8 C 1.515953 10.575552 0.000000 9 Cd 10.727891 4.664996 11.894977 0.000000 10 O 2.396541 11.494802 1.388405 12.800522 0.000000 11 Te 4.450734 6.800924 5.668134 6.813537 6.265095 12 O 2.466928 10.551384 1.239602 12.199534 2.300414 13 Te 5.895948 5.197601 6.424460 7.162674 7.662429 14 Te 7.330851 7.159327 8.631683 5.195182 9.710947 15 H 2.184555 9.360551 2.766109 10.227217 4.096287 16 Te 8.484465 5.791447 9.095881 7.422695 9.343374 17 H 2.186913 7.985457 2.829875 9.248672 4.044846 18 Te 9.365299 7.421516 10.535397 5.802058 10.842482 19 H 1.095977 9.612517 2.137516 10.387276 2.554303 20 Cd 6.883156 7.736606 8.216940 6.158968 8.610957 21 H 1.098456 10.757143 2.126807 11.205904 2.700010 22 Cd 5.571559 6.132178 6.196218 7.715142 6.553549 23 H 3.267349 12.027152 1.968258 13.587232 0.984945 24 Te 10.958363 2.882550 11.538409 5.760777 12.663192 25 Te 9.380975 2.888732 9.659607 7.364834 10.444432 26 Te 11.106303 7.359461 12.472026 2.886780 13.254294 27 Te 11.817071 5.755325 12.933998 2.883753 14.032179 28 Cd 6.562584 4.244872 6.826122 7.576806 7.740188 29 Cd 8.660428 4.243421 9.278093 6.080722 10.526465 30 Cd 9.484866 6.080956 10.592914 4.235067 11.779777 31 Cd 8.573358 7.579982 10.006153 4.252253 10.825870 32 Cd 8.351415 4.566655 8.646112 7.910640 9.112410 33 Cd 10.077079 7.908724 11.444285 4.573663 11.966244 34 Te 5.932740 6.378595 5.906750 9.363587 6.341737 35 Te 8.456140 9.371710 9.937702 6.387226 10.420113 36 Cd 11.467129 4.566614 12.318070 4.570098 13.511710 37 Te 10.231021 6.354379 11.025085 6.353611 12.339298 11 12 13 14 15 11 Te 0.000000 12 O 6.372864 0.000000 13 Te 5.096843 6.127022 0.000000 14 Te 5.127349 8.916436 5.204197 0.000000 15 H 5.062860 2.739097 4.619649 6.353043 0.000000 16 Te 5.098045 9.599010 7.546287 9.007640 9.288114 17 H 3.832559 2.958754 3.730113 6.187958 1.766661 18 Te 5.064878 11.319604 8.968105 7.528707 10.103861 19 H 3.792611 3.211198 6.110407 7.402014 3.097866 20 Cd 2.873308 9.066569 7.435813 5.565563 7.594506 21 H 4.967994 3.092509 6.687009 7.474609 2.561176 22 Cd 2.874642 6.724172 5.578654 7.464228 6.426820 23 H 7.127005 2.401704 8.151668 10.546808 4.696439 24 Te 8.579436 11.262956 5.264807 7.439882 9.853108 25 Te 7.138213 9.491100 5.249158 8.874434 9.050818 26 Te 7.151380 12.995245 8.867547 5.244997 10.839700 27 Te 8.600347 13.037060 7.454652 5.270433 10.804294 28 Cd 5.174745 6.623276 2.871965 7.226274 6.126150 29 Cd 7.044509 8.954615 2.873583 5.415466 7.248290 30 Cd 7.063421 10.637922 5.437014 2.868219 8.220025 31 Cd 5.203227 10.563282 7.220097 2.869422 8.252811 32 Cd 5.882269 8.777971 6.149788 9.189984 8.702805 33 Cd 5.884521 12.177817 9.169070 6.141724 10.379874 34 Te 5.099259 5.953297 5.205865 8.924069 6.440248 35 Te 5.136276 10.781457 8.915481 5.209030 8.828683 36 Cd 8.855313 12.165127 6.103802 6.094607 10.200117 37 Te 8.666300 10.739637 5.135499 5.119775 8.564425 16 17 18 19 20 16 Te 0.000000 17 H 7.587845 0.000000 18 Te 4.605951 8.848248 0.000000 19 H 7.631324 2.534880 8.524474 0.000000 20 Cd 5.538136 6.619439 2.942261 6.146787 0.000000 21 H 9.290001 3.094698 9.747160 1.754330 7.101573 22 Cd 2.932398 4.734398 5.465839 4.768371 4.699431 23 H 9.899463 4.682385 11.676765 3.490373 9.528703 24 Te 8.568499 8.835211 9.899302 10.935966 9.770986 25 Te 5.340820 7.498237 8.591128 9.071553 8.752852 26 Te 8.590995 10.095526 5.341394 10.710652 5.499261 27 Te 9.903385 10.155845 8.579202 11.728436 8.401118 28 Cd 5.537383 4.599749 8.319494 6.400824 7.495620 29 Cd 8.693641 6.543383 9.696062 8.841221 8.693759 30 Cd 9.717440 7.873977 8.679693 9.586655 7.518431 31 Cd 8.353229 7.775468 5.528584 8.302151 4.067033 32 Cd 2.882726 6.954190 7.029136 7.755763 7.351395 33 Cd 7.035686 9.467018 2.881616 9.451568 3.437978 34 Te 4.594020 4.737494 8.190664 5.458130 7.448495 35 Te 8.238991 8.327364 4.586348 7.946862 2.864036 36 Cd 9.845829 9.495055 9.846638 11.504220 9.514693 37 Te 10.976803 8.332945 10.961795 10.534738 9.809587 21 22 23 24 25 21 H 0.000000 22 Cd 6.423556 0.000000 23 H 3.585186 7.165704 0.000000 24 Te 11.758305 8.378722 13.131969 0.000000 25 Te 10.389804 5.487412 10.780625 4.505560 0.000000 26 Te 11.334875 8.725555 14.147963 8.527595 9.831116 27 Te 12.240189 9.765022 14.778762 5.325345 8.526222 28 Cd 7.576763 4.071063 8.111796 5.389574 2.951734 29 Cd 9.361889 7.523397 11.024023 2.950521 5.356166 30 Cd 9.822970 8.708252 12.517629 5.512805 8.292236 31 Cd 8.666856 7.501325 11.746848 8.606755 9.582267 32 Cd 9.347419 3.426262 9.486727 6.954829 2.859531 33 Cd 10.280013 7.313059 12.880383 9.799641 9.799926 34 Te 7.000610 2.866694 6.606602 8.128288 4.529012 35 Te 8.373490 7.460019 11.392468 10.948344 10.944484 36 Cd 12.060136 9.505311 14.116410 2.871623 6.951006 37 Te 10.694073 9.820974 12.910651 4.546654 8.089103 26 27 28 29 30 26 Te 0.000000 27 Te 4.517624 0.000000 28 Cd 9.571259 8.608476 0.000000 29 Cd 8.283353 5.514520 4.474589 0.000000 30 Cd 5.346220 2.950219 7.381365 4.074064 0.000000 31 Cd 2.954339 5.405782 8.441983 7.368347 4.468722 32 Cd 9.797222 9.800201 3.495530 7.220838 9.412739 33 Cd 2.861119 6.968224 9.351944 9.398237 7.210573 34 Te 10.925983 10.947474 2.906245 7.319814 9.732028 35 Te 4.527872 8.143311 9.672113 9.721210 7.315945 36 Cd 6.956107 2.871252 7.201979 3.476344 3.474774 37 Te 8.086450 4.550109 7.274177 2.890972 2.894282 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.370097 0.000000 33 Cd 3.492622 8.933966 0.000000 34 Te 9.668981 2.999387 9.936483 0.000000 35 Te 2.906011 9.964406 2.993884 10.077480 0.000000 36 Cd 7.205199 8.907611 8.911730 9.920248 9.924836 37 Te 7.266856 9.900036 9.892128 10.023425 10.016978 36 37 36 Cd 0.000000 37 Te 2.976005 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.225834 -0.160352 2.908296 2 16 0 1.633083 0.938399 4.987553 3 52 0 -0.709869 0.043123 -3.456193 4 6 0 3.115002 -0.202497 5.328856 5 48 0 1.441414 1.855493 -2.778838 6 6 0 4.358916 0.618708 5.691939 7 48 0 -0.012363 -2.623784 -2.589693 8 6 0 5.514483 -0.267383 6.113389 9 48 0 -3.093011 0.833083 -2.022365 10 8 0 6.690452 0.462389 6.223835 11 52 0 2.366903 1.879766 1.916935 12 8 0 5.468979 -1.482616 6.353702 13 52 0 0.939683 -2.977375 2.507722 14 52 0 -2.508773 0.868709 3.139739 15 1 0 2.810981 -0.850932 6.157057 16 52 0 4.279782 1.260364 -2.767858 17 1 0 3.291744 -0.836960 4.457126 18 52 0 1.251484 4.676445 -2.155829 19 1 0 4.682436 1.245111 4.852820 20 48 0 1.219052 4.243318 0.754196 21 1 0 4.142944 1.306156 6.521021 22 48 0 4.317697 0.767109 0.122509 23 1 0 7.435307 -0.112949 6.514169 24 52 0 -1.725811 -4.752079 -1.671245 25 52 0 2.618193 -3.801845 -2.397022 26 52 0 -3.867003 3.488649 -1.196288 27 52 0 -5.249112 -0.809441 -1.037798 28 48 0 2.931059 -3.047381 0.439460 29 48 0 -1.368896 -4.045836 1.171185 30 48 0 -4.064272 -1.029415 1.655073 31 48 0 -2.645743 3.204515 1.478766 32 48 0 4.429831 -1.589686 -2.361886 33 48 0 -1.460270 5.034876 -1.249391 34 52 0 5.556766 -1.801977 0.409625 35 52 0 -1.101047 5.659557 1.656477 36 48 0 -4.145824 -3.452429 -0.834185 37 52 0 -4.098792 -3.887598 2.109456 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109317 0.0105783 0.0082172 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3383.0762688126 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13228 LenP2D= 32988. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44882068 A.U. after 11 cycles Convg = 0.4810D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13228 LenP2D= 32988. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000019972 -0.000070090 0.000013590 2 16 -0.000004757 0.000047769 -0.000013286 3 52 0.000003438 -0.000004896 0.000003305 4 6 0.000000308 -0.000034605 0.000004311 5 48 0.000005678 0.000008965 -0.000017102 6 6 0.000005722 0.000008557 -0.000011202 7 48 -0.000006487 -0.000007051 -0.000011088 8 6 -0.000020014 0.000000661 -0.000002946 9 48 -0.000004878 0.000011405 -0.000007795 10 8 0.000007345 -0.000005885 0.000006179 11 52 -0.000041219 0.000011515 0.000002854 12 8 0.000013124 -0.000005049 0.000004150 13 52 0.000014902 0.000008166 -0.000008177 14 52 0.000001653 0.000024674 0.000002499 15 1 -0.000004911 0.000004741 0.000000167 16 52 -0.000001367 0.000004477 0.000011291 17 1 -0.000001226 0.000008021 0.000000822 18 52 -0.000007357 -0.000015893 -0.000003440 19 1 0.000003165 0.000001363 0.000003977 20 48 0.000005497 0.000015682 0.000010688 21 1 0.000002238 -0.000000923 -0.000003662 22 48 -0.000007049 -0.000012387 -0.000001158 23 1 -0.000001546 0.000002121 -0.000003395 24 52 -0.000005451 -0.000004934 0.000003672 25 52 0.000016945 0.000009685 0.000011906 26 52 0.000003263 -0.000004406 0.000012975 27 52 0.000000855 0.000000250 0.000002250 28 48 -0.000011122 -0.000010574 -0.000012558 29 48 0.000021126 0.000010954 0.000001413 30 48 0.000001690 0.000001946 0.000012459 31 48 0.000011507 -0.000002335 -0.000019530 32 48 -0.000007871 0.000001403 -0.000003328 33 48 -0.000005641 -0.000000203 -0.000000160 34 52 0.000006544 0.000003375 0.000010055 35 52 -0.000009384 -0.000002513 0.000008320 36 48 -0.000010262 0.000002508 -0.000006371 37 52 0.000005570 -0.000006497 -0.000001684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070090 RMS 0.000012806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000040126 RMS 0.000006115 Search for a local minimum. Step number 54 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= -6.03D-07 DEPred=-1.52D-07 R= 3.98D+00 Trust test= 3.98D+00 RLast= 7.90D-03 DXMaxT set to 2.88D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00076 0.00110 0.00198 0.00249 0.00373 Eigenvalues --- 0.00437 0.00639 0.00811 0.00884 0.00936 Eigenvalues --- 0.01102 0.01248 0.01411 0.01460 0.01744 Eigenvalues --- 0.01802 0.01930 0.02035 0.02325 0.02451 Eigenvalues --- 0.02574 0.02974 0.03286 0.03596 0.03865 Eigenvalues --- 0.03956 0.04228 0.04630 0.04819 0.05041 Eigenvalues --- 0.05066 0.05098 0.05252 0.05487 0.05755 Eigenvalues --- 0.05940 0.06090 0.06200 0.06328 0.06426 Eigenvalues --- 0.06494 0.06591 0.06693 0.06804 0.06944 Eigenvalues --- 0.06961 0.07192 0.07259 0.07298 0.07439 Eigenvalues --- 0.07482 0.07520 0.07615 0.07640 0.07741 Eigenvalues --- 0.07855 0.07895 0.08032 0.08147 0.08309 Eigenvalues --- 0.08420 0.08446 0.08608 0.08793 0.08950 Eigenvalues --- 0.09155 0.09350 0.09517 0.09749 0.09966 Eigenvalues --- 0.10174 0.10346 0.11032 0.11602 0.11810 Eigenvalues --- 0.11922 0.12121 0.12934 0.13174 0.13352 Eigenvalues --- 0.14045 0.14505 0.15093 0.15414 0.15779 Eigenvalues --- 0.16715 0.17011 0.17811 0.18977 0.20058 Eigenvalues --- 0.21153 0.22521 0.22661 0.24314 0.25692 Eigenvalues --- 0.26290 0.29027 0.30080 0.36297 0.37202 Eigenvalues --- 0.37275 0.37390 0.47519 0.54543 0.82882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-4.29769597D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.92481 -2.20648 0.03994 0.45209 -0.21036 Iteration 1 RMS(Cart)= 0.00139901 RMS(Int)= 0.00000234 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.17899 0.00001 0.00045 0.00011 0.00056 5.17955 R2 12.16251 0.00000 -0.00125 -0.00028 -0.00153 12.16098 R3 5.89433 -0.00003 -0.00169 -0.00020 -0.00189 5.89243 R4 5.54359 0.00000 0.00040 0.00013 0.00053 5.54412 R5 5.53874 -0.00002 -0.00048 -0.00018 -0.00066 5.53808 R6 3.59257 -0.00002 0.00000 -0.00008 -0.00008 3.59249 R7 5.46765 0.00000 -0.00013 0.00009 -0.00004 5.46761 R8 5.46053 0.00000 -0.00012 0.00003 -0.00009 5.46045 R9 5.46365 -0.00001 -0.00027 0.00005 -0.00022 5.46343 R10 2.89907 0.00001 -0.00009 0.00013 0.00004 2.89910 R11 2.06907 0.00001 0.00001 0.00002 0.00003 2.06910 R12 2.06465 0.00001 0.00001 0.00001 0.00001 2.06466 R13 5.48041 -0.00001 -0.00034 -0.00015 -0.00050 5.47991 R14 5.47107 0.00000 0.00000 -0.00003 -0.00003 5.47104 R15 2.86474 -0.00001 0.00001 -0.00005 -0.00004 2.86470 R16 2.07110 0.00000 0.00003 0.00000 0.00003 2.07113 R17 2.07578 0.00000 -0.00004 0.00002 -0.00002 2.07576 R18 5.44723 0.00000 -0.00005 0.00004 -0.00001 5.44722 R19 5.45891 0.00001 0.00026 -0.00004 0.00021 5.45913 R20 2.62370 0.00000 0.00013 -0.00005 0.00008 2.62379 R21 2.34251 -0.00001 -0.00004 0.00000 -0.00004 2.34247 R22 5.45522 0.00000 0.00026 -0.00005 0.00021 5.45543 R23 5.44950 0.00000 0.00003 -0.00004 0.00000 5.44950 R24 1.86128 0.00000 -0.00001 0.00001 0.00000 1.86128 R25 5.42977 0.00000 0.00030 0.00003 0.00033 5.43010 R26 5.43229 0.00000 0.00009 -0.00003 0.00007 5.43235 R27 5.42723 -0.00001 -0.00037 0.00001 -0.00036 5.42687 R28 5.43028 -0.00001 -0.00020 -0.00005 -0.00025 5.43003 R29 5.42015 0.00000 0.00006 0.00003 0.00009 5.42024 R30 5.42242 0.00000 -0.00011 0.00006 -0.00006 5.42237 R31 5.54143 0.00000 0.00023 0.00001 0.00024 5.54167 R32 5.44756 0.00000 0.00004 -0.00003 0.00001 5.44757 R33 5.56007 -0.00001 -0.00043 -0.00005 -0.00047 5.55959 R34 5.44546 0.00000 -0.00010 0.00002 -0.00008 5.44539 R35 5.41224 0.00001 0.00015 0.00008 0.00023 5.41248 R36 5.41727 0.00000 0.00006 -0.00003 0.00004 5.41730 R37 5.57568 -0.00001 -0.00019 -0.00007 -0.00026 5.57542 R38 5.42658 0.00000 0.00002 0.00000 0.00001 5.42659 R39 5.57797 0.00001 0.00061 -0.00005 0.00056 5.57853 R40 5.40373 -0.00001 -0.00022 -0.00002 -0.00024 5.40349 R41 5.58289 0.00001 0.00058 -0.00006 0.00052 5.58341 R42 5.40673 -0.00001 -0.00021 -0.00001 -0.00023 5.40650 R43 5.57511 -0.00001 -0.00007 -0.00012 -0.00019 5.57492 R44 5.42588 0.00000 0.00005 0.00005 0.00010 5.42598 R45 5.49201 0.00000 -0.00003 -0.00003 -0.00006 5.49194 R46 5.46315 0.00001 0.00012 0.00007 0.00019 5.46334 R47 5.46940 -0.00001 -0.00028 0.00002 -0.00026 5.46913 R48 5.49156 -0.00001 -0.00057 0.00002 -0.00056 5.49101 A1 2.51874 0.00001 0.00124 -0.00001 0.00123 2.51997 A2 1.18795 0.00001 0.00033 0.00004 0.00036 1.18831 A3 1.94297 -0.00001 -0.00138 -0.00040 -0.00179 1.94118 A4 1.85293 0.00001 0.00083 0.00022 0.00105 1.85398 A5 1.33340 0.00000 0.00081 -0.00008 0.00074 1.33414 A6 1.50145 0.00000 -0.00007 0.00003 -0.00004 1.50141 A7 1.50209 0.00000 0.00002 0.00016 0.00018 1.50227 A8 2.00165 -0.00001 0.00005 -0.00018 -0.00013 2.00152 A9 2.02183 0.00001 0.00062 0.00011 0.00073 2.02256 A10 2.18337 0.00001 -0.00039 0.00013 -0.00027 2.18310 A11 1.87116 0.00004 0.00026 -0.00002 0.00025 1.87141 A12 1.24528 0.00000 -0.00009 0.00002 -0.00007 1.24522 A13 1.20167 0.00000 0.00021 -0.00002 0.00019 1.20186 A14 1.20046 0.00000 -0.00001 -0.00008 -0.00009 1.20037 A15 1.90545 0.00000 0.00000 -0.00001 -0.00001 1.90544 A16 1.90246 0.00000 0.00013 0.00003 0.00016 1.90262 A17 1.87803 0.00000 -0.00002 -0.00009 -0.00011 1.87792 A18 1.93189 0.00000 -0.00007 0.00008 0.00001 1.93189 A19 1.84914 0.00000 -0.00016 0.00003 -0.00013 1.84901 A20 1.90853 0.00000 0.00016 -0.00008 0.00008 1.90862 A21 1.94243 0.00000 0.00012 -0.00004 0.00008 1.94251 A22 1.94821 0.00000 0.00005 0.00002 0.00007 1.94828 A23 1.88024 0.00000 -0.00011 -0.00001 -0.00012 1.88012 A24 2.21435 0.00000 0.00008 -0.00005 0.00003 2.21438 A25 2.22930 -0.00001 -0.00014 -0.00009 -0.00023 2.22907 A26 1.83728 0.00001 0.00010 0.00013 0.00023 1.83751 A27 1.95087 0.00000 0.00007 0.00000 0.00007 1.95093 A28 1.94345 0.00000 -0.00015 0.00008 -0.00006 1.94339 A29 1.93287 0.00000 0.00008 0.00005 0.00013 1.93300 A30 1.89855 0.00000 -0.00006 -0.00008 -0.00013 1.89841 A31 1.88162 0.00000 0.00012 -0.00008 0.00004 1.88166 A32 1.85274 0.00000 -0.00007 0.00002 -0.00005 1.85269 A33 2.25686 0.00000 0.00008 0.00003 0.00010 2.25697 A34 2.23470 0.00000 0.00003 -0.00001 0.00002 2.23472 A35 1.79153 0.00000 -0.00010 -0.00002 -0.00012 1.79141 A36 1.93963 -0.00001 -0.00012 0.00002 -0.00009 1.93953 A37 2.21297 0.00001 0.00013 -0.00005 0.00008 2.21304 A38 2.13053 0.00000 -0.00001 0.00003 0.00002 2.13054 A39 2.23223 0.00000 -0.00004 -0.00001 -0.00005 2.23218 A40 2.25231 0.00000 0.00002 0.00002 0.00004 2.25235 A41 1.79856 0.00000 0.00002 -0.00001 0.00002 1.79857 A42 1.93579 0.00000 0.00000 -0.00001 -0.00001 1.93578 A43 1.97406 0.00000 -0.00071 0.00005 -0.00067 1.97339 A44 1.99442 0.00001 -0.00069 0.00016 -0.00054 1.99387 A45 1.91440 -0.00001 -0.00021 -0.00006 -0.00029 1.91412 A46 1.86552 0.00001 0.00038 0.00006 0.00044 1.86595 A47 1.79781 0.00000 0.00014 -0.00007 0.00007 1.79788 A48 1.78548 -0.00001 -0.00008 -0.00007 -0.00015 1.78532 A49 1.80572 0.00000 0.00023 -0.00011 0.00013 1.80584 A50 1.85942 0.00000 -0.00009 -0.00015 -0.00024 1.85918 A51 1.78564 0.00000 0.00026 -0.00008 0.00018 1.78582 A52 1.62172 -0.00001 0.00009 -0.00012 -0.00003 1.62169 A53 1.82798 0.00000 0.00016 0.00002 0.00017 1.82816 A54 1.26003 0.00000 0.00005 0.00004 0.00010 1.26013 A55 1.64097 -0.00001 0.00023 -0.00010 0.00013 1.64110 A56 1.82412 0.00000 0.00021 0.00003 0.00023 1.82435 A57 1.26277 0.00000 0.00018 0.00004 0.00023 1.26301 A58 2.11405 0.00001 0.00044 0.00004 0.00049 2.11454 A59 2.21792 0.00000 0.00011 -0.00010 0.00001 2.21793 A60 1.82113 -0.00001 -0.00021 0.00001 -0.00020 1.82092 A61 2.14289 0.00001 0.00037 0.00005 0.00042 2.14332 A62 2.18668 0.00001 0.00052 0.00001 0.00053 2.18720 A63 1.82870 -0.00001 -0.00028 -0.00005 -0.00033 1.82837 A64 1.62915 -0.00001 -0.00004 -0.00011 -0.00015 1.62899 A65 1.83346 0.00000 0.00005 0.00003 0.00008 1.83354 A66 1.27949 0.00001 -0.00001 0.00003 0.00003 1.27952 A67 1.62720 0.00000 -0.00011 -0.00003 -0.00014 1.62706 A68 1.83615 0.00000 -0.00004 -0.00002 -0.00006 1.83609 A69 1.29044 0.00000 -0.00013 0.00005 -0.00008 1.29037 A70 1.63063 0.00000 0.00000 0.00003 0.00003 1.63067 A71 1.84034 0.00000 -0.00004 -0.00001 -0.00005 1.84029 A72 1.28810 0.00000 -0.00021 0.00007 -0.00014 1.28796 A73 1.62465 -0.00001 -0.00013 -0.00007 -0.00020 1.62446 A74 1.83507 0.00000 0.00003 0.00005 0.00008 1.83516 A75 1.27899 0.00000 -0.00011 0.00004 -0.00008 1.27891 A76 2.24564 0.00000 0.00013 -0.00002 0.00011 2.24575 A77 2.24388 0.00000 -0.00024 0.00004 -0.00020 2.24368 A78 1.76749 -0.00001 -0.00006 -0.00001 -0.00007 1.76742 A79 2.25784 0.00002 0.00000 0.00013 0.00012 2.25796 A80 2.19853 -0.00001 0.00006 -0.00014 -0.00007 2.19846 A81 1.78394 -0.00001 -0.00002 -0.00001 -0.00003 1.78392 A82 2.26651 0.00001 -0.00009 0.00014 0.00005 2.26656 A83 2.18796 -0.00001 0.00001 -0.00014 -0.00014 2.18783 A84 1.78456 0.00000 0.00011 0.00001 0.00013 1.78469 A85 2.24229 0.00000 -0.00028 -0.00003 -0.00031 2.24197 A86 2.24841 0.00000 0.00005 0.00003 0.00008 2.24849 A87 1.76589 0.00000 0.00011 0.00002 0.00013 1.76602 A88 2.38931 0.00000 -0.00008 0.00003 -0.00005 2.38926 A89 2.38944 0.00000 -0.00006 0.00002 -0.00003 2.38940 A90 1.56536 -0.00001 -0.00025 -0.00006 -0.00032 1.56504 A91 1.56438 0.00000 -0.00002 0.00000 -0.00001 1.56437 A92 2.37425 -0.00001 -0.00012 -0.00011 -0.00023 2.37401 A93 1.56263 0.00001 -0.00019 0.00010 -0.00009 1.56254 D1 -1.69588 0.00001 0.00146 0.00063 0.00209 -1.69380 D2 -1.59905 0.00000 -0.00028 0.00006 -0.00022 -1.59927 D3 0.30396 -0.00001 0.00027 -0.00002 0.00026 0.30421 D4 2.73161 -0.00001 -0.00074 0.00000 -0.00074 2.73088 D5 0.08367 -0.00001 -0.00171 -0.00059 -0.00230 0.08137 D6 2.18067 -0.00001 -0.00178 -0.00061 -0.00239 2.17828 D7 -2.01038 -0.00002 -0.00194 -0.00066 -0.00259 -2.01297 D8 -0.00873 0.00000 -0.00005 -0.00005 -0.00010 -0.00883 D9 2.08826 0.00000 -0.00012 -0.00006 -0.00018 2.08808 D10 -2.10278 -0.00001 -0.00027 -0.00012 -0.00039 -2.10317 D11 -2.04355 0.00001 0.00004 0.00013 0.00017 -2.04337 D12 0.05345 0.00001 -0.00003 0.00012 0.00009 0.05354 D13 2.14559 0.00000 -0.00019 0.00007 -0.00012 2.14547 D14 2.04704 0.00000 0.00043 0.00003 0.00046 2.04750 D15 -2.13915 0.00000 0.00036 0.00001 0.00038 -2.13877 D16 -0.04701 0.00000 0.00020 -0.00004 0.00017 -0.04684 D17 -1.96660 -0.00001 -0.00187 -0.00025 -0.00212 -1.96872 D18 2.10956 0.00000 -0.00032 -0.00034 -0.00066 2.10890 D19 1.11693 0.00000 -0.00072 0.00009 -0.00063 1.11630 D20 -1.09009 0.00000 0.00083 0.00000 0.00082 -1.08927 D21 2.49689 0.00000 -0.00040 0.00014 -0.00025 2.49664 D22 0.28987 0.00001 0.00115 0.00005 0.00120 0.29107 D23 -0.25692 0.00000 -0.00098 -0.00002 -0.00099 -0.25791 D24 -2.46394 0.00001 0.00058 -0.00011 0.00046 -2.46348 D25 -1.67699 -0.00001 -0.00065 0.00010 -0.00055 -1.67754 D26 2.73216 0.00000 -0.00074 0.00019 -0.00056 2.73160 D27 0.90393 -0.00001 0.00009 -0.00009 0.00000 0.90393 D28 -0.97011 0.00000 0.00000 -0.00001 -0.00001 -0.97012 D29 -0.37119 -0.00001 -0.00078 -0.00006 -0.00084 -0.37204 D30 -2.24524 0.00000 -0.00087 0.00003 -0.00085 -2.24608 D31 2.34140 -0.00001 0.00013 0.00010 0.00024 2.34164 D32 0.46736 0.00000 0.00004 0.00019 0.00023 0.46759 D33 -2.77406 0.00001 0.00154 0.00001 0.00155 -2.77251 D34 1.63391 0.00001 0.00120 0.00019 0.00138 1.63530 D35 0.96332 0.00000 -0.00007 -0.00011 -0.00018 0.96314 D36 -0.91189 0.00000 -0.00041 0.00007 -0.00035 -0.91223 D37 2.23439 -0.00001 0.00073 -0.00014 0.00059 2.23499 D38 0.35918 -0.00001 0.00038 0.00004 0.00043 0.35961 D39 -0.47382 0.00000 -0.00007 -0.00024 -0.00031 -0.47413 D40 -2.34903 0.00000 -0.00041 -0.00006 -0.00047 -2.34950 D41 2.48164 0.00000 -0.00055 -0.00008 -0.00064 2.48100 D42 -1.69367 0.00000 -0.00055 -0.00007 -0.00061 -1.69429 D43 0.32832 0.00000 -0.00068 -0.00010 -0.00078 0.32754 D44 1.62276 0.00000 -0.00027 0.00013 -0.00013 1.62263 D45 -1.60181 0.00000 0.00050 -0.00003 0.00047 -1.60134 D46 0.59944 0.00000 -0.00047 0.00013 -0.00033 0.59910 D47 -2.62514 0.00000 0.00030 -0.00003 0.00027 -2.62486 D48 2.64642 0.00000 -0.00041 0.00004 -0.00038 2.64605 D49 -0.57815 0.00000 0.00036 -0.00013 0.00023 -0.57792 D50 1.53832 0.00000 -0.00009 0.00006 -0.00003 1.53829 D51 -1.58589 0.00000 -0.00007 -0.00012 -0.00019 -1.58608 D52 2.58834 0.00000 -0.00007 0.00008 0.00001 2.58835 D53 -0.53587 0.00000 -0.00005 -0.00010 -0.00015 -0.53602 D54 0.52598 0.00000 -0.00022 0.00010 -0.00011 0.52587 D55 -2.59823 -0.00001 -0.00020 -0.00007 -0.00028 -2.59851 D56 1.58086 0.00000 0.00001 0.00001 0.00002 1.58088 D57 -1.54466 0.00000 -0.00031 -0.00007 -0.00038 -1.54504 D58 0.52967 0.00000 0.00021 0.00005 0.00026 0.52993 D59 -2.59586 0.00000 -0.00010 -0.00003 -0.00014 -2.59599 D60 2.59395 0.00000 0.00028 0.00000 0.00028 2.59423 D61 -0.53157 0.00000 -0.00004 -0.00008 -0.00012 -0.53169 D62 3.03490 0.00000 0.00032 -0.00008 0.00025 3.03515 D63 -1.12080 0.00000 0.00019 -0.00012 0.00007 -1.12073 D64 0.93647 0.00000 0.00007 -0.00001 0.00006 0.93652 D65 0.98340 0.00000 0.00049 -0.00014 0.00035 0.98375 D66 3.11088 0.00000 0.00036 -0.00018 0.00018 3.11106 D67 -1.11504 0.00000 0.00024 -0.00007 0.00016 -1.11488 D68 -1.11804 0.00000 0.00051 -0.00011 0.00040 -1.11764 D69 1.00944 0.00000 0.00038 -0.00015 0.00023 1.00967 D70 3.06671 0.00000 0.00026 -0.00004 0.00021 3.06692 D71 -1.70192 0.00000 0.00045 -0.00006 0.00038 -1.70153 D72 -0.43916 0.00000 0.00052 -0.00005 0.00047 -0.43869 D73 1.50768 0.00000 -0.00017 0.00008 -0.00010 1.50759 D74 2.77044 0.00000 -0.00010 0.00009 -0.00001 2.77043 D75 1.68286 0.00000 -0.00027 0.00010 -0.00018 1.68268 D76 0.41230 0.00000 -0.00052 0.00007 -0.00044 0.41185 D77 -1.52752 0.00000 0.00037 -0.00005 0.00032 -1.52720 D78 -2.79808 0.00000 0.00012 -0.00007 0.00006 -2.79803 D79 2.96825 0.00000 0.00205 -0.00052 0.00153 2.96977 D80 -0.18583 0.00000 0.00206 -0.00040 0.00166 -0.18417 D81 0.81515 0.00000 0.00223 -0.00057 0.00166 0.81681 D82 -2.33892 0.00000 0.00224 -0.00045 0.00179 -2.33714 D83 -1.18676 0.00000 0.00227 -0.00051 0.00176 -1.18500 D84 1.94235 0.00000 0.00228 -0.00039 0.00189 1.94424 D85 -1.64884 -0.00001 0.00025 -0.00014 0.00011 -1.64873 D86 -0.36414 0.00000 0.00023 -0.00014 0.00010 -0.36404 D87 1.47872 0.00000 0.00024 0.00000 0.00024 1.47896 D88 2.76343 0.00000 0.00022 0.00001 0.00023 2.76365 D89 1.62564 0.00000 0.00017 0.00002 0.00019 1.62583 D90 0.33015 0.00000 0.00033 -0.00002 0.00031 0.33045 D91 -1.50217 0.00000 0.00018 -0.00012 0.00006 -1.50211 D92 -2.79766 0.00000 0.00034 -0.00016 0.00018 -2.79749 D93 3.12295 0.00000 0.00019 -0.00001 0.00017 3.12312 D94 -0.00685 0.00000 0.00017 -0.00012 0.00005 -0.00680 D95 -1.62833 0.00000 -0.00014 0.00000 -0.00013 -1.62847 D96 -0.33443 0.00000 -0.00036 0.00009 -0.00027 -0.33470 D97 1.50045 0.00001 0.00012 0.00007 0.00018 1.50063 D98 2.79435 0.00000 -0.00010 0.00015 0.00005 2.79440 D99 1.65775 0.00000 0.00005 0.00012 0.00018 1.65792 D100 0.37478 0.00001 0.00021 0.00010 0.00031 0.37510 D101 -1.47083 0.00000 -0.00020 0.00006 -0.00014 -1.47097 D102 -2.75379 0.00000 -0.00005 0.00004 -0.00001 -2.75380 D103 -1.84783 0.00000 0.00054 -0.00001 0.00052 -1.84730 D104 0.68271 0.00000 0.00121 -0.00010 0.00110 0.68381 D105 0.40106 0.00000 -0.00117 0.00018 -0.00099 0.40008 D106 2.93160 0.00000 -0.00051 0.00009 -0.00041 2.93119 D107 1.82383 0.00000 -0.00025 -0.00001 -0.00026 1.82357 D108 -0.72136 0.00000 -0.00150 -0.00001 -0.00151 -0.72287 D109 -0.41385 0.00000 0.00149 -0.00015 0.00134 -0.41251 D110 -2.95904 0.00000 0.00024 -0.00014 0.00010 -2.95894 D111 -1.79951 0.00000 0.00055 0.00007 0.00062 -1.79889 D112 1.05145 0.00000 -0.00035 0.00010 -0.00025 1.05121 D113 0.08325 0.00000 0.00079 -0.00001 0.00078 0.08403 D114 2.93421 0.00000 -0.00011 0.00002 -0.00009 2.93412 D115 1.82470 0.00000 0.00000 -0.00004 -0.00003 1.82467 D116 -0.94979 0.00000 -0.00015 0.00004 -0.00012 -0.94990 D117 -0.10954 0.00000 -0.00042 -0.00006 -0.00047 -0.11001 D118 -2.88403 0.00000 -0.00057 0.00002 -0.00055 -2.88458 D119 -1.81379 0.00000 0.00012 0.00010 0.00022 -1.81357 D120 0.95533 0.00000 0.00025 0.00015 0.00040 0.95572 D121 0.11648 0.00000 0.00019 -0.00012 0.00007 0.11655 D122 2.88560 0.00000 0.00032 -0.00007 0.00024 2.88584 D123 1.80047 0.00001 -0.00004 -0.00002 -0.00006 1.80041 D124 -1.04794 0.00001 0.00059 -0.00013 0.00047 -1.04747 D125 -0.08900 0.00000 -0.00037 0.00018 -0.00019 -0.08919 D126 -2.93741 0.00000 0.00026 0.00007 0.00034 -2.93707 D127 -0.41383 0.00001 -0.00088 0.00012 -0.00076 -0.41458 D128 2.23376 0.00001 0.00035 0.00013 0.00048 2.23424 D129 -2.23847 0.00000 -0.00101 0.00006 -0.00095 -2.23942 D130 0.40911 0.00000 0.00022 0.00007 0.00029 0.40940 D131 0.20445 0.00001 -0.00018 -0.00010 -0.00028 0.20417 D132 1.74606 0.00000 -0.00012 -0.00023 -0.00035 1.74571 D133 0.42806 -0.00001 0.00037 -0.00021 0.00017 0.42823 D134 -2.22145 -0.00001 -0.00021 -0.00010 -0.00030 -2.22175 D135 2.24255 0.00000 0.00052 -0.00015 0.00037 2.24292 D136 -0.40696 0.00000 -0.00006 -0.00004 -0.00010 -0.40706 D137 -0.18267 0.00000 0.00022 0.00008 0.00030 -0.18238 D138 -1.74711 0.00000 -0.00001 0.00018 0.00017 -1.74694 D139 -0.96548 0.00000 -0.00069 0.00010 -0.00060 -0.96607 D140 1.64449 0.00001 0.00005 0.00004 0.00009 1.64458 D141 0.98612 -0.00001 0.00088 -0.00010 0.00078 0.98690 D142 -1.64523 -0.00001 -0.00033 -0.00012 -0.00045 -1.64568 D143 -0.59107 0.00000 -0.00001 0.00006 0.00005 -0.59102 D144 2.24875 0.00000 0.00013 -0.00003 0.00010 2.24885 D145 -2.41870 -0.00001 -0.00008 -0.00001 -0.00008 -2.41879 D146 0.42111 -0.00001 0.00006 -0.00009 -0.00003 0.42108 D147 0.17033 0.00001 -0.00004 0.00012 0.00008 0.17041 D148 1.72355 0.00000 -0.00010 0.00000 -0.00010 1.72345 D149 0.63297 0.00000 -0.00067 0.00005 -0.00062 0.63235 D150 -2.27813 0.00000 0.00007 0.00002 0.00010 -2.27803 D151 2.46377 0.00000 -0.00068 0.00004 -0.00064 2.46312 D152 -0.44733 0.00000 0.00007 0.00001 0.00007 -0.44725 D153 -0.15521 -0.00001 -0.00018 0.00014 -0.00004 -0.15525 D154 -1.70855 0.00000 -0.00004 0.00015 0.00011 -1.70844 D155 -0.62624 0.00000 0.00035 -0.00014 0.00020 -0.62604 D156 2.28378 0.00000 -0.00015 -0.00005 -0.00020 2.28358 D157 -2.46047 0.00000 0.00039 -0.00013 0.00026 -2.46021 D158 0.44955 0.00000 -0.00010 -0.00004 -0.00014 0.44941 D159 0.14947 0.00000 0.00012 -0.00016 -0.00003 0.14944 D160 1.70462 0.00000 0.00008 -0.00010 -0.00002 1.70460 D161 0.58225 0.00000 0.00001 0.00005 0.00006 0.58231 D162 -2.25077 0.00000 -0.00008 0.00004 -0.00004 -2.25082 D163 2.41291 0.00001 0.00009 0.00012 0.00021 2.41311 D164 -0.42012 0.00001 -0.00001 0.00012 0.00010 -0.42001 D165 -0.17545 -0.00001 -0.00015 -0.00011 -0.00026 -0.17571 D166 -1.72319 0.00000 0.00004 -0.00003 0.00000 -1.72319 D167 -1.25070 0.00001 0.00084 0.00002 0.00086 -1.24984 D168 1.66072 0.00001 0.00016 0.00004 0.00021 1.66093 D169 1.19245 0.00001 0.00005 0.00005 0.00009 1.19254 D170 -1.66127 0.00000 -0.00007 0.00007 0.00000 -1.66127 D171 -1.18990 0.00000 -0.00002 -0.00017 -0.00019 -1.19009 D172 1.66180 0.00000 0.00005 -0.00010 -0.00005 1.66175 D173 1.23758 0.00000 -0.00058 0.00015 -0.00044 1.23714 D174 -1.67129 0.00000 -0.00003 0.00007 0.00004 -1.67125 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006188 0.001800 NO RMS Displacement 0.001398 0.001200 NO Predicted change in Energy=-1.074699D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.385625 -0.285933 -1.771725 2 16 0 -4.678424 -0.612150 -4.399649 3 52 0 -3.128663 0.128922 4.240536 4 6 0 -4.594765 1.119698 -5.179233 5 48 0 -0.886135 -0.022374 2.418567 6 6 0 -3.429966 1.210850 -6.173475 7 48 0 -4.741207 2.431471 3.571635 8 6 0 -3.428905 2.530706 -6.919151 9 48 0 -4.777821 -2.221384 3.901534 10 8 0 -2.258006 2.693094 -7.647449 11 52 0 -2.290536 -0.313431 -2.149193 12 8 0 -4.330686 3.381192 -6.924551 13 52 0 -6.539105 2.370816 -1.304310 14 52 0 -6.594193 -2.819078 -0.928446 15 1 0 -5.557071 1.271268 -5.679073 16 52 0 0.558677 2.203197 1.248757 17 1 0 -4.508969 1.868922 -4.388654 18 52 0 0.510841 -2.394551 1.522396 19 1 0 -2.464476 1.089972 -5.669073 20 48 0 -1.033211 -2.613621 -0.972265 21 1 0 -3.489156 0.404746 -6.917301 22 48 0 -0.970625 2.076860 -1.250240 23 1 0 -2.267875 3.543728 -8.143880 24 52 0 -7.586810 2.807488 3.836591 25 52 0 -3.876860 4.936748 2.421889 26 52 0 -3.948124 -4.870378 3.108714 27 52 0 -7.628963 -2.502961 4.229743 28 48 0 -4.414928 4.046014 -0.340638 29 48 0 -8.128841 1.979531 1.057121 30 48 0 -8.160990 -2.083018 1.358541 31 48 0 -4.489776 -4.376075 0.246543 32 48 0 -1.324407 4.385872 1.256684 33 48 0 -1.396539 -4.527829 1.860760 34 52 0 -1.922713 4.749680 -1.659646 35 52 0 -2.016305 -5.303764 -0.963634 36 48 0 -8.680872 0.155523 3.964544 37 52 0 -10.188969 -0.018752 1.405032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.740901 0.000000 3 Te 6.435313 8.809298 0.000000 4 C 3.769930 1.901065 9.584526 0.000000 5 Cd 6.154138 7.824152 2.893336 8.531402 0.000000 6 C 5.043845 2.833450 10.474397 1.534140 9.045170 7 Cd 6.029183 8.532815 2.889544 8.849852 4.713014 8 C 6.185322 4.217432 11.419165 2.525369 10.008840 9 Cd 6.025052 8.456308 2.891122 9.677637 4.709571 10 O 7.292512 5.227931 12.192506 3.745411 10.515725 11 Te 3.118142 3.294813 6.459626 4.067489 4.787639 12 O 6.411889 4.737387 11.691077 2.868838 10.523452 13 Te 2.933822 4.684159 6.884949 4.512292 7.179363 14 Te 2.930627 4.537615 6.886144 6.130322 7.183730 15 H 4.209708 2.440535 10.276223 1.094919 9.437315 16 Te 7.117149 8.201092 5.181683 8.309692 2.899845 17 H 3.501463 2.486877 8.910430 1.092571 7.939785 18 Te 7.075720 8.073168 5.196363 9.128471 2.895149 19 H 5.061181 3.067609 9.978232 2.186082 8.314950 20 Cd 5.000077 5.388917 6.251860 6.657395 4.270121 21 H 5.527259 2.964289 11.167066 2.180461 9.701370 22 Cd 5.034577 5.558537 6.212907 5.430243 4.227773 23 H 8.061702 6.091087 12.875388 4.481012 11.233502 24 Te 6.772568 9.380207 5.216605 9.648111 7.410666 25 Te 6.865797 8.829845 5.194466 8.535942 5.791144 26 Te 6.848520 8.662641 5.190909 10.246424 5.775398 27 Te 6.779778 9.313821 5.213409 10.528953 7.409414 28 Cd 4.664336 6.184132 6.163217 5.657532 6.051229 29 Cd 4.545319 6.956905 6.209724 7.219495 7.636619 30 Cd 4.553101 6.888285 6.206681 8.106654 7.635014 31 Cd 4.648140 5.982459 6.172488 7.723573 6.054637 32 Cd 6.891336 8.259767 5.502757 7.923645 4.579813 33 Cd 6.863048 8.080596 5.508985 9.575213 4.568456 34 Te 6.112424 6.621993 7.590643 5.718752 6.362296 35 Te 6.097864 6.395647 7.604919 8.104355 6.372570 36 Cd 6.630107 9.304227 5.559129 10.061539 7.948561 37 Te 5.765005 8.025742 7.609850 8.714569 9.357884 6 7 8 9 10 6 C 0.000000 7 Cd 9.908403 0.000000 8 C 1.515933 10.573011 0.000000 9 Cd 10.728595 4.664680 11.894921 0.000000 10 O 2.396483 11.493588 1.388449 12.801584 0.000000 11 Te 4.451582 6.802069 5.668994 6.814556 6.266663 12 O 2.466941 10.547057 1.239582 12.198070 2.300448 13 Te 5.892456 5.197207 6.420697 7.161790 7.659444 14 Te 7.332325 7.159088 8.632947 5.194723 9.712443 15 H 2.184642 9.358809 2.766418 10.227115 4.096330 16 Te 8.484313 5.791083 9.095207 7.422423 9.344313 17 H 2.186983 7.983520 2.829825 9.248248 4.045471 18 Te 9.367780 7.421178 10.537527 5.801744 10.846045 19 H 1.095994 9.611129 2.137412 10.388126 2.554721 20 Cd 6.886480 7.736228 8.220031 6.158723 8.615070 21 H 1.098446 10.756069 2.126814 11.207337 2.699144 22 Cd 5.571048 6.131355 6.195617 7.714300 6.554493 23 H 3.267303 12.025297 1.968290 13.587801 0.984947 24 Te 10.955822 2.882542 11.534763 5.760572 12.660664 25 Te 9.378823 2.888845 9.656331 7.364777 10.442520 26 Te 11.108954 7.359366 12.474121 2.886889 13.257362 27 Te 11.817400 5.755073 12.933527 2.883751 14.032600 28 Cd 6.559748 4.244890 6.822406 7.576807 7.737712 29 Cd 8.657472 4.243005 9.274378 6.080108 10.523564 30 Cd 9.484905 6.080569 10.592415 4.234595 11.779826 31 Cd 8.576337 7.580379 10.008808 4.252602 10.829083 32 Cd 8.349935 4.566531 8.643774 7.910571 9.111568 33 Cd 10.080486 7.908588 11.447282 4.573567 11.970376 34 Te 5.930413 6.378425 5.903801 9.363445 6.340012 35 Te 8.460559 9.371639 9.941958 6.387245 10.425043 36 Cd 11.465826 4.566758 12.315822 4.570281 13.510398 37 Te 10.228872 6.354201 11.022260 6.353317 12.337004 11 12 13 14 15 11 Te 0.000000 12 O 6.373107 0.000000 13 Te 5.096013 6.122506 0.000000 14 Te 5.127373 8.917404 5.203778 0.000000 15 H 5.063751 2.739894 4.616486 6.354133 0.000000 16 Te 5.098774 9.596693 7.544851 9.007054 9.287933 17 H 3.833965 2.957959 3.726463 6.188581 1.766604 18 Te 5.065505 11.320358 8.966646 7.527839 10.105392 19 H 3.793330 3.210709 6.106907 7.403295 3.097920 20 Cd 2.873483 9.068673 7.434362 5.564949 7.596822 21 H 4.968634 3.093131 6.683808 7.476676 2.561316 22 Cd 2.874678 6.722284 5.576496 7.463128 6.426432 23 H 7.128426 2.401743 8.148549 10.548214 4.696612 24 Te 8.580225 11.257604 5.264716 7.439698 9.850262 25 Te 7.139719 9.485866 5.249392 8.874767 9.049002 26 Te 7.152549 12.996198 8.866953 5.244824 10.841297 27 Te 8.601376 13.035343 7.454343 5.270446 10.803804 28 Cd 5.175777 6.617929 2.871773 7.226631 6.123936 29 Cd 7.044425 8.949732 2.873450 5.415189 7.245132 30 Cd 7.063842 10.636655 5.436720 2.868265 8.219467 31 Cd 5.203968 10.565278 7.219795 2.869392 8.254970 32 Cd 5.883608 8.773807 6.149164 9.190035 8.701777 33 Cd 5.885585 12.179636 9.168149 6.141263 10.382130 34 Te 5.100004 5.948977 5.205415 8.924320 6.439232 35 Te 5.136553 10.785052 8.914648 5.208835 8.831954 36 Cd 8.856302 12.161474 6.103729 6.094574 10.198155 37 Te 8.666290 10.735970 5.135374 5.119507 8.561727 16 17 18 19 20 16 Te 0.000000 17 H 7.587699 0.000000 18 Te 4.606132 8.849644 0.000000 19 H 7.631193 2.534992 8.527112 0.000000 20 Cd 5.537941 6.621616 2.942010 6.150214 0.000000 21 H 9.289988 3.094816 9.750104 1.754302 7.105326 22 Cd 2.932526 4.734212 5.465873 4.767770 4.699128 23 H 9.899902 4.682862 11.679953 3.490593 9.532545 24 Te 8.568023 8.832251 9.898922 10.933701 9.770526 25 Te 5.340649 7.496307 8.591214 9.069519 8.752982 26 Te 8.591051 10.096694 5.341208 10.713381 5.499460 27 Te 9.903114 10.155023 8.578922 11.728924 8.401017 28 Cd 5.537048 4.597282 8.319554 6.398020 7.495712 29 Cd 8.692509 6.540043 9.695008 8.838440 8.692722 30 Cd 9.716805 7.873077 8.678973 9.586735 7.517941 31 Cd 8.353331 7.777236 5.528147 8.305060 4.066888 32 Cd 2.882731 6.953151 7.029429 7.754277 7.351593 33 Cd 7.035918 9.468940 2.881574 9.455082 3.438347 34 Te 4.593547 4.736558 8.190703 5.455500 7.448618 35 Te 8.238912 8.330159 4.585885 7.951218 2.864160 36 Cd 9.845697 9.492967 9.846551 11.503189 9.514566 37 Te 10.976036 8.330216 10.961028 10.532806 9.808812 21 22 23 24 25 21 H 0.000000 22 Cd 6.422970 0.000000 23 H 3.584582 7.166368 0.000000 24 Te 11.756280 8.377564 13.128778 0.000000 25 Te 10.387965 5.487230 10.777978 4.505426 0.000000 26 Te 11.338367 8.725256 14.150664 8.527571 9.831405 27 Te 12.241297 9.764141 14.778710 5.325149 8.526188 28 Cd 7.574192 4.070401 8.108805 5.389251 2.952030 29 Cd 9.359381 7.521531 11.020710 2.950383 5.356031 30 Cd 9.823674 8.706990 12.517391 5.512482 8.292262 31 Cd 8.670533 7.501011 11.749865 8.607186 9.583135 32 Cd 9.346097 3.426567 9.485248 6.954489 2.859402 33 Cd 10.284148 7.313115 12.884180 9.799502 9.800260 34 Te 6.998224 2.866714 6.604450 8.127898 4.529085 35 Te 8.378694 7.459839 11.397250 10.948292 10.944931 36 Cd 12.059460 9.504390 14.114546 2.871630 6.951146 37 Te 10.692430 9.819365 12.908009 4.546574 8.089110 26 27 28 29 30 26 Te 0.000000 27 Te 4.517737 0.000000 28 Cd 9.571728 8.608570 0.000000 29 Cd 8.283036 5.514358 4.474061 0.000000 30 Cd 5.346094 2.950120 7.381411 4.073843 0.000000 31 Cd 2.954614 5.406380 8.442865 7.368417 4.469057 32 Cd 9.797554 9.800129 3.495463 7.220153 9.412533 33 Cd 2.860999 6.968162 9.352412 9.397631 7.210210 34 Te 10.926347 10.947466 2.906211 7.319192 9.731974 35 Te 4.528109 8.143562 9.672635 9.720747 7.315932 36 Cd 6.956366 2.871303 7.201999 3.476328 3.474564 37 Te 8.086344 4.550156 7.273873 2.891073 2.894141 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.370788 0.000000 33 Cd 3.492397 8.934438 0.000000 34 Te 9.669684 2.999217 9.936916 0.000000 35 Te 2.905717 9.964817 2.993892 10.077943 0.000000 36 Cd 7.205846 8.907634 8.911858 9.920207 9.925080 37 Te 7.266992 9.899655 9.891728 10.023032 10.016704 36 37 36 Cd 0.000000 37 Te 2.975875 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.226409 -0.158663 2.907583 2 16 0 1.632130 0.939493 4.988579 3 52 0 -0.710209 0.041973 -3.456044 4 6 0 3.116272 -0.198935 5.328211 5 48 0 1.436263 1.860034 -2.778763 6 6 0 4.358823 0.624242 5.691571 7 48 0 -0.005363 -2.623113 -2.590036 8 6 0 5.516347 -0.260026 6.111407 9 48 0 -3.095359 0.824840 -2.021903 10 8 0 6.690498 0.472439 6.223906 11 52 0 2.362201 1.886512 1.918409 12 8 0 5.473793 -1.475915 6.348823 13 52 0 0.948255 -2.973921 2.506876 14 52 0 -2.511011 0.861740 3.139718 15 1 0 2.813648 -0.848670 6.155925 16 52 0 4.275937 1.272476 -2.767535 17 1 0 3.293821 -0.832399 4.455908 18 52 0 1.238096 4.680192 -2.154806 19 1 0 4.680753 1.252071 4.852885 20 48 0 1.207218 4.246412 0.754885 21 1 0 4.142066 1.310512 6.521410 22 48 0 4.314659 0.778542 0.122835 23 1 0 7.436713 -0.101743 6.513040 24 52 0 -1.712659 -4.756345 -1.671609 25 52 0 2.628459 -3.794275 -2.398229 26 52 0 -3.876983 3.478259 -1.195731 27 52 0 -5.246921 -0.823863 -1.037738 28 48 0 2.939567 -3.039512 0.438675 29 48 0 -1.357223 -4.049024 1.170595 30 48 0 -4.061195 -1.040671 1.654892 31 48 0 -2.654724 3.197673 1.479544 32 48 0 4.433974 -1.577289 -2.362560 33 48 0 -1.474669 5.031130 -1.248595 34 52 0 5.561767 -1.786823 0.408628 35 52 0 -1.116703 5.656553 1.657278 36 48 0 -4.136360 -3.463857 -0.834107 37 52 0 -4.087490 -3.898779 2.109409 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109322 0.0105787 0.0082174 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3383.1502876921 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13230 LenP2D= 32991. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44882150 A.U. after 11 cycles Convg = 0.6422D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13230 LenP2D= 32991. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000010949 -0.000033401 0.000005642 2 16 -0.000000686 0.000025269 -0.000010060 3 52 0.000003873 -0.000000624 0.000007810 4 6 -0.000002294 -0.000027825 0.000002928 5 48 -0.000003416 0.000002878 -0.000013439 6 6 0.000002568 0.000005881 0.000003190 7 48 -0.000003704 0.000004720 -0.000010959 8 6 0.000012285 -0.000000455 -0.000012679 9 48 -0.000004052 -0.000001444 -0.000006605 10 8 -0.000012644 -0.000002323 0.000013412 11 52 -0.000019302 0.000010251 0.000001901 12 8 -0.000000372 0.000002584 0.000000727 13 52 0.000002548 0.000003065 -0.000004256 14 52 -0.000002906 0.000013616 -0.000003427 15 1 0.000002308 0.000006487 -0.000004697 16 52 0.000004607 0.000003073 0.000003475 17 1 0.000003663 0.000002526 -0.000000165 18 52 0.000009035 -0.000006556 0.000004223 19 1 0.000000593 -0.000002509 0.000001510 20 48 -0.000003597 0.000011000 0.000001570 21 1 -0.000003339 -0.000003122 -0.000000877 22 48 0.000001085 -0.000010610 0.000003948 23 1 -0.000001019 0.000000987 -0.000002066 24 52 -0.000004360 -0.000001166 0.000009879 25 52 0.000003097 -0.000000313 0.000001704 26 52 -0.000006468 -0.000000476 0.000000456 27 52 0.000001366 -0.000002852 0.000001595 28 48 -0.000001904 -0.000001854 0.000005801 29 48 0.000012824 0.000009285 -0.000003087 30 48 0.000003768 -0.000005594 0.000009151 31 48 0.000001499 -0.000000786 0.000003927 32 48 0.000001283 -0.000002365 -0.000001925 33 48 -0.000002645 0.000002727 -0.000001931 34 52 0.000002635 0.000002033 -0.000000154 35 52 -0.000000476 -0.000005800 -0.000000324 36 48 -0.000005208 0.000004459 -0.000001255 37 52 -0.000001594 -0.000000768 -0.000004945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033401 RMS 0.000007406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018528 RMS 0.000003532 Search for a local minimum. Step number 55 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= -8.20D-07 DEPred=-1.07D-07 R= 7.63D+00 Trust test= 7.63D+00 RLast= 9.78D-03 DXMaxT set to 2.88D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00072 0.00105 0.00196 0.00249 0.00356 Eigenvalues --- 0.00426 0.00625 0.00844 0.00899 0.00934 Eigenvalues --- 0.01095 0.01254 0.01409 0.01458 0.01738 Eigenvalues --- 0.01816 0.01923 0.02024 0.02244 0.02370 Eigenvalues --- 0.02489 0.02902 0.03112 0.03435 0.03631 Eigenvalues --- 0.03961 0.04157 0.04607 0.04775 0.04887 Eigenvalues --- 0.05042 0.05101 0.05258 0.05484 0.05750 Eigenvalues --- 0.05813 0.06045 0.06198 0.06241 0.06335 Eigenvalues --- 0.06427 0.06598 0.06697 0.06802 0.06921 Eigenvalues --- 0.06964 0.07133 0.07263 0.07295 0.07435 Eigenvalues --- 0.07476 0.07558 0.07599 0.07638 0.07736 Eigenvalues --- 0.07857 0.07873 0.07910 0.08047 0.08285 Eigenvalues --- 0.08341 0.08452 0.08467 0.08789 0.08931 Eigenvalues --- 0.09144 0.09352 0.09425 0.09715 0.09938 Eigenvalues --- 0.10170 0.10338 0.10830 0.11607 0.11771 Eigenvalues --- 0.11926 0.12131 0.12948 0.13141 0.13351 Eigenvalues --- 0.14077 0.14504 0.15093 0.15492 0.15788 Eigenvalues --- 0.16707 0.17011 0.17740 0.18930 0.20039 Eigenvalues --- 0.20815 0.22555 0.22718 0.24202 0.25695 Eigenvalues --- 0.26202 0.28901 0.30062 0.36246 0.37200 Eigenvalues --- 0.37276 0.37375 0.47817 0.54538 0.82832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-1.39113962D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.55251 -0.68113 -0.04458 0.27363 -0.10043 Iteration 1 RMS(Cart)= 0.00048461 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.17955 0.00001 0.00039 0.00003 0.00041 5.17997 R2 12.16098 0.00000 -0.00100 0.00002 -0.00098 12.16000 R3 5.89243 -0.00002 -0.00087 -0.00003 -0.00090 5.89153 R4 5.54412 0.00000 0.00018 0.00010 0.00028 5.54440 R5 5.53808 -0.00001 -0.00032 -0.00006 -0.00038 5.53770 R6 3.59249 -0.00002 -0.00011 -0.00003 -0.00014 3.59235 R7 5.46761 0.00001 0.00000 0.00007 0.00006 5.46768 R8 5.46045 0.00001 0.00000 0.00005 0.00005 5.46050 R9 5.46343 0.00000 -0.00010 0.00008 -0.00002 5.46341 R10 2.89910 -0.00001 0.00003 -0.00005 -0.00002 2.89909 R11 2.06910 0.00000 0.00002 -0.00001 0.00001 2.06911 R12 2.06466 0.00000 0.00001 0.00000 0.00001 2.06467 R13 5.47991 0.00000 -0.00018 -0.00003 -0.00022 5.47969 R14 5.47104 0.00000 0.00006 -0.00003 0.00003 5.47106 R15 2.86470 0.00000 -0.00001 0.00002 0.00001 2.86471 R16 2.07113 0.00000 0.00000 0.00000 0.00000 2.07113 R17 2.07576 0.00000 0.00001 0.00000 0.00001 2.07577 R18 5.44722 0.00000 0.00002 0.00002 0.00005 5.44726 R19 5.45913 0.00000 0.00003 -0.00001 0.00002 5.45914 R20 2.62379 -0.00002 0.00002 -0.00004 -0.00002 2.62377 R21 2.34247 0.00000 -0.00002 0.00001 0.00000 2.34247 R22 5.45543 0.00000 0.00003 0.00000 0.00003 5.45546 R23 5.44950 0.00000 -0.00004 0.00001 -0.00002 5.44947 R24 1.86128 0.00000 0.00001 0.00000 0.00000 1.86128 R25 5.43010 0.00000 0.00008 0.00000 0.00009 5.43018 R26 5.43235 0.00000 0.00001 -0.00001 0.00000 5.43235 R27 5.42687 0.00000 -0.00017 0.00005 -0.00012 5.42674 R28 5.43003 0.00000 -0.00014 -0.00001 -0.00015 5.42989 R29 5.42024 0.00000 0.00004 0.00002 0.00006 5.42030 R30 5.42237 0.00000 0.00000 0.00003 0.00003 5.42240 R31 5.54167 0.00000 0.00011 0.00002 0.00013 5.54180 R32 5.44757 0.00000 0.00001 -0.00002 -0.00002 5.44756 R33 5.55959 0.00000 -0.00020 0.00008 -0.00012 5.55947 R34 5.44539 0.00000 -0.00001 0.00002 0.00000 5.44539 R35 5.41248 0.00001 0.00013 0.00005 0.00018 5.41266 R36 5.41730 0.00000 0.00004 0.00002 0.00006 5.41736 R37 5.57542 0.00000 -0.00008 0.00005 -0.00004 5.57538 R38 5.42659 0.00000 -0.00002 0.00003 0.00001 5.42660 R39 5.57853 0.00000 0.00027 -0.00007 0.00019 5.57872 R40 5.40349 0.00000 -0.00011 0.00005 -0.00006 5.40342 R41 5.58341 0.00000 0.00020 -0.00008 0.00013 5.58354 R42 5.40650 0.00000 -0.00009 0.00005 -0.00004 5.40646 R43 5.57492 0.00000 -0.00006 -0.00004 -0.00010 5.57482 R44 5.42598 0.00000 0.00001 0.00007 0.00008 5.42606 R45 5.49194 0.00000 -0.00005 0.00004 -0.00001 5.49193 R46 5.46334 0.00001 0.00011 0.00007 0.00018 5.46352 R47 5.46913 0.00000 -0.00010 0.00008 -0.00002 5.46911 R48 5.49101 0.00000 -0.00022 0.00008 -0.00014 5.49087 A1 2.51997 0.00001 0.00042 -0.00001 0.00041 2.52038 A2 1.18831 0.00001 0.00011 0.00005 0.00016 1.18847 A3 1.94118 0.00000 -0.00059 -0.00015 -0.00074 1.94044 A4 1.85398 0.00000 0.00029 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D150 -2.27803 0.00000 0.00001 -0.00001 0.00000 -2.27803 D151 2.46312 0.00000 -0.00025 0.00003 -0.00022 2.46291 D152 -0.44725 0.00000 0.00005 -0.00004 0.00001 -0.44724 D153 -0.15525 0.00000 -0.00020 -0.00001 -0.00021 -0.15546 D154 -1.70844 0.00000 -0.00001 -0.00001 -0.00002 -1.70846 D155 -0.62604 0.00000 0.00016 -0.00010 0.00007 -0.62597 D156 2.28358 0.00000 -0.00005 -0.00005 -0.00010 2.28348 D157 -2.46021 0.00000 0.00013 -0.00003 0.00010 -2.46011 D158 0.44941 0.00000 -0.00008 0.00002 -0.00007 0.44934 D159 0.14944 0.00000 0.00016 0.00005 0.00021 0.14964 D160 1.70460 0.00000 0.00006 0.00009 0.00015 1.70475 D161 0.58231 0.00000 -0.00002 0.00002 0.00000 0.58231 D162 -2.25082 0.00000 -0.00003 0.00006 0.00002 -2.25079 D163 2.41311 0.00000 0.00009 0.00001 0.00010 2.41321 D164 -0.42001 0.00001 0.00008 0.00005 0.00013 -0.41989 D165 -0.17571 0.00000 -0.00023 -0.00017 -0.00041 -0.17612 D166 -1.72319 0.00000 -0.00003 -0.00014 -0.00017 -1.72336 D167 -1.24984 0.00000 0.00032 -0.00004 0.00028 -1.24956 D168 1.66093 0.00000 0.00005 0.00002 0.00008 1.66100 D169 1.19254 0.00001 0.00010 0.00003 0.00012 1.19267 D170 -1.66127 0.00000 0.00003 0.00005 0.00008 -1.66119 D171 -1.19009 0.00000 -0.00014 -0.00006 -0.00020 -1.19029 D172 1.66175 0.00000 -0.00006 -0.00007 -0.00013 1.66162 D173 1.23714 0.00000 -0.00016 0.00006 -0.00010 1.23704 D174 -1.67125 0.00000 0.00004 0.00003 0.00007 -1.67118 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002056 0.001800 NO RMS Displacement 0.000485 0.001200 YES Predicted change in Energy=-4.091863D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.384971 -0.286952 -1.771562 2 16 0 -4.678406 -0.612034 -4.400026 3 52 0 -3.128758 0.129110 4.240343 4 6 0 -4.594910 1.119916 -5.179216 5 48 0 -0.886093 -0.022416 2.418508 6 6 0 -3.430225 1.211401 -6.173550 7 48 0 -4.741306 2.431557 3.570978 8 6 0 -3.429460 2.531384 -6.919012 9 48 0 -4.778033 -2.221138 3.901585 10 8 0 -2.258614 2.694126 -7.647300 11 52 0 -2.290395 -0.314126 -2.149317 12 8 0 -4.331410 3.381690 -6.924260 13 52 0 -6.538305 2.370137 -1.304798 14 52 0 -6.593907 -2.819685 -0.928269 15 1 0 -5.557257 1.271574 -5.678963 16 52 0 0.558842 2.202999 1.248841 17 1 0 -4.509111 1.869014 -4.388509 18 52 0 0.510859 -2.394888 1.523041 19 1 0 -2.464672 1.090574 -5.669256 20 48 0 -1.033140 -2.613995 -0.971574 21 1 0 -3.489387 0.405400 -6.917495 22 48 0 -0.970636 2.076150 -1.250103 23 1 0 -2.268688 3.544816 -8.143635 24 52 0 -7.586913 2.807693 3.835992 25 52 0 -3.876651 4.936835 2.421442 26 52 0 -3.948275 -4.870356 3.109519 27 52 0 -7.629154 -2.502597 4.229962 28 48 0 -4.414534 4.045729 -0.341110 29 48 0 -8.128254 1.979452 1.056494 30 48 0 -8.160705 -2.083252 1.358638 31 48 0 -4.489659 -4.376631 0.247129 32 48 0 -1.324206 4.385695 1.256427 33 48 0 -1.396678 -4.527999 1.861589 34 52 0 -1.922155 4.749141 -1.659933 35 52 0 -2.016104 -5.304288 -0.962725 36 48 0 -8.681181 0.155810 3.963967 37 52 0 -10.188546 -0.018844 1.404155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.741120 0.000000 3 Te 6.434797 8.809466 0.000000 4 C 3.770356 1.900989 9.584331 0.000000 5 Cd 6.153582 7.824430 2.893370 8.531451 0.000000 6 C 5.044165 2.833418 10.474322 1.534132 9.045351 7 Cd 6.028874 8.532544 2.889572 8.849165 4.713049 8 C 6.185732 4.217373 11.418956 2.525352 10.008990 9 Cd 6.024454 8.456707 2.891113 9.677661 4.709681 10 O 7.292821 5.227894 12.192314 3.745378 10.515888 11 Te 3.117666 3.295002 6.459650 4.067868 4.787712 12 O 6.412427 4.737298 11.690766 2.868838 10.523567 13 Te 2.933968 4.683268 6.884461 4.511203 7.178775 14 Te 2.930427 4.538277 6.886015 6.130823 7.183646 15 H 4.210281 2.440499 10.275965 1.094925 9.437331 16 Te 7.116995 8.201395 5.181553 8.309882 2.899729 17 H 3.501961 2.486844 8.910092 1.092578 7.939726 18 Te 7.075212 8.074018 5.196259 9.129237 2.895162 19 H 5.061397 3.067644 9.978255 2.186072 8.315202 20 Cd 4.999355 5.389815 6.251425 6.658269 4.269726 21 H 5.527496 2.964218 11.167083 2.180441 9.701604 22 Cd 5.034136 5.558409 6.212363 5.430255 4.227272 23 H 8.062070 6.091038 12.875157 4.480985 11.233680 24 Te 6.772742 9.380082 5.216652 9.647520 7.410787 25 Te 6.866168 8.829790 5.194417 8.535501 5.791167 26 Te 6.848112 8.663698 5.190860 10.247176 5.775550 27 Te 6.779655 9.314389 5.213402 10.529096 7.409557 28 Cd 4.664769 6.183784 6.163022 5.656870 6.051049 29 Cd 4.545337 6.956354 6.209318 7.218546 7.636193 30 Cd 4.552970 6.888621 6.206389 8.106708 7.634812 31 Cd 4.647814 5.983633 6.172481 7.724528 6.054731 32 Cd 6.891455 8.259747 5.502606 7.923403 4.579717 33 Cd 6.862416 8.081606 5.508833 9.576041 4.568494 34 Te 6.112756 6.621724 7.590378 5.718413 6.361985 35 Te 6.097307 6.396885 7.604718 8.105519 6.372428 36 Cd 6.630032 9.304202 5.559362 10.061059 7.948812 37 Te 5.764667 8.025087 7.609630 8.713570 9.357593 6 7 8 9 10 6 C 0.000000 7 Cd 9.907751 0.000000 8 C 1.515938 10.572170 0.000000 9 Cd 10.728805 4.664571 11.894975 0.000000 10 O 2.396473 11.492713 1.388441 12.801720 0.000000 11 Te 4.452067 6.802023 5.669601 6.814577 6.267249 12 O 2.466952 10.546126 1.239582 12.197953 2.300438 13 Te 5.891313 5.196746 6.419526 7.161340 7.658202 14 Te 7.332906 7.158973 8.633461 5.194531 9.712994 15 H 2.184606 9.358030 2.766291 10.227078 4.096225 16 Te 8.484564 5.791039 9.095505 7.422417 9.344549 17 H 2.186966 7.982719 2.829810 9.248098 4.045401 18 Te 9.368831 7.421176 10.538620 5.801728 10.847267 19 H 1.095995 9.610578 2.137437 10.388459 2.554701 20 Cd 6.887687 7.735817 8.221271 6.158428 8.616453 21 H 1.098449 10.755494 2.126828 11.207667 2.699201 22 Cd 5.571149 6.130830 6.195932 7.713808 6.554763 23 H 3.267296 12.024364 1.968282 13.587875 0.984948 24 Te 10.955233 2.882566 11.533901 5.760491 12.659765 25 Te 9.378276 2.888855 9.655582 7.364774 10.441617 26 Te 11.109974 7.359332 12.475029 2.886905 13.258412 27 Te 11.817692 5.754980 12.933600 2.883738 14.032747 28 Cd 6.558935 4.244616 6.821466 7.576689 7.736616 29 Cd 8.656496 4.242457 9.273187 6.079760 10.522332 30 Cd 9.485043 6.080315 10.592404 4.234155 11.779853 31 Cd 8.577507 7.580417 10.009908 4.252571 10.830290 32 Cd 8.349612 4.566440 8.643400 7.910500 9.111031 33 Cd 10.081642 7.908474 11.448408 4.573484 11.971675 34 Te 5.929808 6.378184 5.903247 9.363296 6.339153 35 Te 8.462071 9.371472 9.943474 6.387142 10.426743 36 Cd 11.465429 4.566846 12.315160 4.570376 13.509772 37 Te 10.227903 6.353897 11.021071 6.353024 12.335836 11 12 13 14 15 11 Te 0.000000 12 O 6.373765 0.000000 13 Te 5.095412 6.121435 0.000000 14 Te 5.127280 8.917838 5.203759 0.000000 15 H 5.064112 2.739718 4.615475 6.354693 0.000000 16 Te 5.099172 9.597055 7.544436 9.007163 9.288094 17 H 3.834421 2.958006 3.725322 6.188984 1.766583 18 Te 5.065847 11.321365 8.966206 7.527754 10.106129 19 H 3.793880 3.210756 6.105756 7.403895 3.097893 20 Cd 2.873529 9.069801 7.433670 5.564739 7.597684 21 H 4.968986 3.093113 6.682698 7.477301 2.561309 22 Cd 2.874678 6.722744 5.575693 7.462838 6.426448 23 H 7.129078 2.401730 8.147342 10.548738 4.696480 24 Te 8.580372 11.256588 5.264861 7.439867 9.849544 25 Te 7.140074 9.485116 5.249496 8.875114 9.048488 26 Te 7.152842 12.996914 8.866746 5.244841 10.842026 27 Te 8.601567 13.035207 7.454331 5.270639 10.803884 28 Cd 5.175898 6.617077 2.871708 7.226917 6.123269 29 Cd 7.044028 8.948448 2.873373 5.415276 7.244135 30 Cd 7.063717 10.636516 5.436796 2.868298 8.219526 31 Cd 5.204197 10.566239 7.219717 2.869408 8.255940 32 Cd 5.883956 8.773536 6.148916 9.190220 8.701500 33 Cd 5.885816 12.180598 9.167694 6.141078 10.382937 34 Te 5.100174 5.948745 5.205249 8.924557 6.438948 35 Te 5.136629 10.786415 8.914265 5.208716 8.833155 36 Cd 8.856367 12.160604 6.103692 6.094609 10.197545 37 Te 8.665745 10.734624 5.135164 5.119213 8.560640 16 17 18 19 20 16 Te 0.000000 17 H 7.587847 0.000000 18 Te 4.606306 8.850276 0.000000 19 H 7.631461 2.534958 8.528269 0.000000 20 Cd 5.537877 6.622325 2.941946 6.151531 0.000000 21 H 9.290240 3.094797 9.751217 1.754310 7.106608 22 Cd 2.932595 4.734269 5.465834 4.767853 4.698825 23 H 9.900202 4.682817 11.681207 3.490596 9.533939 24 Te 8.568100 8.831557 9.899016 10.933233 9.770329 25 Te 5.340642 7.495797 8.591365 9.069003 8.752895 26 Te 8.591192 10.097230 5.341230 10.714507 5.499500 27 Te 9.903181 10.154984 8.578977 11.729334 8.400940 28 Cd 5.536973 4.596572 8.319622 6.397190 7.495548 29 Cd 8.692101 6.538994 9.694679 8.837532 8.692150 30 Cd 9.716713 7.873007 8.678720 9.586931 7.517563 31 Cd 8.353582 7.778020 5.528150 8.306294 4.066896 32 Cd 2.882723 6.952885 7.029570 7.753939 7.351487 33 Cd 7.036040 9.469569 2.881575 9.456353 3.438369 34 Te 4.593382 4.736307 8.190729 5.454733 7.448488 35 Te 8.238977 8.331107 4.585759 7.952793 2.864258 36 Cd 9.845859 9.492370 9.846715 11.502945 9.514406 37 Te 10.975749 8.329162 10.960702 10.531959 9.808178 21 22 23 24 25 21 H 0.000000 22 Cd 6.422993 0.000000 23 H 3.584614 7.166778 0.000000 24 Te 11.755773 8.377268 13.127769 0.000000 25 Te 10.387474 5.487138 10.777018 4.505578 0.000000 26 Te 11.339541 8.725055 14.151664 8.527595 9.831560 27 Te 12.241728 9.763805 14.778758 5.325052 8.526264 28 Cd 7.573422 4.070127 8.107709 5.389332 2.952132 29 Cd 9.358484 7.520720 11.019403 2.950363 5.355868 30 Cd 9.823898 8.706506 12.517355 5.512519 8.292424 31 Cd 8.671805 7.500907 11.751040 8.607406 9.583532 32 Cd 9.345788 3.426616 9.484740 6.954548 2.859369 33 Cd 10.285435 7.312929 12.885467 9.799472 9.800347 34 Te 6.997589 2.866745 6.603702 8.127969 4.529117 35 Te 8.380357 7.459656 11.398943 10.948326 10.945083 36 Cd 12.059155 9.504038 14.113803 2.871635 6.951338 37 Te 10.691518 9.818550 12.906746 4.546607 8.089106 26 27 28 29 30 26 Te 0.000000 27 Te 4.517803 0.000000 28 Cd 9.571876 8.608662 0.000000 29 Cd 8.282934 5.514414 4.473759 0.000000 30 Cd 5.345849 2.950068 7.381555 4.074053 0.000000 31 Cd 2.954681 5.406607 8.443212 7.368462 4.468962 32 Cd 9.797660 9.800145 3.495401 7.219768 9.412515 33 Cd 2.860976 6.968157 9.352441 9.397298 7.209841 34 Te 10.926461 10.947529 2.906206 7.318867 9.732054 35 Te 4.528218 8.143698 9.672730 9.720519 7.315731 36 Cd 6.956495 2.871348 7.202044 3.476320 3.474483 37 Te 8.086187 4.550242 7.273645 2.891168 2.894131 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.371079 0.000000 33 Cd 3.492267 8.934507 0.000000 34 Te 9.669989 2.999132 9.936930 0.000000 35 Te 2.905644 9.964895 2.993838 10.078014 0.000000 36 Cd 7.206023 8.907737 8.911905 9.920251 9.925131 37 Te 7.266797 9.899409 9.891343 10.022750 10.016329 36 37 36 Cd 0.000000 37 Te 2.975784 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.226338 -0.158034 2.907323 2 16 0 1.631577 0.939914 4.989041 3 52 0 -0.710113 0.041503 -3.455841 4 6 0 3.116597 -0.197397 5.328156 5 48 0 1.434512 1.861733 -2.778398 6 6 0 4.358542 0.626592 5.691717 7 48 0 -0.002573 -2.622916 -2.589883 8 6 0 5.516712 -0.256959 6.111296 9 48 0 -3.096139 0.821680 -2.021708 10 8 0 6.690348 0.476305 6.223861 11 52 0 2.360164 1.888830 1.918901 12 8 0 5.475033 -1.472926 6.348468 13 52 0 0.951463 -2.972594 2.506557 14 52 0 -2.512036 0.859163 3.139742 15 1 0 2.814591 -0.847674 6.155677 16 52 0 4.274665 1.277062 -2.767460 17 1 0 3.294607 -0.830457 4.455646 18 52 0 1.233148 4.681691 -2.154497 19 1 0 4.679982 1.254897 4.853198 20 48 0 1.202710 4.247419 0.755061 21 1 0 4.141274 1.312466 6.521755 22 48 0 4.313436 0.782919 0.122944 23 1 0 7.436975 -0.097404 6.512877 24 52 0 -1.707772 -4.758043 -1.671887 25 52 0 2.632475 -3.791433 -2.398635 26 52 0 -3.880722 3.474297 -1.195709 27 52 0 -5.246098 -0.829355 -1.037990 28 48 0 2.942792 -3.036473 0.438410 29 48 0 -1.352702 -4.050230 1.170219 30 48 0 -4.060151 -1.044735 1.654600 31 48 0 -2.658258 3.195044 1.479686 32 48 0 4.435616 -1.572563 -2.362710 33 48 0 -1.480017 5.029621 -1.248317 34 52 0 5.563657 -1.781006 0.408367 35 52 0 -1.122653 5.655342 1.657510 36 48 0 -4.132788 -3.468218 -0.834072 37 52 0 -4.083103 -3.902817 2.109386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109325 0.0105788 0.0082175 Standard basis: LANL2DZ (5D, 7F) There are 401 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 401 basis functions, 781 primitive gaussians, 427 cartesian basis functions 140 alpha electrons 139 beta electrons nuclear repulsion energy 3383.1871715695 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 14 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13230 LenP2D= 32991. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 401 RedAO= T NBF= 401 NBsUse= 401 1.00D-06 NBFU= 401 Defaulting to unpruned grid for atomic number 48. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1008.44882178 A.U. after 10 cycles Convg = 0.4213D-08 -V/T = 2.2143 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14365 NPrTT= 48143 LenC2= 13230 LenP2D= 32991. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 48. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 48 0.000008519 -0.000012558 -0.000001951 2 16 -0.000000923 0.000005448 -0.000001967 3 52 0.000001143 0.000000132 0.000003488 4 6 -0.000007744 -0.000006991 0.000004706 5 48 -0.000005959 -0.000001379 -0.000003035 6 6 0.000004337 0.000002163 0.000001519 7 48 -0.000001675 0.000005450 -0.000002962 8 6 0.000016496 -0.000003738 -0.000010291 9 48 -0.000000304 -0.000001255 -0.000002113 10 8 -0.000010105 -0.000000746 0.000008536 11 52 -0.000008002 0.000007805 0.000001443 12 8 -0.000003221 0.000001601 0.000001528 13 52 -0.000000696 -0.000000063 -0.000002557 14 52 -0.000004702 0.000005469 -0.000001091 15 1 0.000000963 0.000003111 -0.000001445 16 52 0.000004878 0.000000292 -0.000003612 17 1 0.000001610 -0.000001280 0.000001026 18 52 0.000009025 -0.000000573 0.000003464 19 1 0.000000658 -0.000000541 -0.000002377 20 48 -0.000005049 0.000003331 -0.000002546 21 1 -0.000001311 -0.000000144 -0.000001403 22 48 0.000005733 -0.000005306 0.000004778 23 1 0.000000180 0.000000386 -0.000000744 24 52 -0.000000438 0.000001087 0.000005221 25 52 -0.000002925 -0.000003807 -0.000004115 26 52 -0.000009209 -0.000000070 -0.000005470 27 52 -0.000000011 -0.000004496 -0.000001956 28 48 0.000001445 0.000002563 0.000010312 29 48 0.000004491 0.000005243 -0.000001115 30 48 0.000001165 -0.000004144 0.000006750 31 48 -0.000000600 -0.000000920 0.000007887 32 48 0.000004327 -0.000001654 -0.000000050 33 48 0.000000277 0.000002368 0.000000443 34 52 0.000000638 0.000000048 -0.000003746 35 52 0.000001441 -0.000002809 -0.000003107 36 48 -0.000002657 0.000004084 0.000000506 37 52 -0.000001796 0.000001896 -0.000003954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016496 RMS 0.000004448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013395 RMS 0.000002163 Search for a local minimum. Step number 56 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= -2.78D-07 DEPred=-4.09D-08 R= 6.80D+00 Trust test= 6.80D+00 RLast= 3.78D-03 DXMaxT set to 2.88D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 0 -1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00071 0.00108 0.00196 0.00249 0.00333 Eigenvalues --- 0.00458 0.00569 0.00801 0.00891 0.00932 Eigenvalues --- 0.01095 0.01254 0.01409 0.01469 0.01702 Eigenvalues --- 0.01774 0.01838 0.01962 0.02085 0.02419 Eigenvalues --- 0.02471 0.02775 0.03015 0.03335 0.03608 Eigenvalues --- 0.03955 0.04104 0.04548 0.04688 0.04839 Eigenvalues --- 0.05042 0.05100 0.05252 0.05469 0.05659 Eigenvalues --- 0.05752 0.05983 0.06159 0.06230 0.06336 Eigenvalues --- 0.06424 0.06607 0.06690 0.06807 0.06893 Eigenvalues --- 0.06994 0.07080 0.07262 0.07279 0.07341 Eigenvalues --- 0.07437 0.07543 0.07579 0.07642 0.07697 Eigenvalues --- 0.07834 0.07870 0.07930 0.08067 0.08257 Eigenvalues --- 0.08313 0.08455 0.08467 0.08781 0.08953 Eigenvalues --- 0.09160 0.09356 0.09407 0.09681 0.09960 Eigenvalues --- 0.10161 0.10362 0.10696 0.11598 0.11734 Eigenvalues --- 0.11933 0.12123 0.12924 0.13136 0.13356 Eigenvalues --- 0.14055 0.14502 0.14999 0.15457 0.15800 Eigenvalues --- 0.16707 0.17022 0.17986 0.19010 0.20061 Eigenvalues --- 0.20877 0.22514 0.22669 0.23890 0.25697 Eigenvalues --- 0.26264 0.28993 0.30063 0.36227 0.37201 Eigenvalues --- 0.37277 0.37364 0.47455 0.54539 0.82849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-4.56260093D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.63492 -0.72816 -0.15619 0.33191 -0.08249 Iteration 1 RMS(Cart)= 0.00021413 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.17997 0.00000 0.00019 -0.00010 0.00010 5.18006 R2 12.16000 0.00000 -0.00036 0.00002 -0.00035 12.15966 R3 5.89153 -0.00001 -0.00023 -0.00009 -0.00032 5.89122 R4 5.54440 0.00000 0.00010 0.00001 0.00011 5.54451 R5 5.53770 0.00000 -0.00010 -0.00004 -0.00014 5.53757 R6 3.59235 -0.00001 -0.00008 0.00000 -0.00008 3.59227 R7 5.46768 0.00000 0.00005 0.00000 0.00005 5.46772 R8 5.46050 0.00000 0.00006 0.00000 0.00005 5.46055 R9 5.46341 0.00000 0.00005 -0.00001 0.00004 5.46345 R10 2.89909 0.00001 0.00000 0.00003 0.00003 2.89912 R11 2.06911 0.00000 0.00000 0.00000 0.00000 2.06911 R12 2.06467 0.00000 0.00001 0.00000 0.00000 2.06468 R13 5.47969 0.00000 -0.00006 0.00003 -0.00003 5.47966 R14 5.47106 0.00000 0.00001 -0.00002 0.00000 5.47106 R15 2.86471 0.00000 0.00001 -0.00001 0.00000 2.86471 R16 2.07113 0.00000 -0.00001 0.00000 0.00000 2.07113 R17 2.07577 0.00000 0.00001 0.00000 0.00001 2.07578 R18 5.44726 0.00000 0.00004 -0.00002 0.00002 5.44728 R19 5.45914 0.00000 -0.00003 0.00000 -0.00003 5.45911 R20 2.62377 -0.00001 -0.00003 -0.00001 -0.00004 2.62373 R21 2.34247 0.00000 0.00001 0.00000 0.00001 2.34248 R22 5.45546 0.00000 -0.00003 0.00002 -0.00001 5.45545 R23 5.44947 0.00000 -0.00002 0.00002 0.00000 5.44947 R24 1.86128 0.00000 0.00000 0.00000 0.00000 1.86129 R25 5.43018 0.00000 0.00000 -0.00002 -0.00001 5.43017 R26 5.43235 0.00000 -0.00001 0.00000 -0.00002 5.43234 R27 5.42674 0.00000 -0.00001 0.00002 0.00000 5.42675 R28 5.42989 0.00000 -0.00005 0.00000 -0.00004 5.42984 R29 5.42030 0.00000 0.00003 0.00000 0.00003 5.42033 R30 5.42240 0.00000 0.00003 0.00000 0.00003 5.42242 R31 5.54180 0.00000 0.00005 -0.00005 -0.00001 5.54179 R32 5.44756 0.00000 -0.00003 0.00002 -0.00001 5.44754 R33 5.55947 0.00000 0.00003 0.00002 0.00004 5.55952 R34 5.44539 0.00000 0.00001 0.00002 0.00003 5.44542 R35 5.41266 0.00000 0.00008 -0.00002 0.00006 5.41272 R36 5.41736 0.00000 0.00003 0.00000 0.00003 5.41739 R37 5.57538 0.00000 0.00003 -0.00001 0.00002 5.57540 R38 5.42660 0.00000 0.00000 0.00003 0.00003 5.42663 R39 5.57872 -0.00001 -0.00002 -0.00008 -0.00010 5.57862 R40 5.40342 0.00000 0.00002 0.00004 0.00006 5.40348 R41 5.58354 -0.00001 -0.00004 -0.00009 -0.00013 5.58340 R42 5.40646 0.00000 0.00002 0.00004 0.00007 5.40653 R43 5.57482 0.00000 -0.00003 -0.00007 -0.00010 5.57472 R44 5.42606 0.00001 0.00004 0.00006 0.00010 5.42616 R45 5.49193 0.00000 0.00000 0.00003 0.00003 5.49196 R46 5.46352 0.00000 0.00007 0.00002 0.00009 5.46360 R47 5.46911 0.00000 0.00004 0.00002 0.00005 5.46917 R48 5.49087 0.00000 0.00004 0.00001 0.00005 5.49092 A1 2.52038 0.00000 0.00015 -0.00004 0.00010 2.52048 A2 1.18847 0.00000 0.00004 0.00003 0.00007 1.18855 A3 1.94044 0.00000 -0.00021 0.00001 -0.00020 1.94024 A4 1.85437 0.00000 0.00006 0.00003 0.00009 1.85446 A5 1.33434 0.00000 0.00009 -0.00007 0.00002 1.33435 A6 1.50138 0.00000 -0.00001 -0.00002 -0.00003 1.50135 A7 1.50242 0.00000 0.00008 -0.00001 0.00007 1.50248 A8 2.00133 0.00000 -0.00005 -0.00009 -0.00014 2.00119 A9 2.02286 0.00000 0.00011 0.00002 0.00013 2.02299 A10 2.18312 0.00000 0.00000 0.00003 0.00003 2.18315 A11 1.87163 0.00000 0.00006 -0.00002 0.00004 1.87167 A12 1.24518 0.00000 -0.00004 0.00003 -0.00001 1.24517 A13 1.20191 0.00000 0.00001 0.00003 0.00003 1.20195 A14 1.20033 0.00000 -0.00001 -0.00002 -0.00003 1.20030 A15 1.90543 0.00000 -0.00002 0.00002 0.00000 1.90543 A16 1.90267 0.00000 0.00000 0.00001 0.00001 1.90269 A17 1.87785 0.00000 -0.00002 0.00000 -0.00002 1.87783 A18 1.93194 0.00000 0.00004 -0.00001 0.00002 1.93196 A19 1.84904 0.00000 0.00005 0.00001 0.00006 1.84910 A20 1.90866 0.00000 0.00000 -0.00002 -0.00002 1.90864 A21 1.94247 0.00000 -0.00005 0.00003 -0.00002 1.94244 A22 1.94826 0.00000 -0.00002 0.00000 -0.00002 1.94824 A23 1.88007 0.00000 -0.00001 -0.00001 -0.00002 1.88006 A24 2.21433 0.00000 -0.00001 0.00001 0.00000 2.21433 A25 2.22896 0.00000 -0.00003 0.00000 -0.00003 2.22893 A26 1.83765 0.00000 0.00003 -0.00001 0.00002 1.83768 A27 1.95092 0.00000 -0.00003 0.00000 -0.00002 1.95089 A28 1.94338 0.00000 0.00002 0.00001 0.00004 1.94342 A29 1.93298 0.00000 -0.00003 0.00001 -0.00002 1.93296 A30 1.89844 0.00000 0.00004 -0.00002 0.00002 1.89846 A31 1.88167 0.00000 -0.00002 -0.00001 -0.00002 1.88165 A32 1.85270 0.00000 0.00002 -0.00001 0.00001 1.85271 A33 2.25697 0.00000 -0.00002 0.00000 -0.00002 2.25695 A34 2.23465 0.00000 -0.00003 -0.00001 -0.00005 2.23461 A35 1.79148 0.00000 0.00006 0.00001 0.00007 1.79154 A36 1.93952 0.00000 0.00002 0.00001 0.00003 1.93955 A37 2.21306 0.00000 -0.00002 -0.00001 -0.00003 2.21303 A38 2.13054 0.00000 0.00000 0.00000 0.00000 2.13054 A39 2.23214 0.00000 -0.00001 0.00000 -0.00001 2.23213 A40 2.25236 0.00000 -0.00001 0.00001 0.00000 2.25237 A41 1.79861 0.00000 0.00002 -0.00002 0.00001 1.79862 A42 1.93578 0.00000 0.00000 0.00000 0.00000 1.93578 A43 1.97317 0.00000 -0.00010 0.00004 -0.00006 1.97312 A44 1.99385 0.00001 -0.00002 0.00013 0.00011 1.99397 A45 1.91391 0.00000 -0.00010 -0.00001 -0.00011 1.91380 A46 1.86616 0.00000 0.00005 0.00002 0.00007 1.86624 A47 1.79786 0.00000 0.00001 -0.00001 0.00000 1.79786 A48 1.78522 0.00000 -0.00005 -0.00002 -0.00007 1.78515 A49 1.80584 0.00000 0.00000 0.00001 0.00001 1.80585 A50 1.85908 0.00000 -0.00005 -0.00001 -0.00006 1.85902 A51 1.78574 0.00000 -0.00009 0.00003 -0.00006 1.78569 A52 1.62146 0.00000 -0.00012 -0.00001 -0.00013 1.62133 A53 1.82816 0.00000 -0.00002 -0.00001 -0.00003 1.82812 A54 1.26013 0.00000 0.00000 0.00000 0.00000 1.26014 A55 1.64092 0.00000 -0.00011 -0.00002 -0.00014 1.64078 A56 1.82437 0.00000 -0.00003 -0.00001 -0.00003 1.82433 A57 1.26303 0.00000 -0.00001 0.00000 -0.00002 1.26301 A58 2.11479 0.00000 0.00011 -0.00002 0.00010 2.11488 A59 2.21788 0.00000 -0.00002 -0.00001 -0.00003 2.21785 A60 1.82084 0.00000 -0.00001 -0.00001 -0.00002 1.82082 A61 2.14356 0.00000 0.00012 -0.00002 0.00010 2.14366 A62 2.18731 0.00000 0.00000 -0.00005 -0.00005 2.18726 A63 1.82823 0.00000 -0.00004 0.00001 -0.00002 1.82820 A64 1.62872 0.00000 -0.00013 -0.00001 -0.00015 1.62857 A65 1.83358 0.00000 0.00001 0.00002 0.00003 1.83361 A66 1.27952 0.00000 -0.00001 0.00001 0.00000 1.27952 A67 1.62689 0.00000 -0.00008 0.00001 -0.00007 1.62682 A68 1.83605 0.00000 -0.00001 0.00002 0.00001 1.83606 A69 1.29032 0.00000 -0.00001 0.00001 0.00000 1.29032 A70 1.63062 0.00000 -0.00002 0.00001 -0.00001 1.63061 A71 1.84025 0.00000 -0.00001 -0.00002 -0.00003 1.84022 A72 1.28789 0.00000 0.00000 0.00001 0.00000 1.28790 A73 1.62426 0.00000 -0.00008 -0.00001 -0.00009 1.62417 A74 1.83520 0.00000 0.00002 -0.00001 0.00001 1.83521 A75 1.27888 0.00000 0.00000 0.00001 0.00001 1.27889 A76 2.24580 0.00000 0.00003 0.00001 0.00003 2.24584 A77 2.24360 0.00000 -0.00005 0.00000 -0.00004 2.24356 A78 1.76740 0.00000 0.00001 0.00000 0.00001 1.76741 A79 2.25815 0.00000 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0.00000 0.00003 0.00002 0.00005 2.59443 D61 -0.53183 0.00000 -0.00006 -0.00001 -0.00006 -0.53189 D62 3.03504 0.00000 -0.00015 0.00010 -0.00005 3.03498 D63 -1.12082 0.00000 -0.00011 0.00009 -0.00002 -1.12084 D64 0.93642 0.00000 -0.00010 0.00010 0.00000 0.93642 D65 0.98360 0.00000 -0.00020 0.00008 -0.00012 0.98348 D66 3.11093 0.00000 -0.00016 0.00007 -0.00009 3.11083 D67 -1.11502 0.00000 -0.00014 0.00007 -0.00007 -1.11508 D68 -1.11768 0.00000 -0.00014 0.00007 -0.00007 -1.11776 D69 1.00964 0.00000 -0.00010 0.00006 -0.00004 1.00960 D70 3.06689 0.00000 -0.00008 0.00006 -0.00002 3.06687 D71 -1.70156 0.00000 -0.00007 0.00001 -0.00006 -1.70162 D72 -0.43877 0.00000 -0.00010 0.00001 -0.00009 -0.43886 D73 1.50774 0.00000 0.00010 0.00001 0.00011 1.50785 D74 2.77053 0.00000 0.00007 0.00001 0.00008 2.77061 D75 1.68275 0.00000 0.00007 -0.00001 0.00007 1.68282 D76 0.41194 0.00000 0.00012 0.00000 0.00012 0.41206 D77 -1.52730 0.00000 -0.00010 -0.00001 -0.00011 -1.52741 D78 -2.79812 0.00000 -0.00006 0.00000 -0.00005 -2.79817 D79 2.96968 0.00000 -0.00048 0.00012 -0.00036 2.96932 D80 -0.18426 0.00000 -0.00049 0.00014 -0.00035 -0.18461 D81 0.81671 0.00000 -0.00051 0.00011 -0.00041 0.81631 D82 -2.33723 0.00000 -0.00053 0.00013 -0.00040 -2.33762 D83 -1.18512 0.00000 -0.00054 0.00013 -0.00041 -1.18553 D84 1.94412 0.00000 -0.00056 0.00015 -0.00040 1.94372 D85 -1.64890 0.00000 -0.00012 0.00002 -0.00009 -1.64899 D86 -0.36428 0.00000 -0.00016 0.00003 -0.00013 -0.36441 D87 1.47912 0.00000 0.00005 -0.00003 0.00002 1.47914 D88 2.76374 0.00000 0.00001 -0.00002 -0.00002 2.76372 D89 1.62600 0.00000 0.00008 -0.00006 0.00001 1.62602 D90 0.33072 0.00000 0.00011 -0.00008 0.00003 0.33075 D91 -1.50226 0.00000 -0.00009 -0.00001 -0.00009 -1.50236 D92 -2.79754 0.00000 -0.00005 -0.00002 -0.00008 -2.79762 D93 3.12307 0.00000 -0.00007 0.00002 -0.00005 3.12302 D94 -0.00685 0.00000 -0.00005 -0.00001 -0.00006 -0.00691 D95 -1.62856 0.00000 -0.00003 0.00002 -0.00002 -1.62858 D96 -0.33487 0.00000 -0.00004 0.00003 -0.00002 -0.33488 D97 1.50077 0.00000 0.00003 0.00004 0.00007 1.50084 D98 2.79446 0.00000 0.00002 0.00005 0.00007 2.79454 D99 1.65809 0.00000 0.00007 0.00002 0.00009 1.65818 D100 0.37535 0.00000 0.00009 0.00002 0.00011 0.37546 D101 -1.47104 0.00000 0.00000 0.00000 0.00000 -1.47104 D102 -2.75378 0.00000 0.00002 0.00000 0.00002 -2.75376 D103 -1.84721 0.00000 0.00003 -0.00006 -0.00003 -1.84725 D104 0.68415 0.00000 0.00019 -0.00013 0.00006 0.68420 D105 0.39979 0.00000 -0.00016 0.00014 -0.00002 0.39977 D106 2.93116 0.00000 -0.00001 0.00008 0.00007 2.93123 D107 1.82345 0.00000 -0.00007 0.00001 -0.00007 1.82338 D108 -0.72342 0.00000 -0.00024 0.00011 -0.00013 -0.72354 D109 -0.41214 0.00000 0.00017 -0.00015 0.00002 -0.41213 D110 -2.95901 0.00000 0.00000 -0.00005 -0.00005 -2.95905 D111 -1.79865 0.00000 0.00005 -0.00002 0.00003 -1.79862 D112 1.05118 0.00000 0.00001 0.00005 0.00005 1.05123 D113 0.08427 0.00000 0.00006 -0.00003 0.00003 0.08430 D114 2.93410 0.00000 0.00001 0.00003 0.00005 2.93415 D115 1.82468 0.00000 -0.00002 0.00003 0.00000 1.82468 D116 -0.94989 0.00000 0.00002 0.00000 0.00002 -0.94987 D117 -0.11019 0.00000 -0.00006 0.00001 -0.00005 -0.11024 D118 -2.88476 0.00000 -0.00002 -0.00001 -0.00003 -2.88479 D119 -1.81341 0.00000 0.00009 -0.00001 0.00008 -1.81333 D120 0.95592 0.00000 0.00009 -0.00004 0.00005 0.95597 D121 0.11657 0.00000 0.00001 -0.00001 0.00000 0.11657 D122 2.88591 0.00000 0.00000 -0.00004 -0.00004 2.88587 D123 1.80031 0.00000 -0.00007 0.00005 -0.00001 1.80030 D124 -1.04738 0.00000 -0.00002 0.00006 0.00003 -1.04734 D125 -0.08923 0.00000 -0.00001 0.00003 0.00002 -0.08921 D126 -2.93692 0.00000 0.00003 0.00003 0.00007 -2.93686 D127 -0.41474 0.00000 -0.00007 0.00009 0.00002 -0.41472 D128 2.23449 0.00000 0.00007 -0.00001 0.00005 2.23454 D129 -2.23965 0.00000 -0.00009 0.00009 0.00001 -2.23964 D130 0.40958 0.00000 0.00005 -0.00001 0.00004 0.40962 D131 0.20431 0.00000 0.00009 -0.00004 0.00005 0.20436 D132 1.74560 0.00000 -0.00004 -0.00004 -0.00008 1.74552 D133 0.42822 0.00000 0.00005 -0.00007 -0.00002 0.42821 D134 -2.22194 0.00000 -0.00006 -0.00002 -0.00008 -2.22202 D135 2.24299 0.00000 0.00006 -0.00007 -0.00001 2.24298 D136 -0.40718 0.00000 -0.00005 -0.00002 -0.00007 -0.40725 D137 -0.18256 0.00000 -0.00012 0.00001 -0.00011 -0.18267 D138 -1.74693 0.00000 0.00000 0.00003 0.00003 -1.74690 D139 -0.96628 0.00000 -0.00014 0.00008 -0.00006 -0.96634 D140 1.64468 0.00000 0.00004 0.00002 0.00005 1.64474 D141 0.98714 0.00000 0.00013 -0.00009 0.00004 0.98718 D142 -1.64590 0.00000 -0.00005 0.00000 -0.00005 -1.64595 D143 -0.59092 0.00000 0.00007 0.00001 0.00008 -0.59084 D144 2.24891 0.00000 0.00002 0.00002 0.00004 2.24894 D145 -2.41881 0.00000 0.00002 -0.00002 0.00000 -2.41881 D146 0.42102 0.00000 -0.00003 -0.00001 -0.00004 0.42098 D147 0.17081 0.00000 0.00022 -0.00002 0.00020 0.17102 D148 1.72354 0.00000 0.00007 -0.00004 0.00004 1.72358 D149 0.63213 0.00000 -0.00006 0.00003 -0.00004 0.63209 D150 -2.27803 0.00000 -0.00001 -0.00003 -0.00004 -2.27807 D151 2.46291 0.00000 -0.00005 0.00005 0.00000 2.46291 D152 -0.44724 0.00000 0.00000 -0.00001 -0.00001 -0.44725 D153 -0.15546 0.00000 -0.00009 0.00006 -0.00003 -0.15549 D154 -1.70846 0.00000 -0.00001 0.00005 0.00005 -1.70841 D155 -0.62597 0.00000 0.00002 -0.00004 -0.00002 -0.62599 D156 2.28348 0.00000 -0.00002 -0.00004 -0.00006 2.28342 D157 -2.46011 0.00000 0.00003 -0.00002 0.00001 -2.46010 D158 0.44934 0.00000 -0.00002 -0.00001 -0.00003 0.44932 D159 0.14964 0.00000 0.00008 -0.00002 0.00006 0.14970 D160 1.70475 0.00000 0.00006 0.00000 0.00006 1.70481 D161 0.58231 0.00000 -0.00002 0.00000 -0.00001 0.58230 D162 -2.25079 0.00000 0.00001 0.00004 0.00005 -2.25074 D163 2.41321 0.00000 0.00002 0.00000 0.00003 2.41324 D164 -0.41989 0.00000 0.00005 0.00004 0.00009 -0.41979 D165 -0.17612 0.00000 -0.00019 0.00000 -0.00019 -0.17631 D166 -1.72336 0.00000 -0.00010 0.00001 -0.00009 -1.72346 D167 -1.24956 0.00000 0.00005 -0.00004 0.00001 -1.24955 D168 1.66100 0.00000 0.00002 0.00001 0.00003 1.66103 D169 1.19267 0.00000 0.00003 0.00004 0.00007 1.19274 D170 -1.66119 0.00000 0.00004 0.00002 0.00006 -1.66114 D171 -1.19029 0.00000 -0.00008 -0.00001 -0.00009 -1.19038 D172 1.66162 0.00000 -0.00006 -0.00004 -0.00010 1.66152 D173 1.23704 0.00000 0.00001 0.00000 0.00000 1.23704 D174 -1.67118 0.00000 0.00003 0.00001 0.00004 -1.67114 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000995 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-1.047665D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.7411 -DE/DX = 0.0 ! ! R2 R(1,3) 6.4348 -DE/DX = 0.0 ! ! R3 R(1,11) 3.1177 -DE/DX = 0.0 ! ! R4 R(1,13) 2.934 -DE/DX = 0.0 ! ! R5 R(1,14) 2.9304 -DE/DX = 0.0 ! ! R6 R(2,4) 1.901 -DE/DX = 0.0 ! ! R7 R(3,5) 2.8934 -DE/DX = 0.0 ! ! R8 R(3,7) 2.8896 -DE/DX = 0.0 ! ! R9 R(3,9) 2.8911 -DE/DX = 0.0 ! ! R10 R(4,6) 1.5341 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0949 -DE/DX = 0.0 ! ! R12 R(4,17) 1.0926 -DE/DX = 0.0 ! ! R13 R(5,16) 2.8997 -DE/DX = 0.0 ! ! R14 R(5,18) 2.8952 -DE/DX = 0.0 ! ! R15 R(6,8) 1.5159 -DE/DX = 0.0 ! ! R16 R(6,19) 1.096 -DE/DX = 0.0 ! ! R17 R(6,21) 1.0984 -DE/DX = 0.0 ! ! R18 R(7,24) 2.8826 -DE/DX = 0.0 ! ! R19 R(7,25) 2.8889 -DE/DX = 0.0 ! ! R20 R(8,10) 1.3884 -DE/DX = 0.0 ! ! R21 R(8,12) 1.2396 -DE/DX = 0.0 ! ! R22 R(9,26) 2.8869 -DE/DX = 0.0 ! ! R23 R(9,27) 2.8837 -DE/DX = 0.0 ! ! R24 R(10,23) 0.9849 -DE/DX = 0.0 ! ! R25 R(11,20) 2.8735 -DE/DX = 0.0 ! ! R26 R(11,22) 2.8747 -DE/DX = 0.0 ! ! R27 R(13,28) 2.8717 -DE/DX = 0.0 ! ! R28 R(13,29) 2.8734 -DE/DX = 0.0 ! ! R29 R(14,30) 2.8683 -DE/DX = 0.0 ! ! R30 R(14,31) 2.8694 -DE/DX = 0.0 ! ! R31 R(16,22) 2.9326 -DE/DX = 0.0 ! ! R32 R(16,32) 2.8827 -DE/DX = 0.0 ! ! R33 R(18,20) 2.9419 -DE/DX = 0.0 ! ! R34 R(18,33) 2.8816 -DE/DX = 0.0 ! ! R35 R(20,35) 2.8643 -DE/DX = 0.0 ! ! R36 R(22,34) 2.8667 -DE/DX = 0.0 ! ! R37 R(24,29) 2.9504 -DE/DX = 0.0 ! ! R38 R(24,36) 2.8716 -DE/DX = 0.0 ! ! R39 R(25,28) 2.9521 -DE/DX = 0.0 ! ! R40 R(25,32) 2.8594 -DE/DX = 0.0 ! ! R41 R(26,31) 2.9547 -DE/DX = 0.0 ! ! R42 R(26,33) 2.861 -DE/DX = 0.0 ! ! R43 R(27,30) 2.9501 -DE/DX = 0.0 ! ! R44 R(27,36) 2.8713 -DE/DX = 0.0 ! ! R45 R(28,34) 2.9062 -DE/DX = 0.0 ! ! R46 R(29,37) 2.8912 -DE/DX = 0.0 ! ! R47 R(30,37) 2.8941 -DE/DX = 0.0 ! ! R48 R(31,35) 2.9056 -DE/DX = 0.0 ! ! A1 A(2,1,3) 144.407 -DE/DX = 0.0 ! ! A2 A(2,1,11) 68.0945 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.1789 -DE/DX = 0.0 ! ! A4 A(2,1,14) 106.2473 -DE/DX = 0.0 ! ! A5 A(3,1,11) 76.4518 -DE/DX = 0.0 ! ! A6 A(3,1,13) 86.0228 -DE/DX = 0.0 ! ! A7 A(3,1,14) 86.0822 -DE/DX = 0.0 ! ! A8 A(11,1,13) 114.6677 -DE/DX = 0.0 ! ! A9 A(11,1,14) 115.9015 -DE/DX = 0.0 ! ! A10 A(13,1,14) 125.0837 -DE/DX = 0.0 ! ! A11 A(1,2,4) 107.2363 -DE/DX = 0.0 ! ! A12 A(1,3,5) 71.3437 -DE/DX = 0.0 ! ! A13 A(1,3,7) 68.8645 -DE/DX = 0.0 ! ! A14 A(1,3,9) 68.7736 -DE/DX = 0.0 ! ! A15 A(5,3,7) 109.1731 -DE/DX = 0.0 ! ! A16 A(5,3,9) 109.0151 -DE/DX = 0.0 ! ! A17 A(7,3,9) 107.5929 -DE/DX = 0.0 ! ! A18 A(2,4,6) 110.6918 -DE/DX = 0.0 ! ! A19 A(2,4,15) 105.9423 -DE/DX = 0.0 ! ! A20 A(2,4,17) 109.3579 -DE/DX = 0.0 ! ! A21 A(6,4,15) 111.2951 -DE/DX = 0.0 ! ! A22 A(6,4,17) 111.6269 -DE/DX = 0.0 ! ! A23 A(15,4,17) 107.7203 -DE/DX = 0.0 ! ! A24 A(3,5,16) 126.872 -DE/DX = 0.0 ! ! A25 A(3,5,18) 127.71 -DE/DX = 0.0 ! ! A26 A(16,5,18) 105.2899 -DE/DX = 0.0 ! ! A27 A(4,6,8) 111.7792 -DE/DX = 0.0 ! ! A28 A(4,6,19) 111.3477 -DE/DX = 0.0 ! ! A29 A(4,6,21) 110.7518 -DE/DX = 0.0 ! ! A30 A(8,6,19) 108.7727 -DE/DX = 0.0 ! ! A31 A(8,6,21) 107.812 -DE/DX = 0.0 ! ! A32 A(19,6,21) 106.1519 -DE/DX = 0.0 ! ! A33 A(3,7,24) 129.3147 -DE/DX = 0.0 ! ! A34 A(3,7,25) 128.0363 -DE/DX = 0.0 ! ! A35 A(24,7,25) 102.644 -DE/DX = 0.0 ! ! A36 A(6,8,10) 111.1264 -DE/DX = 0.0 ! ! A37 A(6,8,12) 126.7988 -DE/DX = 0.0 ! ! A38 A(10,8,12) 122.0709 -DE/DX = 0.0 ! ! A39 A(3,9,26) 127.8921 -DE/DX = 0.0 ! ! A40 A(3,9,27) 129.051 -DE/DX = 0.0 ! ! A41 A(26,9,27) 103.0527 -DE/DX = 0.0 ! ! A42 A(8,10,23) 110.912 -DE/DX = 0.0 ! ! A43 A(1,11,20) 113.0544 -DE/DX = 0.0 ! ! A44 A(1,11,22) 114.2393 -DE/DX = 0.0 ! ! A45 A(20,11,22) 109.6591 -DE/DX = 0.0 ! ! A46 A(1,13,28) 106.9234 -DE/DX = 0.0 ! ! A47 A(1,13,29) 103.0098 -DE/DX = 0.0 ! ! A48 A(28,13,29) 102.2854 -DE/DX = 0.0 ! ! A49 A(1,14,30) 103.4672 -DE/DX = 0.0 ! ! A50 A(1,14,31) 106.5175 -DE/DX = 0.0 ! ! A51 A(30,14,31) 102.3156 -DE/DX = 0.0 ! ! A52 A(5,16,22) 92.9028 -DE/DX = 0.0 ! ! A53 A(5,16,32) 104.7457 -DE/DX = 0.0 ! ! A54 A(22,16,32) 72.2004 -DE/DX = 0.0 ! ! A55 A(5,18,20) 94.0178 -DE/DX = 0.0 ! ! A56 A(5,18,33) 104.5285 -DE/DX = 0.0 ! ! A57 A(20,18,33) 72.3663 -DE/DX = 0.0 ! ! A58 A(11,20,18) 121.1685 -DE/DX = 0.0 ! ! A59 A(11,20,35) 127.0754 -DE/DX = 0.0 ! ! A60 A(18,20,35) 104.3263 -DE/DX = 0.0 ! ! A61 A(11,22,16) 122.8169 -DE/DX = 0.0 ! ! A62 A(11,22,34) 125.3237 -DE/DX = 0.0 ! ! A63 A(16,22,34) 104.7498 -DE/DX = 0.0 ! ! A64 A(7,24,29) 93.3185 -DE/DX = 0.0 ! ! A65 A(7,24,36) 105.0565 -DE/DX = 0.0 ! ! A66 A(29,24,36) 73.311 -DE/DX = 0.0 ! ! A67 A(7,25,28) 93.2137 -DE/DX = 0.0 ! ! A68 A(7,25,32) 105.1977 -DE/DX = 0.0 ! ! A69 A(28,25,32) 73.9301 -DE/DX = 0.0 ! ! A70 A(9,26,31) 93.4278 -DE/DX = 0.0 ! ! A71 A(9,26,33) 105.4385 -DE/DX = 0.0 ! ! A72 A(31,26,33) 73.7907 -DE/DX = 0.0 ! ! A73 A(9,27,30) 93.0632 -DE/DX = 0.0 ! ! A74 A(9,27,36) 105.1491 -DE/DX = 0.0 ! ! A75 A(30,27,36) 73.2745 -DE/DX = 0.0 ! ! A76 A(13,28,25) 128.675 -DE/DX = 0.0 ! ! A77 A(13,28,34) 128.5489 -DE/DX = 0.0 ! ! A78 A(25,28,34) 101.2644 -DE/DX = 0.0 ! ! A79 A(13,29,24) 129.3825 -DE/DX = 0.0 ! ! A80 A(13,29,37) 125.9524 -DE/DX = 0.0 ! ! A81 A(24,29,37) 102.2101 -DE/DX = 0.0 ! ! A82 A(14,30,27) 129.8741 -DE/DX = 0.0 ! ! A83 A(14,30,37) 125.3396 -DE/DX = 0.0 ! ! A84 A(27,30,37) 102.2593 -DE/DX = 0.0 ! ! A85 A(14,31,26) 128.4531 -DE/DX = 0.0 ! ! A86 A(14,31,35) 128.8258 -DE/DX = 0.0 ! ! A87 A(26,31,35) 101.1889 -DE/DX = 0.0 ! ! A88 A(16,32,25) 136.8962 -DE/DX = 0.0 ! ! A89 A(18,33,26) 136.905 -DE/DX = 0.0 ! ! A90 A(22,34,28) 89.6619 -DE/DX = 0.0 ! ! A91 A(20,35,31) 89.6314 -DE/DX = 0.0 ! ! A92 A(24,36,27) 136.0134 -DE/DX = 0.0 ! ! A93 A(29,37,30) 89.5311 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -96.9938 -DE/DX = 0.0 ! ! D2 D(11,1,2,4) -91.6313 -DE/DX = 0.0 ! ! D3 D(13,1,2,4) 17.4324 -DE/DX = 0.0 ! ! D4 D(14,1,2,4) 156.4543 -DE/DX = 0.0 ! ! D5 D(2,1,3,5) 4.606 -DE/DX = 0.0 ! ! D6 D(2,1,3,7) 124.7489 -DE/DX = 0.0 ! ! D7 D(2,1,3,9) -115.3976 -DE/DX = 0.0 ! ! D8 D(11,1,3,5) -0.5111 -DE/DX = 0.0 ! ! D9 D(11,1,3,7) 119.6319 -DE/DX = 0.0 ! ! D10 D(11,1,3,9) -120.5146 -DE/DX = 0.0 ! ! D11 D(13,1,3,5) -117.0683 -DE/DX = 0.0 ! ! D12 D(13,1,3,7) 3.0746 -DE/DX = 0.0 ! ! D13 D(13,1,3,9) 122.9281 -DE/DX = 0.0 ! ! D14 D(14,1,3,5) 117.3212 -DE/DX = 0.0 ! ! D15 D(14,1,3,7) -122.5359 -DE/DX = 0.0 ! ! D16 D(14,1,3,9) -2.6824 -DE/DX = 0.0 ! ! D17 D(2,1,11,20) -112.8431 -DE/DX = 0.0 ! ! D18 D(2,1,11,22) 120.8155 -DE/DX = 0.0 ! ! D19 D(3,1,11,20) 63.9494 -DE/DX = 0.0 ! ! D20 D(3,1,11,22) -62.3919 -DE/DX = 0.0 ! ! D21 D(13,1,11,20) 143.0446 -DE/DX = 0.0 ! ! D22 D(13,1,11,22) 16.7032 -DE/DX = 0.0 ! ! D23 D(14,1,11,20) -14.7973 -DE/DX = 0.0 ! ! D24 D(14,1,11,22) -141.1387 -DE/DX = 0.0 ! ! D25 D(2,1,13,28) -96.1255 -DE/DX = 0.0 ! ! D26 D(2,1,13,29) 156.5026 -DE/DX = 0.0 ! ! D27 D(3,1,13,28) 51.7874 -DE/DX = 0.0 ! ! D28 D(3,1,13,29) -55.5846 -DE/DX = 0.0 ! ! D29 D(11,1,13,28) -21.3342 -DE/DX = 0.0 ! ! D30 D(11,1,13,29) -128.7061 -DE/DX = 0.0 ! ! D31 D(14,1,13,28) 134.1714 -DE/DX = 0.0 ! ! D32 D(14,1,13,29) 26.7994 -DE/DX = 0.0 ! ! D33 D(2,1,14,30) -158.826 -DE/DX = 0.0 ! ! D34 D(2,1,14,31) 93.7295 -DE/DX = 0.0 ! ! D35 D(3,1,14,30) 55.1754 -DE/DX = 0.0 ! ! D36 D(3,1,14,31) -52.2691 -DE/DX = 0.0 ! ! D37 D(11,1,14,30) 128.0604 -DE/DX = 0.0 ! ! D38 D(11,1,14,31) 20.6159 -DE/DX = 0.0 ! ! D39 D(13,1,14,30) -27.178 -DE/DX = 0.0 ! ! D40 D(13,1,14,31) -134.6225 -DE/DX = 0.0 ! ! D41 D(1,2,4,6) 142.1407 -DE/DX = 0.0 ! ! D42 D(1,2,4,15) -97.0864 -DE/DX = 0.0 ! ! D43 D(1,2,4,17) 18.7544 -DE/DX = 0.0 ! ! D44 D(1,3,5,16) 92.9814 -DE/DX = 0.0 ! ! D45 D(1,3,5,18) -91.7502 -DE/DX = 0.0 ! ! D46 D(7,3,5,16) 34.3351 -DE/DX = 0.0 ! ! D47 D(7,3,5,18) -150.3965 -DE/DX = 0.0 ! ! D48 D(9,3,5,16) 151.6126 -DE/DX = 0.0 ! ! D49 D(9,3,5,18) -33.119 -DE/DX = 0.0 ! ! D50 D(1,3,7,24) 88.146 -DE/DX = 0.0 ! ! D51 D(1,3,7,25) -90.8907 -DE/DX = 0.0 ! ! D52 D(5,3,7,24) 148.3099 -DE/DX = 0.0 ! ! D53 D(5,3,7,25) -30.7269 -DE/DX = 0.0 ! ! D54 D(9,3,7,24) 30.1372 -DE/DX = 0.0 ! ! D55 D(9,3,7,25) -148.8995 -DE/DX = 0.0 ! ! D56 D(1,3,9,26) 90.5821 -DE/DX = 0.0 ! ! D57 D(1,3,9,27) -88.5367 -DE/DX = 0.0 ! ! D58 D(5,3,9,26) 30.3728 -DE/DX = 0.0 ! ! D59 D(5,3,9,27) -148.746 -DE/DX = 0.0 ! ! D60 D(7,3,9,26) 148.6474 -DE/DX = 0.0 ! ! D61 D(7,3,9,27) -30.4715 -DE/DX = 0.0 ! ! D62 D(2,4,6,8) 173.8949 -DE/DX = 0.0 ! ! D63 D(2,4,6,19) -64.2183 -DE/DX = 0.0 ! ! D64 D(2,4,6,21) 53.653 -DE/DX = 0.0 ! ! D65 D(15,4,6,8) 56.3562 -DE/DX = 0.0 ! ! D66 D(15,4,6,19) 178.2429 -DE/DX = 0.0 ! ! D67 D(15,4,6,21) -63.8857 -DE/DX = 0.0 ! ! D68 D(17,4,6,8) -64.0384 -DE/DX = 0.0 ! ! D69 D(17,4,6,19) 57.8483 -DE/DX = 0.0 ! ! D70 D(17,4,6,21) 175.7197 -DE/DX = 0.0 ! ! D71 D(3,5,16,22) -97.4922 -DE/DX = 0.0 ! ! D72 D(3,5,16,32) -25.1397 -DE/DX = 0.0 ! ! D73 D(18,5,16,22) 86.387 -DE/DX = 0.0 ! ! D74 D(18,5,16,32) 158.7395 -DE/DX = 0.0 ! ! D75 D(3,5,18,20) 96.4146 -DE/DX = 0.0 ! ! D76 D(3,5,18,33) 23.6025 -DE/DX = 0.0 ! ! D77 D(16,5,18,20) -87.5081 -DE/DX = 0.0 ! ! D78 D(16,5,18,33) -160.3202 -DE/DX = 0.0 ! ! D79 D(4,6,8,10) 170.1502 -DE/DX = 0.0 ! ! D80 D(4,6,8,12) -10.5574 -DE/DX = 0.0 ! ! D81 D(19,6,8,10) 46.7943 -DE/DX = 0.0 ! ! D82 D(19,6,8,12) -133.9134 -DE/DX = 0.0 ! ! D83 D(21,6,8,10) -67.9024 -DE/DX = 0.0 ! ! D84 D(21,6,8,12) 111.3899 -DE/DX = 0.0 ! ! D85 D(3,7,24,29) -94.4751 -DE/DX = 0.0 ! ! D86 D(3,7,24,36) -20.8719 -DE/DX = 0.0 ! ! D87 D(25,7,24,29) 84.7473 -DE/DX = 0.0 ! ! D88 D(25,7,24,36) 158.3506 -DE/DX = 0.0 ! ! D89 D(3,7,25,28) 93.163 -DE/DX = 0.0 ! ! D90 D(3,7,25,32) 18.9488 -DE/DX = 0.0 ! ! D91 D(24,7,25,28) -86.0732 -DE/DX = 0.0 ! ! D92 D(24,7,25,32) -160.2874 -DE/DX = 0.0 ! ! D93 D(6,8,10,23) 178.9387 -DE/DX = 0.0 ! ! D94 D(12,8,10,23) -0.3927 -DE/DX = 0.0 ! ! D95 D(3,9,26,31) -93.3096 -DE/DX = 0.0 ! ! D96 D(3,9,26,33) -19.1866 -DE/DX = 0.0 ! ! D97 D(27,9,26,31) 85.988 -DE/DX = 0.0 ! ! D98 D(27,9,26,33) 160.111 -DE/DX = 0.0 ! ! D99 D(3,9,27,30) 95.0018 -DE/DX = 0.0 ! ! D100 D(3,9,27,36) 21.506 -DE/DX = 0.0 ! ! D101 D(26,9,27,30) -84.2844 -DE/DX = 0.0 ! ! D102 D(26,9,27,36) -157.7802 -DE/DX = 0.0 ! ! D103 D(1,11,20,18) -105.8376 -DE/DX = 0.0 ! ! D104 D(1,11,20,35) 39.1987 -DE/DX = 0.0 ! ! D105 D(22,11,20,18) 22.9065 -DE/DX = 0.0 ! ! D106 D(22,11,20,35) 167.9428 -DE/DX = 0.0 ! ! D107 D(1,11,22,16) 104.4758 -DE/DX = 0.0 ! ! D108 D(1,11,22,34) -41.4487 -DE/DX = 0.0 ! ! D109 D(20,11,22,16) -23.6141 -DE/DX = 0.0 ! ! D110 D(20,11,22,34) -169.5386 -DE/DX = 0.0 ! ! D111 D(1,13,28,25) -103.0549 -DE/DX = 0.0 ! ! D112 D(1,13,28,34) 60.228 -DE/DX = 0.0 ! ! D113 D(29,13,28,25) 4.8285 -DE/DX = 0.0 ! ! D114 D(29,13,28,34) 168.1115 -DE/DX = 0.0 ! ! D115 D(1,13,29,24) 104.5463 -DE/DX = 0.0 ! ! D116 D(1,13,29,37) -54.4248 -DE/DX = 0.0 ! ! D117 D(28,13,29,24) -6.3132 -DE/DX = 0.0 ! ! D118 D(28,13,29,37) -165.2843 -DE/DX = 0.0 ! ! D119 D(1,14,30,27) -103.901 -DE/DX = 0.0 ! ! D120 D(1,14,30,37) 54.7702 -DE/DX = 0.0 ! ! D121 D(31,14,30,27) 6.679 -DE/DX = 0.0 ! ! D122 D(31,14,30,37) 165.3502 -DE/DX = 0.0 ! ! D123 D(1,14,31,26) 103.1501 -DE/DX = 0.0 ! ! D124 D(1,14,31,35) -60.0104 -DE/DX = 0.0 ! ! D125 D(30,14,31,26) -5.1126 -DE/DX = 0.0 ! ! D126 D(30,14,31,35) -168.2732 -DE/DX = 0.0 ! ! D127 D(5,16,22,11) -23.7627 -DE/DX = 0.0 ! ! D128 D(5,16,22,34) 128.0267 -DE/DX = 0.0 ! ! D129 D(32,16,22,11) -128.3225 -DE/DX = 0.0 ! ! D130 D(32,16,22,34) 23.467 -DE/DX = 0.0 ! ! D131 D(5,16,32,25) 11.7063 -DE/DX = 0.0 ! ! D132 D(22,16,32,25) 100.0157 -DE/DX = 0.0 ! ! D133 D(5,18,20,11) 24.5354 -DE/DX = 0.0 ! ! D134 D(5,18,20,35) -127.3079 -DE/DX = 0.0 ! ! D135 D(33,18,20,11) 128.5136 -DE/DX = 0.0 ! ! D136 D(33,18,20,35) -23.3297 -DE/DX = 0.0 ! ! D137 D(5,18,33,26) -10.4599 -DE/DX = 0.0 ! ! D138 D(20,18,33,26) -100.0918 -DE/DX = 0.0 ! ! D139 D(11,20,35,31) -55.3639 -DE/DX = 0.0 ! ! D140 D(18,20,35,31) 94.2335 -DE/DX = 0.0 ! ! D141 D(11,22,34,28) 56.5589 -DE/DX = 0.0 ! ! D142 D(16,22,34,28) -94.3032 -DE/DX = 0.0 ! ! D143 D(7,24,29,13) -33.8574 -DE/DX = 0.0 ! ! D144 D(7,24,29,37) 128.8528 -DE/DX = 0.0 ! ! D145 D(36,24,29,13) -138.5875 -DE/DX = 0.0 ! ! D146 D(36,24,29,37) 24.1227 -DE/DX = 0.0 ! ! D147 D(7,24,36,27) 9.7869 -DE/DX = 0.0 ! ! D148 D(29,24,36,27) 98.7516 -DE/DX = 0.0 ! ! D149 D(7,25,28,13) 36.2181 -DE/DX = 0.0 ! ! D150 D(7,25,28,34) -130.5213 -DE/DX = 0.0 ! ! D151 D(32,25,28,13) 141.1142 -DE/DX = 0.0 ! ! D152 D(32,25,28,34) -25.6252 -DE/DX = 0.0 ! ! D153 D(7,25,32,16) -8.9074 -DE/DX = 0.0 ! ! D154 D(28,25,32,16) -97.8876 -DE/DX = 0.0 ! ! D155 D(9,26,31,14) -35.8656 -DE/DX = 0.0 ! ! D156 D(9,26,31,35) 130.8339 -DE/DX = 0.0 ! ! D157 D(33,26,31,14) -140.9539 -DE/DX = 0.0 ! ! D158 D(33,26,31,35) 25.7456 -DE/DX = 0.0 ! ! D159 D(9,26,33,18) 8.5739 -DE/DX = 0.0 ! ! D160 D(31,26,33,18) 97.675 -DE/DX = 0.0 ! ! D161 D(9,27,30,14) 33.3638 -DE/DX = 0.0 ! ! D162 D(9,27,30,37) -128.9608 -DE/DX = 0.0 ! ! D163 D(36,27,30,14) 138.2669 -DE/DX = 0.0 ! ! D164 D(36,27,30,37) -24.0577 -DE/DX = 0.0 ! ! D165 D(9,27,36,24) -10.0907 -DE/DX = 0.0 ! ! D166 D(30,27,36,24) -98.7413 -DE/DX = 0.0 ! ! D167 D(13,28,34,22) -71.5946 -DE/DX = 0.0 ! ! D168 D(25,28,34,22) 95.1685 -DE/DX = 0.0 ! ! D169 D(13,29,37,30) 68.3349 -DE/DX = 0.0 ! ! D170 D(24,29,37,30) -95.1794 -DE/DX = 0.0 ! ! D171 D(14,30,37,29) -68.1985 -DE/DX = 0.0 ! ! D172 D(27,30,37,29) 95.2036 -DE/DX = 0.0 ! ! D173 D(14,31,35,20) 70.8772 -DE/DX = 0.0 ! ! D174 D(26,31,35,20) -95.7517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.384971 -0.286952 -1.771562 2 16 0 -4.678406 -0.612034 -4.400026 3 52 0 -3.128758 0.129110 4.240343 4 6 0 -4.594910 1.119916 -5.179216 5 48 0 -0.886093 -0.022416 2.418508 6 6 0 -3.430225 1.211401 -6.173550 7 48 0 -4.741306 2.431557 3.570978 8 6 0 -3.429460 2.531384 -6.919012 9 48 0 -4.778033 -2.221138 3.901585 10 8 0 -2.258614 2.694126 -7.647300 11 52 0 -2.290395 -0.314126 -2.149317 12 8 0 -4.331410 3.381690 -6.924260 13 52 0 -6.538305 2.370137 -1.304798 14 52 0 -6.593907 -2.819685 -0.928269 15 1 0 -5.557257 1.271574 -5.678963 16 52 0 0.558842 2.202999 1.248841 17 1 0 -4.509111 1.869014 -4.388509 18 52 0 0.510859 -2.394888 1.523041 19 1 0 -2.464672 1.090574 -5.669256 20 48 0 -1.033140 -2.613995 -0.971574 21 1 0 -3.489387 0.405400 -6.917495 22 48 0 -0.970636 2.076150 -1.250103 23 1 0 -2.268688 3.544816 -8.143635 24 52 0 -7.586913 2.807693 3.835992 25 52 0 -3.876651 4.936835 2.421442 26 52 0 -3.948275 -4.870356 3.109519 27 52 0 -7.629154 -2.502597 4.229962 28 48 0 -4.414534 4.045729 -0.341110 29 48 0 -8.128254 1.979452 1.056494 30 48 0 -8.160705 -2.083252 1.358638 31 48 0 -4.489659 -4.376631 0.247129 32 48 0 -1.324206 4.385695 1.256427 33 48 0 -1.396678 -4.527999 1.861589 34 52 0 -1.922155 4.749141 -1.659933 35 52 0 -2.016104 -5.304288 -0.962725 36 48 0 -8.681181 0.155810 3.963967 37 52 0 -10.188546 -0.018844 1.404155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 S 2.741120 0.000000 3 Te 6.434797 8.809466 0.000000 4 C 3.770356 1.900989 9.584331 0.000000 5 Cd 6.153582 7.824430 2.893370 8.531451 0.000000 6 C 5.044165 2.833418 10.474322 1.534132 9.045351 7 Cd 6.028874 8.532544 2.889572 8.849165 4.713049 8 C 6.185732 4.217373 11.418956 2.525352 10.008990 9 Cd 6.024454 8.456707 2.891113 9.677661 4.709681 10 O 7.292821 5.227894 12.192314 3.745378 10.515888 11 Te 3.117666 3.295002 6.459650 4.067868 4.787712 12 O 6.412427 4.737298 11.690766 2.868838 10.523567 13 Te 2.933968 4.683268 6.884461 4.511203 7.178775 14 Te 2.930427 4.538277 6.886015 6.130823 7.183646 15 H 4.210281 2.440499 10.275965 1.094925 9.437331 16 Te 7.116995 8.201395 5.181553 8.309882 2.899729 17 H 3.501961 2.486844 8.910092 1.092578 7.939726 18 Te 7.075212 8.074018 5.196259 9.129237 2.895162 19 H 5.061397 3.067644 9.978255 2.186072 8.315202 20 Cd 4.999355 5.389815 6.251425 6.658269 4.269726 21 H 5.527496 2.964218 11.167083 2.180441 9.701604 22 Cd 5.034136 5.558409 6.212363 5.430255 4.227272 23 H 8.062070 6.091038 12.875157 4.480985 11.233680 24 Te 6.772742 9.380082 5.216652 9.647520 7.410787 25 Te 6.866168 8.829790 5.194417 8.535501 5.791167 26 Te 6.848112 8.663698 5.190860 10.247176 5.775550 27 Te 6.779655 9.314389 5.213402 10.529096 7.409557 28 Cd 4.664769 6.183784 6.163022 5.656870 6.051049 29 Cd 4.545337 6.956354 6.209318 7.218546 7.636193 30 Cd 4.552970 6.888621 6.206389 8.106708 7.634812 31 Cd 4.647814 5.983633 6.172481 7.724528 6.054731 32 Cd 6.891455 8.259747 5.502606 7.923403 4.579717 33 Cd 6.862416 8.081606 5.508833 9.576041 4.568494 34 Te 6.112756 6.621724 7.590378 5.718413 6.361985 35 Te 6.097307 6.396885 7.604718 8.105519 6.372428 36 Cd 6.630032 9.304202 5.559362 10.061059 7.948812 37 Te 5.764667 8.025087 7.609630 8.713570 9.357593 6 7 8 9 10 6 C 0.000000 7 Cd 9.907751 0.000000 8 C 1.515938 10.572170 0.000000 9 Cd 10.728805 4.664571 11.894975 0.000000 10 O 2.396473 11.492713 1.388441 12.801720 0.000000 11 Te 4.452067 6.802023 5.669601 6.814577 6.267249 12 O 2.466952 10.546126 1.239582 12.197953 2.300438 13 Te 5.891313 5.196746 6.419526 7.161340 7.658202 14 Te 7.332906 7.158973 8.633461 5.194531 9.712994 15 H 2.184606 9.358030 2.766291 10.227078 4.096225 16 Te 8.484564 5.791039 9.095505 7.422417 9.344549 17 H 2.186966 7.982719 2.829810 9.248098 4.045401 18 Te 9.368831 7.421176 10.538620 5.801728 10.847267 19 H 1.095995 9.610578 2.137437 10.388459 2.554701 20 Cd 6.887687 7.735817 8.221271 6.158428 8.616453 21 H 1.098449 10.755494 2.126828 11.207667 2.699201 22 Cd 5.571149 6.130830 6.195932 7.713808 6.554763 23 H 3.267296 12.024364 1.968282 13.587875 0.984948 24 Te 10.955233 2.882566 11.533901 5.760491 12.659765 25 Te 9.378276 2.888855 9.655582 7.364774 10.441617 26 Te 11.109974 7.359332 12.475029 2.886905 13.258412 27 Te 11.817692 5.754980 12.933600 2.883738 14.032747 28 Cd 6.558935 4.244616 6.821466 7.576689 7.736616 29 Cd 8.656496 4.242457 9.273187 6.079760 10.522332 30 Cd 9.485043 6.080315 10.592404 4.234155 11.779853 31 Cd 8.577507 7.580417 10.009908 4.252571 10.830290 32 Cd 8.349612 4.566440 8.643400 7.910500 9.111031 33 Cd 10.081642 7.908474 11.448408 4.573484 11.971675 34 Te 5.929808 6.378184 5.903247 9.363296 6.339153 35 Te 8.462071 9.371472 9.943474 6.387142 10.426743 36 Cd 11.465429 4.566846 12.315160 4.570376 13.509772 37 Te 10.227903 6.353897 11.021071 6.353024 12.335836 11 12 13 14 15 11 Te 0.000000 12 O 6.373765 0.000000 13 Te 5.095412 6.121435 0.000000 14 Te 5.127280 8.917838 5.203759 0.000000 15 H 5.064112 2.739718 4.615475 6.354693 0.000000 16 Te 5.099172 9.597055 7.544436 9.007163 9.288094 17 H 3.834421 2.958006 3.725322 6.188984 1.766583 18 Te 5.065847 11.321365 8.966206 7.527754 10.106129 19 H 3.793880 3.210756 6.105756 7.403895 3.097893 20 Cd 2.873529 9.069801 7.433670 5.564739 7.597684 21 H 4.968986 3.093113 6.682698 7.477301 2.561309 22 Cd 2.874678 6.722744 5.575693 7.462838 6.426448 23 H 7.129078 2.401730 8.147342 10.548738 4.696480 24 Te 8.580372 11.256588 5.264861 7.439867 9.849544 25 Te 7.140074 9.485116 5.249496 8.875114 9.048488 26 Te 7.152842 12.996914 8.866746 5.244841 10.842026 27 Te 8.601567 13.035207 7.454331 5.270639 10.803884 28 Cd 5.175898 6.617077 2.871708 7.226917 6.123269 29 Cd 7.044028 8.948448 2.873373 5.415276 7.244135 30 Cd 7.063717 10.636516 5.436796 2.868298 8.219526 31 Cd 5.204197 10.566239 7.219717 2.869408 8.255940 32 Cd 5.883956 8.773536 6.148916 9.190220 8.701500 33 Cd 5.885816 12.180598 9.167694 6.141078 10.382937 34 Te 5.100174 5.948745 5.205249 8.924557 6.438948 35 Te 5.136629 10.786415 8.914265 5.208716 8.833155 36 Cd 8.856367 12.160604 6.103692 6.094609 10.197545 37 Te 8.665745 10.734624 5.135164 5.119213 8.560640 16 17 18 19 20 16 Te 0.000000 17 H 7.587847 0.000000 18 Te 4.606306 8.850276 0.000000 19 H 7.631461 2.534958 8.528269 0.000000 20 Cd 5.537877 6.622325 2.941946 6.151531 0.000000 21 H 9.290240 3.094797 9.751217 1.754310 7.106608 22 Cd 2.932595 4.734269 5.465834 4.767853 4.698825 23 H 9.900202 4.682817 11.681207 3.490596 9.533939 24 Te 8.568100 8.831557 9.899016 10.933233 9.770329 25 Te 5.340642 7.495797 8.591365 9.069003 8.752895 26 Te 8.591192 10.097230 5.341230 10.714507 5.499500 27 Te 9.903181 10.154984 8.578977 11.729334 8.400940 28 Cd 5.536973 4.596572 8.319622 6.397190 7.495548 29 Cd 8.692101 6.538994 9.694679 8.837532 8.692150 30 Cd 9.716713 7.873007 8.678720 9.586931 7.517563 31 Cd 8.353582 7.778020 5.528150 8.306294 4.066896 32 Cd 2.882723 6.952885 7.029570 7.753939 7.351487 33 Cd 7.036040 9.469569 2.881575 9.456353 3.438369 34 Te 4.593382 4.736307 8.190729 5.454733 7.448488 35 Te 8.238977 8.331107 4.585759 7.952793 2.864258 36 Cd 9.845859 9.492370 9.846715 11.502945 9.514406 37 Te 10.975749 8.329162 10.960702 10.531959 9.808178 21 22 23 24 25 21 H 0.000000 22 Cd 6.422993 0.000000 23 H 3.584614 7.166778 0.000000 24 Te 11.755773 8.377268 13.127769 0.000000 25 Te 10.387474 5.487138 10.777018 4.505578 0.000000 26 Te 11.339541 8.725055 14.151664 8.527595 9.831560 27 Te 12.241728 9.763805 14.778758 5.325052 8.526264 28 Cd 7.573422 4.070127 8.107709 5.389332 2.952132 29 Cd 9.358484 7.520720 11.019403 2.950363 5.355868 30 Cd 9.823898 8.706506 12.517355 5.512519 8.292424 31 Cd 8.671805 7.500907 11.751040 8.607406 9.583532 32 Cd 9.345788 3.426616 9.484740 6.954548 2.859369 33 Cd 10.285435 7.312929 12.885467 9.799472 9.800347 34 Te 6.997589 2.866745 6.603702 8.127969 4.529117 35 Te 8.380357 7.459656 11.398943 10.948326 10.945083 36 Cd 12.059155 9.504038 14.113803 2.871635 6.951338 37 Te 10.691518 9.818550 12.906746 4.546607 8.089106 26 27 28 29 30 26 Te 0.000000 27 Te 4.517803 0.000000 28 Cd 9.571876 8.608662 0.000000 29 Cd 8.282934 5.514414 4.473759 0.000000 30 Cd 5.345849 2.950068 7.381555 4.074053 0.000000 31 Cd 2.954681 5.406607 8.443212 7.368462 4.468962 32 Cd 9.797660 9.800145 3.495401 7.219768 9.412515 33 Cd 2.860976 6.968157 9.352441 9.397298 7.209841 34 Te 10.926461 10.947529 2.906206 7.318867 9.732054 35 Te 4.528218 8.143698 9.672730 9.720519 7.315731 36 Cd 6.956495 2.871348 7.202044 3.476320 3.474483 37 Te 8.086187 4.550242 7.273645 2.891168 2.894131 31 32 33 34 35 31 Cd 0.000000 32 Cd 9.371079 0.000000 33 Cd 3.492267 8.934507 0.000000 34 Te 9.669989 2.999132 9.936930 0.000000 35 Te 2.905644 9.964895 2.993838 10.078014 0.000000 36 Cd 7.206023 8.907737 8.911905 9.920251 9.925131 37 Te 7.266797 9.899409 9.891343 10.022750 10.016329 36 37 36 Cd 0.000000 37 Te 2.975784 0.000000 Stoichiometry C3H5Cd13O2STe13(2) Framework group C1[X(C3H5Cd13O2STe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.226338 -0.158034 2.907323 2 16 0 1.631577 0.939914 4.989041 3 52 0 -0.710113 0.041503 -3.455841 4 6 0 3.116597 -0.197397 5.328156 5 48 0 1.434512 1.861733 -2.778398 6 6 0 4.358542 0.626592 5.691717 7 48 0 -0.002573 -2.622916 -2.589883 8 6 0 5.516712 -0.256959 6.111296 9 48 0 -3.096139 0.821680 -2.021708 10 8 0 6.690348 0.476305 6.223861 11 52 0 2.360164 1.888830 1.918901 12 8 0 5.475033 -1.472926 6.348468 13 52 0 0.951463 -2.972594 2.506557 14 52 0 -2.512036 0.859163 3.139742 15 1 0 2.814591 -0.847674 6.155677 16 52 0 4.274665 1.277062 -2.767460 17 1 0 3.294607 -0.830457 4.455646 18 52 0 1.233148 4.681691 -2.154497 19 1 0 4.679982 1.254897 4.853198 20 48 0 1.202710 4.247419 0.755061 21 1 0 4.141274 1.312466 6.521755 22 48 0 4.313436 0.782919 0.122944 23 1 0 7.436975 -0.097404 6.512877 24 52 0 -1.707772 -4.758043 -1.671887 25 52 0 2.632475 -3.791433 -2.398635 26 52 0 -3.880722 3.474297 -1.195709 27 52 0 -5.246098 -0.829355 -1.037990 28 48 0 2.942792 -3.036473 0.438410 29 48 0 -1.352702 -4.050230 1.170219 30 48 0 -4.060151 -1.044735 1.654600 31 48 0 -2.658258 3.195044 1.479686 32 48 0 4.435616 -1.572563 -2.362710 33 48 0 -1.480017 5.029621 -1.248317 34 52 0 5.563657 -1.781006 0.408367 35 52 0 -1.122653 5.655342 1.657510 36 48 0 -4.132788 -3.468218 -0.834072 37 52 0 -4.083103 -3.902817 2.109386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0109325 0.0105788 0.0082175 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. 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virt. eigenvalues -- -0.11821 -0.09829 -0.09185 -0.09047 -0.08783 Alpha virt. eigenvalues -- -0.08392 -0.08354 -0.08031 -0.07771 -0.06896 Alpha virt. eigenvalues -- -0.06791 -0.06644 -0.06552 -0.06500 -0.05900 Alpha virt. eigenvalues -- -0.05783 -0.03492 -0.03396 -0.03057 -0.02889 Alpha virt. eigenvalues -- -0.01762 -0.01629 -0.01327 -0.01131 -0.00985 Alpha virt. eigenvalues -- -0.00807 -0.00413 -0.00035 0.00130 0.00701 Alpha virt. eigenvalues -- 0.00944 0.01564 0.01650 0.02145 0.02414 Alpha virt. eigenvalues -- 0.02603 0.03250 0.03692 0.04774 0.04898 Alpha virt. eigenvalues -- 0.04986 0.05478 0.05806 0.05861 0.06063 Alpha virt. eigenvalues -- 0.07008 0.07171 0.07587 0.08082 0.08309 Alpha virt. eigenvalues -- 0.08945 0.09612 0.09833 0.10381 0.10635 Alpha virt. eigenvalues -- 0.11130 0.12349 0.12476 0.12981 0.13214 Alpha virt. eigenvalues -- 0.13354 0.13535 0.14164 0.14204 0.14483 Alpha virt. eigenvalues -- 0.14545 0.14784 0.14953 0.15194 0.15639 Alpha virt. eigenvalues -- 0.15839 0.16016 0.16200 0.16273 0.16647 Alpha virt. eigenvalues -- 0.16710 0.17141 0.17390 0.17601 0.17667 Alpha virt. eigenvalues -- 0.18315 0.18450 0.19423 0.19664 0.19927 Alpha virt. eigenvalues -- 0.20198 0.20564 0.20884 0.21364 0.21876 Alpha virt. eigenvalues -- 0.22238 0.22501 0.22894 0.23216 0.23705 Alpha virt. eigenvalues -- 0.23971 0.24330 0.25021 0.25359 0.26268 Alpha virt. eigenvalues -- 0.26495 0.27430 0.29831 0.31192 0.31904 Alpha virt. eigenvalues -- 0.34944 0.35698 0.36611 0.37158 0.37389 Alpha virt. eigenvalues -- 0.37910 0.38556 0.38797 0.39127 0.39823 Alpha virt. eigenvalues -- 0.40168 0.41103 0.41566 0.41682 0.42432 Alpha virt. eigenvalues -- 0.42583 0.42978 0.43324 0.43541 0.43889 Alpha virt. eigenvalues -- 0.44414 0.44954 0.45155 0.45478 0.45660 Alpha virt. eigenvalues -- 0.46127 0.46656 0.46851 0.47554 0.47845 Alpha virt. eigenvalues -- 0.47946 0.48412 0.48606 0.49087 0.49394 Alpha virt. eigenvalues -- 0.49774 0.50327 0.50588 0.50932 0.51249 Alpha virt. eigenvalues -- 0.51436 0.51803 0.52037 0.52506 0.52748 Alpha virt. eigenvalues -- 0.53065 0.53237 0.53531 0.54061 0.54163 Alpha virt. eigenvalues -- 0.54691 0.55015 0.55234 0.55893 0.56461 Alpha virt. eigenvalues -- 0.56627 0.57197 0.57586 0.58137 0.58307 Alpha virt. eigenvalues -- 0.58675 0.58872 0.59073 0.59656 0.59959 Alpha virt. eigenvalues -- 0.60360 0.60453 0.60632 0.60962 0.61379 Alpha virt. eigenvalues -- 0.61746 0.61969 0.62278 0.62360 0.62772 Alpha virt. eigenvalues -- 0.63199 0.63448 0.63697 0.63957 0.64088 Alpha virt. eigenvalues -- 0.64153 0.64525 0.64680 0.64844 0.65170 Alpha virt. eigenvalues -- 0.65557 0.65794 0.66133 0.66281 0.66407 Alpha virt. eigenvalues -- 0.66565 0.66952 0.67030 0.67052 0.67287 Alpha virt. eigenvalues -- 0.67329 0.67752 0.67882 0.68426 0.68620 Alpha virt. eigenvalues -- 0.69223 0.69352 0.69910 0.70940 0.71351 Alpha virt. eigenvalues -- 0.71588 0.72018 0.72894 0.73259 0.73555 Alpha virt. eigenvalues -- 0.73999 0.75819 0.76501 0.76737 0.76967 Alpha virt. eigenvalues -- 0.78001 0.81657 0.83548 0.86983 0.90115 Alpha virt. eigenvalues -- 0.99929 1.07917 1.12350 1.15891 1.17173 Alpha virt. eigenvalues -- 1.19626 1.50694 1.73650 1.86230 4.55286 Alpha virt. eigenvalues -- 5.35355 5.40134 5.58795 5.93584 5.96639 Alpha virt. eigenvalues -- 6.35749 6.36539 6.38627 6.43892 6.74185 Alpha virt. eigenvalues -- 6.76187 6.79357 10.24192 15.07084 15.14031 Alpha virt. eigenvalues -- 15.32960 15.37351 15.39372 15.41347 15.42633 Alpha virt. eigenvalues -- 15.45220 15.54810 15.55925 15.61011 15.61159 Alpha virt. eigenvalues -- 15.64146 Beta occ. eigenvalues -- -19.20393 -19.16455 -10.36151 -10.24150 -10.22956 Beta occ. eigenvalues -- -1.12882 -1.04370 -0.82841 -0.73915 -0.68511 Beta occ. eigenvalues -- -0.68438 -0.68186 -0.68146 -0.68096 -0.68047 Beta occ. eigenvalues -- -0.68046 -0.68022 -0.67941 -0.67883 -0.67766 Beta occ. eigenvalues -- -0.67716 -0.67611 -0.67563 -0.67529 -0.67485 Beta occ. eigenvalues -- -0.67454 -0.67377 -0.67342 -0.67316 -0.67314 Beta occ. eigenvalues -- -0.67276 -0.67265 -0.67251 -0.67240 -0.67232 Beta occ. eigenvalues -- -0.67196 -0.67194 -0.67181 -0.67158 -0.67130 Beta occ. eigenvalues -- -0.67123 -0.67109 -0.67088 -0.67061 -0.67043 Beta occ. eigenvalues -- -0.67041 -0.67023 -0.67016 -0.66995 -0.66985 Beta occ. eigenvalues -- -0.66971 -0.66955 -0.66946 -0.66934 -0.66923 Beta occ. eigenvalues -- -0.66910 -0.66906 -0.66898 -0.66876 -0.66859 Beta occ. eigenvalues -- -0.66858 -0.66792 -0.66791 -0.66767 -0.66748 Beta occ. eigenvalues -- -0.66723 -0.66713 -0.66689 -0.66673 -0.66654 Beta occ. eigenvalues -- -0.66611 -0.66591 -0.66433 -0.66411 -0.64367 Beta occ. eigenvalues -- -0.60383 -0.60030 -0.59711 -0.59651 -0.59262 Beta occ. eigenvalues -- -0.59023 -0.58959 -0.58852 -0.58690 -0.58622 Beta occ. eigenvalues -- -0.58158 -0.57518 -0.57336 -0.57059 -0.51725 Beta occ. eigenvalues -- -0.50650 -0.48592 -0.44900 -0.41998 -0.40631 Beta occ. eigenvalues -- -0.38692 -0.36873 -0.34412 -0.34296 -0.34245 Beta occ. eigenvalues -- -0.34017 -0.33774 -0.33666 -0.33356 -0.33150 Beta occ. eigenvalues -- -0.32590 -0.32402 -0.31888 -0.31744 -0.31609 Beta occ. eigenvalues -- -0.30076 -0.29819 -0.28929 -0.28735 -0.27179 Beta occ. eigenvalues -- -0.27135 -0.26642 -0.26522 -0.26427 -0.26238 Beta occ. eigenvalues -- -0.25620 -0.25600 -0.25331 -0.25239 -0.25087 Beta occ. eigenvalues -- -0.25022 -0.24924 -0.24783 -0.24644 -0.24496 Beta occ. eigenvalues -- -0.24410 -0.24280 -0.24258 -0.24021 -0.23929 Beta occ. eigenvalues -- -0.23631 -0.23440 -0.23045 -0.22806 Beta virt. eigenvalues -- -0.16593 -0.11742 -0.09777 -0.09167 -0.08964 Beta virt. eigenvalues -- -0.08762 -0.08333 -0.08248 -0.08003 -0.07744 Beta virt. eigenvalues -- -0.06887 -0.06703 -0.06634 -0.06545 -0.06474 Beta virt. eigenvalues -- -0.05853 -0.05718 -0.03476 -0.03360 -0.03050 Beta virt. eigenvalues -- -0.02886 -0.01736 -0.01588 -0.01323 -0.01115 Beta virt. eigenvalues -- -0.00978 -0.00751 -0.00361 0.00021 0.00182 Beta virt. eigenvalues -- 0.00803 0.01116 0.01593 0.01696 0.02207 Beta virt. eigenvalues -- 0.02469 0.02648 0.03262 0.03759 0.04787 Beta virt. eigenvalues -- 0.04962 0.05019 0.05517 0.05856 0.05915 Beta virt. eigenvalues -- 0.06141 0.07041 0.07184 0.07608 0.08099 Beta virt. eigenvalues -- 0.08316 0.08963 0.09627 0.09874 0.10390 Beta virt. eigenvalues -- 0.10679 0.11167 0.12360 0.12492 0.12991 Beta virt. eigenvalues -- 0.13222 0.13358 0.13566 0.14189 0.14225 Beta virt. eigenvalues -- 0.14491 0.14568 0.14816 0.14969 0.15207 Beta virt. eigenvalues -- 0.15652 0.15843 0.16025 0.16221 0.16294 Beta virt. eigenvalues -- 0.16661 0.16734 0.17154 0.17395 0.17614 Beta virt. eigenvalues -- 0.17690 0.18337 0.18490 0.19439 0.19689 Beta virt. eigenvalues -- 0.19947 0.20247 0.20601 0.20928 0.21377 Beta virt. eigenvalues -- 0.21907 0.22270 0.22527 0.22909 0.23230 Beta virt. eigenvalues -- 0.23746 0.24009 0.24397 0.25044 0.25388 Beta virt. eigenvalues -- 0.26303 0.26506 0.27539 0.29905 0.31205 Beta virt. eigenvalues -- 0.31992 0.35008 0.35784 0.36666 0.37179 Beta virt. eigenvalues -- 0.37422 0.37964 0.38573 0.38817 0.39169 Beta virt. eigenvalues -- 0.39869 0.40217 0.41119 0.41570 0.41712 Beta virt. eigenvalues -- 0.42485 0.42608 0.42992 0.43364 0.43576 Beta virt. eigenvalues -- 0.43952 0.44445 0.44992 0.45196 0.45570 Beta virt. eigenvalues -- 0.45724 0.46200 0.46676 0.46864 0.47587 Beta virt. eigenvalues -- 0.47870 0.47953 0.48506 0.48629 0.49110 Beta virt. eigenvalues -- 0.49433 0.49803 0.50380 0.50677 0.50990 Beta virt. eigenvalues -- 0.51270 0.51476 0.51887 0.52059 0.52559 Beta virt. eigenvalues -- 0.52813 0.53105 0.53397 0.53588 0.54091 Beta virt. eigenvalues -- 0.54226 0.54806 0.55082 0.55298 0.56033 Beta virt. eigenvalues -- 0.56581 0.56761 0.57246 0.57675 0.58159 Beta virt. eigenvalues -- 0.58358 0.58682 0.58926 0.59101 0.59841 Beta virt. eigenvalues -- 0.59964 0.60380 0.60466 0.60650 0.61041 Beta virt. eigenvalues -- 0.61412 0.61760 0.61996 0.62326 0.62465 Beta virt. eigenvalues -- 0.62782 0.63249 0.63569 0.63783 0.63962 Beta virt. eigenvalues -- 0.64159 0.64235 0.64612 0.64767 0.64951 Beta virt. eigenvalues -- 0.65196 0.65589 0.65898 0.66146 0.66344 Beta virt. eigenvalues -- 0.66445 0.66708 0.66988 0.67073 0.67087 Beta virt. eigenvalues -- 0.67326 0.67403 0.67807 0.67959 0.68471 Beta virt. eigenvalues -- 0.68714 0.69280 0.69365 0.69942 0.70946 Beta virt. eigenvalues -- 0.71370 0.71604 0.72034 0.72952 0.73285 Beta virt. eigenvalues -- 0.73698 0.74046 0.75956 0.76552 0.76793 Beta virt. eigenvalues -- 0.76971 0.78242 0.81752 0.83574 0.87051 Beta virt. eigenvalues -- 0.90149 0.99936 1.08086 1.12397 1.16021 Beta virt. eigenvalues -- 1.17218 1.19788 1.50768 1.73654 1.86234 Beta virt. eigenvalues -- 4.55297 5.35358 5.40138 5.58801 5.93592 Beta virt. eigenvalues -- 5.96646 6.35752 6.36540 6.38627 6.43900 Beta virt. eigenvalues -- 6.74188 6.76194 6.79359 10.24265 15.07051 Beta virt. eigenvalues -- 15.14017 15.32958 15.37351 15.39371 15.41343 Beta virt. eigenvalues -- 15.42633 15.45212 15.54809 15.55921 15.61009 Beta virt. eigenvalues -- 15.61158 15.64147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cd 10.947679 0.164301 0.001874 -0.014243 0.000276 -0.001253 2 S 0.164301 5.847062 0.000000 0.228924 -0.000018 -0.070983 3 Te 0.001874 0.000000 5.791757 0.000000 0.236542 0.000000 4 C -0.014243 0.228924 0.000000 5.661316 -0.000003 0.153078 5 Cd 0.000276 -0.000018 0.236542 -0.000003 11.072144 0.000002 6 C -0.001253 -0.070983 0.000000 0.153078 0.000002 5.617231 7 Cd -0.000811 -0.000021 0.234166 -0.000002 -0.019394 0.000000 8 C -0.000978 0.007298 0.000000 -0.039446 0.000000 0.139533 9 Cd -0.001267 -0.000016 0.232839 0.000000 -0.019585 0.000000 10 O 0.000057 -0.000046 0.000000 0.004097 0.000000 -0.080988 11 Te 0.121787 -0.025323 -0.000238 -0.003843 -0.000777 -0.004925 12 O 0.000378 0.000107 0.000000 0.015901 0.000000 -0.077311 13 Te 0.225576 -0.008392 -0.000049 -0.002477 -0.000131 0.000116 14 Te 0.229534 -0.008286 -0.000047 0.000034 -0.000144 -0.000005 15 H 0.002175 -0.045965 0.000000 0.357555 0.000000 -0.032474 16 Te -0.000617 0.000001 -0.011418 0.000000 0.242704 0.000000 17 H 0.001979 -0.050033 0.000000 0.345278 0.000004 -0.028666 18 Te -0.000733 0.000001 -0.011171 0.000000 0.246786 0.000000 19 H 0.000603 -0.000832 0.000000 -0.039825 0.000001 0.364764 20 Cd -0.012466 0.001494 -0.000875 -0.000031 -0.028058 -0.000043 21 H 0.000585 0.001901 0.000000 -0.039843 0.000000 0.374117 22 Cd -0.012475 -0.000145 -0.000982 -0.000142 -0.030145 0.001033 23 H -0.000005 0.000003 0.000000 -0.000460 0.000000 0.007452 24 Te -0.001813 0.000000 -0.010847 0.000000 -0.000699 0.000000 25 Te -0.001227 0.000000 -0.011361 0.000000 -0.004279 0.000000 26 Te -0.001665 0.000000 -0.011428 0.000000 -0.004335 0.000000 27 Te -0.002194 0.000000 -0.010901 0.000000 -0.000710 0.000000 28 Cd -0.019192 -0.001384 -0.000921 0.000805 -0.001889 -0.000202 29 Cd -0.022924 -0.000541 -0.001025 -0.000008 0.000121 -0.000008 30 Cd -0.022229 -0.000263 -0.001043 -0.000013 0.000104 -0.000003 31 Cd -0.016866 -0.000243 -0.000984 0.000022 -0.001787 -0.000013 32 Cd -0.000704 -0.000016 -0.003556 -0.000001 -0.023464 0.000010 33 Cd -0.000875 -0.000013 -0.003583 0.000000 -0.024144 0.000000 34 Te -0.002755 0.000016 0.000020 -0.000167 -0.002244 0.000045 35 Te -0.002606 0.000001 0.000019 0.000000 -0.002193 0.000000 36 Cd -0.001373 -0.000002 -0.003604 0.000000 -0.000156 0.000000 37 Te -0.003838 0.000000 0.000020 0.000000 0.000006 0.000000 7 8 9 10 11 12 1 Cd -0.000811 -0.000978 -0.001267 0.000057 0.121787 0.000378 2 S -0.000021 0.007298 -0.000016 -0.000046 -0.025323 0.000107 3 Te 0.234166 0.000000 0.232839 0.000000 -0.000238 0.000000 4 C -0.000002 -0.039446 0.000000 0.004097 -0.003843 0.015901 5 Cd -0.019394 0.000000 -0.019585 0.000000 -0.000777 0.000000 6 C 0.000000 0.139533 0.000000 -0.080988 -0.004925 -0.077311 7 Cd 11.084540 0.000000 -0.020806 0.000000 0.000238 0.000000 8 C 0.000000 4.789079 0.000000 0.292327 -0.000020 0.651010 9 Cd -0.020806 0.000000 11.084213 0.000000 0.000217 0.000000 10 O 0.000000 0.292327 0.000000 8.060542 -0.000003 -0.083140 11 Te 0.000238 -0.000020 0.000217 -0.000003 5.934087 -0.000003 12 O 0.000000 0.651010 0.000000 -0.083140 -0.000003 7.754785 13 Te -0.004758 0.000000 -0.000076 0.000000 -0.009446 -0.000009 14 Te -0.000099 0.000000 -0.004914 0.000000 -0.008661 0.000000 15 H 0.000000 -0.002637 0.000000 0.000020 0.000450 0.001309 16 Te -0.004443 0.000000 -0.000695 0.000000 -0.012314 0.000000 17 H 0.000005 -0.003719 0.000000 -0.000021 0.000905 -0.001487 18 Te -0.000702 0.000000 -0.004460 0.000000 -0.013305 0.000000 19 H 0.000000 -0.018047 0.000000 0.002080 0.002979 0.000753 20 Cd 0.000007 0.000017 -0.001612 -0.000001 0.223138 0.000000 21 H 0.000000 -0.023666 0.000000 -0.000360 -0.000035 -0.000803 22 Cd -0.001741 0.000093 -0.000004 0.000237 0.221576 -0.000094 23 H 0.000000 -0.031112 0.000000 0.251567 0.000000 0.003507 24 Te 0.252541 0.000000 -0.004292 0.000000 0.000000 0.000000 25 Te 0.245950 0.000000 -0.000737 0.000000 0.000015 0.000000 26 Te -0.000749 0.000000 0.248110 0.000000 0.000018 0.000000 27 Te -0.004272 0.000000 0.252264 0.000000 0.000000 0.000000 28 Cd -0.030575 0.000188 0.000088 -0.000018 -0.002763 0.000265 29 Cd -0.029778 0.000000 -0.001310 0.000000 -0.000126 0.000000 30 Cd -0.001389 0.000000 -0.030360 0.000000 -0.000160 0.000000 31 Cd 0.000125 0.000000 -0.029869 0.000000 -0.003137 0.000000 32 Cd -0.023521 -0.000002 -0.000160 0.000000 -0.002501 0.000000 33 Cd -0.000169 0.000000 -0.023231 0.000000 -0.002336 0.000000 34 Te -0.001749 0.000069 0.000002 -0.000005 -0.011962 -0.000006 35 Te 0.000003 0.000000 -0.001691 0.000000 -0.011121 0.000000 36 Cd -0.023393 0.000000 -0.023045 0.000000 0.000006 0.000000 37 Te -0.001872 0.000000 -0.001871 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 Cd 0.225576 0.229534 0.002175 -0.000617 0.001979 -0.000733 2 S -0.008392 -0.008286 -0.045965 0.000001 -0.050033 0.000001 3 Te -0.000049 -0.000047 0.000000 -0.011418 0.000000 -0.011171 4 C -0.002477 0.000034 0.357555 0.000000 0.345278 0.000000 5 Cd -0.000131 -0.000144 0.000000 0.242704 0.000004 0.246786 6 C 0.000116 -0.000005 -0.032474 0.000000 -0.028666 0.000000 7 Cd -0.004758 -0.000099 0.000000 -0.004443 0.000005 -0.000702 8 C 0.000000 0.000000 -0.002637 0.000000 -0.003719 0.000000 9 Cd -0.000076 -0.004914 0.000000 -0.000695 0.000000 -0.004460 10 O 0.000000 0.000000 0.000020 0.000000 -0.000021 0.000000 11 Te -0.009446 -0.008661 0.000450 -0.012314 0.000905 -0.013305 12 O -0.000009 0.000000 0.001309 0.000000 -0.001487 0.000000 13 Te 5.743752 -0.009876 -0.000161 0.000009 0.002472 0.000000 14 Te -0.009876 5.723066 -0.000004 0.000000 0.000009 0.000011 15 H -0.000161 -0.000004 0.445960 0.000000 -0.013380 0.000000 16 Te 0.000009 0.000000 0.000000 5.696383 0.000000 -0.022754 17 H 0.002472 0.000009 -0.013380 0.000000 0.478038 0.000000 18 Te 0.000000 0.000011 0.000000 -0.022754 0.000000 5.699198 19 H -0.000004 0.000000 0.002187 0.000000 -0.002424 0.000000 20 Cd -0.000112 -0.003067 0.000007 -0.003198 0.000049 0.218500 21 H -0.000001 0.000000 -0.001162 0.000000 0.002520 0.000000 22 Cd -0.003172 -0.000164 0.000049 0.219423 0.000558 -0.003381 23 H 0.000000 0.000000 0.000003 0.000000 0.000001 0.000000 24 Te -0.010424 0.000016 0.000000 0.000000 0.000000 0.000000 25 Te -0.010879 0.000000 0.000000 -0.008487 0.000000 0.000000 26 Te 0.000000 -0.011071 0.000000 0.000000 0.000000 -0.008449 27 Te 0.000015 -0.010362 0.000000 0.000000 0.000000 0.000000 28 Cd 0.248116 -0.000483 -0.000149 -0.005102 0.001650 -0.000046 29 Cd 0.246741 -0.003954 -0.000003 0.000004 0.000111 -0.000003 30 Cd -0.003890 0.249204 0.000002 -0.000004 0.000015 0.000009 31 Cd -0.000433 0.250046 0.000002 -0.000043 0.000010 -0.005153 32 Cd -0.002237 0.000000 -0.000001 0.237571 -0.000003 0.000419 33 Cd 0.000000 -0.002279 0.000000 0.000390 0.000000 0.237077 34 Te -0.010089 0.000000 0.000003 -0.044164 0.000216 -0.000002 35 Te 0.000000 -0.009935 0.000000 -0.000002 0.000000 -0.044800 36 Cd -0.002223 -0.002248 0.000000 -0.000002 0.000000 -0.000002 37 Te -0.011413 -0.011665 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 Cd 0.000603 -0.012466 0.000585 -0.012475 -0.000005 -0.001813 2 S -0.000832 0.001494 0.001901 -0.000145 0.000003 0.000000 3 Te 0.000000 -0.000875 0.000000 -0.000982 0.000000 -0.010847 4 C -0.039825 -0.000031 -0.039843 -0.000142 -0.000460 0.000000 5 Cd 0.000001 -0.028058 0.000000 -0.030145 0.000000 -0.000699 6 C 0.364764 -0.000043 0.374117 0.001033 0.007452 0.000000 7 Cd 0.000000 0.000007 0.000000 -0.001741 0.000000 0.252541 8 C -0.018047 0.000017 -0.023666 0.000093 -0.031112 0.000000 9 Cd 0.000000 -0.001612 0.000000 -0.000004 0.000000 -0.004292 10 O 0.002080 -0.000001 -0.000360 0.000237 0.251567 0.000000 11 Te 0.002979 0.223138 -0.000035 0.221576 0.000000 0.000000 12 O 0.000753 0.000000 -0.000803 -0.000094 0.003507 0.000000 13 Te -0.000004 -0.000112 -0.000001 -0.003172 0.000000 -0.010424 14 Te 0.000000 -0.003067 0.000000 -0.000164 0.000000 0.000016 15 H 0.002187 0.000007 -0.001162 0.000049 0.000003 0.000000 16 Te 0.000000 -0.003198 0.000000 0.219423 0.000000 0.000000 17 H -0.002424 0.000049 0.002520 0.000558 0.000001 0.000000 18 Te 0.000000 0.218500 0.000000 -0.003381 0.000000 0.000000 19 H 0.445182 -0.000005 -0.015292 0.001752 0.000080 0.000000 20 Cd -0.000005 11.159229 0.000006 -0.018266 0.000000 -0.000004 21 H -0.015292 0.000006 0.447466 -0.000038 0.000013 0.000000 22 Cd 0.001752 -0.018266 -0.000038 11.184306 0.000001 -0.000035 23 H 0.000080 0.000000 0.000013 0.000001 0.380249 0.000000 24 Te 0.000000 -0.000004 0.000000 -0.000035 0.000000 5.699288 25 Te 0.000000 0.000001 0.000000 -0.005296 0.000000 -0.025761 26 Te 0.000000 -0.004950 0.000000 0.000002 0.000000 0.000000 27 Te 0.000000 -0.000028 0.000000 -0.000004 0.000000 -0.008732 28 Cd -0.000111 0.000091 0.000016 -0.044579 0.000000 -0.004787 29 Cd 0.000000 -0.000095 0.000000 -0.000233 0.000000 0.215784 30 Cd 0.000000 -0.000252 0.000000 -0.000105 0.000000 -0.004906 31 Cd 0.000000 -0.043953 0.000001 0.000000 0.000000 0.000021 32 Cd 0.000002 -0.000521 0.000000 -0.068587 0.000000 0.000570 33 Cd 0.000000 -0.066882 0.000000 -0.000465 0.000000 -0.000001 34 Te 0.000007 -0.000585 0.000000 0.259879 0.000000 -0.000001 35 Te 0.000000 0.261448 0.000000 -0.000632 0.000000 0.000000 36 Cd 0.000000 -0.000016 0.000000 -0.000015 0.000000 0.240550 37 Te 0.000000 -0.000003 0.000000 -0.000003 0.000000 -0.047702 25 26 27 28 29 30 1 Cd -0.001227 -0.001665 -0.002194 -0.019192 -0.022924 -0.022229 2 S 0.000000 0.000000 0.000000 -0.001384 -0.000541 -0.000263 3 Te -0.011361 -0.011428 -0.010901 -0.000921 -0.001025 -0.001043 4 C 0.000000 0.000000 0.000000 0.000805 -0.000008 -0.000013 5 Cd -0.004279 -0.004335 -0.000710 -0.001889 0.000121 0.000104 6 C 0.000000 0.000000 0.000000 -0.000202 -0.000008 -0.000003 7 Cd 0.245950 -0.000749 -0.004272 -0.030575 -0.029778 -0.001389 8 C 0.000000 0.000000 0.000000 0.000188 0.000000 0.000000 9 Cd -0.000737 0.248110 0.252264 0.000088 -0.001310 -0.030360 10 O 0.000000 0.000000 0.000000 -0.000018 0.000000 0.000000 11 Te 0.000015 0.000018 0.000000 -0.002763 -0.000126 -0.000160 12 O 0.000000 0.000000 0.000000 0.000265 0.000000 0.000000 13 Te -0.010879 0.000000 0.000015 0.248116 0.246741 -0.003890 14 Te 0.000000 -0.011071 -0.010362 -0.000483 -0.003954 0.249204 15 H 0.000000 0.000000 0.000000 -0.000149 -0.000003 0.000002 16 Te -0.008487 0.000000 0.000000 -0.005102 0.000004 -0.000004 17 H 0.000000 0.000000 0.000000 0.001650 0.000111 0.000015 18 Te 0.000000 -0.008449 0.000000 -0.000046 -0.000003 0.000009 19 H 0.000000 0.000000 0.000000 -0.000111 0.000000 0.000000 20 Cd 0.000001 -0.004950 -0.000028 0.000091 -0.000095 -0.000252 21 H 0.000000 0.000000 0.000000 0.000016 0.000000 0.000000 22 Cd -0.005296 0.000002 -0.000004 -0.044579 -0.000233 -0.000105 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 Te -0.025761 0.000000 -0.008732 -0.004787 0.215784 -0.004906 25 Te 5.695627 0.000000 0.000000 0.215864 -0.004674 -0.000035 26 Te 0.000000 5.697787 -0.025326 -0.000005 -0.000030 -0.004661 27 Te 0.000000 -0.025326 5.698885 0.000016 -0.004874 0.215898 28 Cd 0.215864 -0.000005 0.000016 11.158741 -0.018375 -0.000323 29 Cd -0.004674 -0.000030 -0.004874 -0.018375 11.165617 -0.038535 30 Cd -0.000035 -0.004661 0.215898 -0.000323 -0.038535 11.172675 31 Cd -0.000005 0.215044 -0.004617 -0.000172 -0.000168 -0.017679 32 Cd 0.248479 -0.000001 -0.000001 -0.069073 -0.000774 -0.000018 33 Cd -0.000001 0.246785 0.000574 -0.000022 -0.000018 -0.000751 34 Te -0.048662 0.000000 0.000000 0.241328 -0.000832 -0.000004 35 Te 0.000000 -0.048611 -0.000001 -0.000004 -0.000003 -0.000805 36 Cd 0.000588 0.000586 0.240760 -0.000720 -0.067101 -0.066270 37 Te -0.000001 -0.000001 -0.047374 -0.000944 0.250932 0.249288 31 32 33 34 35 36 1 Cd -0.016866 -0.000704 -0.000875 -0.002755 -0.002606 -0.001373 2 S -0.000243 -0.000016 -0.000013 0.000016 0.000001 -0.000002 3 Te -0.000984 -0.003556 -0.003583 0.000020 0.000019 -0.003604 4 C 0.000022 -0.000001 0.000000 -0.000167 0.000000 0.000000 5 Cd -0.001787 -0.023464 -0.024144 -0.002244 -0.002193 -0.000156 6 C -0.000013 0.000010 0.000000 0.000045 0.000000 0.000000 7 Cd 0.000125 -0.023521 -0.000169 -0.001749 0.000003 -0.023393 8 C 0.000000 -0.000002 0.000000 0.000069 0.000000 0.000000 9 Cd -0.029869 -0.000160 -0.023231 0.000002 -0.001691 -0.023045 10 O 0.000000 0.000000 0.000000 -0.000005 0.000000 0.000000 11 Te -0.003137 -0.002501 -0.002336 -0.011962 -0.011121 0.000006 12 O 0.000000 0.000000 0.000000 -0.000006 0.000000 0.000000 13 Te -0.000433 -0.002237 0.000000 -0.010089 0.000000 -0.002223 14 Te 0.250046 0.000000 -0.002279 0.000000 -0.009935 -0.002248 15 H 0.000002 -0.000001 0.000000 0.000003 0.000000 0.000000 16 Te -0.000043 0.237571 0.000390 -0.044164 -0.000002 -0.000002 17 H 0.000010 -0.000003 0.000000 0.000216 0.000000 0.000000 18 Te -0.005153 0.000419 0.237077 -0.000002 -0.044800 -0.000002 19 H 0.000000 0.000002 0.000000 0.000007 0.000000 0.000000 20 Cd -0.043953 -0.000521 -0.066882 -0.000585 0.261448 -0.000016 21 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 Cd 0.000000 -0.068587 -0.000465 0.259879 -0.000632 -0.000015 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 Te 0.000021 0.000570 -0.000001 -0.000001 0.000000 0.240550 25 Te -0.000005 0.248479 -0.000001 -0.048662 0.000000 0.000588 26 Te 0.215044 -0.000001 0.246785 0.000000 -0.048611 0.000586 27 Te -0.004617 -0.000001 0.000574 0.000000 -0.000001 0.240760 28 Cd -0.000172 -0.069073 -0.000022 0.241328 -0.000004 -0.000720 29 Cd -0.000168 -0.000774 -0.000018 -0.000832 -0.000003 -0.067101 30 Cd -0.017679 -0.000018 -0.000751 -0.000004 -0.000805 -0.066270 31 Cd 11.158287 -0.000020 -0.068274 -0.000004 0.241976 -0.000722 32 Cd -0.000020 11.264251 -0.000113 0.194368 -0.000004 -0.000126 33 Cd -0.068274 -0.000113 11.263588 -0.000004 0.196196 -0.000122 34 Te -0.000004 0.194368 -0.000004 5.716706 0.000000 -0.000003 35 Te 0.241976 -0.000004 0.196196 0.000000 5.702953 -0.000003 36 Cd -0.000722 -0.000126 -0.000122 -0.000003 -0.000003 11.264650 37 Te -0.000901 -0.000004 -0.000004 0.000000 0.000000 0.203090 37 1 Cd -0.003838 2 S 0.000000 3 Te 0.000020 4 C 0.000000 5 Cd 0.000006 6 C 0.000000 7 Cd -0.001872 8 C 0.000000 9 Cd -0.001871 10 O 0.000000 11 Te 0.000000 12 O 0.000000 13 Te -0.011413 14 Te -0.011665 15 H 0.000000 16 Te 0.000000 17 H 0.000000 18 Te 0.000000 19 H 0.000000 20 Cd -0.000003 21 H 0.000000 22 Cd -0.000003 23 H 0.000000 24 Te -0.047702 25 Te -0.000001 26 Te -0.000001 27 Te -0.047374 28 Cd -0.000944 29 Cd 0.250932 30 Cd 0.249288 31 Cd -0.000901 32 Cd -0.000004 33 Cd -0.000004 34 Te 0.000000 35 Te 0.000000 36 Cd 0.203090 37 Te 5.709692 Mulliken atomic charges: 1 1 Cd 0.448305 2 S -0.038587 3 Te -0.413204 4 C -0.626503 5 Cd 0.365467 6 C -0.360507 7 Cd 0.352670 8 C 0.240010 9 Cd 0.352267 10 O -0.446346 11 Te -0.392415 12 O -0.265162 13 Te -0.376543 14 Te -0.364654 15 H 0.286215 16 Te -0.283243 17 H 0.265913 18 Te -0.287041 19 H 0.256148 20 Cd 0.321037 21 H 0.254574 22 Cd 0.301791 23 H 0.388700 24 Te -0.288765 25 Te -0.285119 26 Te -0.287050 27 Te -0.289016 28 Cd 0.334672 29 Cd 0.316083 30 Cd 0.306503 31 Cd 0.329510 32 Cd 0.249735 33 Cd 0.248678 34 Te -0.289420 35 Te -0.280186 36 Cd 0.240916 37 Te -0.285433 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cd 0.448305 2 S -0.038587 3 Te -0.413204 4 C -0.074376 5 Cd 0.365467 6 C 0.150214 7 Cd 0.352670 8 C 0.240010 9 Cd 0.352267 10 O -0.057646 11 Te -0.392415 12 O -0.265162 13 Te -0.376543 14 Te -0.364654 16 Te -0.283243 18 Te -0.287041 20 Cd 0.321037 22 Cd 0.301791 24 Te -0.288765 25 Te -0.285119 26 Te -0.287050 27 Te -0.289016 28 Cd 0.334672 29 Cd 0.316083 30 Cd 0.306503 31 Cd 0.329510 32 Cd 0.249735 33 Cd 0.248678 34 Te -0.289420 35 Te -0.280186 36 Cd 0.240916 37 Te -0.285433 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cd -0.014156 -0.012025 -0.000008 0.000921 -0.000193 0.000140 2 S -0.012025 0.814970 0.000000 -0.017585 -0.000027 -0.006410 3 Te -0.000008 0.000000 -0.000702 0.000000 0.000405 0.000000 4 C 0.000921 -0.017585 0.000000 -0.031901 0.000000 0.004480 5 Cd -0.000193 -0.000027 0.000405 0.000000 -0.002293 0.000001 6 C 0.000140 -0.006410 0.000000 0.004480 0.000001 0.000141 7 Cd 0.000065 0.000002 -0.000024 0.000000 -0.000013 0.000000 8 C 0.000028 -0.000058 0.000000 -0.000116 0.000000 0.002396 9 Cd 0.000045 0.000002 -0.000035 0.000000 0.000009 0.000000 10 O 0.000000 -0.000002 0.000000 -0.000045 0.000000 -0.000089 11 Te -0.004083 -0.116166 -0.000011 -0.001109 -0.000567 0.002989 12 O 0.000004 0.000001 0.000000 -0.000039 0.000000 -0.000132 13 Te 0.002425 0.000365 0.000000 0.000079 0.000000 -0.000012 14 Te 0.001671 0.000197 0.000000 0.000000 0.000000 0.000000 15 H -0.000765 -0.009758 0.000000 0.008730 0.000000 -0.001013 16 Te -0.000214 -0.000002 0.000013 0.000000 0.000054 0.000000 17 H 0.000861 -0.004607 0.000000 -0.001552 0.000001 0.002589 18 Te -0.000160 -0.000003 0.000008 0.000000 0.000063 0.000000 19 H -0.000092 0.001573 0.000000 0.000289 0.000000 -0.000983 20 Cd 0.000858 0.000687 0.000005 -0.000004 -0.000837 0.000005 21 H 0.000058 -0.000037 0.000000 0.000452 0.000000 -0.001464 22 Cd 0.001449 0.000540 0.000003 0.000023 -0.001571 0.000082 23 H 0.000000 0.000000 0.000000 0.000003 0.000000 0.000036 24 Te -0.000002 0.000000 0.000002 0.000000 0.000001 0.000000 25 Te 0.000006 0.000000 -0.000001 0.000000 0.000011 0.000000 26 Te 0.000001 0.000000 0.000000 0.000000 0.000004 0.000000 27 Te -0.000004 0.000000 0.000002 0.000000 0.000001 0.000000 28 Cd 0.000205 -0.000228 -0.000002 -0.000062 0.000039 0.000040 29 Cd 0.000258 0.000038 0.000001 0.000008 0.000005 0.000000 30 Cd 0.000217 0.000031 0.000001 0.000001 0.000003 0.000000 31 Cd 0.000121 -0.000046 0.000000 -0.000001 0.000044 0.000000 32 Cd -0.000090 -0.000023 0.000003 -0.000005 0.000214 0.000005 33 Cd -0.000019 -0.000020 0.000003 0.000000 0.000127 0.000000 34 Te -0.000149 -0.000031 0.000000 -0.000050 0.000028 0.000043 35 Te -0.000014 -0.000029 0.000000 0.000000 0.000012 0.000000 36 Cd 0.000009 0.000000 0.000001 0.000000 -0.000002 0.000000 37 Te -0.000035 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 Cd 0.000065 0.000028 0.000045 0.000000 -0.004083 0.000004 2 S 0.000002 -0.000058 0.000002 -0.000002 -0.116166 0.000001 3 Te -0.000024 0.000000 -0.000035 0.000000 -0.000011 0.000000 4 C 0.000000 -0.000116 0.000000 -0.000045 -0.001109 -0.000039 5 Cd -0.000013 0.000000 0.000009 0.000000 -0.000567 0.000000 6 C 0.000000 0.002396 0.000000 -0.000089 0.002989 -0.000132 7 Cd -0.000054 0.000000 0.000002 0.000000 0.000005 0.000000 8 C 0.000000 -0.004098 0.000000 0.000224 -0.000116 0.000254 9 Cd 0.000002 0.000000 -0.000023 0.000000 0.000014 0.000000 10 O 0.000000 0.000224 0.000000 -0.000009 0.000001 -0.000046 11 Te 0.000005 -0.000116 0.000014 0.000001 0.384084 0.000002 12 O 0.000000 0.000254 0.000000 -0.000046 0.000002 0.000519 13 Te -0.000009 0.000000 -0.000003 0.000000 -0.000130 0.000000 14 Te -0.000003 0.000000 -0.000016 0.000000 -0.000153 0.000000 15 H 0.000000 -0.000089 0.000000 -0.000005 -0.000520 -0.000144 16 Te 0.000006 0.000000 -0.000001 0.000000 -0.003183 0.000000 17 H 0.000000 -0.000247 0.000000 0.000005 0.003072 0.000093 18 Te -0.000003 0.000000 -0.000005 0.000000 -0.002994 0.000000 19 H 0.000000 0.000501 0.000000 -0.000058 -0.001608 -0.000008 20 Cd 0.000017 -0.000002 0.000044 0.000000 0.006902 0.000000 21 H 0.000000 0.000066 0.000000 0.000033 0.000296 0.000012 22 Cd 0.000035 -0.000034 0.000020 0.000006 0.014417 0.000002 23 H 0.000000 -0.000012 0.000000 0.000015 0.000000 0.000021 24 Te -0.000007 0.000000 0.000001 0.000000 0.000000 0.000000 25 Te -0.000019 0.000000 0.000000 0.000000 0.000001 0.000000 26 Te 0.000000 0.000000 -0.000003 0.000000 0.000001 0.000000 27 Te -0.000001 0.000000 -0.000001 0.000000 0.000000 0.000000 28 Cd -0.000002 -0.000011 -0.000005 0.000001 0.000161 0.000003 29 Cd 0.000002 0.000000 -0.000004 0.000000 -0.000010 0.000000 30 Cd -0.000006 0.000000 0.000003 0.000000 -0.000012 0.000000 31 Cd -0.000005 0.000000 -0.000030 0.000000 -0.000035 0.000000 32 Cd 0.000010 -0.000001 -0.000001 0.000000 -0.000318 0.000000 33 Cd -0.000002 0.000000 -0.000006 0.000000 -0.000168 0.000000 34 Te -0.000001 -0.000008 0.000000 0.000000 0.000033 0.000000 35 Te 0.000000 0.000000 -0.000001 0.000000 0.000021 0.000000 36 Cd 0.000006 0.000000 0.000002 0.000000 0.000000 0.000000 37 Te 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 Cd 0.002425 0.001671 -0.000765 -0.000214 0.000861 -0.000160 2 S 0.000365 0.000197 -0.009758 -0.000002 -0.004607 -0.000003 3 Te 0.000000 0.000000 0.000000 0.000013 0.000000 0.000008 4 C 0.000079 0.000000 0.008730 0.000000 -0.001552 0.000000 5 Cd 0.000000 0.000000 0.000000 0.000054 0.000001 0.000063 6 C -0.000012 0.000000 -0.001013 0.000000 0.002589 0.000000 7 Cd -0.000009 -0.000003 0.000000 0.000006 0.000000 -0.000003 8 C 0.000000 0.000000 -0.000089 0.000000 -0.000247 0.000000 9 Cd -0.000003 -0.000016 0.000000 -0.000001 0.000000 -0.000005 10 O 0.000000 0.000000 -0.000005 0.000000 0.000005 0.000000 11 Te -0.000130 -0.000153 -0.000520 -0.003183 0.003072 -0.002994 12 O 0.000000 0.000000 -0.000144 0.000000 0.000093 0.000000 13 Te -0.003998 -0.000105 0.000049 0.000000 -0.000232 0.000000 14 Te -0.000105 -0.003008 0.000001 0.000000 -0.000001 0.000000 15 H 0.000049 0.000001 0.027400 0.000000 -0.004610 0.000000 16 Te 0.000000 0.000000 0.000000 0.056725 0.000000 0.000875 17 H -0.000232 -0.000001 -0.004610 0.000000 0.013897 0.000000 18 Te 0.000000 0.000000 0.000000 0.000875 0.000000 0.046764 19 H 0.000001 0.000000 0.000166 0.000000 -0.000412 0.000000 20 Cd -0.000006 0.000003 -0.000002 -0.000881 -0.000007 -0.006241 21 H 0.000000 0.000000 -0.000683 0.000000 0.000177 0.000000 22 Cd -0.000009 -0.000003 -0.000037 -0.009478 0.000054 -0.001332 23 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 24 Te 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 25 Te 0.000003 0.000000 0.000000 0.000006 0.000000 0.000000 26 Te 0.000000 -0.000003 0.000000 0.000000 0.000000 0.000005 27 Te 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 28 Cd -0.000266 -0.000010 -0.000047 0.000058 0.000154 0.000007 29 Cd -0.000183 -0.000039 0.000000 0.000000 -0.000009 0.000000 30 Cd -0.000029 -0.000142 0.000000 0.000000 -0.000001 -0.000001 31 Cd -0.000004 -0.000082 -0.000001 0.000004 0.000001 0.000023 32 Cd -0.000002 0.000000 -0.000001 -0.000007 0.000011 0.000021 33 Cd 0.000000 0.000001 0.000000 0.000013 0.000000 -0.000228 34 Te -0.000003 0.000000 -0.000002 0.000264 0.000067 0.000001 35 Te 0.000000 -0.000007 0.000000 0.000000 0.000000 0.000089 36 Cd -0.000002 -0.000005 0.000000 0.000000 0.000000 0.000000 37 Te 0.000003 0.000003 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 Cd -0.000092 0.000858 0.000058 0.001449 0.000000 -0.000002 2 S 0.001573 0.000687 -0.000037 0.000540 0.000000 0.000000 3 Te 0.000000 0.000005 0.000000 0.000003 0.000000 0.000002 4 C 0.000289 -0.000004 0.000452 0.000023 0.000003 0.000000 5 Cd 0.000000 -0.000837 0.000000 -0.001571 0.000000 0.000001 6 C -0.000983 0.000005 -0.001464 0.000082 0.000036 0.000000 7 Cd 0.000000 0.000017 0.000000 0.000035 0.000000 -0.000007 8 C 0.000501 -0.000002 0.000066 -0.000034 -0.000012 0.000000 9 Cd 0.000000 0.000044 0.000000 0.000020 0.000000 0.000001 10 O -0.000058 0.000000 0.000033 0.000006 0.000015 0.000000 11 Te -0.001608 0.006902 0.000296 0.014417 0.000000 0.000000 12 O -0.000008 0.000000 0.000012 0.000002 0.000021 0.000000 13 Te 0.000001 -0.000006 0.000000 -0.000009 0.000000 0.000005 14 Te 0.000000 0.000003 0.000000 -0.000003 0.000000 0.000000 15 H 0.000166 -0.000002 -0.000683 -0.000037 0.000001 0.000000 16 Te 0.000000 -0.000881 0.000000 -0.009478 0.000000 0.000000 17 H -0.000412 -0.000007 0.000177 0.000054 0.000000 0.000000 18 Te 0.000000 -0.006241 0.000000 -0.001332 0.000000 0.000000 19 H 0.001187 -0.000004 -0.000687 -0.000067 0.000005 0.000000 20 Cd -0.000004 0.000395 0.000002 0.003377 0.000000 0.000000 21 H -0.000687 0.000002 0.002076 0.000019 -0.000005 0.000000 22 Cd -0.000067 0.003377 0.000019 0.010968 -0.000002 -0.000001 23 H 0.000005 0.000000 -0.000005 -0.000002 -0.000087 0.000000 24 Te 0.000000 0.000000 0.000000 -0.000001 0.000000 -0.000037 25 Te 0.000000 0.000000 0.000000 -0.000069 0.000000 -0.000002 26 Te 0.000000 -0.000029 0.000000 0.000000 0.000000 0.000000 27 Te 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 28 Cd -0.000005 -0.000054 0.000002 -0.000437 0.000000 0.000003 29 Cd 0.000000 0.000001 0.000000 -0.000007 0.000000 0.000054 30 Cd 0.000000 0.000010 0.000000 0.000004 0.000000 -0.000004 31 Cd 0.000000 -0.000141 0.000000 -0.000033 0.000000 0.000000 32 Cd -0.000001 -0.000052 0.000000 0.000586 0.000000 0.000000 33 Cd 0.000000 0.000739 0.000000 -0.000047 0.000000 0.000000 34 Te -0.000007 -0.000029 0.000000 0.001339 0.000000 0.000000 35 Te 0.000000 0.001682 0.000000 -0.000022 0.000000 0.000000 36 Cd 0.000000 0.000001 0.000000 0.000000 0.000000 0.000003 37 Te 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 25 26 27 28 29 30 1 Cd 0.000006 0.000001 -0.000004 0.000205 0.000258 0.000217 2 S 0.000000 0.000000 0.000000 -0.000228 0.000038 0.000031 3 Te -0.000001 0.000000 0.000002 -0.000002 0.000001 0.000001 4 C 0.000000 0.000000 0.000000 -0.000062 0.000008 0.000001 5 Cd 0.000011 0.000004 0.000001 0.000039 0.000005 0.000003 6 C 0.000000 0.000000 0.000000 0.000040 0.000000 0.000000 7 Cd -0.000019 0.000000 -0.000001 -0.000002 0.000002 -0.000006 8 C 0.000000 0.000000 0.000000 -0.000011 0.000000 0.000000 9 Cd 0.000000 -0.000003 -0.000001 -0.000005 -0.000004 0.000003 10 O 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 11 Te 0.000001 0.000001 0.000000 0.000161 -0.000010 -0.000012 12 O 0.000000 0.000000 0.000000 0.000003 0.000000 0.000000 13 Te 0.000003 0.000000 0.000000 -0.000266 -0.000183 -0.000029 14 Te 0.000000 -0.000003 0.000003 -0.000010 -0.000039 -0.000142 15 H 0.000000 0.000000 0.000000 -0.000047 0.000000 0.000000 16 Te 0.000006 0.000000 0.000000 0.000058 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000154 -0.000009 -0.000001 18 Te 0.000000 0.000005 0.000000 0.000007 0.000000 -0.000001 19 H 0.000000 0.000000 0.000000 -0.000005 0.000000 0.000000 20 Cd 0.000000 -0.000029 -0.000001 -0.000054 0.000001 0.000010 21 H 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 22 Cd -0.000069 0.000000 0.000000 -0.000437 -0.000007 0.000004 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 Te -0.000002 0.000000 0.000000 0.000003 0.000054 -0.000004 25 Te -0.000048 0.000000 0.000000 -0.000007 -0.000007 -0.000001 26 Te 0.000000 0.000234 -0.000001 0.000000 0.000000 0.000001 27 Te 0.000000 -0.000001 -0.000030 0.000000 -0.000002 0.000036 28 Cd -0.000007 0.000000 0.000000 -0.000136 -0.000003 -0.000001 29 Cd -0.000007 0.000000 -0.000002 -0.000003 -0.000232 -0.000014 30 Cd -0.000001 0.000001 0.000036 -0.000001 -0.000014 -0.000255 31 Cd 0.000000 -0.000040 -0.000001 0.000005 0.000001 -0.000014 32 Cd 0.000157 0.000000 0.000000 0.000159 0.000006 0.000000 33 Cd 0.000000 0.000066 0.000001 0.000002 0.000000 -0.000002 34 Te -0.000034 0.000000 0.000000 0.000213 0.000000 0.000000 35 Te 0.000000 -0.000020 0.000000 0.000000 0.000000 -0.000003 36 Cd 0.000000 0.000001 0.000013 -0.000003 -0.000015 -0.000046 37 Te 0.000000 0.000000 -0.000002 -0.000003 0.000013 0.000022 31 32 33 34 35 36 1 Cd 0.000121 -0.000090 -0.000019 -0.000149 -0.000014 0.000009 2 S -0.000046 -0.000023 -0.000020 -0.000031 -0.000029 0.000000 3 Te 0.000000 0.000003 0.000003 0.000000 0.000000 0.000001 4 C -0.000001 -0.000005 0.000000 -0.000050 0.000000 0.000000 5 Cd 0.000044 0.000214 0.000127 0.000028 0.000012 -0.000002 6 C 0.000000 0.000005 0.000000 0.000043 0.000000 0.000000 7 Cd -0.000005 0.000010 -0.000002 -0.000001 0.000000 0.000006 8 C 0.000000 -0.000001 0.000000 -0.000008 0.000000 0.000000 9 Cd -0.000030 -0.000001 -0.000006 0.000000 -0.000001 0.000002 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 Te -0.000035 -0.000318 -0.000168 0.000033 0.000021 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 Te -0.000004 -0.000002 0.000000 -0.000003 0.000000 -0.000002 14 Te -0.000082 0.000000 0.000001 0.000000 -0.000007 -0.000005 15 H -0.000001 -0.000001 0.000000 -0.000002 0.000000 0.000000 16 Te 0.000004 -0.000007 0.000013 0.000264 0.000000 0.000000 17 H 0.000001 0.000011 0.000000 0.000067 0.000000 0.000000 18 Te 0.000023 0.000021 -0.000228 0.000001 0.000089 0.000000 19 H 0.000000 -0.000001 0.000000 -0.000007 0.000000 0.000000 20 Cd -0.000141 -0.000052 0.000739 -0.000029 0.001682 0.000001 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 Cd -0.000033 0.000586 -0.000047 0.001339 -0.000022 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 Te 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 25 Te 0.000000 0.000157 0.000000 -0.000034 0.000000 0.000000 26 Te -0.000040 0.000000 0.000066 0.000000 -0.000020 0.000001 27 Te -0.000001 0.000000 0.000001 0.000000 0.000000 0.000013 28 Cd 0.000005 0.000159 0.000002 0.000213 0.000000 -0.000003 29 Cd 0.000001 0.000006 0.000000 0.000000 0.000000 -0.000015 30 Cd -0.000014 0.000000 -0.000002 0.000000 -0.000003 -0.000046 31 Cd -0.000097 0.000002 0.000132 0.000000 0.000029 -0.000005 32 Cd 0.000002 -0.001480 0.000001 -0.000096 0.000000 0.000000 33 Cd 0.000132 0.000001 -0.001284 0.000000 -0.000030 -0.000001 34 Te 0.000000 -0.000096 0.000000 0.000385 0.000000 0.000000 35 Te 0.000029 0.000000 -0.000030 0.000000 -0.002593 0.000000 36 Cd -0.000005 0.000000 -0.000001 0.000000 0.000000 0.000017 37 Te -0.000002 0.000000 0.000000 0.000000 0.000000 -0.000025 37 1 Cd -0.000035 2 S 0.000000 3 Te 0.000000 4 C 0.000000 5 Cd 0.000000 6 C 0.000000 7 Cd 0.000000 8 C 0.000000 9 Cd 0.000000 10 O 0.000000 11 Te 0.000000 12 O 0.000000 13 Te 0.000003 14 Te 0.000003 15 H 0.000000 16 Te 0.000000 17 H 0.000000 18 Te 0.000000 19 H 0.000000 20 Cd 0.000000 21 H 0.000000 22 Cd 0.000000 23 H 0.000000 24 Te -0.000001 25 Te 0.000000 26 Te 0.000000 27 Te -0.000002 28 Cd -0.000003 29 Cd 0.000013 30 Cd 0.000022 31 Cd -0.000002 32 Cd 0.000000 33 Cd 0.000000 34 Te 0.000000 35 Te 0.000000 36 Cd -0.000025 37 Te 0.000190 Mulliken atomic spin densities: 1 1 Cd -0.022667 2 S 0.651348 3 Te -0.000336 4 C -0.037482 5 Cd -0.004483 6 C 0.002842 7 Cd 0.000000 8 C -0.001323 9 Cd 0.000009 10 O 0.000030 11 Te 0.280814 12 O 0.000542 13 Te -0.002067 14 Te -0.001699 15 H 0.018671 16 Te 0.044254 17 H 0.009303 18 Te 0.036889 19 H -0.000213 20 Cd 0.006437 21 H 0.000319 22 Cd 0.019775 23 H -0.000025 24 Te 0.000016 25 Te -0.000003 26 Te 0.000216 27 Te 0.000011 28 Cd -0.000230 29 Cd -0.000140 30 Cd -0.000202 31 Cd -0.000174 32 Cd -0.000902 33 Cd -0.000722 34 Te 0.001963 35 Te -0.000886 36 Cd -0.000052 37 Te 0.000164 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 28677.8038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6195 Y= 1.2138 Z= -1.7137 Tot= 2.6520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -535.6352 YY= -555.3608 ZZ= -547.1056 XY= 5.8657 XZ= 10.3596 YZ= 5.5468 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.3987 YY= -9.3269 ZZ= -1.0718 XY= 5.8657 XZ= 10.3596 YZ= 5.5468 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -96.3308 YYY= 26.4665 ZZZ= -401.3079 XYY= -123.2175 XXY= 2.8916 XXZ= -49.3191 XZZ= -19.0423 YZZ= 28.1963 YYZ= -180.5867 XYZ= 37.0934 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32431.5146 YYYY= -29278.4990 ZZZZ= -20934.2575 XXXY= 284.3574 XXXZ= -812.1227 YYYX= -33.8501 YYYZ= -527.4664 ZZZX= -975.4075 ZZZY= 250.5638 XXYY= -10521.2609 XXZZ= -8340.3861 YYZZ= -8873.4965 XXYZ= 591.7724 YYXZ= -290.1823 ZZXY= 21.1788 N-N= 3.383187171569D+03 E-N=-1.385451099131D+04 KE= 1.245324864334D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cd(111 0.00000 0.00000 0.00000 0.00000 2 S(33) 0.00000 -0.00062 -0.00022 -0.00021 3 Te(125 0.00000 0.00001 0.00000 0.00000 4 C(13) -0.01075 -12.08304 -4.31153 -4.03047 5 Cd(111 0.00000 -0.00001 0.00000 0.00000 6 C(13) -0.00001 -0.01631 -0.00582 -0.00544 7 Cd(111 0.00000 0.00000 0.00000 0.00000 8 C(13) -0.00140 -1.57840 -0.56321 -0.52650 9 Cd(111 0.00000 0.00000 0.00000 0.00000 10 O(17) 0.00003 -0.01839 -0.00656 -0.00613 11 Te(125 0.00000 -0.00456 -0.00163 -0.00152 12 O(17) 0.00018 -0.10932 -0.03901 -0.03647 13 Te(125 0.00000 0.00003 0.00001 0.00001 14 Te(125 0.00000 0.00002 0.00001 0.00001 15 H(1) 0.01054 47.13006 16.81718 15.72090 16 Te(125 0.00000 -0.00026 -0.00009 -0.00009 17 H(1) 0.00332 14.85502 5.30064 4.95510 18 Te(125 0.00000 -0.00022 -0.00008 -0.00007 19 H(1) 0.00003 0.11274 0.04023 0.03761 20 Cd(111 0.00000 -0.00001 0.00000 0.00000 21 H(1) -0.00004 -0.18183 -0.06488 -0.06065 22 Cd(111 0.00000 0.00000 0.00000 0.00000 23 H(1) -0.00001 -0.04967 -0.01772 -0.01657 24 Te(125 0.00000 0.00000 0.00000 0.00000 25 Te(125 0.00000 0.00000 0.00000 0.00000 26 Te(125 0.00000 0.00000 0.00000 0.00000 27 Te(125 0.00000 0.00000 0.00000 0.00000 28 Cd(111 0.00000 0.00000 0.00000 0.00000 29 Cd(111 0.00000 0.00000 0.00000 0.00000 30 Cd(111 0.00000 0.00000 0.00000 0.00000 31 Cd(111 0.00000 0.00000 0.00000 0.00000 32 Cd(111 0.00000 0.00000 0.00000 0.00000 33 Cd(111 0.00000 0.00000 0.00000 0.00000 34 Te(125 0.00000 0.00000 0.00000 0.00000 35 Te(125 0.00000 0.00002 0.00001 0.00001 36 Cd(111 0.00000 0.00000 0.00000 0.00000 37 Te(125 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000047 -0.001933 0.001979 2 Atom -0.045371 -0.053165 0.098536 3 Atom -0.000096 -0.000239 0.000335 4 Atom -0.007906 -0.004628 0.012534 5 Atom -0.000511 -0.000694 0.001205 6 Atom 0.007462 -0.003712 -0.003750 7 Atom -0.000197 0.000022 0.000174 8 Atom 0.001495 -0.001024 -0.000471 9 Atom 0.000183 -0.000276 0.000093 10 Atom 0.001312 -0.000632 -0.000681 11 Atom -0.015406 -0.014509 0.029915 12 Atom 0.003067 -0.001779 -0.001288 13 Atom -0.000903 0.001109 -0.000206 14 Atom 0.001575 -0.001120 -0.000455 15 Atom -0.000656 0.002818 -0.002162 16 Atom -0.002059 -0.002455 0.004515 17 Atom 0.000644 0.003759 -0.004403 18 Atom -0.001957 -0.000918 0.002875 19 Atom 0.005798 -0.003809 -0.001988 20 Atom -0.003023 0.001330 0.001694 21 Atom 0.003434 -0.003306 -0.000128 22 Atom -0.000170 -0.002767 0.002937 23 Atom 0.000751 -0.000463 -0.000288 24 Atom -0.000085 0.000080 0.000005 25 Atom -0.000265 0.000172 0.000093 26 Atom 0.000248 -0.000225 -0.000023 27 Atom 0.000175 -0.000145 -0.000030 28 Atom -0.000669 0.000699 -0.000030 29 Atom -0.000142 0.000267 -0.000125 30 Atom 0.000445 -0.000265 -0.000180 31 Atom 0.000790 -0.000544 -0.000246 32 Atom -0.000642 0.000420 0.000221 33 Atom 0.000386 -0.000371 -0.000015 34 Atom 0.000014 0.000123 -0.000137 35 Atom -0.000071 0.000410 -0.000339 36 Atom 0.000059 -0.000029 -0.000030 37 Atom 0.000132 0.000026 -0.000158 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005368 0.003897 0.002757 2 Atom 0.040397 -0.089022 -0.079613 3 Atom 0.000132 0.000323 0.000179 4 Atom 0.008580 -0.007348 -0.009987 5 Atom -0.000112 0.000358 -0.000016 6 Atom 0.000893 0.003489 -0.000477 7 Atom 0.000201 0.000171 0.000342 8 Atom -0.000232 0.000911 -0.000441 9 Atom 0.000106 0.000383 0.000041 10 Atom 0.000044 0.000790 -0.000172 11 Atom 0.000181 -0.001076 -0.006867 12 Atom -0.001180 -0.000973 -0.000757 13 Atom 0.000644 0.000171 0.000963 14 Atom 0.000298 0.000907 -0.000074 15 Atom -0.005837 0.002598 -0.005506 16 Atom -0.000265 -0.001817 0.000616 17 Atom -0.006341 -0.001892 0.000046 18 Atom -0.000670 0.001084 -0.002514 19 Atom 0.000344 0.001305 -0.000494 20 Atom -0.002559 0.000403 -0.002238 21 Atom 0.001133 0.003976 0.000400 22 Atom -0.002608 -0.002362 0.000036 23 Atom -0.000249 0.000447 -0.000124 24 Atom 0.000167 0.000108 0.000190 25 Atom 0.000011 -0.000050 0.000340 26 Atom -0.000119 0.000281 -0.000140 27 Atom 0.000119 0.000201 0.000049 28 Atom -0.000196 -0.000173 0.000692 29 Atom 0.000415 0.000173 0.000312 30 Atom 0.000335 0.000312 0.000088 31 Atom -0.000510 0.000500 -0.000279 32 Atom -0.000247 -0.000300 0.000370 33 Atom -0.000450 0.000222 -0.000391 34 Atom -0.000898 -0.000689 0.000651 35 Atom -0.000842 0.000356 -0.000506 36 Atom 0.000193 0.000159 0.000122 37 Atom 0.000327 0.000135 0.000109 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0065 0.735 0.262 0.245 -0.6622 0.7468 0.0618 1 Cd(111 Bbb -0.0017 0.190 0.068 0.064 -0.4262 -0.4432 0.7886 Bcc 0.0081 -0.925 -0.330 -0.309 0.6163 0.4959 0.6117 Baa -0.0899 -3.687 -1.315 -1.230 0.7436 -0.6649 0.0704 2 S(33) Bbb -0.0859 -3.523 -1.257 -1.175 0.5326 0.6527 0.5388 Bcc 0.1758 7.209 2.572 2.405 -0.4042 -0.3632 0.8395 Baa -0.0003 0.054 0.019 0.018 -0.5721 0.8180 0.0588 3 Te(125 Bbb -0.0002 0.042 0.015 0.014 0.6764 0.5112 -0.5303 Bcc 0.0006 -0.096 -0.034 -0.032 0.4639 0.2637 0.8458 Baa -0.0150 -2.017 -0.720 -0.673 0.7530 -0.6570 -0.0373 4 C(13) Bbb -0.0058 -0.784 -0.280 -0.262 0.5615 0.6119 0.5570 Bcc 0.0209 2.801 0.999 0.934 -0.3431 -0.4404 0.8297 Baa -0.0008 0.086 0.031 0.029 0.5096 0.8561 -0.0857 5 Cd(111 Bbb -0.0005 0.059 0.021 0.020 0.8375 -0.5164 -0.1788 Bcc 0.0013 -0.145 -0.052 -0.048 0.1973 -0.0194 0.9801 Baa -0.0051 -0.686 -0.245 -0.229 -0.2676 0.4596 0.8468 6 C(13) Bbb -0.0034 -0.455 -0.162 -0.152 0.0742 0.8861 -0.4575 Bcc 0.0085 1.141 0.407 0.381 0.9607 0.0596 0.2712 Baa -0.0003 0.036 0.013 0.012 0.7794 -0.6081 0.1508 7 Cd(111 Bbb -0.0002 0.025 0.009 0.008 -0.5304 -0.5124 0.6754 Bcc 0.0005 -0.061 -0.022 -0.020 0.3334 0.6064 0.7219 Baa -0.0013 -0.174 -0.062 -0.058 -0.1166 0.8167 0.5652 8 C(13) Bbb -0.0006 -0.081 -0.029 -0.027 -0.3803 -0.5624 0.7342 Bcc 0.0019 0.255 0.091 0.085 0.9175 -0.1293 0.3762 Baa -0.0003 0.036 0.013 0.012 -0.4207 0.8528 0.3095 9 Cd(111 Bbb -0.0002 0.025 0.009 0.008 -0.5177 -0.5059 0.6900 Bcc 0.0005 -0.061 -0.022 -0.020 0.7450 0.1301 0.6543 Baa -0.0010 0.075 0.027 0.025 -0.2988 0.4033 0.8649 10 O(17) Bbb -0.0006 0.040 0.014 0.013 0.1388 0.9150 -0.3787 Bcc 0.0016 -0.115 -0.041 -0.038 0.9442 -0.0069 0.3294 Baa -0.0155 2.639 0.942 0.880 -0.1561 0.9772 0.1439 11 Te(125 Bbb -0.0154 2.618 0.934 0.873 0.9875 0.1509 0.0463 Bcc 0.0310 -5.257 -1.876 -1.754 -0.0235 -0.1493 0.9885 Baa -0.0027 0.198 0.071 0.066 0.2548 0.7751 0.5782 12 O(17) Bbb -0.0007 0.053 0.019 0.018 0.0175 -0.6015 0.7987 Bcc 0.0035 -0.251 -0.090 -0.084 0.9668 -0.1933 -0.1668 Baa -0.0011 0.189 0.067 0.063 0.9141 -0.3521 0.2012 13 Te(125 Bbb -0.0007 0.112 0.040 0.037 -0.3296 -0.3558 0.8745 Bcc 0.0018 -0.301 -0.108 -0.100 0.2364 0.8657 0.4413 Baa -0.0012 0.206 0.074 0.069 -0.2080 0.9178 0.3382 14 Te(125 Bbb -0.0007 0.123 0.044 0.041 -0.2939 -0.3884 0.8734 Bcc 0.0019 -0.330 -0.118 -0.110 0.9329 0.0823 0.3505 Baa -0.0061 -3.274 -1.168 -1.092 0.3861 0.6526 0.6519 15 H(1) Bbb -0.0040 -2.114 -0.754 -0.705 0.7699 0.1613 -0.6175 Bcc 0.0101 5.388 1.923 1.797 -0.5082 0.7403 -0.4402 Baa -0.0026 0.445 0.159 0.149 0.7222 0.6802 0.1251 16 Te(125 Bbb -0.0024 0.410 0.146 0.137 -0.6449 0.7277 -0.2337 Bcc 0.0050 -0.856 -0.305 -0.285 -0.2500 0.0881 0.9642 Baa -0.0059 -3.136 -1.119 -1.046 0.5756 0.3753 0.7265 17 H(1) Bbb -0.0030 -1.582 -0.564 -0.528 -0.5304 -0.5049 0.6810 Bcc 0.0088 4.718 1.683 1.574 -0.6224 0.7773 0.0916 Baa -0.0023 0.391 0.140 0.131 0.7517 0.6413 0.1538 18 Te(125 Bbb -0.0021 0.352 0.126 0.117 0.6296 -0.6283 -0.4570 Bcc 0.0044 -0.744 -0.265 -0.248 0.1964 -0.4404 0.8761 Baa -0.0040 -2.124 -0.758 -0.709 -0.0715 0.9562 0.2837 19 H(1) Bbb -0.0020 -1.086 -0.388 -0.362 -0.1447 -0.2914 0.9456 Bcc 0.0060 3.211 1.146 1.071 0.9869 0.0266 0.1592 Baa -0.0043 0.485 0.173 0.162 0.8870 0.4488 0.1084 20 Cd(111 Bbb -0.0001 0.010 0.004 0.003 -0.3653 0.5387 0.7592 Bcc 0.0044 -0.495 -0.177 -0.165 -0.2823 0.7130 -0.6418 Baa -0.0035 -1.890 -0.674 -0.631 -0.2678 0.9422 0.2016 21 H(1) Bbb -0.0026 -1.394 -0.497 -0.465 -0.4806 -0.3120 0.8196 Bcc 0.0062 3.284 1.172 1.095 0.8351 0.1226 0.5363 Baa -0.0046 0.522 0.186 0.174 0.5672 0.8050 0.1740 22 Cd(111 Bbb 0.0001 -0.015 -0.005 -0.005 0.6300 -0.5602 0.5378 Bcc 0.0045 -0.507 -0.181 -0.169 -0.5304 0.1954 0.8249 Baa -0.0005 -0.282 -0.101 -0.094 0.0369 0.9139 0.4042 23 H(1) Bbb -0.0004 -0.236 -0.084 -0.079 -0.3920 -0.3589 0.8471 Bcc 0.0010 0.518 0.185 0.173 0.9192 -0.1897 0.3450 Baa -0.0002 0.032 0.012 0.011 0.8009 -0.5852 0.1264 24 Te(125 Bbb -0.0001 0.024 0.008 0.008 -0.4161 -0.3923 0.8203 Bcc 0.0003 -0.056 -0.020 -0.019 0.4305 0.7096 0.5577 Baa -0.0003 0.049 0.018 0.016 0.8752 -0.2999 0.3795 25 Te(125 Bbb -0.0002 0.031 0.011 0.010 -0.4826 -0.5962 0.6416 Bcc 0.0005 -0.081 -0.029 -0.027 -0.0338 0.7447 0.6665 Baa -0.0003 0.051 0.018 0.017 -0.0766 0.8553 0.5124 26 Te(125 Bbb -0.0002 0.029 0.010 0.010 -0.5817 -0.4557 0.6738 Bcc 0.0005 -0.080 -0.028 -0.027 0.8098 -0.2464 0.5324 Baa -0.0002 0.032 0.011 0.011 -0.4360 0.8529 0.2872 27 Te(125 Bbb -0.0001 0.024 0.009 0.008 -0.3486 -0.4542 0.8198 Bcc 0.0003 -0.056 -0.020 -0.019 0.8297 0.2573 0.4954 Baa -0.0007 0.081 0.029 0.027 0.9752 0.0273 0.2197 28 Cd(111 Bbb -0.0004 0.050 0.018 0.017 -0.1717 -0.5331 0.8284 Bcc 0.0012 -0.131 -0.047 -0.044 -0.1397 0.8456 0.5152 Baa -0.0004 0.046 0.016 0.015 0.8168 -0.5636 0.1237 29 Cd(111 Bbb -0.0003 0.032 0.011 0.011 -0.3243 -0.2712 0.9062 Bcc 0.0007 -0.078 -0.028 -0.026 0.4772 0.7803 0.4043 Baa -0.0004 0.046 0.017 0.015 -0.4351 0.8607 0.2644 30 Cd(111 Bbb -0.0003 0.033 0.012 0.011 -0.2079 -0.3818 0.9006 Bcc 0.0007 -0.079 -0.028 -0.026 0.8761 0.3369 0.3450 Baa -0.0008 0.085 0.030 0.028 0.2081 0.9288 0.3065 31 Cd(111 Bbb -0.0004 0.049 0.018 0.016 -0.4384 -0.1915 0.8781 Bcc 0.0012 -0.135 -0.048 -0.045 0.8743 -0.3171 0.3674 Baa -0.0008 0.085 0.030 0.028 0.9605 0.1242 0.2491 32 Cd(111 Bbb -0.0001 0.006 0.002 0.002 -0.1116 -0.6481 0.7533 Bcc 0.0008 -0.091 -0.033 -0.030 -0.2551 0.7513 0.6087 Baa -0.0007 0.079 0.028 0.026 0.2776 0.8699 0.4078 33 Cd(111 Bbb -0.0001 0.009 0.003 0.003 -0.5689 -0.1932 0.7994 Bcc 0.0008 -0.088 -0.031 -0.029 0.7742 -0.4539 0.4412 Baa -0.0008 0.144 0.051 0.048 0.7876 0.5644 0.2472 34 Te(125 Bbb -0.0007 0.113 0.040 0.038 0.1271 -0.5414 0.8311 Bcc 0.0015 -0.257 -0.092 -0.086 -0.6029 0.6232 0.4982 Baa -0.0007 0.120 0.043 0.040 0.7625 0.6333 0.1321 35 Te(125 Bbb -0.0006 0.097 0.035 0.032 -0.3245 0.1978 0.9250 Bcc 0.0013 -0.217 -0.078 -0.073 -0.5597 0.7482 -0.3564 Baa -0.0002 0.021 0.007 0.007 -0.6502 0.7560 0.0749 36 Cd(111 Bbb -0.0001 0.016 0.006 0.005 -0.3303 -0.3701 0.8683 Bcc 0.0003 -0.037 -0.013 -0.012 0.6842 0.5398 0.4904 Baa -0.0003 0.043 0.015 0.014 -0.6632 0.7433 0.0873 37 Te(125 Bbb -0.0002 0.035 0.013 0.012 -0.1469 -0.2437 0.9587 Bcc 0.0005 -0.078 -0.028 -0.026 0.7339 0.6229 0.2708 --------------------------------------------------------------------------------- 1|1|UNPC-FSTI|FOpt|UB3LYP|LANL2DZ|C3H5Cd13O2S1Te13(2)|FSTI30|23-Oct-20 11|0||# opt b3lyp/lanl2dz geom=connectivity||MPAQD OPT||0,2|Cd,-5.3849 713313,-0.2869520119,-1.7715617238|S,-4.6784063877,-0.6120341264,-4.40 00260675|Te,-3.1287576839,0.1291098947,4.2403433584|C,-4.5949096578,1. 1199160254,-5.1792158155|Cd,-0.886093069,-0.02241564,2.4185080858|C,-3 .4302253665,1.2114011237,-6.1735501832|Cd,-4.741306227,2.4315566901,3. 57097771|C,-3.4294595365,2.5313837537,-6.9190116552|Cd,-4.7780329088,- 2.221138192,3.9015850826|O,-2.2586136441,2.6941258485,-7.6472998156|Te ,-2.2903948548,-0.3141263381,-2.1493172128|O,-4.331410123,3.3816895879 ,-6.924259738|Te,-6.5383047924,2.3701367612,-1.3047982351|Te,-6.593907 1014,-2.8196847088,-0.9282694538|H,-5.5572574934,1.2715735283,-5.67896 25402|Te,0.5588423675,2.2029990885,1.2488411978|H,-4.5091111538,1.8690 136596,-4.388508879|Te,0.5108594815,-2.3948881811,1.5230409335|H,-2.46 46721598,1.0905740538,-5.6692558251|Cd,-1.0331397418,-2.6139954513,-0. 9715736644|H,-3.4893874329,0.4054004284,-6.9174945781|Cd,-0.970636484, 2.0761503353,-1.2501025259|H,-2.2686884563,3.5448157817,-8.1436346574| Te,-7.5869127769,2.8076931464,3.8359917629|Te,-3.876651396,4.936835432 7,2.4214423317|Te,-3.9482749545,-4.8703555879,3.1095194245|Te,-7.62915 43227,-2.5025965351,4.2299623089|Cd,-4.4145339846,4.0457291747,-0.3411 103519|Cd,-8.128254032,1.9794518126,1.0564940175|Cd,-8.1607050245,-2.0 832521271,1.35863767|Cd,-4.4896589037,-4.3766312719,0.2471288212|Cd,-1 .3242062672,4.3856945243,1.2564273582|Cd,-1.3966779194,-4.5279991286,1 .8615893126|Te,-1.9221554012,4.7491411348,-1.6599325735|Te,-2.01610401 54,-5.3042883774,-0.9627251492|Cd,-8.6811814281,0.1558095891,3.9639667 879|Te,-10.1885458163,-0.0188436977,1.4041545216||Version=IA32W-G09Rev B.01|State=2-A|HF=-1008.4488218|S2=0.753379|S2-1=0.|S2A=0.750009|RMSD= 4.213e-009|RMSF=4.448e-006|Dipole=1.0016648,0.1617985,0.2430874|Quadru pole=-2.7032816,-5.7093034,8.4125851,3.9063556,-8.4245001,-2.8325033|P G=C01 [X(C3H5Cd13O2S1Te13)]||@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 2 days 12 hours 41 minutes 4.0 seconds. File lengths (MBytes): RWF= 182 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 23 03:07:32 2011.