Entering Link 1 = C:\G09W\l1.exe PID= 3908. 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. 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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 27-Oct-2011 ****************************************** %chk=C:\G09W\CdSe16 MSA\cdse16 MSA.chk %MEM=100MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------- # 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; -------------- cdse16 msa OPT -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Cd -5.31759 0.28187 -4.45882 C -4.91083 0.06826 -9.29144 Se -4.69576 -0.10577 -0.24143 C -4.58587 -0.16004 -7.80418 Cd -2.16508 -0.16602 -0.10947 C -3.2109 0.45371 -7.48021 Cd -5.81425 1.98691 0.64968 C -2.13322 -0.21706 -8.35262 Cd -5.88334 -2.29059 0.24044 O -1.80894 0.32835 -9.63434 H -3.23119 1.50416 -7.68249 Se -2.58771 0.19773 -4.209 O -6.27032 0.20118 -9.71497 Se -6.47832 2.51878 -3.38266 O -3.85271 0.14701 -10.2496 Se -6.55542 -2.07987 -3.83048 O -1.45716 -1.38566 -7.88062 Se -0.92774 2.00299 -0.28461 H -4.16384 -0.17692 -11.09771 Se -0.99219 -2.31043 -0.65641 H -1.20231 -1.93192 -8.62864 Cd -1.87468 -2.0687 -3.07431 S -5.83602 0.61099 -6.79969 Cd -1.82731 2.21559 -2.69985 Se -8.32 1.99217 0.81973 H -4.56365 -1.20992 -7.59971 Se -4.54586 4.14578 0.49387 Se -4.69439 -4.4256 -0.30397 H -2.98388 0.2946 -6.44725 Se -8.38354 -2.26104 0.40844 Cd -4.67588 3.90135 -2.07494 Cd -8.39863 1.7737 -1.75798 Cd -8.4554 -1.58036 -2.084 Cd -4.79711 -3.72829 -2.79234 Cd -1.99093 4.10182 0.73456 Cd -2.14669 -4.51427 -0.02789 Se -2.46507 4.64931 -3.0957 Se -2.59369 -4.37044 -3.90171 Cd -1.29182 6.06831 -1.27011 Se -0.56539 6.1804 1.20861 Cd -1.53829 -6.12819 -2.3132 Se -0.83408 -6.70933 0.1047 Cd -9.51984 -0.19615 1.41673 Se -10.27715 0.17395 -2.39382 Se -11.94668 -0.3118 2.23849 Cd -11.82832 0.04747 -0.3201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 2.7426 estimate D2E/DX2 ! ! R2 R(1,14) 2.7403 estimate D2E/DX2 ! ! R3 R(1,16) 2.7395 estimate D2E/DX2 ! ! R4 R(1,23) 2.4201 estimate D2E/DX2 ! ! R5 R(2,4) 1.5394 estimate D2E/DX2 ! ! R6 R(2,13) 1.4301 estimate D2E/DX2 ! ! R7 R(2,15) 1.4296 estimate D2E/DX2 ! ! R8 R(3,5) 2.5348 estimate D2E/DX2 ! ! R9 R(3,7) 2.5346 estimate D2E/DX2 ! ! R10 R(3,9) 2.533 estimate D2E/DX2 ! ! R11 R(4,6) 1.5402 estimate D2E/DX2 ! ! R12 R(4,23) 1.7794 estimate D2E/DX2 ! ! R13 R(4,26) 1.0698 estimate D2E/DX2 ! ! R14 R(5,18) 2.5033 estimate D2E/DX2 ! ! R15 R(5,20) 2.5047 estimate D2E/DX2 ! ! R16 R(6,8) 1.5403 estimate D2E/DX2 ! ! R17 R(6,11) 1.0699 estimate D2E/DX2 ! ! R18 R(6,29) 1.0695 estimate D2E/DX2 ! ! R19 R(7,25) 2.5115 estimate D2E/DX2 ! ! R20 R(7,27) 2.5088 estimate D2E/DX2 ! ! R21 R(8,10) 1.4302 estimate D2E/DX2 ! ! R22 R(8,17) 1.4302 estimate D2E/DX2 ! ! R23 R(9,28) 2.5037 estimate D2E/DX2 ! ! R24 R(9,30) 2.506 estimate D2E/DX2 ! ! R25 R(12,22) 2.633 estimate D2E/DX2 ! ! R26 R(12,24) 2.632 estimate D2E/DX2 ! ! R27 R(14,31) 2.6211 estimate D2E/DX2 ! ! R28 R(14,32) 2.6234 estimate D2E/DX2 ! ! R29 R(15,19) 0.9597 estimate D2E/DX2 ! ! R30 R(16,33) 2.6286 estimate D2E/DX2 ! ! R31 R(16,34) 2.6243 estimate D2E/DX2 ! ! R32 R(17,21) 0.9607 estimate D2E/DX2 ! ! R33 R(18,24) 2.5861 estimate D2E/DX2 ! ! R34 R(18,35) 2.564 estimate D2E/DX2 ! ! R35 R(20,22) 2.5852 estimate D2E/DX2 ! ! R36 R(20,36) 2.5661 estimate D2E/DX2 ! ! R37 R(22,38) 2.5494 estimate D2E/DX2 ! ! R38 R(24,37) 2.5468 estimate D2E/DX2 ! ! R39 R(25,32) 2.5881 estimate D2E/DX2 ! ! R40 R(25,43) 2.5661 estimate D2E/DX2 ! ! R41 R(27,31) 2.5837 estimate D2E/DX2 ! ! R42 R(27,35) 2.5666 estimate D2E/DX2 ! ! R43 R(28,34) 2.5863 estimate D2E/DX2 ! ! R44 R(28,36) 2.5642 estimate D2E/DX2 ! ! R45 R(30,33) 2.5847 estimate D2E/DX2 ! ! R46 R(30,43) 2.5635 estimate D2E/DX2 ! ! R47 R(31,37) 2.5474 estimate D2E/DX2 ! ! R48 R(32,44) 2.548 estimate D2E/DX2 ! ! R49 R(33,44) 2.548 estimate D2E/DX2 ! ! R50 R(34,38) 2.5491 estimate D2E/DX2 ! ! R51 R(35,39) 2.8939 estimate D2E/DX2 ! ! R52 R(35,40) 2.5646 estimate D2E/DX2 ! ! R53 R(36,41) 2.8631 estimate D2E/DX2 ! ! R54 R(36,42) 2.561 estimate D2E/DX2 ! ! R55 R(37,39) 2.5928 estimate D2E/DX2 ! ! R56 R(38,41) 2.5936 estimate D2E/DX2 ! ! R57 R(39,40) 2.5854 estimate D2E/DX2 ! ! R58 R(41,42) 2.5845 estimate D2E/DX2 ! ! R59 R(43,45) 2.5648 estimate D2E/DX2 ! ! R60 R(43,46) 2.8991 estimate D2E/DX2 ! ! R61 R(44,46) 2.5928 estimate D2E/DX2 ! ! R62 R(45,46) 2.5864 estimate D2E/DX2 ! ! A1 A(12,1,14) 114.2608 estimate D2E/DX2 ! ! A2 A(12,1,16) 113.7291 estimate D2E/DX2 ! ! A3 A(12,1,23) 107.7887 estimate D2E/DX2 ! ! A4 A(14,1,16) 114.9782 estimate D2E/DX2 ! ! A5 A(14,1,23) 100.2598 estimate D2E/DX2 ! ! A6 A(16,1,23) 104.0227 estimate D2E/DX2 ! ! A7 A(4,2,13) 120.0383 estimate D2E/DX2 ! ! A8 A(4,2,15) 119.963 estimate D2E/DX2 ! ! A9 A(13,2,15) 119.9987 estimate D2E/DX2 ! ! A10 A(5,3,7) 116.2238 estimate D2E/DX2 ! ! A11 A(5,3,9) 115.9554 estimate D2E/DX2 ! ! A12 A(7,3,9) 116.0002 estimate D2E/DX2 ! ! A13 A(2,4,6) 109.4253 estimate D2E/DX2 ! ! A14 A(2,4,23) 109.4401 estimate D2E/DX2 ! ! A15 A(2,4,26) 109.5468 estimate D2E/DX2 ! ! A16 A(6,4,23) 109.6205 estimate D2E/DX2 ! ! A17 A(6,4,26) 109.4094 estimate D2E/DX2 ! ! A18 A(23,4,26) 109.3854 estimate D2E/DX2 ! ! A19 A(3,5,18) 117.9852 estimate D2E/DX2 ! ! A20 A(3,5,20) 118.4569 estimate D2E/DX2 ! ! A21 A(18,5,20) 119.6766 estimate D2E/DX2 ! ! A22 A(4,6,8) 109.3865 estimate D2E/DX2 ! ! A23 A(4,6,11) 109.544 estimate D2E/DX2 ! ! A24 A(4,6,29) 109.4726 estimate D2E/DX2 ! ! A25 A(8,6,11) 109.497 estimate D2E/DX2 ! ! A26 A(8,6,29) 109.4957 estimate D2E/DX2 ! ! A27 A(11,6,29) 109.4315 estimate D2E/DX2 ! ! A28 A(3,7,25) 117.7621 estimate D2E/DX2 ! ! A29 A(3,7,27) 117.7457 estimate D2E/DX2 ! ! A30 A(25,7,27) 120.4526 estimate D2E/DX2 ! ! A31 A(6,8,10) 120.0108 estimate D2E/DX2 ! ! A32 A(6,8,17) 119.9765 estimate D2E/DX2 ! ! A33 A(10,8,17) 120.0127 estimate D2E/DX2 ! ! A34 A(3,9,28) 118.1337 estimate D2E/DX2 ! ! A35 A(3,9,30) 118.0566 estimate D2E/DX2 ! ! A36 A(28,9,30) 119.8953 estimate D2E/DX2 ! ! A37 A(1,12,22) 109.5855 estimate D2E/DX2 ! ! A38 A(1,12,24) 108.4377 estimate D2E/DX2 ! ! A39 A(22,12,24) 109.5476 estimate D2E/DX2 ! ! A40 A(1,14,31) 109.5865 estimate D2E/DX2 ! ! A41 A(1,14,32) 108.7491 estimate D2E/DX2 ! ! A42 A(31,14,32) 110.1321 estimate D2E/DX2 ! ! A43 A(2,15,19) 109.4958 estimate D2E/DX2 ! ! A44 A(1,16,33) 108.3706 estimate D2E/DX2 ! ! A45 A(1,16,34) 109.2397 estimate D2E/DX2 ! ! A46 A(33,16,34) 109.9273 estimate D2E/DX2 ! ! A47 A(8,17,21) 109.4536 estimate D2E/DX2 ! ! A48 A(5,18,24) 87.9734 estimate D2E/DX2 ! ! A49 A(5,18,35) 118.457 estimate D2E/DX2 ! ! A50 A(24,18,35) 99.1892 estimate D2E/DX2 ! ! A51 A(5,20,22) 87.9557 estimate D2E/DX2 ! ! A52 A(5,20,36) 118.1083 estimate D2E/DX2 ! ! A53 A(22,20,36) 98.9635 estimate D2E/DX2 ! ! A54 A(12,22,20) 125.1687 estimate D2E/DX2 ! ! A55 A(12,22,38) 124.1192 estimate D2E/DX2 ! ! A56 A(20,22,38) 108.3843 estimate D2E/DX2 ! ! A57 A(1,23,4) 109.6696 estimate D2E/DX2 ! ! A58 A(12,24,18) 124.9578 estimate D2E/DX2 ! ! A59 A(12,24,37) 124.83 estimate D2E/DX2 ! ! A60 A(18,24,37) 108.1087 estimate D2E/DX2 ! ! A61 A(7,25,32) 87.8623 estimate D2E/DX2 ! ! A62 A(7,25,43) 118.716 estimate D2E/DX2 ! ! A63 A(32,25,43) 98.3677 estimate D2E/DX2 ! ! A64 A(7,27,31) 87.4148 estimate D2E/DX2 ! ! A65 A(7,27,35) 118.8633 estimate D2E/DX2 ! ! A66 A(31,27,35) 98.147 estimate D2E/DX2 ! ! A67 A(9,28,34) 87.7325 estimate D2E/DX2 ! ! A68 A(9,28,36) 118.5494 estimate D2E/DX2 ! ! A69 A(34,28,36) 98.7649 estimate D2E/DX2 ! ! A70 A(9,30,33) 88.0628 estimate D2E/DX2 ! ! A71 A(9,30,43) 118.5611 estimate D2E/DX2 ! ! A72 A(33,30,43) 98.9071 estimate D2E/DX2 ! ! A73 A(14,31,27) 125.4889 estimate D2E/DX2 ! ! A74 A(14,31,37) 123.4877 estimate D2E/DX2 ! ! A75 A(27,31,37) 109.0836 estimate D2E/DX2 ! ! A76 A(14,32,25) 124.7914 estimate D2E/DX2 ! ! A77 A(14,32,44) 124.2934 estimate D2E/DX2 ! ! A78 A(25,32,44) 108.901 estimate D2E/DX2 ! ! A79 A(16,33,30) 124.7886 estimate D2E/DX2 ! ! A80 A(16,33,44) 124.5296 estimate D2E/DX2 ! ! A81 A(30,33,44) 108.569 estimate D2E/DX2 ! ! A82 A(16,34,28) 125.2113 estimate D2E/DX2 ! ! A83 A(16,34,38) 124.4182 estimate D2E/DX2 ! ! A84 A(28,34,38) 108.4497 estimate D2E/DX2 ! ! A85 A(18,35,27) 112.9243 estimate D2E/DX2 ! ! A86 A(18,35,39) 100.4119 estimate D2E/DX2 ! ! A87 A(18,35,40) 120.4257 estimate D2E/DX2 ! ! A88 A(27,35,39) 99.4322 estimate D2E/DX2 ! ! A89 A(27,35,40) 123.8324 estimate D2E/DX2 ! ! A90 A(20,36,28) 113.0136 estimate D2E/DX2 ! ! A91 A(20,36,41) 101.1287 estimate D2E/DX2 ! ! A92 A(20,36,42) 121.2115 estimate D2E/DX2 ! ! A93 A(28,36,41) 98.3188 estimate D2E/DX2 ! ! A94 A(28,36,42) 122.9876 estimate D2E/DX2 ! ! A95 A(24,37,31) 82.7886 estimate D2E/DX2 ! ! A96 A(24,37,39) 107.4712 estimate D2E/DX2 ! ! A97 A(31,37,39) 105.7398 estimate D2E/DX2 ! ! A98 A(22,38,34) 82.8252 estimate D2E/DX2 ! ! A99 A(22,38,41) 107.3578 estimate D2E/DX2 ! ! A100 A(34,38,41) 104.8276 estimate D2E/DX2 ! ! A101 A(35,39,37) 90.3743 estimate D2E/DX2 ! ! A102 A(37,39,40) 145.6797 estimate D2E/DX2 ! ! A103 A(36,41,38) 91.1672 estimate D2E/DX2 ! ! A104 A(38,41,42) 146.7448 estimate D2E/DX2 ! ! A105 A(25,43,30) 112.8392 estimate D2E/DX2 ! ! A106 A(25,43,45) 123.7397 estimate D2E/DX2 ! ! A107 A(25,43,46) 99.2809 estimate D2E/DX2 ! ! A108 A(30,43,45) 120.6049 estimate D2E/DX2 ! ! A109 A(30,43,46) 100.6613 estimate D2E/DX2 ! ! A110 A(32,44,33) 82.8085 estimate D2E/DX2 ! ! A111 A(32,44,46) 105.7899 estimate D2E/DX2 ! ! A112 A(33,44,46) 107.2717 estimate D2E/DX2 ! ! A113 A(43,46,44) 90.3941 estimate D2E/DX2 ! ! A114 A(44,46,45) 145.6255 estimate D2E/DX2 ! ! D1 D(14,1,12,22) 126.4563 estimate D2E/DX2 ! ! D2 D(14,1,12,24) 6.9202 estimate D2E/DX2 ! ! D3 D(16,1,12,22) -8.2979 estimate D2E/DX2 ! ! D4 D(16,1,12,24) -127.834 estimate D2E/DX2 ! ! D5 D(23,1,12,22) -123.0699 estimate D2E/DX2 ! ! D6 D(23,1,12,24) 117.394 estimate D2E/DX2 ! ! D7 D(12,1,14,31) -7.5556 estimate D2E/DX2 ! ! D8 D(12,1,14,32) -127.9916 estimate D2E/DX2 ! ! D9 D(16,1,14,31) 126.6225 estimate D2E/DX2 ! ! D10 D(16,1,14,32) 6.1866 estimate D2E/DX2 ! ! D11 D(23,1,14,31) -122.5245 estimate D2E/DX2 ! ! D12 D(23,1,14,32) 117.0396 estimate D2E/DX2 ! ! D13 D(12,1,16,33) 128.2562 estimate D2E/DX2 ! ! D14 D(12,1,16,34) 8.5021 estimate D2E/DX2 ! ! D15 D(14,1,16,33) -6.1645 estimate D2E/DX2 ! ! D16 D(14,1,16,34) -125.9185 estimate D2E/DX2 ! ! D17 D(23,1,16,33) -114.759 estimate D2E/DX2 ! ! D18 D(23,1,16,34) 125.4869 estimate D2E/DX2 ! ! D19 D(12,1,23,4) 31.5599 estimate D2E/DX2 ! ! D20 D(14,1,23,4) 151.3357 estimate D2E/DX2 ! ! D21 D(16,1,23,4) -89.4864 estimate D2E/DX2 ! ! D22 D(13,2,4,6) -150.0523 estimate D2E/DX2 ! ! D23 D(13,2,4,23) -29.9168 estimate D2E/DX2 ! ! D24 D(13,2,4,26) 90.0053 estimate D2E/DX2 ! ! D25 D(15,2,4,6) 29.9651 estimate D2E/DX2 ! ! D26 D(15,2,4,23) 150.1006 estimate D2E/DX2 ! ! D27 D(15,2,4,26) -89.9773 estimate D2E/DX2 ! ! D28 D(4,2,15,19) 149.7547 estimate D2E/DX2 ! ! D29 D(13,2,15,19) -30.2279 estimate D2E/DX2 ! ! D30 D(7,3,5,18) -30.8606 estimate D2E/DX2 ! ! D31 D(7,3,5,20) 171.3635 estimate D2E/DX2 ! ! D32 D(9,3,5,18) -172.4208 estimate D2E/DX2 ! ! D33 D(9,3,5,20) 29.8034 estimate D2E/DX2 ! ! D34 D(5,3,7,25) -172.36 estimate D2E/DX2 ! ! D35 D(5,3,7,27) 30.1123 estimate D2E/DX2 ! ! D36 D(9,3,7,25) -30.8171 estimate D2E/DX2 ! ! D37 D(9,3,7,27) 171.6552 estimate D2E/DX2 ! ! D38 D(5,3,9,28) -29.5985 estimate D2E/DX2 ! ! D39 D(5,3,9,30) 172.6658 estimate D2E/DX2 ! ! D40 D(7,3,9,28) -171.2455 estimate D2E/DX2 ! ! D41 D(7,3,9,30) 31.0188 estimate D2E/DX2 ! ! D42 D(2,4,6,8) -59.9605 estimate D2E/DX2 ! ! D43 D(2,4,6,11) 60.0637 estimate D2E/DX2 ! ! D44 D(2,4,6,29) -179.9394 estimate D2E/DX2 ! ! D45 D(23,4,6,8) -179.9856 estimate D2E/DX2 ! ! D46 D(23,4,6,11) -59.9614 estimate D2E/DX2 ! ! D47 D(23,4,6,29) 60.0354 estimate D2E/DX2 ! ! D48 D(26,4,6,8) 60.0661 estimate D2E/DX2 ! ! D49 D(26,4,6,11) -179.9097 estimate D2E/DX2 ! ! D50 D(26,4,6,29) -59.9128 estimate D2E/DX2 ! ! D51 D(2,4,23,1) -179.2642 estimate D2E/DX2 ! ! D52 D(6,4,23,1) -59.2482 estimate D2E/DX2 ! ! D53 D(26,4,23,1) 60.7148 estimate D2E/DX2 ! ! D54 D(3,5,18,24) -64.4043 estimate D2E/DX2 ! ! D55 D(3,5,18,35) 34.9522 estimate D2E/DX2 ! ! D56 D(20,5,18,24) 93.0925 estimate D2E/DX2 ! ! D57 D(20,5,18,35) -167.5509 estimate D2E/DX2 ! ! D58 D(3,5,20,22) 64.7557 estimate D2E/DX2 ! ! D59 D(3,5,20,36) -34.3169 estimate D2E/DX2 ! ! D60 D(18,5,20,22) -92.636 estimate D2E/DX2 ! ! D61 D(18,5,20,36) 168.2914 estimate D2E/DX2 ! ! D62 D(4,6,8,10) 89.9897 estimate D2E/DX2 ! ! D63 D(4,6,8,17) -89.9967 estimate D2E/DX2 ! ! D64 D(11,6,8,10) -30.0633 estimate D2E/DX2 ! ! D65 D(11,6,8,17) 149.9503 estimate D2E/DX2 ! ! D66 D(29,6,8,10) -150.0455 estimate D2E/DX2 ! ! D67 D(29,6,8,17) 29.9681 estimate D2E/DX2 ! ! D68 D(3,7,25,32) -63.8971 estimate D2E/DX2 ! ! D69 D(3,7,25,43) 34.4748 estimate D2E/DX2 ! ! D70 D(27,7,25,32) 92.9975 estimate D2E/DX2 ! ! D71 D(27,7,25,43) -168.6305 estimate D2E/DX2 ! ! D72 D(3,7,27,31) 64.225 estimate D2E/DX2 ! ! D73 D(3,7,27,35) -33.6547 estimate D2E/DX2 ! ! D74 D(25,7,27,31) -92.6733 estimate D2E/DX2 ! ! D75 D(25,7,27,35) 169.447 estimate D2E/DX2 ! ! D76 D(6,8,17,21) 150.0722 estimate D2E/DX2 ! ! D77 D(10,8,17,21) -29.9142 estimate D2E/DX2 ! ! D78 D(3,9,28,34) -64.5739 estimate D2E/DX2 ! ! D79 D(3,9,28,36) 34.1727 estimate D2E/DX2 ! ! D80 D(30,9,28,34) 92.7405 estimate D2E/DX2 ! ! D81 D(30,9,28,36) -168.5129 estimate D2E/DX2 ! ! D82 D(3,9,30,33) 64.3585 estimate D2E/DX2 ! ! D83 D(3,9,30,43) -34.7309 estimate D2E/DX2 ! ! D84 D(28,9,30,33) -92.9731 estimate D2E/DX2 ! ! D85 D(28,9,30,43) 167.9375 estimate D2E/DX2 ! ! D86 D(1,12,22,20) -107.7471 estimate D2E/DX2 ! ! D87 D(1,12,22,38) 52.8883 estimate D2E/DX2 ! ! D88 D(24,12,22,20) 11.1054 estimate D2E/DX2 ! ! D89 D(24,12,22,38) 171.7408 estimate D2E/DX2 ! ! D90 D(1,12,24,18) 108.9601 estimate D2E/DX2 ! ! D91 D(1,12,24,37) -52.5639 estimate D2E/DX2 ! ! D92 D(22,12,24,18) -10.5998 estimate D2E/DX2 ! ! D93 D(22,12,24,37) -172.1237 estimate D2E/DX2 ! ! D94 D(1,14,31,27) -109.1582 estimate D2E/DX2 ! ! D95 D(1,14,31,37) 53.2377 estimate D2E/DX2 ! ! D96 D(32,14,31,27) 10.4327 estimate D2E/DX2 ! ! D97 D(32,14,31,37) 172.8286 estimate D2E/DX2 ! ! D98 D(1,14,32,25) 109.8273 estimate D2E/DX2 ! ! D99 D(1,14,32,44) -52.2151 estimate D2E/DX2 ! ! D100 D(31,14,32,25) -10.271 estimate D2E/DX2 ! ! D101 D(31,14,32,44) -172.3133 estimate D2E/DX2 ! ! D102 D(1,16,33,30) -109.1621 estimate D2E/DX2 ! ! D103 D(1,16,33,44) 52.4002 estimate D2E/DX2 ! ! D104 D(34,16,33,30) 10.1602 estimate D2E/DX2 ! ! D105 D(34,16,33,44) 171.7226 estimate D2E/DX2 ! ! D106 D(1,16,34,28) 108.5321 estimate D2E/DX2 ! ! D107 D(1,16,34,38) -53.8487 estimate D2E/DX2 ! ! D108 D(33,16,34,28) -10.2575 estimate D2E/DX2 ! ! D109 D(33,16,34,38) -172.6384 estimate D2E/DX2 ! ! D110 D(5,18,24,12) -24.2628 estimate D2E/DX2 ! ! D111 D(5,18,24,37) 139.8532 estimate D2E/DX2 ! ! D112 D(35,18,24,12) -142.7702 estimate D2E/DX2 ! ! D113 D(35,18,24,37) 21.3458 estimate D2E/DX2 ! ! D114 D(5,18,35,27) -35.8611 estimate D2E/DX2 ! ! D115 D(5,18,35,39) -140.8495 estimate D2E/DX2 ! ! D116 D(5,18,35,40) 162.4377 estimate D2E/DX2 ! ! D117 D(24,18,35,27) 56.8288 estimate D2E/DX2 ! ! D118 D(24,18,35,39) -48.1596 estimate D2E/DX2 ! ! D119 D(24,18,35,40) -104.8724 estimate D2E/DX2 ! ! D120 D(5,20,22,12) 23.5084 estimate D2E/DX2 ! ! D121 D(5,20,22,38) -139.6775 estimate D2E/DX2 ! ! D122 D(36,20,22,12) 141.649 estimate D2E/DX2 ! ! D123 D(36,20,22,38) -21.5368 estimate D2E/DX2 ! ! D124 D(5,20,36,28) 36.1491 estimate D2E/DX2 ! ! D125 D(5,20,36,41) 140.2576 estimate D2E/DX2 ! ! D126 D(5,20,36,42) -162.2279 estimate D2E/DX2 ! ! D127 D(22,20,36,28) -56.3331 estimate D2E/DX2 ! ! D128 D(22,20,36,41) 47.7754 estimate D2E/DX2 ! ! D129 D(22,20,36,42) 105.2899 estimate D2E/DX2 ! ! D130 D(12,22,38,34) -76.388 estimate D2E/DX2 ! ! D131 D(12,22,38,41) -179.7375 estimate D2E/DX2 ! ! D132 D(20,22,38,34) 87.0155 estimate D2E/DX2 ! ! D133 D(20,22,38,41) -16.334 estimate D2E/DX2 ! ! D134 D(12,24,37,31) 77.6351 estimate D2E/DX2 ! ! D135 D(12,24,37,39) -178.0748 estimate D2E/DX2 ! ! D136 D(18,24,37,31) -86.5062 estimate D2E/DX2 ! ! D137 D(18,24,37,39) 17.7838 estimate D2E/DX2 ! ! D138 D(7,25,32,14) -23.8891 estimate D2E/DX2 ! ! D139 D(7,25,32,44) 140.4922 estimate D2E/DX2 ! ! D140 D(43,25,32,14) -142.6062 estimate D2E/DX2 ! ! D141 D(43,25,32,44) 21.7751 estimate D2E/DX2 ! ! D142 D(7,25,43,30) -35.6168 estimate D2E/DX2 ! ! D143 D(7,25,43,45) 163.3646 estimate D2E/DX2 ! ! D144 D(7,25,43,46) -141.4137 estimate D2E/DX2 ! ! D145 D(32,25,43,30) 56.5376 estimate D2E/DX2 ! ! D146 D(32,25,43,45) -104.4809 estimate D2E/DX2 ! ! D147 D(32,25,43,46) -49.2593 estimate D2E/DX2 ! ! D148 D(7,27,31,14) 23.7695 estimate D2E/DX2 ! ! D149 D(7,27,31,37) -140.7504 estimate D2E/DX2 ! ! D150 D(35,27,31,14) 142.5645 estimate D2E/DX2 ! ! D151 D(35,27,31,37) -21.9555 estimate D2E/DX2 ! ! D152 D(7,27,35,18) 35.3239 estimate D2E/DX2 ! ! D153 D(7,27,35,39) 140.9386 estimate D2E/DX2 ! ! D154 D(7,27,35,40) -163.6976 estimate D2E/DX2 ! ! D155 D(31,27,35,18) -56.2164 estimate D2E/DX2 ! ! D156 D(31,27,35,39) 49.3983 estimate D2E/DX2 ! ! D157 D(31,27,35,40) 104.7621 estimate D2E/DX2 ! ! D158 D(9,28,34,16) -24.1374 estimate D2E/DX2 ! ! D159 D(9,28,34,38) 140.601 estimate D2E/DX2 ! ! D160 D(36,28,34,16) -142.6816 estimate D2E/DX2 ! ! D161 D(36,28,34,38) 22.0568 estimate D2E/DX2 ! ! D162 D(9,28,36,20) -36.2143 estimate D2E/DX2 ! ! D163 D(9,28,36,41) -142.1192 estimate D2E/DX2 ! ! D164 D(9,28,36,42) 162.5369 estimate D2E/DX2 ! ! D165 D(34,28,36,20) 55.9812 estimate D2E/DX2 ! ! D166 D(34,28,36,41) -49.9236 estimate D2E/DX2 ! ! D167 D(34,28,36,42) -105.2675 estimate D2E/DX2 ! ! D168 D(9,30,33,16) 24.2063 estimate D2E/DX2 ! ! D169 D(9,30,33,44) -139.8397 estimate D2E/DX2 ! ! D170 D(43,30,33,16) 142.8204 estimate D2E/DX2 ! ! D171 D(43,30,33,44) -21.2257 estimate D2E/DX2 ! ! D172 D(9,30,43,25) 35.6675 estimate D2E/DX2 ! ! D173 D(9,30,43,45) -162.6484 estimate D2E/DX2 ! ! D174 D(9,30,43,46) 140.5806 estimate D2E/DX2 ! ! D175 D(33,30,43,25) -56.9893 estimate D2E/DX2 ! ! D176 D(33,30,43,45) 104.6949 estimate D2E/DX2 ! ! D177 D(33,30,43,46) 47.9239 estimate D2E/DX2 ! ! D178 D(14,31,37,24) -77.0774 estimate D2E/DX2 ! ! D179 D(14,31,37,39) 176.7372 estimate D2E/DX2 ! ! D180 D(27,31,37,24) 87.8185 estimate D2E/DX2 ! ! D181 D(27,31,37,39) -18.367 estimate D2E/DX2 ! ! D182 D(14,32,44,33) 77.1731 estimate D2E/DX2 ! ! D183 D(14,32,44,46) -176.8463 estimate D2E/DX2 ! ! D184 D(25,32,44,33) -87.3037 estimate D2E/DX2 ! ! D185 D(25,32,44,46) 18.6769 estimate D2E/DX2 ! ! D186 D(16,33,44,32) -77.5061 estimate D2E/DX2 ! ! D187 D(16,33,44,46) 178.1354 estimate D2E/DX2 ! ! D188 D(30,33,44,32) 86.591 estimate D2E/DX2 ! ! D189 D(30,33,44,46) -17.7675 estimate D2E/DX2 ! ! D190 D(16,34,38,22) 77.3548 estimate D2E/DX2 ! ! D191 D(16,34,38,41) -176.5206 estimate D2E/DX2 ! ! D192 D(28,34,38,22) -87.5332 estimate D2E/DX2 ! ! D193 D(28,34,38,41) 18.5913 estimate D2E/DX2 ! ! D194 D(18,35,39,37) 56.6002 estimate D2E/DX2 ! ! D195 D(27,35,39,37) -58.9936 estimate D2E/DX2 ! ! D196 D(20,36,41,38) -55.6929 estimate D2E/DX2 ! ! D197 D(28,36,41,38) 59.8662 estimate D2E/DX2 ! ! D198 D(24,37,39,35) -42.922 estimate D2E/DX2 ! ! D199 D(24,37,39,40) -37.6355 estimate D2E/DX2 ! ! D200 D(31,37,39,35) 44.3255 estimate D2E/DX2 ! ! D201 D(31,37,39,40) 49.612 estimate D2E/DX2 ! ! D202 D(22,38,41,36) 41.5525 estimate D2E/DX2 ! ! D203 D(22,38,41,42) 35.3429 estimate D2E/DX2 ! ! D204 D(34,38,41,36) -45.4314 estimate D2E/DX2 ! ! D205 D(34,38,41,42) -51.641 estimate D2E/DX2 ! ! D206 D(25,43,46,44) 58.9837 estimate D2E/DX2 ! ! D207 D(30,43,46,44) -56.5452 estimate D2E/DX2 ! ! D208 D(32,44,46,43) -44.5562 estimate D2E/DX2 ! ! D209 D(32,44,46,45) -49.8235 estimate D2E/DX2 ! ! D210 D(33,44,46,43) 42.6745 estimate D2E/DX2 ! ! D211 D(33,44,46,45) 37.4072 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 276 maximum allowed number of steps= 276. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.317592 0.281870 -4.458820 2 6 0 -4.910834 0.068255 -9.291444 3 34 0 -4.695763 -0.105771 -0.241428 4 6 0 -4.585871 -0.160040 -7.804180 5 48 0 -2.165078 -0.166023 -0.109465 6 6 0 -3.210896 0.453714 -7.480215 7 48 0 -5.814246 1.986906 0.649678 8 6 0 -2.133216 -0.217063 -8.352619 9 48 0 -5.883342 -2.290590 0.240444 10 8 0 -1.808940 0.328349 -9.634340 11 1 0 -3.231195 1.504162 -7.682485 12 34 0 -2.587707 0.197732 -4.209004 13 8 0 -6.270323 0.201182 -9.714967 14 34 0 -6.478325 2.518781 -3.382659 15 8 0 -3.852707 0.147007 -10.249596 16 34 0 -6.555419 -2.079869 -3.830477 17 8 0 -1.457165 -1.385663 -7.880618 18 34 0 -0.927737 2.002990 -0.284609 19 1 0 -4.163835 -0.176924 -11.097714 20 34 0 -0.992194 -2.310433 -0.656405 21 1 0 -1.202313 -1.931921 -8.628640 22 48 0 -1.874680 -2.068701 -3.074309 23 16 0 -5.836022 0.610990 -6.799691 24 48 0 -1.827312 2.215590 -2.699853 25 34 0 -8.320001 1.992172 0.819727 26 1 0 -4.563652 -1.209920 -7.599707 27 34 0 -4.545857 4.145781 0.493867 28 34 0 -4.694388 -4.425604 -0.303971 29 1 0 -2.983878 0.294595 -6.447245 30 34 0 -8.383542 -2.261043 0.408442 31 48 0 -4.675884 3.901353 -2.074942 32 48 0 -8.398628 1.773702 -1.757982 33 48 0 -8.455399 -1.580356 -2.084003 34 48 0 -4.797106 -3.728294 -2.792336 35 48 0 -1.990929 4.101825 0.734558 36 48 0 -2.146687 -4.514269 -0.027888 37 34 0 -2.465069 4.649308 -3.095697 38 34 0 -2.593692 -4.370444 -3.901711 39 48 0 -1.291822 6.068312 -1.270112 40 34 0 -0.565394 6.180403 1.208609 41 48 0 -1.538290 -6.128193 -2.313196 42 34 0 -0.834078 -6.709334 0.104697 43 48 0 -9.519845 -0.196148 1.416735 44 34 0 -10.277152 0.173949 -2.393825 45 34 0 -11.946675 -0.311797 2.238490 46 48 0 -11.828319 0.047469 -0.320095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.854415 0.000000 3 Se 4.280575 9.054243 0.000000 4 C 3.452844 1.539375 7.563744 0.000000 5 Cd 5.390347 9.586595 2.534840 8.066530 0.000000 6 C 3.687347 2.513746 7.410660 1.540197 7.470325 7 Cd 5.408379 10.164806 2.534634 8.808291 4.304396 8 C 5.054786 2.945838 8.507083 2.513873 8.243374 9 Cd 5.387086 9.867462 2.532978 8.422508 4.296709 10 O 6.252904 3.131609 9.836107 3.361452 9.544343 11 H 4.029773 2.733453 7.752817 2.149308 7.827947 12 Se 2.742582 5.589712 4.503073 4.128674 4.137287 13 O 5.342405 1.430123 9.608402 2.572735 10.452442 14 Se 2.740291 6.586035 4.464653 5.505208 6.043680 15 O 5.974710 1.429647 10.046793 2.571355 10.284373 16 Se 2.739496 6.094363 4.498516 4.832719 6.064967 17 O 5.421464 4.004016 8.395467 3.361071 7.898068 18 Se 6.297390 10.036501 4.318190 8.637395 2.503259 19 H 6.754003 1.969957 10.869542 3.320507 11.168561 20 Se 6.315652 9.776389 4.330031 8.284285 2.504655 21 H 6.262890 4.265342 9.267380 3.907398 8.753379 22 Cd 4.392687 7.241380 4.453854 5.776264 3.534800 23 S 2.420076 2.712816 6.695128 1.779428 7.670638 24 Cd 4.360653 7.587374 4.434025 6.269564 3.535007 25 Se 6.308934 10.842493 4.320013 9.640929 6.588193 26 H 3.557954 2.148544 7.441832 1.069837 7.933889 27 Se 6.328862 10.607155 4.317270 9.348758 4.962234 28 Se 6.309633 10.050686 4.320286 8.629018 4.957749 29 H 3.065978 3.442943 6.450039 2.148103 6.407032 30 Se 6.289411 10.562818 4.320561 9.288901 6.582297 31 Cd 4.381246 8.174701 4.406723 7.023331 5.168248 32 Cd 4.360375 8.475040 4.420810 7.404930 6.733297 33 Cd 4.353558 8.199333 4.438957 7.050600 6.742942 34 Cd 4.373727 7.527624 4.431713 6.155943 5.178334 35 Cd 7.254647 11.194473 5.096326 9.889755 4.353989 36 Cd 7.258839 10.698295 5.096886 9.240111 4.349051 37 Se 5.391615 8.084250 5.977761 7.056731 5.674063 38 Se 5.419781 7.356658 6.000317 6.076639 5.678204 39 Cd 7.736769 10.650807 7.124907 9.609223 6.401297 40 Se 9.460224 12.903191 7.660192 11.730125 6.676334 41 Cd 7.744400 9.923002 7.108546 8.663574 6.387234 42 Se 9.476525 12.281821 7.657641 10.932499 6.680745 43 Cd 7.239446 11.660960 5.101905 10.458043 7.511510 44 Se 5.373368 8.739890 5.988568 7.859654 8.434430 45 Se 9.441988 13.512471 7.666039 12.452296 10.060506 46 Cd 7.718390 11.328598 7.134635 10.416700 9.667894 6 7 8 9 10 6 C 0.000000 7 Cd 8.673135 0.000000 8 C 1.540268 9.972403 0.000000 9 Cd 8.618685 4.297583 9.602275 0.000000 10 O 2.573219 11.160391 1.430188 10.998679 0.000000 11 H 1.069937 8.736713 2.148779 9.176428 2.686091 12 Se 3.339867 6.100695 4.189054 6.070464 5.482501 13 O 3.797102 10.527235 4.375680 10.269804 4.463924 14 Se 5.632988 4.121120 7.146001 6.050696 8.104608 15 O 2.859276 11.226176 2.586062 10.959301 2.142057 16 Se 5.561067 6.095882 6.593611 4.131402 7.874859 17 O 2.572782 10.155015 1.430195 9.293093 2.477322 18 Se 7.706479 4.975051 8.454265 6.577882 9.539309 19 H 3.793692 12.058492 3.414758 11.660965 2.818209 20 Se 7.689442 6.589777 8.057037 4.972731 9.393272 21 H 3.323333 11.077649 1.970661 10.035004 2.547204 22 Cd 5.249767 6.770244 5.599640 5.206360 6.984567 23 S 2.716457 7.575402 4.099760 7.614781 4.932800 24 Cd 5.279240 5.212226 6.161587 6.738129 7.186733 25 Se 9.867058 2.511524 11.282241 4.961343 12.427781 26 H 2.147535 8.935102 2.731238 8.023552 3.754257 27 Se 8.888164 2.508750 10.154583 6.578750 11.164411 28 Se 8.803805 6.579044 9.436746 2.503654 10.861937 29 H 1.069524 7.825677 2.148458 7.734032 3.396939 30 Se 9.816164 4.970367 10.954480 2.506013 12.279569 31 Cd 6.576426 3.519166 7.926900 6.720053 8.839131 32 Cd 7.835744 3.538547 9.311701 5.180621 10.370634 33 Cd 7.794957 5.212874 9.006893 3.538779 10.238465 34 Cd 6.479310 6.748744 7.095196 3.527699 8.496970 35 Cd 9.070805 4.370108 10.062297 7.500532 11.035682 36 Cd 9.019455 7.495023 9.368421 4.356529 10.763315 37 Se 6.114185 5.686230 7.171257 8.424761 7.864798 38 Se 6.038140 8.455945 6.105179 5.683752 7.453693 39 Cd 8.589058 6.387158 9.506618 9.655831 10.157504 40 Se 10.737286 6.741533 11.610458 10.048663 12.383961 41 Cd 8.533300 9.639360 8.471720 6.334647 9.765211 42 Se 10.699973 10.036119 10.740743 6.711095 12.055214 43 Cd 10.926155 4.368702 12.247572 4.358268 13.485526 44 Se 8.711004 5.698004 10.098704 5.684970 11.142689 45 Se 13.090190 6.739068 14.438994 6.683698 15.625222 46 Cd 11.211259 6.393039 12.593111 6.412759 13.682910 11 12 13 14 15 11 H 0.000000 12 Se 3.766419 0.000000 13 O 3.881371 6.623994 0.000000 14 Se 5.482866 4.605108 6.746307 0.000000 15 O 2.969546 6.171835 2.476617 7.724895 0.000000 16 Se 6.223641 4.590586 6.317570 4.621046 7.312231 17 O 3.396694 4.155240 5.389750 7.790274 3.701318 18 Se 7.764234 4.627670 10.987329 6.377537 10.549933 19 H 3.919140 7.076643 2.547988 8.493866 0.959707 20 Se 8.302413 4.632225 10.780742 7.800731 10.307805 21 H 4.101004 5.097835 5.604905 8.669796 3.738185 22 Cd 5.986716 2.632994 8.280844 6.506429 7.765738 23 S 2.891748 4.175403 2.975802 3.965895 4.006328 24 Cd 5.225289 2.632012 8.544590 4.710634 8.085783 25 Se 9.920772 7.833731 10.880652 4.618347 12.078545 26 H 3.024655 4.169258 3.062394 5.945812 3.060818 27 Se 8.692481 6.445031 11.079438 4.626987 11.484452 28 Se 9.578389 6.408012 10.604601 7.802899 10.978737 29 H 1.746435 2.275095 4.635456 5.152655 3.903142 30 Se 10.304686 7.807566 10.630694 6.391324 11.828818 31 Cd 6.267232 4.757258 8.637331 2.621149 9.033144 32 Cd 7.866051 6.500614 8.385470 2.623410 9.768267 33 Cd 8.255275 6.488993 8.135112 4.732679 9.531289 34 Cd 7.331045 4.722507 8.095305 6.496224 8.456983 35 Cd 8.895657 6.327470 11.946581 6.292394 11.821946 36 Cd 9.797476 6.314997 11.536002 8.915233 11.363156 37 Se 5.614047 4.590318 8.836318 4.552770 8.565893 38 Se 7.015102 4.578504 8.259015 7.925983 7.892283 39 Cd 8.106242 6.691794 11.424722 6.630372 11.056722 40 Se 10.393522 8.320615 13.697512 8.333665 13.360343 41 Cd 9.484094 6.686755 10.827712 10.015880 10.378878 42 Se 11.569265 8.330114 13.180812 11.365619 12.780177 43 Cd 11.190799 8.936364 11.603105 6.297290 12.974494 44 Se 8.909821 7.900822 8.345929 4.572430 10.148269 45 Se 13.329781 11.376294 13.242706 8.337406 14.888758 46 Cd 11.412155 10.026719 10.916894 6.641470 12.736376 16 17 18 19 20 16 Se 0.000000 17 O 6.548111 0.000000 18 Se 7.804725 8.334423 0.000000 19 H 7.883756 4.374566 11.495547 0.000000 20 Se 6.409162 7.297989 4.329897 11.118997 0.000000 21 H 7.190271 0.960668 9.229397 4.236385 7.983980 22 Cd 4.741438 4.872522 5.025713 8.555354 2.585241 23 S 4.071177 4.932486 8.274976 4.678677 8.350888 24 Cd 6.487240 6.320314 2.586085 9.039223 5.035671 25 Se 6.428037 11.584658 7.474306 12.806408 8.624856 26 H 4.350982 3.124109 8.778003 3.669194 7.885168 27 Se 7.842002 10.500900 4.276491 12.377256 7.458843 28 Se 4.626246 8.782166 7.450830 11.611962 4.278364 29 H 5.024088 2.684898 6.717471 4.820943 6.654833 30 Se 4.619880 10.837412 8.616922 12.431456 7.467822 31 Cd 6.510727 8.486375 4.567021 9.914886 7.359898 32 Cd 4.747911 9.780193 7.618243 10.438822 8.529296 33 Cd 2.628613 9.089221 8.529002 10.081375 7.633509 34 Cd 2.624253 6.521789 7.355837 9.054974 4.588016 35 Cd 8.937977 10.228327 2.564017 12.768393 6.636964 36 Cd 6.310540 8.481096 6.635241 12.059125 2.566083 37 Se 7.909026 7.767382 4.155551 9.497926 7.520472 38 Se 4.576799 5.102187 7.515284 8.475460 4.164187 39 Cd 10.032635 9.964330 4.198883 11.993048 8.406532 40 Se 11.380021 11.859792 4.451042 14.311184 8.703720 41 Cd 6.622889 7.313984 8.402623 10.930638 4.197436 42 Se 8.345735 9.617430 8.721521 13.388565 4.467058 43 Cd 6.314226 12.363759 9.030787 13.612444 9.027122 44 Se 4.582025 10.503783 9.757343 10.642060 9.767355 45 Se 8.308073 14.614355 11.538686 15.441668 11.505460 46 Cd 6.682202 12.914187 11.074657 13.226932 11.094792 21 22 23 24 25 21 H 0.000000 22 Cd 5.596551 0.000000 23 S 5.593095 6.062297 0.000000 24 Cd 7.262437 4.300885 5.954257 0.000000 25 Se 12.463211 8.555487 8.132240 7.388665 0.000000 26 H 3.588675 5.333602 2.361073 6.574972 9.759632 27 Se 11.460274 7.647669 8.207025 4.616922 4.357566 28 Se 9.365530 4.602230 8.298493 7.620094 7.456247 29 H 3.590241 4.265230 2.891202 4.367015 9.174141 30 Se 11.547607 7.384567 8.166738 8.525603 4.273528 31 Cd 9.436299 6.669859 5.873300 3.368482 5.030275 32 Cd 10.617181 7.684964 5.773879 6.653163 2.588145 33 Cd 9.775639 6.672709 5.822443 7.662898 4.605750 34 Cd 7.086038 3.372585 5.997301 6.645148 7.627682 35 Cd 11.166802 7.252335 9.150714 3.921712 6.671959 36 Cd 9.029579 3.916053 9.259416 7.247924 9.008998 37 Se 8.690258 6.743935 6.433576 2.546843 7.528024 38 Se 5.497835 2.549430 6.612540 6.738520 9.775760 39 Cd 10.870127 8.354988 9.000464 4.144198 8.389138 40 Se 12.766634 9.386444 11.087414 5.708612 8.821929 41 Cd 7.589889 4.143903 9.166010 8.357736 11.033909 42 Se 9.961448 5.720525 11.237311 9.407778 11.500719 43 Cd 13.156892 9.062255 9.040557 9.051952 2.566084 44 Se 11.209831 8.723191 6.271068 8.698376 4.178910 45 Se 15.367519 11.522049 10.948987 11.540209 4.524812 46 Cd 13.633118 10.542238 8.843661 10.506386 4.170055 26 27 28 29 30 26 H 0.000000 27 Se 9.705143 0.000000 28 Se 7.974051 8.609718 0.000000 29 H 2.467270 8.090145 7.933848 0.000000 30 Se 8.934589 7.468770 4.336209 9.093300 0.000000 31 Cd 7.527333 2.583686 8.513219 5.915118 7.608485 32 Cd 7.598342 5.053853 7.366610 7.314128 4.579606 33 Cd 6.760615 7.397200 5.040749 7.245058 2.584720 34 Cd 5.432083 8.536001 2.586263 5.729729 5.025966 35 Cd 10.212419 2.566617 9.005791 8.188970 9.025406 36 Cd 8.607723 9.001373 2.564150 8.064379 6.645734 37 Se 7.682494 4.179496 9.752827 5.519562 9.749886 38 Se 5.248317 9.780498 4.166497 5.328657 7.519930 39 Cd 10.185348 4.170910 11.073986 7.937353 11.067439 40 Se 12.173306 4.527100 11.481458 9.955095 11.533505 41 Cd 7.828757 11.067050 4.110565 7.773821 8.319834 42 Se 10.174042 11.478775 4.503824 9.828765 8.767780 43 Cd 10.338656 6.666677 6.643355 10.237279 2.563520 44 Se 7.852413 7.547314 7.529318 8.344856 4.167451 45 Se 12.333117 8.813956 8.716833 12.495657 4.454723 46 Cd 10.360944 8.396008 8.420309 10.762304 4.210283 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.299556 0.000000 33 Cd 6.658374 3.370344 0.000000 34 Cd 7.664259 6.656787 4.300986 0.000000 35 Cd 3.891331 7.258892 9.056535 9.034620 0.000000 36 Cd 9.022747 9.034300 7.255019 3.909559 8.651165 37 Se 2.547368 6.727980 8.701510 8.701416 3.898127 38 Se 8.723258 8.720286 6.741532 2.549137 9.676655 39 Cd 4.098212 8.317955 10.511011 10.515592 2.893877 40 Se 5.733403 9.464631 11.546551 11.493356 2.564637 41 Cd 10.511568 10.479143 8.281409 4.075411 10.683957 42 Se 11.493345 11.517547 9.443588 5.743257 10.891106 43 Cd 7.241911 3.900803 3.912063 7.245454 8.696120 44 Se 6.735683 2.548010 2.548011 6.739229 9.688987 45 Se 9.445672 5.736700 5.699315 9.386054 10.993578 46 Cd 8.311993 4.100022 4.139780 8.355018 10.692256 36 37 38 39 40 36 Cd 0.000000 37 Se 9.668711 0.000000 38 Se 3.902179 9.056607 0.000000 39 Cd 10.689478 2.592844 10.843791 0.000000 40 Se 10.881426 4.947734 11.897468 2.585406 0.000000 41 Cd 2.863132 10.845541 2.593634 12.243509 12.839438 42 Se 2.561021 11.913077 4.961648 12.859544 12.939712 43 Cd 8.665828 9.675244 9.678957 10.684707 10.994813 44 Se 9.678921 9.030509 9.053219 10.804739 11.973857 45 Se 10.901239 11.956879 11.901805 12.905114 13.143168 46 Cd 10.706486 10.795895 10.845472 12.172545 12.915235 41 42 43 44 45 41 Cd 0.000000 42 Se 2.584540 0.000000 43 Cd 10.621053 10.935520 0.000000 44 Se 10.774563 11.949638 3.902672 0.000000 45 Se 12.762554 12.998899 2.564793 4.947888 0.000000 46 Cd 12.165358 12.911552 2.899135 2.592773 2.586395 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.255918 -0.021180 2.941003 2 6 0 -2.048095 -0.486214 7.428451 3 34 0 0.282416 0.034344 -1.305223 4 6 0 -1.974696 -0.533262 5.891547 5 48 0 -2.072249 0.526436 -2.104479 6 6 0 -3.062360 0.381902 5.298530 7 48 0 1.976259 1.897276 -1.596339 8 6 0 -4.448209 -0.103140 5.763917 9 48 0 1.130155 -2.313989 -1.732596 10 8 0 -5.015205 0.406382 6.974016 11 1 0 -2.905336 1.386564 5.631340 12 34 0 -2.769025 0.498645 1.973618 13 8 0 -0.864425 -0.677694 8.207881 14 34 0 1.556938 1.986405 2.502424 15 8 0 -3.300529 -0.251312 8.076619 16 34 0 0.647725 -2.542203 2.364191 17 8 0 -5.167673 -1.063428 4.985666 18 34 0 -2.882802 2.891847 -1.985545 19 1 0 -3.308428 -0.693825 8.928181 20 34 0 -3.729337 -1.350764 -2.163409 21 1 0 -5.721002 -1.594336 5.564326 22 48 0 -3.539507 -1.476134 0.411804 23 16 0 -0.370513 0.021955 5.357979 24 48 0 -2.681556 2.734629 0.587900 25 34 0 4.382853 1.378441 -1.099481 26 1 0 -2.132798 -1.536803 5.556198 27 34 0 1.140092 4.260827 -1.505350 28 34 0 -0.539589 -4.178419 -1.796967 29 1 0 -3.012725 0.348963 4.230666 30 34 0 3.535455 -2.808127 -1.232139 31 48 0 0.488866 3.812053 0.954312 32 48 0 3.685572 0.965319 1.358490 33 48 0 3.023110 -2.337726 1.257239 34 48 0 -1.018653 -3.698136 0.698746 35 48 0 -1.203533 4.781721 -2.412881 36 48 0 -2.874694 -3.700110 -2.742150 37 34 0 -1.741367 4.941072 1.444675 38 34 0 -3.525439 -3.931320 1.098433 39 48 0 -2.063933 6.704465 -0.428621 40 34 0 -2.023936 7.145490 -2.975820 41 48 0 -4.394838 -5.304968 -0.922501 42 34 0 -4.480042 -5.548408 -3.494139 43 48 0 5.274115 -0.967733 -1.634185 44 34 0 4.975293 -1.040378 2.256352 45 34 0 7.768705 -1.541102 -1.796761 46 48 0 6.998914 -1.347862 0.664848 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0100071 0.0097806 0.0072566 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5475.3015063215 Hartrees. Warning! Se atom 3 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 16 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 20 may be hypervalent but has no d functions. Warning! Se atom 25 may be hypervalent but has no d functions. Warning! Se atom 27 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 30 may be hypervalent but has no d functions. Warning! Se atom 37 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20189 LenP2D= 50369. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 9 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 16 forward-backward iterations EnCoef did 13 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 23 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. Matrix for removal 3 Erem= -1379.53314026895 Crem= 0.000D+00 SCF Done: E(UB3LYP) = -1384.06066369 A.U. after 37 cycles Convg = 0.5345D-08 -V/T = 2.1925 = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7536, 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.21751 -19.21443 -19.16838 -19.15630 -10.37763 Alpha occ. eigenvalues -- -10.36526 -10.28485 -10.23745 -1.10885 -1.10095 Alpha occ. eigenvalues -- -0.97574 -0.96392 -0.88367 -0.77378 -0.73268 Alpha occ. eigenvalues -- -0.73179 -0.73118 -0.71766 -0.71685 -0.71444 Alpha occ. eigenvalues -- -0.71385 -0.71349 -0.71314 -0.71267 -0.71234 Alpha occ. eigenvalues -- -0.71194 -0.71125 -0.70718 -0.70450 -0.70356 Alpha occ. eigenvalues -- -0.70314 -0.70275 -0.70141 -0.70084 -0.69924 Alpha occ. eigenvalues -- -0.69692 -0.69666 -0.69626 -0.69583 -0.69453 Alpha occ. eigenvalues -- -0.69427 -0.69344 -0.69293 -0.68267 -0.68265 Alpha occ. eigenvalues -- -0.68177 -0.68157 -0.68138 -0.68126 -0.68043 Alpha occ. eigenvalues -- -0.68034 -0.68029 -0.67959 -0.67879 -0.67840 Alpha occ. eigenvalues -- -0.67820 -0.67783 -0.67687 -0.67662 -0.67652 Alpha occ. eigenvalues -- -0.67622 -0.67606 -0.67600 -0.67588 -0.67561 Alpha occ. eigenvalues -- -0.67547 -0.67512 -0.67504 -0.67492 -0.67476 Alpha occ. eigenvalues -- -0.67265 -0.67224 -0.67136 -0.67110 -0.67070 Alpha occ. eigenvalues -- -0.67055 -0.66989 -0.66938 -0.66914 -0.66877 Alpha occ. eigenvalues -- -0.66868 -0.66846 -0.66796 -0.66711 -0.66684 Alpha occ. eigenvalues -- -0.66606 -0.66577 -0.66559 -0.66531 -0.66484 Alpha occ. eigenvalues -- -0.66419 -0.66419 -0.66403 -0.66360 -0.66323 Alpha occ. eigenvalues -- -0.64787 -0.64592 -0.64546 -0.64533 -0.63793 Alpha occ. eigenvalues -- -0.63146 -0.62854 -0.62754 -0.62731 -0.62521 Alpha occ. eigenvalues -- -0.62200 -0.61960 -0.61849 -0.61818 -0.61625 Alpha occ. eigenvalues -- -0.61429 -0.61267 -0.61139 -0.54392 -0.52515 Alpha occ. eigenvalues -- -0.50411 -0.48437 -0.45570 -0.45098 -0.44242 Alpha occ. eigenvalues -- -0.41567 -0.40810 -0.39094 -0.38222 -0.38209 Alpha occ. eigenvalues -- -0.37957 -0.37210 -0.36742 -0.36694 -0.36076 Alpha occ. eigenvalues -- -0.35441 -0.35084 -0.34962 -0.34895 -0.34793 Alpha occ. eigenvalues -- -0.34766 -0.33537 -0.32958 -0.32823 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-0.006126 0.006821 -0.023262 -0.003096 -0.003510 2 C -0.006126 5.104097 0.000000 0.007521 -0.000002 -0.027427 3 Se 0.006821 0.000000 5.955716 0.000000 0.253578 -0.000002 4 C -0.023262 0.007521 0.000000 6.087131 -0.000023 0.104876 5 Cd -0.003096 -0.000002 0.253578 -0.000023 10.967466 -0.000143 6 C -0.003510 -0.027427 -0.000002 0.104876 -0.000143 5.754206 7 Cd -0.003149 -0.000001 0.257457 -0.000005 -0.033844 -0.000001 8 C -0.006729 -0.017676 0.000000 -0.031728 0.000022 0.122322 9 Cd -0.003445 -0.000001 0.256421 -0.000011 -0.033931 -0.000004 10 O -0.000306 -0.003985 0.000000 -0.005618 0.000000 -0.058322 11 H 0.006948 -0.005264 0.000000 -0.040276 0.000004 0.388157 12 Se 0.188315 -0.000216 -0.004950 0.001642 -0.016692 -0.078767 13 O 0.001119 0.546071 0.000000 -0.073085 0.000000 0.001614 14 Se 0.199033 -0.000039 -0.006527 0.000514 -0.000248 -0.000173 15 O 0.000209 0.277605 0.000000 -0.063148 0.000000 0.006035 16 Se 0.203828 -0.000069 -0.005941 -0.000977 -0.000297 0.000115 17 O 0.000319 -0.000378 0.000000 0.004747 0.000042 -0.065239 18 Se -0.001671 0.000000 -0.017003 0.000000 0.279299 -0.000002 19 H -0.000034 -0.028454 0.000000 0.004396 0.000000 0.000189 20 Se -0.001651 0.000000 -0.016559 0.000000 0.281380 -0.000002 21 H -0.000053 0.000014 0.000000 0.000213 -0.000001 0.005392 22 Cd -0.017473 -0.000076 -0.006022 0.000058 -0.052094 -0.001050 23 S 0.237521 -0.102707 -0.000004 0.278469 -0.000094 -0.090834 24 Cd -0.018781 -0.000032 -0.005884 -0.000407 -0.049737 0.001004 25 Se -0.002969 0.000000 -0.016922 0.000000 -0.001128 0.000000 26 H 0.008870 -0.048506 0.000000 0.317460 0.000007 -0.020107 27 Se -0.001638 0.000000 -0.017080 0.000000 -0.005406 0.000000 28 Se -0.001712 0.000000 -0.016949 0.000000 -0.005549 0.000000 29 H -0.003002 -0.000122 0.000002 -0.010645 0.000073 0.271218 30 Se -0.002860 0.000000 -0.016878 0.000000 -0.001106 0.000000 31 Cd -0.018819 -0.000067 -0.006772 0.000102 0.003397 -0.000183 32 Cd -0.020337 -0.000049 -0.006784 0.000000 0.000147 -0.000007 33 Cd -0.017727 -0.000022 -0.006561 0.000030 0.000110 0.000007 34 Cd -0.016896 -0.000013 -0.006306 -0.000212 0.003085 0.000072 35 Cd -0.000960 0.000000 -0.004885 0.000000 -0.033025 -0.000005 36 Cd -0.000998 0.000000 -0.004991 0.000000 -0.032251 -0.000008 37 Se 0.000748 0.000000 -0.000029 0.000001 -0.002402 -0.000003 38 Se 0.000612 0.000000 -0.000025 0.000006 -0.002427 -0.000001 39 Cd -0.000551 0.000000 0.000078 -0.000001 -0.006168 0.000002 40 Se -0.000005 0.000000 0.000000 0.000000 -0.002834 0.000000 41 Cd -0.000562 0.000000 0.000092 -0.000006 -0.006290 0.000012 42 Se -0.000005 0.000000 0.000000 0.000000 -0.002809 0.000000 43 Cd -0.001305 0.000000 -0.004869 0.000000 -0.000230 0.000000 44 Se 0.000059 0.000000 -0.000023 0.000000 -0.000014 0.000000 45 Se -0.000009 0.000000 0.000000 0.000000 -0.000001 0.000000 46 Cd -0.000709 0.000000 0.000070 0.000000 -0.000012 0.000000 7 8 9 10 11 12 1 Cd -0.003149 -0.006729 -0.003445 -0.000306 0.006948 0.188315 2 C -0.000001 -0.017676 -0.000001 -0.003985 -0.005264 -0.000216 3 Se 0.257457 0.000000 0.256421 0.000000 0.000000 -0.004950 4 C -0.000005 -0.031728 -0.000011 -0.005618 -0.040276 0.001642 5 Cd -0.033844 0.000022 -0.033931 0.000000 0.000004 -0.016692 6 C -0.000001 0.122322 -0.000004 -0.058322 0.388157 -0.078767 7 Cd 10.958645 0.000000 -0.033999 0.000000 0.000001 -0.000018 8 C 0.000000 4.975110 -0.000001 0.541903 -0.047978 0.001967 9 Cd -0.033999 -0.000001 10.961160 0.000000 0.000000 -0.000019 10 O 0.000000 0.541903 0.000000 7.969951 -0.004975 -0.000048 11 H 0.000001 -0.047978 0.000000 -0.004975 0.458835 -0.000174 12 Se -0.000018 0.001967 -0.000019 -0.000048 -0.000174 6.014007 13 O 0.000000 -0.000787 0.000000 -0.000087 0.000258 0.000001 14 Se -0.017677 -0.000001 -0.000178 0.000000 0.000015 -0.007658 15 O 0.000000 -0.014310 0.000000 -0.088362 -0.000565 0.000001 16 Se -0.000191 -0.000006 -0.017582 0.000000 0.000002 -0.007767 17 O 0.000000 0.270923 0.000001 -0.063383 0.000930 -0.000203 18 Se -0.005387 0.000000 -0.001156 0.000000 0.000000 -0.009864 19 H 0.000000 0.001535 0.000000 0.005649 -0.000049 0.000000 20 Se -0.001129 0.000000 -0.005464 0.000000 0.000000 -0.010105 21 H 0.000000 -0.031489 0.000000 -0.001327 -0.000073 0.000027 22 Cd -0.000048 0.001388 0.003750 0.000081 0.000014 0.267320 23 S -0.000039 0.007127 -0.000082 -0.000145 0.000118 -0.010051 24 Cd 0.003900 0.000148 0.000191 0.000007 0.000255 0.276957 25 Se 0.278565 0.000000 -0.005389 0.000000 0.000000 0.000000 26 H 0.000001 -0.006824 0.000004 -0.000249 0.004388 0.000456 27 Se 0.280600 0.000000 -0.001208 0.000000 0.000000 -0.000007 28 Se -0.001174 0.000000 0.281191 0.000000 0.000000 -0.000008 29 H -0.000003 0.004244 0.000001 0.002869 -0.028687 0.024878 30 Se -0.005501 0.000000 0.278829 0.000000 0.000000 0.000000 31 Cd -0.050951 0.000013 0.000140 0.000000 0.000004 -0.006315 32 Cd -0.050839 -0.000003 0.004030 0.000000 0.000014 -0.000564 33 Cd 0.003920 -0.000009 -0.051668 0.000000 0.000005 -0.000373 34 Cd 0.000003 -0.000035 -0.050330 -0.000002 0.000019 -0.005896 35 Cd -0.032343 0.000000 -0.000217 0.000000 0.000000 -0.000906 36 Cd -0.000212 0.000002 -0.033151 0.000000 0.000000 -0.001047 37 Se -0.002092 -0.000001 -0.000017 0.000000 0.000000 -0.006374 38 Se -0.000017 -0.000003 -0.002270 0.000000 0.000000 -0.006378 39 Cd -0.006348 0.000000 -0.000013 0.000000 0.000001 -0.000112 40 Se -0.002656 0.000000 -0.000002 0.000000 0.000000 0.000000 41 Cd -0.000014 -0.000010 -0.006815 0.000000 0.000000 -0.000108 42 Se -0.000001 0.000000 -0.002780 0.000000 0.000000 0.000000 43 Cd -0.032828 0.000000 -0.032790 0.000000 0.000000 0.000001 44 Se -0.002016 0.000000 -0.002193 0.000000 0.000000 0.000000 45 Se -0.002604 0.000000 -0.002713 0.000000 0.000000 0.000000 46 Cd -0.006229 0.000000 -0.005884 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 Cd 0.001119 0.199033 0.000209 0.203828 0.000319 -0.001671 2 C 0.546071 -0.000039 0.277605 -0.000069 -0.000378 0.000000 3 Se 0.000000 -0.006527 0.000000 -0.005941 0.000000 -0.017003 4 C -0.073085 0.000514 -0.063148 -0.000977 0.004747 0.000000 5 Cd 0.000000 -0.000248 0.000000 -0.000297 0.000042 0.279299 6 C 0.001614 -0.000173 0.006035 0.000115 -0.065239 -0.000002 7 Cd 0.000000 -0.017677 0.000000 -0.000191 0.000000 -0.005387 8 C -0.000787 -0.000001 -0.014310 -0.000006 0.270923 0.000000 9 Cd 0.000000 -0.000178 0.000000 -0.017582 0.000001 -0.001156 10 O -0.000087 0.000000 -0.088362 0.000000 -0.063383 0.000000 11 H 0.000258 0.000015 -0.000565 0.000002 0.000930 0.000000 12 Se 0.000001 -0.007658 0.000001 -0.007767 -0.000203 -0.009864 13 O 7.913772 0.000000 -0.063608 -0.000002 0.000000 0.000000 14 Se 0.000000 5.852644 0.000000 -0.007419 0.000000 -0.000015 15 O -0.063608 0.000000 8.102743 0.000000 -0.000670 0.000000 16 Se -0.000002 -0.007419 0.000000 5.855392 0.000000 0.000000 17 O 0.000000 0.000000 -0.000670 0.000000 8.018077 0.000000 18 Se 0.000000 -0.000015 0.000000 0.000000 0.000000 5.749431 19 H -0.003187 0.000000 0.255871 0.000000 -0.000017 0.000000 20 Se 0.000000 0.000000 0.000000 -0.000013 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-0.001050 -0.090834 0.001004 7 Cd 0.000000 -0.001129 0.000000 -0.000048 -0.000039 0.003900 8 C 0.001535 0.000000 -0.031489 0.001388 0.007127 0.000148 9 Cd 0.000000 -0.005464 0.000000 0.003750 -0.000082 0.000191 10 O 0.005649 0.000000 -0.001327 0.000081 -0.000145 0.000007 11 H -0.000049 0.000000 -0.000073 0.000014 0.000118 0.000255 12 Se 0.000000 -0.010105 0.000027 0.267320 -0.010051 0.276957 13 O -0.003187 0.000000 0.000000 0.000001 0.001688 -0.000001 14 Se 0.000000 0.000000 0.000000 -0.000701 -0.010410 -0.006529 15 O 0.255871 0.000000 0.000089 0.000011 0.001635 0.000006 16 Se 0.000000 -0.000013 0.000000 -0.006554 -0.011519 -0.000641 17 O -0.000017 0.000000 0.258746 0.009054 -0.000007 -0.000102 18 Se 0.000000 -0.010534 0.000000 -0.007275 0.000000 0.282795 19 H 0.363160 0.000000 -0.000010 0.000000 -0.000157 0.000000 20 Se 0.000000 5.747095 0.000000 0.283193 0.000000 -0.007707 21 H -0.000010 0.000000 0.373511 -0.000543 0.000010 0.000005 22 Cd 0.000000 0.283193 -0.000543 11.008513 -0.000620 -0.029818 23 S -0.000157 0.000000 0.000010 -0.000620 5.589074 -0.000599 24 Cd 0.000000 -0.007707 0.000005 -0.029818 -0.000599 11.008424 25 Se 0.000000 0.000000 0.000000 -0.000025 0.000000 -0.000144 26 H -0.000070 0.000000 -0.000113 -0.000048 -0.051778 0.000038 27 Se 0.000000 -0.000001 0.000000 0.000070 0.000000 -0.011322 28 Se 0.000000 -0.021194 0.000000 -0.010999 0.000000 0.000087 29 H 0.000007 0.000001 -0.000006 0.001389 -0.004926 0.000466 30 Se 0.000000 -0.000001 0.000000 -0.000134 0.000000 -0.000023 31 Cd 0.000000 -0.000158 0.000000 0.000287 -0.000071 -0.058221 32 Cd 0.000000 -0.000028 0.000000 -0.000580 -0.000090 0.000296 33 Cd 0.000000 0.000068 0.000000 0.000388 0.000247 -0.000563 34 Cd 0.000000 -0.011359 0.000008 -0.058145 -0.001001 0.000364 35 Cd 0.000000 -0.000682 0.000000 -0.002115 0.000001 -0.034701 36 Cd 0.000000 0.248663 0.000000 -0.036457 0.000000 -0.002144 37 Se 0.000000 0.000000 0.000000 -0.000659 -0.000001 0.235980 38 Se 0.000000 -0.028164 0.000003 0.234431 0.000001 -0.000591 39 Cd 0.000000 -0.000026 0.000000 -0.000723 -0.000002 -0.058188 40 Se 0.000000 0.000000 0.000000 -0.000021 0.000000 -0.005891 41 Cd 0.000000 -0.017311 0.000001 -0.058839 -0.000003 -0.000756 42 Se 0.000000 -0.011393 0.000000 -0.006021 0.000000 -0.000021 43 Cd 0.000000 -0.000012 0.000000 -0.000046 0.000001 -0.000041 44 Se 0.000000 0.000000 0.000000 -0.000003 -0.000008 -0.000003 45 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 Cd 0.000000 0.000000 0.000000 -0.000003 0.000001 -0.000003 25 26 27 28 29 30 1 Cd -0.002969 0.008870 -0.001638 -0.001712 -0.003002 -0.002860 2 C 0.000000 -0.048506 0.000000 0.000000 -0.000122 0.000000 3 Se -0.016922 0.000000 -0.017080 -0.016949 0.000002 -0.016878 4 C 0.000000 0.317460 0.000000 0.000000 -0.010645 0.000000 5 Cd -0.001128 0.000007 -0.005406 -0.005549 0.000073 -0.001106 6 C 0.000000 -0.020107 0.000000 0.000000 0.271218 0.000000 7 Cd 0.278565 0.000001 0.280600 -0.001174 -0.000003 -0.005501 8 C 0.000000 -0.006824 0.000000 0.000000 0.004244 0.000000 9 Cd -0.005389 0.000004 -0.001208 0.281191 0.000001 0.278829 10 O 0.000000 -0.000249 0.000000 0.000000 0.002869 0.000000 11 H 0.000000 0.004388 0.000000 0.000000 -0.028687 0.000000 12 Se 0.000000 0.000456 -0.000007 -0.000008 0.024878 0.000000 13 O 0.000000 -0.002535 0.000000 0.000000 -0.000094 0.000000 14 Se -0.010007 0.000007 -0.010173 0.000000 -0.000047 -0.000009 15 O 0.000000 -0.000092 0.000000 0.000000 -0.000104 0.000000 16 Se -0.000004 0.000622 0.000000 -0.010039 -0.000045 -0.009794 17 O 0.000000 0.001033 0.000000 0.000000 0.004152 0.000000 18 Se -0.000001 0.000000 -0.021145 -0.000001 0.000001 0.000000 19 H 0.000000 -0.000070 0.000000 0.000000 0.000007 0.000000 20 Se 0.000000 0.000000 -0.000001 -0.021194 0.000001 -0.000001 21 H 0.000000 -0.000113 0.000000 0.000000 -0.000006 0.000000 22 Cd -0.000025 -0.000048 0.000070 -0.010999 0.001389 -0.000134 23 S 0.000000 -0.051778 0.000000 0.000000 -0.004926 0.000000 24 Cd -0.000144 0.000038 -0.011322 0.000087 0.000466 -0.000023 25 Se 5.756335 0.000000 -0.009690 -0.000001 0.000000 -0.021579 26 H 0.000000 0.472495 0.000000 0.000000 -0.006834 0.000000 27 Se -0.009690 0.000000 5.754461 0.000000 0.000000 -0.000001 28 Se -0.000001 0.000000 0.000000 5.759284 0.000000 -0.010330 29 H 0.000000 -0.006834 0.000000 0.000000 0.501084 0.000000 30 Se -0.021579 0.000000 -0.000001 -0.010330 0.000000 5.748697 31 Cd -0.007389 0.000016 0.279589 -0.000027 -0.000067 0.000093 32 Cd 0.279404 0.000033 -0.008088 -0.000151 -0.000006 -0.011247 33 Cd -0.011697 0.000012 -0.000138 -0.007996 0.000013 0.281357 34 Cd 0.000074 0.000449 -0.000028 0.279777 -0.000123 -0.007339 35 Cd -0.000629 0.000000 0.247627 -0.000012 -0.000001 -0.000013 36 Cd -0.000013 0.000000 -0.000012 0.246466 0.000001 -0.000653 37 Se 0.000000 0.000000 -0.027158 0.000000 -0.000008 0.000000 38 Se 0.000000 -0.000002 0.000000 -0.028207 -0.000014 0.000000 39 Cd -0.000025 0.000000 -0.016886 0.000000 0.000000 0.000000 40 Se 0.000000 0.000000 -0.010231 0.000000 0.000000 0.000000 41 Cd 0.000000 0.000003 0.000000 -0.018045 0.000001 -0.000028 42 Se 0.000000 0.000000 0.000000 -0.010983 0.000000 0.000000 43 Cd 0.250770 0.000000 -0.000647 -0.000676 0.000000 0.251068 44 Se -0.027432 0.000000 0.000000 0.000000 0.000000 -0.028064 45 Se -0.009844 0.000000 0.000000 0.000000 0.000000 -0.011172 46 Cd -0.016862 0.000000 -0.000025 -0.000026 0.000000 -0.016560 31 32 33 34 35 36 1 Cd -0.018819 -0.020337 -0.017727 -0.016896 -0.000960 -0.000998 2 C -0.000067 -0.000049 -0.000022 -0.000013 0.000000 0.000000 3 Se -0.006772 -0.006784 -0.006561 -0.006306 -0.004885 -0.004991 4 C 0.000102 0.000000 0.000030 -0.000212 0.000000 0.000000 5 Cd 0.003397 0.000147 0.000110 0.003085 -0.033025 -0.032251 6 C -0.000183 -0.000007 0.000007 0.000072 -0.000005 -0.000008 7 Cd -0.050951 -0.050839 0.003920 0.000003 -0.032343 -0.000212 8 C 0.000013 -0.000003 -0.000009 -0.000035 0.000000 0.000002 9 Cd 0.000140 0.004030 -0.051668 -0.050330 -0.000217 -0.033151 10 O 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000000 11 H 0.000004 0.000014 0.000005 0.000019 0.000000 0.000000 12 Se -0.006315 -0.000564 -0.000373 -0.005896 -0.000906 -0.001047 13 O -0.000005 -0.000009 -0.000004 0.000001 0.000000 0.000000 14 Se 0.285388 0.286969 -0.006348 -0.000898 -0.001266 0.000002 15 O 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 16 Se -0.000787 -0.005985 0.283685 0.281783 0.000003 -0.001177 17 O -0.000002 0.000000 0.000001 -0.000108 0.000000 0.000006 18 Se -0.011556 0.000065 -0.000026 -0.000155 0.249513 -0.000712 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Se -0.000158 -0.000028 0.000068 -0.011359 -0.000682 0.248663 21 H 0.000000 0.000000 0.000000 0.000008 0.000000 0.000000 22 Cd 0.000287 -0.000580 0.000388 -0.058145 -0.002115 -0.036457 23 S -0.000071 -0.000090 0.000247 -0.001001 0.000001 0.000000 24 Cd -0.058221 0.000296 -0.000563 0.000364 -0.034701 -0.002144 25 Se -0.007389 0.279404 -0.011697 0.000074 -0.000629 -0.000013 26 H 0.000016 0.000033 0.000012 0.000449 0.000000 0.000000 27 Se 0.279589 -0.008088 -0.000138 -0.000028 0.247627 -0.000012 28 Se -0.000027 -0.000151 -0.007996 0.279777 -0.000012 0.246466 29 H -0.000067 -0.000006 0.000013 -0.000123 -0.000001 0.000001 30 Se 0.000093 -0.011247 0.281357 -0.007339 -0.000013 -0.000653 31 Cd 11.035285 -0.027393 0.000445 -0.000579 -0.038848 -0.000059 32 Cd -0.027393 11.035050 -0.057535 0.000277 -0.002367 -0.000052 33 Cd 0.000445 -0.057535 11.026325 -0.027461 -0.000042 -0.002290 34 Cd -0.000579 0.000277 -0.027461 11.037450 -0.000056 -0.038172 35 Cd -0.038848 -0.002367 -0.000042 -0.000056 11.090194 -0.000697 36 Cd -0.000059 -0.000052 -0.002290 -0.038172 -0.000697 11.094350 37 Se 0.233964 -0.000683 -0.000002 -0.000002 -0.025168 -0.000003 38 Se -0.000003 -0.000003 -0.000718 0.235408 -0.000003 -0.025680 39 Cd -0.061547 -0.000807 -0.000002 -0.000003 -0.098666 -0.000022 40 Se -0.006280 -0.000021 0.000000 0.000000 0.308858 -0.000001 41 Cd -0.000003 -0.000003 -0.000830 -0.062743 -0.000023 -0.099066 42 Se 0.000000 0.000000 -0.000021 -0.006211 -0.000001 0.310768 43 Cd -0.002275 -0.037139 -0.035394 -0.002157 -0.000677 -0.000685 44 Se -0.000699 0.233405 0.233947 -0.000657 -0.000003 -0.000003 45 Se -0.000020 -0.006177 -0.006070 -0.000021 -0.000001 -0.000001 46 Cd -0.000779 -0.060798 -0.057839 -0.000727 -0.000022 -0.000021 37 38 39 40 41 42 1 Cd 0.000748 0.000612 -0.000551 -0.000005 -0.000562 -0.000005 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 Se -0.000029 -0.000025 0.000078 0.000000 0.000092 0.000000 4 C 0.000001 0.000006 -0.000001 0.000000 -0.000006 0.000000 5 Cd -0.002402 -0.002427 -0.006168 -0.002834 -0.006290 -0.002809 6 C -0.000003 -0.000001 0.000002 0.000000 0.000012 0.000000 7 Cd -0.002092 -0.000017 -0.006348 -0.002656 -0.000014 -0.000001 8 C -0.000001 -0.000003 0.000000 0.000000 -0.000010 0.000000 9 Cd -0.000017 -0.002270 -0.000013 -0.000002 -0.006815 -0.002780 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 12 Se -0.006374 -0.006378 -0.000112 0.000000 -0.000108 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 Se -0.006847 0.000000 -0.000116 0.000000 -0.000001 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 Se 0.000000 -0.006644 -0.000001 0.000000 -0.000183 0.000000 17 O 0.000000 -0.000056 0.000000 0.000000 -0.000034 0.000000 18 Se -0.028842 0.000000 -0.016990 -0.011529 -0.000027 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Se 0.000000 -0.028164 -0.000026 0.000000 -0.017311 -0.011393 21 H 0.000000 0.000003 0.000000 0.000000 0.000001 0.000000 22 Cd -0.000659 0.234431 -0.000723 -0.000021 -0.058839 -0.006021 23 S -0.000001 0.000001 -0.000002 0.000000 -0.000003 0.000000 24 Cd 0.235980 -0.000591 -0.058188 -0.005891 -0.000756 -0.000021 25 Se 0.000000 0.000000 -0.000025 0.000000 0.000000 0.000000 26 H 0.000000 -0.000002 0.000000 0.000000 0.000003 0.000000 27 Se -0.027158 0.000000 -0.016886 -0.010231 0.000000 0.000000 28 Se 0.000000 -0.028207 0.000000 0.000000 -0.018045 -0.010983 29 H -0.000008 -0.000014 0.000000 0.000000 0.000001 0.000000 30 Se 0.000000 0.000000 0.000000 0.000000 -0.000028 0.000000 31 Cd 0.233964 -0.000003 -0.061547 -0.006280 -0.000003 0.000000 32 Cd -0.000683 -0.000003 -0.000807 -0.000021 -0.000003 0.000000 33 Cd -0.000002 -0.000718 -0.000002 0.000000 -0.000830 -0.000021 34 Cd -0.000002 0.235408 -0.000003 0.000000 -0.062743 -0.006211 35 Cd -0.025168 -0.000003 -0.098666 0.308858 -0.000023 -0.000001 36 Cd -0.000003 -0.025680 -0.000022 -0.000001 -0.099066 0.310768 37 Se 5.764706 0.000000 0.285199 -0.006377 0.000000 0.000000 38 Se 0.000000 5.773609 0.000000 0.000000 0.284440 -0.006185 39 Cd 0.285199 0.000000 11.345410 0.350248 0.000000 0.000000 40 Se -0.006377 0.000000 0.350248 5.679460 0.000000 0.000000 41 Cd 0.000000 0.284440 0.000000 0.000000 11.358365 0.353208 42 Se 0.000000 -0.006185 0.000000 0.000000 0.353208 5.679281 43 Cd -0.000003 -0.000003 -0.000023 -0.000001 -0.000025 -0.000001 44 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 Cd 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 1 Cd -0.001305 0.000059 -0.000009 -0.000709 2 C 0.000000 0.000000 0.000000 0.000000 3 Se -0.004869 -0.000023 0.000000 0.000070 4 C 0.000000 0.000000 0.000000 0.000000 5 Cd -0.000230 -0.000014 -0.000001 -0.000012 6 C 0.000000 0.000000 0.000000 0.000000 7 Cd -0.032828 -0.002016 -0.002604 -0.006229 8 C 0.000000 0.000000 0.000000 0.000000 9 Cd -0.032790 -0.002193 -0.002713 -0.005884 10 O 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 Se 0.000001 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 Se -0.001116 -0.006456 0.000000 -0.000118 15 O 0.000000 0.000000 0.000000 0.000000 16 Se -0.001002 -0.006172 0.000000 -0.000058 17 O 0.000000 0.000000 0.000000 0.000000 18 Se -0.000012 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 Se -0.000012 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 Cd -0.000046 -0.000003 0.000000 -0.000003 23 S 0.000001 -0.000008 0.000000 0.000001 24 Cd -0.000041 -0.000003 0.000000 -0.000003 25 Se 0.250770 -0.027432 -0.009844 -0.016862 26 H 0.000000 0.000000 0.000000 0.000000 27 Se -0.000647 0.000000 0.000000 -0.000025 28 Se -0.000676 0.000000 0.000000 -0.000026 29 H 0.000000 0.000000 0.000000 0.000000 30 Se 0.251068 -0.028064 -0.011172 -0.016560 31 Cd -0.002275 -0.000699 -0.000020 -0.000779 32 Cd -0.037139 0.233405 -0.006177 -0.060798 33 Cd -0.035394 0.233947 -0.006070 -0.057839 34 Cd -0.002157 -0.000657 -0.000021 -0.000727 35 Cd -0.000677 -0.000003 -0.000001 -0.000022 36 Cd -0.000685 -0.000003 -0.000001 -0.000021 37 Se -0.000003 0.000000 0.000000 0.000000 38 Se -0.000003 0.000000 0.000000 0.000000 39 Cd -0.000023 0.000000 0.000000 0.000000 40 Se -0.000001 0.000000 0.000000 0.000000 41 Cd -0.000025 0.000000 0.000000 0.000000 42 Se -0.000001 0.000000 0.000000 0.000000 43 Cd 11.088652 -0.025020 0.305944 -0.099487 44 Se -0.025020 5.755158 -0.006359 0.288933 45 Se 0.305944 -0.006359 5.676871 0.346370 46 Cd -0.099487 0.288933 0.346370 11.341502 Mulliken atomic charges: 1 1 Cd 0.504980 2 C 0.305922 3 Se -0.558269 4 C -0.557763 5 Cd 0.503244 6 C -0.309430 7 Cd 0.508223 8 C 0.230888 9 Cd 0.507595 10 O -0.293649 11 H 0.268073 12 Se -0.600950 13 O -0.321122 14 Se -0.523597 15 O -0.413348 16 Se -0.524561 17 O -0.437829 18 Se -0.417202 19 H 0.401172 20 Se -0.416908 21 H 0.395597 22 Cd 0.487143 23 S 0.169255 24 Cd 0.481920 25 Se -0.423399 26 H 0.331265 27 Se -0.421459 28 Se -0.422725 29 H 0.244337 30 Se -0.416754 31 Cd 0.461153 32 Cd 0.458055 33 Cd 0.460777 34 Cd 0.458864 35 Cd 0.382136 36 Cd 0.380320 37 Se -0.413927 38 Se -0.421115 39 Cd 0.286282 40 Se -0.292718 41 Cd 0.275604 42 Se -0.296823 43 Cd 0.382027 44 Se -0.406379 45 Se -0.284192 46 Cd 0.289286 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cd 0.504980 2 C 0.305922 3 Se -0.558269 4 C -0.226498 5 Cd 0.503244 6 C 0.202980 7 Cd 0.508223 8 C 0.230888 9 Cd 0.507595 10 O -0.293649 12 Se -0.600950 13 O -0.321122 14 Se -0.523597 15 O -0.012177 16 Se -0.524561 17 O -0.042232 18 Se -0.417202 20 Se -0.416908 22 Cd 0.487143 23 S 0.169255 24 Cd 0.481920 25 Se -0.423399 27 Se -0.421459 28 Se -0.422725 30 Se -0.416754 31 Cd 0.461153 32 Cd 0.458055 33 Cd 0.460777 34 Cd 0.458864 35 Cd 0.382136 36 Cd 0.380320 37 Se -0.413927 38 Se -0.421115 39 Cd 0.286282 40 Se -0.292718 41 Cd 0.275604 42 Se -0.296823 43 Cd 0.382027 44 Se -0.406379 45 Se -0.284192 46 Cd 0.289286 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cd -0.015334 0.000000 0.000086 -0.001080 0.000248 0.000312 2 C 0.000000 -0.010447 0.000000 0.005437 0.000000 -0.001154 3 Se 0.000086 0.000000 -0.000599 0.000000 0.000112 0.000000 4 C -0.001080 0.005437 0.000000 -0.025467 0.000003 0.014935 5 Cd 0.000248 0.000000 0.000112 0.000003 -0.001264 0.000000 6 C 0.000312 -0.001154 0.000000 0.014935 0.000000 0.021910 7 Cd -0.000163 0.000000 0.000030 0.000001 -0.000079 -0.000003 8 C -0.000088 0.000205 0.000000 -0.001320 0.000000 -0.004319 9 Cd -0.000043 0.000000 0.000139 -0.000003 -0.000175 0.000003 10 O -0.000005 -0.000143 0.000000 0.000084 0.000000 0.000221 11 H 0.000149 0.000133 0.000000 0.000020 0.000000 -0.001622 12 Se 0.000513 -0.000008 -0.000036 0.000389 -0.000004 -0.000552 13 O 0.000014 -0.001220 0.000000 -0.000075 0.000000 -0.000062 14 Se -0.000671 -0.000003 0.000054 0.000068 0.000015 -0.000048 15 O -0.000005 0.001733 0.000000 0.000138 0.000000 0.000321 16 Se 0.000119 0.000024 0.000005 -0.000295 0.000019 0.000028 17 O 0.000000 -0.000015 0.000000 -0.000112 0.000000 0.000694 18 Se -0.000019 0.000000 0.000010 0.000000 -0.000058 0.000000 19 H 0.000001 0.000106 0.000000 0.000037 0.000000 -0.000038 20 Se 0.000033 0.000000 0.000007 0.000000 0.000023 0.000000 21 H 0.000000 -0.000009 0.000000 0.000014 0.000000 -0.000089 22 Cd 0.000713 0.000009 0.000032 -0.000003 0.000272 0.000030 23 S -0.014600 -0.003468 0.000001 -0.025576 0.000015 -0.005012 24 Cd 0.000750 -0.000004 -0.000076 0.000061 0.000248 -0.000076 25 Se -0.000001 0.000000 -0.000015 0.000000 -0.000024 0.000000 26 H 0.001019 0.002265 0.000000 -0.001576 -0.000002 -0.004912 27 Se -0.000072 0.000000 -0.000033 0.000000 -0.000322 0.000000 28 Se -0.000051 0.000000 -0.000020 0.000000 -0.000317 0.000000 29 H -0.000044 -0.000052 0.000000 0.001442 0.000002 0.000408 30 Se -0.000107 0.000000 -0.000010 0.000000 -0.000029 0.000000 31 Cd 0.000694 0.000002 0.000081 -0.000029 -0.000065 0.000005 32 Cd -0.000252 -0.000001 0.000064 0.000014 0.000019 -0.000007 33 Cd 0.000249 0.000004 0.000073 -0.000040 -0.000018 0.000004 34 Cd 0.001030 0.000007 0.000063 0.000059 0.000090 -0.000019 35 Cd -0.000021 0.000000 0.000013 0.000000 0.000187 -0.000001 36 Cd 0.000030 0.000000 0.000011 0.000000 0.000015 0.000001 37 Se -0.000032 0.000000 0.000001 0.000000 0.000020 -0.000004 38 Se -0.000007 0.000000 0.000000 -0.000001 -0.000005 0.000001 39 Cd 0.000008 0.000000 -0.000001 0.000000 0.000021 -0.000002 40 Se -0.000001 0.000000 0.000000 0.000000 -0.000061 0.000000 41 Cd 0.000020 0.000000 0.000000 0.000000 0.000012 0.000000 42 Se 0.000000 0.000000 0.000000 0.000000 -0.000049 0.000000 43 Cd -0.000031 0.000000 -0.000010 0.000000 -0.000007 0.000000 44 Se 0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 45 Se -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 46 Cd -0.000005 0.000000 0.000001 0.000000 -0.000001 0.000000 7 8 9 10 11 12 1 Cd -0.000163 -0.000088 -0.000043 -0.000005 0.000149 0.000513 2 C 0.000000 0.000205 0.000000 -0.000143 0.000133 -0.000008 3 Se 0.000030 0.000000 0.000139 0.000000 0.000000 -0.000036 4 C 0.000001 -0.001320 -0.000003 0.000084 0.000020 0.000389 5 Cd -0.000079 0.000000 -0.000175 0.000000 0.000000 -0.000004 6 C -0.000003 -0.004319 0.000003 0.000221 -0.001622 -0.000552 7 Cd -0.000962 0.000000 -0.000051 0.000000 0.000000 0.000039 8 C 0.000000 -0.011357 0.000000 -0.002209 0.000845 -0.000074 9 Cd -0.000051 0.000000 -0.000513 0.000000 0.000000 -0.000060 10 O 0.000000 -0.002209 0.000000 0.031322 -0.000058 0.000000 11 H 0.000000 0.000845 0.000000 -0.000058 -0.001253 -0.000045 12 Se 0.000039 -0.000074 -0.000060 0.000000 -0.000045 0.013651 13 O 0.000000 -0.000013 0.000000 -0.000005 0.000002 0.000000 14 Se -0.000055 -0.000001 -0.000056 0.000000 -0.000002 0.000178 15 O 0.000000 -0.000376 0.000000 -0.001402 -0.000002 0.000000 16 Se -0.000042 0.000003 -0.000243 0.000000 0.000000 -0.000369 17 O 0.000000 0.001636 0.000000 0.000093 -0.000012 0.000010 18 Se -0.000296 0.000000 -0.000027 0.000000 0.000000 -0.000123 19 H 0.000000 -0.000032 0.000000 -0.000006 0.000000 0.000000 20 Se -0.000017 0.000000 -0.000324 0.000000 0.000000 0.000063 21 H 0.000000 0.000207 0.000000 0.000020 0.000001 0.000000 22 Cd -0.000068 0.000117 -0.000228 -0.000006 0.000006 0.000187 23 S -0.000014 0.001187 -0.000001 -0.000015 0.001065 -0.001289 24 Cd -0.000111 -0.000036 -0.000110 0.000006 -0.000027 -0.000552 25 Se 0.000049 0.000000 -0.000193 0.000000 0.000000 0.000000 26 H 0.000000 0.001784 0.000003 0.000025 0.000082 -0.000181 27 Se -0.000135 0.000000 -0.000011 0.000000 0.000000 0.000001 28 Se -0.000006 0.000000 -0.000004 0.000000 0.000000 -0.000001 29 H 0.000002 -0.000952 -0.000003 0.000037 -0.000121 0.000785 30 Se -0.000139 0.000000 0.000333 0.000000 0.000000 0.000000 31 Cd 0.000195 0.000001 -0.000039 0.000000 -0.000003 -0.000129 32 Cd 0.000206 -0.000001 -0.000260 0.000000 -0.000001 0.000058 33 Cd -0.000126 0.000001 0.000250 0.000000 0.000000 -0.000085 34 Cd -0.000046 0.000010 -0.000292 0.000000 0.000000 0.000049 35 Cd -0.000020 0.000000 -0.000014 0.000000 0.000000 -0.000022 36 Cd -0.000013 0.000000 -0.000016 0.000000 0.000000 0.000038 37 Se -0.000079 0.000000 0.000000 0.000000 0.000000 0.000006 38 Se 0.000000 0.000000 -0.000018 0.000000 0.000000 0.000008 39 Cd -0.000029 0.000000 -0.000001 0.000000 0.000000 -0.000007 40 Se -0.000019 0.000000 0.000000 0.000000 0.000000 0.000000 41 Cd -0.000001 0.000000 -0.000029 0.000000 0.000000 0.000014 42 Se 0.000000 0.000000 -0.000039 0.000000 0.000000 0.000000 43 Cd 0.000172 0.000000 0.000206 0.000000 0.000000 0.000000 44 Se -0.000039 0.000000 0.000004 0.000000 0.000000 0.000000 45 Se -0.000037 0.000000 -0.000072 0.000000 0.000000 0.000000 46 Cd 0.000025 0.000000 0.000004 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 Cd 0.000014 -0.000671 -0.000005 0.000119 0.000000 -0.000019 2 C -0.001220 -0.000003 0.001733 0.000024 -0.000015 0.000000 3 Se 0.000000 0.000054 0.000000 0.000005 0.000000 0.000010 4 C -0.000075 0.000068 0.000138 -0.000295 -0.000112 0.000000 5 Cd 0.000000 0.000015 0.000000 0.000019 0.000000 -0.000058 6 C -0.000062 -0.000048 0.000321 0.000028 0.000694 0.000000 7 Cd 0.000000 -0.000055 0.000000 -0.000042 0.000000 -0.000296 8 C -0.000013 -0.000001 -0.000376 0.000003 0.001636 0.000000 9 Cd 0.000000 -0.000056 0.000000 -0.000243 0.000000 -0.000027 10 O -0.000005 0.000000 -0.001402 0.000000 0.000093 0.000000 11 H 0.000002 -0.000002 -0.000002 0.000000 -0.000012 0.000000 12 Se 0.000000 0.000178 0.000000 -0.000369 0.000010 -0.000123 13 O 0.032551 0.000000 -0.000475 0.000002 0.000000 0.000000 14 Se 0.000000 0.024858 0.000000 -0.000173 0.000000 0.000001 15 O -0.000475 0.000000 0.003408 0.000000 0.000020 0.000000 16 Se 0.000002 -0.000173 0.000000 0.037789 0.000000 0.000000 17 O 0.000000 0.000000 0.000020 0.000000 -0.002905 0.000000 18 Se 0.000000 0.000001 0.000000 0.000000 0.000000 0.014404 19 H 0.000033 0.000000 0.000077 0.000000 0.000000 0.000000 20 Se 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000341 21 H 0.000000 0.000000 -0.000017 0.000000 -0.000119 0.000000 22 Cd 0.000000 -0.000042 -0.000001 0.000045 -0.000015 -0.000288 23 S -0.003178 -0.002198 0.000106 -0.004020 -0.000013 0.000000 24 Cd -0.000001 -0.000013 0.000000 -0.000081 0.000005 0.000193 25 Se 0.000000 -0.000346 0.000000 0.000000 0.000000 0.000000 26 H 0.000263 -0.000004 0.000016 0.000254 -0.000232 0.000000 27 Se 0.000000 -0.000002 0.000000 0.000000 0.000000 -0.000476 28 Se 0.000000 0.000000 0.000000 -0.000065 0.000000 0.000000 29 H -0.000001 0.000012 0.000006 -0.000018 0.000081 0.000000 30 Se 0.000000 0.000001 0.000000 -0.000395 0.000000 0.000000 31 Cd 0.000000 -0.000356 0.000000 0.000048 0.000000 -0.000051 32 Cd -0.000001 0.001155 0.000000 -0.000149 0.000000 -0.000003 33 Cd 0.000001 -0.000090 0.000000 -0.000134 0.000000 -0.000001 34 Cd 0.000000 0.000004 0.000000 0.000769 -0.000009 -0.000003 35 Cd 0.000000 0.000049 0.000000 0.000000 0.000000 0.000723 36 Cd 0.000000 0.000000 0.000000 0.000049 0.000000 -0.000051 37 Se 0.000000 0.000015 0.000000 0.000000 0.000000 0.000038 38 Se 0.000000 0.000000 0.000000 0.000011 0.000000 0.000000 39 Cd 0.000000 0.000011 0.000000 0.000000 0.000000 0.000061 40 Se 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000473 41 Cd 0.000000 0.000000 0.000000 0.000013 0.000000 -0.000002 42 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 Cd 0.000000 -0.000052 0.000000 -0.000051 0.000000 0.000000 44 Se 0.000000 0.000001 0.000000 0.000015 0.000000 0.000000 45 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 Cd 0.000000 -0.000009 0.000000 -0.000015 0.000000 0.000000 19 20 21 22 23 24 1 Cd 0.000001 0.000033 0.000000 0.000713 -0.014600 0.000750 2 C 0.000106 0.000000 -0.000009 0.000009 -0.003468 -0.000004 3 Se 0.000000 0.000007 0.000000 0.000032 0.000001 -0.000076 4 C 0.000037 0.000000 0.000014 -0.000003 -0.025576 0.000061 5 Cd 0.000000 0.000023 0.000000 0.000272 0.000015 0.000248 6 C -0.000038 0.000000 -0.000089 0.000030 -0.005012 -0.000076 7 Cd 0.000000 -0.000017 0.000000 -0.000068 -0.000014 -0.000111 8 C -0.000032 0.000000 0.000207 0.000117 0.001187 -0.000036 9 Cd 0.000000 -0.000324 0.000000 -0.000228 -0.000001 -0.000110 10 O -0.000006 0.000000 0.000020 -0.000006 -0.000015 0.000006 11 H 0.000000 0.000000 0.000001 0.000006 0.001065 -0.000027 12 Se 0.000000 0.000063 0.000000 0.000187 -0.001289 -0.000552 13 O 0.000033 0.000000 0.000000 0.000000 -0.003178 -0.000001 14 Se 0.000000 0.000000 0.000000 -0.000042 -0.002198 -0.000013 15 O 0.000077 0.000000 -0.000017 -0.000001 0.000106 0.000000 16 Se 0.000000 0.000002 0.000000 0.000045 -0.004020 -0.000081 17 O 0.000000 0.000000 -0.000119 -0.000015 -0.000013 0.000005 18 Se 0.000000 -0.000341 0.000000 -0.000288 0.000000 0.000193 19 H -0.000448 0.000000 0.000000 0.000000 -0.000003 0.000000 20 Se 0.000000 0.009424 0.000000 0.000572 0.000000 -0.000041 21 H 0.000000 0.000000 0.000143 0.000005 0.000001 -0.000003 22 Cd 0.000000 0.000572 0.000005 0.000153 0.000276 -0.000483 23 S -0.000003 0.000000 0.000001 0.000276 0.647494 -0.000033 24 Cd 0.000000 -0.000041 -0.000003 -0.000483 -0.000033 -0.000846 25 Se 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 26 H 0.000004 0.000000 0.000021 0.000023 -0.005479 -0.000039 27 Se 0.000000 0.000000 0.000000 -0.000018 0.000000 -0.000424 28 Se 0.000000 -0.000365 0.000000 -0.000416 0.000000 -0.000026 29 H 0.000000 0.000000 -0.000006 -0.000213 -0.002297 0.000130 30 Se 0.000000 0.000000 0.000000 -0.000011 0.000000 -0.000003 31 Cd 0.000000 -0.000004 0.000000 -0.000036 0.000355 -0.000178 32 Cd 0.000000 0.000000 0.000000 -0.000004 -0.000070 0.000051 33 Cd 0.000000 -0.000010 0.000000 -0.000026 0.000020 -0.000028 34 Cd 0.000000 -0.000016 0.000003 0.000223 0.000354 0.000010 35 Cd 0.000000 -0.000042 0.000000 -0.000037 -0.000001 0.000140 36 Cd 0.000000 0.000095 0.000000 0.000024 0.000000 -0.000047 37 Se 0.000000 0.000000 0.000000 0.000001 -0.000003 -0.000087 38 Se 0.000000 0.000000 0.000000 0.000123 0.000000 0.000000 39 Cd 0.000000 -0.000002 0.000000 -0.000010 -0.000001 0.000302 40 Se 0.000000 0.000000 0.000000 -0.000002 0.000000 -0.000252 41 Cd 0.000000 -0.000026 0.000001 0.000422 0.000001 -0.000003 42 Se 0.000000 -0.000262 0.000000 -0.000047 0.000000 -0.000001 43 Cd 0.000000 0.000000 0.000000 -0.000002 -0.000001 -0.000001 44 Se 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 45 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 Cd 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 25 26 27 28 29 30 1 Cd -0.000001 0.001019 -0.000072 -0.000051 -0.000044 -0.000107 2 C 0.000000 0.002265 0.000000 0.000000 -0.000052 0.000000 3 Se -0.000015 0.000000 -0.000033 -0.000020 0.000000 -0.000010 4 C 0.000000 -0.001576 0.000000 0.000000 0.001442 0.000000 5 Cd -0.000024 -0.000002 -0.000322 -0.000317 0.000002 -0.000029 6 C 0.000000 -0.004912 0.000000 0.000000 0.000408 0.000000 7 Cd 0.000049 0.000000 -0.000135 -0.000006 0.000002 -0.000139 8 C 0.000000 0.001784 0.000000 0.000000 -0.000952 0.000000 9 Cd -0.000193 0.000003 -0.000011 -0.000004 -0.000003 0.000333 10 O 0.000000 0.000025 0.000000 0.000000 0.000037 0.000000 11 H 0.000000 0.000082 0.000000 0.000000 -0.000121 0.000000 12 Se 0.000000 -0.000181 0.000001 -0.000001 0.000785 0.000000 13 O 0.000000 0.000263 0.000000 0.000000 -0.000001 0.000000 14 Se -0.000346 -0.000004 -0.000002 0.000000 0.000012 0.000001 15 O 0.000000 0.000016 0.000000 0.000000 0.000006 0.000000 16 Se 0.000000 0.000254 0.000000 -0.000065 -0.000018 -0.000395 17 O 0.000000 -0.000232 0.000000 0.000000 0.000081 0.000000 18 Se 0.000000 0.000000 -0.000476 0.000000 0.000000 0.000000 19 H 0.000000 0.000004 0.000000 0.000000 0.000000 0.000000 20 Se 0.000000 0.000000 0.000000 -0.000365 0.000000 0.000000 21 H 0.000000 0.000021 0.000000 0.000000 -0.000006 0.000000 22 Cd -0.000001 0.000023 -0.000018 -0.000416 -0.000213 -0.000011 23 S 0.000000 -0.005479 0.000000 0.000000 -0.002297 0.000000 24 Cd 0.000000 -0.000039 -0.000424 -0.000026 0.000130 -0.000003 25 Se 0.017706 0.000000 -0.000309 0.000000 0.000000 -0.000300 26 H 0.000000 0.023167 0.000000 0.000000 -0.000523 0.000000 27 Se -0.000309 0.000000 0.015383 0.000000 0.000000 0.000000 28 Se 0.000000 0.000000 0.000000 0.013248 0.000000 -0.000246 29 H 0.000000 -0.000523 0.000000 0.000000 0.000412 0.000000 30 Se -0.000300 0.000000 0.000000 -0.000246 0.000000 0.018624 31 Cd -0.000407 0.000005 0.000243 0.000001 -0.000003 0.000001 32 Cd -0.000450 -0.000006 0.000165 -0.000003 0.000006 -0.000116 33 Cd -0.000063 0.000024 -0.000004 0.000159 -0.000005 -0.000188 34 Cd -0.000001 -0.000008 0.000001 0.000268 -0.000004 -0.000655 35 Cd -0.000051 0.000000 0.000568 0.000000 0.000001 0.000000 36 Cd 0.000000 0.000000 -0.000001 0.000479 -0.000001 -0.000043 37 Se 0.000000 0.000000 -0.000164 0.000000 0.000001 0.000000 38 Se 0.000000 0.000002 0.000000 -0.000020 -0.000001 0.000000 39 Cd -0.000003 0.000000 -0.000105 0.000000 0.000001 0.000000 40 Se 0.000000 0.000000 -0.000073 0.000000 0.000000 0.000000 41 Cd 0.000000 0.000000 0.000000 -0.000042 -0.000001 -0.000002 42 Se 0.000000 0.000000 0.000000 -0.000030 0.000000 0.000000 43 Cd 0.000805 0.000000 -0.000038 -0.000031 0.000000 0.000825 44 Se -0.000036 0.000000 0.000000 0.000000 0.000000 -0.000012 45 Se -0.000484 0.000000 0.000000 0.000000 0.000000 -0.000641 46 Cd 0.000024 0.000000 -0.000002 -0.000001 0.000000 0.000012 31 32 33 34 35 36 1 Cd 0.000694 -0.000252 0.000249 0.001030 -0.000021 0.000030 2 C 0.000002 -0.000001 0.000004 0.000007 0.000000 0.000000 3 Se 0.000081 0.000064 0.000073 0.000063 0.000013 0.000011 4 C -0.000029 0.000014 -0.000040 0.000059 0.000000 0.000000 5 Cd -0.000065 0.000019 -0.000018 0.000090 0.000187 0.000015 6 C 0.000005 -0.000007 0.000004 -0.000019 -0.000001 0.000001 7 Cd 0.000195 0.000206 -0.000126 -0.000046 -0.000020 -0.000013 8 C 0.000001 -0.000001 0.000001 0.000010 0.000000 0.000000 9 Cd -0.000039 -0.000260 0.000250 -0.000292 -0.000014 -0.000016 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000003 -0.000001 0.000000 0.000000 0.000000 0.000000 12 Se -0.000129 0.000058 -0.000085 0.000049 -0.000022 0.000038 13 O 0.000000 -0.000001 0.000001 0.000000 0.000000 0.000000 14 Se -0.000356 0.001155 -0.000090 0.000004 0.000049 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 Se 0.000048 -0.000149 -0.000134 0.000769 0.000000 0.000049 17 O 0.000000 0.000000 0.000000 -0.000009 0.000000 0.000000 18 Se -0.000051 -0.000003 -0.000001 -0.000003 0.000723 -0.000051 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Se -0.000004 0.000000 -0.000010 -0.000016 -0.000042 0.000095 21 H 0.000000 0.000000 0.000000 0.000003 0.000000 0.000000 22 Cd -0.000036 -0.000004 -0.000026 0.000223 -0.000037 0.000024 23 S 0.000355 -0.000070 0.000020 0.000354 -0.000001 0.000000 24 Cd -0.000178 0.000051 -0.000028 0.000010 0.000140 -0.000047 25 Se -0.000407 -0.000450 -0.000063 -0.000001 -0.000051 0.000000 26 H 0.000005 -0.000006 0.000024 -0.000008 0.000000 0.000000 27 Se 0.000243 0.000165 -0.000004 0.000001 0.000568 -0.000001 28 Se 0.000001 -0.000003 0.000159 0.000268 0.000000 0.000479 29 H -0.000003 0.000006 -0.000005 -0.000004 0.000001 -0.000001 30 Se 0.000001 -0.000116 -0.000188 -0.000655 0.000000 -0.000043 31 Cd -0.001454 0.000548 -0.000023 -0.000011 0.000217 -0.000001 32 Cd 0.000548 -0.002132 -0.000442 -0.000112 0.000029 -0.000002 33 Cd -0.000023 -0.000442 -0.002902 -0.000193 -0.000002 0.000010 34 Cd -0.000011 -0.000112 -0.000193 -0.000263 0.000000 0.000336 35 Cd 0.000217 0.000029 -0.000002 0.000000 -0.005749 -0.000004 36 Cd -0.000001 -0.000002 0.000010 0.000336 -0.000004 -0.003826 37 Se 0.000090 -0.000007 0.000000 0.000000 0.000135 0.000000 38 Se 0.000000 0.000000 0.000003 0.000348 0.000000 0.000122 39 Cd 0.000393 0.000008 0.000000 0.000000 0.000943 -0.000001 40 Se 0.000066 0.000000 0.000000 0.000000 -0.000900 0.000000 41 Cd 0.000000 0.000000 0.000003 0.000483 0.000000 0.000744 42 Se 0.000000 0.000000 -0.000001 0.000107 0.000000 -0.000291 43 Cd -0.000024 0.000373 0.000504 -0.000052 -0.000005 -0.000003 44 Se -0.000007 -0.000051 0.000105 0.000002 0.000000 0.000000 45 Se -0.000001 -0.000053 -0.000073 -0.000002 0.000000 0.000000 46 Cd 0.000000 0.000493 0.000314 -0.000012 0.000000 0.000000 37 38 39 40 41 42 1 Cd -0.000032 -0.000007 0.000008 -0.000001 0.000020 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 Se 0.000001 0.000000 -0.000001 0.000000 0.000000 0.000000 4 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 5 Cd 0.000020 -0.000005 0.000021 -0.000061 0.000012 -0.000049 6 C -0.000004 0.000001 -0.000002 0.000000 0.000000 0.000000 7 Cd -0.000079 0.000000 -0.000029 -0.000019 -0.000001 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 Cd 0.000000 -0.000018 -0.000001 0.000000 -0.000029 -0.000039 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 Se 0.000006 0.000008 -0.000007 0.000000 0.000014 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 Se 0.000015 0.000000 0.000011 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 Se 0.000000 0.000011 0.000000 0.000000 0.000013 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 Se 0.000038 0.000000 0.000061 -0.000473 -0.000002 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Se 0.000000 0.000000 -0.000002 0.000000 -0.000026 -0.000262 21 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 22 Cd 0.000001 0.000123 -0.000010 -0.000002 0.000422 -0.000047 23 S -0.000003 0.000000 -0.000001 0.000000 0.000001 0.000000 24 Cd -0.000087 0.000000 0.000302 -0.000252 -0.000003 -0.000001 25 Se 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000 26 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 27 Se -0.000164 0.000000 -0.000105 -0.000073 0.000000 0.000000 28 Se 0.000000 -0.000020 0.000000 0.000000 -0.000042 -0.000030 29 H 0.000001 -0.000001 0.000001 0.000000 -0.000001 0.000000 30 Se 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 31 Cd 0.000090 0.000000 0.000393 0.000066 0.000000 0.000000 32 Cd -0.000007 0.000000 0.000008 0.000000 0.000000 0.000000 33 Cd 0.000000 0.000003 0.000000 0.000000 0.000003 -0.000001 34 Cd 0.000000 0.000348 0.000000 0.000000 0.000483 0.000107 35 Cd 0.000135 0.000000 0.000943 -0.000900 0.000000 0.000000 36 Cd 0.000000 0.000122 -0.000001 0.000000 0.000744 -0.000291 37 Se -0.002112 0.000000 0.001083 0.000004 0.000000 0.000000 38 Se 0.000000 -0.002691 0.000000 0.000000 0.000629 0.000001 39 Cd 0.001083 0.000000 -0.008240 -0.000577 0.000000 0.000000 40 Se 0.000004 0.000000 -0.000577 0.098168 0.000000 0.000000 41 Cd 0.000000 0.000629 0.000000 0.000000 -0.006958 -0.000930 42 Se 0.000000 0.000001 0.000000 0.000000 -0.000930 0.070794 43 Cd 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 Cd 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 1 Cd -0.000031 0.000011 -0.000001 -0.000005 2 C 0.000000 0.000000 0.000000 0.000000 3 Se -0.000010 0.000000 0.000000 0.000001 4 C 0.000000 0.000000 0.000000 0.000000 5 Cd -0.000007 0.000000 0.000000 -0.000001 6 C 0.000000 0.000000 0.000000 0.000000 7 Cd 0.000172 -0.000039 -0.000037 0.000025 8 C 0.000000 0.000000 0.000000 0.000000 9 Cd 0.000206 0.000004 -0.000072 0.000004 10 O 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 Se 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 Se -0.000052 0.000001 0.000000 -0.000009 15 O 0.000000 0.000000 0.000000 0.000000 16 Se -0.000051 0.000015 0.000000 -0.000015 17 O 0.000000 0.000000 0.000000 0.000000 18 Se 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 Se 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 Cd -0.000002 0.000000 0.000000 0.000000 23 S -0.000001 -0.000001 0.000000 -0.000001 24 Cd -0.000001 0.000000 0.000000 0.000000 25 Se 0.000805 -0.000036 -0.000484 0.000024 26 H 0.000000 0.000000 0.000000 0.000000 27 Se -0.000038 0.000000 0.000000 -0.000002 28 Se -0.000031 0.000000 0.000000 -0.000001 29 H 0.000000 0.000000 0.000000 0.000000 30 Se 0.000825 -0.000012 -0.000641 0.000012 31 Cd -0.000024 -0.000007 -0.000001 0.000000 32 Cd 0.000373 -0.000051 -0.000053 0.000493 33 Cd 0.000504 0.000105 -0.000073 0.000314 34 Cd -0.000052 0.000002 -0.000002 -0.000012 35 Cd -0.000005 0.000000 0.000000 0.000000 36 Cd -0.000003 0.000000 0.000000 0.000000 37 Se 0.000000 0.000000 0.000000 0.000000 38 Se 0.000000 0.000000 0.000000 0.000000 39 Cd 0.000000 0.000000 0.000000 0.000000 40 Se 0.000000 0.000000 0.000000 0.000000 41 Cd 0.000000 0.000000 0.000000 0.000000 42 Se 0.000000 0.000000 0.000000 0.000000 43 Cd -0.008320 0.000046 -0.002349 0.000950 44 Se 0.000046 -0.003978 0.000009 0.001363 45 Se -0.002349 0.000009 0.138642 -0.000658 46 Cd 0.000950 0.001363 -0.000658 -0.010891 Mulliken atomic spin densities: 1 1 Cd -0.026632 2 C -0.006599 3 Se -0.000022 4 C -0.032878 5 Cd -0.001161 6 C 0.020950 7 Cd -0.001830 8 C -0.014781 9 Cd -0.001883 10 O 0.027959 11 H -0.000842 12 Se 0.012450 13 O 0.027836 14 Se 0.022299 15 O 0.003547 16 Se 0.033144 17 O -0.000893 18 Se 0.013217 19 H -0.000269 20 Se 0.008767 21 H 0.000175 22 Cd 0.001277 23 S 0.583600 24 Cd -0.001684 25 Se 0.015898 26 H 0.015997 27 Se 0.014173 28 Se 0.012508 29 H -0.000921 30 Se 0.016898 31 Cd 0.000125 32 Cd -0.000937 33 Cd -0.002730 34 Cd 0.002515 35 Cd -0.003867 36 Cd -0.002346 37 Se -0.001094 38 Se -0.001497 39 Cd -0.006148 40 Se 0.095881 41 Cd -0.005652 42 Se 0.069250 43 Cd -0.007100 44 Se -0.002568 45 Se 0.134279 46 Cd -0.008411 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 40218.5152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6958 Y= -1.7091 Z= 2.9422 Tot= 3.4729 Quadrupole moment (field-independent basis, Debye-Ang): XX= -584.7790 YY= -581.3088 ZZ= -635.5212 XY= 13.3123 XZ= -10.6558 YZ= -17.9073 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.7574 YY= 19.2275 ZZ= -34.9849 XY= 13.3123 XZ= -10.6558 YZ= -17.9073 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 264.6598 YYY= 72.1626 ZZZ= -834.2470 XYY= -56.1058 XXY= -109.4776 XXZ= 184.9330 XZZ= 90.1554 YZZ= -113.3204 YYZ= 212.4003 XYZ= 98.7771 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39034.5040 YYYY= -35363.8848 ZZZZ= -27386.3955 XXXY= 494.7980 XXXZ= 2788.4643 YYYX= -14.7981 YYYZ= 658.9558 ZZZX= 110.8468 ZZZY= -959.0092 XXYY= -12225.2146 XXZZ= -11559.6742 YYZZ= -11393.0261 XXYZ= -995.6182 YYXZ= -296.1166 ZZXY= 618.0431 N-N= 5.475301506322D+03 E-N=-2.149351447665D+04 KE= 1.740444795033D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cd(111 0.00000 0.00005 0.00002 0.00002 2 C(13) -0.00298 -3.34579 -1.19386 -1.11604 4 C(13) -0.01047 -11.77508 -4.20164 -3.92774 5 Cd(111 0.00000 0.00000 0.00000 0.00000 6 C(13) 0.01526 17.15407 6.12100 5.72198 7 Cd(111 0.00000 0.00000 0.00000 0.00000 8 C(13) -0.00042 -0.47308 -0.16881 -0.15780 9 Cd(111 0.00000 0.00000 0.00000 0.00000 10 O(17) 0.00494 -2.99713 -1.06945 -0.99973 11 H(1) -0.00043 -1.94061 -0.69246 -0.64732 13 O(17) 0.00651 -3.94863 -1.40897 -1.31712 15 O(17) 0.00027 -0.16530 -0.05898 -0.05514 17 O(17) -0.00035 0.21242 0.07580 0.07086 19 H(1) -0.00015 -0.64853 -0.23141 -0.21633 21 H(1) 0.00000 0.01844 0.00658 0.00615 22 Cd(111 0.00000 0.00000 0.00000 0.00000 23 S(33) 0.00000 0.00002 0.00001 0.00001 24 Cd(111 0.00000 0.00000 0.00000 0.00000 26 H(1) 0.00757 33.83416 12.07287 11.28586 29 H(1) -0.00019 -0.84707 -0.30225 -0.28255 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 Cd(111 0.00000 0.00000 0.00000 0.00000 35 Cd(111 0.00000 0.00001 0.00000 0.00000 36 Cd(111 0.00000 0.00001 0.00000 0.00000 39 Cd(111 0.00000 0.00001 0.00000 0.00000 41 Cd(111 0.00000 0.00000 0.00000 0.00000 43 Cd(111 0.00000 0.00001 0.00000 0.00000 46 Cd(111 0.00000 0.00001 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.006123 -0.003835 0.009958 2 Atom 0.003977 -0.007410 0.003433 3 Atom -0.000250 -0.000223 0.000473 4 Atom -0.005268 0.013284 -0.008016 5 Atom -0.000054 0.000253 -0.000199 6 Atom 0.022089 -0.009682 -0.012407 7 Atom 0.000263 -0.000154 -0.000109 8 Atom 0.012278 -0.011850 -0.000427 9 Atom 0.000344 -0.000288 -0.000057 10 Atom -0.028521 0.018587 0.009934 11 Atom 0.004411 0.000109 -0.004520 12 Atom 0.001321 -0.002014 0.000693 13 Atom 0.021358 -0.046769 0.025412 14 Atom -0.001055 -0.002282 0.003336 15 Atom 0.020739 -0.015867 -0.004872 16 Atom -0.003208 -0.001368 0.004576 17 Atom 0.006349 -0.007671 0.001322 18 Atom -0.000047 0.001047 -0.001000 19 Atom 0.000322 -0.001152 0.000831 20 Atom -0.000753 0.001279 -0.000526 21 Atom 0.000586 -0.000346 -0.000240 22 Atom -0.000222 -0.000246 0.000468 23 Atom -0.039199 0.108872 -0.069673 24 Atom -0.000389 -0.000169 0.000557 25 Atom -0.000002 0.000448 -0.000446 26 Atom 0.004024 0.000604 -0.004628 27 Atom 0.002109 -0.001166 -0.000942 28 Atom 0.000838 -0.000470 -0.000368 29 Atom 0.003379 -0.004147 0.000768 30 Atom 0.001679 -0.001014 -0.000664 31 Atom -0.000633 -0.000121 0.000754 32 Atom 0.000245 -0.000627 0.000382 33 Atom 0.000349 -0.000806 0.000457 34 Atom -0.000319 -0.000553 0.000873 35 Atom 0.000509 0.001424 -0.001933 36 Atom 0.000390 0.000522 -0.000911 37 Atom -0.000325 0.000163 0.000162 38 Atom -0.000046 -0.000018 0.000065 39 Atom -0.000585 -0.000708 0.001293 40 Atom 0.009814 -0.002975 -0.006839 41 Atom -0.000493 -0.000464 0.000957 42 Atom 0.002268 0.002665 -0.004933 43 Atom 0.002514 0.000705 -0.003219 44 Atom 0.000377 -0.000360 -0.000017 45 Atom -0.008643 0.018250 -0.009607 46 Atom -0.000912 -0.000587 0.001499 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002752 -0.001342 0.003113 2 Atom 0.000014 -0.003782 -0.000684 3 Atom -0.000046 -0.000076 0.000027 4 Atom -0.009225 -0.002208 0.002368 5 Atom -0.000093 0.000142 0.000070 6 Atom -0.013604 0.009215 -0.003979 7 Atom -0.000175 0.000077 -0.000259 8 Atom 0.010651 -0.010494 0.012319 9 Atom -0.000098 0.000175 0.000156 10 Atom -0.036593 0.029951 -0.065809 11 Atom -0.003979 -0.001411 0.000831 12 Atom -0.000481 0.002572 -0.000340 13 Atom 0.005840 -0.084647 -0.004850 14 Atom 0.000950 -0.003761 -0.001709 15 Atom 0.009387 0.011463 -0.000548 16 Atom -0.001401 -0.002658 0.004734 17 Atom 0.009213 -0.000901 0.004811 18 Atom 0.001688 -0.000322 -0.000791 19 Atom 0.000206 -0.000963 -0.000955 20 Atom -0.000537 0.000395 -0.000474 21 Atom 0.000240 0.000247 0.000344 22 Atom 0.000120 0.000528 0.000454 23 Atom -0.085669 0.014871 -0.030814 24 Atom -0.000078 0.000390 -0.000651 25 Atom -0.001794 -0.001462 0.001490 26 Atom 0.006767 -0.000409 -0.000388 27 Atom 0.000256 -0.000934 -0.000409 28 Atom -0.001106 -0.001044 0.000950 29 Atom -0.000376 0.004125 -0.000578 30 Atom 0.001541 -0.001958 -0.000779 31 Atom -0.000248 -0.000032 -0.000921 32 Atom -0.000182 -0.001060 -0.000339 33 Atom -0.000027 -0.000965 0.000615 34 Atom 0.000396 0.000437 0.000801 35 Atom -0.000327 0.000927 -0.001553 36 Atom 0.000227 0.001116 0.001127 37 Atom -0.000182 0.000042 -0.000378 38 Atom 0.000268 0.000279 0.000283 39 Atom 0.000199 0.000176 -0.000469 40 Atom 0.008736 0.000734 0.000491 41 Atom -0.000143 0.000215 0.000269 42 Atom -0.007747 0.000167 -0.000270 43 Atom -0.000443 -0.000699 0.000205 44 Atom -0.000140 -0.000340 0.000060 45 Atom 0.007179 0.000037 -0.000026 46 Atom 0.000113 -0.001033 0.000268 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0080 0.907 0.324 0.303 0.8193 0.5721 -0.0380 1 Cd(111 Bbb -0.0029 0.325 0.116 0.108 -0.5621 0.7883 -0.2502 Bcc 0.0108 -1.232 -0.440 -0.411 -0.1132 0.2264 0.9674 Baa -0.0075 -1.001 -0.357 -0.334 0.0220 0.9973 0.0703 2 C(13) Bbb -0.0001 -0.007 -0.003 -0.002 0.6829 -0.0664 0.7275 Bcc 0.0075 1.008 0.360 0.336 0.7302 0.0320 -0.6825 Baa -0.0099 -1.330 -0.474 -0.444 0.7692 0.2457 0.5899 4 C(13) Bbb -0.0075 -1.012 -0.361 -0.338 -0.5113 -0.3172 0.7987 Bcc 0.0175 2.342 0.836 0.781 -0.3834 0.9160 0.1184 Baa -0.0003 0.035 0.012 0.012 -0.5327 -0.1916 0.8243 5 Cd(111 Bbb 0.0000 -0.003 -0.001 -0.001 0.8115 0.1608 0.5618 Bcc 0.0003 -0.032 -0.011 -0.011 -0.2402 0.9682 0.0699 Baa -0.0153 -2.051 -0.732 -0.684 0.0750 0.6923 0.7177 6 C(13) Bbb -0.0142 -1.910 -0.682 -0.637 -0.4049 -0.6366 0.6563 Bcc 0.0295 3.961 1.413 1.321 0.9113 -0.3399 0.2326 Baa -0.0004 0.046 0.016 0.015 0.1248 0.7583 0.6398 7 Cd(111 Bbb 0.0000 -0.001 -0.001 0.000 -0.5494 -0.4842 0.6810 Bcc 0.0004 -0.044 -0.016 -0.015 0.8262 -0.4365 0.3562 Baa -0.0254 -3.413 -1.218 -1.138 -0.3638 0.7660 -0.5300 8 C(13) Bbb 0.0067 0.903 0.322 0.301 0.2208 0.6237 0.7498 Bcc 0.0187 2.510 0.896 0.837 0.9049 0.1558 -0.3961 Baa -0.0004 0.046 0.016 0.015 0.2243 0.8423 -0.4902 9 Cd(111 Bbb 0.0000 0.001 0.000 0.000 -0.2511 0.5359 0.8061 Bcc 0.0004 -0.047 -0.017 -0.016 0.9416 -0.0577 0.3317 Baa -0.0530 3.833 1.368 1.279 0.3738 0.7241 0.5796 10 O(17) Bbb -0.0449 3.246 1.158 1.083 0.8590 -0.0345 -0.5109 Bcc 0.0978 -7.080 -2.526 -2.361 -0.3500 0.6888 -0.6349 Baa -0.0048 -2.536 -0.905 -0.846 0.1227 -0.0688 0.9901 11 H(1) Bbb -0.0023 -1.207 -0.431 -0.403 0.5115 0.8593 -0.0037 Bcc 0.0070 3.743 1.336 1.249 0.8505 -0.5069 -0.1406 Baa -0.0613 4.438 1.584 1.480 0.7161 -0.0554 0.6957 13 O(17) Bbb -0.0471 3.408 1.216 1.137 0.0058 0.9973 0.0735 Bcc 0.1084 -7.845 -2.799 -2.617 -0.6979 -0.0486 0.7145 Baa -0.0191 1.379 0.492 0.460 -0.2948 0.9155 0.2737 15 O(17) Bbb -0.0078 0.565 0.201 0.188 -0.2478 -0.3498 0.9034 Bcc 0.0269 -1.943 -0.693 -0.648 0.9229 0.1985 0.3300 Baa -0.0137 0.993 0.354 0.331 -0.4091 0.8617 -0.3001 17 O(17) Bbb 0.0026 -0.188 -0.067 -0.063 -0.2678 0.2011 0.9423 Bcc 0.0111 -0.804 -0.287 -0.268 0.8723 0.4658 0.1485 Baa -0.0016 -0.830 -0.296 -0.277 0.1093 0.9069 0.4070 19 H(1) Bbb -0.0003 -0.151 -0.054 -0.050 0.8341 -0.3064 0.4587 Bcc 0.0018 0.982 0.350 0.327 -0.5406 -0.2893 0.7899 Baa -0.0006 -0.342 -0.122 -0.114 -0.0205 0.7654 -0.6432 21 H(1) Bbb -0.0001 -0.061 -0.022 -0.020 -0.4399 0.5708 0.6933 Bcc 0.0008 0.403 0.144 0.134 0.8978 0.2971 0.3251 Baa -0.0006 0.066 0.023 0.022 0.6468 0.5241 -0.5541 22 Cd(111 Bbb -0.0004 0.040 0.014 0.013 -0.6375 0.7703 -0.0155 Bcc 0.0009 -0.106 -0.038 -0.035 0.4187 0.3633 0.8323 Baa -0.0785 -3.219 -1.149 -1.074 0.9047 0.3828 -0.1873 23 S(33) Bbb -0.0748 -3.066 -1.094 -1.023 0.1103 0.2143 0.9705 Bcc 0.1533 6.286 2.243 2.097 -0.4116 0.8987 -0.1516 Baa -0.0006 0.074 0.026 0.025 -0.5981 0.6085 0.5215 24 Cd(111 Bbb -0.0004 0.044 0.016 0.015 0.7593 0.6385 0.1258 Bcc 0.0010 -0.118 -0.042 -0.039 0.2564 -0.4712 0.8439 Baa -0.0047 -2.515 -0.897 -0.839 -0.4412 0.6096 0.6586 26 H(1) Bbb -0.0046 -2.456 -0.876 -0.819 0.4289 -0.5014 0.7514 Bcc 0.0093 4.971 1.774 1.658 0.7883 0.6140 -0.0402 Baa -0.0042 -2.250 -0.803 -0.750 -0.0241 0.9906 0.1347 29 H(1) Bbb -0.0022 -1.186 -0.423 -0.396 -0.5938 -0.1226 0.7952 Bcc 0.0064 3.436 1.226 1.146 0.8043 -0.0609 0.5911 Baa -0.0009 0.102 0.036 0.034 0.6549 0.6548 0.3772 31 Cd(111 Bbb -0.0004 0.050 0.018 0.017 0.7537 -0.5304 -0.3880 Bcc 0.0013 -0.152 -0.054 -0.051 0.0540 -0.5384 0.8409 Baa -0.0011 0.120 0.043 0.040 0.5323 0.6487 0.5439 32 Cd(111 Bbb -0.0003 0.037 0.013 0.012 -0.5114 0.7584 -0.4041 Bcc 0.0014 -0.157 -0.056 -0.052 -0.6746 -0.0631 0.7355 Baa -0.0012 0.132 0.047 0.044 -0.2971 0.8205 -0.4884 33 Cd(111 Bbb -0.0003 0.035 0.012 0.012 0.7072 0.5328 0.4648 Bcc 0.0015 -0.167 -0.060 -0.056 -0.6416 0.2072 0.7385 Baa -0.0010 0.111 0.040 0.037 -0.3330 0.8915 -0.3072 34 Cd(111 Bbb -0.0004 0.050 0.018 0.017 0.8905 0.1901 -0.4134 Bcc 0.0014 -0.161 -0.057 -0.054 0.3102 0.4112 0.8572 Baa -0.0027 0.309 0.110 0.103 -0.2305 0.3256 0.9170 35 Cd(111 Bbb 0.0004 -0.050 -0.018 -0.017 0.9037 0.4211 0.0777 Bcc 0.0023 -0.259 -0.093 -0.086 -0.3608 0.8466 -0.3913 Baa -0.0019 0.215 0.077 0.072 -0.3806 -0.3619 0.8510 36 Cd(111 Bbb 0.0002 -0.026 -0.009 -0.009 0.7269 -0.6860 0.0334 Bcc 0.0017 -0.189 -0.067 -0.063 0.5717 0.6312 0.5242 Baa -0.0010 0.109 0.039 0.036 -0.5342 0.8182 0.2123 39 Cd(111 Bbb -0.0004 0.051 0.018 0.017 0.8428 0.5350 0.0588 Bcc 0.0014 -0.160 -0.057 -0.053 0.0655 -0.2103 0.9754 Baa -0.0007 0.079 0.028 0.026 0.7048 0.6799 -0.2026 41 Cd(111 Bbb -0.0003 0.038 0.014 0.013 -0.6987 0.7147 -0.0324 Bcc 0.0010 -0.117 -0.042 -0.039 0.1227 0.1644 0.9787 Baa -0.0033 0.376 0.134 0.125 0.1163 -0.0378 0.9925 43 Cd(111 Bbb 0.0006 -0.068 -0.024 -0.023 0.2294 0.9733 0.0102 Bcc 0.0027 -0.308 -0.110 -0.103 0.9664 -0.2265 -0.1218 Baa -0.0013 0.153 0.055 0.051 0.9002 -0.2577 0.3510 46 Cd(111 Bbb -0.0006 0.063 0.022 0.021 0.2712 0.9624 0.0111 Bcc 0.0019 -0.216 -0.077 -0.072 -0.3407 0.0852 0.9363 --------------------------------------------------------------------------------- 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20189 LenP2D= 50369. 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 0.005470198 -0.005176361 0.038145633 2 6 -0.122145808 0.010664560 -0.068284471 3 34 -0.001139992 0.000986539 -0.007498862 4 6 0.026111502 0.012658034 -0.041163464 5 48 -0.004357819 -0.001633861 0.014053729 6 6 0.025675972 -0.027780503 -0.021779532 7 48 0.004315163 -0.006369343 0.012313818 8 6 0.052813393 0.053191567 -0.112920375 9 48 0.004784423 0.004350756 0.013303102 10 8 0.008591465 -0.059028562 0.146640054 11 1 0.003290853 0.015291216 -0.005917204 12 34 0.005564169 -0.000008601 0.006747330 13 8 0.137053760 -0.017260263 0.038140330 14 34 -0.003323787 0.003846221 -0.007706457 15 8 -0.063568526 -0.012047888 0.047546201 16 34 -0.003860269 -0.003154867 -0.007791169 17 8 -0.041268341 0.037616958 0.009488799 18 34 0.034358875 0.001551467 0.004152315 19 1 -0.013694656 0.001193794 -0.027378996 20 34 0.034000875 -0.003214445 0.004237776 21 1 0.014972696 -0.009003816 -0.018702958 22 48 0.009451907 0.018531464 -0.003562739 23 16 -0.042023626 0.024410141 -0.010740399 24 48 0.008792584 -0.018491603 -0.006383630 25 34 -0.016776220 0.026258859 0.014757566 26 1 0.000215212 -0.020083604 -0.000920805 27 34 -0.012079695 0.029030765 0.015250312 28 34 -0.013349825 -0.031204632 0.008843547 29 1 0.005370176 -0.002283909 0.009976752 30 34 -0.017630087 -0.028482811 0.009484872 31 48 -0.021266606 -0.000715275 -0.001358264 32 48 0.011227602 0.017826359 -0.004014814 33 48 0.010648319 -0.017341113 -0.007397945 34 48 -0.020948289 0.001732430 -0.000902649 35 48 -0.000860330 -0.008952232 0.022148804 36 48 -0.000229835 0.006550516 0.024737000 37 34 0.011238605 0.031624831 -0.031848028 38 34 0.010228242 -0.025649362 -0.036748844 39 48 0.008230262 0.011727087 0.000432479 40 34 0.007407127 0.014977115 -0.003485695 41 48 0.008184290 -0.013378758 -0.002408728 42 34 0.006937543 -0.014784926 -0.006290418 43 48 0.011466158 -0.001952599 0.020649169 44 34 -0.037390936 0.003790050 -0.026823824 45 34 -0.017107445 0.000967815 -0.000654719 46 48 -0.013379278 -0.000779211 0.001635402 ------------------------------------------------------------------- Cartesian Forces: Max 0.146640054 RMS 0.030070940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.151979933 RMS 0.020890996 Search for a local minimum. Step number 1 out of a maximum of 276 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 0.00233 0.00234 0.00245 0.00498 Eigenvalues --- 0.00509 0.00642 0.00857 0.00864 0.01060 Eigenvalues --- 0.01108 0.01292 0.01300 0.01430 0.01461 Eigenvalues --- 0.01531 0.01623 0.01688 0.01691 0.01989 Eigenvalues --- 0.01998 0.02577 0.03062 0.03098 0.03679 Eigenvalues --- 0.03716 0.03818 0.03829 0.04124 0.04260 Eigenvalues --- 0.04308 0.04361 0.04549 0.04750 0.04778 Eigenvalues --- 0.05078 0.05345 0.05408 0.06248 0.06623 Eigenvalues --- 0.06670 0.07247 0.07334 0.07390 0.07428 Eigenvalues --- 0.07513 0.07559 0.07873 0.07906 0.07957 Eigenvalues --- 0.08390 0.08472 0.08543 0.08582 0.08638 Eigenvalues --- 0.08653 0.08657 0.08803 0.08840 0.08852 Eigenvalues --- 0.08864 0.09043 0.09059 0.09323 0.09331 Eigenvalues --- 0.09352 0.09446 0.09477 0.09497 0.09612 Eigenvalues --- 0.09613 0.09665 0.09739 0.09951 0.09960 Eigenvalues --- 0.10303 0.10318 0.10351 0.10359 0.10373 Eigenvalues --- 0.10719 0.11140 0.11309 0.11336 0.11401 Eigenvalues --- 0.11589 0.11617 0.11692 0.11894 0.11926 Eigenvalues --- 0.12367 0.12452 0.12473 0.12646 0.12763 Eigenvalues --- 0.14100 0.14241 0.14427 0.15307 0.15368 Eigenvalues --- 0.15559 0.15659 0.15853 0.16000 0.16000 Eigenvalues --- 0.16121 0.17092 0.17216 0.17437 0.17513 Eigenvalues --- 0.19048 0.19106 0.19743 0.21979 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.27807 Eigenvalues --- 0.28495 0.28502 0.28574 0.37238 0.37251 Eigenvalues --- 0.37290 0.40961 0.40962 0.40972 0.41040 Eigenvalues --- 0.55330 0.55536 RFO step: Lambda=-3.14801813D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.10124154 RMS(Int)= 0.00361847 Iteration 2 RMS(Cart)= 0.00637492 RMS(Int)= 0.00021195 Iteration 3 RMS(Cart)= 0.00001427 RMS(Int)= 0.00021177 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.18273 0.01906 0.00000 0.01996 0.01995 5.20268 R2 5.17840 0.01360 0.00000 0.01440 0.01439 5.19279 R3 5.17690 0.01465 0.00000 0.01552 0.01551 5.19241 R4 4.57328 0.05706 0.00000 0.05576 0.05576 4.62904 R5 2.90900 0.02022 0.00000 0.01420 0.01420 2.92320 R6 2.70254 -0.14318 0.00000 -0.08337 -0.08337 2.61917 R7 2.70164 -0.07130 0.00000 -0.04148 -0.04148 2.66016 R8 4.79015 0.02388 0.00000 0.02449 0.02450 4.81465 R9 4.78976 0.02440 0.00000 0.02494 0.02495 4.81471 R10 4.78663 0.02455 0.00000 0.02508 0.02509 4.81173 R11 2.91055 0.06660 0.00000 0.04684 0.04684 2.95739 R12 3.36263 0.05633 0.00000 0.04008 0.04008 3.40272 R13 2.02170 0.01954 0.00000 0.01199 0.01199 2.03369 R14 4.73047 0.02729 0.00000 0.02787 0.02788 4.75835 R15 4.73311 0.02702 0.00000 0.02760 0.02761 4.76072 R16 2.91069 0.00076 0.00000 0.00054 0.00054 2.91122 R17 2.02189 0.01607 0.00000 0.00987 0.00987 2.03175 R18 2.02111 0.01111 0.00000 0.00682 0.00682 2.02793 R19 4.74609 0.02556 0.00000 0.02614 0.02615 4.77224 R20 4.74085 0.02692 0.00000 0.02731 0.02732 4.76817 R21 2.70266 -0.15198 0.00000 -0.08851 -0.08851 2.61416 R22 2.70268 -0.03885 0.00000 -0.02263 -0.02263 2.68005 R23 4.73122 0.02755 0.00000 0.02792 0.02793 4.75915 R24 4.73568 0.02619 0.00000 0.02676 0.02677 4.76245 R25 4.97564 0.00848 0.00000 0.00849 0.00848 4.98412 R26 4.97378 0.00817 0.00000 0.00815 0.00814 4.98193 R27 4.95325 0.01029 0.00000 0.01044 0.01043 4.96368 R28 4.95753 0.00926 0.00000 0.00944 0.00943 4.96695 R29 1.81358 0.02823 0.00000 0.01369 0.01369 1.82727 R30 4.96736 0.00910 0.00000 0.00921 0.00919 4.97655 R31 4.95912 0.01054 0.00000 0.01065 0.01063 4.96975 R32 1.81540 0.02366 0.00000 0.01150 0.01150 1.82690 R33 4.88699 0.01765 0.00000 0.01875 0.01875 4.90575 R34 4.84529 0.02475 0.00000 0.02565 0.02565 4.87094 R35 4.88540 0.01804 0.00000 0.01913 0.01914 4.90453 R36 4.84919 0.02442 0.00000 0.02535 0.02535 4.87454 R37 4.81773 0.02884 0.00000 0.02950 0.02950 4.84723 R38 4.81284 0.02880 0.00000 0.02941 0.02941 4.84225 R39 4.89088 0.01862 0.00000 0.01970 0.01971 4.91059 R40 4.84920 0.02470 0.00000 0.02540 0.02540 4.87460 R41 4.88246 0.02121 0.00000 0.02185 0.02186 4.90431 R42 4.85020 0.02445 0.00000 0.02528 0.02529 4.87549 R43 4.88733 0.02069 0.00000 0.02134 0.02135 4.90868 R44 4.84554 0.02490 0.00000 0.02577 0.02578 4.87132 R45 4.88441 0.01850 0.00000 0.01960 0.01961 4.90402 R46 4.84435 0.02531 0.00000 0.02603 0.02603 4.87038 R47 4.81383 0.02781 0.00000 0.02878 0.02878 4.84261 R48 4.81504 0.02852 0.00000 0.02922 0.02921 4.84426 R49 4.81504 0.02860 0.00000 0.02929 0.02928 4.84433 R50 4.81717 0.02783 0.00000 0.02877 0.02877 4.84594 R51 5.46863 0.01631 0.00000 0.01908 0.01909 5.48773 R52 4.84646 0.01506 0.00000 0.01557 0.01558 4.86204 R53 5.41054 0.01762 0.00000 0.02042 0.02043 5.43096 R54 4.83963 0.01549 0.00000 0.01602 0.01603 4.85566 R55 4.89977 0.01153 0.00000 0.01151 0.01150 4.91126 R56 4.90126 0.01205 0.00000 0.01201 0.01200 4.91326 R57 4.88571 -0.00134 0.00000 -0.00221 -0.00223 4.88348 R58 4.88407 -0.00147 0.00000 -0.00238 -0.00240 4.88167 R59 4.84676 0.01524 0.00000 0.01575 0.01576 4.86252 R60 5.47857 0.01554 0.00000 0.01837 0.01838 5.49695 R61 4.89963 0.01066 0.00000 0.01066 0.01065 4.91028 R62 4.88758 -0.00095 0.00000 -0.00178 -0.00180 4.88578 A1 1.99423 -0.00076 0.00000 -0.00084 -0.00084 1.99339 A2 1.98495 -0.00083 0.00000 -0.00082 -0.00082 1.98413 A3 1.88127 0.01836 0.00000 0.01911 0.01913 1.90040 A4 2.00675 0.00104 0.00000 0.00071 0.00070 2.00745 A5 1.74986 -0.00884 0.00000 -0.00901 -0.00903 1.74083 A6 1.81554 -0.00895 0.00000 -0.00905 -0.00907 1.80646 A7 2.09506 -0.02695 0.00000 -0.02013 -0.02014 2.07493 A8 2.09375 0.06430 0.00000 0.04803 0.04802 2.14177 A9 2.09437 -0.03735 0.00000 -0.02790 -0.02791 2.06646 A10 2.02849 0.00072 0.00000 0.00108 0.00108 2.02957 A11 2.02380 0.00049 0.00000 0.00092 0.00092 2.02472 A12 2.02458 0.00214 0.00000 0.00207 0.00206 2.02664 A13 1.90983 0.12939 0.00000 0.10958 0.10975 2.01959 A14 1.91009 -0.06284 0.00000 -0.05265 -0.05264 1.85745 A15 1.91195 -0.02949 0.00000 -0.02402 -0.02495 1.88700 A16 1.91324 -0.02969 0.00000 -0.02230 -0.02120 1.89203 A17 1.90955 -0.02670 0.00000 -0.01908 -0.01940 1.89015 A18 1.90914 0.01923 0.00000 0.00838 0.00718 1.91632 A19 2.05923 0.00001 0.00000 -0.00019 -0.00019 2.05904 A20 2.06746 0.00027 0.00000 -0.00001 -0.00001 2.06745 A21 2.08875 -0.00248 0.00000 -0.00224 -0.00226 2.08649 A22 1.90915 0.13456 0.00000 0.10775 0.10783 2.01699 A23 1.91190 -0.01641 0.00000 -0.00570 -0.00670 1.90520 A24 1.91066 -0.05179 0.00000 -0.04511 -0.04391 1.86675 A25 1.91108 -0.03244 0.00000 -0.02046 -0.02218 1.88890 A26 1.91106 -0.05228 0.00000 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D205 -0.90130 0.00129 0.00000 0.00123 0.00123 -0.90007 D206 1.02946 0.00223 0.00000 0.00192 0.00192 1.03138 D207 -0.98690 -0.00224 0.00000 -0.00209 -0.00209 -0.98899 D208 -0.77765 0.00022 0.00000 0.00035 0.00035 -0.77730 D209 -0.86958 0.00096 0.00000 0.00105 0.00105 -0.86853 D210 0.74481 -0.00031 0.00000 -0.00030 -0.00030 0.74451 D211 0.65288 0.00043 0.00000 0.00040 0.00040 0.65328 Item Value Threshold Converged? Maximum Force 0.151980 0.000450 NO RMS Force 0.020891 0.000300 NO Maximum Displacement 1.015045 0.001800 NO RMS Displacement 0.100206 0.001200 NO Predicted change in Energy=-1.221414D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.255130 0.260399 -4.440557 2 6 0 -5.099575 0.053949 -9.352600 3 34 0 -4.694953 -0.111200 -0.186695 4 6 0 -4.578326 -0.172952 -7.913960 5 48 0 -2.153613 -0.178265 -0.018160 6 6 0 -3.170586 0.433498 -7.598266 7 48 0 -5.827540 2.001903 0.675577 8 6 0 -2.001339 -0.134829 -8.424805 9 48 0 -5.903359 -2.302471 0.283950 10 8 0 -1.569113 0.452331 -9.600426 11 1 0 -3.202917 1.497563 -7.748883 12 34 0 -2.519761 0.168829 -4.141986 13 8 0 -6.466119 0.153133 -9.561708 14 34 0 -6.428563 2.512777 -3.391349 15 8 0 -4.242955 0.154937 -10.465081 16 34 0 -6.512897 -2.102110 -3.818905 17 8 0 -1.328802 -1.285097 -7.939080 18 34 0 -0.900292 1.998493 -0.195037 19 1 0 -4.700974 -0.167819 -11.253142 20 34 0 -0.971955 -2.338890 -0.549262 21 1 0 -0.968813 -1.786513 -8.683122 22 48 0 -1.824450 -2.099027 -2.988863 23 16 0 -5.783633 0.583360 -6.810544 24 48 0 -1.769924 2.196391 -2.633036 25 34 0 -8.349872 2.018309 0.798171 26 1 0 -4.536830 -1.233582 -7.736446 27 34 0 -4.547533 4.170595 0.517670 28 34 0 -4.709572 -4.455819 -0.245639 29 1 0 -2.960058 0.216476 -6.568610 30 34 0 -8.420396 -2.265523 0.404258 31 48 0 -4.641265 3.905069 -2.062260 32 48 0 -8.381432 1.785062 -1.789721 33 48 0 -8.443689 -1.592720 -2.101997 34 48 0 -4.774565 -3.759193 -2.747200 35 48 0 -1.982943 4.118181 0.794293 36 48 0 -2.152426 -4.548199 0.066570 37 34 0 -2.401109 4.641981 -3.065039 38 34 0 -2.544780 -4.411729 -3.832652 39 48 0 -1.248985 6.071352 -1.225491 40 34 0 -0.556983 6.208380 1.260588 41 48 0 -1.515491 -6.170850 -2.218350 42 34 0 -0.846462 -6.756611 0.207049 43 48 0 -9.570557 -0.177385 1.383677 44 34 0 -10.262859 0.177762 -2.459195 45 34 0 -12.024581 -0.277787 2.150944 46 48 0 -11.851022 0.065843 -0.405678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.918840 0.000000 3 Se 4.306648 9.176317 0.000000 4 C 3.565163 1.546890 7.728392 0.000000 5 Cd 5.419356 9.791035 2.547805 8.259716 0.000000 6 C 3.787666 2.634908 7.586288 1.564984 7.672450 7 Cd 5.434640 10.241523 2.547836 8.948222 4.328065 8 C 5.159224 3.239677 8.667327 2.627409 8.408135 9 Cd 5.413822 9.952984 2.546256 8.572998 4.320198 10 O 6.344116 3.561501 9.935128 3.505782 9.620764 11 H 4.084994 2.872845 7.874069 2.170166 7.979568 12 Se 2.753139 5.815422 4.522631 4.310718 4.154573 13 O 5.263477 1.386004 9.544515 2.526889 10.477922 14 Se 2.747906 6.583962 4.490040 5.575888 6.074150 15 O 6.109870 1.407697 10.291760 2.593877 10.659011 16 Se 2.747704 6.104740 4.523449 4.922773 6.095096 17 O 5.481266 4.243797 8.532788 3.434662 8.040296 18 Se 6.325348 10.260419 4.341696 8.821842 2.518011 19 H 6.848487 1.954514 11.066593 3.341437 11.520155 20 Se 6.343821 10.013076 4.353708 8.481508 2.519263 21 H 6.368809 4.571509 9.427622 4.027874 8.892231 22 Cd 4.409521 7.473881 4.476984 5.962398 3.552850 23 S 2.449583 2.685193 6.748556 1.800639 7.739095 24 Cd 4.377426 7.799306 4.457057 6.433434 3.552997 25 Se 6.333398 10.837955 4.343179 9.743070 6.624572 26 H 3.689285 2.141581 7.634362 1.076183 8.146493 27 Se 6.354080 10.708583 4.341846 9.484710 4.993050 28 Se 6.335431 10.169899 4.345044 8.784266 4.988200 29 H 3.130159 3.514904 6.621636 2.140190 6.611699 30 Se 6.314382 10.564283 4.343876 9.398569 6.618734 31 Cd 4.395082 8.257737 4.432950 7.132784 5.200036 32 Cd 4.373247 8.424041 4.444731 7.470190 6.766004 33 Cd 4.366900 8.152659 4.462769 7.122899 6.775553 34 Cd 4.388112 7.633937 4.457620 6.292460 5.209615 35 Cd 7.279653 11.366213 5.119082 10.049055 4.375918 36 Cd 7.284475 10.889730 5.120112 9.418951 4.370756 37 Se 5.407008 8.238032 6.011597 7.171882 5.707845 38 Se 5.435469 7.545799 6.034135 6.225722 5.711880 39 Cd 7.755837 10.820632 7.153862 9.737117 6.429130 40 Se 9.484414 13.082504 7.691197 11.877076 6.706241 41 Cd 7.764282 10.123799 7.138345 8.820188 6.415537 42 Se 9.501317 12.484374 7.689435 11.100548 6.710738 43 Cd 7.261973 11.632318 5.122691 10.553125 7.548258 44 Se 5.386090 8.613585 6.020742 7.886151 8.476159 45 Se 9.463772 13.431205 7.695178 12.520383 10.106974 46 Cd 7.734590 11.208460 7.161608 10.455785 9.708218 6 7 8 9 10 6 C 0.000000 7 Cd 8.830389 0.000000 8 C 1.540552 10.100613 0.000000 9 Cd 8.779687 4.322817 9.786054 0.000000 10 O 2.563926 11.230833 1.383352 11.138919 0.000000 11 H 1.075157 8.838243 2.136670 9.287575 2.681424 12 Se 3.526967 6.124579 4.324755 6.094667 5.547853 13 O 3.846329 10.422463 4.616247 10.162858 4.906290 14 Se 5.712789 4.142717 7.207344 6.080318 8.149376 15 O 3.073466 11.403353 3.044919 11.150671 2.825863 16 Se 5.646585 6.124786 6.740821 4.152722 8.024472 17 O 2.542026 10.259402 1.418221 9.464664 2.415880 18 Se 7.900079 5.003575 8.572774 6.615013 9.555066 19 H 4.007716 12.176665 3.910065 11.794362 3.595081 20 Se 7.887242 6.627173 8.242675 5.001431 9.490579 21 H 3.309558 11.204668 1.964917 10.248139 2.492836 22 Cd 5.428846 6.802240 5.782632 5.233564 7.091361 23 S 2.733309 7.619462 4.174612 7.659909 5.055966 24 Cd 5.451895 5.239179 6.247617 6.770071 7.185165 25 Se 9.991835 2.525362 11.401892 4.991892 12.512465 26 H 2.159832 9.104748 2.847773 8.205893 3.888968 27 Se 9.040480 2.523208 10.246347 6.617663 11.183574 28 Se 8.962981 6.618207 9.638684 2.518433 11.021091 29 H 1.073132 7.993025 2.118494 7.871829 3.343989 30 Se 9.944124 5.000743 11.121893 2.520181 12.426605 31 Cd 6.697914 3.539074 7.985734 6.755082 8.842141 32 Cd 7.919522 3.556273 9.402973 5.210459 10.449448 33 Cd 7.881633 5.242182 9.143698 3.556652 10.376342 34 Cd 6.609407 6.783390 7.284367 3.547406 8.659017 35 Cd 9.242426 4.390177 10.152842 7.540217 11.029954 36 Cd 9.198025 7.535329 9.571003 4.377219 10.899375 37 Se 6.233263 5.718623 7.190606 8.467992 7.807475 38 Se 6.168283 8.499136 6.298815 5.716243 7.607774 39 Cd 8.722970 6.413864 9.534822 9.698583 10.090362 40 Se 10.893093 6.768712 11.667446 10.098126 12.333618 41 Cd 8.677572 9.683103 8.671198 6.362331 9.917885 42 Se 10.863801 10.086735 10.940322 6.739250 12.193344 43 Cd 11.045727 4.388721 12.389559 4.378781 13.604049 44 Se 8.762179 5.729428 10.195043 5.716786 11.254056 45 Se 13.188868 6.765871 14.571626 6.712255 15.746256 46 Cd 11.279116 6.418705 12.702870 6.438881 13.798928 11 12 13 14 15 11 H 0.000000 12 Se 3.904093 0.000000 13 O 3.967658 6.704281 0.000000 14 Se 5.515755 4.619120 6.606260 0.000000 15 O 3.203444 6.553710 2.399697 7.770069 0.000000 16 Se 6.273622 4.605071 6.169936 4.635418 7.376893 17 O 3.360309 4.236769 5.576150 7.817498 4.116632 18 Se 7.912876 4.642064 11.050716 6.406456 10.956546 19 H 4.159026 7.445775 2.465704 8.483982 0.966950 20 Se 8.457547 4.646722 10.845285 7.835222 10.735086 21 H 4.080340 5.181769 5.895296 8.734737 4.202928 22 Cd 6.123187 2.637484 8.355814 6.529057 8.174555 23 S 2.894191 4.236260 2.867017 3.978628 3.989095 24 Cd 5.358519 2.636322 8.616011 4.730545 8.463116 25 Se 9.990718 7.862309 10.693666 4.635515 12.132590 26 H 3.039511 4.353788 2.996117 6.041004 3.075678 27 Se 8.791416 6.468259 11.018840 4.644035 11.697824 28 Se 9.695949 6.431497 10.541207 7.836565 11.221131 29 H 1.758752 2.466705 4.610327 5.234359 4.102694 30 Se 10.385404 7.836574 10.439808 6.419204 11.893366 31 Cd 6.340553 4.773418 8.581890 2.626668 9.210295 32 Cd 7.900081 6.519550 8.169174 2.628398 9.749162 33 Cd 8.300775 6.508266 7.912400 4.751660 9.520590 34 Cd 7.424311 4.739085 8.037735 6.518301 8.669989 35 Cd 9.018971 6.344478 11.961072 6.313513 12.148599 36 Cd 9.936603 6.332238 11.550507 8.949856 11.722007 37 Se 5.698128 4.602497 8.881484 4.567315 8.847970 38 Se 7.119672 4.591059 8.308848 7.951559 8.229662 39 Cd 8.203173 6.705265 11.477644 6.646986 11.372679 40 Se 10.505396 8.337654 13.737030 8.353050 13.701163 41 Cd 9.604101 6.700781 10.882389 10.045874 10.745380 42 Se 11.703893 8.347201 13.219445 11.403064 13.160547 43 Cd 11.258594 8.964738 11.381925 6.317434 12.995646 44 Se 8.919947 7.923851 8.053665 4.585088 10.016684 45 Se 13.378348 11.407981 12.971831 8.355817 14.829195 46 Cd 11.435130 10.052016 10.622508 6.656184 12.612779 16 17 18 19 20 16 Se 0.000000 17 O 6.672196 0.000000 18 Se 7.838922 8.422339 0.000000 19 H 7.892555 4.858277 11.892005 0.000000 20 Se 6.438064 7.473101 4.352414 11.540892 0.000000 21 H 7.382214 0.966752 9.294007 4.811881 8.152596 22 Cd 4.761356 5.041112 5.044720 8.961153 2.595368 23 S 4.085766 4.960872 8.343534 4.633908 8.419943 24 Cd 6.509930 6.361561 2.596009 9.406740 5.054468 25 Se 6.455208 11.685353 7.515524 12.779974 8.673777 26 H 4.472841 3.214834 8.974607 3.678307 8.098497 27 Se 7.874983 10.566051 4.304456 12.545811 7.503099 28 Se 4.643291 8.981766 7.494753 11.813218 4.306200 29 H 5.055629 2.606512 6.931137 5.012316 6.834837 30 Se 4.636848 10.993781 8.665619 12.414888 7.509584 31 Cd 6.532611 8.511595 4.595262 10.053073 7.398650 32 Cd 4.766458 9.847847 7.652191 10.340012 8.570068 33 Cd 2.633479 9.208029 8.569490 9.989079 7.667762 34 Cd 2.629881 6.704481 7.394220 9.233333 4.616063 35 Cd 8.971850 10.290536 2.577593 13.072803 6.672406 36 Cd 6.331980 8.684275 6.670492 12.402367 2.579497 37 Se 7.934599 7.748314 4.180597 9.770802 7.556730 38 Se 4.591348 5.302564 7.551657 8.816100 4.189402 39 Cd 10.061811 9.959718 4.215637 12.304359 8.441931 40 Se 11.416585 11.890408 4.467645 14.643156 8.746633 41 Cd 6.640067 7.525436 8.438628 11.305359 4.214879 42 Se 8.365475 9.824945 8.764498 13.769728 4.483750 43 Cd 6.334091 12.492691 9.077460 13.542603 9.074376 44 Se 4.594436 10.582366 9.803017 10.410931 9.813372 45 Se 8.327419 14.738485 11.594606 15.274712 11.562863 46 Cd 6.696695 13.011314 11.121960 12.994047 11.142596 21 22 23 24 25 21 H 0.000000 22 Cd 5.766661 0.000000 23 S 5.683779 6.121730 0.000000 24 Cd 7.287582 4.310476 6.013593 0.000000 25 Se 12.603635 8.595069 8.157033 7.422978 0.000000 26 H 3.732650 5.535842 2.390208 6.742795 9.897159 27 Se 11.530349 7.682389 8.252206 4.641071 4.378219 28 Se 9.607788 4.626410 8.345352 7.654613 7.500377 29 H 3.528198 4.412001 2.857572 4.563466 9.304093 30 Se 11.761633 7.419400 8.192803 8.565198 4.302482 31 Cd 9.471897 6.696432 5.906348 3.389685 5.049326 32 Cd 10.734153 7.714798 5.779386 6.677755 2.598573 33 Cd 9.961051 6.697552 5.829377 7.692757 4.632419 34 Cd 7.321912 3.393779 6.032144 6.671574 7.663681 35 Cd 11.212282 7.279496 9.207266 3.935129 6.704272 36 Cd 9.251214 3.929590 9.317363 7.274867 9.058841 37 Se 8.656782 6.766057 6.476316 2.562407 7.562791 38 Se 5.736069 2.565043 6.656495 6.760675 9.822881 39 Cd 10.837011 8.378289 9.048420 4.155463 8.422883 40 Se 12.765786 9.416863 11.140103 5.720803 8.860003 41 Cd 7.830360 4.155585 9.215457 8.381374 11.084696 42 Se 10.185872 5.732661 11.291477 9.437962 11.560701 43 Cd 13.338655 9.100218 9.058961 9.089481 2.579527 44 Se 11.356713 8.756201 6.257971 8.731267 4.202091 45 Se 15.552596 11.566209 10.954417 11.583006 4.539333 46 Cd 13.797455 10.577885 8.837609 10.541769 4.185621 26 27 28 29 30 26 H 0.000000 27 Se 9.865884 0.000000 28 Se 8.156276 8.661635 0.000000 29 H 2.439820 8.268645 8.054259 0.000000 30 Se 9.078439 7.512359 4.357749 9.197635 0.000000 31 Cd 7.655914 2.595251 8.556239 6.061301 7.644720 32 Cd 7.697838 5.070858 7.403739 7.395237 4.606767 33 Cd 6.865824 7.433605 5.058363 7.300276 2.595096 34 Cd 5.597125 8.578604 2.597559 5.805304 5.045277 35 Cd 10.389284 2.579998 9.057011 8.389898 9.074392 36 Cd 8.806766 9.053032 2.577791 8.208532 6.679228 37 Se 7.804203 4.202992 9.800407 5.672083 9.797011 38 Se 5.413732 9.828153 4.189860 5.392421 7.555161 39 Cd 10.323009 4.187112 11.124617 8.109023 11.117045 40 Se 12.335664 4.541914 11.542871 10.147612 11.591962 41 Cd 7.997155 11.118659 4.127357 7.861900 8.355081 42 Se 10.354795 11.541154 4.519092 9.949914 8.807567 43 Cd 10.470463 6.699677 6.677487 10.348559 2.577295 44 Se 7.913828 7.580857 7.563656 8.379719 4.190904 45 Se 12.439471 8.852228 8.758363 12.587315 4.471259 46 Cd 10.436765 8.428672 8.454073 10.819134 4.226164 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.307848 0.000000 33 Cd 6.684736 3.392758 0.000000 34 Cd 7.695962 6.683189 4.309567 0.000000 35 Cd 3.907939 7.284314 9.096380 9.076803 0.000000 36 Cd 9.065538 9.075050 7.281314 3.926250 8.698532 37 Se 2.562596 6.749272 8.735658 8.735791 3.917100 38 Se 8.757777 8.754444 6.763069 2.564362 9.720270 39 Cd 4.111025 8.340410 10.548461 10.553906 2.903980 40 Se 5.746993 9.491688 11.591561 11.541356 2.572883 41 Cd 10.550781 10.517671 8.304983 4.088684 10.731202 42 Se 11.542171 11.563868 9.471818 5.756917 10.949774 43 Cd 7.269032 3.916079 3.927203 7.272896 8.739059 44 Se 6.756678 2.563470 2.563508 6.760468 9.729805 45 Se 9.474214 5.749498 5.713085 9.416726 11.045340 46 Cd 8.334538 4.112097 4.151897 8.377939 10.735006 36 37 38 39 40 36 Cd 0.000000 37 Se 9.712272 0.000000 38 Se 3.921287 9.087328 0.000000 39 Cd 10.735944 2.598928 10.879860 0.000000 40 Se 10.939612 4.956355 11.944838 2.584228 0.000000 41 Cd 2.873942 10.882027 2.599983 12.285288 12.894460 42 Se 2.569506 11.960409 4.970105 12.913978 13.010947 43 Cd 8.710192 9.716910 9.721177 10.728608 11.047066 44 Se 9.720767 9.061093 9.083972 10.840035 12.017037 45 Se 10.956299 12.000908 11.948201 12.954743 13.204882 46 Cd 10.750589 10.831163 10.881127 12.212347 12.963893 41 42 43 44 45 41 Cd 0.000000 42 Se 2.583269 0.000000 43 Cd 10.666785 10.990018 0.000000 44 Se 10.811074 11.994287 3.920852 0.000000 45 Se 12.816392 13.065383 2.573134 4.956266 0.000000 46 Cd 12.206774 12.962317 2.908861 2.598407 2.585444 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.239795 -0.026083 2.940373 2 6 0 -1.695157 -0.569438 7.607457 3 34 0 0.268067 0.038733 -1.335734 4 6 0 -1.855893 -0.583128 6.069002 5 48 0 -2.117387 0.471843 -2.118890 6 6 0 -3.012866 0.303430 5.499262 7 48 0 1.919795 1.955221 -1.636298 8 6 0 -4.433892 -0.091582 5.944180 9 48 0 1.176218 -2.301259 -1.763663 10 8 0 -5.052412 0.476883 7.043244 11 1 0 -2.844584 1.327196 5.781304 12 34 0 -2.780226 0.429976 1.982252 13 8 0 -0.432671 -0.749510 8.150329 14 34 0 1.522354 2.033015 2.486577 15 8 0 -2.781780 -0.390826 8.484359 16 34 0 0.726045 -2.531686 2.358151 17 8 0 -5.138762 -1.051961 5.174647 18 34 0 -2.994543 2.828414 -1.986416 19 1 0 -2.603792 -0.853809 9.314396 20 34 0 -3.737857 -1.456751 -2.154804 21 1 0 -5.757319 -1.530024 5.743374 22 48 0 -3.519228 -1.569338 0.428887 23 16 0 -0.297604 0.009872 5.389010 24 48 0 -2.766156 2.671602 0.594769 25 34 0 4.354212 1.498162 -1.144197 26 1 0 -2.025355 -1.599749 5.759269 27 34 0 1.020826 4.310434 -1.529502 28 34 0 -0.454192 -4.220298 -1.803073 29 1 0 -2.982322 0.209089 4.430721 30 34 0 3.608414 -2.737375 -1.268142 31 48 0 0.397287 3.837764 0.944990 32 48 0 3.674811 1.068370 1.326892 33 48 0 3.092644 -2.272731 1.232380 34 48 0 -0.925116 -3.739960 0.705876 35 48 0 -1.356305 4.770495 -2.420559 36 48 0 -2.821649 -3.798085 -2.731453 37 34 0 -1.871778 4.911589 1.459911 38 34 0 -3.436289 -4.034120 1.134165 39 48 0 -2.254045 6.669714 -0.415534 40 34 0 -2.245386 7.123958 -2.959511 41 48 0 -4.289120 -5.436862 -0.881998 42 34 0 -4.394261 -5.698940 -3.449786 43 48 0 5.303081 -0.839830 -1.680297 44 34 0 5.024721 -0.914967 2.229939 45 34 0 7.820211 -1.349438 -1.839587 46 48 0 7.049469 -1.173091 0.621993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0098890 0.0096809 0.0071999 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5433.3902739276 Hartrees. Warning! Se atom 3 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 16 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 20 may be hypervalent but has no d functions. Warning! Se atom 25 may be hypervalent but has no d functions. Warning! Se atom 27 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 30 may be hypervalent but has no d functions. Warning! Se atom 37 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20118 LenP2D= 49970. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7537 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. EnCoef did 14 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1384.14367225 A.U. after 26 cycles Convg = 0.8753D-08 -V/T = 2.1928 = 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= 23005 NPrTT= 81356 LenC2= 20118 LenP2D= 49970. 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 0.005916553 -0.005168286 0.033188104 2 6 -0.112966609 0.010602007 -0.037280542 3 34 -0.000894848 0.000854044 -0.006180303 4 6 0.027896704 0.011153935 -0.037159746 5 48 -0.004184858 -0.001442523 0.012876350 6 6 0.015519122 -0.020316486 -0.019991280 7 48 0.003984508 -0.005897194 0.011375645 8 6 0.041385906 0.046868947 -0.101898357 9 48 0.004337439 0.004025090 0.012216223 10 8 -0.035733121 -0.056708156 0.109183213 11 1 0.001878065 0.012010937 -0.003216779 12 34 0.003378509 0.000468210 -0.000476462 13 8 0.121068354 -0.014701031 0.014238990 14 34 -0.002688849 0.003140947 -0.007707753 15 8 -0.003882885 -0.011750541 0.050829883 16 34 -0.003365022 -0.002610687 -0.007344294 17 8 -0.037210932 0.025623120 0.006082161 18 34 0.031111680 0.000939530 0.004064760 19 1 -0.011468331 0.003863774 -0.016808438 20 34 0.030776188 -0.002504095 0.004205741 21 1 0.015218855 -0.004080871 -0.011950668 22 48 0.008666562 0.016320887 -0.002815685 23 16 -0.032086228 0.020173728 -0.005383917 24 48 0.008172087 -0.016444271 -0.005268432 25 34 -0.015191264 0.024178472 0.012805386 26 1 -0.000852619 -0.015424808 -0.000699633 27 34 -0.011527667 0.026288891 0.013161371 28 34 -0.012695655 -0.027972210 0.007716313 29 1 0.004169111 -0.000511018 0.012342512 30 34 -0.016070750 -0.025883007 0.008325741 31 48 -0.018841483 -0.000378350 -0.001007302 32 48 0.009863110 0.015887848 -0.003103901 33 48 0.009483585 -0.015758332 -0.006068793 34 48 -0.018709340 0.001403849 -0.000657375 35 48 -0.001518241 -0.009023925 0.020866420 36 48 -0.000933665 0.006879791 0.023381385 37 34 0.010416264 0.028236821 -0.029436822 38 34 0.009479990 -0.023041216 -0.033616500 39 48 0.007641765 0.010848873 0.000108777 40 34 0.006640769 0.013633404 -0.003755053 41 48 0.007597944 -0.012391034 -0.002447032 42 34 0.006149338 -0.013389184 -0.006229934 43 48 0.011361753 -0.001929155 0.019458087 44 34 -0.033229783 0.003553885 -0.025458062 45 34 -0.015592794 0.001077899 -0.001430751 46 48 -0.012469217 -0.000708510 0.000966750 ------------------------------------------------------------------- Cartesian Forces: Max 0.121068354 RMS 0.025433267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.128021452 RMS 0.012524286 Search for a local minimum. Step number 2 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.30D-02 DEPred=-1.22D-01 R= 6.80D-01 SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D-01 9.9665D-01 Trust test= 6.80D-01 RLast= 3.32D-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)= 0.17612925 RMS(Int)= 0.01244972 Iteration 2 RMS(Cart)= 0.02712543 RMS(Int)= 0.00131753 Iteration 3 RMS(Cart)= 0.00085174 RMS(Int)= 0.00129236 Iteration 4 RMS(Cart)= 0.00000314 RMS(Int)= 0.00129236 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00129236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.20268 0.01456 0.03990 0.00000 0.03985 5.24253 R2 5.19279 0.01163 0.02878 0.00000 0.02874 5.22153 R3 5.19241 0.01288 0.03102 0.00000 0.03099 5.22340 R4 4.62904 0.04280 0.11152 0.00000 0.11152 4.74056 R5 2.92320 -0.00952 0.02840 0.00000 0.02840 2.95160 R6 2.61917 -0.12257 -0.16675 0.00000 -0.16675 2.45242 R7 2.66016 -0.03680 -0.08296 0.00000 -0.08296 2.57720 R8 4.81465 0.02176 0.04900 0.00000 0.04908 4.86374 R9 4.81471 0.02188 0.04990 0.00000 0.04996 4.86468 R10 4.81173 0.02209 0.05019 0.00000 0.05026 4.86198 R11 2.95739 0.00390 0.09368 0.00000 0.09368 3.05107 R12 3.40272 0.04460 0.08017 0.00000 0.08017 3.48288 R13 2.03369 0.01505 0.02398 0.00000 0.02398 2.05768 R14 4.75835 0.02439 0.05575 0.00000 0.05581 4.81416 R15 4.76072 0.02411 0.05521 0.00000 0.05527 4.81598 R16 2.91122 -0.01749 0.00107 0.00000 0.00107 2.91229 R17 2.03175 0.01228 0.01973 0.00000 0.01973 2.05148 R18 2.02793 0.01276 0.01364 0.00000 0.01364 2.04156 R19 4.77224 0.02331 0.05230 0.00000 0.05238 4.82463 R20 4.76817 0.02400 0.05464 0.00000 0.05471 4.82288 R21 2.61416 -0.12802 -0.17701 0.00000 -0.17701 2.43714 R22 2.68005 -0.02992 -0.04525 0.00000 -0.04525 2.63480 R23 4.75915 0.02452 0.05585 0.00000 0.05592 4.81507 R24 4.76245 0.02382 0.05355 0.00000 0.05364 4.81609 R25 4.98412 0.00792 0.01697 0.00000 0.01694 5.00106 R26 4.98193 0.00761 0.01629 0.00000 0.01626 4.99818 R27 4.96368 0.00875 0.02086 0.00000 0.02078 4.98447 R28 4.96695 0.00821 0.01885 0.00000 0.01878 4.98573 R29 1.82727 0.01784 0.02738 0.00000 0.02738 1.85465 R30 4.97655 0.00791 0.01839 0.00000 0.01832 4.99487 R31 4.96975 0.00883 0.02127 0.00000 0.02119 4.99094 R32 1.82690 0.01698 0.02299 0.00000 0.02299 1.84989 R33 4.90575 0.01624 0.03751 0.00000 0.03754 4.94329 R34 4.87094 0.02256 0.05131 0.00000 0.05131 4.92225 R35 4.90453 0.01662 0.03827 0.00000 0.03831 4.94285 R36 4.87454 0.02228 0.05070 0.00000 0.05070 4.92524 R37 4.84723 0.02565 0.05901 0.00000 0.05901 4.90624 R38 4.84225 0.02565 0.05882 0.00000 0.05883 4.90108 R39 4.91059 0.01700 0.03942 0.00000 0.03945 4.95004 R40 4.87460 0.02224 0.05081 0.00000 0.05082 4.92542 R41 4.90431 0.01829 0.04371 0.00000 0.04373 4.94805 R42 4.87549 0.02225 0.05057 0.00000 0.05058 4.92607 R43 4.90868 0.01785 0.04269 0.00000 0.04272 4.95139 R44 4.87132 0.02261 0.05155 0.00000 0.05156 4.92288 R45 4.90402 0.01689 0.03921 0.00000 0.03925 4.94327 R46 4.87038 0.02267 0.05206 0.00000 0.05207 4.92245 R47 4.84261 0.02514 0.05756 0.00000 0.05755 4.90015 R48 4.84426 0.02541 0.05843 0.00000 0.05840 4.90265 R49 4.84433 0.02558 0.05857 0.00000 0.05854 4.90287 R50 4.84594 0.02517 0.05754 0.00000 0.05753 4.90347 R51 5.48773 0.01547 0.03818 0.00000 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D134 1.35511 0.00072 0.00025 0.00000 0.00031 1.35542 D135 -3.11033 -0.00243 -0.00467 0.00000 -0.00464 -3.11496 D136 -1.50989 0.00058 -0.00013 0.00000 -0.00007 -1.50996 D137 0.30786 -0.00257 -0.00505 0.00000 -0.00502 0.30285 D138 -0.41712 -0.00037 -0.00035 0.00000 -0.00034 -0.41746 D139 2.45070 -0.00160 -0.00270 0.00000 -0.00269 2.44801 D140 -2.48646 0.00276 0.00498 0.00000 0.00498 -2.48148 D141 0.38137 0.00154 0.00264 0.00000 0.00262 0.38399 D142 -0.62121 0.00049 0.00084 0.00000 0.00079 -0.62042 D143 2.85689 0.00517 0.01128 0.00000 0.01111 2.86800 D144 -2.46713 0.00130 0.00201 0.00000 0.00196 -2.46517 D145 0.98642 -0.00075 -0.00070 0.00000 -0.00065 0.98577 D146 -1.81866 0.00393 0.00974 0.00000 0.00967 -1.80900 D147 -0.85950 0.00006 0.00047 0.00000 0.00052 -0.85898 D148 0.41525 0.00053 0.00079 0.00000 0.00077 0.41602 D149 -2.45441 0.00198 0.00429 0.00000 0.00429 -2.45013 D150 2.48570 -0.00273 -0.00505 0.00000 -0.00504 2.48066 D151 -0.38397 -0.00128 -0.00155 0.00000 -0.00152 -0.38549 D152 0.61584 -0.00070 -0.00135 0.00000 -0.00130 0.61455 D153 2.45901 -0.00123 -0.00166 0.00000 -0.00162 2.45740 D154 -2.86271 -0.00525 -0.01129 0.00000 -0.01113 -2.87384 D155 -0.98185 0.00015 -0.00139 0.00000 -0.00142 -0.98328 D156 0.86132 -0.00038 -0.00169 0.00000 -0.00174 0.85957 D157 1.82278 -0.00440 -0.01133 0.00000 -0.01126 1.81152 D158 -0.42159 -0.00042 -0.00063 0.00000 -0.00061 -0.42220 D159 2.45206 -0.00174 -0.00379 0.00000 -0.00378 2.44827 D160 -2.48777 0.00271 0.00499 0.00000 0.00498 -2.48279 D161 0.38588 0.00140 0.00184 0.00000 0.00180 0.38769 D162 -0.63124 0.00084 0.00163 0.00000 0.00158 -0.62967 D163 -2.47945 0.00138 0.00200 0.00000 0.00197 -2.47748 D164 2.84293 0.00565 0.01226 0.00000 0.01209 2.85502 D165 0.97770 -0.00019 0.00128 0.00000 0.00131 0.97901 D166 -0.87051 0.00035 0.00165 0.00000 0.00170 -0.86880 D167 -1.83131 0.00462 0.01191 0.00000 0.01182 -1.81949 D168 0.42255 0.00026 0.00014 0.00000 0.00013 0.42268 D169 -2.43942 0.00147 0.00248 0.00000 0.00247 -2.43695 D170 2.49001 -0.00292 -0.00534 0.00000 -0.00532 2.48469 D171 -0.37196 -0.00171 -0.00300 0.00000 -0.00298 -0.37493 D172 0.62202 -0.00055 -0.00099 0.00000 -0.00094 0.62109 D173 -2.84471 -0.00557 -0.01193 0.00000 -0.01178 -2.85649 D174 2.45264 -0.00132 -0.00191 0.00000 -0.00187 2.45077 D175 -0.99415 0.00092 0.00101 0.00000 0.00095 -0.99319 D176 1.82230 -0.00409 -0.00993 0.00000 -0.00989 1.81242 D177 0.83647 0.00015 0.00009 0.00000 0.00002 0.83649 D178 -1.34667 -0.00152 -0.00284 0.00000 -0.00287 -1.34954 D179 3.08717 0.00252 0.00505 0.00000 0.00501 3.09218 D180 1.53044 -0.00195 -0.00456 0.00000 -0.00460 1.52584 D181 -0.31890 0.00209 0.00332 0.00000 0.00328 -0.31562 D182 1.34808 0.00131 0.00231 0.00000 0.00235 1.35043 D183 -3.08829 -0.00209 -0.00347 0.00000 -0.00346 -3.09175 D184 -1.52282 0.00123 0.00184 0.00000 0.00188 -1.52094 D185 0.32400 -0.00217 -0.00395 0.00000 -0.00393 0.32007 D186 -1.35369 -0.00114 -0.00191 0.00000 -0.00195 -1.35564 D187 3.11081 0.00219 0.00352 0.00000 0.00352 3.11433 D188 1.51065 -0.00098 -0.00130 0.00000 -0.00135 1.50929 D189 -0.30804 0.00236 0.00413 0.00000 0.00412 -0.30392 D190 1.35157 0.00152 0.00294 0.00000 0.00297 1.35454 D191 -3.08321 -0.00236 -0.00469 0.00000 -0.00466 -3.08787 D192 -1.52563 0.00178 0.00423 0.00000 0.00427 -1.52136 D193 0.32278 -0.00210 -0.00339 0.00000 -0.00336 0.31942 D194 0.99010 0.00221 0.00449 0.00000 0.00447 0.99457 D195 -1.03100 -0.00178 -0.00273 0.00000 -0.00273 -1.03373 D196 -0.97424 -0.00217 -0.00443 0.00000 -0.00441 -0.97866 D197 1.04611 0.00167 0.00250 0.00000 0.00250 1.04861 D198 -0.74813 0.00086 0.00200 0.00000 0.00196 -0.74617 D199 -0.65692 -0.00005 -0.00011 0.00000 -0.00015 -0.65707 D200 0.77323 -0.00045 -0.00079 0.00000 -0.00076 0.77247 D201 0.86445 -0.00136 -0.00289 0.00000 -0.00287 0.86157 D202 0.72449 -0.00064 -0.00148 0.00000 -0.00145 0.72303 D203 0.61685 0.00001 -0.00001 0.00000 0.00002 0.61687 D204 -0.79244 0.00054 0.00099 0.00000 0.00097 -0.79147 D205 -0.90007 0.00119 0.00246 0.00000 0.00244 -0.89763 D206 1.03138 0.00216 0.00384 0.00000 0.00383 1.03521 D207 -0.98899 -0.00217 -0.00418 0.00000 -0.00417 -0.99316 D208 -0.77730 0.00034 0.00070 0.00000 0.00068 -0.77662 D209 -0.86853 0.00110 0.00210 0.00000 0.00210 -0.86643 D210 0.74451 -0.00046 -0.00060 0.00000 -0.00060 0.74391 D211 0.65328 0.00030 0.00080 0.00000 0.00082 0.65410 Item Value Threshold Converged? Maximum Force 0.128021 0.000450 NO RMS Force 0.012524 0.000300 NO Maximum Displacement 2.001993 0.001800 NO RMS Displacement 0.188667 0.001200 NO Predicted change in Energy=-4.858477D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.121625 0.222815 -4.418653 2 6 0 -5.455108 0.025231 -9.410887 3 34 0 -4.692893 -0.120828 -0.094128 4 6 0 -4.568517 -0.179950 -8.141458 5 48 0 -2.132121 -0.200210 0.151802 6 6 0 -3.088796 0.396746 -7.850511 7 48 0 -5.854141 2.031243 0.710228 8 6 0 -1.771458 0.023670 -8.557960 9 48 0 -5.941862 -2.326237 0.348370 10 8 0 -1.171670 0.682651 -9.490308 11 1 0 -3.136445 1.480416 -7.894225 12 34 0 -2.378447 0.117951 -4.018259 13 8 0 -6.739248 0.047902 -9.224690 14 34 0 -6.321621 2.503864 -3.422843 15 8 0 -5.053910 0.159905 -10.707361 16 34 0 -6.418676 -2.142513 -3.816034 17 8 0 -1.129635 -1.108381 -8.057437 18 34 0 -0.847073 1.992482 -0.023511 19 1 0 -5.760383 -0.176525 -11.299755 20 34 0 -0.931571 -2.391924 -0.348165 21 1 0 -0.580712 -1.511770 -8.760461 22 48 0 -1.719676 -2.153555 -2.830836 23 16 0 -5.667905 0.535917 -6.846947 24 48 0 -1.652515 2.163200 -2.506437 25 34 0 -8.406858 2.068052 0.732777 26 1 0 -4.497806 -1.259721 -8.020035 27 34 0 -4.551113 4.220036 0.552673 28 34 0 -4.737047 -4.514854 -0.152449 29 1 0 -2.906457 0.066683 -6.838106 30 34 0 -8.489860 -2.276398 0.368261 31 48 0 -4.568019 3.915085 -2.047848 32 48 0 -8.340036 1.807900 -1.872862 33 48 0 -8.412093 -1.616769 -2.161877 34 48 0 -4.722613 -3.816836 -2.677884 35 48 0 -1.969249 4.151712 0.905540 36 48 0 -2.163015 -4.613402 0.236228 37 34 0 -2.268782 4.631834 -3.008932 38 34 0 -2.439106 -4.487436 -3.711762 39 48 0 -1.162760 6.080380 -1.139164 40 34 0 -0.542821 6.264394 1.360352 41 48 0 -1.464622 -6.250323 -2.047886 42 34 0 -0.869102 -6.847636 0.391048 43 48 0 -9.668124 -0.143832 1.289729 44 34 0 -10.223247 0.184923 -2.614637 45 34 0 -12.173367 -0.216614 1.942206 46 48 0 -11.886895 0.098722 -0.605906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.007260 0.000000 3 Se 4.359291 9.349027 0.000000 4 C 3.785158 1.561920 8.048508 0.000000 5 Cd 5.477695 10.126110 2.573778 8.643761 0.000000 6 C 3.992530 2.858711 7.937410 1.614559 8.081374 7 Cd 5.487478 10.325710 2.574276 9.213824 4.375460 8 C 5.328897 3.781107 8.955004 2.835220 8.720101 9 Cd 5.467628 10.050345 2.572850 8.863960 4.367236 10 O 6.444787 4.334323 10.066418 3.755269 9.729964 11 H 4.195486 3.129541 8.113447 2.206529 8.280805 12 Se 2.774227 6.209258 4.562070 4.678239 4.189429 13 O 5.073981 1.297766 9.358589 2.436674 10.450157 14 Se 2.763116 6.538435 4.541156 5.704521 6.135308 15 O 6.289387 1.363796 10.623081 2.633433 11.251131 16 Se 2.764104 6.077003 4.573633 5.097454 6.155552 17 O 5.563166 4.671898 8.779884 3.562998 8.319938 18 Se 6.381284 10.640813 4.388781 9.190738 2.547544 19 H 6.922214 1.923985 11.256496 3.375707 12.012619 20 Se 6.400178 10.413355 4.401131 8.880068 2.548509 21 H 6.517666 5.152200 9.692785 4.249646 9.140870 22 Cd 4.443147 7.873858 4.523446 6.341429 3.589122 23 S 2.508599 2.622951 6.854380 1.843062 7.875668 24 Cd 4.410940 8.167133 4.503323 6.763644 3.589146 25 Se 6.382390 10.760106 4.389591 9.926653 6.697378 26 H 3.944239 2.121792 8.009690 1.088875 8.573095 27 Se 6.404478 10.848324 4.391076 9.744131 5.054779 28 Se 6.387010 10.336666 4.394635 9.090877 5.049194 29 H 3.284068 3.621677 6.979094 2.126499 7.037730 30 Se 6.364403 10.494711 4.390586 9.601424 6.691656 31 Cd 4.422675 8.374500 4.485666 7.341757 5.263811 32 Cd 4.399059 8.265745 4.492832 7.580976 6.831543 33 Cd 4.393665 7.999255 4.510640 7.252098 6.840891 34 Cd 4.416816 7.786614 4.509674 6.565160 5.272358 35 Cd 7.329443 11.645074 5.164511 10.361837 4.419714 36 Cd 7.335549 11.199180 5.166492 9.778934 4.414108 37 Se 5.437415 8.506380 6.079489 7.401680 5.775601 38 Se 5.466449 7.870227 6.101975 6.535368 5.779419 39 Cd 7.793505 11.113527 7.211720 9.991148 6.484756 40 Se 9.532210 13.381978 7.753042 12.166355 6.765912 41 Cd 7.803571 10.465197 7.197890 9.144135 6.472099 42 Se 9.550312 12.819739 7.752853 11.443224 6.770579 43 Cd 7.306895 11.501360 5.164157 10.721688 7.621640 44 Se 5.411327 8.303593 6.085332 7.915482 8.559663 45 Se 9.506877 13.194174 7.753279 12.629940 10.199629 46 Cd 7.766680 10.904173 7.215524 10.508133 9.788723 6 7 8 9 10 6 C 0.000000 7 Cd 9.143575 0.000000 8 C 1.541120 10.324629 0.000000 9 Cd 9.098146 4.373359 10.111233 0.000000 10 O 2.538907 11.304653 1.289680 11.340534 0.000000 11 H 1.085598 9.040237 2.103769 9.502702 2.654101 12 Se 3.907490 6.172498 4.581070 6.143242 5.631919 13 O 3.916102 10.169545 5.012390 9.895243 5.609936 14 Se 5.873274 4.186190 7.295531 6.139718 8.164125 15 O 3.475537 11.597569 3.925937 11.366554 4.101984 16 Se 5.814890 6.182717 6.983900 4.195636 8.228609 17 O 2.479222 10.442708 1.394274 9.762084 2.294053 18 Se 8.296604 5.060692 8.807243 6.689283 9.562493 19 H 4.400375 12.211582 4.844486 11.846223 5.006853 20 Se 8.289480 6.701962 8.598908 5.058901 9.648286 21 H 3.280385 11.404208 1.953575 10.600759 2.386920 22 Cd 5.794451 6.866256 6.127230 5.288101 7.258991 23 S 2.770977 7.705945 4.286288 7.748520 5.217760 24 Cd 5.808820 5.293205 6.419709 6.833993 7.155256 25 Se 10.234642 2.553082 11.598527 5.053094 12.600744 26 H 2.181268 9.428022 3.060953 8.558794 4.122826 27 Se 9.347161 2.552160 10.408631 6.695492 11.171177 28 Se 9.279046 6.696529 10.002276 2.548027 11.265947 29 H 1.080348 8.338207 2.061060 8.159975 3.228479 30 Se 10.191438 5.061594 11.406343 2.548564 12.629460 31 Cd 6.945338 3.579099 8.083652 6.825203 8.796251 32 Cd 8.080790 3.591923 9.540452 5.270313 10.520320 33 Cd 8.046881 5.300953 9.364772 3.592593 10.555423 34 Cd 6.868748 6.852715 7.618011 3.587014 8.903016 35 Cd 9.592788 4.430228 10.326552 7.619443 10.988365 36 Cd 9.557928 7.615799 9.949547 4.418527 11.119192 37 Se 6.484542 5.783600 7.230091 8.554399 7.668633 38 Se 6.434794 8.585432 6.654432 5.781414 7.856703 39 Cd 9.003082 6.467211 9.596498 9.783853 9.943699 40 Se 11.213888 6.822928 11.782576 10.196700 12.218352 41 Cd 8.971729 9.770334 9.046447 6.417645 10.175539 42 Se 11.195151 10.187590 11.318739 6.795422 12.427307 43 Cd 11.274918 4.428684 12.623881 4.419737 13.750709 44 Se 8.852098 5.792471 10.333530 5.780623 11.377769 45 Se 13.371722 6.819329 14.782116 6.769231 15.891772 46 Cd 11.400863 6.470005 12.867124 6.491109 13.931605 11 12 13 14 15 11 H 0.000000 12 Se 4.177797 0.000000 13 O 4.099075 6.791790 0.000000 14 Se 5.584447 4.647120 6.314078 0.000000 15 O 3.651596 7.204439 2.247492 7.756638 0.000000 16 Se 6.366341 4.634010 5.844164 4.663994 7.392842 17 O 3.279604 4.402088 5.845274 7.841205 4.902100 18 Se 8.212891 4.670866 11.097784 6.464336 11.627574 19 H 4.607401 8.033952 2.305307 8.339377 0.981438 20 Se 8.763532 4.675736 10.884601 7.904114 11.437589 21 H 4.029307 5.326943 6.369901 8.807583 5.156978 22 Cd 6.391470 2.646449 8.421632 6.574186 8.860523 23 S 2.897785 4.358521 2.653223 4.003080 3.926980 24 Cd 5.629964 2.644925 8.688167 4.770367 9.101529 25 Se 10.126586 7.919406 10.296265 4.669832 12.073113 26 H 3.062268 4.733273 2.860967 6.214905 3.089710 27 Se 8.992046 6.514676 10.853177 4.678106 11.980227 28 Se 9.921707 6.478453 10.350512 7.903717 11.548157 29 H 1.779585 2.869313 4.515132 5.409918 4.426215 30 Se 10.537617 7.894545 10.024556 6.474923 11.849503 31 Cd 6.492853 4.805723 8.436611 2.637665 9.451171 32 Cd 7.965012 6.557378 7.727191 2.638334 9.568849 33 Cd 8.383605 6.546778 7.446669 4.789544 9.351966 34 Cd 7.601778 4.772239 7.865347 6.562243 8.966422 35 Cd 9.270061 6.378281 11.925422 6.355584 12.661324 36 Cd 10.207176 6.366535 11.496896 9.018773 12.284293 37 Se 5.877955 4.626652 8.923740 4.596203 9.328499 38 Se 7.320829 4.615973 8.333840 8.002229 8.796214 39 Cd 8.407493 6.731838 11.526653 6.679858 11.905606 40 Se 10.735946 8.371246 13.750767 8.391369 14.256382 41 Cd 9.835599 6.728474 10.908521 10.105283 11.356079 42 Se 11.964241 8.380902 13.208690 11.477207 13.776536 43 Cd 11.386221 9.021234 10.916414 6.357493 12.857426 44 Se 8.931691 7.969663 7.473274 4.610138 9.602856 45 Se 13.464815 11.470813 12.421723 8.392121 14.520330 46 Cd 11.471663 10.102233 10.039138 6.685217 12.195607 16 17 18 19 20 16 Se 0.000000 17 O 6.858053 0.000000 18 Se 7.907223 8.616216 0.000000 19 H 7.765600 5.729294 12.489952 0.000000 20 Se 6.495893 7.817901 4.397222 12.172211 0.000000 21 H 7.676394 0.978918 9.417273 5.921139 8.465488 22 Cd 4.801181 5.362639 5.082533 9.589502 2.615641 23 S 4.113889 4.976435 8.480642 4.510391 8.557995 24 Cd 6.555189 6.464538 2.615876 9.983553 5.091861 25 Se 6.509487 11.845488 7.597897 12.522931 8.771530 26 H 4.705602 3.371778 9.372785 3.677496 8.535661 27 Se 7.940745 10.687962 4.360492 12.699297 7.591482 28 Se 4.677363 9.333076 7.582476 12.005446 4.361970 29 H 5.133143 2.454515 7.374854 5.301920 7.215556 30 Se 4.670766 11.248537 8.762934 12.165612 7.593046 31 Cd 6.576162 8.554114 4.651857 10.186304 7.476030 32 Cd 4.803468 9.936979 7.720017 9.972906 8.651507 33 Cd 2.643171 9.383512 8.650366 9.623237 7.736189 34 Cd 2.641093 7.013188 7.470856 9.416235 4.672254 35 Cd 9.039244 10.426337 2.604743 13.493538 6.742976 36 Cd 6.374697 9.062998 6.740688 12.872677 2.606326 37 Se 7.985288 7.728851 4.230860 10.200458 7.628957 38 Se 4.620229 5.658412 7.624114 9.337691 4.240002 39 Cd 10.119598 9.977068 4.249147 12.787674 8.512289 40 Se 11.488983 11.974846 4.500764 15.132307 8.831874 41 Cd 6.674062 7.916217 8.510189 11.871885 4.249758 42 Se 8.404493 10.216841 8.849861 14.321426 4.517047 43 Cd 6.373575 12.696680 9.170571 13.182057 9.168640 44 Se 4.618991 10.676633 9.894132 9.771339 9.905164 45 Se 8.365578 14.924884 11.705942 14.713175 11.677147 46 Cd 6.725287 13.141578 11.216202 12.327543 11.237832 21 22 23 24 25 21 H 0.000000 22 Cd 6.072033 0.000000 23 S 5.808106 6.241067 0.000000 24 Cd 7.332597 4.329448 6.132816 0.000000 25 Se 12.813480 8.674083 8.203751 7.491510 0.000000 26 H 3.994420 5.953548 2.443273 7.086031 10.147241 27 Se 11.634094 7.751634 8.341123 4.689414 4.419304 28 Se 10.019556 4.674828 8.437599 7.723471 7.588530 29 H 3.405297 4.732454 2.801045 4.973038 9.569649 30 Se 12.102597 7.488972 8.242073 8.644259 4.360506 31 Cd 9.508341 6.749409 5.971590 3.432138 5.087248 32 Cd 10.893408 7.774317 5.787896 6.726856 2.619447 33 Cd 10.241234 6.747154 5.840763 7.752341 4.685826 34 Cd 7.711447 3.436208 6.100912 6.724264 7.735515 35 Cd 11.288695 7.333429 9.319608 3.961829 6.768626 36 Cd 9.646980 3.956548 9.432450 7.328380 9.158274 37 Se 8.583329 6.809901 6.562083 2.593538 7.632126 38 Se 6.147974 2.596269 6.744524 6.804594 9.916775 39 Cd 10.773286 8.424345 9.144189 4.177750 8.489988 40 Se 12.763269 9.476968 11.244630 5.744848 8.935671 41 Cd 8.264010 4.178705 9.314056 8.428105 11.185799 42 Se 10.597394 5.756597 11.398857 9.497596 11.680071 43 Cd 13.618320 9.175830 9.092267 9.164239 2.606419 44 Se 11.559775 8.821901 6.227904 8.796746 4.248603 45 Se 15.830799 11.653898 10.960682 11.668003 4.568261 46 Cd 14.032827 10.648728 8.821427 10.612099 4.216751 26 27 28 29 30 26 H 0.000000 27 Se 10.174572 0.000000 28 Se 8.517748 8.765276 0.000000 29 H 2.385100 8.635905 8.309004 0.000000 30 Se 9.345247 7.599434 4.400617 9.412553 0.000000 31 Cd 7.902568 2.618394 8.642047 6.365341 7.717051 32 Cd 7.871516 5.104661 7.477872 7.563681 4.661177 33 Cd 7.054583 7.506280 5.093393 7.417086 2.615866 34 Cd 5.926884 8.663557 2.620164 5.973909 5.083710 35 Cd 10.739791 2.606762 9.159117 8.805105 9.172112 36 Cd 9.212182 9.156024 2.605076 8.514817 6.745961 37 Se 8.049232 4.250135 9.895137 5.992479 9.890952 38 Se 5.763472 9.923006 4.236743 5.543686 7.625412 39 Cd 10.599340 4.219494 11.225334 8.466579 11.215813 40 Se 12.658827 4.571449 11.665003 10.545763 11.708322 41 Cd 8.353016 11.221308 4.160926 8.057895 8.425190 42 Se 10.730266 11.665192 4.549535 10.208786 8.886659 43 Cd 10.707432 6.765382 6.745460 10.574789 2.604850 44 Se 8.005373 7.647686 7.632081 8.449088 4.237973 45 Se 12.619373 8.928238 8.840888 12.769095 4.504247 46 Cd 10.555251 8.493600 8.521211 10.931131 4.257939 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.324230 0.000000 33 Cd 6.737308 3.437598 0.000000 34 Cd 7.759088 6.735835 4.326525 0.000000 35 Cd 3.941078 7.334842 9.175765 9.160770 0.000000 36 Cd 9.150745 9.156253 7.333600 3.959558 8.792767 37 Se 2.593049 6.791567 8.803569 8.804028 3.955165 38 Se 8.826282 8.822346 6.805839 2.594805 9.806892 39 Cd 4.136423 8.384849 10.622847 10.629915 2.924209 40 Se 5.773846 9.545186 11.680936 11.636547 2.589397 41 Cd 10.628575 10.594192 8.351657 4.115004 10.824958 42 Se 11.639002 11.655834 9.527650 5.783912 11.066196 43 Cd 7.322930 3.946525 3.957366 7.327414 8.824510 44 Se 6.798306 2.594373 2.594488 6.802578 9.810992 45 Se 9.530624 5.774758 5.740307 9.477372 11.148138 46 Cd 8.379127 4.136022 4.175908 8.423280 10.819931 36 37 38 39 40 36 Cd 0.000000 37 Se 9.798809 0.000000 38 Se 3.959636 9.147900 0.000000 39 Cd 10.828167 2.611054 10.951076 0.000000 40 Se 11.055096 4.973413 12.038443 2.581815 0.000000 41 Cd 2.895590 10.954070 2.612637 12.367827 13.003229 42 Se 2.586500 12.053930 4.986834 13.021574 13.151857 43 Cd 8.798499 9.799783 9.805127 10.815801 11.150852 44 Se 9.804014 9.121623 9.144806 10.909897 12.102527 45 Se 11.065680 12.088095 12.040064 13.052986 13.327101 46 Cd 10.838226 10.900998 10.951708 12.291121 13.060233 41 42 43 44 45 41 Cd 0.000000 42 Se 2.580664 0.000000 43 Cd 10.757618 11.098261 0.000000 44 Se 10.883341 12.082677 3.957312 0.000000 45 Se 12.922992 13.197082 2.589840 4.972829 0.000000 46 Cd 12.288754 13.062832 2.928346 2.609628 2.583482 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.194510 -0.035624 2.942710 2 6 0 -0.908947 -0.697609 7.854330 3 34 0 0.228725 0.048556 -1.395170 4 6 0 -1.536390 -0.672863 6.424190 5 48 0 -2.220007 0.337703 -2.133030 6 6 0 -2.848911 0.121379 5.920931 7 48 0 1.770838 2.083764 -1.721839 8 6 0 -4.316813 -0.128315 6.318384 9 48 0 1.277319 -2.260312 -1.830072 10 8 0 -5.013225 0.524660 7.185510 11 1 0 -2.685848 1.181014 6.091540 12 34 0 -2.792104 0.266116 2.016536 13 8 0 0.379998 -0.833371 7.920543 14 34 0 1.439179 2.137838 2.450842 15 8 0 -1.547162 -0.619873 9.057068 16 34 0 0.914868 -2.495343 2.343267 17 8 0 -4.970193 -1.116664 5.583359 18 34 0 -3.250788 2.661475 -1.967037 19 1 0 -1.019868 -1.097699 9.732984 20 34 0 -3.742992 -1.705602 -2.115128 21 1 0 -5.693658 -1.499953 6.119986 22 48 0 -3.454301 -1.786753 0.483266 23 16 0 -0.121192 -0.005662 5.450058 24 48 0 -2.953138 2.511171 0.627499 25 34 0 4.261431 1.776364 -1.252071 26 1 0 -1.705610 -1.718961 6.173804 27 34 0 0.725737 4.407622 -1.577031 28 34 0 -0.249626 -4.300053 -1.811814 29 1 0 -2.858457 -0.094229 4.862359 30 34 0 3.764294 -2.554435 -1.357183 31 48 0 0.177706 3.884580 0.929377 32 48 0 3.636152 1.308451 1.248246 33 48 0 3.250369 -2.106495 1.168284 34 48 0 -0.696572 -3.822395 0.725377 35 48 0 -1.720462 4.719576 -2.422017 36 48 0 -2.684429 -4.015972 -2.693550 37 34 0 -2.170050 4.822264 1.506171 38 34 0 -3.204686 -4.262558 1.224006 39 48 0 -2.696953 6.559971 -0.370089 40 34 0 -2.769759 7.036744 -2.906455 41 48 0 -4.017911 -5.730325 -0.778541 42 34 0 -4.169885 -6.033288 -3.336850 43 48 0 5.344516 -0.530891 -1.796975 44 34 0 5.127918 -0.611383 2.153585 45 34 0 7.904417 -0.886828 -1.962749 46 48 0 7.144019 -0.752028 0.502611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0096805 0.0095054 0.0070881 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5367.4849986520 Hartrees. Warning! Se atom 3 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 16 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 20 may be hypervalent but has no d functions. Warning! Se atom 25 may be hypervalent but has no d functions. Warning! Se atom 27 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 30 may be hypervalent but has no d functions. Warning! Se atom 37 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20006 LenP2D= 49250. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1384.20427145 A.U. after 27 cycles Convg = 0.5635D-08 -V/T = 2.1926 = 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= 23005 NPrTT= 81356 LenC2= 20006 LenP2D= 49250. 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 0.005812052 -0.005983708 0.028482023 2 6 -0.062423635 0.008691873 0.006132297 3 34 -0.000443367 0.000596771 -0.003917211 4 6 0.027837299 0.000898381 -0.027362800 5 48 -0.003749007 -0.000912135 0.010628520 6 6 -0.001123541 0.000606906 -0.012729136 7 48 0.003294939 -0.004841597 0.009591465 8 6 0.024253005 0.021451176 -0.054481781 9 48 0.003249470 0.003317549 0.010109552 10 8 -0.037517387 -0.024436076 0.040327265 11 1 -0.001403896 0.005843351 0.001574767 12 34 -0.000121236 0.000945151 -0.007571543 13 8 0.047054949 -0.010379063 -0.002122290 14 34 -0.001226131 0.001417448 -0.008449431 15 8 0.032350472 -0.013913387 0.009159901 16 34 -0.002073056 -0.001398769 -0.006906184 17 8 -0.024712387 -0.004820013 0.002812892 18 34 0.024948261 -0.000477000 0.003229742 19 1 -0.004475774 0.008570607 -0.004098334 20 34 0.024776521 -0.001032834 0.003356855 21 1 0.011173846 0.002551990 0.001340747 22 48 0.007185236 0.011593927 -0.000842153 23 16 -0.014027912 0.016354411 0.000206352 24 48 0.007023590 -0.011959496 -0.002438023 25 34 -0.011923081 0.020395859 0.008977190 26 1 -0.002267995 -0.006816970 0.000459149 27 34 -0.010713517 0.020916416 0.009032039 28 34 -0.011141614 -0.022034753 0.005196615 29 1 0.000791564 0.002324367 0.012886830 30 34 -0.012761646 -0.021012143 0.005940841 31 48 -0.014014734 0.000447349 0.000295991 32 48 0.006912390 0.012027012 -0.000966526 33 48 0.007164667 -0.012799152 -0.003238854 34 48 -0.014701957 0.000726460 0.000377289 35 48 -0.002214342 -0.008476386 0.018552892 36 48 -0.002150061 0.007045806 0.020778252 37 34 0.008510230 0.021647412 -0.025276352 38 34 0.007978305 -0.017984451 -0.028030531 39 48 0.006890205 0.009478173 0.000446000 40 34 0.004918587 0.010913342 -0.004751192 41 48 0.006630256 -0.010662077 -0.002234752 42 34 0.004621327 -0.010583190 -0.006252228 43 48 0.010628220 -0.002156241 0.017398612 44 34 -0.025325098 0.003196575 -0.022950312 45 34 -0.012544938 0.001395857 -0.003227688 46 48 -0.010949079 -0.000674728 0.000553241 ------------------------------------------------------------------- Cartesian Forces: Max 0.062423635 RMS 0.014959554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.059086407 RMS 0.008727070 Search for a local minimum. Step number 3 out of a maximum of 276 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. Eigenvalues --- 0.00230 0.00234 0.00236 0.00246 0.00477 Eigenvalues --- 0.00505 0.00647 0.00869 0.00876 0.01020 Eigenvalues --- 0.01116 0.01291 0.01300 0.01386 0.01419 Eigenvalues --- 0.01482 0.01620 0.01701 0.01706 0.01988 Eigenvalues --- 0.01999 0.02609 0.02697 0.03043 0.03080 Eigenvalues --- 0.03181 0.03668 0.03745 0.03850 0.03862 Eigenvalues --- 0.04169 0.04285 0.04335 0.04564 0.04764 Eigenvalues --- 0.04803 0.05002 0.05124 0.06243 0.06678 Eigenvalues --- 0.06721 0.07180 0.07332 0.07448 0.07515 Eigenvalues --- 0.07628 0.07914 0.07938 0.07987 0.08311 Eigenvalues --- 0.08443 0.08559 0.08575 0.08638 0.08652 Eigenvalues --- 0.08786 0.08843 0.08850 0.08863 0.08969 Eigenvalues --- 0.09131 0.09301 0.09321 0.09344 0.09353 Eigenvalues --- 0.09470 0.09492 0.09589 0.09606 0.09608 Eigenvalues --- 0.09658 0.09725 0.09933 0.10027 0.10301 Eigenvalues --- 0.10319 0.10343 0.10356 0.10383 0.10717 Eigenvalues --- 0.11114 0.11282 0.11321 0.11381 0.11456 Eigenvalues --- 0.11574 0.11607 0.11804 0.11926 0.11957 Eigenvalues --- 0.12405 0.12426 0.12632 0.12742 0.14011 Eigenvalues --- 0.14141 0.14156 0.14393 0.15287 0.15324 Eigenvalues --- 0.15507 0.15599 0.15776 0.15850 0.16000 Eigenvalues --- 0.16102 0.16424 0.17434 0.17512 0.17599 Eigenvalues --- 0.19045 0.19110 0.20462 0.21923 0.24530 Eigenvalues --- 0.24969 0.24999 0.25001 0.26758 0.27678 Eigenvalues --- 0.28494 0.28554 0.29028 0.37180 0.37244 Eigenvalues --- 0.37281 0.40317 0.40965 0.41025 0.44275 Eigenvalues --- 0.55340 0.55547 RFO step: Lambda=-1.12156995D-01 EMin= 2.29994813D-03 Quartic linear search produced a step of 0.39431. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.809 Iteration 1 RMS(Cart)= 0.07160743 RMS(Int)= 0.00109088 Iteration 2 RMS(Cart)= 0.00185807 RMS(Int)= 0.00035952 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00035950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.24253 0.00766 0.01571 0.02324 0.03888 5.28141 R2 5.22153 0.00753 0.01133 0.02497 0.03623 5.25777 R3 5.22340 0.00940 0.01222 0.03435 0.04652 5.26991 R4 4.74056 0.02692 0.04397 0.08661 0.13058 4.87115 R5 2.95160 -0.01539 0.01120 -0.03417 -0.02297 2.92864 R6 2.45242 -0.04705 -0.06575 -0.03887 -0.10462 2.34780 R7 2.57720 0.00286 -0.03271 0.02232 -0.01040 2.56681 R8 4.86374 0.01751 0.01935 0.06663 0.08626 4.95000 R9 4.86468 0.01729 0.01970 0.06555 0.08551 4.95019 R10 4.86198 0.01762 0.01982 0.06699 0.08707 4.94905 R11 3.05107 -0.02639 0.03694 -0.07002 -0.03308 3.01799 R12 3.48288 0.02766 0.03161 0.04883 0.08044 3.56332 R13 2.05768 0.00666 0.00946 0.00718 0.01664 2.07431 R14 4.81416 0.01902 0.02201 0.07223 0.09444 4.90860 R15 4.81598 0.01891 0.02179 0.07184 0.09383 4.90981 R16 2.91229 -0.01705 0.00042 -0.03443 -0.03401 2.87829 R17 2.05148 0.00583 0.00778 0.00673 0.01451 2.06599 R18 2.04156 0.01150 0.00538 0.01871 0.02409 2.06565 R19 4.82463 0.01866 0.02066 0.07133 0.09220 4.91683 R20 4.82288 0.01860 0.02157 0.07041 0.09219 4.91508 R21 2.43714 -0.05909 -0.06980 -0.06074 -0.13053 2.30661 R22 2.63480 -0.00291 -0.01784 0.00780 -0.01004 2.62475 R23 4.81507 0.01911 0.02205 0.07235 0.09461 4.90968 R24 4.81609 0.01895 0.02115 0.07244 0.09380 4.90989 R25 5.00106 0.00692 0.00668 0.02553 0.03204 5.03310 R26 4.99818 0.00670 0.00641 0.02492 0.03117 5.02935 R27 4.98447 0.00670 0.00819 0.02432 0.03231 5.01678 R28 4.98573 0.00679 0.00740 0.02523 0.03242 5.01815 R29 1.85465 0.00276 0.01079 -0.00228 0.00852 1.86316 R30 4.99487 0.00604 0.00722 0.02134 0.02837 5.02324 R31 4.99094 0.00617 0.00835 0.02115 0.02931 5.02025 R32 1.84989 0.00425 0.00907 0.00041 0.00948 1.85936 R33 4.94329 0.01273 0.01480 0.05192 0.06681 5.01010 R34 4.92225 0.01860 0.02023 0.07276 0.09299 5.01524 R35 4.94285 0.01312 0.01511 0.05286 0.06805 5.01089 R36 4.92524 0.01829 0.01999 0.07172 0.09171 5.01696 R37 4.90624 0.01986 0.02327 0.07681 0.10001 5.00625 R38 4.90108 0.01986 0.02320 0.07648 0.09964 5.00072 R39 4.95004 0.01342 0.01555 0.05394 0.06956 5.01960 R40 4.92542 0.01800 0.02004 0.06985 0.08990 5.01532 R41 4.94805 0.01326 0.01724 0.05237 0.06969 5.01774 R42 4.92607 0.01828 0.01994 0.07126 0.09121 5.01728 R43 4.95139 0.01298 0.01684 0.05159 0.06851 5.01991 R44 4.92288 0.01815 0.02033 0.07073 0.09108 5.01396 R45 4.94327 0.01330 0.01548 0.05402 0.06958 5.01285 R46 4.92245 0.01802 0.02053 0.06989 0.09043 5.01288 R47 4.90015 0.01982 0.02269 0.07689 0.09951 4.99966 R48 4.90265 0.01968 0.02303 0.07643 0.09937 5.00202 R49 4.90287 0.02012 0.02308 0.07800 0.10102 5.00390 R50 4.90347 0.02005 0.02268 0.07765 0.10026 5.00373 R51 5.52595 0.01387 0.01507 0.07185 0.08710 5.61305 R52 4.89325 0.01091 0.01231 0.04318 0.05562 4.94887 R53 5.47187 0.01503 0.01613 0.07633 0.09267 5.56454 R54 4.88778 0.01123 0.01266 0.04453 0.05734 4.94512 R55 4.93418 0.00831 0.00904 0.02937 0.03816 4.97234 R56 4.93717 0.00837 0.00943 0.02894 0.03810 4.97527 R57 4.87892 -0.00244 -0.00180 -0.01685 -0.01900 4.85993 R58 4.87675 -0.00225 -0.00194 -0.01601 -0.01833 4.85842 R59 4.89409 0.01121 0.01245 0.04444 0.05702 4.95111 R60 5.53377 0.01371 0.01452 0.07143 0.08614 5.61992 R61 4.93148 0.00765 0.00836 0.02697 0.03507 4.96655 R62 4.88207 -0.00197 -0.00146 -0.01459 -0.01640 4.86567 A1 1.99174 0.00137 -0.00065 0.00737 0.00657 1.99831 A2 1.98252 0.00119 -0.00064 0.00675 0.00599 1.98850 A3 1.93880 -0.00149 0.01514 -0.01537 -0.00012 1.93868 A4 2.00873 0.00123 0.00051 0.00632 0.00663 2.01537 A5 1.72263 -0.00244 -0.00718 -0.00899 -0.01613 1.70650 A6 1.78816 -0.00094 -0.00722 -0.00175 -0.00893 1.77923 A7 2.03460 0.01539 -0.01590 0.03421 0.01811 2.05271 A8 2.23776 -0.04517 0.03785 -0.11631 -0.07866 2.15910 A9 2.01059 0.02970 -0.02203 0.08151 0.05926 2.06985 A10 2.03169 0.00095 0.00084 0.00562 0.00628 2.03797 A11 2.02653 0.00091 0.00071 0.00571 0.00625 2.03278 A12 2.03072 0.00101 0.00161 0.00549 0.00692 2.03764 A13 2.23923 -0.03333 0.08661 -0.10266 -0.01608 2.22315 A14 1.75303 0.02505 -0.04117 0.08620 0.04539 1.79842 A15 1.83150 0.00336 -0.02189 0.00724 -0.01614 1.81536 A16 1.85603 -0.00032 -0.01420 -0.00240 -0.01484 1.84119 A17 1.84896 0.01253 -0.01624 0.03286 0.01575 1.86471 A18 1.92365 -0.00649 0.00289 -0.01743 -0.01617 1.90748 A19 2.05868 0.00043 -0.00014 0.00027 0.00017 2.05885 A20 2.06744 0.00042 -0.00001 -0.00017 -0.00014 2.06730 A21 2.08183 -0.00270 -0.00183 -0.00853 -0.01078 2.07105 A22 2.23219 -0.04047 0.08486 -0.12075 -0.03597 2.19622 A23 1.88501 0.01146 -0.00796 0.02992 0.02040 1.90541 A24 1.78690 0.00935 -0.03149 0.02677 -0.00268 1.78422 A25 1.83453 0.01372 -0.02144 0.04276 0.01886 1.85339 A26 1.78436 0.01289 -0.03233 0.04173 0.01112 1.79548 A27 1.92849 -0.00605 0.00406 -0.01717 -0.01483 1.91366 A28 2.05539 0.00055 0.00001 0.00056 0.00062 2.05600 A29 2.05710 0.00071 0.00054 0.00092 0.00149 2.05859 A30 2.09286 -0.00309 -0.00249 -0.00987 -0.01273 2.08012 A31 2.22144 -0.00695 0.03326 -0.02753 0.00548 2.22692 A32 2.01003 -0.01419 -0.02214 -0.03118 -0.05355 1.95648 A33 2.04913 0.02114 -0.01202 0.05855 0.04633 2.09546 A34 2.06341 0.00049 0.00042 -0.00006 0.00039 2.06381 A35 2.05999 0.00046 -0.00013 0.00038 0.00029 2.06028 A36 2.08411 -0.00277 -0.00224 -0.00862 -0.01125 2.07286 A37 1.92127 0.00078 0.00227 0.00122 0.00350 1.92477 A38 1.90145 0.00091 0.00232 0.00212 0.00447 1.90592 A39 1.91658 0.00038 0.00119 0.00390 0.00483 1.92141 A40 1.91859 0.00070 0.00156 0.00125 0.00283 1.92142 A41 1.90308 0.00073 0.00134 0.00135 0.00274 1.90582 A42 1.92144 0.00016 -0.00020 0.00353 0.00310 1.92453 A43 1.90519 0.00495 -0.00154 0.01780 0.01625 1.92144 A44 1.89666 0.00086 0.00138 0.00216 0.00362 1.90027 A45 1.91251 0.00078 0.00155 0.00149 0.00308 1.91558 A46 1.91848 0.00019 -0.00004 0.00355 0.00325 1.92174 A47 1.91229 0.00417 0.00052 0.01491 0.01542 1.92771 A48 1.53697 0.00056 0.00041 0.00625 0.00680 1.54377 A49 2.06194 -0.00277 -0.00145 -0.00795 -0.00933 2.05261 A50 1.72318 -0.00213 -0.00210 -0.00762 -0.00973 1.71346 A51 1.53669 0.00059 0.00042 0.00643 0.00699 1.54368 A52 2.05607 -0.00270 -0.00140 -0.00769 -0.00900 2.04707 A53 1.71948 -0.00206 -0.00204 -0.00724 -0.00927 1.71021 A54 2.18842 0.00090 0.00100 0.00178 0.00273 2.19115 A55 2.15359 -0.00387 -0.00334 -0.01293 -0.01633 2.13726 A56 1.90036 0.00290 0.00229 0.01061 0.01302 1.91337 A57 2.09614 -0.00188 0.04785 -0.02730 0.02055 2.11669 A58 2.18534 0.00111 0.00116 0.00265 0.00375 2.18909 A59 2.16527 -0.00420 -0.00353 -0.01425 -0.01783 2.14744 A60 1.89566 0.00299 0.00232 0.01081 0.01324 1.90891 A61 1.53506 0.00068 0.00042 0.00685 0.00744 1.54250 A62 2.06405 -0.00298 -0.00209 -0.00840 -0.01041 2.05364 A63 1.71188 -0.00190 -0.00131 -0.00666 -0.00798 1.70391 A64 1.52892 0.00063 0.00086 0.00657 0.00758 1.53650 A65 2.06559 -0.00293 -0.00235 -0.00802 -0.01029 2.05530 A66 1.70902 -0.00190 -0.00104 -0.00677 -0.00781 1.70121 A67 1.53401 0.00039 0.00074 0.00546 0.00635 1.54036 A68 2.06051 -0.00278 -0.00225 -0.00752 -0.00967 2.05084 A69 1.71979 -0.00185 -0.00105 -0.00671 -0.00776 1.71203 A70 1.53845 0.00048 0.00039 0.00587 0.00642 1.54487 A71 2.06123 -0.00293 -0.00211 -0.00828 -0.01031 2.05092 A72 1.72052 -0.00207 -0.00151 -0.00753 -0.00905 1.71146 A73 2.19486 0.00110 0.00122 0.00251 0.00366 2.19853 A74 2.14620 -0.00395 -0.00239 -0.01347 -0.01593 2.13027 A75 1.90730 0.00272 0.00091 0.01016 0.01120 1.91850 A76 2.18671 0.00098 0.00228 0.00158 0.00379 2.19051 A77 2.15601 -0.00374 -0.00351 -0.01201 -0.01559 2.14042 A78 1.90501 0.00263 0.00114 0.00959 0.01086 1.91587 A79 2.18655 0.00119 0.00225 0.00264 0.00482 2.19137 A80 2.15963 -0.00407 -0.00364 -0.01367 -0.01736 2.14226 A81 1.89985 0.00275 0.00131 0.01015 0.01158 1.91143 A82 2.19039 0.00135 0.00132 0.00369 0.00495 2.19535 A83 2.16190 -0.00413 -0.00253 -0.01459 -0.01720 2.14469 A84 1.89656 0.00268 0.00100 0.01025 0.01137 1.90794 A85 1.98248 0.00414 0.00304 0.01133 0.01429 1.99676 A86 1.75028 -0.00113 -0.00059 -0.00355 -0.00410 1.74618 A87 2.09632 -0.00183 -0.00145 -0.00609 -0.00765 2.08868 A88 1.73273 -0.00117 -0.00071 -0.00287 -0.00358 1.72915 A89 2.15077 -0.00362 -0.00276 -0.01159 -0.01429 2.13648 A90 1.98357 0.00411 0.00292 0.01137 0.01419 1.99776 A91 1.76299 -0.00115 -0.00054 -0.00386 -0.00437 1.75862 A92 2.10984 -0.00196 -0.00150 -0.00687 -0.00847 2.10137 A93 1.71329 -0.00116 -0.00071 -0.00288 -0.00358 1.70971 A94 2.13637 -0.00352 -0.00267 -0.01119 -0.01381 2.12256 A95 1.44626 0.00074 0.00035 0.00173 0.00205 1.44831 A96 1.86362 -0.00378 -0.00318 -0.01070 -0.01399 1.84963 A97 1.83747 -0.00366 -0.00212 -0.01003 -0.01230 1.82518 A98 1.44682 0.00071 0.00033 0.00171 0.00201 1.44883 A99 1.86201 -0.00363 -0.00309 -0.01036 -0.01357 1.84845 A100 1.82231 -0.00343 -0.00192 -0.00947 -0.01154 1.81077 A101 1.58879 0.00331 0.00302 0.00939 0.01251 1.60130 A102 2.55806 0.00424 0.00406 0.01152 0.01551 2.57358 A103 1.60176 0.00309 0.00279 0.00885 0.01176 1.61351 A104 2.57573 0.00395 0.00382 0.01075 0.01450 2.59023 A105 1.98262 0.00439 0.00347 0.01234 0.01572 1.99834 A106 2.14812 -0.00389 -0.00303 -0.01254 -0.01550 2.13263 A107 1.72949 -0.00132 -0.00086 -0.00338 -0.00422 1.72527 A108 2.09864 -0.00179 -0.00166 -0.00595 -0.00771 2.09094 A109 1.75335 -0.00113 -0.00092 -0.00336 -0.00423 1.74913 A110 1.44829 0.00082 0.00079 0.00201 0.00276 1.45105 A111 1.83727 -0.00370 -0.00240 -0.01003 -0.01256 1.82471 A112 1.86269 -0.00371 -0.00252 -0.01074 -0.01336 1.84932 A113 1.58879 0.00340 0.00292 0.00977 0.01279 1.60157 A114 2.55697 0.00438 0.00403 0.01206 0.01602 2.57299 D1 2.21481 0.00325 0.00202 0.01668 0.01857 2.23338 D2 0.11229 0.00174 -0.00224 0.00981 0.00760 0.11989 D3 -0.13490 -0.00132 0.00261 -0.00788 -0.00527 -0.14017 D4 -2.23741 -0.00284 -0.00165 -0.01474 -0.01624 -2.25366 D5 -2.13977 0.00010 0.00215 0.00024 0.00230 -2.13747 D6 2.04090 -0.00142 -0.00211 -0.00663 -0.00867 2.03223 D7 -0.12210 -0.00171 0.00257 -0.00984 -0.00731 -0.12941 D8 -2.22996 -0.00280 0.00104 -0.01579 -0.01463 -2.24459 D9 2.21545 0.00292 0.00143 0.01531 0.01662 2.23206 D10 0.10758 0.00184 -0.00010 0.00935 0.00930 0.11688 D11 -2.17907 0.00090 -0.01068 0.01040 -0.00036 -2.17942 D12 1.99625 -0.00018 -0.01221 0.00445 -0.00767 1.98858 D13 2.23446 0.00272 -0.00107 0.01531 0.01410 2.24856 D14 0.13787 0.00151 -0.00277 0.00879 0.00605 0.14392 D15 -0.10730 -0.00197 0.00008 -0.00998 -0.00996 -0.11726 D16 -2.20389 -0.00319 -0.00162 -0.01651 -0.01801 -2.22190 D17 -1.95611 0.00094 0.01229 -0.00087 0.01132 -1.94479 D18 2.23048 -0.00028 0.01059 -0.00739 0.00328 2.23376 D19 0.56087 0.00018 0.00264 -0.00021 0.00243 0.56330 D20 2.65761 -0.00015 0.00424 -0.00274 0.00134 2.65896 D21 -1.56192 0.00007 0.00003 0.00048 0.00066 -1.56126 D22 -2.58926 -0.00604 0.00817 -0.04085 -0.03171 -2.62096 D23 -0.48315 -0.00352 0.00946 -0.02583 -0.01784 -0.50099 D24 1.51322 -0.00004 -0.01475 -0.00994 -0.02390 1.48931 D25 0.57648 -0.00245 0.01444 -0.01088 0.00434 0.58082 D26 2.68258 0.00007 0.01573 0.00414 0.01821 2.70079 D27 -1.60423 0.00355 -0.00848 0.02003 0.01214 -1.59209 D28 2.64099 0.00672 0.00718 0.04398 0.05087 2.69186 D29 -0.47674 0.01042 0.01336 0.07411 0.08775 -0.38898 D30 -0.53904 -0.00023 -0.00011 0.00242 0.00240 -0.53665 D31 3.01194 0.00518 0.00554 0.02622 0.03182 3.04376 D32 -3.02934 -0.00481 -0.00527 -0.02424 -0.02957 -3.05892 D33 0.52164 0.00060 0.00038 -0.00044 -0.00015 0.52149 D34 -3.02572 -0.00497 -0.00460 -0.02546 -0.03013 -3.05585 D35 0.52925 0.00040 0.00097 -0.00198 -0.00111 0.52814 D36 -0.53700 -0.00042 0.00023 0.00134 0.00168 -0.53532 D37 3.01797 0.00495 0.00579 0.02483 0.03070 3.04867 D38 -0.52073 -0.00056 -0.00108 0.00110 0.00012 -0.52061 D39 3.03083 0.00480 0.00454 0.02450 0.02911 3.05994 D40 -3.01139 -0.00511 -0.00594 -0.02560 -0.03161 -3.04300 D41 0.54017 0.00025 -0.00032 -0.00219 -0.00262 0.53755 D42 -1.17854 0.00971 -0.03516 0.03904 0.00305 -1.17549 D43 1.03612 0.00563 -0.00305 0.02462 0.02185 1.05797 D44 3.07172 0.00791 -0.01842 0.03016 0.01213 3.08385 D45 3.04205 -0.00188 -0.02671 -0.00856 -0.03619 3.00586 D46 -1.02647 -0.00595 0.00539 -0.02297 -0.01739 -1.04386 D47 1.00913 -0.00367 -0.00998 -0.01744 -0.02711 0.98202 D48 0.99522 -0.00028 -0.01431 -0.00316 -0.01806 0.97716 D49 -3.07331 -0.00435 0.01780 -0.01758 0.00074 -3.07256 D50 -1.03770 -0.00207 0.00243 -0.01204 -0.00898 -1.04668 D51 2.95361 0.00824 -0.05285 0.00932 -0.04385 2.90976 D52 -0.96819 -0.01624 0.01743 -0.06141 -0.04376 -1.01195 D53 1.02826 -0.00490 -0.00831 -0.03269 -0.04090 0.98736 D54 -1.12180 0.00080 0.00060 0.00032 0.00093 -1.12086 D55 0.60376 -0.00145 -0.00164 -0.00538 -0.00694 0.59682 D56 1.60695 -0.00391 -0.00467 -0.02166 -0.02599 1.58095 D57 -2.95068 -0.00616 -0.00691 -0.02736 -0.03386 -2.98454 D58 1.12730 -0.00099 -0.00076 -0.00132 -0.00208 1.12522 D59 -0.59363 0.00115 0.00139 0.00382 0.00514 -0.58849 D60 -1.59938 0.00374 0.00457 0.02067 0.02491 -1.57446 D61 2.96288 0.00588 0.00672 0.02582 0.03213 2.99501 D62 1.74112 -0.00079 0.04509 0.00601 0.05164 1.79276 D63 -1.48019 0.00012 0.02391 0.00626 0.03048 -1.44971 D64 -0.49314 0.00310 0.00868 0.02219 0.03163 -0.46150 D65 2.56874 0.00401 -0.01251 0.02244 0.01047 2.57921 D66 -2.50804 -0.00048 0.02871 0.00851 0.03627 -2.47177 D67 0.55384 0.00043 0.00753 0.00877 0.01510 0.56895 D68 -1.11569 0.00068 -0.00012 0.00000 -0.00011 -1.11579 D69 0.59611 -0.00123 -0.00147 -0.00422 -0.00562 0.59049 D70 1.60377 -0.00385 -0.00507 -0.02127 -0.02596 1.57781 D71 -2.96762 -0.00576 -0.00641 -0.02549 -0.03148 -2.99909 D72 1.11953 -0.00071 -0.00037 0.00017 -0.00023 1.11930 D73 -0.58576 0.00121 0.00042 0.00457 0.00492 -0.58084 D74 -1.59952 0.00386 0.00470 0.02155 0.02588 -1.57364 D75 2.97837 0.00578 0.00549 0.02595 0.03103 3.00940 D76 2.68736 0.00931 0.01761 0.06552 0.08273 2.77008 D77 -0.52567 0.00897 -0.00065 0.06207 0.06183 -0.46384 D78 -1.12531 0.00071 0.00045 -0.00010 0.00036 -1.12494 D79 0.59475 -0.00130 -0.00044 -0.00512 -0.00549 0.58927 D80 1.60053 -0.00393 -0.00474 -0.02165 -0.02604 1.57448 D81 -2.96260 -0.00594 -0.00563 -0.02667 -0.03189 -2.99449 D82 1.12333 -0.00071 0.00002 0.00003 0.00002 1.12334 D83 -0.59996 0.00153 0.00163 0.00584 0.00738 -0.59258 D84 -1.60332 0.00392 0.00508 0.02163 0.02634 -1.57698 D85 2.95658 0.00616 0.00669 0.02744 0.03370 2.99028 D86 -1.88897 0.00006 -0.00222 0.00331 0.00113 -1.88784 D87 0.91537 0.00028 -0.00202 0.00299 0.00103 0.91640 D88 0.20440 0.00192 0.00278 0.00914 0.01198 0.21638 D89 3.00874 0.00213 0.00297 0.00882 0.01188 3.02062 D90 1.90944 -0.00033 0.00203 -0.00495 -0.00296 1.90648 D91 -0.91030 -0.00037 0.00187 -0.00343 -0.00164 -0.91194 D92 -0.19596 -0.00209 -0.00288 -0.01015 -0.01309 -0.20905 D93 -3.01569 -0.00213 -0.00304 -0.00863 -0.01177 -3.02747 D94 -1.90759 0.00061 -0.00064 0.00571 0.00513 -1.90246 D95 0.92302 0.00047 -0.00162 0.00380 0.00225 0.92527 D96 0.18918 0.00205 0.00187 0.01040 0.01231 0.20149 D97 3.01979 0.00192 0.00089 0.00848 0.00943 3.02922 D98 1.91877 -0.00063 0.00050 -0.00557 -0.00515 1.91362 D99 -0.90873 -0.00049 0.00068 -0.00347 -0.00288 -0.91161 D100 -0.18735 -0.00205 -0.00213 -0.01014 -0.01231 -0.19967 D101 -3.01485 -0.00191 -0.00195 -0.00804 -0.01005 -3.02490 D102 -1.90778 0.00054 -0.00066 0.00546 0.00486 -1.90292 D103 0.91163 0.00047 -0.00077 0.00341 0.00273 0.91436 D104 0.18510 0.00212 0.00204 0.01073 0.01282 0.19793 D105 3.00451 0.00205 0.00194 0.00868 0.01070 3.01521 D106 1.89741 -0.00045 0.00083 -0.00489 -0.00410 1.89330 D107 -0.93365 -0.00043 0.00163 -0.00361 -0.00204 -0.93569 D108 -0.18581 -0.00210 -0.00179 -0.01063 -0.01247 -0.19829 D109 -3.01687 -0.00208 -0.00099 -0.00935 -0.01041 -3.02728 D110 -0.42129 -0.00020 0.00057 0.00118 0.00176 -0.41952 D111 2.44013 -0.00128 -0.00020 -0.00395 -0.00415 2.43598 D112 -2.48391 0.00261 0.00207 0.00860 0.01060 -2.47331 D113 0.37751 0.00154 0.00130 0.00346 0.00468 0.38219 D114 -0.62267 0.00046 0.00084 -0.00035 0.00036 -0.62230 D115 -2.45443 0.00110 0.00101 0.00123 0.00217 -2.45226 D116 2.85380 0.00507 0.00490 0.02090 0.02536 2.87916 D117 0.99147 -0.00053 -0.00009 0.00128 0.00133 0.99281 D118 -0.84029 0.00010 0.00008 0.00286 0.00314 -0.83716 D119 -1.81524 0.00407 0.00397 0.02253 0.02633 -1.78891 D120 0.40879 0.00046 -0.00040 0.00027 -0.00013 0.40866 D121 -2.43650 0.00135 0.00035 0.00426 0.00462 -2.43188 D122 2.46527 -0.00227 -0.00183 -0.00683 -0.00858 2.45669 D123 -0.38002 -0.00138 -0.00108 -0.00284 -0.00384 -0.38385 D124 0.62761 -0.00044 -0.00086 0.00055 -0.00018 0.62743 D125 2.44403 -0.00106 -0.00103 -0.00112 -0.00208 2.44195 D126 -2.85128 -0.00526 -0.00520 -0.02179 -0.02652 -2.87781 D127 -0.98320 0.00044 -0.00001 -0.00162 -0.00176 -0.98496 D128 0.83322 -0.00018 -0.00017 -0.00329 -0.00366 0.82956 D129 1.82109 -0.00438 -0.00435 -0.02396 -0.02810 1.79299 D130 -1.33438 -0.00158 -0.00031 -0.00562 -0.00606 -1.34044 D131 -3.13158 0.00159 0.00143 0.00319 0.00461 -3.12697 D132 1.51810 -0.00151 -0.00017 -0.00660 -0.00693 1.51117 D133 -0.27910 0.00167 0.00157 0.00222 0.00374 -0.27536 D134 1.35542 0.00129 0.00012 0.00387 0.00413 1.35955 D135 -3.11496 -0.00212 -0.00183 -0.00555 -0.00736 -3.12232 D136 -1.50996 0.00132 -0.00003 0.00567 0.00579 -1.50416 D137 0.30285 -0.00209 -0.00198 -0.00376 -0.00569 0.29715 D138 -0.41746 -0.00047 -0.00013 0.00011 0.00002 -0.41744 D139 2.44801 -0.00155 -0.00106 -0.00492 -0.00599 2.44203 D140 -2.48148 0.00252 0.00196 0.00787 0.00979 -2.47169 D141 0.38399 0.00143 0.00103 0.00284 0.00379 0.38778 D142 -0.62042 0.00032 0.00031 -0.00084 -0.00065 -0.62107 D143 2.86800 0.00452 0.00438 0.01900 0.02286 2.89086 D144 -2.46517 0.00098 0.00077 0.00107 0.00174 -2.46342 D145 0.98577 -0.00042 -0.00026 0.00205 0.00194 0.98771 D146 -1.80900 0.00379 0.00381 0.02189 0.02544 -1.78356 D147 -0.85898 0.00025 0.00021 0.00396 0.00433 -0.85465 D148 0.41602 0.00049 0.00030 -0.00026 -0.00001 0.41601 D149 -2.45013 0.00160 0.00169 0.00489 0.00659 -2.44353 D150 2.48066 -0.00244 -0.00199 -0.00766 -0.00961 2.47105 D151 -0.38549 -0.00133 -0.00060 -0.00250 -0.00301 -0.38850 D152 0.61455 -0.00042 -0.00051 0.00062 0.00023 0.61478 D153 2.45740 -0.00108 -0.00064 -0.00152 -0.00206 2.45534 D154 -2.87384 -0.00473 -0.00439 -0.01998 -0.02386 -2.89769 D155 -0.98328 0.00035 -0.00056 -0.00200 -0.00269 -0.98597 D156 0.85957 -0.00031 -0.00069 -0.00414 -0.00499 0.85458 D157 1.81152 -0.00396 -0.00444 -0.02260 -0.02678 1.78474 D158 -0.42220 -0.00031 -0.00024 0.00090 0.00070 -0.42150 D159 2.44827 -0.00134 -0.00149 -0.00389 -0.00539 2.44289 D160 -2.48279 0.00252 0.00196 0.00795 0.00985 -2.47294 D161 0.38769 0.00148 0.00071 0.00315 0.00376 0.39145 D162 -0.62967 0.00055 0.00062 0.00012 0.00061 -0.62905 D163 -2.47748 0.00130 0.00078 0.00278 0.00347 -2.47401 D164 2.85502 0.00508 0.00477 0.02181 0.02605 2.88107 D165 0.97901 -0.00047 0.00052 0.00148 0.00212 0.98113 D166 -0.86880 0.00027 0.00067 0.00414 0.00498 -0.86383 D167 -1.81949 0.00406 0.00466 0.02317 0.02755 -1.79194 D168 0.42268 0.00026 0.00005 -0.00120 -0.00119 0.42149 D169 -2.43695 0.00138 0.00097 0.00422 0.00519 -2.43176 D170 2.48469 -0.00272 -0.00210 -0.00901 -0.01105 2.47364 D171 -0.37493 -0.00160 -0.00117 -0.00358 -0.00467 -0.37960 D172 0.62109 -0.00044 -0.00037 0.00009 -0.00014 0.62095 D173 -2.85649 -0.00502 -0.00464 -0.02071 -0.02490 -2.88139 D174 2.45077 -0.00116 -0.00074 -0.00163 -0.00228 2.44849 D175 -0.99319 0.00064 0.00038 -0.00112 -0.00089 -0.99408 D176 1.81242 -0.00395 -0.00390 -0.02192 -0.02565 1.78676 D177 0.83649 -0.00008 0.00001 -0.00284 -0.00303 0.83346 D178 -1.34954 -0.00156 -0.00113 -0.00477 -0.00602 -1.35556 D179 3.09218 0.00198 0.00198 0.00536 0.00729 3.09947 D180 1.52584 -0.00172 -0.00181 -0.00687 -0.00883 1.51701 D181 -0.31562 0.00183 0.00130 0.00326 0.00448 -0.31114 D182 1.35043 0.00144 0.00093 0.00451 0.00555 1.35598 D183 -3.09175 -0.00201 -0.00137 -0.00561 -0.00695 -3.09870 D184 -1.52094 0.00162 0.00074 0.00691 0.00781 -1.51313 D185 0.32007 -0.00183 -0.00155 -0.00321 -0.00469 0.31538 D186 -1.35564 -0.00123 -0.00077 -0.00341 -0.00431 -1.35995 D187 3.11433 0.00221 0.00139 0.00595 0.00733 3.12166 D188 1.50929 -0.00132 -0.00053 -0.00560 -0.00629 1.50301 D189 -0.30392 0.00212 0.00162 0.00376 0.00535 -0.29857 D190 1.35454 0.00154 0.00117 0.00503 0.00632 1.36086 D191 -3.08787 -0.00185 -0.00184 -0.00474 -0.00654 -3.09440 D192 -1.52136 0.00154 0.00168 0.00634 0.00817 -1.51319 D193 0.31942 -0.00185 -0.00133 -0.00342 -0.00469 0.31473 D194 0.99457 0.00186 0.00176 0.00557 0.00727 1.00184 D195 -1.03373 -0.00185 -0.00108 -0.00457 -0.00563 -1.03936 D196 -0.97866 -0.00188 -0.00174 -0.00563 -0.00730 -0.98596 D197 1.04861 0.00181 0.00099 0.00450 0.00545 1.05406 D198 -0.74617 0.00071 0.00077 0.00169 0.00243 -0.74374 D199 -0.65707 -0.00012 -0.00006 -0.00184 -0.00197 -0.65903 D200 0.77247 -0.00052 -0.00030 -0.00209 -0.00233 0.77014 D201 0.86157 -0.00135 -0.00113 -0.00562 -0.00672 0.85485 D202 0.72303 -0.00047 -0.00057 -0.00075 -0.00130 0.72173 D203 0.61687 0.00006 0.00001 0.00138 0.00144 0.61831 D204 -0.79147 0.00063 0.00038 0.00262 0.00294 -0.78853 D205 -0.89763 0.00115 0.00096 0.00475 0.00569 -0.89195 D206 1.03521 0.00202 0.00151 0.00515 0.00665 1.04186 D207 -0.99316 -0.00192 -0.00164 -0.00597 -0.00755 -1.00071 D208 -0.77662 0.00042 0.00027 0.00171 0.00192 -0.77470 D209 -0.86643 0.00133 0.00083 0.00558 0.00639 -0.86004 D210 0.74391 -0.00072 -0.00024 -0.00178 -0.00200 0.74191 D211 0.65410 0.00020 0.00032 0.00210 0.00247 0.65657 Item Value Threshold Converged? Maximum Force 0.059086 0.000450 NO RMS Force 0.008727 0.000300 NO Maximum Displacement 0.274708 0.001800 NO RMS Displacement 0.071527 0.001200 NO Predicted change in Energy=-7.133087D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.099664 0.222704 -4.363615 2 6 0 -5.451451 -0.022962 -9.481648 3 34 0 -4.683067 -0.133388 0.037779 4 6 0 -4.571048 -0.159234 -8.213540 5 48 0 -2.075606 -0.216397 0.273666 6 6 0 -3.122607 0.466728 -7.967035 7 48 0 -5.869452 2.065353 0.825145 8 6 0 -1.844978 0.072724 -8.696646 9 48 0 -5.964962 -2.378718 0.454936 10 8 0 -1.283170 0.679046 -9.594767 11 1 0 -3.186670 1.556240 -8.031159 12 34 0 -2.335212 0.113552 -3.967612 13 8 0 -6.684466 -0.056552 -9.332941 14 34 0 -6.314440 2.528371 -3.389262 15 8 0 -4.950670 0.062099 -10.741389 16 34 0 -6.420381 -2.164536 -3.785907 17 8 0 -1.253479 -1.055243 -8.142547 18 34 0 -0.761502 2.013776 0.057901 19 1 0 -5.615014 -0.264304 -11.392691 20 34 0 -0.853182 -2.441582 -0.278309 21 1 0 -0.655704 -1.485564 -8.794938 22 48 0 -1.661028 -2.178341 -2.790150 23 16 0 -5.666691 0.556371 -6.855940 24 48 0 -1.585394 2.172472 -2.457061 25 34 0 -8.470555 2.119381 0.792213 26 1 0 -4.477496 -1.243483 -8.070189 27 34 0 -4.551980 4.299230 0.627708 28 34 0 -4.751103 -4.608499 -0.097054 29 1 0 -2.915045 0.170898 -6.935405 30 34 0 -8.562416 -2.327168 0.419891 31 48 0 -4.563335 3.967079 -2.006683 32 48 0 -8.367571 1.849013 -1.848241 33 48 0 -8.445634 -1.651083 -2.142535 34 48 0 -4.732382 -3.872291 -2.649349 35 48 0 -1.920964 4.218033 0.974603 36 48 0 -2.126995 -4.702013 0.283944 37 34 0 -2.223384 4.679293 -3.015214 38 34 0 -2.410812 -4.536767 -3.735603 39 48 0 -1.110654 6.145625 -1.135012 40 34 0 -0.487241 6.377279 1.349269 41 48 0 -1.430618 -6.326096 -2.071525 42 34 0 -0.829527 -6.973792 0.342817 43 48 0 -9.756856 -0.139461 1.327685 44 34 0 -10.272015 0.196701 -2.654054 45 34 0 -12.316161 -0.189607 1.886188 46 48 0 -11.966420 0.113112 -0.646726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.135987 0.000000 3 Se 4.435383 9.551025 0.000000 4 C 3.904770 1.549767 8.252119 0.000000 5 Cd 5.553568 10.324722 2.619425 8.846646 0.000000 6 C 4.117394 2.820880 8.177543 1.597052 8.334987 7 Cd 5.559781 10.524531 2.619526 9.398535 4.461366 8 C 5.421313 3.692159 9.186262 2.778247 8.977933 9 Cd 5.543877 10.224919 2.618927 9.056024 4.453715 10 O 6.491442 4.228496 10.247209 3.663419 9.940610 11 H 4.346118 3.118819 8.378651 2.211927 8.564275 12 Se 2.794804 6.335154 4.649361 4.806379 4.262006 13 O 5.223388 1.242404 9.582374 2.393771 10.656173 14 Se 2.782291 6.661171 4.635833 5.791052 6.238470 15 O 6.381535 1.358295 10.784261 2.565760 11.387492 16 Se 2.788719 6.161706 4.665232 5.200499 6.257192 17 O 5.541355 4.525678 8.917938 3.437169 8.497776 18 Se 6.448054 10.823443 4.470950 9.362230 2.597517 19 H 7.064748 1.933154 11.469145 3.347821 12.191537 20 Se 6.466897 10.568597 4.482822 9.055359 2.598161 21 H 6.504121 5.060629 9.801271 4.174577 9.266416 22 Cd 4.479401 7.986809 4.616463 6.477512 3.661702 23 S 2.577700 2.697460 6.997617 1.885630 8.020246 24 Cd 4.448218 8.313311 4.597478 6.891156 3.661130 25 Se 6.445375 10.920478 4.470929 10.074812 6.827894 26 H 4.034289 2.104870 8.186190 1.097678 8.743219 27 Se 6.467714 11.031294 4.473623 9.901814 5.162234 28 Se 6.454887 10.468440 4.477659 9.257738 5.156189 29 H 3.374811 3.599206 7.200263 2.117772 7.268106 30 Se 6.432296 10.631459 4.473033 9.755362 6.823155 31 Cd 4.456807 8.519641 4.583447 7.453294 5.374966 32 Cd 4.432968 8.383134 4.589396 7.678781 6.953937 33 Cd 4.431680 8.091878 4.605873 7.354939 6.962299 34 Cd 4.454502 7.874941 4.604615 6.691265 5.382196 35 Cd 7.386703 11.823010 5.238485 10.516910 4.492149 36 Cd 7.395229 11.327502 5.240843 9.940697 4.485922 37 Se 5.472875 8.622435 6.207472 7.479670 5.899691 38 Se 5.502443 7.914351 6.228266 6.624298 5.903574 39 Cd 7.836905 11.249903 7.318714 10.091141 6.587171 40 Se 9.580725 13.524616 7.855810 12.282133 6.867051 41 Cd 7.848717 10.526467 7.305971 9.252936 6.576043 42 Se 9.600736 12.891716 7.857096 11.560641 6.871672 43 Cd 7.362846 11.635796 5.235191 10.859464 7.753611 44 Se 5.447613 8.360749 6.212186 7.970922 8.713399 45 Se 9.555515 13.280801 7.853909 12.727615 10.366770 46 Cd 7.808944 10.978122 7.319599 10.584062 9.939009 6 7 8 9 10 6 C 0.000000 7 Cd 9.348967 0.000000 8 C 1.523125 10.527653 0.000000 9 Cd 9.333013 4.460487 10.331277 0.000000 10 O 2.465384 11.468670 1.220604 11.500679 0.000000 11 H 1.093276 9.267720 2.108039 9.757899 2.614890 12 Se 4.091467 6.266650 4.754552 6.240627 5.752517 13 O 3.850502 10.409296 4.882851 10.085270 5.457440 14 Se 5.949299 4.263054 7.360340 6.243357 8.200120 15 O 3.347026 11.774629 3.718388 11.504089 3.891776 16 Se 5.939755 6.281504 7.074956 4.270601 8.259524 17 O 2.416783 10.557691 1.388959 9.892743 2.262207 18 Se 8.506925 5.165508 9.032370 6.821117 9.758465 19 H 4.299025 12.440561 4.647087 12.039911 4.784068 20 Se 8.527899 6.833230 8.841595 5.164484 9.834612 21 H 3.253072 11.503833 1.962727 10.702621 2.391438 22 Cd 5.994393 6.984993 6.323594 5.393939 7.389875 23 S 2.777576 7.830531 4.269380 7.883693 5.170249 24 Cd 5.969288 5.397917 6.588532 6.955118 7.298528 25 Se 10.395010 2.601873 11.752682 5.159908 12.713081 26 H 2.184305 9.592336 3.009153 8.728062 4.027924 27 Se 9.518444 2.600946 10.589372 6.827983 11.326510 28 Se 9.505079 6.829455 10.213345 2.598090 11.410138 29 H 1.093095 8.517254 2.063166 8.391643 3.161239 30 Se 10.379687 5.168223 11.575609 2.598202 12.740413 31 Cd 7.060733 3.652636 8.204333 6.949335 8.896610 32 Cd 8.176796 3.665296 9.622894 5.380601 10.562491 33 Cd 8.169733 5.408857 9.460262 3.664702 10.595572 34 Cd 7.049556 6.972851 7.776249 3.658770 8.991694 35 Cd 9.770830 4.499659 10.522473 7.755069 11.164354 36 Cd 9.787021 7.752169 10.174903 4.489647 11.280814 37 Se 6.563141 5.905494 7.324093 8.709585 7.757351 38 Se 6.591406 8.737883 6.795552 5.903369 7.925029 39 Cd 9.109026 6.567875 9.726133 9.937638 10.073763 40 Se 11.343424 6.916329 11.937809 10.366906 12.364275 41 Cd 9.152176 9.925239 9.220023 6.521125 10.280706 42 Se 11.387414 10.360484 11.506365 6.892022 12.550988 43 Cd 11.435582 4.497295 12.772238 4.489368 13.848222 44 Se 8.911493 5.914326 10.370306 5.903330 11.366859 45 Se 13.492153 6.911636 14.889959 6.868655 15.946591 46 Cd 11.485860 6.568917 12.932380 6.590931 13.947026 11 12 13 14 15 11 H 0.000000 12 Se 4.395309 0.000000 13 O 4.065749 6.908813 0.000000 14 Se 5.681125 4.690426 6.492000 0.000000 15 O 3.562233 7.261358 2.236930 7.873762 0.000000 16 Se 6.505630 4.680952 5.939942 4.710830 7.449609 17 O 3.251073 4.468368 5.648897 7.813407 4.655282 18 Se 8.457167 4.721459 11.294055 6.556132 11.746610 19 H 4.528922 8.125987 2.330120 8.505474 0.985944 20 Se 9.029641 4.726106 11.030802 8.012727 11.512335 21 H 4.030101 5.355464 6.219123 8.795129 4.962929 22 Cd 6.613838 2.663403 8.517337 6.645774 8.891767 23 S 2.920853 4.431397 2.747194 4.040572 3.981670 24 Cd 5.832186 2.661418 8.845723 4.833171 9.187429 25 Se 10.299926 8.020083 10.509213 4.722377 12.232988 26 H 3.083214 4.823076 2.806077 6.285882 3.010606 27 Se 9.184990 6.599313 11.078577 4.730566 12.139547 28 Se 10.168652 6.566241 10.476627 8.013586 11.625669 29 H 1.787072 3.024449 4.473080 5.448733 4.317536 30 Se 10.742427 7.999086 10.188234 6.568051 11.971945 31 Cd 6.633375 4.864098 8.623391 2.654765 9.575698 32 Cd 8.071922 6.625173 7.904730 2.655489 9.693109 33 Cd 8.521709 6.616805 7.572726 4.854292 9.438753 34 Cd 7.798849 4.834375 7.939829 6.634670 9.000454 35 Cd 9.475806 6.437691 12.132951 6.418794 12.795131 36 Cd 10.460859 6.427188 11.611861 9.127189 12.338066 37 Se 5.986742 4.665358 9.068801 4.637145 9.404804 38 Se 7.495231 4.656716 8.346654 8.079259 8.756796 39 Cd 8.539856 6.775623 11.693606 6.726482 12.001562 40 Se 10.886770 8.421312 13.925136 8.439433 14.352272 41 Cd 10.036542 6.773662 10.937927 10.197535 11.329887 42 Se 12.183639 8.430737 13.257029 11.588951 13.760349 43 Cd 11.559875 9.120581 11.094837 6.420058 12.992406 44 Se 8.997984 8.045197 7.585656 4.651840 9.681933 45 Se 13.592253 11.574896 12.553985 8.440286 14.620859 46 Cd 11.562719 10.187662 10.167505 6.730517 12.293314 16 17 18 19 20 16 Se 0.000000 17 O 6.848921 0.000000 18 Se 8.015988 8.769736 0.000000 19 H 7.881792 5.496544 12.643666 0.000000 20 Se 6.585872 7.995525 4.468966 12.285970 0.000000 21 H 7.667000 0.983933 9.519944 5.730144 8.572394 22 Cd 4.862424 5.484123 5.147270 9.659257 2.651651 23 S 4.170909 4.871251 8.601518 4.610670 8.684631 24 Cd 6.629674 6.546225 2.651230 10.100554 5.154860 25 Se 6.596541 11.916139 7.744667 12.740014 8.942750 26 H 4.793559 3.230318 9.512318 3.645786 8.676663 27 Se 8.046812 10.792028 4.462701 12.901390 7.742126 28 Se 4.729385 9.465145 7.732753 12.133004 4.463427 29 H 5.259370 2.391948 7.545879 5.229400 7.442665 30 Se 4.722658 11.329329 8.934713 12.348266 7.741632 31 Cd 6.649133 8.592305 4.746771 10.349289 7.604173 32 Cd 4.863607 9.932940 7.843011 10.155747 8.794313 33 Cd 2.658187 9.385215 8.793122 9.772459 7.857834 34 Cd 2.656602 7.086166 7.598873 9.499612 4.766230 35 Cd 9.145732 10.553455 2.653949 13.663357 6.860060 36 Cd 6.437053 9.223216 6.856930 12.969323 2.654859 37 Se 8.065156 7.753397 4.322745 10.301670 7.750804 38 Se 4.659040 5.734247 7.747290 9.335515 4.332308 39 Cd 10.211720 10.048803 4.314756 12.907223 8.633675 40 Se 11.598913 12.079904 4.558838 15.256547 8.975256 41 Cd 6.719779 8.041802 8.633403 11.880177 4.317234 42 Se 8.451803 10.354244 8.992340 14.340163 4.574636 43 Cd 6.432871 12.760540 9.336229 13.378281 9.335652 44 Se 4.657426 10.631318 10.055164 9.912818 10.065740 45 Se 8.416248 14.956864 11.904103 14.874124 11.880923 46 Cd 6.767620 13.127052 11.386800 12.488337 11.409042 21 22 23 24 25 21 H 0.000000 22 Cd 6.127650 0.000000 23 S 5.747973 6.328873 0.000000 24 Cd 7.376600 4.364200 6.214411 0.000000 25 Se 12.883361 8.813252 8.294511 7.613544 0.000000 26 H 3.897430 6.056836 2.475491 7.179151 10.285697 27 Se 11.723099 7.873899 8.441361 4.779072 4.487097 28 Se 10.108324 4.765186 8.555509 7.846842 7.738830 29 H 3.362492 4.926929 2.779650 5.082307 9.714750 30 Se 12.171174 7.612862 8.344923 8.786493 4.463055 31 Cd 9.543653 6.841301 6.030392 3.505937 5.149192 32 Cd 10.901784 7.879371 5.834615 6.817127 2.656258 33 Cd 10.245237 6.835809 5.900133 7.860114 4.778051 34 Cd 7.751389 3.510342 6.179109 6.817600 7.856108 35 Cd 11.383139 7.426610 9.421022 4.009146 6.880026 36 Cd 9.743528 4.004510 9.547670 7.420579 9.329015 37 Se 8.594666 6.884334 6.603486 2.646265 7.750923 38 Se 6.163369 2.649194 6.802742 6.879671 10.076007 39 Cd 10.822037 8.504752 9.204687 4.214159 8.607728 40 Se 12.835794 9.576596 11.315261 5.777066 9.064950 41 Cd 8.320789 4.215849 9.391660 8.508716 11.361681 42 Se 10.660649 5.788197 11.485801 9.595041 11.885835 43 Cd 13.678833 9.308922 9.175258 9.297426 2.653991 44 Se 11.533166 8.933557 6.244536 8.910660 4.338054 45 Se 15.866071 11.804874 11.008939 11.814931 4.617022 46 Cd 14.031444 10.772471 8.856490 10.737038 4.279805 26 27 28 29 30 26 H 0.000000 27 Se 10.314098 0.000000 28 Se 8.658468 8.939383 0.000000 29 H 2.393629 8.770596 8.542646 0.000000 30 Se 9.483797 7.748286 4.471891 9.603828 0.000000 31 Cd 7.995214 2.655271 8.787633 6.435850 7.842095 32 Cd 7.962968 5.166491 7.605587 7.643648 4.756350 33 Cd 7.144882 7.631580 5.155566 7.541792 2.652688 34 Cd 6.030016 8.805987 2.656420 6.166066 5.145562 35 Cd 10.870708 2.655028 9.330907 8.940679 9.341106 36 Cd 9.342260 9.328510 2.653272 8.745587 6.860978 37 Se 8.106360 4.340241 10.058236 6.014310 10.053545 38 Se 5.822846 10.084538 4.326794 5.714464 7.745495 39 Cd 10.678540 4.284749 11.400939 8.520432 11.390114 40 Se 12.756345 4.621801 11.872645 10.632461 11.909643 41 Cd 8.432104 11.398522 4.227801 8.250563 8.547580 42 Se 10.813084 11.875136 4.600746 10.410020 9.021898 43 Cd 10.835615 6.876240 6.860011 10.732444 2.652704 44 Se 8.061334 7.766563 7.752978 8.512088 4.329178 45 Se 12.715532 9.056265 8.982759 12.896955 4.561775 46 Cd 10.631657 8.609395 8.640402 11.021715 4.322023 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.357008 0.000000 33 Cd 6.830406 3.513314 0.000000 34 Cd 7.867485 6.825664 4.356474 0.000000 35 Cd 3.991638 7.425595 9.313130 9.300024 0.000000 36 Cd 9.291711 9.295534 7.424363 4.010074 8.949117 37 Se 2.645705 6.864645 8.919172 8.919558 4.027762 38 Se 8.940801 8.934388 6.876344 2.647859 9.953518 39 Cd 4.174551 8.463594 10.752008 10.759589 2.970301 40 Se 5.803966 9.634774 11.831454 11.792533 2.618831 41 Cd 10.759534 10.723972 8.430376 4.154116 10.986264 42 Se 11.796785 11.809519 9.618383 5.814177 11.262653 43 Cd 7.413119 3.996329 4.005837 7.415940 8.972939 44 Se 6.871962 2.646955 2.647947 6.873446 9.953809 45 Se 9.619708 5.804592 5.774729 9.573242 11.327771 46 Cd 8.456252 4.172373 4.212572 8.498544 10.972250 36 37 38 39 40 36 Cd 0.000000 37 Se 9.944981 0.000000 38 Se 4.032941 9.246072 0.000000 39 Cd 10.987157 2.631247 11.070997 0.000000 40 Se 11.250529 4.994604 12.193131 2.571762 0.000000 41 Cd 2.944626 11.074187 2.632800 12.510925 13.189675 42 Se 2.616844 12.207113 5.007302 13.205382 13.393326 43 Cd 8.951037 9.941547 9.946735 10.969229 11.331113 44 Se 9.948396 9.219790 9.239804 11.028496 12.246140 45 Se 11.258246 12.230866 12.190909 13.222185 13.540149 46 Cd 10.993901 11.017554 11.066715 12.428889 13.228580 41 42 43 44 45 41 Cd 0.000000 42 Se 2.570967 0.000000 43 Cd 10.915829 11.286065 0.000000 44 Se 11.002569 12.229383 4.028975 0.000000 45 Se 13.107823 13.429443 2.620016 4.994153 0.000000 46 Cd 12.429665 13.237590 2.973931 2.628186 2.574803 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.186712 -0.035029 2.917568 2 6 0 -0.890575 -0.763177 7.952718 3 34 0 0.232474 0.049767 -1.497148 4 6 0 -1.512739 -0.656423 6.537340 5 48 0 -2.264192 0.383995 -2.215717 6 6 0 -2.787535 0.200846 6.100808 7 48 0 1.832471 2.101423 -1.801504 8 6 0 -4.225064 -0.054808 6.534467 9 48 0 1.261827 -2.320797 -1.920982 10 8 0 -4.867912 0.551663 7.376377 11 1 0 -2.593331 1.258617 6.297421 12 34 0 -2.807628 0.310838 2.010868 13 8 0 0.331879 -0.970953 8.030188 14 34 0 1.492063 2.133425 2.447817 15 8 0 -1.614942 -0.709878 9.100506 16 34 0 0.893275 -2.537662 2.328155 17 8 0 -4.839643 -1.028908 5.758175 18 34 0 -3.286982 2.761556 -1.996172 19 1 0 -1.141982 -1.187289 9.821944 20 34 0 -3.856116 -1.668323 -2.150822 21 1 0 -5.606448 -1.417054 6.237213 22 48 0 -3.533702 -1.744195 0.480061 23 16 0 -0.084964 -0.003320 5.493064 24 48 0 -2.963485 2.580030 0.628978 25 34 0 4.359280 1.756784 -1.285554 26 1 0 -1.719204 -1.697833 6.258531 27 34 0 0.810529 4.484693 -1.600060 28 34 0 -0.322392 -4.378944 -1.855016 29 1 0 -2.824233 0.028282 5.022044 30 34 0 3.784345 -2.667502 -1.403916 31 48 0 0.256087 3.933104 0.937421 32 48 0 3.700798 1.282890 1.243780 33 48 0 3.253585 -2.200658 1.152860 34 48 0 -0.747927 -3.866930 0.716623 35 48 0 -1.686803 4.833670 -2.431159 36 48 0 -2.807902 -4.040262 -2.719531 37 34 0 -2.121456 4.904586 1.572454 38 34 0 -3.305813 -4.260541 1.276489 39 48 0 -2.635302 6.676590 -0.303559 40 34 0 -2.718334 7.209479 -2.818136 41 48 0 -4.166039 -5.733035 -0.729354 42 34 0 -4.358004 -6.075412 -3.270180 43 48 0 5.414533 -0.617752 -1.825637 44 34 0 5.171476 -0.701656 2.195125 45 34 0 8.003963 -1.008618 -1.906625 46 48 0 7.203219 -0.871577 0.536659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0094189 0.0092713 0.0068895 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5303.6124714613 Hartrees. Warning! Se atom 3 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 20 may be hypervalent but has no d functions. Warning! Se atom 25 may be hypervalent but has no d functions. Warning! Se atom 27 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 30 may be hypervalent but has no d functions. Warning! Se atom 37 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 19878 LenP2D= 48786. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 0.5017 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. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1384.27648796 A.U. after 24 cycles Convg = 0.8453D-08 -V/T = 2.1926 = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5015 = 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= 23005 NPrTT= 81356 LenC2= 19878 LenP2D= 48786. 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 0.005448707 -0.004962096 0.021595024 2 6 -0.013333093 0.005769263 0.009938735 3 34 -0.000269580 -0.000008148 -0.000272816 4 6 0.023633549 -0.000816539 -0.013221298 5 48 -0.002932036 -0.000445756 0.006728426 6 6 -0.008710669 0.003804577 0.001924095 7 48 0.002591526 -0.003679048 0.006000582 8 6 -0.011524858 -0.011572871 0.003691099 9 48 0.002558566 0.002870133 0.006509251 10 8 0.003374947 0.015123095 -0.020579152 11 1 -0.001794726 0.000628544 0.000215003 12 34 -0.001361036 0.000848003 -0.006414749 13 8 -0.008578602 -0.006454476 0.001193839 14 34 -0.000535425 0.000102215 -0.006860752 15 8 0.027181059 -0.010481263 -0.002075832 16 34 -0.001066093 0.000367863 -0.005887949 17 8 -0.012227274 -0.015158539 0.000082005 18 34 0.015724983 -0.001231875 0.001561381 19 1 -0.000858361 0.008536820 -0.000788621 20 34 0.015609521 0.000181852 0.001646528 21 1 0.006985384 0.003742104 0.004353104 22 48 0.004962721 0.006638730 0.000956148 23 16 -0.007598402 0.007860199 -0.007101605 24 48 0.004980223 -0.007084448 0.000192352 25 34 -0.007118955 0.013443536 0.004836837 26 1 -0.001411973 -0.000933377 0.002437894 27 34 -0.007769193 0.012914408 0.004894552 28 34 -0.008145031 -0.013439852 0.002453776 29 1 0.001065364 0.004803673 0.004424111 30 34 -0.007527644 -0.013835324 0.002788197 31 48 -0.008040933 0.000959899 0.001925474 32 48 0.003658662 0.007466721 0.001154625 33 48 0.003493945 -0.008032009 -0.000129848 34 48 -0.008252956 -0.000615477 0.001830233 35 48 -0.002615713 -0.008473919 0.014221096 36 48 -0.002307611 0.007327490 0.016277013 37 34 0.004799407 0.013484748 -0.017920061 38 34 0.004323069 -0.010883022 -0.019470660 39 48 0.004650463 0.006389434 -0.001651319 40 34 0.002592693 0.006893479 -0.004303656 41 48 0.004535690 -0.006963477 -0.003700244 42 34 0.002386520 -0.006424270 -0.005260461 43 48 0.010269815 -0.001709721 0.013313418 44 34 -0.015532226 0.002315013 -0.016530103 45 34 -0.007769031 0.001246447 -0.003399275 46 48 -0.007545394 -0.000512739 -0.001576398 ------------------------------------------------------------------- Cartesian Forces: Max 0.027181059 RMS 0.008277237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.039935228 RMS 0.005786411 Search for a local minimum. Step number 4 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.22D-02 DEPred=-7.13D-02 R= 1.01D+00 SS= 1.41D+00 RLast= 6.46D-01 DXNew= 8.4853D-01 1.9382D+00 Trust test= 1.01D+00 RLast= 6.46D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00235 0.00246 0.00498 Eigenvalues --- 0.00525 0.00647 0.00891 0.00896 0.00952 Eigenvalues --- 0.01131 0.01295 0.01304 0.01336 0.01367 Eigenvalues --- 0.01431 0.01622 0.01730 0.01737 0.02000 Eigenvalues --- 0.02010 0.02664 0.02823 0.03027 0.03064 Eigenvalues --- 0.03234 0.03631 0.03780 0.03896 0.03910 Eigenvalues --- 0.04112 0.04328 0.04379 0.04535 0.04799 Eigenvalues --- 0.04842 0.04996 0.05168 0.06157 0.06725 Eigenvalues --- 0.06762 0.07216 0.07342 0.07450 0.07505 Eigenvalues --- 0.07553 0.07717 0.07976 0.07983 0.08260 Eigenvalues --- 0.08330 0.08435 0.08576 0.08580 0.08638 Eigenvalues --- 0.08657 0.08805 0.08862 0.08872 0.08892 Eigenvalues --- 0.09105 0.09193 0.09312 0.09335 0.09337 Eigenvalues --- 0.09359 0.09462 0.09499 0.09599 0.09604 Eigenvalues --- 0.09658 0.09711 0.09934 0.10032 0.10303 Eigenvalues --- 0.10314 0.10334 0.10358 0.10380 0.10675 Eigenvalues --- 0.11075 0.11176 0.11236 0.11276 0.11340 Eigenvalues --- 0.11554 0.11577 0.11612 0.11973 0.12008 Eigenvalues --- 0.12347 0.12362 0.12619 0.12717 0.13885 Eigenvalues --- 0.14017 0.14030 0.14348 0.15222 0.15271 Eigenvalues --- 0.15428 0.15537 0.15682 0.15892 0.15992 Eigenvalues --- 0.16003 0.16525 0.17217 0.17423 0.17497 Eigenvalues --- 0.19062 0.19121 0.20580 0.21837 0.23865 Eigenvalues --- 0.24658 0.24960 0.25073 0.26900 0.27607 Eigenvalues --- 0.28519 0.28619 0.29029 0.37198 0.37243 Eigenvalues --- 0.37310 0.40828 0.40949 0.42140 0.54850 Eigenvalues --- 0.55417 0.56130 RFO step: Lambda=-5.81753304D-02 EMin= 2.30018471D-03 Quartic linear search produced a step of 0.96427. Iteration 1 RMS(Cart)= 0.14986471 RMS(Int)= 0.00749233 Iteration 2 RMS(Cart)= 0.01780348 RMS(Int)= 0.00064876 Iteration 3 RMS(Cart)= 0.00025573 RMS(Int)= 0.00063648 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00063648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.28141 0.00311 0.03750 0.00570 0.04296 5.32437 R2 5.25777 0.00346 0.03494 0.00492 0.03961 5.29738 R3 5.26991 0.00441 0.04485 0.00388 0.04855 5.31846 R4 4.87115 0.01646 0.12592 0.05829 0.18421 5.05536 R5 2.92864 -0.00950 -0.02215 -0.02028 -0.04243 2.88621 R6 2.34780 0.00883 -0.10088 0.09717 -0.00371 2.34409 R7 2.56681 0.01224 -0.01002 0.03699 0.02696 2.59377 R8 4.95000 0.01028 0.08318 0.02947 0.11366 5.06366 R9 4.95019 0.00999 0.08246 0.02779 0.11124 5.06142 R10 4.94905 0.01005 0.08396 0.02635 0.11131 5.06037 R11 3.01799 -0.02108 -0.03190 -0.04979 -0.08169 2.93630 R12 3.56332 0.00939 0.07757 -0.01673 0.06083 3.62416 R13 2.07431 0.00112 0.01604 -0.00696 0.00908 2.08339 R14 4.90860 0.01090 0.09106 0.03292 0.12462 5.03322 R15 4.90981 0.01090 0.09048 0.03328 0.12438 5.03420 R16 2.87829 -0.00324 -0.03279 0.01732 -0.01547 2.86282 R17 2.06599 0.00072 0.01399 -0.00758 0.00641 2.07240 R18 2.06565 0.00308 0.02323 -0.01012 0.01311 2.07876 R19 4.91683 0.01095 0.08891 0.03409 0.12366 5.04049 R20 4.91508 0.01072 0.08890 0.03233 0.12189 5.03697 R21 2.30661 0.02421 -0.12587 0.18313 0.05726 2.36387 R22 2.62475 0.00880 -0.00969 0.02953 0.01984 2.64459 R23 4.90968 0.01107 0.09122 0.03397 0.12585 5.03553 R24 4.90989 0.01109 0.09045 0.03499 0.12611 5.03601 R25 5.03310 0.00373 0.03089 0.00351 0.03381 5.06691 R26 5.02935 0.00369 0.03005 0.00424 0.03375 5.06310 R27 5.01678 0.00382 0.03116 0.00823 0.03876 5.05554 R28 5.01815 0.00379 0.03126 0.00670 0.03730 5.05545 R29 1.86316 -0.00173 0.00821 -0.00841 -0.00019 1.86297 R30 5.02324 0.00350 0.02736 0.00738 0.03416 5.05740 R31 5.02025 0.00360 0.02826 0.00921 0.03688 5.05713 R32 1.85936 -0.00028 0.00914 -0.00580 0.00333 1.86270 R33 5.01010 0.00749 0.06442 0.02819 0.09288 5.10298 R34 5.01524 0.01119 0.08966 0.03498 0.12450 5.13974 R35 5.01089 0.00773 0.06562 0.02849 0.09433 5.10522 R36 5.01696 0.01092 0.08844 0.03393 0.12226 5.13921 R37 5.00625 0.01223 0.09644 0.04369 0.13995 5.14620 R38 5.00072 0.01215 0.09608 0.04303 0.13899 5.13971 R39 5.01960 0.00779 0.06708 0.02722 0.09447 5.11407 R40 5.01532 0.01082 0.08669 0.03343 0.12002 5.13534 R41 5.01774 0.00762 0.06720 0.02694 0.09434 5.11207 R42 5.01728 0.01114 0.08795 0.03550 0.12334 5.14062 R43 5.01991 0.00740 0.06607 0.02563 0.09194 5.11185 R44 5.01396 0.01115 0.08782 0.03776 0.12549 5.13945 R45 5.01285 0.00770 0.06710 0.02686 0.09420 5.10705 R46 5.01288 0.01093 0.08720 0.03547 0.12256 5.13544 R47 4.99966 0.01206 0.09595 0.04262 0.13837 5.13802 R48 5.00202 0.01203 0.09582 0.04297 0.13855 5.14057 R49 5.00390 0.01216 0.09741 0.04184 0.13910 5.14300 R50 5.00373 0.01210 0.09668 0.04112 0.13759 5.14132 R51 5.61305 0.01125 0.08399 0.07980 0.16442 5.77747 R52 4.94887 0.00666 0.05364 0.02471 0.07876 5.02764 R53 5.56454 0.01219 0.08935 0.08380 0.17384 5.73838 R54 4.94512 0.00686 0.05529 0.02530 0.08105 5.02617 R55 4.97234 0.00437 0.03680 0.00322 0.03922 5.01155 R56 4.97527 0.00432 0.03674 0.00304 0.03894 5.01421 R57 4.85993 -0.00196 -0.01832 -0.01493 -0.03439 4.82554 R58 4.85842 -0.00184 -0.01767 -0.01575 -0.03464 4.82378 R59 4.95111 0.00690 0.05499 0.02526 0.08066 5.03177 R60 5.61992 0.01117 0.08306 0.07920 0.16292 5.78283 R61 4.96655 0.00393 0.03382 0.00229 0.03530 5.00185 R62 4.86567 -0.00167 -0.01581 -0.01388 -0.03084 4.83483 A1 1.99831 0.00114 0.00634 0.00531 0.01104 2.00935 A2 1.98850 0.00118 0.00577 0.00669 0.01191 2.00042 A3 1.93868 -0.00171 -0.00011 0.00410 0.00432 1.94299 A4 2.01537 0.00095 0.00639 0.00539 0.01107 2.02643 A5 1.70650 -0.00158 -0.01555 -0.01128 -0.02659 1.67991 A6 1.77923 -0.00104 -0.00861 -0.01609 -0.02444 1.75479 A7 2.05271 0.01914 0.01746 0.08648 0.10366 2.15637 A8 2.15910 -0.03994 -0.07585 -0.11944 -0.19558 1.96351 A9 2.06985 0.02068 0.05714 0.03363 0.09047 2.16033 A10 2.03797 0.00068 0.00606 0.00611 0.01134 2.04931 A11 2.03278 0.00077 0.00603 0.00659 0.01182 2.04460 A12 2.03764 0.00075 0.00667 0.00649 0.01232 2.04996 A13 2.22315 -0.02846 -0.01551 -0.12288 -0.13870 2.08445 A14 1.79842 0.01558 0.04377 0.03048 0.07729 1.87571 A15 1.81536 0.00586 -0.01556 0.03218 0.01586 1.83122 A16 1.84119 0.00554 -0.01431 0.06591 0.05445 1.89564 A17 1.86471 0.00826 0.01519 0.02395 0.03727 1.90198 A18 1.90748 -0.00598 -0.01559 -0.02736 -0.04428 1.86319 A19 2.05885 0.00065 0.00017 0.00153 0.00189 2.06074 A20 2.06730 0.00054 -0.00013 0.00098 0.00104 2.06834 A21 2.07105 -0.00260 -0.01039 -0.00941 -0.02119 2.04986 A22 2.19622 -0.03518 -0.03469 -0.12745 -0.16096 2.03526 A23 1.90541 0.00938 0.01967 0.02642 0.04575 1.95116 A24 1.78422 0.00965 -0.00258 0.05170 0.05020 1.83442 A25 1.85339 0.01232 0.01819 0.03367 0.05150 1.90489 A26 1.79548 0.01024 0.01072 0.03473 0.04679 1.84227 A27 1.91366 -0.00523 -0.01430 -0.01078 -0.02766 1.88600 A28 2.05600 0.00068 0.00060 0.00174 0.00254 2.05855 A29 2.05859 0.00077 0.00144 0.00168 0.00329 2.06188 A30 2.08012 -0.00284 -0.01228 -0.01016 -0.02371 2.05641 A31 2.22692 -0.00526 0.00528 -0.01335 -0.00816 2.21877 A32 1.95648 -0.00789 -0.05163 0.00419 -0.04754 1.90894 A33 2.09546 0.01328 0.04467 0.01218 0.05675 2.15221 A34 2.06381 0.00057 0.00038 0.00080 0.00138 2.06519 A35 2.06028 0.00066 0.00028 0.00164 0.00212 2.06240 A36 2.07286 -0.00262 -0.01085 -0.00939 -0.02160 2.05127 A37 1.92477 0.00037 0.00338 0.00006 0.00355 1.92832 A38 1.90592 0.00057 0.00431 0.00161 0.00609 1.91201 A39 1.92141 0.00001 0.00466 0.00122 0.00511 1.92652 A40 1.92142 0.00034 0.00273 -0.00035 0.00250 1.92392 A41 1.90582 0.00045 0.00264 0.00036 0.00316 1.90898 A42 1.92453 -0.00001 0.00298 0.00151 0.00380 1.92834 A43 1.92144 0.00306 0.01567 0.00178 0.01745 1.93889 A44 1.90027 0.00056 0.00349 0.00099 0.00469 1.90496 A45 1.91558 0.00030 0.00297 -0.00084 0.00228 1.91787 A46 1.92174 0.00007 0.00314 0.00276 0.00513 1.92687 A47 1.92771 0.00351 0.01487 0.00820 0.02308 1.95078 A48 1.54377 0.00076 0.00656 0.00806 0.01505 1.55882 A49 2.05261 -0.00269 -0.00899 -0.00876 -0.01738 2.03523 A50 1.71346 -0.00189 -0.00938 -0.00710 -0.01642 1.69703 A51 1.54368 0.00080 0.00674 0.00844 0.01561 1.55929 A52 2.04707 -0.00262 -0.00868 -0.00860 -0.01688 2.03019 A53 1.71021 -0.00183 -0.00894 -0.00654 -0.01538 1.69483 A54 2.19115 0.00038 0.00263 0.00061 0.00311 2.19426 A55 2.13726 -0.00358 -0.01575 -0.01669 -0.03267 2.10458 A56 1.91337 0.00317 0.01255 0.01593 0.02885 1.94222 A57 2.11669 -0.00893 0.01982 -0.03326 -0.01345 2.10325 A58 2.18909 0.00052 0.00362 0.00128 0.00472 2.19382 A59 2.14744 -0.00385 -0.01719 -0.01784 -0.03521 2.11223 A60 1.90891 0.00326 0.01277 0.01631 0.02943 1.93833 A61 1.54250 0.00089 0.00717 0.00936 0.01700 1.55950 A62 2.05364 -0.00284 -0.01004 -0.00976 -0.01943 2.03421 A63 1.70391 -0.00174 -0.00769 -0.00568 -0.01332 1.69059 A64 1.53650 0.00085 0.00731 0.00935 0.01712 1.55362 A65 2.05530 -0.00276 -0.00992 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1.05797 0.00267 0.02107 0.00033 0.02044 1.07840 D44 3.08385 0.00535 0.01170 0.02445 0.03630 3.12016 D45 3.00586 0.00040 -0.03490 0.02397 -0.01034 2.99552 D46 -1.04386 -0.00421 -0.01677 -0.01913 -0.03534 -1.07920 D47 0.98202 -0.00153 -0.02614 0.00499 -0.01947 0.96255 D48 0.97716 0.00081 -0.01741 0.01296 -0.00518 0.97198 D49 -3.07256 -0.00380 0.00072 -0.03014 -0.03017 -3.10273 D50 -1.04668 -0.00112 -0.00865 -0.00601 -0.01430 -1.06098 D51 2.90976 0.00823 -0.04228 0.00018 -0.04451 2.86525 D52 -1.01195 -0.01286 -0.04219 -0.08838 -0.12821 -1.14016 D53 0.98736 -0.00325 -0.03944 -0.03968 -0.07908 0.90828 D54 -1.12086 0.00068 0.00090 -0.00253 -0.00146 -1.12232 D55 0.59682 -0.00119 -0.00669 -0.00676 -0.01311 0.58372 D56 1.58095 -0.00257 -0.02506 -0.01890 -0.04269 1.53826 D57 -2.98454 -0.00444 -0.03265 -0.02313 -0.05434 -3.03889 D58 1.12522 -0.00080 -0.00201 0.00173 -0.00039 1.12483 D59 -0.58849 0.00097 0.00495 0.00513 0.00979 -0.57870 D60 -1.57446 0.00244 0.02402 0.01805 0.04084 -1.53362 D61 2.99501 0.00421 0.03099 0.02145 0.05103 3.04604 D62 1.79276 -0.00196 0.04980 -0.00843 0.04166 1.83442 D63 -1.44971 0.00036 0.02939 0.02764 0.05737 -1.39234 D64 -0.46150 0.00284 0.03050 0.03359 0.06469 -0.39682 D65 2.57921 0.00516 0.01010 0.06966 0.08040 2.65961 D66 -2.47177 -0.00053 0.03497 0.01761 0.05162 -2.42015 D67 0.56895 0.00179 0.01456 0.05367 0.06733 0.63628 D68 -1.11579 0.00060 -0.00010 -0.00346 -0.00339 -1.11918 D69 0.59049 -0.00102 -0.00542 -0.00538 -0.01057 0.57993 D70 1.57781 -0.00252 -0.02503 -0.01905 -0.04270 1.53511 D71 -2.99909 -0.00414 -0.03035 -0.02096 -0.04988 -3.04897 D72 1.11930 -0.00062 -0.00022 0.00318 0.00277 1.12206 D73 -0.58084 0.00101 0.00475 0.00492 0.00941 -0.57144 D74 -1.57364 0.00253 0.02495 0.01878 0.04236 -1.53128 D75 3.00940 0.00415 0.02992 0.02052 0.04900 3.05840 D76 2.77008 0.00718 0.07977 0.06491 0.14476 2.91484 D77 -0.46384 0.00821 0.05962 0.09630 0.15584 -0.30800 D78 -1.12494 0.00062 0.00035 -0.00249 -0.00199 -1.12693 D79 0.58927 -0.00108 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0.01662 3.04585 D98 1.91362 -0.00073 -0.00496 -0.00694 -0.01209 1.90154 D99 -0.91161 -0.00083 -0.00277 -0.00674 -0.00971 -0.92132 D100 -0.19967 -0.00143 -0.01187 -0.00768 -0.01966 -0.21932 D101 -3.02490 -0.00153 -0.00969 -0.00748 -0.01728 -3.04218 D102 -1.90292 0.00064 0.00468 0.00551 0.01031 -1.89261 D103 0.91436 0.00081 0.00263 0.00657 0.00940 0.92376 D104 0.19793 0.00140 0.01237 0.00679 0.01927 0.21719 D105 3.01521 0.00157 0.01032 0.00785 0.01836 3.03356 D106 1.89330 -0.00049 -0.00395 -0.00444 -0.00852 1.88478 D107 -0.93569 -0.00073 -0.00197 -0.00520 -0.00732 -0.94301 D108 -0.19829 -0.00141 -0.01203 -0.00686 -0.01902 -0.21730 D109 -3.02728 -0.00165 -0.01004 -0.00762 -0.01782 -3.04510 D110 -0.41952 -0.00048 0.00170 -0.00046 0.00129 -0.41824 D111 2.43598 -0.00133 -0.00400 -0.00412 -0.00817 2.42781 D112 -2.47331 0.00222 0.01022 0.00753 0.01749 -2.45582 D113 0.38219 0.00136 0.00452 0.00387 0.00803 0.39022 D114 -0.62230 0.00008 0.00035 -0.00349 -0.00353 -0.62584 D115 -2.45226 0.00094 0.00209 0.00249 0.00441 -2.44785 D116 2.87916 0.00393 0.02446 0.02184 0.04481 2.92397 D117 0.99281 -0.00050 0.00128 0.00047 0.00225 0.99506 D118 -0.83716 0.00036 0.00302 0.00646 0.01020 -0.82696 D119 -1.78891 0.00334 0.02539 0.02581 0.05059 -1.73832 D120 0.40866 0.00066 -0.00012 0.00138 0.00123 0.40989 D121 -2.43188 0.00135 0.00445 0.00455 0.00907 -2.42282 D122 2.45669 -0.00195 -0.00828 -0.00637 -0.01435 2.44234 D123 -0.38385 -0.00126 -0.00370 -0.00320 -0.00651 -0.39037 D124 0.62743 -0.00003 -0.00018 0.00387 0.00409 0.63152 D125 2.44195 -0.00087 -0.00201 -0.00206 -0.00393 2.43802 D126 -2.87781 -0.00402 -0.02558 -0.02258 -0.04657 -2.92438 D127 -0.98496 0.00044 -0.00170 -0.00092 -0.00308 -0.98804 D128 0.82956 -0.00039 -0.00353 -0.00685 -0.01110 0.81846 D129 1.79299 -0.00355 -0.02710 -0.02737 -0.05373 1.73926 D130 -1.34044 -0.00199 -0.00585 -0.01176 -0.01794 -1.35838 D131 -3.12697 0.00109 0.00444 -0.00123 0.00330 -3.12367 D132 1.51117 -0.00190 -0.00668 -0.01151 -0.01872 1.49245 D133 -0.27536 0.00119 0.00361 -0.00098 0.00251 -0.27284 D134 1.35955 0.00178 0.00398 0.01068 0.01499 1.37454 D135 -3.12232 -0.00150 -0.00709 -0.00032 -0.00746 -3.12978 D136 -1.50416 0.00179 0.00559 0.01066 0.01676 -1.48741 D137 0.29715 -0.00149 -0.00549 -0.00033 -0.00569 0.29147 D138 -0.41744 -0.00060 0.00002 -0.00068 -0.00053 -0.41797 D139 2.44203 -0.00147 -0.00577 -0.00532 -0.01117 2.43085 D140 -2.47169 0.00221 0.00944 0.00811 0.01739 -2.45430 D141 0.38778 0.00134 0.00365 0.00347 0.00674 0.39452 D142 -0.62107 -0.00007 -0.00062 -0.00519 -0.00619 -0.62726 D143 2.89086 0.00343 0.02204 0.01924 0.03953 2.93039 D144 -2.46342 0.00077 0.00168 0.00142 0.00284 -2.46058 D145 0.98771 -0.00042 0.00187 0.00097 0.00328 0.99099 D146 -1.78356 0.00308 0.02453 0.02540 0.04900 -1.73455 D147 -0.85465 0.00042 0.00417 0.00758 0.01231 -0.84234 D148 0.41601 0.00065 0.00000 0.00141 0.00128 0.41730 D149 -2.44353 0.00150 0.00636 0.00587 0.01233 -2.43121 D150 2.47105 -0.00208 -0.00926 -0.00675 -0.01582 2.45523 D151 -0.38850 -0.00124 -0.00290 -0.00230 -0.00478 -0.39328 D152 0.61478 -0.00002 0.00023 0.00431 0.00490 0.61969 D153 2.45534 -0.00085 -0.00199 -0.00220 -0.00393 2.45140 D154 -2.89769 -0.00359 -0.02300 -0.02034 -0.04161 -2.93930 D155 -0.98597 0.00035 -0.00259 -0.00202 -0.00505 -0.99102 D156 0.85458 -0.00049 -0.00481 -0.00853 -0.01389 0.84069 D157 1.78474 -0.00322 -0.02582 -0.02667 -0.05157 1.73318 D158 -0.42150 -0.00054 0.00068 -0.00118 -0.00041 -0.42190 D159 2.44289 -0.00133 -0.00519 -0.00517 -0.01044 2.43244 D160 -2.47294 0.00211 0.00950 0.00651 0.01576 -2.45718 D161 0.39145 0.00132 0.00363 0.00252 0.00572 0.39717 D162 -0.62905 0.00011 0.00059 -0.00390 -0.00371 -0.63276 D163 -2.47401 0.00101 0.00334 0.00297 0.00607 -2.46794 D164 2.88107 0.00382 0.02512 0.02169 0.04502 2.92609 D165 0.98113 -0.00041 0.00204 0.00203 0.00449 0.98562 D166 -0.86383 0.00049 0.00480 0.00891 0.01427 -0.84956 D167 -1.79194 0.00331 0.02657 0.02763 0.05322 -1.73872 D168 0.42149 0.00053 -0.00114 0.00109 -0.00015 0.42134 D169 -2.43176 0.00142 0.00501 0.00498 0.01002 -2.42174 D170 2.47364 -0.00230 -0.01065 -0.00776 -0.01818 2.45547 D171 -0.37960 -0.00141 -0.00450 -0.00386 -0.00800 -0.38761 D172 0.62095 -0.00001 -0.00014 0.00494 0.00523 0.62617 D173 -2.88139 -0.00382 -0.02401 -0.02002 -0.04251 -2.92390 D174 2.44849 -0.00089 -0.00220 -0.00096 -0.00295 2.44554 D175 -0.99408 0.00054 -0.00086 -0.00049 -0.00184 -0.99592 D176 1.78676 -0.00326 -0.02474 -0.02545 -0.04958 1.73719 D177 0.83346 -0.00034 -0.00292 -0.00638 -0.01001 0.82345 D178 -1.35556 -0.00192 -0.00580 -0.01134 -0.01746 -1.37302 D179 3.09947 0.00137 0.00703 0.00106 0.00805 3.10752 D180 1.51701 -0.00202 -0.00851 -0.01287 -0.02190 1.49511 D181 -0.31114 0.00127 0.00432 -0.00046 0.00361 -0.30753 D182 1.35598 0.00182 0.00535 0.01040 0.01606 1.37204 D183 -3.09870 -0.00147 -0.00670 -0.00219 -0.00888 -3.10758 D184 -1.51313 0.00197 0.00753 0.01206 0.02010 -1.49303 D185 0.31538 -0.00132 -0.00452 -0.00053 -0.00485 0.31053 D186 -1.35995 -0.00167 -0.00415 -0.00974 -0.01424 -1.37419 D187 3.12166 0.00160 0.00706 0.00114 0.00825 3.12991 D188 1.50301 -0.00177 -0.00606 -0.01069 -0.01727 1.48574 D189 -0.29857 0.00150 0.00515 0.00019 0.00522 -0.29335 D190 1.36086 0.00190 0.00610 0.01125 0.01768 1.37854 D191 -3.09440 -0.00125 -0.00630 -0.00059 -0.00690 -3.10130 D192 -1.51319 0.00189 0.00788 0.01229 0.02069 -1.49250 D193 0.31473 -0.00126 -0.00452 0.00045 -0.00388 0.31085 D194 1.00184 0.00161 0.00701 0.00543 0.01220 1.01404 D195 -1.03936 -0.00166 -0.00543 -0.00323 -0.00856 -1.04793 D196 -0.98596 -0.00161 -0.00704 -0.00517 -0.01196 -0.99792 D197 1.05406 0.00163 0.00526 0.00302 0.00813 1.06220 D198 -0.74374 0.00068 0.00234 0.00239 0.00465 -0.73909 D199 -0.65903 -0.00010 -0.00190 -0.00353 -0.00565 -0.66469 D200 0.77014 -0.00050 -0.00224 -0.00297 -0.00499 0.76516 D201 0.85485 -0.00128 -0.00648 -0.00888 -0.01529 0.83956 D202 0.72173 -0.00050 -0.00126 -0.00162 -0.00284 0.71888 D203 0.61831 0.00008 0.00139 0.00364 0.00520 0.62351 D204 -0.78853 0.00056 0.00284 0.00341 0.00606 -0.78247 D205 -0.89195 0.00114 0.00548 0.00867 0.01410 -0.87784 D206 1.04186 0.00177 0.00641 0.00369 0.01001 1.05187 D207 -1.00071 -0.00167 -0.00728 -0.00557 -0.01262 -1.01333 D208 -0.77470 0.00047 0.00185 0.00348 0.00512 -0.76958 D209 -0.86004 0.00124 0.00616 0.00823 0.01432 -0.84572 D210 0.74191 -0.00067 -0.00193 -0.00211 -0.00399 0.73792 D211 0.65657 0.00009 0.00239 0.00263 0.00522 0.66179 Item Value Threshold Converged? Maximum Force 0.039935 0.000450 NO RMS Force 0.005786 0.000300 NO Maximum Displacement 1.040065 0.001800 NO RMS Displacement 0.153025 0.001200 NO Predicted change in Energy=-6.328072D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.062837 0.251804 -4.248849 2 6 0 -5.364707 -0.087284 -9.505762 3 34 0 -4.673389 -0.151623 0.274984 4 6 0 -4.563394 -0.117097 -8.205878 5 48 0 -2.003437 -0.231051 0.487483 6 6 0 -3.175801 0.579771 -8.148201 7 48 0 -5.904235 2.103737 1.031387 8 6 0 -2.088858 0.001645 -9.031016 9 48 0 -5.995517 -2.454735 0.619122 10 8 0 -1.647209 0.482733 -10.097912 11 1 0 -3.253666 1.657941 -8.333026 12 34 0 -2.273818 0.145583 -3.863357 13 8 0 -6.602172 -0.160789 -9.550131 14 34 0 -6.307044 2.580047 -3.305741 15 8 0 -4.560801 -0.071797 -10.618158 16 34 0 -6.409776 -2.165998 -3.738073 17 8 0 -1.546386 -1.132825 -8.416861 18 34 0 -0.656322 2.050909 0.219189 19 1 0 -5.064635 -0.334928 -11.423636 20 34 0 -0.742581 -2.485310 -0.164714 21 1 0 -0.987455 -1.653716 -9.039653 22 48 0 -1.572733 -2.174557 -2.716721 23 16 0 -5.675341 0.618099 -6.827076 24 48 0 -1.499859 2.210112 -2.341113 25 34 0 -8.567077 2.179994 0.897163 26 1 0 -4.436769 -1.187659 -7.974946 27 34 0 -4.579598 4.403195 0.781506 28 34 0 -4.766701 -4.727618 -0.032468 29 1 0 -2.825144 0.435234 -7.115622 30 34 0 -8.656577 -2.410174 0.482448 31 48 0 -4.570804 4.052780 -1.900881 32 48 0 -8.408627 1.912103 -1.791131 33 48 0 -8.484740 -1.689218 -2.116474 34 48 0 -4.732370 -3.922750 -2.614799 35 48 0 -1.882859 4.303347 1.124520 36 48 0 -2.074013 -4.801774 0.342492 37 34 0 -2.181971 4.762189 -2.988435 38 34 0 -2.362014 -4.547322 -3.795204 39 48 0 -1.069566 6.245440 -1.092223 40 34 0 -0.452354 6.533206 1.368862 41 48 0 -1.371410 -6.381694 -2.153756 42 34 0 -0.770122 -7.116505 0.215729 43 48 0 -9.874967 -0.152737 1.379460 44 34 0 -10.323233 0.222016 -2.728028 45 34 0 -12.509759 -0.177412 1.763166 46 48 0 -12.066352 0.122689 -0.738666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.276480 0.000000 3 Se 4.558453 9.805359 0.000000 4 C 4.005447 1.527315 8.481646 0.000000 5 Cd 5.659144 10.544370 2.679573 9.063161 0.000000 6 C 4.344354 2.660685 8.586487 1.553823 8.752537 7 Cd 5.658489 10.776046 2.678390 9.594634 4.578569 8 C 5.637042 3.311265 9.659448 2.611184 9.521725 9 Cd 5.647334 10.417102 2.677831 9.241003 4.571521 10 O 6.777269 3.807276 10.823916 3.527567 10.615412 11 H 4.683035 2.979533 8.909993 2.209596 9.106741 12 Se 2.817537 6.437745 4.792926 4.916162 4.375473 13 O 5.535646 1.240440 10.012651 2.442446 11.041149 14 Se 2.803252 6.814904 4.790870 5.858860 6.388415 15 O 6.397253 1.372563 10.894016 2.412707 11.397400 16 Se 2.814410 6.219281 4.814289 5.250561 6.404308 17 O 5.626272 4.105902 9.289191 3.190384 8.961552 18 Se 6.528209 11.014328 4.581604 9.536625 2.663465 19 H 7.198738 1.956939 11.706596 3.263842 12.298637 20 Se 6.544965 10.694380 4.592460 9.212349 2.663982 21 H 6.572027 4.672397 10.129405 3.980416 9.686201 22 Cd 4.518348 8.051513 4.759899 6.580885 3.772219 23 S 2.675180 2.787368 7.213573 1.917820 8.228408 24 Cd 4.491017 8.458562 4.742684 7.014030 3.770123 25 Se 6.517596 11.118299 4.580867 10.206441 7.004452 26 H 4.043243 2.101260 8.318095 1.102482 8.857138 27 Se 6.540033 11.252052 4.583855 10.060137 5.310301 28 Se 6.531478 10.565681 4.587261 9.386312 5.303309 29 H 3.641332 3.526354 7.640777 2.124909 7.676349 30 Se 6.510473 10.770170 4.583653 9.874176 7.000919 31 Cd 4.494716 8.695093 4.735178 7.559161 5.535961 32 Cd 4.471161 8.531033 4.741286 7.749351 7.128229 33 Cd 4.474819 8.179387 4.754962 7.411433 7.135413 34 Cd 4.495134 7.911765 4.751393 6.765479 5.540746 35 Cd 7.443141 12.016813 5.324990 10.666861 4.580516 36 Cd 7.453330 11.403648 5.327779 10.060708 4.573566 37 Se 5.498327 8.724835 6.403328 7.529961 6.086569 38 Se 5.525563 7.843378 6.421142 6.627745 6.090991 39 Cd 7.863471 11.372743 7.468548 10.163307 6.731458 40 Se 9.605792 13.646229 7.981269 12.361344 6.995561 41 Cd 7.875236 10.469862 7.457589 9.276967 6.723541 42 Se 9.625582 12.846305 7.984271 11.588964 7.000313 43 Cd 7.416072 11.782818 5.317545 10.958685 7.922294 44 Se 5.475907 8.403590 6.409245 7.955978 8.931057 45 Se 9.580460 13.343487 7.976468 12.748733 10.583622 46 Cd 7.835004 11.037124 7.467170 10.588254 10.143511 6 7 8 9 10 6 C 0.000000 7 Cd 9.696992 0.000000 8 C 1.514938 10.964845 0.000000 9 Cd 9.696647 4.577986 10.696772 0.000000 10 O 2.479392 12.025441 1.250907 11.932783 0.000000 11 H 1.096665 9.742509 2.141795 10.226084 2.660196 12 Se 4.400225 6.401001 5.172971 6.380071 6.275029 13 O 3.775428 10.843602 4.545973 10.442409 5.026514 14 Se 6.103704 4.381758 7.564391 6.391449 8.499787 15 O 2.905762 11.926845 2.938523 11.576409 3.011176 16 Se 6.119401 6.421367 7.168280 4.386357 8.375283 17 O 2.379108 10.896585 1.399458 10.158306 2.333694 18 Se 8.861446 5.310655 9.582167 6.997698 10.482538 19 H 3.890096 12.719261 3.833166 12.263284 3.755651 20 Se 8.891082 7.009471 9.306380 5.311184 10.406539 21 H 3.251462 11.820279 1.988311 10.909365 2.473783 22 Cd 6.297390 7.149407 6.698698 5.546834 7.845300 23 S 2.827462 8.000934 4.254436 8.061679 5.190621 24 Cd 6.260116 5.548297 7.069586 7.122831 7.948175 25 Se 10.651064 2.667312 12.053267 5.307629 13.101791 26 H 2.178042 9.700555 2.835914 8.825711 3.883148 27 Se 9.814727 2.665448 11.039158 7.004455 11.930242 28 Se 9.826721 7.006652 10.512403 2.664687 11.755516 29 H 1.100032 8.867832 2.097344 8.844741 3.206843 30 Se 10.652078 5.315271 11.809224 2.664940 13.017072 31 Cd 7.282639 3.764970 8.567997 7.122357 9.406592 32 Cd 8.340858 3.778268 9.798227 5.540910 10.805669 33 Cd 8.349543 5.563680 9.569597 3.777000 10.731847 34 Cd 7.301653 7.140482 7.972256 3.769464 9.215394 35 Cd 10.075717 4.584586 11.030956 7.927235 11.857302 36 Cd 10.112706 7.926617 10.532602 4.578571 11.709407 37 Se 6.715914 6.089465 7.693129 8.924213 8.315310 38 Se 6.774800 8.948737 6.941285 6.088312 8.095463 39 Cd 9.291009 6.710994 10.151274 10.143309 10.707236 40 Se 11.551409 7.032574 12.389387 10.586399 13.020093 41 Cd 9.362221 10.133814 9.410549 6.670250 10.502668 42 Se 11.617886 10.584766 11.743483 7.014241 12.840907 43 Cd 11.670121 4.580343 13.000975 4.574652 14.136121 44 Se 8.977307 6.099312 10.372133 6.090774 11.386684 45 Se 13.635663 7.026527 15.004719 6.995025 16.097080 46 Cd 11.582402 6.710389 12.974132 6.733627 14.010127 11 12 13 14 15 11 H 0.000000 12 Se 4.819261 0.000000 13 O 4.000202 7.153175 0.000000 14 Se 5.953737 4.743887 6.825810 0.000000 15 O 3.149988 7.134766 2.305601 7.972018 0.000000 16 Se 6.759965 4.739752 6.151251 4.766803 7.425628 17 O 3.272645 4.785173 5.271634 7.910298 3.880488 18 Se 8.946563 4.786830 11.648362 6.681001 11.713194 19 H 4.099147 8.073251 2.429890 8.714406 0.985841 20 Se 9.497021 4.790224 11.305939 8.153965 11.387640 21 H 4.074568 5.629053 5.832192 8.893847 4.214611 22 Cd 7.004032 2.681295 8.720437 6.735496 8.705335 23 S 3.035403 4.536217 2.980052 4.080207 4.011291 24 Cd 6.267675 2.679276 9.144654 4.916948 9.115149 25 Se 10.663079 8.149017 10.885130 4.788757 12.398524 26 H 3.102482 4.833328 2.867863 6.284506 2.871777 27 Se 9.610890 6.709592 11.474470 4.797241 12.246560 28 Se 10.581299 6.681187 10.714979 8.154075 11.566153 29 H 1.777840 3.311357 4.532992 5.589189 3.941744 30 Se 11.110967 8.133727 10.484891 6.691262 12.060963 31 Cd 6.988748 4.938992 8.966139 2.675277 9.643814 32 Cd 8.332743 6.711974 8.231782 2.675228 9.831481 33 Cd 8.787099 6.707730 7.819169 4.937948 9.502208 34 Cd 8.125811 4.914744 8.108473 6.726319 8.883300 35 Cd 9.915768 6.505288 12.495943 6.493873 12.814201 36 Cd 10.880446 6.496570 11.828227 9.258479 12.193959 37 Se 6.272921 4.699678 9.318247 4.677462 9.340177 38 Se 7.739003 4.694228 8.386882 8.161019 8.450899 39 Cd 8.845602 6.807177 11.966023 6.765053 11.951554 40 Se 11.213483 8.455506 14.207542 8.470937 14.289648 41 Cd 10.313195 6.807526 10.989399 10.295647 11.028740 42 Se 12.499604 8.463921 13.332922 11.708175 13.467378 43 Cd 11.893384 9.238701 11.409085 6.492249 13.122109 44 Se 9.135462 8.129447 7.780355 4.692956 9.774768 45 Se 13.819439 11.684887 12.762858 8.471781 14.713744 46 Cd 11.734340 10.279005 10.372055 6.767430 12.408686 16 17 18 19 20 16 Se 0.000000 17 O 6.827229 0.000000 18 Se 8.157479 9.247147 0.000000 19 H 8.014368 4.696319 12.675993 0.000000 20 Se 6.707306 8.400789 4.553252 12.250209 0.000000 21 H 7.600706 0.985698 9.977977 4.903669 8.917177 22 Cd 4.943705 5.794609 5.226273 9.559707 2.701566 23 S 4.222857 4.758300 8.768885 4.733877 8.851573 24 Cd 6.723772 6.934847 2.700379 10.083505 5.230408 25 Se 6.710217 12.125011 7.940803 13.053506 9.171444 26 H 4.775038 2.924484 9.587698 3.607607 8.736742 27 Se 8.181103 11.156067 4.608855 13.101548 7.941633 28 Se 4.795112 9.674244 7.931392 12.212420 4.608577 29 H 5.569904 2.405671 7.817521 4.916041 7.821878 30 Se 4.787540 11.462291 9.163768 12.608074 7.940768 31 Cd 6.740200 8.859774 4.881121 10.496605 7.772785 32 Cd 4.941346 10.013103 8.009925 10.441100 8.986141 33 Cd 2.676262 9.388567 8.984876 10.007721 8.023974 34 Cd 2.676119 7.183181 7.767256 9.517272 4.897711 35 Cd 9.273091 10.986497 2.719834 13.751128 7.003443 36 Cd 6.511311 9.511353 6.998880 12.935931 2.719555 37 Se 8.150832 8.038840 4.468500 10.268542 7.910214 38 Se 4.696631 5.803770 7.909576 9.123673 4.478272 39 Cd 10.308766 10.407520 4.414143 12.884096 8.785965 40 Se 11.715282 12.478995 4.631883 15.234580 9.152580 41 Cd 6.757757 8.173599 8.789255 11.667646 4.419675 42 Se 8.482085 10.532266 9.168121 14.138863 4.646877 43 Cd 6.499994 12.895493 9.549121 13.678149 9.551223 44 Se 4.694460 10.546632 10.270351 10.177261 10.280520 45 Se 8.451503 14.991374 12.159493 15.144188 12.145353 46 Cd 6.799367 13.084367 11.611387 12.782881 11.634383 21 22 23 24 25 21 H 0.000000 22 Cd 6.371287 0.000000 23 S 5.659763 6.444016 0.000000 24 Cd 7.749977 4.401331 6.331905 0.000000 25 Se 13.072425 8.996839 8.394374 7.773860 0.000000 26 H 3.639859 6.068410 2.472333 7.204884 10.349630 27 Se 12.084900 8.034030 8.568437 4.903585 4.566836 28 Se 10.240163 4.891295 8.693044 8.008382 7.938650 29 H 3.382707 5.265917 2.870596 5.263317 10.010928 30 Se 12.249818 7.776313 8.455018 8.974305 4.609733 31 Cd 9.816646 6.959436 6.106098 3.608314 5.225569 32 Cd 10.969499 8.017915 5.874184 6.937028 2.706251 33 Cd 10.204946 6.954976 5.950310 8.002736 4.905057 34 Cd 7.775065 3.612461 6.265124 6.938013 8.017627 35 Cd 11.815191 7.537542 9.549442 4.066809 7.017057 36 Cd 9.955677 4.063537 9.682318 7.529803 9.550530 37 Se 8.899883 6.968747 6.641707 2.719816 7.907919 38 Se 6.145454 2.723253 6.844849 6.965673 10.284838 39 Cd 11.205581 8.590024 9.261138 4.246027 8.757749 40 Se 13.253271 9.683614 11.377236 5.792265 9.220721 41 Cd 8.361625 4.249407 9.453086 8.594808 11.592594 42 Se 10.749483 5.802266 11.553630 9.698234 12.152437 43 Cd 13.776746 9.475946 9.250853 9.464046 2.717503 44 Se 11.424173 9.072759 6.209829 9.052853 4.478813 45 Se 15.863286 11.986514 11.006106 11.990133 4.674620 46 Cd 13.957218 10.922732 8.840768 10.889258 4.376456 26 27 28 29 30 26 H 0.000000 27 Se 10.390067 0.000000 28 Se 8.701903 9.168931 0.000000 29 H 2.443267 9.010407 8.977514 0.000000 30 Se 9.530416 7.945640 4.557063 9.991627 0.000000 31 Cd 8.023368 2.705192 8.979127 6.582362 8.008968 32 Cd 7.976449 5.242659 7.774472 7.855356 4.890063 33 Cd 7.138579 7.795249 5.234384 7.844475 2.702536 34 Cd 6.024888 8.993308 2.705074 6.548812 5.223048 35 Cd 10.930411 2.720299 9.550575 9.151510 9.558602 36 Cd 9.371458 9.549981 2.719681 9.144065 7.004962 37 Se 8.083940 4.482181 10.270102 6.014140 10.266953 38 Se 5.749973 10.294451 4.469140 6.005459 7.904887 39 Cd 10.675247 4.384638 11.627548 8.551133 11.617313 40 Se 12.759078 4.681461 12.140160 10.714563 12.168774 41 Cd 8.382164 11.628502 4.331724 8.555932 8.706102 42 Se 10.755588 12.146427 4.662727 10.723833 9.187864 43 Cd 10.869682 7.011063 7.001247 11.054960 2.717559 44 Se 8.010480 7.923915 7.914542 8.690096 4.473625 45 Se 12.689547 9.210488 9.158800 13.152946 4.633840 46 Cd 10.596759 8.757005 8.792559 11.232238 4.419624 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.395843 0.000000 33 Cd 6.952403 3.616787 0.000000 34 Cd 8.009049 6.945416 4.395142 0.000000 35 Cd 4.054735 7.536891 9.486817 9.474751 0.000000 36 Cd 9.469414 9.473955 7.538696 4.072483 9.140642 37 Se 2.718926 6.951818 9.061228 9.059377 4.149266 38 Se 9.079040 9.072046 6.962375 2.720668 10.137437 39 Cd 4.209555 8.551497 10.908377 10.914507 3.057306 40 Se 5.814238 9.728435 12.011455 11.979780 2.660512 41 Cd 10.916882 10.883060 8.521748 4.189871 11.188332 42 Se 11.986581 11.995415 9.716478 5.823346 11.509870 43 Cd 7.522045 4.057877 4.063873 7.524189 9.153987 44 Se 6.960558 2.720273 2.721557 6.960579 10.136040 45 Se 9.713227 5.815358 5.791196 9.678942 11.550588 46 Cd 8.542810 4.205786 4.243737 8.583283 11.164806 36 37 38 39 40 36 Cd 0.000000 37 Se 10.127987 0.000000 38 Se 4.155505 9.346137 0.000000 39 Cd 11.185180 2.652000 11.200903 0.000000 40 Se 11.496304 5.011399 12.373055 2.553566 0.000000 41 Cd 3.036619 11.204455 2.653407 12.675270 13.418202 42 Se 2.659732 12.383995 5.022191 13.429146 13.702018 43 Cd 9.140226 10.120138 10.125908 11.161585 11.553683 44 Se 10.134900 9.325295 9.341652 11.161893 12.411684 45 Se 11.502514 12.395184 12.368037 13.426999 13.804670 46 Cd 11.192233 11.148426 11.194892 12.591361 13.432102 41 42 43 44 45 41 Cd 0.000000 42 Se 2.552637 0.000000 43 Cd 11.117285 11.521568 0.000000 44 Se 11.138847 12.400868 4.148837 0.000000 45 Se 13.337849 13.724600 2.662699 5.011114 0.000000 46 Cd 12.597272 13.450709 3.060144 2.646865 2.558483 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.188727 -0.033727 2.856366 2 6 0 -1.041685 -0.863519 7.996906 3 34 0 0.252100 0.046708 -1.680008 4 6 0 -1.547860 -0.574936 6.585100 5 48 0 -2.257167 0.695220 -2.360540 6 6 0 -2.681852 0.467098 6.378711 7 48 0 2.123671 1.948535 -1.912485 8 6 0 -4.031753 0.128508 6.977176 9 48 0 1.011536 -2.488932 -2.085669 10 8 0 -4.547276 0.621782 8.004641 11 1 0 -2.381204 1.467517 6.712547 12 34 0 -2.782730 0.634553 1.982831 13 8 0 0.105176 -1.265725 8.245167 14 34 0 1.750874 1.949647 2.453385 15 8 0 -2.023935 -0.725269 8.945589 16 34 0 0.599651 -2.672705 2.277438 17 8 0 -4.700609 -0.768233 6.136361 18 34 0 -3.030243 3.223277 -2.035998 19 1 0 -1.772295 -1.176606 9.785144 20 34 0 -4.135996 -1.189191 -2.234855 21 1 0 -5.483419 -1.170811 6.579915 22 48 0 -3.785285 -1.316458 0.440825 23 16 0 -0.036133 -0.052052 5.527127 24 48 0 -2.705601 2.946175 0.630436 25 34 0 4.641144 1.305173 -1.310016 26 1 0 -1.883632 -1.551401 6.198787 27 34 0 1.379899 4.488932 -1.599754 28 34 0 -0.841340 -4.399682 -1.957441 29 1 0 -2.842362 0.504440 5.291093 30 34 0 3.519068 -3.162475 -1.485230 31 48 0 0.746800 3.938234 0.972012 32 48 0 3.885108 0.872959 1.252287 33 48 0 3.010354 -2.633795 1.115811 34 48 0 -1.195751 -3.825485 0.662123 35 48 0 -1.133549 5.135450 -2.414998 36 48 0 -3.338237 -3.726976 -2.799836 37 34 0 -1.563937 5.165342 1.711778 38 34 0 -3.834169 -3.892523 1.322646 39 48 0 -1.874984 7.038309 -0.139801 40 34 0 -1.895472 7.676892 -2.612147 41 48 0 -4.893005 -5.260136 -0.689583 42 34 0 -5.167112 -5.615709 -3.202427 43 48 0 5.407587 -1.244010 -1.856871 44 34 0 5.099189 -1.334009 2.279508 45 34 0 7.977816 -1.935148 -1.778004 46 48 0 7.127996 -1.731036 0.626570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0090827 0.0089682 0.0066543 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5219.5415068701 Hartrees. Warning! Se atom 3 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 20 may be hypervalent but has no d functions. Warning! Se atom 30 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 19701 LenP2D= 48125. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1384.33935082 A.U. after 31 cycles Convg = 0.5721D-08 -V/T = 2.1930 = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5015 = 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= 23005 NPrTT= 81356 LenC2= 19701 LenP2D= 48125. 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 0.004749298 -0.002968381 0.014006564 2 6 -0.008810131 0.001711261 0.006708295 3 34 0.000018691 -0.000543746 0.003319831 4 6 0.001672089 -0.001793802 0.002806608 5 48 -0.002216348 0.000024859 0.001679709 6 6 -0.000208990 0.004738710 0.009144495 7 48 0.001576539 -0.002293686 0.001199473 8 6 0.010252297 0.009522836 -0.018029635 9 48 0.001609863 0.002238884 0.001770593 10 8 -0.007281453 -0.012869772 0.021008749 11 1 -0.001965906 -0.002993321 -0.002970822 12 34 -0.002592041 0.000652524 -0.005055131 13 8 0.005524764 -0.001555687 -0.004210909 14 34 0.000153133 -0.001128840 -0.004741499 15 8 0.001339351 -0.007459913 -0.001377656 16 34 0.000149390 0.001990544 -0.004541907 17 8 -0.007096153 -0.003757771 -0.009218936 18 34 0.005269474 -0.001448446 -0.000632539 19 1 0.000402230 0.005943341 -0.001430058 20 34 0.005206358 0.001187522 -0.000527170 21 1 0.003619333 0.003745347 0.001986784 22 48 0.002508016 0.000975476 0.003118704 23 16 -0.002288293 0.001550784 -0.009958781 24 48 0.002676372 -0.001665074 0.003093824 25 34 -0.001965435 0.005240018 0.000292572 26 1 0.000796340 0.002597900 0.002075106 27 34 -0.003862275 0.004069120 0.000342415 28 34 -0.004138007 -0.003877035 -0.000680986 29 1 0.001106315 0.002588195 -0.001644551 30 34 -0.001829968 -0.005322567 -0.000671218 31 48 -0.001743341 0.001290633 0.003615402 32 48 0.000272354 0.002449013 0.003319022 33 48 -0.000437412 -0.002808917 0.003064602 34 48 -0.001440218 -0.001988923 0.003318692 35 48 -0.002428990 -0.006997964 0.008517550 36 48 -0.001914511 0.005958561 0.010168342 37 34 0.000812384 0.004541797 -0.008887438 38 34 0.000451016 -0.002981815 -0.009252317 39 48 0.001663944 0.002349604 -0.004300702 40 34 0.000219749 0.002181138 -0.002107897 41 48 0.001852151 -0.002146603 -0.005370279 42 34 0.000086742 -0.001690295 -0.002453177 43 48 0.008227568 -0.001122587 0.008042271 44 34 -0.004796145 0.001287211 -0.008417967 45 34 -0.002230691 0.000822140 -0.001894433 46 48 -0.002969452 -0.000242271 -0.004223594 ------------------------------------------------------------------- Cartesian Forces: Max 0.021008749 RMS 0.004932483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025438334 RMS 0.002464592 Search for a local minimum. Step number 5 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.29D-02 DEPred=-6.33D-02 R= 9.93D-01 SS= 1.41D+00 RLast= 9.86D-01 DXNew= 1.4270D+00 2.9569D+00 Trust test= 9.93D-01 RLast= 9.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.00235 0.00246 0.00507 Eigenvalues --- 0.00534 0.00656 0.00827 0.00925 0.00929 Eigenvalues --- 0.01141 0.01264 0.01289 0.01296 0.01314 Eigenvalues --- 0.01372 0.01627 0.01786 0.01794 0.02027 Eigenvalues --- 0.02036 0.02769 0.03001 0.03037 0.03402 Eigenvalues --- 0.03572 0.03839 0.03873 0.03984 0.04001 Eigenvalues --- 0.04144 0.04365 0.04412 0.04473 0.04865 Eigenvalues --- 0.04915 0.04981 0.05306 0.05977 0.06779 Eigenvalues --- 0.06799 0.07271 0.07360 0.07396 0.07573 Eigenvalues --- 0.07600 0.07774 0.08037 0.08046 0.08351 Eigenvalues --- 0.08352 0.08415 0.08567 0.08577 0.08628 Eigenvalues --- 0.08673 0.08696 0.08835 0.08880 0.08889 Eigenvalues --- 0.08905 0.09132 0.09199 0.09297 0.09326 Eigenvalues --- 0.09359 0.09447 0.09503 0.09591 0.09599 Eigenvalues --- 0.09661 0.09689 0.09846 0.09938 0.10075 Eigenvalues --- 0.10302 0.10316 0.10330 0.10369 0.10407 Eigenvalues --- 0.10659 0.11011 0.11231 0.11250 0.11280 Eigenvalues --- 0.11530 0.11557 0.11649 0.12063 0.12123 Eigenvalues --- 0.12282 0.12287 0.12575 0.12745 0.13224 Eigenvalues --- 0.13677 0.13816 0.14284 0.15090 0.15182 Eigenvalues --- 0.15272 0.15470 0.15544 0.15790 0.15967 Eigenvalues --- 0.16019 0.16566 0.17397 0.17468 0.17504 Eigenvalues --- 0.19103 0.19152 0.19754 0.21679 0.24099 Eigenvalues --- 0.24668 0.24958 0.25639 0.26864 0.27693 Eigenvalues --- 0.28531 0.28687 0.29372 0.37243 0.37255 Eigenvalues --- 0.37329 0.40928 0.40939 0.42105 0.55293 Eigenvalues --- 0.55480 0.59353 RFO step: Lambda=-1.77342643D-02 EMin= 2.29973587D-03 Quartic linear search produced a step of 0.35193. Iteration 1 RMS(Cart)= 0.09101480 RMS(Int)= 0.00388185 Iteration 2 RMS(Cart)= 0.00544268 RMS(Int)= 0.00045825 Iteration 3 RMS(Cart)= 0.00005496 RMS(Int)= 0.00045619 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32437 -0.00168 0.01512 -0.04248 -0.02731 5.29706 R2 5.29738 -0.00078 0.01394 -0.03057 -0.01660 5.28078 R3 5.31846 -0.00081 0.01709 -0.03313 -0.01594 5.30252 R4 5.05536 0.00586 0.06483 0.03035 0.09518 5.15053 R5 2.88621 0.00104 -0.01493 0.01261 -0.00232 2.88388 R6 2.34409 -0.00527 -0.00131 -0.01823 -0.01954 2.32456 R7 2.59377 0.00328 0.00949 0.00409 0.01358 2.60734 R8 5.06366 0.00230 0.04000 0.00105 0.04179 5.10545 R9 5.06142 0.00209 0.03915 0.00025 0.04013 5.10156 R10 5.06037 0.00195 0.03917 -0.00168 0.03823 5.09860 R11 2.93630 -0.00094 -0.02875 0.01190 -0.01685 2.91945 R12 3.62416 -0.00402 0.02141 -0.02053 0.00088 3.62503 R13 2.08339 -0.00200 0.00319 -0.00648 -0.00329 2.08010 R14 5.03322 0.00239 0.04386 0.00769 0.05187 5.08509 R15 5.03420 0.00245 0.04377 0.00863 0.05271 5.08690 R16 2.86282 0.00340 -0.00544 0.01945 0.01401 2.87682 R17 2.07240 -0.00230 0.00225 -0.00744 -0.00519 2.06721 R18 2.07876 -0.00153 0.00461 -0.00596 -0.00135 2.07741 R19 5.04049 0.00261 0.04352 0.00900 0.05286 5.09335 R20 5.03697 0.00238 0.04290 0.00745 0.05071 5.08767 R21 2.36387 -0.02544 0.02015 -0.08262 -0.06247 2.30140 R22 2.64459 -0.00451 0.00698 -0.01552 -0.00853 2.63606 R23 5.03553 0.00253 0.04429 0.00993 0.05458 5.09011 R24 5.03601 0.00266 0.04438 0.01044 0.05517 5.09117 R25 5.06691 0.00053 0.01190 -0.00668 0.00486 5.07178 R26 5.06310 0.00061 0.01188 -0.00509 0.00648 5.06957 R27 5.05554 0.00063 0.01364 -0.00356 0.00976 5.06530 R28 5.05545 0.00047 0.01313 -0.00496 0.00780 5.06325 R29 1.86297 -0.00063 -0.00007 -0.00009 -0.00016 1.86281 R30 5.05740 0.00082 0.01202 -0.00231 0.00940 5.06680 R31 5.05713 0.00078 0.01298 -0.00306 0.00962 5.06675 R32 1.86270 -0.00118 0.00117 -0.00190 -0.00073 1.86197 R33 5.10298 0.00127 0.03269 0.00164 0.03452 5.13749 R34 5.13974 0.00305 0.04382 0.01159 0.05510 5.19484 R35 5.10522 0.00126 0.03320 0.00122 0.03456 5.13978 R36 5.13921 0.00287 0.04303 0.01003 0.05277 5.19198 R37 5.14620 0.00370 0.04925 0.01907 0.06823 5.21444 R38 5.13971 0.00362 0.04891 0.01909 0.06798 5.20769 R39 5.11407 0.00125 0.03325 -0.00001 0.03337 5.14745 R40 5.13534 0.00287 0.04224 0.00962 0.05161 5.18695 R41 5.11207 0.00112 0.03320 -0.00047 0.03290 5.14497 R42 5.14062 0.00316 0.04341 0.01224 0.05538 5.19600 R43 5.11185 0.00092 0.03236 -0.00274 0.02983 5.14167 R44 5.13945 0.00336 0.04416 0.01480 0.05870 5.19815 R45 5.10705 0.00121 0.03315 -0.00019 0.03314 5.14019 R46 5.13544 0.00304 0.04313 0.01174 0.05461 5.19006 R47 5.13802 0.00350 0.04869 0.01745 0.06605 5.20408 R48 5.14057 0.00355 0.04876 0.01838 0.06702 5.20759 R49 5.14300 0.00338 0.04895 0.01730 0.06622 5.20922 R50 5.14132 0.00334 0.04842 0.01529 0.06363 5.20494 R51 5.77747 0.00734 0.05786 0.09218 0.15040 5.92787 R52 5.02764 0.00161 0.02772 0.00858 0.03657 5.06421 R53 5.73838 0.00798 0.06118 0.09683 0.15839 5.89677 R54 5.02617 0.00155 0.02852 0.00774 0.03656 5.06272 R55 5.01155 0.00016 0.01380 -0.01607 -0.00276 5.00880 R56 5.01421 0.00015 0.01370 -0.01660 -0.00341 5.01080 R57 4.82554 -0.00024 -0.01210 -0.00872 -0.02152 4.80402 R58 4.82378 -0.00023 -0.01219 -0.00885 -0.02177 4.80201 R59 5.03177 0.00177 0.02839 0.00997 0.03863 5.07040 R60 5.78283 0.00735 0.05734 0.09177 0.14947 5.93231 R61 5.00185 -0.00001 0.01242 -0.01645 -0.00453 4.99732 R62 4.83483 -0.00021 -0.01085 -0.00836 -0.01994 4.81489 A1 2.00935 0.00085 0.00389 0.01596 0.01852 2.02787 A2 2.00042 0.00101 0.00419 0.01612 0.01903 2.01944 A3 1.94299 -0.00172 0.00152 -0.02957 -0.02777 1.91523 A4 2.02643 0.00063 0.00389 0.01404 0.01652 2.04295 A5 1.67991 -0.00049 -0.00936 -0.01104 -0.02000 1.65991 A6 1.75479 -0.00127 -0.00860 -0.02349 -0.03183 1.72296 A7 2.15637 0.00745 0.03648 0.02275 0.05857 2.21494 A8 1.96351 -0.00431 -0.06883 0.01005 -0.05945 1.90406 A9 2.16033 -0.00307 0.03184 -0.02742 0.00374 2.16407 A10 2.04931 0.00037 0.00399 0.00886 0.01160 2.06092 A11 2.04460 0.00054 0.00416 0.00954 0.01251 2.05711 A12 2.04996 0.00047 0.00434 0.01024 0.01338 2.06334 A13 2.08445 -0.00460 -0.04881 0.01373 -0.03509 2.04936 A14 1.87571 0.00243 0.02720 -0.00804 0.02017 1.89588 A15 1.83122 0.00246 0.00558 0.02309 0.02841 1.85963 A16 1.89564 0.00122 0.01916 -0.00941 0.01086 1.90649 A17 1.90198 0.00006 0.01311 -0.01335 -0.00062 1.90136 A18 1.86319 -0.00137 -0.01558 -0.00733 -0.02363 1.83957 A19 2.06074 0.00075 0.00066 0.00438 0.00532 2.06606 A20 2.06834 0.00061 0.00036 0.00364 0.00431 2.07265 A21 2.04986 -0.00208 -0.00746 -0.00997 -0.01837 2.03149 A22 2.03526 -0.00565 -0.05664 0.00512 -0.05128 1.98399 A23 1.95116 0.00078 0.01610 -0.01479 0.00038 1.95155 A24 1.83442 0.00252 0.01767 0.01268 0.03109 1.86551 A25 1.90489 0.00140 0.01812 -0.01599 0.00123 1.90612 A26 1.84227 0.00166 0.01647 0.00283 0.02043 1.86270 A27 1.88600 -0.00031 -0.00973 0.01405 0.00320 1.88920 A28 2.05855 0.00073 0.00089 0.00440 0.00558 2.06413 A29 2.06188 0.00077 0.00116 0.00506 0.00651 2.06839 A30 2.05641 -0.00220 -0.00835 -0.01093 -0.02015 2.03626 A31 2.21877 0.00175 -0.00287 0.01891 0.01455 2.23332 A32 1.90894 0.00431 -0.01673 0.02297 0.00475 1.91370 A33 2.15221 -0.00591 0.01997 -0.03462 -0.01612 2.13609 A34 2.06519 0.00060 0.00049 0.00350 0.00431 2.06950 A35 2.06240 0.00070 0.00074 0.00372 0.00472 2.06712 A36 2.05127 -0.00204 -0.00760 -0.00961 -0.01815 2.03312 A37 1.92832 -0.00002 0.00125 -0.00726 -0.00573 1.92259 A38 1.91201 0.00013 0.00214 -0.00600 -0.00362 1.90838 A39 1.92652 -0.00032 0.00180 -0.00187 -0.00065 1.92587 A40 1.92392 -0.00003 0.00088 -0.00806 -0.00694 1.91699 A41 1.90898 0.00015 0.00111 -0.00636 -0.00499 1.90399 A42 1.92834 -0.00019 0.00134 -0.00168 -0.00091 1.92743 A43 1.93889 0.00337 0.00614 0.02162 0.02776 1.96665 A44 1.90496 0.00015 0.00165 -0.00550 -0.00358 1.90138 A45 1.91787 -0.00013 0.00080 -0.00743 -0.00629 1.91158 A46 1.92687 -0.00002 0.00181 0.00063 0.00186 1.92872 A47 1.95078 -0.00065 0.00812 -0.00721 0.00091 1.95169 A48 1.55882 0.00074 0.00530 0.00714 0.01261 1.57143 A49 2.03523 -0.00225 -0.00612 -0.01018 -0.01596 2.01928 A50 1.69703 -0.00137 -0.00578 -0.00622 -0.01194 1.68510 A51 1.55929 0.00075 0.00549 0.00749 0.01315 1.57244 A52 2.03019 -0.00218 -0.00594 -0.01005 -0.01563 2.01456 A53 1.69483 -0.00135 -0.00541 -0.00596 -0.01129 1.68354 A54 2.19426 -0.00005 0.00109 0.00067 0.00181 2.19607 A55 2.10458 -0.00314 -0.01150 -0.02413 -0.03597 2.06862 A56 1.94222 0.00321 0.01015 0.02462 0.03505 1.97727 A57 2.10325 -0.01375 -0.00473 -0.05878 -0.06351 2.03974 A58 2.19382 -0.00003 0.00166 0.00121 0.00290 2.19671 A59 2.11223 -0.00322 -0.01239 -0.02519 -0.03788 2.07435 A60 1.93833 0.00323 0.01036 0.02471 0.03533 1.97367 A61 1.55950 0.00081 0.00598 0.00829 0.01447 1.57397 A62 2.03421 -0.00237 -0.00684 -0.01211 -0.01862 2.01559 A63 1.69059 -0.00130 -0.00469 -0.00395 -0.00857 1.68202 A64 1.55362 0.00079 0.00603 0.00860 0.01481 1.56843 A65 2.03664 -0.00227 -0.00657 -0.01121 -0.01743 2.01921 A66 1.68812 -0.00132 -0.00461 -0.00438 -0.00890 1.67922 A67 1.55629 0.00082 0.00561 0.00929 0.01507 1.57136 A68 2.03322 -0.00221 -0.00620 -0.01069 -0.01652 2.01670 A69 1.69830 -0.00134 -0.00483 -0.00516 -0.00990 1.68840 A70 1.56109 0.00090 0.00571 0.00879 0.01468 1.57577 A71 2.03158 -0.00235 -0.00681 -0.01170 -0.01815 2.01343 A72 1.69545 -0.00147 -0.00564 -0.00638 -0.01194 1.68351 A73 2.20173 -0.00015 0.00113 -0.00016 0.00101 2.20274 A74 2.09877 -0.00311 -0.01108 -0.02394 -0.03536 2.06341 A75 1.94516 0.00323 0.00938 0.02394 0.03360 1.97876 A76 2.19405 -0.00018 0.00125 0.00030 0.00158 2.19563 A77 2.10952 -0.00299 -0.01087 -0.02301 -0.03421 2.07531 A78 1.94166 0.00313 0.00908 0.02259 0.03193 1.97359 A79 2.19501 -0.00035 0.00128 -0.00151 -0.00020 2.19481 A80 2.10913 -0.00301 -0.01166 -0.02346 -0.03540 2.07373 A81 1.93958 0.00332 0.00991 0.02504 0.03520 1.97478 A82 2.19946 -0.00018 0.00145 -0.00121 0.00027 2.19973 A83 2.11144 -0.00310 -0.01170 -0.02414 -0.03619 2.07525 A84 1.93578 0.00326 0.00980 0.02508 0.03518 1.97096 A85 2.02137 0.00288 0.00866 0.01199 0.02004 2.04141 A86 1.73631 -0.00110 -0.00347 -0.01194 -0.01513 1.72118 A87 2.07396 -0.00136 -0.00518 -0.00793 -0.01354 2.06042 A88 1.72032 -0.00124 -0.00311 -0.00992 -0.01285 1.70748 A89 2.11045 -0.00237 -0.00916 -0.01644 -0.02552 2.08493 A90 2.02170 0.00282 0.00842 0.01132 0.01911 2.04081 A91 1.74831 -0.00109 -0.00363 -0.01226 -0.01561 1.73269 A92 2.08564 -0.00141 -0.00554 -0.00818 -0.01417 2.07147 A93 1.70110 -0.00121 -0.00303 -0.00938 -0.01224 1.68886 A94 2.09732 -0.00230 -0.00889 -0.01585 -0.02470 2.07262 A95 1.45083 0.00037 0.00089 -0.00061 -0.00044 1.45040 A96 1.82289 -0.00303 -0.00941 -0.01921 -0.02890 1.79398 A97 1.80129 -0.00309 -0.00840 -0.01645 -0.02520 1.77610 A98 1.45118 0.00036 0.00083 -0.00115 -0.00104 1.45014 A99 1.82261 -0.00295 -0.00909 -0.01881 -0.02820 1.79441 A100 1.78807 -0.00294 -0.00799 -0.01559 -0.02393 1.76414 A101 1.62238 0.00187 0.00742 0.01137 0.01904 1.64142 A102 2.59352 0.00129 0.00702 0.00221 0.00886 2.60238 A103 1.63330 0.00171 0.00696 0.01054 0.01774 1.65105 A104 2.60839 0.00105 0.00639 0.00080 0.00680 2.61518 A105 2.02496 0.00300 0.00937 0.01342 0.02220 2.04715 A106 2.10571 -0.00237 -0.00947 -0.01656 -0.02597 2.07975 A107 1.71585 -0.00124 -0.00332 -0.01038 -0.01350 1.70235 A108 2.07546 -0.00147 -0.00545 -0.00925 -0.01508 2.06037 A109 1.73894 -0.00112 -0.00358 -0.01223 -0.01552 1.72342 A110 1.45399 0.00036 0.00104 -0.00004 0.00031 1.45429 A111 1.80079 -0.00304 -0.00842 -0.01609 -0.02484 1.77595 A112 1.82310 -0.00307 -0.00923 -0.01934 -0.02884 1.79426 A113 1.62283 0.00185 0.00748 0.01100 0.01871 1.64154 A114 2.59343 0.00131 0.00719 0.00213 0.00899 2.60243 D1 2.26447 0.00158 0.01094 0.02728 0.03842 2.30289 D2 0.13840 0.00190 0.00651 0.03829 0.04528 0.18367 D3 -0.15363 -0.00174 -0.00474 -0.03515 -0.04033 -0.19396 D4 -2.27970 -0.00142 -0.00917 -0.02414 -0.03347 -2.31318 D5 -2.13039 0.00038 0.00249 0.00421 0.00655 -2.12383 D6 2.02672 0.00070 -0.00194 0.01522 0.01341 2.04013 D7 -0.14673 -0.00184 -0.00610 -0.03736 -0.04389 -0.19062 D8 -2.27026 -0.00168 -0.00903 -0.02598 -0.03519 -2.30544 D9 2.26035 0.00169 0.00996 0.02694 0.03703 2.29738 D10 0.13683 0.00185 0.00702 0.03832 0.04573 0.18256 D11 -2.19042 0.00014 -0.00387 -0.00234 -0.00635 -2.19677 D12 1.96925 0.00030 -0.00680 0.00904 0.00235 1.97160 D13 2.27293 0.00163 0.00858 0.02608 0.03484 2.30777 D14 0.15764 0.00165 0.00483 0.03343 0.03869 0.19633 D15 -0.13788 -0.00182 -0.00726 -0.03782 -0.04548 -0.18336 D16 -2.25317 -0.00180 -0.01101 -0.03047 -0.04163 -2.29480 D17 -1.92490 -0.00076 0.00700 -0.01653 -0.00964 -1.93455 D18 2.24299 -0.00074 0.00325 -0.00919 -0.00579 2.23720 D19 0.57244 -0.00018 0.00322 -0.01034 -0.00690 0.56554 D20 2.66838 -0.00008 0.00332 -0.00842 -0.00523 2.66315 D21 -1.55398 0.00016 0.00256 -0.00202 0.00045 -1.55353 D22 -2.67181 -0.00028 -0.01789 0.04774 0.03065 -2.64116 D23 -0.50455 0.00008 -0.00125 0.03805 0.03642 -0.46813 D24 1.47406 0.00069 -0.00537 0.03690 0.03194 1.50600 D25 0.54982 -0.00093 -0.01091 -0.02336 -0.03401 0.51581 D26 2.71708 -0.00057 0.00573 -0.03304 -0.02824 2.68884 D27 -1.58750 0.00004 0.00162 -0.03419 -0.03272 -1.62022 D28 2.83045 0.00567 0.04877 0.17081 0.21873 3.04918 D29 -0.23090 0.00445 0.05563 0.09683 0.15331 -0.07759 D30 -0.52631 0.00031 0.00364 0.02542 0.02933 -0.49698 D31 3.10144 0.00247 0.02030 0.03242 0.05316 -3.12858 D32 -3.11244 -0.00234 -0.01884 -0.02968 -0.04901 3.12174 D33 0.51532 -0.00018 -0.00217 -0.02268 -0.02517 0.49014 D34 -3.11047 -0.00242 -0.01922 -0.03070 -0.05035 3.12236 D35 0.51997 -0.00029 -0.00288 -0.02447 -0.02765 0.49231 D36 -0.52607 0.00025 0.00326 0.02434 0.02799 -0.49808 D37 3.10437 0.00239 0.01960 0.03058 0.05068 -3.12813 D38 -0.51449 0.00017 0.00215 0.02209 0.02457 -0.48992 D39 3.11304 0.00234 0.01869 0.02994 0.04911 -3.12104 D40 -3.10041 -0.00244 -0.02020 -0.03259 -0.05331 3.12947 D41 0.52712 -0.00027 -0.00367 -0.02474 -0.02877 0.49836 D42 -1.13006 0.00144 0.01599 0.00891 0.02421 -1.10585 D43 1.07840 -0.00076 0.00719 -0.02290 -0.01602 1.06238 D44 3.12016 0.00074 0.01278 -0.00624 0.00674 3.12689 D45 2.99552 0.00055 -0.00364 0.01784 0.01411 3.00963 D46 -1.07920 -0.00166 -0.01244 -0.01396 -0.02612 -1.10532 D47 0.96255 -0.00016 -0.00685 0.00269 -0.00336 0.95919 D48 0.97198 0.00148 -0.00182 0.03893 0.03663 1.00861 D49 -3.10273 -0.00072 -0.01062 0.00712 -0.00361 -3.10634 D50 -1.06098 0.00078 -0.00503 0.02378 0.01915 -1.04183 D51 2.86525 0.00175 -0.01567 0.03914 0.02247 2.88771 D52 -1.14016 -0.00149 -0.04512 0.04422 -0.00002 -1.14018 D53 0.90828 -0.00153 -0.02783 0.01980 -0.00791 0.90037 D54 -1.12232 0.00045 -0.00051 -0.00981 -0.00995 -1.13227 D55 0.58372 -0.00084 -0.00461 -0.01375 -0.01797 0.56574 D56 1.53826 -0.00095 -0.01502 -0.01299 -0.02708 1.51119 D57 -3.03889 -0.00224 -0.01912 -0.01692 -0.03510 -3.07399 D58 1.12483 -0.00048 -0.00014 0.00873 0.00825 1.13307 D59 -0.57870 0.00078 0.00345 0.01221 0.01530 -0.56340 D60 -1.53362 0.00089 0.01437 0.01173 0.02519 -1.50843 D61 3.04604 0.00215 0.01796 0.01521 0.03224 3.07828 D62 1.83442 0.00004 0.01466 0.04185 0.05661 1.89103 D63 -1.39234 0.00183 0.02019 0.13459 0.15533 -1.23701 D64 -0.39682 0.00237 0.02276 0.07266 0.09527 -0.30154 D65 2.65961 0.00416 0.02829 0.16540 0.19399 2.85360 D66 -2.42015 0.00120 0.01817 0.06252 0.08006 -2.34009 D67 0.63628 0.00298 0.02370 0.15526 0.17878 0.81506 D68 -1.11918 0.00038 -0.00119 -0.01168 -0.01252 -1.13170 D69 0.57993 -0.00080 -0.00372 -0.01258 -0.01604 0.56389 D70 1.53511 -0.00092 -0.01503 -0.01340 -0.02744 1.50767 D71 -3.04897 -0.00209 -0.01755 -0.01430 -0.03096 -3.07993 D72 1.12206 -0.00039 0.00097 0.01124 0.01183 1.13390 D73 -0.57144 0.00078 0.00331 0.01231 0.01531 -0.55612 D74 -1.53128 0.00092 0.01491 0.01315 0.02707 -1.50421 D75 3.05840 0.00209 0.01724 0.01422 0.03056 3.08896 D76 2.91484 0.00364 0.05094 0.07062 0.12230 3.03714 D77 -0.30800 0.00577 0.05484 0.16209 0.21620 -0.09180 D78 -1.12693 0.00041 -0.00070 -0.00969 -0.01003 -1.13697 D79 0.57914 -0.00079 -0.00356 -0.01138 -0.01462 0.56452 D80 1.53181 -0.00098 -0.01502 -0.01381 -0.02788 1.50393 D81 -3.04530 -0.00219 -0.01788 -0.01550 -0.03247 -3.07777 D82 1.12533 -0.00050 0.00070 0.00948 0.00983 1.13516 D83 -0.57986 0.00082 0.00448 0.01289 0.01705 -0.56281 D84 -1.53420 0.00092 0.01505 0.01365 0.02776 -1.50645 D85 3.04379 0.00225 0.01883 0.01706 0.03498 3.07877 D86 -1.88277 0.00054 0.00179 0.01550 0.01717 -1.86560 D87 0.92354 0.00114 0.00251 0.02416 0.02645 0.94999 D88 0.23472 0.00048 0.00646 0.00192 0.00845 0.24317 D89 3.04103 0.00109 0.00718 0.01058 0.01773 3.05876 D90 1.89792 -0.00069 -0.00301 -0.01738 -0.02024 1.87768 D91 -0.92092 -0.00115 -0.00316 -0.02435 -0.02730 -0.94822 D92 -0.22924 -0.00055 -0.00710 -0.00315 -0.01032 -0.23956 D93 -3.04808 -0.00101 -0.00725 -0.01011 -0.01738 -3.06546 D94 -1.89119 0.00064 0.00396 0.01936 0.02318 -1.86802 D95 0.93385 0.00106 0.00302 0.02251 0.02537 0.95922 D96 0.22080 0.00068 0.00680 0.00500 0.01186 0.23266 D97 3.04585 0.00110 0.00585 0.00815 0.01405 3.05990 D98 1.90154 -0.00076 -0.00425 -0.02043 -0.02456 1.87697 D99 -0.92132 -0.00111 -0.00342 -0.02358 -0.02685 -0.94817 D100 -0.21932 -0.00070 -0.00692 -0.00516 -0.01215 -0.23147 D101 -3.04218 -0.00105 -0.00608 -0.00831 -0.01444 -3.05662 D102 -1.89261 0.00064 0.00363 0.01756 0.02102 -1.87159 D103 0.92376 0.00103 0.00331 0.02201 0.02519 0.94895 D104 0.21719 0.00056 0.00678 0.00524 0.01212 0.22932 D105 3.03356 0.00095 0.00646 0.00969 0.01630 3.04986 D106 1.88478 -0.00051 -0.00300 -0.01700 -0.01986 1.86492 D107 -0.94301 -0.00094 -0.00258 -0.01990 -0.02236 -0.96537 D108 -0.21730 -0.00060 -0.00669 -0.00578 -0.01257 -0.22988 D109 -3.04510 -0.00103 -0.00627 -0.00868 -0.01507 -3.06017 D110 -0.41824 -0.00066 0.00045 -0.00233 -0.00188 -0.42011 D111 2.42781 -0.00121 -0.00287 -0.00349 -0.00641 2.42139 D112 -2.45582 0.00159 0.00615 0.00729 0.01319 -2.44263 D113 0.39022 0.00103 0.00283 0.00612 0.00865 0.39887 D114 -0.62584 -0.00033 -0.00124 -0.00784 -0.00933 -0.63517 D115 -2.44785 0.00084 0.00155 0.00648 0.00806 -2.43980 D116 2.92397 0.00236 0.01577 0.02694 0.04185 2.96581 D117 0.99506 -0.00053 0.00079 -0.00449 -0.00345 0.99160 D118 -0.82696 0.00064 0.00359 0.00983 0.01394 -0.81302 D119 -1.73832 0.00216 0.01781 0.03029 0.04773 -1.69059 D120 0.40989 0.00074 0.00043 0.00393 0.00438 0.41427 D121 -2.42282 0.00118 0.00319 0.00361 0.00686 -2.41596 D122 2.44234 -0.00142 -0.00505 -0.00551 -0.01027 2.43208 D123 -0.39037 -0.00099 -0.00229 -0.00582 -0.00779 -0.39816 D124 0.63152 0.00036 0.00144 0.00817 0.00985 0.64136 D125 2.43802 -0.00078 -0.00138 -0.00585 -0.00728 2.43073 D126 -2.92438 -0.00239 -0.01639 -0.02727 -0.04274 -2.96712 D127 -0.98804 0.00051 -0.00108 0.00422 0.00292 -0.98511 D128 0.81846 -0.00062 -0.00391 -0.00980 -0.01421 0.80425 D129 1.73926 -0.00223 -0.01891 -0.03121 -0.04967 1.68959 D130 -1.35838 -0.00226 -0.00631 -0.02162 -0.02792 -1.38630 D131 -3.12367 0.00048 0.00116 -0.00656 -0.00519 -3.12886 D132 1.49245 -0.00212 -0.00659 -0.01691 -0.02377 1.46868 D133 -0.27284 0.00062 0.00088 -0.00186 -0.00103 -0.27388 D134 1.37454 0.00214 0.00527 0.01997 0.02523 1.39976 D135 -3.12978 -0.00077 -0.00262 0.00412 0.00130 -3.12848 D136 -1.48741 0.00211 0.00590 0.01647 0.02262 -1.46478 D137 0.29147 -0.00079 -0.00200 0.00062 -0.00130 0.29016 D138 -0.41797 -0.00064 -0.00019 -0.00196 -0.00209 -0.42006 D139 2.43085 -0.00123 -0.00393 -0.00587 -0.00995 2.42091 D140 -2.45430 0.00170 0.00612 0.00938 0.01529 -2.43901 D141 0.39452 0.00112 0.00237 0.00546 0.00743 0.40196 D142 -0.62726 -0.00044 -0.00218 -0.00985 -0.01228 -0.63953 D143 2.93039 0.00200 0.01391 0.02376 0.03655 2.96694 D144 -2.46058 0.00066 0.00100 0.00605 0.00701 -2.45357 D145 0.99099 -0.00053 0.00116 -0.00425 -0.00292 0.98807 D146 -1.73455 0.00192 0.01725 0.02937 0.04590 -1.68865 D147 -0.84234 0.00058 0.00433 0.01165 0.01637 -0.82597 D148 0.41730 0.00070 0.00045 0.00236 0.00277 0.42007 D149 -2.43121 0.00125 0.00434 0.00650 0.01102 -2.42019 D150 2.45523 -0.00154 -0.00557 -0.00805 -0.01339 2.44184 D151 -0.39328 -0.00100 -0.00168 -0.00391 -0.00514 -0.39842 D152 0.61969 0.00035 0.00173 0.00827 0.01021 0.62990 D153 2.45140 -0.00076 -0.00138 -0.00737 -0.00871 2.44269 D154 -2.93930 -0.00211 -0.01464 -0.02496 -0.03849 -2.97780 D155 -0.99102 0.00045 -0.00178 0.00235 0.00038 -0.99064 D156 0.84069 -0.00067 -0.00489 -0.01329 -0.01854 0.82215 D157 1.73318 -0.00201 -0.01815 -0.03088 -0.04833 1.68484 D158 -0.42190 -0.00066 -0.00014 -0.00107 -0.00119 -0.42309 D159 2.43244 -0.00118 -0.00368 -0.00554 -0.00937 2.42308 D160 -2.45718 0.00152 0.00555 0.00870 0.01398 -2.44319 D161 0.39717 0.00100 0.00201 0.00423 0.00580 0.40297 D162 -0.63276 -0.00035 -0.00130 -0.00852 -0.01005 -0.64281 D163 -2.46794 0.00079 0.00214 0.00750 0.00957 -2.45837 D164 2.92609 0.00218 0.01584 0.02517 0.03990 2.96599 D165 0.98562 -0.00043 0.00158 -0.00227 -0.00050 0.98512 D166 -0.84956 0.00071 0.00502 0.01375 0.01912 -0.83044 D167 -1.73872 0.00209 0.01873 0.03141 0.04945 -1.68927 D168 0.42134 0.00068 -0.00005 0.00182 0.00173 0.42307 D169 -2.42174 0.00127 0.00353 0.00504 0.00864 -2.41310 D170 2.45547 -0.00165 -0.00640 -0.00913 -0.01530 2.44017 D171 -0.38761 -0.00105 -0.00282 -0.00590 -0.00840 -0.39601 D172 0.62617 0.00044 0.00184 0.00988 0.01201 0.63818 D173 -2.92390 -0.00221 -0.01496 -0.02508 -0.03912 -2.96302 D174 2.44554 -0.00070 -0.00104 -0.00475 -0.00580 2.43974 D175 -0.99592 0.00052 -0.00065 0.00496 0.00409 -0.99184 D176 1.73719 -0.00213 -0.01745 -0.03000 -0.04705 1.69014 D177 0.82345 -0.00062 -0.00352 -0.00967 -0.01373 0.80972 D178 -1.37302 -0.00215 -0.00615 -0.01939 -0.02559 -1.39861 D179 3.10752 0.00068 0.00283 -0.00061 0.00230 3.10982 D180 1.49511 -0.00218 -0.00771 -0.01936 -0.02739 1.46772 D181 -0.30753 0.00065 0.00127 -0.00058 0.00050 -0.30703 D182 1.37204 0.00207 0.00565 0.01892 0.02463 1.39668 D183 -3.10758 -0.00082 -0.00313 0.00005 -0.00316 -3.11074 D184 -1.49303 0.00215 0.00707 0.01864 0.02603 -1.46700 D185 0.31053 -0.00073 -0.00171 -0.00022 -0.00176 0.30877 D186 -1.37419 -0.00197 -0.00501 -0.01730 -0.02238 -1.39657 D187 3.12991 0.00088 0.00290 -0.00191 0.00112 3.13103 D188 1.48574 -0.00208 -0.00608 -0.01660 -0.02296 1.46278 D189 -0.29335 0.00077 0.00184 -0.00120 0.00054 -0.29281 D190 1.37854 0.00214 0.00622 0.01834 0.02461 1.40315 D191 -3.10130 -0.00061 -0.00243 -0.00009 -0.00262 -3.10392 D192 -1.49250 0.00215 0.00728 0.01876 0.02635 -1.46616 D193 0.31085 -0.00060 -0.00137 0.00034 -0.00088 0.30996 D194 1.01404 0.00114 0.00429 0.00576 0.00989 1.02393 D195 -1.04793 -0.00125 -0.00301 -0.00100 -0.00389 -1.05182 D196 -0.99792 -0.00115 -0.00421 -0.00592 -0.00996 -1.00788 D197 1.06220 0.00120 0.00286 0.00036 0.00307 1.06526 D198 -0.73909 0.00059 0.00164 0.00314 0.00478 -0.73431 D199 -0.66469 -0.00008 -0.00199 -0.01000 -0.01212 -0.67681 D200 0.76516 -0.00043 -0.00176 -0.00567 -0.00730 0.75786 D201 0.83956 -0.00110 -0.00538 -0.01881 -0.02420 0.81536 D202 0.71888 -0.00048 -0.00100 -0.00222 -0.00329 0.71560 D203 0.62351 0.00011 0.00183 0.01146 0.01338 0.63689 D204 -0.78247 0.00045 0.00213 0.00659 0.00861 -0.77385 D205 -0.87784 0.00104 0.00496 0.02028 0.02528 -0.85256 D206 1.05187 0.00131 0.00352 0.00198 0.00540 1.05727 D207 -1.01333 -0.00121 -0.00444 -0.00610 -0.01038 -1.02371 D208 -0.76958 0.00047 0.00180 0.00564 0.00730 -0.76228 D209 -0.84572 0.00104 0.00504 0.01683 0.02187 -0.82385 D210 0.73792 -0.00055 -0.00140 -0.00254 -0.00395 0.73397 D211 0.66179 0.00001 0.00184 0.00866 0.01062 0.67241 Item Value Threshold Converged? Maximum Force 0.025438 0.000450 NO RMS Force 0.002465 0.000300 NO Maximum Displacement 0.642223 0.001800 NO RMS Displacement 0.093378 0.001200 NO Predicted change in Energy=-1.715575D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.097653 0.278807 -4.183279 2 6 0 -5.275818 -0.131056 -9.459734 3 34 0 -4.650655 -0.163183 0.382963 4 6 0 -4.570156 -0.125554 -8.106610 5 48 0 -1.952366 -0.229326 0.501154 6 6 0 -3.194000 0.571749 -8.024748 7 48 0 -5.899012 2.117305 1.110264 8 6 0 -2.124664 -0.082971 -8.888119 9 48 0 -5.982680 -2.492527 0.664750 10 8 0 -1.629626 0.340579 -9.917049 11 1 0 -3.260729 1.633840 -8.278066 12 34 0 -2.310045 0.186727 -3.903919 13 8 0 -6.489061 -0.164025 -9.660005 14 34 0 -6.350615 2.610141 -3.286614 15 8 0 -4.328631 -0.112549 -10.462827 16 34 0 -6.445294 -2.143251 -3.746267 17 8 0 -1.765259 -1.313060 -8.337143 18 34 0 -0.601142 2.074937 0.176236 19 1 0 -4.724786 -0.199033 -11.361328 20 34 0 -0.678204 -2.479490 -0.246807 21 1 0 -1.143898 -1.807992 -8.920062 22 48 0 -1.568172 -2.141862 -2.794665 23 16 0 -5.748254 0.646502 -6.804369 24 48 0 -1.500980 2.243665 -2.383617 25 34 0 -8.588176 2.206627 0.952217 26 1 0 -4.455202 -1.178951 -7.808667 27 34 0 -4.592376 4.451319 0.804560 28 34 0 -4.761143 -4.773753 -0.083038 29 1 0 -2.854682 0.487186 -6.982534 30 34 0 -8.671737 -2.460431 0.502602 31 48 0 -4.610506 4.100425 -1.895272 32 48 0 -8.446400 1.945257 -1.755416 33 48 0 -8.518989 -1.701584 -2.105005 34 48 0 -4.757456 -3.926071 -2.668475 35 48 0 -1.861242 4.336247 1.101211 36 48 0 -2.030463 -4.819960 0.245362 37 34 0 -2.236918 4.799830 -3.103895 38 34 0 -2.401725 -4.490430 -3.979354 39 48 0 -1.095292 6.288589 -1.231555 40 34 0 -0.449920 6.611959 1.205981 41 48 0 -1.368668 -6.347759 -2.393760 42 34 0 -0.734233 -7.143885 -0.065468 43 48 0 -9.878351 -0.170364 1.420594 44 34 0 -10.355524 0.240994 -2.777587 45 34 0 -12.546597 -0.176182 1.702863 46 48 0 -12.091699 0.120564 -0.786506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.295348 0.000000 3 Se 4.609309 9.862583 0.000000 4 C 3.979232 1.526085 8.490038 0.000000 5 Cd 5.665240 10.501156 2.701686 8.997622 0.000000 6 C 4.297277 2.624326 8.564554 1.544906 8.652999 7 Cd 5.660729 10.824434 2.699627 9.578468 4.631815 8 C 5.577191 3.202941 9.609372 2.567683 9.391994 9 Cd 5.653932 10.420238 2.698062 9.194267 4.625178 10 O 6.701280 3.704902 10.745727 3.484492 10.438770 11 H 4.688037 2.927761 8.954028 2.199878 9.069615 12 Se 2.803083 6.305860 4.896759 4.782074 4.439111 13 O 5.668037 1.230103 10.209846 2.469153 11.128119 14 Se 2.794466 6.839354 4.903773 5.821205 6.461761 15 O 6.338555 1.379747 10.850689 2.368599 11.219143 16 Se 2.805972 6.169304 4.918530 5.157503 6.472256 17 O 5.558190 3.870578 9.256780 3.054630 8.906458 18 Se 6.515371 10.934849 4.631466 9.444616 2.690912 19 H 7.203592 1.980989 11.744580 3.259217 12.182188 20 Se 6.529590 10.560834 4.641365 9.081013 2.691873 21 H 6.513372 4.491784 10.077153 3.902761 9.586716 22 Cd 4.499458 7.887529 4.849144 6.426053 3.829860 23 S 2.725545 2.806912 7.315604 1.918285 8.279282 24 Cd 4.476104 8.364218 4.833978 6.912719 3.826400 25 Se 6.501812 11.173415 4.630780 10.180664 7.083170 26 H 3.959954 2.120735 8.256682 1.100741 8.730355 27 Se 6.522553 11.261483 4.634088 10.017845 5.382392 28 Se 6.515641 10.475779 4.635378 9.274694 5.374228 29 H 3.593072 3.518615 7.609142 2.140525 7.571866 30 Se 6.498845 10.779907 4.632576 9.818002 7.080098 31 Cd 4.480742 8.693052 4.834286 7.512739 5.617411 32 Cd 4.459336 8.586045 4.840027 7.723418 7.210644 33 Cd 4.466174 8.190040 4.849811 7.355027 7.216657 34 Cd 4.482339 7.796925 4.845824 6.637193 5.619698 35 Cd 7.406957 11.964517 5.342431 10.584415 4.605738 36 Cd 7.417408 11.256422 5.345083 9.911757 4.598419 37 Se 5.457887 8.599142 6.528079 7.398011 6.194333 38 Se 5.482265 7.569617 6.543132 6.386585 6.199507 39 Cd 7.800580 11.242401 7.541395 10.024085 6.798535 40 Se 9.526509 13.509813 8.014118 12.210437 7.039695 41 Cd 7.811472 10.190251 7.531973 9.033384 6.793855 42 Se 9.544221 12.572112 8.016836 11.341572 7.043866 43 Cd 7.379717 11.813822 5.329684 10.906263 7.979353 44 Se 5.442666 8.401959 6.534368 7.874220 9.032409 45 Se 9.504760 13.321781 8.005511 12.643257 10.662301 46 Cd 7.776876 11.033786 7.537725 10.498482 10.226758 6 7 8 9 10 6 C 0.000000 7 Cd 9.651647 0.000000 8 C 1.522349 10.911214 0.000000 9 Cd 9.626728 4.632067 10.580527 0.000000 10 O 2.466072 11.957678 1.217849 11.787707 0.000000 11 H 1.093920 9.763966 2.147148 10.218115 2.649393 12 Se 4.232121 6.461412 4.994932 6.445105 6.053459 13 O 3.751380 11.025032 4.432870 10.596175 4.892321 14 Se 6.047245 4.447401 7.515875 6.464199 8.449930 15 O 2.774866 11.890114 2.708884 11.498832 2.790669 16 Se 6.020593 6.483568 7.025044 4.448940 8.212103 17 O 2.385665 10.867789 1.394943 10.010587 2.291075 18 Se 8.731473 5.379743 9.441409 7.075403 10.292724 19 H 3.751023 12.739107 3.590385 12.307272 3.457910 20 Se 8.725574 7.087243 9.083381 5.382246 10.117883 21 H 3.266140 11.773976 1.984595 10.758764 2.417906 22 Cd 6.112345 7.221160 6.455919 5.619465 7.542854 23 S 2.831806 8.051547 4.243176 8.105319 5.171602 24 Cd 6.122416 5.618350 6.936192 7.197895 7.771157 25 Se 10.599805 2.695285 11.993809 5.380827 13.040112 26 H 2.168472 9.617548 2.792453 8.709619 3.839027 27 Se 9.744906 2.692280 10.981685 7.083043 11.858708 28 Se 9.700571 7.085577 10.319104 2.693572 11.518271 29 H 1.099317 8.798785 2.118787 8.783166 3.183337 30 Se 10.579008 5.386366 11.691968 2.694133 12.884336 31 Cd 7.213079 3.824430 8.519396 7.204415 9.347245 32 Cd 8.293295 3.838087 9.744408 5.623260 10.754332 33 Cd 8.280513 5.637921 9.461391 3.837968 10.614226 34 Cd 7.166899 7.218339 7.770777 3.829701 8.973820 35 Cd 9.961466 4.607317 10.926371 7.988047 11.722672 36 Cd 9.940778 7.989955 10.289238 4.605740 11.404667 37 Se 6.558008 6.194031 7.570442 9.022854 8.165341 38 Se 6.528289 9.044192 6.602910 6.195366 7.693569 39 Cd 9.123284 6.779340 10.013958 10.226951 10.540499 40 Se 11.367519 7.064253 12.227744 10.667522 12.823561 41 Cd 9.106012 10.220544 9.055153 6.745843 10.069849 42 Se 11.354805 10.668971 11.385472 7.050854 12.404539 43 Cd 11.595075 4.600530 12.899491 4.597825 14.030135 44 Se 8.884229 6.204549 10.256247 6.200289 11.274890 45 Se 13.515062 7.057028 14.859148 7.037624 15.952106 46 Cd 11.478884 6.777469 12.845986 6.801067 13.887772 11 12 13 14 15 11 H 0.000000 12 Se 4.704370 0.000000 13 O 3.945149 7.121778 0.000000 14 Se 5.951064 4.751863 6.952358 0.000000 15 O 2.993906 6.869027 2.305348 7.937223 0.000000 16 Se 6.704109 4.749098 6.236310 4.776503 7.329134 17 O 3.305168 4.711648 5.038308 7.869234 3.539864 18 Se 8.873736 4.809714 11.680419 6.733069 11.483420 19 H 3.874195 7.848103 2.451202 8.702631 0.985759 20 Se 9.385629 4.811038 11.302024 8.204939 11.103832 21 H 4.091373 5.522725 5.641002 8.852431 3.923924 22 Cd 6.869378 2.683868 8.675245 6.759831 8.398747 23 S 3.055225 4.521646 3.059478 4.073490 3.996974 24 Cd 6.181677 2.682704 9.144602 4.946582 8.878119 25 Se 10.672765 8.190054 11.074545 4.810114 12.402643 26 H 3.091746 4.659810 2.931572 6.196675 2.863180 27 Se 9.602373 6.750226 11.593358 4.818615 12.159460 28 Se 10.510327 6.724090 10.768176 8.204341 11.386568 29 H 1.777102 3.140823 4.560882 5.512559 3.826834 30 Se 11.096946 8.178997 10.645006 6.742141 12.025629 31 Cd 6.974668 4.964253 9.055693 2.680440 9.551524 32 Cd 8.338653 6.735231 8.412061 2.679356 9.849345 33 Cd 8.768183 6.734448 7.972624 4.968804 9.483529 34 Cd 8.038676 4.942798 8.126066 6.755910 8.687852 35 Cd 9.860649 6.516998 12.548821 6.510523 12.633557 36 Cd 10.761687 6.508581 11.818339 9.292199 11.920848 37 Se 6.151726 4.682532 9.257600 4.663757 9.091789 38 Se 7.531500 4.678664 8.227630 8.154246 8.056937 39 Cd 8.718321 6.771253 11.906626 6.735923 11.689544 40 Se 11.073820 8.417526 14.158208 8.427109 14.015153 41 Cd 10.095092 6.772466 10.828450 10.288876 10.618337 42 Se 12.283257 8.423466 13.186798 11.707287 13.056204 43 Cd 11.879061 9.260519 11.587365 6.506453 13.115580 44 Se 9.084680 8.124118 7.904509 4.680947 9.772991 45 Se 13.752181 11.677102 12.876672 8.429038 14.681384 46 Cd 11.679021 10.266616 10.498074 6.738589 12.407690 16 17 18 19 20 16 Se 0.000000 17 O 6.608184 0.000000 18 Se 8.205684 9.236412 0.000000 19 H 8.045451 4.375563 12.461571 0.000000 20 Se 6.754154 8.245955 4.574681 12.046073 0.000000 21 H 7.415211 0.985313 9.905269 4.622908 8.711666 22 Cd 4.969091 5.607568 5.248123 9.334158 2.719856 23 S 4.197687 4.696119 8.789882 4.746397 8.858829 24 Cd 6.748932 6.940073 2.718644 9.846775 5.248915 25 Se 6.751973 12.051249 8.025722 13.127695 9.271733 26 H 4.625304 2.744643 9.444587 3.695174 8.552124 27 Se 8.223848 11.171007 4.687423 13.025058 8.028838 28 Se 4.814058 9.438324 8.017318 12.170834 4.686241 29 H 5.503192 2.502538 7.671204 4.810616 7.675170 30 Se 4.807342 11.276391 9.263401 12.706108 8.028609 31 Cd 6.765805 8.882508 4.946590 10.397336 7.840645 32 Cd 4.968281 9.928414 8.080605 10.522449 9.066375 33 Cd 2.681235 9.198009 9.064131 10.115985 8.095428 34 Cd 2.681208 6.922057 7.834502 9.458201 4.959574 35 Cd 9.300294 11.000291 2.748992 13.567738 7.047766 36 Cd 6.525994 9.275132 7.041828 12.779968 2.747478 37 Se 8.144289 8.060817 4.567282 9.968115 7.973773 38 Se 4.681242 5.430570 7.975905 8.849081 4.576714 39 Cd 10.297680 10.427047 4.470003 12.564822 8.833058 40 Se 11.709952 12.474264 4.654870 14.919831 9.209623 41 Cd 6.728989 7.799313 8.839445 11.379263 4.477684 42 Se 8.436281 10.172617 9.222950 13.847452 4.668255 43 Cd 6.509579 12.741329 9.625820 13.781785 9.630940 44 Se 4.681118 10.349706 10.355500 10.275186 10.366118 45 Se 8.413577 14.776044 12.251206 15.226764 12.246029 46 Cd 6.765127 12.872559 11.695271 12.891874 11.718338 21 22 23 24 25 21 H 0.000000 22 Cd 6.149143 0.000000 23 S 5.630345 6.428513 0.000000 24 Cd 7.698606 4.405261 6.335086 0.000000 25 Se 12.999859 9.068017 8.406175 7.833104 0.000000 26 H 3.549031 5.865352 2.452117 7.062074 10.261418 27 Se 12.068108 8.097547 8.585365 4.959328 4.585507 28 Se 9.998660 4.947205 8.690791 8.072514 8.027680 29 H 3.456680 5.109329 2.903426 5.105660 9.939301 30 Se 12.078105 7.837990 8.461183 9.048676 4.689410 31 Cd 9.811953 7.002203 6.109278 3.654475 5.245620 32 Cd 10.897043 8.068122 5.870152 6.980153 2.723911 33 Cd 10.042325 6.998809 5.939234 8.055747 4.962409 34 Cd 7.525052 3.656618 6.244656 6.982222 8.086644 35 Cd 11.776763 7.565027 9.550983 4.080773 7.057558 36 Cd 9.688289 4.077706 9.664517 7.555573 9.637228 37 Se 8.870502 6.980683 6.578231 2.755791 7.969645 38 Se 5.760919 2.759360 6.750410 6.978951 10.365479 39 Cd 11.165577 8.587167 9.194534 4.225309 8.807644 40 Se 13.187643 9.689430 11.305960 5.750820 9.257568 41 Cd 7.953152 4.229669 9.357026 8.592449 11.683081 42 Se 10.346179 5.758837 11.456148 9.699888 12.253660 43 Cd 13.634576 9.524405 9.239859 9.512093 2.744815 44 Se 11.259769 9.104716 6.132402 9.086741 4.571506 45 Se 15.669426 12.025701 10.920956 12.023338 4.680848 46 Cd 13.774194 10.949699 8.759600 10.918867 4.432774 26 27 28 29 30 26 H 0.000000 27 Se 10.291085 0.000000 28 Se 8.526520 9.269211 0.000000 29 H 2.453604 8.909139 8.883418 0.000000 30 Se 9.407367 8.031480 4.581177 9.927429 0.000000 31 Cd 7.928692 2.722600 9.058583 6.482178 8.080114 32 Cd 7.895073 5.261875 7.843664 7.792050 4.955756 33 Cd 7.022768 7.857612 5.258135 7.788798 2.720072 34 Cd 5.836060 9.070275 2.720857 6.458211 5.246468 35 Cd 10.794997 2.749606 9.633482 9.008280 9.640333 36 Cd 9.165352 9.634974 2.750744 9.004866 7.052664 37 Se 7.924739 4.576643 10.351367 5.833041 10.350127 38 Se 5.463176 10.374954 4.563815 5.831031 7.970062 39 Cd 10.502930 4.444201 11.710379 8.356164 11.702785 40 Se 12.569982 4.689290 12.242657 10.504642 12.263820 41 Cd 8.097190 11.715017 4.396114 8.365499 8.765560 42 Se 10.458641 12.251162 4.672669 10.515482 9.233711 43 Cd 10.752072 7.048474 7.045419 10.971639 2.746459 44 Se 7.883008 7.985768 7.981565 8.602606 4.570828 45 Se 12.527787 9.246099 9.216312 13.031094 4.655423 46 Cd 10.455409 8.804930 8.842300 11.128687 4.474313 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.402089 0.000000 33 Cd 6.998824 3.664278 0.000000 34 Cd 8.064991 6.993889 4.406242 0.000000 35 Cd 4.073447 7.565808 9.542579 9.532287 0.000000 36 Cd 9.529544 9.536012 7.572943 4.089740 9.197676 37 Se 2.753880 6.965964 9.095635 9.093078 4.247229 38 Se 9.111800 9.105057 6.979382 2.754338 10.198749 39 Cd 4.193484 8.554399 10.941529 10.946025 3.136896 40 Se 5.765072 9.720682 12.049377 12.025654 2.679864 41 Cd 10.950916 10.921350 8.532140 4.174198 11.251908 42 Se 12.033627 12.039350 9.714977 5.772027 11.594168 43 Cd 7.548828 4.075951 4.077052 7.553105 9.202477 44 Se 6.977028 2.755740 2.756599 6.979592 10.196519 45 Se 9.706570 5.768173 5.748769 9.687156 11.614681 46 Cd 8.546164 4.190048 4.221720 8.585347 11.224870 36 37 38 39 40 36 Cd 0.000000 37 Se 10.188254 0.000000 38 Se 4.253781 9.332873 0.000000 39 Cd 11.245252 2.650541 11.200197 0.000000 40 Se 11.580574 5.005218 12.408074 2.542176 0.000000 41 Cd 3.120434 11.203879 2.651601 12.692626 13.481711 42 Se 2.679078 12.415412 5.013967 13.487828 13.817405 43 Cd 9.197242 10.176705 10.184417 11.220254 11.616422 44 Se 10.200888 9.316718 9.332392 11.167610 12.432980 45 Se 11.587841 12.415922 12.402370 13.473547 13.880034 46 Cd 11.256198 11.152693 11.196033 12.616005 13.477360 41 42 43 44 45 41 Cd 0.000000 42 Se 2.541115 0.000000 43 Cd 11.185893 11.595399 0.000000 44 Se 11.150003 12.428245 4.245190 0.000000 45 Se 13.409578 13.827793 2.683142 5.004925 0.000000 46 Cd 12.625604 13.501265 3.139242 2.644468 2.547930 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.184925 -0.023700 2.766014 2 6 0 -1.335474 -0.830131 7.871561 3 34 0 0.280063 0.033183 -1.819428 4 6 0 -1.678733 -0.484434 6.425324 5 48 0 -2.191065 0.927615 -2.446025 6 6 0 -2.693774 0.655804 6.188081 7 48 0 2.338070 1.773685 -1.971892 8 6 0 -4.083221 0.361117 6.735935 9 48 0 0.799108 -2.590548 -2.174625 10 8 0 -4.628086 0.860120 7.704063 11 1 0 -2.339842 1.606728 6.596905 12 34 0 -2.710518 0.888929 1.962419 13 8 0 -0.277877 -1.300921 8.287491 14 34 0 1.931881 1.774253 2.456920 15 8 0 -2.422648 -0.548689 8.673151 16 34 0 0.352646 -2.728864 2.249696 17 8 0 -4.694427 -0.623462 5.959469 18 34 0 -2.745617 3.531721 -2.056010 19 1 0 -2.288408 -0.830133 9.608292 20 34 0 -4.267394 -0.776920 -2.273991 21 1 0 -5.557607 -0.907161 6.340619 22 48 0 -3.909181 -0.948755 0.416691 23 16 0 -0.052819 -0.088365 5.487587 24 48 0 -2.436579 3.197890 0.624303 25 34 0 4.799543 0.901374 -1.304967 26 1 0 -2.064081 -1.407240 5.965362 27 34 0 1.838510 4.391219 -1.588054 28 34 0 -1.239111 -4.342566 -1.997353 29 1 0 -2.800003 0.767403 5.099615 30 34 0 3.240745 -3.516536 -1.511819 31 48 0 1.136359 3.872427 0.990781 32 48 0 3.978372 0.521828 1.264336 33 48 0 2.767409 -2.932773 1.102366 34 48 0 -1.541505 -3.726714 0.635582 35 48 0 -0.638964 5.263719 -2.401196 36 48 0 -3.686424 -3.403751 -2.831548 37 34 0 -1.081582 5.276776 1.822886 38 34 0 -4.181564 -3.515654 1.391835 39 48 0 -1.220976 7.196157 0.000274 40 34 0 -1.162017 7.891691 -2.444192 41 48 0 -5.385946 -4.778393 -0.604647 42 34 0 -5.709567 -5.139487 -3.099071 43 48 0 5.306219 -1.739371 -1.856110 44 34 0 4.941100 -1.810267 2.372754 45 34 0 7.815612 -2.663031 -1.634644 46 48 0 6.939482 -2.396487 0.743022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0090602 0.0089382 0.0065798 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5214.5547585141 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 19743 LenP2D= 48380. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7531 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. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1384.35638015 A.U. after 36 cycles Convg = 0.5291D-08 -V/T = 2.1930 = 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= 23005 NPrTT= 81356 LenC2= 19743 LenP2D= 48380. 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 0.003400656 -0.001927964 0.011016083 2 6 0.006482580 0.006875945 0.000544953 3 34 0.000328652 -0.000639178 0.004102905 4 6 -0.005985821 -0.004748769 0.008870723 5 48 -0.001675143 0.000306316 -0.000502712 6 6 0.005520354 0.002909322 0.005225344 7 48 0.000931237 -0.001261861 -0.000927216 8 6 -0.010138810 -0.008852581 0.012284159 9 48 0.000896423 0.001614122 -0.000535907 10 8 0.013788367 0.010677815 -0.014595426 11 1 -0.000930609 -0.001374871 -0.002840251 12 34 -0.002173156 0.000545666 -0.004158056 13 8 -0.004339192 -0.002780618 -0.001061109 14 34 0.000136349 -0.000973634 -0.003798817 15 8 -0.004588726 -0.004591789 -0.004697155 16 34 0.000284206 0.002069519 -0.003963067 17 8 -0.002626565 -0.004053923 0.000337432 18 34 0.001118064 -0.001420703 -0.001373582 19 1 0.000045234 0.001697545 0.000964533 20 34 0.001081291 0.001266213 -0.001262598 21 1 0.000621849 0.002328142 0.000918080 22 48 0.001631235 -0.001743056 0.003337132 23 16 -0.001438493 0.000161083 -0.007947822 24 48 0.001888966 0.001152305 0.003926858 25 34 0.000037031 0.001774728 -0.001121124 26 1 0.000896703 0.001410655 0.000412041 27 34 -0.001989379 0.000530938 -0.001106929 28 34 -0.002094919 -0.000255926 -0.001278921 29 1 0.000611713 0.001076388 -0.001540525 30 34 0.000236989 -0.001744773 -0.001512655 31 48 0.000861595 0.001527821 0.003848267 32 48 -0.001273413 0.000353398 0.003726700 33 48 -0.002010901 -0.000698721 0.003789510 34 48 0.001157007 -0.002479891 0.003392771 35 48 -0.001376230 -0.004249440 0.005249943 36 48 -0.001228075 0.003811004 0.006298890 37 34 -0.001088968 0.000197859 -0.005300821 38 34 -0.001138649 0.000552651 -0.004860371 39 48 0.000532020 0.000851110 -0.003913783 40 34 -0.000522847 0.000121082 -0.000379946 41 48 0.000577462 -0.000164711 -0.004895878 42 34 -0.000437230 -0.000185314 -0.000188042 43 48 0.005350541 -0.000713696 0.004927420 44 34 -0.000079410 0.000742939 -0.005124375 45 34 -0.000104565 0.000439690 -0.000350248 46 48 -0.001175423 -0.000132837 -0.003936409 ------------------------------------------------------------------- Cartesian Forces: Max 0.014595426 RMS 0.003815338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021650157 RMS 0.002053832 Search for a local minimum. Step number 6 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.70D-02 DEPred=-1.72D-02 R= 9.93D-01 SS= 1.41D+00 RLast= 7.57D-01 DXNew= 2.4000D+00 2.2722D+00 Trust test= 9.93D-01 RLast= 7.57D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00230 0.00236 0.00246 0.00484 Eigenvalues --- 0.00520 0.00661 0.00692 0.00945 0.00950 Eigenvalues --- 0.01137 0.01224 0.01244 0.01294 0.01360 Eigenvalues --- 0.01413 0.01616 0.01818 0.01823 0.02059 Eigenvalues --- 0.02066 0.02589 0.02850 0.03013 0.03024 Eigenvalues --- 0.03817 0.03882 0.03969 0.04059 0.04071 Eigenvalues --- 0.04079 0.04203 0.04500 0.04554 0.04936 Eigenvalues --- 0.04988 0.05020 0.05308 0.05938 0.06769 Eigenvalues --- 0.06782 0.07301 0.07379 0.07422 0.07616 Eigenvalues --- 0.07682 0.07822 0.08077 0.08095 0.08360 Eigenvalues --- 0.08439 0.08441 0.08547 0.08564 0.08576 Eigenvalues --- 0.08643 0.08693 0.08881 0.08899 0.08910 Eigenvalues --- 0.08925 0.09144 0.09200 0.09286 0.09328 Eigenvalues --- 0.09364 0.09413 0.09437 0.09515 0.09590 Eigenvalues --- 0.09599 0.09668 0.09675 0.09958 0.10106 Eigenvalues --- 0.10314 0.10327 0.10344 0.10393 0.10432 Eigenvalues --- 0.10638 0.10956 0.11219 0.11229 0.11283 Eigenvalues --- 0.11522 0.11558 0.11702 0.12166 0.12239 Eigenvalues --- 0.12271 0.12308 0.12528 0.12825 0.12907 Eigenvalues --- 0.13511 0.13641 0.14218 0.15004 0.15089 Eigenvalues --- 0.15155 0.15409 0.15445 0.15517 0.15877 Eigenvalues --- 0.15994 0.16063 0.17428 0.17493 0.18874 Eigenvalues --- 0.19211 0.19247 0.19693 0.22177 0.24591 Eigenvalues --- 0.24746 0.25042 0.26187 0.26930 0.27612 Eigenvalues --- 0.28577 0.28768 0.29933 0.37211 0.37244 Eigenvalues --- 0.37316 0.40912 0.40951 0.43451 0.55301 Eigenvalues --- 0.55508 0.67549 RFO step: Lambda=-1.55806136D-02 EMin= 2.15974373D-03 Quartic linear search produced a step of 0.37130. Iteration 1 RMS(Cart)= 0.12628138 RMS(Int)= 0.00825501 Iteration 2 RMS(Cart)= 0.01043436 RMS(Int)= 0.00065330 Iteration 3 RMS(Cart)= 0.00033671 RMS(Int)= 0.00058927 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00058927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.29706 -0.00211 -0.01014 -0.03284 -0.04273 5.25433 R2 5.28078 -0.00153 -0.00616 -0.02449 -0.03047 5.25030 R3 5.30252 -0.00193 -0.00592 -0.02768 -0.03330 5.26922 R4 5.15053 0.00360 0.03534 0.04844 0.08378 5.23431 R5 2.88388 0.00487 -0.00086 0.01742 0.01655 2.90044 R6 2.32456 0.00453 -0.00725 0.00323 -0.00402 2.32054 R7 2.60734 -0.00044 0.00504 0.00048 0.00552 2.61287 R8 5.10545 -0.00041 0.01552 0.00363 0.01985 5.12530 R9 5.10156 -0.00046 0.01490 0.00356 0.01918 5.12074 R10 5.09860 -0.00056 0.01420 0.00242 0.01732 5.11592 R11 2.91945 0.00731 -0.00626 0.02339 0.01713 2.93658 R12 3.62503 -0.00391 0.00033 -0.01032 -0.00999 3.61504 R13 2.08010 -0.00115 -0.00122 -0.00299 -0.00421 2.07589 R14 5.08509 -0.00039 0.01926 0.01121 0.03059 5.11568 R15 5.08690 -0.00027 0.01957 0.01274 0.03243 5.11933 R16 2.87682 0.00171 0.00520 0.00618 0.01138 2.88820 R17 2.06721 -0.00062 -0.00193 -0.00173 -0.00366 2.06355 R18 2.07741 -0.00135 -0.00050 -0.00243 -0.00293 2.07448 R19 5.09335 -0.00019 0.01963 0.01226 0.03202 5.12537 R20 5.08767 -0.00039 0.01883 0.01022 0.02923 5.11690 R21 2.30140 0.02165 -0.02320 0.03881 0.01562 2.31702 R22 2.63606 0.00150 -0.00317 0.00256 -0.00061 2.63545 R23 5.09011 -0.00035 0.02027 0.01257 0.03303 5.12314 R24 5.09117 -0.00021 0.02048 0.01349 0.03412 5.12529 R25 5.07178 0.00009 0.00181 0.00080 0.00239 5.07417 R26 5.06957 0.00027 0.00241 0.00312 0.00537 5.07495 R27 5.06530 0.00009 0.00362 0.00245 0.00593 5.07122 R28 5.06325 -0.00011 0.00290 0.00079 0.00349 5.06674 R29 1.86281 -0.00105 -0.00006 -0.00165 -0.00171 1.86111 R30 5.06680 0.00030 0.00349 0.00257 0.00592 5.07271 R31 5.06675 0.00026 0.00357 0.00221 0.00564 5.07239 R32 1.86197 -0.00132 -0.00027 -0.00231 -0.00258 1.85939 R33 5.13749 -0.00100 0.01282 0.00096 0.01397 5.15146 R34 5.19484 0.00033 0.02046 0.01615 0.03612 5.23096 R35 5.13978 -0.00106 0.01283 0.00063 0.01359 5.15337 R36 5.19198 0.00014 0.01959 0.01364 0.03276 5.22474 R37 5.21444 0.00037 0.02533 0.01969 0.04500 5.25944 R38 5.20769 0.00021 0.02524 0.01895 0.04428 5.25197 R39 5.14745 -0.00103 0.01239 0.00055 0.01308 5.16053 R40 5.18695 0.00017 0.01916 0.01318 0.03192 5.21887 R41 5.14497 -0.00107 0.01221 -0.00030 0.01210 5.15707 R42 5.19600 0.00038 0.02056 0.01588 0.03599 5.23199 R43 5.14167 -0.00120 0.01107 -0.00215 0.00915 5.15083 R44 5.19815 0.00046 0.02180 0.01694 0.03829 5.23645 R45 5.14019 -0.00099 0.01230 0.00042 0.01292 5.15311 R46 5.19006 0.00025 0.02028 0.01449 0.03434 5.22440 R47 5.20408 0.00033 0.02453 0.01940 0.04394 5.24802 R48 5.20759 0.00038 0.02489 0.02018 0.04504 5.25263 R49 5.20922 0.00006 0.02459 0.01820 0.04287 5.25209 R50 5.20494 0.00017 0.02362 0.01763 0.04127 5.24621 R51 5.92787 0.00455 0.05584 0.09395 0.14989 6.07776 R52 5.06421 -0.00053 0.01358 0.00593 0.01970 5.08391 R53 5.89677 0.00499 0.05881 0.09915 0.15806 6.05482 R54 5.06272 -0.00040 0.01357 0.00752 0.02130 5.08402 R55 5.00880 -0.00015 -0.00102 -0.00629 -0.00763 5.00116 R56 5.01080 -0.00045 -0.00127 -0.00972 -0.01133 4.99947 R57 4.80402 0.00087 -0.00799 -0.00273 -0.01113 4.79288 R58 4.80201 0.00109 -0.00808 -0.00012 -0.00863 4.79338 R59 5.07040 -0.00028 0.01434 0.00876 0.02330 5.09370 R60 5.93231 0.00459 0.05550 0.09440 0.15000 6.08231 R61 4.99732 -0.00033 -0.00168 -0.00788 -0.00990 4.98742 R62 4.81489 0.00086 -0.00740 -0.00193 -0.00979 4.80510 A1 2.02787 0.00051 0.00688 0.01494 0.01965 2.04752 A2 2.01944 0.00075 0.00707 0.01539 0.02030 2.03974 A3 1.91523 -0.00112 -0.01031 -0.02880 -0.03883 1.87640 A4 2.04295 0.00041 0.00613 0.01358 0.01748 2.06043 A5 1.65991 0.00001 -0.00743 -0.01067 -0.01748 1.64243 A6 1.72296 -0.00149 -0.01182 -0.02885 -0.04042 1.68254 A7 2.21494 -0.00484 0.02175 -0.01514 0.00390 2.21884 A8 1.90406 0.01039 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0.00094 0.00942 0.02308 0.03207 0.99129 D96 0.23266 0.00025 0.00440 0.00582 0.01029 0.24295 D97 3.05990 0.00067 0.00522 0.00715 0.01241 3.07231 D98 1.87697 -0.00062 -0.00912 -0.02281 -0.03155 1.84542 D99 -0.94817 -0.00101 -0.00997 -0.02391 -0.03348 -0.98165 D100 -0.23147 -0.00029 -0.00451 -0.00622 -0.01080 -0.24227 D101 -3.05662 -0.00067 -0.00536 -0.00732 -0.01273 -3.06934 D102 -1.87159 0.00053 0.00780 0.01958 0.02695 -1.84464 D103 0.94895 0.00091 0.00935 0.02146 0.03047 0.97942 D104 0.22932 0.00016 0.00450 0.00734 0.01197 0.24129 D105 3.04986 0.00055 0.00605 0.00922 0.01549 3.06535 D106 1.86492 -0.00044 -0.00738 -0.01914 -0.02616 1.83876 D107 -0.96537 -0.00084 -0.00830 -0.02003 -0.02804 -0.99340 D108 -0.22988 -0.00021 -0.00467 -0.00781 -0.01260 -0.24248 D109 -3.06017 -0.00061 -0.00559 -0.00870 -0.01448 -3.07464 D110 -0.42011 -0.00058 -0.00070 -0.00072 -0.00150 -0.42161 D111 2.42139 -0.00100 -0.00238 -0.00526 -0.00780 2.41360 D112 -2.44263 0.00102 0.00490 0.00778 0.01243 -2.43021 D113 0.39887 0.00060 0.00321 0.00324 0.00613 0.40500 D114 -0.63517 -0.00042 -0.00347 -0.00890 -0.01254 -0.64771 D115 -2.43980 0.00072 0.00299 0.00677 0.00987 -2.42993 D116 2.96581 0.00138 0.01554 0.02551 0.04061 3.00642 D117 0.99160 -0.00043 -0.00128 -0.00367 -0.00488 0.98672 D118 -0.81302 0.00071 0.00517 0.01200 0.01752 -0.79550 D119 -1.69059 0.00137 0.01772 0.03074 0.04826 -1.64233 D120 0.41427 0.00059 0.00163 0.00229 0.00401 0.41828 D121 -2.41596 0.00090 0.00255 0.00524 0.00795 -2.40802 D122 2.43208 -0.00094 -0.00381 -0.00618 -0.00971 2.42237 D123 -0.39816 -0.00064 -0.00289 -0.00322 -0.00577 -0.40393 D124 0.64136 0.00047 0.00366 0.00942 0.01323 0.65460 D125 2.43073 -0.00065 -0.00270 -0.00571 -0.00854 2.42219 D126 -2.96712 -0.00134 -0.01587 -0.02512 -0.04053 -3.00765 D127 -0.98511 0.00046 0.00109 0.00332 0.00436 -0.98075 D128 0.80425 -0.00066 -0.00528 -0.01180 -0.01741 0.78684 D129 1.68959 -0.00135 -0.01844 -0.03122 -0.04940 1.64019 D130 -1.38630 -0.00205 -0.01037 -0.02191 -0.03208 -1.41839 D131 -3.12886 0.00024 -0.00193 -0.00528 -0.00699 -3.13585 D132 1.46868 -0.00198 -0.00883 -0.02063 -0.02960 1.43908 D133 -0.27388 0.00031 -0.00038 -0.00400 -0.00451 -0.27838 D134 1.39976 0.00195 0.00937 0.02005 0.02922 1.42898 D135 -3.12848 -0.00044 0.00048 0.00280 0.00308 -3.12539 D136 -1.46478 0.00199 0.00840 0.01988 0.02843 -1.43636 D137 0.29016 -0.00040 -0.00048 0.00263 0.00229 0.29245 D138 -0.42006 -0.00049 -0.00078 -0.00055 -0.00137 -0.42143 D139 2.42091 -0.00091 -0.00369 -0.00701 -0.01100 2.40990 D140 -2.43901 0.00112 0.00568 0.00927 0.01472 -2.42429 D141 0.40196 0.00071 0.00276 0.00281 0.00509 0.40704 D142 -0.63953 -0.00053 -0.00456 -0.01095 -0.01569 -0.65523 D143 2.96694 0.00116 0.01357 0.02223 0.03508 3.00202 D144 -2.45357 0.00060 0.00260 0.00642 0.00910 -2.44447 D145 0.98807 -0.00050 -0.00109 -0.00376 -0.00487 0.98320 D146 -1.68865 0.00118 0.01704 0.02943 0.04591 -1.64274 D147 -0.82597 0.00063 0.00608 0.01362 0.01993 -0.80604 D148 0.42007 0.00057 0.00103 0.00139 0.00249 0.42256 D149 -2.42019 0.00096 0.00409 0.00783 0.01226 -2.40793 D150 2.44184 -0.00099 -0.00497 -0.00772 -0.01242 2.42942 D151 -0.39842 -0.00061 -0.00191 -0.00128 -0.00265 -0.40107 D152 0.62990 0.00046 0.00379 0.00956 0.01348 0.64338 D153 2.44269 -0.00065 -0.00323 -0.00735 -0.01063 2.43206 D154 -2.97780 -0.00119 -0.01429 -0.02314 -0.03675 -3.01455 D155 -0.99064 0.00041 0.00014 0.00203 0.00215 -0.98849 D156 0.82215 -0.00070 -0.00689 -0.01487 -0.02196 0.80019 D157 1.68484 -0.00124 -0.01795 -0.03066 -0.04808 1.63677 D158 -0.42309 -0.00056 -0.00044 0.00045 -0.00006 -0.42315 D159 2.42308 -0.00096 -0.00348 -0.00659 -0.01037 2.41271 D160 -2.44319 0.00101 0.00519 0.00905 0.01397 -2.42922 D161 0.40297 0.00060 0.00215 0.00201 0.00366 0.40664 D162 -0.64281 -0.00046 -0.00373 -0.00899 -0.01288 -0.65569 D163 -2.45837 0.00069 0.00355 0.00837 0.01193 -2.44644 D164 2.96599 0.00121 0.01481 0.02363 0.03776 3.00374 D165 0.98512 -0.00041 -0.00019 -0.00213 -0.00228 0.98284 D166 -0.83044 0.00073 0.00710 0.01523 0.02253 -0.80790 D167 -1.68927 0.00125 0.01836 0.03049 0.04836 -1.64091 D168 0.42307 0.00059 0.00064 0.00008 0.00078 0.42385 D169 -2.41310 0.00104 0.00321 0.00634 0.00974 -2.40336 D170 2.44017 -0.00110 -0.00568 -0.00990 -0.01535 2.42482 D171 -0.39601 -0.00065 -0.00312 -0.00363 -0.00639 -0.40240 D172 0.63818 0.00053 0.00446 0.01065 0.01533 0.65351 D173 -2.96302 -0.00127 -0.01453 -0.02410 -0.03811 -3.00113 D174 2.43974 -0.00060 -0.00215 -0.00532 -0.00759 2.43215 D175 -0.99184 0.00047 0.00152 0.00450 0.00598 -0.98586 D176 1.69014 -0.00134 -0.01747 -0.03025 -0.04746 1.64268 D177 0.80972 -0.00066 -0.00510 -0.01147 -0.01695 0.79277 D178 -1.39861 -0.00201 -0.00950 -0.02081 -0.03022 -1.42883 D179 3.10982 0.00039 0.00085 -0.00013 0.00082 3.11065 D180 1.46772 -0.00206 -0.01017 -0.02291 -0.03333 1.43439 D181 -0.30703 0.00034 0.00019 -0.00224 -0.00229 -0.30932 D182 1.39668 0.00194 0.00915 0.02012 0.02920 1.42588 D183 -3.11074 -0.00047 -0.00117 -0.00064 -0.00190 -3.11264 D184 -1.46700 0.00199 0.00967 0.02219 0.03210 -1.43490 D185 0.30877 -0.00041 -0.00065 0.00143 0.00100 0.30977 D186 -1.39657 -0.00185 -0.00831 -0.01764 -0.02587 -1.42244 D187 3.13103 0.00052 0.00041 -0.00075 -0.00025 3.13078 D188 1.46278 -0.00197 -0.00853 -0.01984 -0.02856 1.43422 D189 -0.29281 0.00039 0.00020 -0.00295 -0.00293 -0.29574 D190 1.40315 0.00195 0.00914 0.01887 0.02789 1.43104 D191 -3.10392 -0.00033 -0.00097 -0.00100 -0.00210 -3.10602 D192 -1.46616 0.00201 0.00978 0.02164 0.03163 -1.43453 D193 0.30996 -0.00028 -0.00033 0.00178 0.00163 0.31159 D194 1.02393 0.00073 0.00367 0.00495 0.00851 1.03244 D195 -1.05182 -0.00077 -0.00144 -0.00011 -0.00139 -1.05321 D196 -1.00788 -0.00075 -0.00370 -0.00534 -0.00893 -1.01681 D197 1.06526 0.00079 0.00114 -0.00001 0.00094 1.06620 D198 -0.73431 0.00043 0.00178 0.00224 0.00407 -0.73024 D199 -0.67681 -0.00002 -0.00450 -0.01071 -0.01525 -0.69206 D200 0.75786 -0.00036 -0.00271 -0.00490 -0.00755 0.75031 D201 0.81536 -0.00082 -0.00899 -0.01785 -0.02688 0.78849 D202 0.71560 -0.00036 -0.00122 -0.00110 -0.00246 0.71314 D203 0.63689 0.00010 0.00497 0.01281 0.01778 0.65467 D204 -0.77385 0.00035 0.00320 0.00604 0.00920 -0.76465 D205 -0.85256 0.00081 0.00939 0.01995 0.02944 -0.82312 D206 1.05727 0.00083 0.00201 0.00101 0.00290 1.06017 D207 -1.02371 -0.00080 -0.00385 -0.00568 -0.00942 -1.03313 D208 -0.76228 0.00040 0.00271 0.00504 0.00767 -0.75462 D209 -0.82385 0.00078 0.00812 0.01699 0.02514 -0.79871 D210 0.73397 -0.00040 -0.00147 -0.00172 -0.00324 0.73073 D211 0.67241 -0.00002 0.00394 0.01023 0.01423 0.68664 Item Value Threshold Converged? Maximum Force 0.021650 0.000450 NO RMS Force 0.002054 0.000300 NO Maximum Displacement 1.030202 0.001800 NO RMS Displacement 0.132336 0.001200 NO Predicted change in Energy=-1.257696D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.148332 0.322281 -4.140742 2 6 0 -5.252091 -0.207591 -9.385980 3 34 0 -4.613867 -0.184496 0.446860 4 6 0 -4.597655 -0.129325 -7.999858 5 48 0 -1.902318 -0.241979 0.433664 6 6 0 -3.226572 0.587652 -7.855284 7 48 0 -5.866069 2.114429 1.146737 8 6 0 -2.067957 -0.103754 -8.573256 9 48 0 -5.959972 -2.525089 0.643625 10 8 0 -1.307436 0.360060 -9.415774 11 1 0 -3.271837 1.628055 -8.183826 12 34 0 -2.372503 0.238558 -4.003671 13 8 0 -6.450042 -0.310852 -9.635327 14 34 0 -6.397237 2.652580 -3.286856 15 8 0 -4.272081 -0.330263 -10.353611 16 34 0 -6.500433 -2.091925 -3.796739 17 8 0 -1.865184 -1.357861 -7.997872 18 34 0 -0.549854 2.073758 0.064084 19 1 0 -4.631895 -0.409142 -11.266986 20 34 0 -0.635636 -2.478315 -0.422599 21 1 0 -1.069469 -1.796995 -8.374902 22 48 0 -1.593694 -2.104423 -2.948288 23 16 0 -5.840849 0.688297 -6.797559 24 48 0 -1.514628 2.275028 -2.477566 25 34 0 -8.571677 2.223293 0.991694 26 1 0 -4.489940 -1.156135 -7.624636 27 34 0 -4.577724 4.470346 0.797854 28 34 0 -4.763385 -4.802783 -0.210826 29 1 0 -2.976966 0.571415 -6.786393 30 34 0 -8.667201 -2.495255 0.482434 31 48 0 -4.640012 4.142495 -1.910669 32 48 0 -8.473791 1.986335 -1.727080 33 48 0 -8.557177 -1.687594 -2.119796 34 48 0 -4.802402 -3.908068 -2.785202 35 48 0 -1.822752 4.331844 1.035265 36 48 0 -2.005568 -4.831355 0.057711 37 34 0 -2.306860 4.823171 -3.254372 38 34 0 -2.491736 -4.398094 -4.243918 39 48 0 -1.119822 6.301666 -1.408035 40 34 0 -0.434835 6.636351 1.010957 41 48 0 -1.413331 -6.285123 -2.735478 42 34 0 -0.738847 -7.150243 -0.448401 43 48 0 -9.842279 -0.186132 1.446970 44 34 0 -10.375529 0.288827 -2.835180 45 34 0 -12.529880 -0.165478 1.651752 46 48 0 -12.089676 0.139828 -0.833924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.272955 0.000000 3 Se 4.646349 9.853558 0.000000 4 C 3.924280 1.534844 8.446913 0.000000 5 Cd 5.637391 10.375335 2.712190 8.854480 0.000000 6 C 4.190633 2.660482 8.452597 1.553971 8.434963 7 Cd 5.628887 10.803096 2.709778 9.502816 4.666096 8 C 5.414554 3.287858 9.372868 2.593995 9.009503 9 Cd 5.626406 10.318182 2.707229 9.072232 4.660604 10 O 6.525326 3.985401 10.416360 3.615226 9.885735 11 H 4.644654 2.955702 8.920489 2.209078 8.923774 12 Se 2.780471 6.120484 5.000990 4.588698 4.487976 13 O 5.682058 1.227976 10.248805 2.477711 11.048580 14 Se 2.778341 6.833099 5.016975 5.761065 6.513450 15 O 6.308199 1.382670 10.806861 2.384644 11.044858 16 Se 2.788352 6.028988 5.020512 5.013838 6.516231 17 O 5.336609 3.836809 8.957987 2.995947 8.505138 18 Se 6.472575 10.799041 4.665022 9.287918 2.707099 19 H 7.182273 1.990841 11.716013 3.279267 12.015978 20 Se 6.483236 10.334894 4.673744 8.867367 2.709035 21 H 6.249526 4.587244 9.642945 3.920443 8.983460 22 Cd 4.466127 7.643672 4.933011 6.200254 3.873183 23 S 2.769878 2.801638 7.399247 1.912999 8.286617 24 Cd 4.447829 8.237610 4.920041 6.766216 3.867931 25 Se 6.455620 11.163555 4.664606 10.108198 7.132272 26 H 3.841447 2.140781 8.130712 1.098514 8.512794 27 Se 6.474702 11.227125 4.668197 9.927593 5.431062 28 Se 6.469829 10.273172 4.667277 9.085025 5.422361 29 H 3.431672 3.541312 7.454582 2.142467 7.344774 30 Se 6.457144 10.690276 4.665876 9.700934 7.130447 31 Cd 4.452600 8.670534 4.927624 7.438310 5.675780 32 Cd 4.433229 8.593685 4.933309 7.671258 7.267630 33 Cd 4.443427 8.118586 4.939303 7.258178 7.273039 34 Cd 4.455671 7.580634 4.934243 6.443093 5.675544 35 Cd 7.343509 11.873044 5.341711 10.451582 4.613904 36 Cd 7.352818 11.004654 5.343028 9.682583 4.605906 37 Se 5.396076 8.460471 6.640643 7.231500 6.278616 38 Se 5.417572 7.184753 6.652912 6.063362 6.284941 39 Cd 7.710359 11.094759 7.597321 9.844039 6.842766 40 Se 9.414061 13.346977 8.019132 12.012420 7.056784 41 Cd 7.718989 9.792939 7.588699 8.703302 6.841211 42 Se 9.429504 12.184010 8.021153 11.009458 7.060865 43 Cd 7.315337 11.765335 5.323206 10.805178 8.004554 44 Se 5.387875 8.331208 6.647749 7.760965 9.097384 45 Se 9.395644 13.221177 8.007209 12.493001 10.697413 46 Cd 7.690942 10.954950 7.591661 10.370797 10.273014 6 7 8 9 10 6 C 0.000000 7 Cd 9.504440 0.000000 8 C 1.528370 10.668845 0.000000 9 Cd 9.454739 4.667662 10.293762 0.000000 10 O 2.483951 11.637250 1.226113 11.452584 0.000000 11 H 1.091984 9.696701 2.144795 10.119218 2.642798 12 Se 3.960584 6.500046 4.592497 6.488839 5.517245 13 O 3.790333 11.066884 4.513708 10.526152 5.190831 14 Se 5.931911 4.497610 7.367907 6.515224 8.290076 15 O 2.859597 11.864878 2.842382 11.340434 3.185155 16 Se 5.862601 6.521793 6.812839 4.494058 8.034489 17 O 2.378808 10.568243 1.394621 9.633545 2.296253 18 Se 8.490567 5.425490 9.036029 7.124229 9.663250 19 H 3.822072 12.727612 3.731383 12.169785 3.882098 20 Se 8.447361 7.135373 8.609488 5.430246 9.454358 21 H 3.257244 11.356418 1.975700 10.284988 2.406850 22 Cd 5.830280 7.267816 5.988978 5.669496 6.927048 23 S 2.821942 8.071327 4.244427 8.106248 5.245439 24 Cd 5.890488 5.665369 6.566751 7.248727 7.200609 25 Se 10.464916 2.712231 11.798380 5.430404 12.827946 26 H 2.165661 9.461887 2.805955 8.508770 3.954157 27 Se 9.580069 2.707748 10.725624 7.132356 11.485096 28 Se 9.479257 7.134894 9.963756 2.711051 11.105386 29 H 1.097768 8.582678 2.115426 8.584395 3.121802 30 Se 10.422203 5.434780 11.457523 2.712188 12.660707 31 Cd 7.069170 3.868333 8.308800 7.261087 9.040989 32 Cd 8.188071 3.882710 9.605899 5.682647 10.635668 33 Cd 8.154012 5.689260 9.287931 3.883731 10.487274 34 Cd 6.957044 7.270626 7.446580 3.874204 8.625322 35 Cd 9.748413 4.612783 10.585760 8.017949 11.192177 36 Cd 9.668091 8.020808 9.841123 4.615134 10.825207 37 Se 6.320909 6.274952 7.254115 9.084963 7.673401 38 Se 6.199969 9.102651 6.112619 6.278924 7.126759 39 Cd 8.868787 6.825444 9.657575 10.273654 9.973052 40 Se 11.090122 7.068559 11.830183 10.704862 12.201229 41 Cd 8.759869 10.268932 8.527456 6.799128 9.423164 42 Se 10.996622 10.708269 10.836641 7.060079 11.710752 43 Cd 11.441078 4.603582 12.682736 4.603086 13.825379 44 Se 8.740613 6.286789 10.104226 6.286283 11.204446 45 Se 13.323005 7.061118 14.628958 7.053210 15.770528 46 Cd 11.316124 6.823148 12.664574 6.845306 13.782357 11 12 13 14 15 11 H 0.000000 12 Se 4.495910 0.000000 13 O 3.995899 6.974506 0.000000 14 Se 5.898991 4.747610 7.006269 0.000000 15 O 3.089250 6.652345 2.293430 7.959438 0.000000 16 Se 6.596107 4.744868 6.104415 4.772940 7.145739 17 O 3.305896 4.331232 4.979801 7.669212 3.521167 18 Se 8.696888 4.820440 11.600740 6.764297 11.320895 19 H 3.937741 7.634141 2.444919 8.727717 0.984856 20 Se 9.167796 4.818940 11.107636 8.229586 10.791796 21 H 4.076507 4.994902 5.722575 8.606511 4.040213 22 Cd 6.645180 2.685133 8.456803 6.768879 8.072188 23 S 3.066710 4.476327 3.069584 4.061158 4.017961 24 Cd 6.005645 2.685547 9.070758 4.963604 8.742036 25 Se 10.612859 8.205034 11.129097 4.818554 12.398512 26 H 3.090014 4.420418 2.932471 6.079508 2.859517 27 Se 9.510759 6.769466 11.628272 4.826982 12.144729 28 Se 10.351286 6.746636 10.575607 8.228843 11.095986 29 H 1.776586 2.867004 4.577890 5.317542 3.900691 30 Se 11.009801 8.198908 10.585675 6.772038 11.892189 31 Cd 6.895420 4.976241 9.098288 2.683575 9.561601 32 Cd 8.299293 6.742648 8.480154 2.681205 9.871071 33 Cd 8.700621 6.746053 7.925822 4.986430 9.380837 34 Cd 7.882666 4.958183 7.910682 6.770321 8.388250 35 Cd 9.716067 6.515220 12.523098 6.513568 12.547548 36 Cd 10.547529 6.506418 11.582025 9.299578 11.566873 37 Se 5.953105 4.645906 9.178276 4.630735 8.989948 38 Se 7.241955 4.644403 7.838433 8.116705 7.552829 39 Cd 8.507947 6.713257 11.824762 6.685575 11.573356 40 Se 10.847841 8.356603 14.063774 8.360136 13.871250 41 Cd 9.785548 6.714666 10.424409 10.248213 10.083093 42 Se 11.971272 8.360810 12.798227 11.669170 12.534315 43 Cd 11.798908 9.256749 11.590520 6.506590 13.049966 44 Se 8.992441 8.088035 7.874710 4.649532 9.703718 45 Se 13.625957 11.632684 12.821221 8.363050 14.572135 46 Cd 11.575412 10.221570 10.462948 6.688398 12.327215 16 17 18 19 20 16 Se 0.000000 17 O 6.298723 0.000000 18 Se 8.226072 8.860092 0.000000 19 H 7.882118 4.386555 12.297194 0.000000 20 Se 6.777164 7.755770 4.578819 11.741051 0.000000 21 H 7.109285 0.983947 9.298883 4.793867 7.993218 22 Cd 4.979569 5.111689 5.255586 9.016949 2.727045 23 S 4.143623 4.629626 8.774752 4.758332 8.818265 24 Cd 6.757866 6.617746 2.726038 9.704434 5.252599 25 Se 6.770542 11.773445 8.076661 13.142557 9.331992 26 H 4.423865 2.658824 9.223497 3.720869 8.274850 27 Se 8.238355 10.894525 4.744027 13.014326 8.081674 28 Se 4.819217 8.994729 8.069463 11.897900 4.741973 29 H 5.333501 2.534925 7.421384 4.876063 7.435089 30 Se 4.813407 10.930540 9.324282 12.597001 8.082414 31 Cd 6.773951 8.660694 4.990864 10.404716 7.879372 32 Cd 4.980948 9.704647 8.124327 10.559748 9.114353 33 Cd 2.684365 8.913096 9.112317 10.035605 8.139810 34 Cd 2.684192 6.504055 7.873045 9.176721 4.998803 35 Cd 9.300202 10.675772 2.768107 13.480119 7.064905 36 Cd 6.524191 8.773671 7.056892 12.437939 2.764815 37 Se 8.105478 7.803911 4.653869 9.848089 8.007724 38 Se 4.646292 4.871115 8.013405 8.355567 4.661882 39 Cd 10.252281 10.131628 4.513005 12.432559 8.848367 40 Se 11.665686 12.128987 4.661229 14.764896 9.228898 41 Cd 6.677409 7.223218 8.857428 10.847716 4.521726 42 Se 8.366230 9.582006 9.240159 13.328167 4.673139 43 Cd 6.503574 12.418215 9.662745 13.741998 9.670143 44 Se 4.648542 10.089150 10.398827 10.226037 10.408800 45 Se 8.351735 14.431658 12.290479 15.143689 12.293298 46 Cd 6.708102 12.574000 11.735161 12.836224 11.756653 21 22 23 24 25 21 H 0.000000 22 Cd 5.460537 0.000000 23 S 5.606314 6.376088 0.000000 24 Cd 7.180399 4.405387 6.316348 0.000000 25 Se 12.656182 9.107405 8.395599 7.863865 0.000000 26 H 3.559947 5.581731 2.431244 6.864233 10.115446 27 Se 11.650188 8.134225 8.578442 4.993030 4.586772 28 Se 9.451556 4.982146 8.642797 8.110977 8.081762 29 H 3.430929 4.878996 2.866289 4.858676 9.722557 30 Se 11.690403 7.871284 8.433361 9.092663 4.746911 31 Cd 9.476953 7.027140 6.103702 3.684675 5.250241 32 Cd 10.645709 8.096999 5.858928 7.005464 2.730835 33 Cd 9.757258 7.024972 5.908025 8.088750 4.997661 34 Cd 7.045294 3.684500 6.189018 7.009621 8.128096 35 Cd 11.255281 7.572761 9.527521 4.082329 7.070776 36 Cd 9.010693 4.079440 9.600556 7.561040 9.682673 37 Se 8.460353 6.970930 6.491567 2.779225 8.002273 38 Se 5.084643 2.783175 6.603713 6.971751 10.402888 39 Cd 10.683075 8.559164 9.101922 4.184923 8.827342 40 Se 12.634020 9.665388 11.206126 5.688311 9.256546 41 Cd 7.215583 4.189996 9.204999 8.564635 11.727185 42 Se 9.570579 5.695655 11.304200 9.672388 12.300010 43 Cd 13.267489 9.541347 9.205886 9.529380 2.761709 44 Se 11.029140 9.102805 6.035175 9.087819 4.651989 45 Se 15.314589 12.021649 10.810315 12.014288 4.670040 46 Cd 13.493058 10.939508 8.655264 10.912941 4.477725 26 27 28 29 30 26 H 0.000000 27 Se 10.129330 0.000000 28 Se 8.266643 9.329674 0.000000 29 H 2.444620 8.676687 8.678212 0.000000 30 Se 9.217773 8.083497 4.587491 9.727235 0.000000 31 Cd 7.794063 2.729004 9.106189 6.268255 8.124342 32 Cd 7.779933 5.265447 7.884051 7.603534 5.000402 33 Cd 6.864993 7.891068 5.267012 7.617020 2.726907 34 Cd 5.575920 9.115185 2.725702 6.277540 5.254537 35 Cd 10.593662 2.768649 9.676852 8.755077 9.683047 36 Cd 8.871178 9.679124 2.771007 8.773557 7.072136 37 Se 7.721214 4.658524 10.390221 5.567912 10.391200 38 Se 5.092383 10.412495 4.646503 5.603182 8.005971 39 Cd 10.277287 4.491856 11.748091 8.075364 11.744048 40 Se 12.318287 4.679799 12.291578 10.200223 12.305992 41 Cd 7.725018 11.754911 4.449052 8.115847 8.794128 42 Se 10.074639 12.301553 4.665181 10.237349 9.240896 43 Cd 10.577452 7.058306 7.060944 10.746845 2.764632 44 Se 7.724439 8.018639 8.019219 8.392298 4.655756 45 Se 12.315576 9.244284 9.235380 12.767281 4.659984 46 Cd 10.273718 8.823010 8.859582 10.893101 4.515506 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.402339 0.000000 33 Cd 7.026937 3.695800 0.000000 34 Cd 8.099552 7.024436 4.412663 0.000000 35 Cd 4.080605 7.574185 9.567681 9.558788 0.000000 36 Cd 9.557447 9.565787 7.586062 4.093519 9.217008 37 Se 2.777132 6.957823 9.096362 9.092986 4.344738 38 Se 9.110478 9.103867 6.974831 2.776176 10.223949 39 Cd 4.160097 8.532569 10.938425 10.940597 3.216213 40 Se 5.695501 9.682164 12.044174 12.027936 2.690290 41 Cd 10.946552 10.921721 8.517680 4.139888 11.274135 42 Se 12.036746 12.039162 9.682993 5.699546 11.628174 43 Cd 7.554756 4.082520 4.077708 7.560718 9.213817 44 Se 6.971487 2.779574 2.779284 6.976830 10.221366 45 Se 9.669513 5.700760 5.685401 9.664753 11.629641 46 Cd 8.525152 4.157156 4.179891 8.561385 11.246181 36 37 38 39 40 36 Cd 0.000000 37 Se 10.211295 0.000000 38 Se 4.350643 9.276051 0.000000 39 Cd 11.263974 2.646501 11.153890 0.000000 40 Se 11.613964 4.998513 12.393690 2.536285 0.000000 41 Cd 3.204075 11.156247 2.645605 12.659997 13.489171 42 Se 2.690348 12.397370 5.005286 13.491475 13.866951 43 Cd 9.215323 10.196975 10.205750 11.239388 11.629118 44 Se 10.229434 9.264957 9.279329 11.129200 12.405694 45 Se 11.622070 12.388172 12.387021 13.467579 13.891206 46 Cd 11.278160 11.112865 11.150841 12.595061 13.470105 41 42 43 44 45 41 Cd 0.000000 42 Se 2.536549 0.000000 43 Cd 11.213284 11.617390 0.000000 44 Se 11.115203 12.405728 4.341285 0.000000 45 Se 13.426671 13.864560 2.695470 4.998017 0.000000 46 Cd 12.604771 13.495743 3.218621 2.639229 2.542749 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.169319 -0.024248 2.665939 2 6 0 -1.571971 -0.907186 7.671640 3 34 0 0.304479 0.032572 -1.955841 4 6 0 -1.786301 -0.484140 6.211900 5 48 0 -2.151948 1.044335 -2.501991 6 6 0 -2.717866 0.721898 5.907787 7 48 0 2.442525 1.696385 -2.014026 8 6 0 -4.188266 0.494292 6.257119 9 48 0 0.704275 -2.629436 -2.243875 10 8 0 -4.909812 1.161231 6.990547 11 1 0 -2.378123 1.635921 6.399280 12 34 0 -2.655707 0.998912 1.957392 13 8 0 -0.597141 -1.489497 8.139128 14 34 0 2.015472 1.680091 2.463234 15 8 0 -2.736035 -0.700355 8.388545 16 34 0 0.245464 -2.746121 2.225178 17 8 0 -4.686216 -0.537061 5.461303 18 34 0 -2.609435 3.674310 -2.052189 19 1 0 -2.668857 -0.976098 9.331622 20 34 0 -4.318893 -0.567012 -2.285706 21 1 0 -5.654187 -0.652747 5.594724 22 48 0 -3.949619 -0.772088 0.408428 23 16 0 -0.073647 -0.141121 5.431696 24 48 0 -2.301260 3.307205 0.631380 25 34 0 4.870666 0.722650 -1.298367 26 1 0 -2.165499 -1.357989 5.664791 27 34 0 2.062388 4.339421 -1.564858 28 34 0 -1.414482 -4.306128 -2.021680 29 1 0 -2.682399 0.877675 4.821707 30 34 0 3.103429 -3.676702 -1.534467 31 48 0 1.326057 3.830331 1.013147 32 48 0 4.021381 0.359152 1.271467 33 48 0 2.654409 -3.069528 1.085790 34 48 0 -1.691053 -3.675787 0.615672 35 48 0 -0.400433 5.310965 -2.374816 36 48 0 -3.831906 -3.230538 -2.844877 37 34 0 -0.851099 5.279999 1.946375 38 34 0 -4.304947 -3.316380 1.479120 39 48 0 -0.916577 7.227668 0.155771 40 34 0 -0.808134 7.968022 -2.267628 41 48 0 -5.588301 -4.520758 -0.496153 42 34 0 -5.942187 -4.893794 -2.980039 43 48 0 5.241717 -1.955260 -1.862420 44 34 0 4.830997 -2.020037 2.458906 45 34 0 7.710737 -2.978376 -1.512096 46 48 0 6.810679 -2.694252 0.848994 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0091378 0.0089981 0.0065510 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5228.7753090808 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 19874 LenP2D= 48873. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1384.36566054 A.U. after 27 cycles Convg = 0.6133D-08 -V/T = 2.1931 = 0.0000 = 0.0000 = 0.5000 = 0.7527 S= 0.5013 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7527, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 19874 LenP2D= 48873. 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 0.001446345 -0.001114193 0.008617592 2 6 0.014106127 -0.010290515 0.000628334 3 34 0.000740757 -0.000587867 0.004117223 4 6 -0.005165357 0.002690517 0.007000936 5 48 -0.001403232 0.000383870 -0.001903704 6 6 -0.000921416 -0.000250828 -0.006574060 7 48 0.000029751 -0.000523104 -0.002289314 8 6 -0.004144083 -0.002943109 0.016100911 9 48 0.000010267 0.001000771 -0.002113326 10 8 0.003234528 0.005671811 -0.007679181 11 1 -0.001125563 -0.000023823 -0.002711397 12 34 -0.000894296 0.000593610 -0.002316635 13 8 -0.008455420 0.004088989 0.000887790 14 34 0.000209480 -0.000240184 -0.002781913 15 8 0.003664971 0.004691707 -0.000956289 16 34 0.000251090 0.001480241 -0.003383043 17 8 -0.001889248 -0.002135521 -0.002834503 18 34 -0.001340614 -0.000999309 -0.001457667 19 1 -0.001449014 -0.000861483 0.001605844 20 34 -0.001338124 0.001198835 -0.001399887 21 1 -0.000561391 -0.000958441 -0.000805551 22 48 0.000908579 -0.003308386 0.002953179 23 16 -0.001677135 0.000453657 -0.004405579 24 48 0.001252445 0.002672166 0.003868648 25 34 0.001448153 -0.000305402 -0.001679110 26 1 0.000666507 -0.000834683 -0.002829803 27 34 -0.000353939 -0.001366776 -0.001637896 28 34 -0.000493332 0.001805025 -0.001213253 29 1 0.002614737 0.000642086 -0.001023329 30 34 0.001631030 0.000446837 -0.001633036 31 48 0.002044301 0.001335453 0.003288364 32 48 -0.002165459 -0.001023226 0.003516567 33 48 -0.002797049 0.000675294 0.003749905 34 48 0.002278540 -0.002418173 0.002868315 35 48 -0.000828611 -0.002209327 0.002496115 36 48 -0.000747610 0.001832231 0.003086021 37 34 -0.001865345 -0.002241741 -0.002490251 38 34 -0.001689002 0.002649227 -0.001831178 39 48 -0.000202241 -0.000097926 -0.003220157 40 34 -0.000563757 -0.000789185 0.001038456 41 48 -0.000025744 0.000593124 -0.003318602 42 34 -0.000557787 0.000612008 0.001108745 43 48 0.002228838 -0.000386460 0.002396623 44 34 0.002991512 0.000363460 -0.002888065 45 34 0.001300946 0.000158327 0.000403532 46 48 -0.000404135 -0.000129585 -0.002356368 ------------------------------------------------------------------- Cartesian Forces: Max 0.016100911 RMS 0.003210364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009429521 RMS 0.001529635 Search for a local minimum. Step number 7 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.28D-03 DEPred=-1.26D-02 R= 7.38D-01 SS= 1.41D+00 RLast= 8.21D-01 DXNew= 3.8214D+00 2.4634D+00 Trust test= 7.38D-01 RLast= 8.21D-01 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00233 0.00242 0.00247 0.00523 Eigenvalues --- 0.00546 0.00654 0.00954 0.00961 0.00967 Eigenvalues --- 0.01131 0.01201 0.01218 0.01301 0.01370 Eigenvalues --- 0.01513 0.01655 0.01834 0.01836 0.02058 Eigenvalues --- 0.02089 0.02115 0.02907 0.03014 0.03018 Eigenvalues --- 0.03634 0.03840 0.03920 0.04007 0.04128 Eigenvalues --- 0.04149 0.04184 0.04593 0.04642 0.05017 Eigenvalues --- 0.05081 0.05213 0.05358 0.06039 0.06735 Eigenvalues --- 0.06744 0.07304 0.07461 0.07473 0.07632 Eigenvalues --- 0.07781 0.07873 0.08109 0.08137 0.08334 Eigenvalues --- 0.08497 0.08536 0.08558 0.08595 0.08630 Eigenvalues --- 0.08719 0.08768 0.08909 0.08918 0.08945 Eigenvalues --- 0.08968 0.09147 0.09213 0.09278 0.09334 Eigenvalues --- 0.09361 0.09436 0.09526 0.09582 0.09597 Eigenvalues --- 0.09610 0.09663 0.09675 0.09988 0.10143 Eigenvalues --- 0.10272 0.10330 0.10364 0.10424 0.10489 Eigenvalues --- 0.10606 0.10896 0.11177 0.11195 0.11294 Eigenvalues --- 0.11457 0.11630 0.11755 0.12207 0.12238 Eigenvalues --- 0.12371 0.12456 0.12533 0.12885 0.13019 Eigenvalues --- 0.13367 0.13484 0.14146 0.14692 0.14945 Eigenvalues --- 0.15002 0.15060 0.15342 0.15365 0.15526 Eigenvalues --- 0.15976 0.16076 0.17484 0.17543 0.19344 Eigenvalues --- 0.19367 0.19631 0.20218 0.22301 0.24148 Eigenvalues --- 0.24717 0.25236 0.26414 0.26901 0.27615 Eigenvalues --- 0.28664 0.28831 0.32158 0.37222 0.37259 Eigenvalues --- 0.37312 0.40903 0.41041 0.43862 0.55308 Eigenvalues --- 0.55511 0.62969 RFO step: Lambda=-1.18707223D-02 EMin= 2.17944528D-03 Quartic linear search produced a step of 0.16147. Iteration 1 RMS(Cart)= 0.07556427 RMS(Int)= 0.00586644 Iteration 2 RMS(Cart)= 0.01264974 RMS(Int)= 0.00067116 Iteration 3 RMS(Cart)= 0.00034006 RMS(Int)= 0.00063630 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00063630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.25433 -0.00122 -0.00690 -0.02742 -0.03438 5.21995 R2 5.25030 -0.00138 -0.00492 -0.02524 -0.03026 5.22004 R3 5.26922 -0.00198 -0.00538 -0.03357 -0.03895 5.23027 R4 5.23431 0.00371 0.01353 0.06722 0.08075 5.31506 R5 2.90044 -0.00519 0.00267 -0.00654 -0.00387 2.89657 R6 2.32054 0.00772 -0.00065 0.01092 0.01028 2.33081 R7 2.61287 0.00078 0.00089 0.00124 0.00213 2.61500 R8 5.12530 -0.00192 0.00320 -0.01186 -0.00804 5.11725 R9 5.12074 -0.00169 0.00310 -0.01009 -0.00638 5.11436 R10 5.11592 -0.00167 0.00280 -0.01091 -0.00750 5.10843 R11 2.93658 -0.00296 0.00277 0.00523 0.00800 2.94458 R12 3.61504 0.00008 -0.00161 -0.00641 -0.00802 3.60702 R13 2.07589 -0.00012 -0.00068 -0.00229 -0.00297 2.07292 R14 5.11568 -0.00168 0.00494 -0.00127 0.00371 5.11939 R15 5.11933 -0.00167 0.00524 0.00017 0.00544 5.12477 R16 2.88820 -0.00463 0.00184 -0.01346 -0.01163 2.87657 R17 2.06355 0.00084 -0.00059 0.00089 0.00030 2.06385 R18 2.07448 -0.00041 -0.00047 -0.00249 -0.00296 2.07152 R19 5.12537 -0.00187 0.00517 -0.00245 0.00275 5.12813 R20 5.11690 -0.00162 0.00472 -0.00236 0.00242 5.11932 R21 2.31702 0.00943 0.00252 0.03390 0.03642 2.35344 R22 2.63545 0.00092 -0.00010 0.00026 0.00016 2.63561 R23 5.12314 -0.00178 0.00533 -0.00101 0.00441 5.12755 R24 5.12529 -0.00189 0.00551 -0.00109 0.00448 5.12977 R25 5.07417 0.00011 0.00039 0.00255 0.00285 5.07702 R26 5.07495 0.00020 0.00087 0.00478 0.00562 5.08057 R27 5.07122 -0.00013 0.00096 0.00102 0.00197 5.07319 R28 5.06674 -0.00003 0.00056 0.00184 0.00237 5.06911 R29 1.86111 -0.00089 -0.00028 -0.00269 -0.00296 1.85814 R30 5.07271 0.00031 0.00096 0.00461 0.00553 5.07824 R31 5.07239 0.00023 0.00091 0.00371 0.00460 5.07699 R32 1.85939 0.00028 -0.00042 -0.00115 -0.00157 1.85782 R33 5.15146 -0.00217 0.00226 -0.01401 -0.01158 5.13989 R34 5.23096 -0.00129 0.00583 0.00341 0.00879 5.23975 R35 5.15337 -0.00227 0.00219 -0.01458 -0.01227 5.14110 R36 5.22474 -0.00128 0.00529 0.00161 0.00647 5.23121 R37 5.25944 -0.00149 0.00727 0.00426 0.01166 5.27110 R38 5.25197 -0.00167 0.00715 0.00322 0.01062 5.26259 R39 5.16053 -0.00217 0.00211 -0.01363 -0.01140 5.14913 R40 5.21887 -0.00110 0.00515 0.00248 0.00722 5.22609 R41 5.15707 -0.00197 0.00195 -0.01429 -0.01219 5.14488 R42 5.23199 -0.00135 0.00581 0.00236 0.00773 5.23971 R43 5.15083 -0.00201 0.00148 -0.01602 -0.01438 5.13645 R44 5.23645 -0.00123 0.00618 0.00423 0.00998 5.24642 R45 5.15311 -0.00205 0.00209 -0.01385 -0.01162 5.14149 R46 5.22440 -0.00111 0.00555 0.00339 0.00852 5.23292 R47 5.24802 -0.00135 0.00709 0.00632 0.01360 5.26162 R48 5.25263 -0.00138 0.00727 0.00574 0.01314 5.26577 R49 5.25209 -0.00177 0.00692 0.00228 0.00943 5.26152 R50 5.24621 -0.00133 0.00666 0.00544 0.01229 5.25851 R51 6.07776 0.00228 0.02420 0.09657 0.12063 6.19839 R52 5.08391 -0.00142 0.00318 -0.00427 -0.00101 5.08290 R53 6.05482 0.00248 0.02552 0.10171 0.12709 6.18192 R54 5.08402 -0.00140 0.00344 -0.00289 0.00064 5.08466 R55 5.00116 -0.00013 -0.00123 -0.00760 -0.00900 4.99217 R56 4.99947 -0.00017 -0.00183 -0.00976 -0.01175 4.98771 R57 4.79288 0.00168 -0.00180 0.01065 0.00873 4.80161 R58 4.79338 0.00157 -0.00139 0.01119 0.00968 4.80306 R59 5.09370 -0.00157 0.00376 -0.00376 0.00009 5.09379 R60 6.08231 0.00216 0.02422 0.09598 0.12006 6.20237 R61 4.98742 0.00022 -0.00160 -0.00512 -0.00689 4.98053 R62 4.80510 0.00115 -0.00158 0.00611 0.00438 4.80948 A1 2.04752 0.00010 0.00317 0.01156 0.01315 2.06066 A2 2.03974 0.00045 0.00328 0.01354 0.01525 2.05500 A3 1.87640 0.00070 -0.00627 -0.01311 -0.01925 1.85715 A4 2.06043 0.00024 0.00282 0.01223 0.01342 2.07385 A5 1.64243 -0.00011 -0.00282 -0.01184 -0.01424 1.62819 A6 1.68254 -0.00206 -0.00653 -0.04373 -0.05013 1.63241 A7 2.21884 -0.00343 0.00063 -0.01346 -0.01655 2.20229 A8 1.91169 0.00081 0.00123 0.03105 0.02855 1.94024 A9 2.14348 0.00311 -0.00333 0.00422 -0.00283 2.14064 A10 2.07286 0.00005 0.00193 0.00966 0.00947 2.08232 A11 2.07047 0.00028 0.00216 0.01121 0.01131 2.08178 A12 2.07709 0.00017 0.00222 0.01072 0.01081 2.08791 A13 2.07573 -0.00880 0.00426 -0.02842 -0.02427 2.05146 A14 1.88840 0.00143 -0.00121 0.00167 0.00068 1.88908 A15 1.87824 0.00093 0.00300 -0.01096 -0.00817 1.87006 A16 1.89411 0.00547 -0.00200 0.02406 0.02204 1.91615 A17 1.88912 0.00225 -0.00198 0.00154 -0.00095 1.88817 A18 1.82198 -0.00041 -0.00284 0.01771 0.01476 1.83675 A19 2.07375 0.00050 0.00124 0.00809 0.00958 2.08333 A20 2.07888 0.00030 0.00101 0.00665 0.00796 2.08683 A21 2.01464 -0.00071 -0.00272 -0.00860 -0.01193 2.00271 A22 2.00031 -0.00477 0.00264 -0.00562 -0.00297 1.99734 A23 1.95522 0.00094 0.00059 0.00458 0.00510 1.96032 A24 1.85916 0.00274 -0.00103 0.01012 0.00904 1.86819 A25 1.89769 0.00113 -0.00136 -0.00940 -0.01077 1.88691 A26 1.85287 0.00026 -0.00159 -0.01247 -0.01404 1.83883 A27 1.89280 -0.00012 0.00058 0.01365 0.01408 1.90688 A28 2.07175 0.00038 0.00123 0.00785 0.00933 2.08108 A29 2.07716 0.00041 0.00142 0.00820 0.00990 2.08706 A30 2.01789 -0.00067 -0.00297 -0.00893 -0.01249 2.00540 A31 2.24194 -0.00526 0.00139 -0.00990 -0.01314 2.22879 A32 1.89992 0.00389 -0.00222 0.01601 0.00912 1.90903 A33 2.13350 0.00191 -0.00042 0.01642 0.01131 2.14482 A34 2.07602 0.00033 0.00105 0.00685 0.00819 2.08421 A35 2.07429 0.00046 0.00116 0.00799 0.00936 2.08365 A36 2.01648 -0.00068 -0.00269 -0.00789 -0.01116 2.00532 A37 1.91263 -0.00032 -0.00161 -0.01096 -0.01237 1.90025 A38 1.90085 -0.00007 -0.00122 -0.00824 -0.00942 1.89143 A39 1.92375 -0.00003 -0.00034 -0.00225 -0.00292 1.92083 A40 1.90596 -0.00018 -0.00178 -0.01000 -0.01172 1.89425 A41 1.89496 -0.00020 -0.00146 -0.00982 -0.01113 1.88383 A42 1.92492 -0.00014 -0.00041 -0.00289 -0.00366 1.92126 A43 1.97925 -0.00349 0.00203 -0.01735 -0.01532 1.96393 A44 1.89462 -0.00016 -0.00109 -0.00744 -0.00836 1.88626 A45 1.90239 -0.00031 -0.00148 -0.00814 -0.00938 1.89302 A46 1.92964 -0.00009 0.00015 0.00036 0.00023 1.92987 A47 1.93995 0.00069 -0.00190 -0.00592 -0.00782 1.93213 A48 1.58443 0.00043 0.00210 0.00774 0.00983 1.59426 A49 2.00444 -0.00094 -0.00239 -0.00946 -0.01182 1.99263 A50 1.67513 -0.00057 -0.00161 -0.00495 -0.00648 1.66864 A51 1.58609 0.00039 0.00220 0.00826 0.01045 1.59653 A52 1.99981 -0.00087 -0.00238 -0.00957 -0.01190 1.98791 A53 1.67449 -0.00050 -0.00146 -0.00386 -0.00524 1.66925 A54 2.19636 -0.00040 0.00005 -0.00146 -0.00132 2.19505 A55 2.02923 -0.00176 -0.00636 -0.02975 -0.03638 1.99285 A56 2.01697 0.00219 0.00641 0.03210 0.03867 2.05564 A57 1.96479 0.00229 -0.01210 -0.02799 -0.04009 1.92470 A58 2.19801 -0.00048 0.00021 -0.00079 -0.00051 2.19750 A59 2.03238 -0.00186 -0.00678 -0.03258 -0.03960 1.99278 A60 2.01438 0.00234 0.00657 0.03372 0.04047 2.05484 A61 1.58847 0.00032 0.00234 0.00797 0.01030 1.59877 A62 1.99820 -0.00088 -0.00281 -0.01046 -0.01325 1.98495 A63 1.67590 -0.00042 -0.00099 -0.00173 -0.00265 1.67326 A64 1.58329 0.00039 0.00240 0.00837 0.01075 1.59404 A65 2.00300 -0.00091 -0.00262 -0.00995 -0.01252 1.99048 A66 1.67278 -0.00036 -0.00104 -0.00185 -0.00282 1.66996 A67 1.58637 0.00043 0.00242 0.00847 0.01089 1.59726 A68 2.00137 -0.00094 -0.00248 -0.00944 -0.01187 1.98950 A69 1.68018 -0.00041 -0.00133 -0.00365 -0.00493 1.67524 A70 1.59050 0.00044 0.00238 0.00846 0.01082 1.60132 A71 1.99623 -0.00098 -0.00278 -0.01079 -0.01353 1.98270 A72 1.67368 -0.00049 -0.00159 -0.00476 -0.00628 1.66740 A73 2.20262 -0.00039 -0.00002 -0.00114 -0.00106 2.20156 A74 2.02426 -0.00167 -0.00632 -0.02981 -0.03639 1.98787 A75 2.01705 0.00205 0.00618 0.03072 0.03704 2.05409 A76 2.19614 -0.00025 0.00008 -0.00063 -0.00044 2.19570 A77 2.03725 -0.00183 -0.00614 -0.02967 -0.03607 2.00118 A78 2.01016 0.00210 0.00590 0.03002 0.03605 2.04621 A79 2.19253 -0.00044 -0.00037 -0.00408 -0.00441 2.18812 A80 2.03487 -0.00177 -0.00627 -0.02950 -0.03598 1.99889 A81 2.01513 0.00221 0.00651 0.03339 0.04008 2.05521 A82 2.19824 -0.00041 -0.00024 -0.00312 -0.00334 2.19490 A83 2.03526 -0.00167 -0.00646 -0.03010 -0.03679 1.99848 A84 2.01132 0.00206 0.00652 0.03251 0.03922 2.05055 A85 2.05816 0.00100 0.00270 0.00914 0.01121 2.06937 A86 1.70377 -0.00068 -0.00281 -0.01459 -0.01724 1.68653 A87 2.04696 -0.00060 -0.00217 -0.00892 -0.01129 2.03567 A88 1.69280 -0.00072 -0.00237 -0.01226 -0.01448 1.67832 A89 2.05977 -0.00080 -0.00406 -0.01615 -0.02030 2.03947 A90 2.05728 0.00103 0.00266 0.00920 0.01122 2.06849 A91 1.71441 -0.00071 -0.00295 -0.01554 -0.01832 1.69609 A92 2.05735 -0.00063 -0.00228 -0.00936 -0.01183 2.04552 A93 1.67514 -0.00067 -0.00222 -0.01108 -0.01315 1.66199 A94 2.04795 -0.00081 -0.00398 -0.01603 -0.02011 2.02784 A95 1.45003 0.00008 -0.00006 0.00010 -0.00098 1.44904 A96 1.76130 -0.00203 -0.00528 -0.02686 -0.03214 1.72916 A97 1.74792 -0.00187 -0.00455 -0.02287 -0.02740 1.72052 A98 1.44899 0.00011 -0.00019 -0.00056 -0.00175 1.44724 A99 1.76284 -0.00190 -0.00510 -0.02546 -0.03056 1.73228 A100 1.73714 -0.00181 -0.00436 -0.02230 -0.02665 1.71050 A101 1.66072 0.00094 0.00312 0.01363 0.01660 1.67732 A102 2.60655 0.00023 0.00067 -0.00090 -0.00050 2.60605 A103 1.66903 0.00083 0.00290 0.01251 0.01524 1.68428 A104 2.61744 0.00011 0.00037 -0.00225 -0.00218 2.61526 A105 2.06647 0.00101 0.00312 0.01020 0.01268 2.07915 A106 2.05395 -0.00080 -0.00417 -0.01646 -0.02073 2.03322 A107 1.68713 -0.00069 -0.00246 -0.01243 -0.01473 1.67240 A108 2.04508 -0.00065 -0.00247 -0.01014 -0.01281 2.03227 A109 1.70533 -0.00071 -0.00292 -0.01509 -0.01784 1.68749 A110 1.45458 0.00013 0.00005 0.00027 -0.00067 1.45391 A111 1.74828 -0.00187 -0.00447 -0.02240 -0.02683 1.72145 A112 1.76155 -0.00193 -0.00528 -0.02698 -0.03226 1.72930 A113 1.66048 0.00086 0.00306 0.01323 0.01613 1.67662 A114 2.60699 0.00017 0.00074 -0.00079 -0.00034 2.60665 D1 2.34897 0.00064 0.00744 0.03157 0.03947 2.38844 D2 0.24331 0.00091 0.00963 0.04607 0.05600 0.29931 D3 -0.24744 -0.00088 -0.00864 -0.04063 -0.04961 -0.29705 D4 -2.35310 -0.00060 -0.00645 -0.02613 -0.03307 -2.38618 D5 -2.11342 0.00098 0.00168 0.01442 0.01617 -2.09725 D6 2.06410 0.00125 0.00387 0.02892 0.03271 2.09681 D7 -0.24888 -0.00086 -0.00941 -0.04498 -0.05466 -0.30354 D8 -2.34838 -0.00046 -0.00693 -0.02966 -0.03702 -2.38540 D9 2.34097 0.00074 0.00704 0.02850 0.03597 2.37694 D10 0.24147 0.00114 0.00951 0.04382 0.05361 0.29508 D11 -2.20574 -0.00164 -0.00145 -0.02612 -0.02751 -2.23326 D12 1.97794 -0.00124 0.00102 -0.01080 -0.00987 1.96807 D13 2.35096 0.00042 0.00697 0.03018 0.03768 2.38864 D14 0.24805 0.00082 0.00835 0.03900 0.04773 0.29578 D15 -0.24133 -0.00106 -0.00936 -0.04235 -0.05200 -0.29333 D16 -2.34423 -0.00067 -0.00798 -0.03353 -0.04195 -2.38619 D17 -1.95401 0.00016 -0.00314 -0.00682 -0.00982 -1.96383 D18 2.22627 0.00055 -0.00176 0.00200 0.00023 2.22650 D19 0.55985 0.00035 -0.00092 0.03422 0.03388 0.59373 D20 2.66007 0.00059 -0.00050 0.03840 0.03756 2.69763 D21 -1.54879 0.00052 0.00077 0.04256 0.04309 -1.50569 D22 -2.68542 0.00044 -0.00715 0.07394 0.06664 -2.61878 D23 -0.51561 0.00245 -0.00767 0.08661 0.07876 -0.43685 D24 1.44378 0.00311 -0.01005 0.10257 0.09216 1.53594 D25 0.59940 -0.00373 0.01350 -0.09604 -0.08222 0.51718 D26 2.76921 -0.00172 0.01298 -0.08337 -0.07011 2.69911 D27 -1.55458 -0.00106 0.01060 -0.06741 -0.05671 -1.61129 D28 3.11523 0.00077 0.01066 0.07618 0.08757 -3.08039 D29 0.10946 -0.00256 0.03020 -0.08314 -0.05366 0.05580 D30 -0.45004 0.00070 0.00758 0.05292 0.06077 -0.38927 D31 -3.07061 0.00071 0.00936 0.04271 0.05238 -3.01823 D32 3.06808 -0.00074 -0.00866 -0.04019 -0.04923 3.01885 D33 0.44751 -0.00073 -0.00688 -0.05040 -0.05762 0.38989 D34 3.06758 -0.00061 -0.00885 -0.03978 -0.04890 3.01868 D35 0.44701 -0.00065 -0.00732 -0.05188 -0.05949 0.38751 D36 -0.45198 0.00086 0.00744 0.05380 0.06160 -0.39038 D37 -3.07256 0.00082 0.00897 0.04170 0.05101 -3.02155 D38 -0.44731 0.00067 0.00688 0.05114 0.05838 -0.38893 D39 -3.06744 0.00064 0.00866 0.03910 0.04814 -3.01930 D40 3.07173 -0.00075 -0.00932 -0.04198 -0.05168 3.02005 D41 0.45161 -0.00079 -0.00755 -0.05402 -0.06193 0.38968 D42 -1.14932 0.00181 -0.00702 0.02504 0.01793 -1.13139 D43 1.02346 0.00030 -0.00628 0.01152 0.00512 1.02858 D44 3.09046 0.00238 -0.00588 0.03691 0.03099 3.12146 D45 2.96684 0.00180 -0.00691 0.02336 0.01654 2.98338 D46 -1.14356 0.00028 -0.00617 0.00984 0.00372 -1.13984 D47 0.92344 0.00236 -0.00577 0.03524 0.02960 0.95304 D48 0.99930 -0.00158 -0.00150 -0.01004 -0.01156 0.98774 D49 -3.11110 -0.00309 -0.00077 -0.02356 -0.02437 -3.13548 D50 -1.04410 -0.00101 -0.00037 0.00184 0.00150 -1.04260 D51 2.87504 0.00150 -0.00205 -0.07661 -0.07870 2.79635 D52 -1.13345 -0.00477 0.00109 -0.09442 -0.09341 -1.22686 D53 0.87825 0.00003 -0.00357 -0.07332 -0.07677 0.80148 D54 -1.15055 0.00002 -0.00295 -0.02266 -0.02523 -1.17578 D55 0.54163 -0.00047 -0.00389 -0.02516 -0.02870 0.51293 D56 1.48862 0.00029 -0.00364 -0.00860 -0.01180 1.47682 D57 -3.10238 -0.00021 -0.00458 -0.01111 -0.01528 -3.11766 D58 1.14972 0.00007 0.00269 0.02171 0.02400 1.17371 D59 -0.54221 0.00050 0.00342 0.02282 0.02589 -0.51632 D60 -1.48790 -0.00026 0.00332 0.00719 0.01007 -1.47783 D61 3.10337 0.00017 0.00405 0.00830 0.01196 3.11533 D62 2.16551 -0.00158 0.04432 0.05026 0.09499 2.26050 D63 -1.10968 0.00328 0.02056 0.24321 0.26337 -0.84630 D64 -0.03740 -0.00016 0.04265 0.05607 0.09913 0.06172 D65 2.97059 0.00471 0.01889 0.24902 0.26751 -3.04508 D66 -2.07068 -0.00071 0.04350 0.05132 0.09522 -1.97547 D67 0.93731 0.00415 0.01974 0.24427 0.26360 1.20091 D68 -1.15304 -0.00015 -0.00345 -0.02538 -0.02844 -1.18148 D69 0.54143 -0.00053 -0.00363 -0.02439 -0.02772 0.51371 D70 1.48475 0.00019 -0.00370 -0.00889 -0.01215 1.47261 D71 -3.10397 -0.00019 -0.00388 -0.00790 -0.01142 -3.11539 D72 1.15429 0.00007 0.00329 0.02438 0.02727 1.18156 D73 -0.53467 0.00035 0.00346 0.02319 0.02634 -0.50833 D74 -1.48186 -0.00026 0.00361 0.00796 0.01112 -1.47074 D75 3.11237 0.00001 0.00378 0.00678 0.01019 3.12256 D76 -3.04345 -0.00303 0.03271 -0.09663 -0.06506 -3.10851 D77 -0.02550 0.00080 0.01070 0.07952 0.09136 0.06586 D78 -1.15569 -0.00010 -0.00302 -0.02384 -0.02644 -1.18212 D79 0.54275 -0.00042 -0.00351 -0.02464 -0.02781 0.51494 D80 1.48118 0.00025 -0.00367 -0.00775 -0.01097 1.47020 D81 -3.10357 -0.00007 -0.00417 -0.00854 -0.01235 -3.11592 D82 1.15341 0.00002 0.00295 0.02265 0.02522 1.17863 D83 -0.53938 0.00043 0.00378 0.02482 0.02830 -0.51109 D84 -1.48398 -0.00030 0.00363 0.00692 0.01011 -1.47386 D85 3.10641 0.00012 0.00446 0.00909 0.01319 3.11960 D86 -1.84150 0.00017 0.00389 0.01760 0.02119 -1.82031 D87 0.98284 0.00068 0.00530 0.02616 0.03102 1.01387 D88 0.25019 -0.00014 0.00113 -0.00085 0.00027 0.25046 D89 3.07454 0.00037 0.00255 0.00771 0.01010 3.08464 D90 1.85028 -0.00030 -0.00442 -0.02044 -0.02449 1.82579 D91 -0.98214 -0.00070 -0.00548 -0.02710 -0.03211 -1.01425 D92 -0.24852 0.00015 -0.00145 -0.00044 -0.00187 -0.25039 D93 -3.08095 -0.00024 -0.00250 -0.00710 -0.00949 -3.09043 D94 -1.83807 0.00033 0.00483 0.02144 0.02588 -1.81219 D95 0.99129 0.00064 0.00518 0.02536 0.03008 1.02138 D96 0.24295 -0.00011 0.00166 0.00146 0.00308 0.24602 D97 3.07231 0.00020 0.00200 0.00538 0.00728 3.07959 D98 1.84542 -0.00037 -0.00509 -0.02230 -0.02707 1.81835 D99 -0.98165 -0.00076 -0.00541 -0.02597 -0.03099 -1.01264 D100 -0.24227 0.00006 -0.00174 -0.00231 -0.00402 -0.24629 D101 -3.06934 -0.00034 -0.00206 -0.00598 -0.00793 -3.07728 D102 -1.84464 0.00034 0.00435 0.01787 0.02188 -1.82277 D103 0.97942 0.00069 0.00492 0.02265 0.02727 1.00668 D104 0.24129 -0.00019 0.00193 0.00351 0.00546 0.24675 D105 3.06535 0.00016 0.00250 0.00828 0.01085 3.07620 D106 1.83876 -0.00029 -0.00422 -0.01856 -0.02246 1.81630 D107 -0.99340 -0.00055 -0.00453 -0.02090 -0.02515 -1.01856 D108 -0.24248 0.00016 -0.00204 -0.00458 -0.00662 -0.24910 D109 -3.07464 -0.00010 -0.00234 -0.00692 -0.00932 -3.08396 D110 -0.42161 -0.00044 -0.00024 -0.00289 -0.00336 -0.42498 D111 2.41360 -0.00069 -0.00126 -0.00650 -0.00809 2.40551 D112 -2.43021 0.00048 0.00201 0.00601 0.00779 -2.42241 D113 0.40500 0.00024 0.00099 0.00240 0.00307 0.40807 D114 -0.64771 -0.00039 -0.00202 -0.01060 -0.01275 -0.66046 D115 -2.42993 0.00058 0.00159 0.00965 0.01128 -2.41866 D116 3.00642 0.00064 0.00656 0.02602 0.03249 3.03891 D117 0.98672 -0.00031 -0.00079 -0.00561 -0.00644 0.98029 D118 -0.79550 0.00066 0.00283 0.01464 0.01759 -0.77791 D119 -1.64233 0.00072 0.00779 0.03101 0.03880 -1.60353 D120 0.41828 0.00043 0.00065 0.00455 0.00543 0.42371 D121 -2.40802 0.00055 0.00128 0.00584 0.00743 -2.40058 D122 2.42237 -0.00044 -0.00157 -0.00434 -0.00566 2.41671 D123 -0.40393 -0.00032 -0.00093 -0.00305 -0.00366 -0.40758 D124 0.65460 0.00046 0.00214 0.01171 0.01395 0.66855 D125 2.42219 -0.00046 -0.00138 -0.00764 -0.00908 2.41311 D126 -3.00765 -0.00059 -0.00654 -0.02524 -0.03169 -3.03934 D127 -0.98075 0.00037 0.00070 0.00563 0.00639 -0.97436 D128 0.78684 -0.00055 -0.00281 -0.01372 -0.01664 0.77020 D129 1.64019 -0.00068 -0.00798 -0.03131 -0.03926 1.60093 D130 -1.41839 -0.00162 -0.00518 -0.02830 -0.03329 -1.45168 D131 -3.13585 0.00003 -0.00113 -0.00780 -0.00886 3.13847 D132 1.43908 -0.00155 -0.00478 -0.02547 -0.03036 1.40871 D133 -0.27838 0.00009 -0.00073 -0.00497 -0.00594 -0.28432 D134 1.42898 0.00156 0.00472 0.02628 0.03080 1.45979 D135 -3.12539 -0.00015 0.00050 0.00539 0.00583 -3.11957 D136 -1.43636 0.00162 0.00459 0.02508 0.02980 -1.40656 D137 0.29245 -0.00009 0.00037 0.00418 0.00482 0.29727 D138 -0.42143 -0.00036 -0.00022 -0.00200 -0.00244 -0.42386 D139 2.40990 -0.00058 -0.00178 -0.00770 -0.00990 2.40000 D140 -2.42429 0.00052 0.00238 0.00767 0.00983 -2.41446 D141 0.40704 0.00029 0.00082 0.00197 0.00237 0.40941 D142 -0.65523 -0.00048 -0.00253 -0.01299 -0.01565 -0.67088 D143 3.00202 0.00060 0.00566 0.02321 0.02862 3.03064 D144 -2.44447 0.00050 0.00147 0.00930 0.01083 -2.43363 D145 0.98320 -0.00044 -0.00079 -0.00639 -0.00729 0.97590 D146 -1.64274 0.00064 0.00741 0.02981 0.03697 -1.60577 D147 -0.80604 0.00054 0.00322 0.01590 0.01919 -0.78685 D148 0.42256 0.00039 0.00040 0.00321 0.00384 0.42639 D149 -2.40793 0.00065 0.00198 0.00870 0.01113 -2.39680 D150 2.42942 -0.00051 -0.00201 -0.00593 -0.00768 2.42173 D151 -0.40107 -0.00024 -0.00043 -0.00044 -0.00039 -0.40146 D152 0.64338 0.00047 0.00218 0.01153 0.01380 0.65718 D153 2.43206 -0.00048 -0.00172 -0.01013 -0.01189 2.42017 D154 -3.01455 -0.00050 -0.00593 -0.02315 -0.02884 -3.04338 D155 -0.98849 0.00033 0.00035 0.00442 0.00485 -0.98364 D156 0.80019 -0.00063 -0.00355 -0.01724 -0.02084 0.77935 D157 1.63677 -0.00065 -0.00776 -0.03026 -0.03779 1.59898 D158 -0.42315 -0.00040 -0.00001 -0.00048 -0.00071 -0.42386 D159 2.41271 -0.00072 -0.00167 -0.00777 -0.00987 2.40284 D160 -2.42922 0.00052 0.00226 0.00820 0.01023 -2.41900 D161 0.40664 0.00020 0.00059 0.00092 0.00107 0.40770 D162 -0.65569 -0.00048 -0.00208 -0.01091 -0.01310 -0.66879 D163 -2.44644 0.00049 0.00193 0.01120 0.01314 -2.43330 D164 3.00374 0.00051 0.00610 0.02389 0.02975 3.03349 D165 0.98284 -0.00033 -0.00037 -0.00456 -0.00499 0.97785 D166 -0.80790 0.00063 0.00364 0.01756 0.02125 -0.78665 D167 -1.64091 0.00066 0.00781 0.03024 0.03785 -1.60305 D168 0.42385 0.00047 0.00013 0.00203 0.00236 0.42621 D169 -2.40336 0.00075 0.00157 0.00728 0.00918 -2.39418 D170 2.42482 -0.00050 -0.00248 -0.00814 -0.01042 2.41439 D171 -0.40240 -0.00022 -0.00103 -0.00289 -0.00360 -0.40600 D172 0.65351 0.00050 0.00248 0.01270 0.01532 0.66884 D173 -3.00113 -0.00062 -0.00615 -0.02522 -0.03125 -3.03238 D174 2.43215 -0.00046 -0.00123 -0.00796 -0.00926 2.42288 D175 -0.98586 0.00038 0.00097 0.00700 0.00803 -0.97783 D176 1.64268 -0.00075 -0.00766 -0.03092 -0.03854 1.60414 D177 0.79277 -0.00059 -0.00274 -0.01367 -0.01655 0.77622 D178 -1.42883 -0.00171 -0.00488 -0.02759 -0.03235 -1.46118 D179 3.11065 0.00018 0.00013 -0.00231 -0.00214 3.10850 D180 1.43439 -0.00179 -0.00538 -0.02856 -0.03414 1.40025 D181 -0.30932 0.00010 -0.00037 -0.00328 -0.00393 -0.31325 D182 1.42588 0.00165 0.00471 0.02656 0.03117 1.45704 D183 -3.11264 -0.00014 -0.00031 0.00104 0.00070 -3.11194 D184 -1.43490 0.00163 0.00518 0.02751 0.03288 -1.40202 D185 0.30977 -0.00015 0.00016 0.00199 0.00242 0.31219 D186 -1.42244 -0.00158 -0.00418 -0.02342 -0.02747 -1.44991 D187 3.13078 0.00014 -0.00004 -0.00293 -0.00297 3.12781 D188 1.43422 -0.00166 -0.00461 -0.02468 -0.02943 1.40479 D189 -0.29574 0.00006 -0.00047 -0.00419 -0.00494 -0.30068 D190 1.43104 0.00160 0.00450 0.02399 0.02835 1.45939 D191 -3.10602 -0.00015 -0.00034 0.00008 -0.00031 -3.10633 D192 -1.43453 0.00173 0.00511 0.02690 0.03217 -1.40236 D193 0.31159 -0.00002 0.00026 0.00299 0.00351 0.31510 D194 1.03244 0.00040 0.00137 0.00455 0.00589 1.03833 D195 -1.05321 -0.00033 -0.00022 0.00101 0.00091 -1.05230 D196 -1.01681 -0.00041 -0.00144 -0.00485 -0.00627 -1.02308 D197 1.06620 0.00036 0.00015 -0.00100 -0.00100 1.06520 D198 -0.73024 0.00029 0.00066 0.00255 0.00323 -0.72701 D199 -0.69206 0.00004 -0.00246 -0.01141 -0.01387 -0.70593 D200 0.75031 -0.00029 -0.00122 -0.00577 -0.00698 0.74333 D201 0.78849 -0.00054 -0.00434 -0.01973 -0.02408 0.76441 D202 0.71314 -0.00025 -0.00040 -0.00151 -0.00197 0.71117 D203 0.65467 0.00003 0.00287 0.01399 0.01682 0.67149 D204 -0.76465 0.00026 0.00149 0.00691 0.00840 -0.75626 D205 -0.82312 0.00054 0.00475 0.02240 0.02719 -0.79593 D206 1.06017 0.00035 0.00047 -0.00068 -0.00032 1.05985 D207 -1.03313 -0.00038 -0.00152 -0.00521 -0.00670 -1.03983 D208 -0.75462 0.00030 0.00124 0.00611 0.00731 -0.74731 D209 -0.79871 0.00050 0.00406 0.01952 0.02358 -0.77514 D210 0.73073 -0.00022 -0.00052 -0.00202 -0.00258 0.72816 D211 0.68664 -0.00001 0.00230 0.01139 0.01369 0.70033 Item Value Threshold Converged? Maximum Force 0.009430 0.000450 NO RMS Force 0.001530 0.000300 NO Maximum Displacement 0.436022 0.001800 NO RMS Displacement 0.082057 0.001200 NO Predicted change in Energy=-8.622545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.109959 0.385950 -4.052635 2 6 0 -5.235502 -0.373281 -9.251403 3 34 0 -4.601470 -0.198462 0.558770 4 6 0 -4.573796 -0.159515 -7.885417 5 48 0 -1.895072 -0.239361 0.477287 6 6 0 -3.205192 0.584848 -7.856429 7 48 0 -5.872995 2.103503 1.198140 8 6 0 -2.070566 -0.155962 -8.549949 9 48 0 -5.957657 -2.536090 0.621076 10 8 0 -1.284526 0.286761 -9.408511 11 1 0 -3.268931 1.586966 -8.285934 12 34 0 -2.349628 0.316760 -3.975432 13 8 0 -6.447304 -0.442489 -9.470620 14 34 0 -6.374741 2.707884 -3.253006 15 8 0 -4.288167 -0.477689 -10.254676 16 34 0 -6.465714 -2.016691 -3.829832 17 8 0 -2.045762 -1.479638 -8.111234 18 34 0 -0.541351 2.080780 0.126002 19 1 0 -4.692317 -0.560211 -11.147260 20 34 0 -0.617109 -2.449143 -0.438219 21 1 0 -1.300202 -1.969002 -8.524980 22 48 0 -1.567485 -2.042127 -2.954672 23 16 0 -5.820696 0.736254 -6.751321 24 48 0 -1.495094 2.327931 -2.409192 25 34 0 -8.576786 2.223346 1.000031 26 1 0 -4.434389 -1.149982 -7.435054 27 34 0 -4.599001 4.471282 0.867399 28 34 0 -4.762592 -4.794855 -0.291202 29 1 0 -2.902887 0.660520 -6.805459 30 34 0 -8.664197 -2.511661 0.414023 31 48 0 -4.634129 4.184438 -1.839773 32 48 0 -8.463204 2.023354 -1.715048 33 48 0 -8.542475 -1.650801 -2.164086 34 48 0 -4.776813 -3.858240 -2.842784 35 48 0 -1.842505 4.316628 1.124079 36 48 0 -2.001378 -4.806499 -0.002539 37 34 0 -2.323346 4.853016 -3.241832 38 34 0 -2.487136 -4.261676 -4.371816 39 48 0 -1.143000 6.312598 -1.383015 40 34 0 -0.483249 6.636456 1.049275 41 48 0 -1.403373 -6.175588 -2.912793 42 34 0 -0.750748 -7.102573 -0.637959 43 48 0 -9.831542 -0.206742 1.410415 44 34 0 -10.315764 0.347058 -2.949060 45 34 0 -12.525215 -0.168844 1.502581 46 48 0 -12.054033 0.158788 -0.976937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.255414 0.000000 3 Se 4.676019 9.832194 0.000000 4 C 3.908353 1.532798 8.444322 0.000000 5 Cd 5.589876 10.287070 2.707934 8.781615 0.000000 6 C 4.258703 2.643128 8.566139 1.558202 8.476235 7 Cd 5.576993 10.757964 2.706402 9.450935 4.672527 8 C 5.455036 3.249014 9.453891 2.589938 9.029327 9 Cd 5.576780 10.132377 2.703263 8.940000 4.669072 10 O 6.582491 4.008809 10.515905 3.652160 9.918598 11 H 4.769974 2.939745 9.120976 2.216593 9.056324 12 Se 2.762277 6.053122 5.088736 4.523465 4.510278 13 O 5.641752 1.233414 10.200751 2.470420 10.941889 14 Se 2.762328 6.839021 5.110868 5.737997 6.532134 15 O 6.315578 1.383800 10.821586 2.407531 10.998124 16 Se 2.767742 5.797210 5.103057 4.845227 6.526941 17 O 5.416821 3.563489 9.129186 2.860888 8.678922 18 Se 6.419162 10.770013 4.676196 9.244586 2.709062 19 H 7.169614 1.980977 11.711971 3.288499 11.960670 20 Se 6.425531 10.164200 4.683447 8.738336 2.711913 21 H 6.329449 4.308202 9.825869 3.794694 9.186204 22 Cd 4.432856 7.475843 4.994842 6.074075 3.890453 23 S 2.812609 2.797129 7.469781 1.908752 8.283425 24 Cd 4.420345 8.252457 4.984078 6.756836 3.883649 25 Se 6.397214 11.090471 4.675789 10.032604 7.140273 26 H 3.775744 2.131706 8.051989 1.096944 8.359576 27 Se 6.415430 11.236773 4.679932 9.902358 5.445510 28 Se 6.411691 10.002957 4.677097 8.899108 5.437442 29 H 3.539011 3.534470 7.606241 2.151907 7.407015 30 Se 6.401545 10.476119 4.677349 9.546971 7.140617 31 Cd 4.421729 8.721623 4.996387 7.444688 5.695717 32 Cd 4.403369 8.541579 5.001970 7.613532 7.284681 33 Cd 4.415556 7.924530 5.005472 7.120953 7.290883 34 Cd 4.425819 7.309290 4.999529 6.256990 5.694172 35 Cd 7.274947 11.881006 5.321419 10.424338 4.601971 36 Cd 7.282038 10.754276 5.320672 9.505344 4.593504 37 Se 5.327035 8.479964 6.719514 7.193947 6.320409 38 Se 5.346167 6.817880 6.729844 5.790273 6.327982 39 Cd 7.615037 11.106803 7.624005 9.794888 6.852336 40 Se 9.300794 13.335078 7.994777 11.947658 7.042534 41 Cd 7.621798 9.409036 7.616141 8.424471 6.853700 42 Se 9.313469 11.814728 7.995434 10.739991 7.046767 43 Cd 7.244966 11.611445 5.298963 10.679822 7.991204 44 Se 5.321635 8.126960 6.727230 7.589099 9.109984 45 Se 9.281931 12.993455 7.979812 12.302831 10.679707 46 Cd 7.598136 10.735094 7.617527 10.187362 10.270238 6 7 8 9 10 6 C 0.000000 7 Cd 9.560790 0.000000 8 C 1.522218 10.704620 0.000000 9 Cd 9.443749 4.676109 10.241200 0.000000 10 O 2.487322 11.698532 1.245387 11.419249 0.000000 11 H 1.092144 9.848635 2.131569 10.176623 2.624610 12 Se 3.983214 6.509410 4.607336 6.502654 5.536577 13 O 3.764615 10.983367 4.481693 10.318200 5.214397 14 Se 5.978698 4.519925 7.401699 6.533126 8.346398 15 O 2.837852 11.846570 2.815556 11.194024 3.212824 16 Se 5.797628 6.527467 6.712611 4.509820 7.954386 17 O 2.381450 10.684150 1.394705 9.626643 2.320036 18 Se 8.547109 5.438422 9.089204 7.134211 9.730249 19 H 3.788439 12.684569 3.712549 11.999955 3.918373 20 Se 8.422180 7.143429 8.554027 5.445284 9.401955 21 H 3.255471 11.490639 1.970075 10.279290 2.422672 22 Cd 5.797440 7.278016 5.926030 5.683624 6.867010 23 S 2.843422 8.066352 4.253774 8.067170 5.276319 24 Cd 5.969520 5.677079 6.649045 7.263311 7.293914 25 Se 10.486925 2.713687 11.798057 5.445703 12.855550 26 H 2.167514 9.337387 2.796198 8.315219 3.985021 27 Se 9.651541 2.709027 10.793091 7.142120 11.579736 28 Se 9.412723 7.144122 9.847499 2.713383 11.002049 29 H 1.096199 8.658021 2.098249 8.643110 3.087826 30 Se 10.382171 5.450265 11.374448 2.714558 12.600511 31 Cd 7.155352 3.885099 8.392699 7.278255 9.148635 32 Cd 8.211733 3.899009 9.608909 5.702962 10.664828 33 Cd 8.117111 5.703112 9.214087 3.901556 10.436170 34 Cd 6.880963 7.285127 7.321364 3.891118 8.513863 35 Cd 9.820011 4.598723 10.660342 8.009197 11.290997 36 Cd 9.602051 8.011191 9.730904 4.603889 10.720423 37 Se 6.347395 6.314522 7.302731 9.095558 7.743240 38 Se 6.012231 9.110651 5.872581 6.320691 6.892230 39 Cd 8.886217 6.837521 9.698845 10.271153 10.036899 40 Se 11.105967 7.044089 11.865986 10.690562 12.260749 41 Cd 8.566772 10.267455 8.273969 6.817307 9.163538 42 Se 10.827144 10.693947 10.611169 7.039164 11.480843 43 Cd 11.419699 4.588288 12.627121 4.588671 13.796527 44 Se 8.642862 6.326339 9.980295 6.328626 11.103666 45 Se 13.229586 7.036212 14.503559 7.036599 15.672032 46 Cd 11.216547 6.835065 12.534720 6.854328 13.678088 11 12 13 14 15 11 H 0.000000 12 Se 4.586825 0.000000 13 O 3.952749 6.896702 0.000000 14 Se 6.019375 4.737183 6.970570 0.000000 15 O 3.029453 6.619515 2.297358 7.970260 0.000000 16 Se 6.562211 4.733746 5.856359 4.760527 6.956209 17 O 3.306165 4.519318 4.721989 7.738074 3.259851 18 Se 8.856874 4.816991 11.547395 6.770479 11.328851 19 H 3.850141 7.595550 2.430012 8.708057 0.983288 20 Se 9.214606 4.812870 10.936275 8.226072 10.664245 21 H 4.071603 5.198498 5.451343 8.684349 3.760824 22 Cd 6.669903 2.686643 8.296329 6.764712 7.946046 23 S 3.096813 4.464285 3.029301 4.053702 4.011957 24 Cd 6.183173 2.688522 9.058884 4.966622 8.787740 25 Se 10.714824 8.195597 11.012535 4.813741 12.343268 26 H 3.094055 4.297271 2.948882 6.011458 2.902348 27 Se 9.688749 6.765556 11.594654 4.820846 12.177416 28 Se 10.338008 6.747188 10.297721 8.225715 10.868938 29 H 1.784404 2.904017 4.569749 5.372652 3.887366 30 Se 11.027098 8.193965 10.339355 6.777342 11.709304 31 Cd 7.082628 4.973823 9.106365 2.684617 9.626303 32 Cd 8.387339 6.737775 8.384101 2.682457 9.829110 33 Cd 8.704621 6.745637 7.696441 4.988281 9.215908 34 Cd 7.845499 4.960317 7.641080 6.770203 8.161068 35 Cd 9.901216 6.500857 12.494039 6.502929 12.587406 36 Cd 10.540290 6.492529 11.333817 9.282122 11.361087 37 Se 6.083106 4.595268 9.156812 4.584268 9.025349 38 Se 7.080829 4.597619 7.501128 8.058534 7.222901 39 Cd 8.631423 6.642790 11.797296 6.622834 11.606310 40 Se 10.972853 8.286714 14.012481 8.285709 13.887684 41 Cd 9.623316 6.646441 10.065524 10.185594 9.730948 42 Se 11.846555 8.291058 12.442804 11.606586 12.201789 43 Cd 11.845017 9.233658 11.397612 6.495537 12.918078 44 Se 8.926223 8.032041 7.623590 4.604080 9.507058 45 Se 13.585900 11.566634 12.546993 8.289723 14.358880 46 Cd 11.516907 10.158317 10.195077 6.628178 12.115701 16 17 18 19 20 16 Se 0.000000 17 O 6.176958 0.000000 18 Se 8.218028 9.099004 0.000000 19 H 7.668835 4.131229 12.300073 0.000000 20 Se 6.774676 7.864868 4.565554 11.612879 0.000000 21 H 6.980630 0.983118 9.582070 4.513036 8.129751 22 Cd 4.975863 5.209153 5.248034 8.892647 2.720553 23 S 4.065692 4.583631 8.773643 4.719994 8.779483 24 Cd 6.752853 6.878525 2.719911 9.742558 5.241758 25 Se 6.764771 11.805996 8.084088 13.053505 9.341155 26 H 4.227895 2.504283 9.097425 3.767603 8.075589 27 Se 8.224499 11.070154 4.767462 13.025999 8.090264 28 Se 4.810480 8.917664 8.078818 11.652946 4.765397 29 H 5.358689 2.649526 7.459165 4.852163 7.445571 30 Se 4.805063 10.841991 9.335637 12.379307 8.092332 31 Cd 6.765282 8.838135 5.004046 10.447220 7.880684 32 Cd 4.978378 9.714202 8.133175 10.481462 9.121114 33 Cd 2.687289 8.809378 9.120701 9.834151 8.150299 34 Cd 2.686625 6.393196 7.875582 8.935796 5.007058 35 Cd 9.275033 10.905458 2.772756 13.508914 7.051101 36 Cd 6.508571 8.764754 7.041507 12.226076 2.768239 37 Se 8.043497 7.993162 4.712017 9.869694 8.005811 38 Se 4.600303 4.681644 8.015185 8.029340 4.717570 39 Cd 10.183087 10.334546 4.532924 12.456871 8.828210 40 Se 11.596230 12.338045 4.648655 14.773752 9.207533 41 Cd 6.615489 7.034800 8.839964 10.495526 4.541819 42 Se 8.289456 9.441626 9.217454 12.991685 4.659632 43 Cd 6.485746 12.365291 9.653503 13.573201 9.661862 44 Se 4.602821 9.918559 10.392351 9.982825 10.401296 45 Se 8.280503 14.281546 12.270648 14.883748 12.278821 46 Cd 6.640860 12.399521 11.724009 12.575663 11.742859 21 22 23 24 25 21 H 0.000000 22 Cd 5.577196 0.000000 23 S 5.558700 6.342220 0.000000 24 Cd 7.476930 4.404566 6.332326 0.000000 25 Se 12.698437 9.108472 8.360080 7.860286 0.000000 26 H 3.417873 5.393412 2.438694 6.781934 9.984462 27 Se 11.856479 8.137740 8.572506 4.996422 4.570949 28 Se 9.368494 4.988015 8.570057 8.117666 8.091385 29 H 3.527001 4.890415 2.919294 4.908086 9.775543 30 Se 11.594338 7.869682 8.365202 9.098804 4.771933 31 Cd 9.678423 7.029752 6.117288 3.691124 5.239744 32 Cd 10.659394 8.100356 5.831254 7.009220 2.724803 33 Cd 9.644311 7.030551 5.843700 8.096663 5.002183 34 Cd 6.924117 3.689251 6.121742 7.016153 8.135891 35 Cd 11.528554 7.559472 9.521922 4.069350 7.053209 36 Cd 9.009719 4.067567 9.531808 7.546416 9.677803 37 Se 8.688982 6.942391 6.441716 2.784843 8.000880 38 Se 4.890187 2.789346 6.461731 6.946867 10.392118 39 Cd 10.936968 8.511858 9.044067 4.129719 8.812608 40 Se 12.899135 9.618990 11.142263 5.616780 9.218640 41 Cd 7.014460 4.136929 9.056523 8.518912 11.717942 42 Se 9.426587 5.625151 11.159067 9.624226 12.284244 43 Cd 13.213681 9.524561 9.142759 9.513691 2.765530 44 Se 10.850594 9.068663 5.900364 9.056464 4.705297 45 Se 15.158940 11.976984 10.672238 11.966596 4.643837 46 Cd 13.309595 10.896016 8.516541 10.874177 4.501339 26 27 28 29 30 26 H 0.000000 27 Se 10.027783 0.000000 28 Se 8.026670 9.339722 0.000000 29 H 2.453529 8.733353 8.697997 0.000000 30 Se 9.019615 8.092766 4.575242 9.766081 0.000000 31 Cd 7.733247 2.722552 9.112753 6.330342 8.133805 32 Cd 7.682441 5.252946 7.887321 7.660726 5.013951 33 Cd 6.701515 7.888015 5.261205 7.660907 2.720761 34 Cd 5.342365 9.120198 2.718091 6.295521 5.247077 35 Cd 10.481433 2.772738 9.672076 8.795971 9.678078 36 Cd 8.633188 9.673761 2.776287 8.773866 7.059247 37 Se 7.620735 4.712760 10.379670 5.532841 10.383166 38 Se 4.780989 10.400668 4.702488 5.506675 8.007677 39 Cd 10.156304 4.516498 11.733244 8.027832 11.733086 40 Se 12.174727 4.654082 12.279436 10.161856 12.289000 41 Cd 7.409091 11.741283 4.479232 8.008356 8.787015 42 Se 9.757205 12.289396 4.641196 10.145707 9.209007 43 Cd 10.404868 7.039762 7.045604 10.782345 2.769141 44 Se 7.546910 8.015981 8.021297 8.361867 4.712778 45 Se 12.095678 9.206470 9.212814 12.739724 4.645558 46 Cd 10.073685 8.807762 8.841602 10.861255 4.533989 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.398597 0.000000 33 Cd 7.030673 3.702342 0.000000 34 Cd 8.106236 7.032384 4.417423 0.000000 35 Cd 4.073703 7.559987 9.555722 9.548541 0.000000 36 Cd 9.546924 9.556923 7.577378 4.082797 9.193800 37 Se 2.784328 6.930795 9.063042 9.058959 4.424940 38 Se 9.075112 9.070470 6.953983 2.782683 10.208218 39 Cd 4.114082 8.490774 10.898533 10.898692 3.280049 40 Se 5.620391 9.622987 11.998143 11.988390 2.689754 41 Cd 10.905012 10.885700 8.485343 4.093300 11.250590 42 Se 11.996733 11.996860 9.631297 5.621045 11.605811 43 Cd 7.540509 4.076051 4.064979 7.548074 9.185182 44 Se 6.945285 2.786527 2.784274 6.955272 10.205100 45 Se 9.612057 5.626615 5.612741 9.619334 11.592369 46 Cd 8.485595 4.112841 4.124921 8.519145 11.223957 36 37 38 39 40 36 Cd 0.000000 37 Se 10.193278 0.000000 38 Se 4.429828 9.185930 0.000000 39 Cd 11.237297 2.641741 11.070451 0.000000 40 Se 11.591042 4.998021 12.335845 2.540903 0.000000 41 Cd 3.271329 11.071799 2.639385 12.584228 13.442213 42 Se 2.690686 12.336504 5.002742 13.441569 13.844827 43 Cd 9.190521 10.179271 10.189062 11.215873 11.590961 44 Se 10.216172 9.179767 9.195221 11.053496 12.337811 45 Se 11.598465 12.320985 12.329755 13.412329 13.839312 46 Cd 11.254306 11.038650 11.072093 12.533352 13.414499 41 42 43 44 45 41 Cd 0.000000 42 Se 2.541670 0.000000 43 Cd 11.196039 11.584867 0.000000 44 Se 11.044318 12.342112 4.421107 0.000000 45 Se 13.389245 13.831001 2.695516 4.996492 0.000000 46 Cd 12.542266 13.438993 3.282153 2.635582 2.545067 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.166440 -0.028851 2.569664 2 6 0 -1.750002 -1.117381 7.461168 3 34 0 0.325199 0.036828 -2.079974 4 6 0 -1.862446 -0.511762 6.057583 5 48 0 -2.017760 1.317842 -2.529919 6 6 0 -2.679378 0.806313 5.904959 7 48 0 2.624867 1.462601 -2.022398 8 6 0 -4.162838 0.667491 6.216762 9 48 0 0.426778 -2.654322 -2.314543 10 8 0 -4.851225 1.375964 6.975168 11 1 0 -2.277987 1.616350 6.517743 12 34 0 -2.527228 1.265111 1.951182 13 8 0 -0.807013 -1.785119 7.892685 14 34 0 2.178027 1.428894 2.475260 15 8 0 -2.863173 -0.816126 8.226019 16 34 0 -0.053479 -2.765000 2.168267 17 8 0 -4.675716 -0.440562 5.542688 18 34 0 -2.199905 3.972184 -2.019713 19 1 0 -2.787594 -1.148355 9.148389 20 34 0 -4.352114 -0.044107 -2.305513 21 1 0 -5.640830 -0.531063 5.706661 22 48 0 -4.007480 -0.332103 0.377712 23 16 0 -0.098757 -0.261941 5.371780 24 48 0 -1.930330 3.542193 0.652431 25 34 0 4.929454 0.231782 -1.288872 26 1 0 -2.317516 -1.273223 5.412312 27 34 0 2.537658 4.120867 -1.507767 28 34 0 -1.858587 -4.099145 -2.086420 29 1 0 -2.630491 1.094002 4.848314 30 34 0 2.687774 -3.970092 -1.589647 31 48 0 1.736912 3.663180 1.053798 32 48 0 4.039813 -0.078273 1.267876 33 48 0 2.311576 -3.343931 1.031219 34 48 0 -2.077609 -3.471653 0.549164 35 48 0 0.187439 5.351298 -2.314353 36 48 0 -4.139180 -2.739782 -2.898084 37 34 0 -0.286250 5.274691 2.084493 38 34 0 -4.605699 -2.811694 1.506523 39 48 0 -0.143191 7.251923 0.338387 40 34 0 0.071881 8.027587 -2.071650 41 48 0 -6.025969 -3.843633 -0.464336 42 34 0 -6.417351 -4.170362 -2.954347 43 48 0 4.992383 -2.465650 -1.895545 44 34 0 4.531195 -2.528313 2.500995 45 34 0 7.325902 -3.742302 -1.458901 46 48 0 6.434010 -3.402161 0.900378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0091955 0.0090525 0.0065832 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5240.6267587012 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 19929 LenP2D= 49088. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7527 S= 0.5013 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) = -1384.37229080 A.U. after 25 cycles Convg = 0.4655D-08 -V/T = 2.1932 = 0.0000 = 0.0000 = 0.5000 = 0.7525 S= 0.5013 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7525, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 19929 LenP2D= 49088. 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 0.000637926 0.000006988 0.005933985 2 6 0.004418551 0.007091859 -0.003056693 3 34 0.000912103 -0.000609273 0.003804859 4 6 -0.000379108 -0.002894773 0.001850376 5 48 -0.001001011 0.000403984 -0.002360975 6 6 0.001120303 0.000636482 -0.002006005 7 48 -0.000560993 0.000052320 -0.002636302 8 6 -0.002907410 -0.002966991 -0.016555804 9 48 -0.000558116 0.000607712 -0.002561934 10 8 -0.007637617 -0.004015371 0.016471206 11 1 -0.001332145 0.000077349 -0.000457418 12 34 0.000222214 0.000250682 -0.002026948 13 8 -0.001549667 -0.002441238 0.001137321 14 34 0.000036098 0.000351985 -0.001945382 15 8 0.002222293 0.001165224 0.003088632 16 34 0.000023768 0.000426222 -0.002826057 17 8 0.004704776 0.004407964 -0.000692461 18 34 -0.001843753 -0.000558027 -0.000941322 19 1 -0.001356450 -0.001730472 -0.000038264 20 34 -0.001845202 0.000741767 -0.000855175 21 1 -0.000088227 -0.001983212 -0.000588403 22 48 0.000398394 -0.003021978 0.001882660 23 16 0.001001830 0.000035142 -0.002644697 24 48 0.000635373 0.002697954 0.002688014 25 34 0.001776559 -0.000996748 -0.001212817 26 1 0.000949869 -0.000640764 -0.000480924 27 34 0.000550443 -0.001664233 -0.001167412 28 34 0.000324997 0.002031423 -0.000640426 29 1 0.000215215 0.002763508 0.001845610 30 34 0.001953496 0.001040035 -0.001008988 31 48 0.001872211 0.000990030 0.002159700 32 48 -0.002151694 -0.001325313 0.002441374 33 48 -0.002833943 0.001170390 0.002667674 34 48 0.002143865 -0.001877251 0.001759722 35 48 -0.000547628 -0.000800961 0.000784921 36 48 -0.000457960 0.000576368 0.001066381 37 34 -0.001638575 -0.002735895 -0.000925549 38 34 -0.001677460 0.002998440 -0.000408704 39 48 -0.000132898 -0.000284755 -0.001322903 40 34 -0.000409141 -0.000773259 0.000748100 41 48 0.000208158 0.000216760 -0.000966857 42 34 -0.000508308 0.000740467 0.000734938 43 48 0.000097749 -0.000065029 0.000828591 44 34 0.003798697 0.000108225 -0.001471469 45 34 0.001439301 0.000053078 0.000158069 46 48 -0.000246886 -0.000256814 -0.000252245 ------------------------------------------------------------------- Cartesian Forces: Max 0.016555804 RMS 0.002797879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017602973 RMS 0.001419225 Search for a local minimum. Step number 8 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.63D-03 DEPred=-8.62D-03 R= 7.69D-01 SS= 1.41D+00 RLast= 7.36D-01 DXNew= 4.1428D+00 2.2072D+00 Trust test= 7.69D-01 RLast= 7.36D-01 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00235 0.00241 0.00279 0.00400 Eigenvalues --- 0.00489 0.00622 0.00961 0.00969 0.01123 Eigenvalues --- 0.01170 0.01201 0.01291 0.01321 0.01390 Eigenvalues --- 0.01551 0.01718 0.01820 0.01824 0.02096 Eigenvalues --- 0.02099 0.02759 0.02911 0.03015 0.03027 Eigenvalues --- 0.03566 0.03937 0.03950 0.04158 0.04183 Eigenvalues --- 0.04205 0.04232 0.04671 0.04715 0.05077 Eigenvalues --- 0.05098 0.05162 0.05467 0.06165 0.06682 Eigenvalues --- 0.06700 0.07329 0.07480 0.07508 0.07632 Eigenvalues --- 0.07702 0.07889 0.07989 0.08136 0.08172 Eigenvalues --- 0.08310 0.08501 0.08528 0.08552 0.08631 Eigenvalues --- 0.08676 0.08729 0.08846 0.08931 0.08937 Eigenvalues --- 0.09008 0.09080 0.09214 0.09275 0.09331 Eigenvalues --- 0.09351 0.09434 0.09471 0.09543 0.09598 Eigenvalues --- 0.09606 0.09654 0.09690 0.09755 0.10026 Eigenvalues --- 0.10172 0.10331 0.10358 0.10454 0.10497 Eigenvalues --- 0.10569 0.10844 0.10865 0.11155 0.11172 Eigenvalues --- 0.11328 0.11684 0.11805 0.12222 0.12235 Eigenvalues --- 0.12436 0.12529 0.12679 0.12933 0.12979 Eigenvalues --- 0.13287 0.13384 0.13971 0.14104 0.14939 Eigenvalues --- 0.14964 0.15014 0.15284 0.15291 0.15304 Eigenvalues --- 0.15987 0.16035 0.17569 0.17623 0.19385 Eigenvalues --- 0.19480 0.19494 0.19889 0.22249 0.24061 Eigenvalues --- 0.24815 0.25231 0.26049 0.26920 0.27620 Eigenvalues --- 0.28653 0.28905 0.30168 0.37214 0.37245 Eigenvalues --- 0.37344 0.40876 0.40984 0.43671 0.55298 Eigenvalues --- 0.55509 0.68770 RFO step: Lambda=-9.55217695D-03 EMin= 2.29958248D-03 Quartic linear search produced a step of 0.16978. Iteration 1 RMS(Cart)= 0.09696237 RMS(Int)= 0.00415717 Iteration 2 RMS(Cart)= 0.00885577 RMS(Int)= 0.00058701 Iteration 3 RMS(Cart)= 0.00004806 RMS(Int)= 0.00058641 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00058641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.21995 -0.00037 -0.00584 -0.01629 -0.02248 5.19747 R2 5.22004 -0.00076 -0.00514 -0.02111 -0.02661 5.19344 R3 5.23027 -0.00098 -0.00661 -0.02963 -0.03651 5.19376 R4 5.31506 0.00214 0.01371 0.06475 0.07846 5.39352 R5 2.89657 -0.00319 -0.00066 -0.02306 -0.02371 2.87285 R6 2.33081 0.00146 0.00174 0.01885 0.02059 2.35141 R7 2.61500 -0.00158 0.00036 0.00152 0.00188 2.61688 R8 5.11725 -0.00187 -0.00137 -0.02855 -0.02924 5.08801 R9 5.11436 -0.00145 -0.00108 -0.02389 -0.02430 5.09006 R10 5.10843 -0.00146 -0.00127 -0.02463 -0.02522 5.08321 R11 2.94458 -0.00576 0.00136 -0.02557 -0.02421 2.92036 R12 3.60702 -0.00113 -0.00136 -0.01217 -0.01353 3.59349 R13 2.07292 0.00050 -0.00050 -0.00164 -0.00215 2.07078 R14 5.11939 -0.00154 0.00063 -0.01625 -0.01557 5.10382 R15 5.12477 -0.00160 0.00092 -0.01560 -0.01465 5.11013 R16 2.87657 -0.00158 -0.00197 -0.01600 -0.01798 2.85860 R17 2.06385 0.00033 0.00005 0.00027 0.00032 2.06417 R18 2.07152 0.00202 -0.00050 0.00156 0.00106 2.07258 R19 5.12813 -0.00193 0.00047 -0.02070 -0.02021 5.10792 R20 5.11932 -0.00147 0.00041 -0.01670 -0.01624 5.10307 R21 2.35344 -0.01760 0.00618 -0.01870 -0.01252 2.34092 R22 2.63561 -0.00262 0.00003 -0.00675 -0.00672 2.62889 R23 5.12755 -0.00167 0.00075 -0.01710 -0.01626 5.11129 R24 5.12977 -0.00198 0.00076 -0.01984 -0.01900 5.11077 R25 5.07702 0.00021 0.00048 0.00386 0.00431 5.08132 R26 5.08057 0.00031 0.00095 0.00568 0.00665 5.08722 R27 5.07319 -0.00004 0.00033 0.00016 0.00052 5.07371 R28 5.06911 0.00020 0.00040 0.00400 0.00441 5.07351 R29 1.85814 0.00074 -0.00050 -0.00177 -0.00227 1.85587 R30 5.07824 0.00061 0.00094 0.00914 0.01005 5.08829 R31 5.07699 0.00026 0.00078 0.00557 0.00634 5.08332 R32 1.85782 0.00117 -0.00027 0.00065 0.00038 1.85821 R33 5.13989 -0.00185 -0.00197 -0.02787 -0.02963 5.11026 R34 5.23975 -0.00144 0.00149 -0.01281 -0.01177 5.22798 R35 5.14110 -0.00197 -0.00208 -0.02834 -0.03029 5.11081 R36 5.23121 -0.00135 0.00110 -0.01333 -0.01267 5.21854 R37 5.27110 -0.00176 0.00198 -0.01528 -0.01305 5.25805 R38 5.26259 -0.00198 0.00180 -0.01695 -0.01480 5.24779 R39 5.14913 -0.00188 -0.00194 -0.02689 -0.02869 5.12044 R40 5.22609 -0.00114 0.00123 -0.01020 -0.00940 5.21669 R41 5.14488 -0.00169 -0.00207 -0.02668 -0.02860 5.11627 R42 5.23971 -0.00160 0.00131 -0.01481 -0.01395 5.22576 R43 5.13645 -0.00171 -0.00244 -0.02806 -0.03034 5.10611 R44 5.24642 -0.00143 0.00169 -0.01203 -0.01078 5.23564 R45 5.14149 -0.00170 -0.00197 -0.02672 -0.02853 5.11296 R46 5.23292 -0.00114 0.00145 -0.00966 -0.00863 5.22429 R47 5.26162 -0.00147 0.00231 -0.01082 -0.00820 5.25342 R48 5.26577 -0.00168 0.00223 -0.01391 -0.01144 5.25433 R49 5.26152 -0.00212 0.00160 -0.01907 -0.01714 5.24438 R50 5.25851 -0.00153 0.00209 -0.01148 -0.00909 5.24942 R51 6.19839 0.00069 0.02048 0.07515 0.09538 6.29377 R52 5.08290 -0.00115 -0.00017 -0.01315 -0.01327 5.06963 R53 6.18192 0.00078 0.02158 0.07950 0.10082 6.28273 R54 5.08466 -0.00122 0.00011 -0.01313 -0.01297 5.07169 R55 4.99217 0.00021 -0.00153 -0.00641 -0.00809 4.98407 R56 4.98771 0.00050 -0.00200 -0.00397 -0.00612 4.98160 R57 4.80161 0.00106 0.00148 0.01731 0.01874 4.82035 R58 4.80306 0.00082 0.00164 0.01443 0.01604 4.81910 R59 5.09379 -0.00155 0.00001 -0.01716 -0.01708 5.07670 R60 6.20237 0.00052 0.02038 0.07249 0.09261 6.29498 R61 4.98053 0.00085 -0.00117 0.00230 0.00098 4.98151 R62 4.80948 0.00054 0.00074 0.00800 0.00869 4.81817 A1 2.06066 0.00014 0.00223 0.00880 0.00975 2.07041 A2 2.05500 0.00021 0.00259 0.00991 0.01119 2.06619 A3 1.85715 0.00022 -0.00327 -0.00420 -0.00745 1.84970 A4 2.07385 0.00015 0.00228 0.00990 0.01080 2.08465 A5 1.62819 0.00042 -0.00242 -0.00677 -0.00885 1.61934 A6 1.63241 -0.00173 -0.00851 -0.05178 -0.06021 1.57220 A7 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-0.00666 -0.02581 -0.03251 1.56841 D130 -1.45168 -0.00109 -0.00565 -0.02983 -0.03530 -1.48698 D131 3.13847 -0.00010 -0.00150 -0.00954 -0.01107 3.12740 D132 1.40871 -0.00106 -0.00516 -0.02589 -0.03118 1.37754 D133 -0.28432 -0.00007 -0.00101 -0.00561 -0.00695 -0.29127 D134 1.45979 0.00103 0.00523 0.02758 0.03265 1.49243 D135 -3.11957 0.00002 0.00099 0.00720 0.00822 -3.11135 D136 -1.40656 0.00114 0.00506 0.02672 0.03197 -1.37460 D137 0.29727 0.00013 0.00082 0.00634 0.00753 0.30480 D138 -0.42386 -0.00020 -0.00041 -0.00385 -0.00464 -0.42850 D139 2.40000 -0.00031 -0.00168 -0.00747 -0.00972 2.39029 D140 -2.41446 0.00007 0.00167 0.00335 0.00477 -2.40969 D141 0.40941 -0.00004 0.00040 -0.00028 -0.00031 0.40910 D142 -0.67088 -0.00032 -0.00266 -0.01140 -0.01419 -0.68507 D143 3.03064 0.00033 0.00486 0.02120 0.02593 3.05656 D144 -2.43363 0.00034 0.00184 0.01120 0.01304 -2.42060 D145 0.97590 -0.00025 -0.00124 -0.00768 -0.00906 0.96685 D146 -1.60577 0.00040 0.00628 0.02492 0.03106 -1.57471 D147 -0.78685 0.00041 0.00326 0.01492 0.01817 -0.76868 D148 0.42639 0.00018 0.00065 0.00435 0.00538 0.43178 D149 -2.39680 0.00033 0.00189 0.00894 0.01143 -2.38538 D150 2.42173 -0.00013 -0.00130 -0.00279 -0.00381 2.41793 D151 -0.40146 0.00002 -0.00007 0.00180 0.00224 -0.39923 D152 0.65718 0.00034 0.00234 0.01014 0.01262 0.66980 D153 2.42017 -0.00032 -0.00202 -0.01172 -0.01374 2.40644 D154 -3.04338 -0.00025 -0.00490 -0.02032 -0.02509 -3.06847 D155 -0.98364 0.00022 0.00082 0.00564 0.00661 -0.97703 D156 0.77935 -0.00044 -0.00354 -0.01622 -0.01975 0.75960 D157 1.59898 -0.00036 -0.00642 -0.02482 -0.03110 1.56788 D158 -0.42386 -0.00021 -0.00012 -0.00174 -0.00222 -0.42608 D159 2.40284 -0.00042 -0.00168 -0.00858 -0.01084 2.39200 D160 -2.41900 0.00015 0.00174 0.00536 0.00685 -2.41215 D161 0.40770 -0.00006 0.00018 -0.00148 -0.00177 0.40594 D162 -0.66879 -0.00038 -0.00222 -0.01032 -0.01268 -0.68146 D163 -2.43330 0.00028 0.00223 0.01216 0.01437 -2.41893 D164 3.03349 0.00025 0.00505 0.02095 0.02587 3.05936 D165 0.97785 -0.00024 -0.00085 -0.00612 -0.00708 0.97078 D166 -0.78665 0.00043 0.00361 0.01636 0.01997 -0.76669 D167 -1.60305 0.00039 0.00643 0.02514 0.03147 -1.57158 D168 0.42621 0.00030 0.00040 0.00411 0.00485 0.43106 D169 -2.39418 0.00047 0.00156 0.00824 0.01029 -2.38390 D170 2.41439 -0.00007 -0.00177 -0.00402 -0.00557 2.40882 D171 -0.40600 0.00010 -0.00061 0.00011 -0.00014 -0.40614 D172 0.66884 0.00036 0.00260 0.01138 0.01413 0.68297 D173 -3.03238 -0.00027 -0.00531 -0.02251 -0.02780 -3.06018 D174 2.42288 -0.00025 -0.00157 -0.00955 -0.01111 2.41177 D175 -0.97783 0.00018 0.00136 0.00754 0.00900 -0.96883 D176 1.60414 -0.00045 -0.00654 -0.02636 -0.03293 1.57121 D177 0.77622 -0.00043 -0.00281 -0.01339 -0.01624 0.75998 D178 -1.46118 -0.00113 -0.00549 -0.02909 -0.03449 -1.49567 D179 3.10850 0.00004 -0.00036 -0.00436 -0.00476 3.10375 D180 1.40025 -0.00121 -0.00580 -0.02984 -0.03588 1.36437 D181 -0.31325 -0.00004 -0.00067 -0.00512 -0.00615 -0.31940 D182 1.45704 0.00110 0.00529 0.02846 0.03364 1.49068 D183 -3.11194 0.00000 0.00012 0.00324 0.00336 -3.10858 D184 -1.40202 0.00111 0.00558 0.02804 0.03384 -1.36817 D185 0.31219 0.00000 0.00041 0.00282 0.00356 0.31575 D186 -1.44991 -0.00106 -0.00466 -0.02493 -0.02945 -1.47937 D187 3.12781 -0.00002 -0.00050 -0.00483 -0.00541 3.12240 D188 1.40479 -0.00118 -0.00500 -0.02612 -0.03127 1.37351 D189 -0.30068 -0.00014 -0.00084 -0.00602 -0.00723 -0.30790 D190 1.45939 0.00105 0.00481 0.02472 0.02939 1.48878 D191 -3.10633 -0.00004 -0.00005 0.00130 0.00126 -3.10507 D192 -1.40236 0.00118 0.00546 0.02800 0.03366 -1.36870 D193 0.31510 0.00009 0.00060 0.00459 0.00553 0.32063 D194 1.03833 0.00015 0.00100 0.00314 0.00411 1.04243 D195 -1.05230 -0.00005 0.00015 0.00162 0.00190 -1.05040 D196 -1.02308 -0.00016 -0.00107 -0.00356 -0.00461 -1.02770 D197 1.06520 0.00006 -0.00017 -0.00205 -0.00238 1.06282 D198 -0.72701 0.00010 0.00055 0.00164 0.00223 -0.72478 D199 -0.70593 0.00004 -0.00235 -0.00913 -0.01143 -0.71735 D200 0.74333 -0.00019 -0.00119 -0.00463 -0.00584 0.73748 D201 0.76441 -0.00025 -0.00409 -0.01540 -0.01950 0.74491 D202 0.71117 -0.00008 -0.00034 -0.00114 -0.00154 0.70963 D203 0.67149 0.00004 0.00286 0.01236 0.01515 0.68664 D204 -0.75626 0.00017 0.00143 0.00595 0.00742 -0.74884 D205 -0.79593 0.00029 0.00462 0.01945 0.02410 -0.77183 D206 1.05985 0.00001 -0.00005 -0.00245 -0.00264 1.05721 D207 -1.03983 -0.00009 -0.00114 -0.00343 -0.00453 -1.04436 D208 -0.74731 0.00020 0.00124 0.00559 0.00682 -0.74048 D209 -0.77514 0.00027 0.00400 0.01699 0.02100 -0.75414 D210 0.72816 -0.00006 -0.00044 -0.00105 -0.00155 0.72661 D211 0.70033 0.00001 0.00232 0.01035 0.01263 0.71295 Item Value Threshold Converged? Maximum Force 0.017603 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.653767 0.001800 NO RMS Displacement 0.098132 0.001200 NO Predicted change in Energy=-6.640320D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.058480 0.459789 -3.959886 2 6 0 -5.220216 -0.511473 -9.115685 3 34 0 -4.597686 -0.220693 0.669205 4 6 0 -4.563594 -0.164385 -7.789212 5 48 0 -1.909290 -0.247156 0.523756 6 6 0 -3.238823 0.610848 -7.968717 7 48 0 -5.879734 2.078497 1.239526 8 6 0 -2.206982 -0.221535 -8.697222 9 48 0 -5.963696 -2.535947 0.572871 10 8 0 -1.419681 0.196890 -9.557228 11 1 0 -3.377078 1.541515 -8.523596 12 34 0 -2.309026 0.398281 -3.923430 13 8 0 -6.435308 -0.710287 -9.295505 14 34 0 -6.333827 2.773900 -3.204077 15 8 0 -4.272754 -0.657317 -10.115035 16 34 0 -6.420078 -1.925788 -3.865607 17 8 0 -2.124990 -1.507479 -8.172891 18 34 0 -0.548842 2.066492 0.222654 19 1 0 -4.696211 -0.906170 -10.965475 20 34 0 -0.623061 -2.425971 -0.430640 21 1 0 -1.410317 -2.025582 -8.606168 22 48 0 -1.543883 -1.982268 -2.934573 23 16 0 -5.801042 0.780052 -6.697052 24 48 0 -1.470210 2.375860 -2.300883 25 34 0 -8.569361 2.213765 1.007619 26 1 0 -4.349356 -1.111214 -7.280868 27 34 0 -4.612446 4.446550 0.959119 28 34 0 -4.771507 -4.770001 -0.377666 29 1 0 -2.816431 0.830190 -6.980610 30 34 0 -8.656907 -2.510641 0.327296 31 48 0 -4.608407 4.217471 -1.738585 32 48 0 -8.436795 2.062013 -1.694499 33 48 0 -8.519775 -1.590929 -2.213557 34 48 0 -4.744118 -3.793652 -2.896988 35 48 0 -1.868432 4.269151 1.252534 36 48 0 -2.020723 -4.776615 -0.047124 37 34 0 -2.319777 4.871032 -3.175033 38 34 0 -2.475885 -4.107592 -4.469609 39 48 0 -1.152774 6.298739 -1.289312 40 34 0 -0.528327 6.591602 1.166492 41 48 0 -1.399793 -6.053303 -3.053450 42 34 0 -0.785595 -7.042350 -0.784563 43 48 0 -9.813649 -0.224347 1.365412 44 34 0 -10.227773 0.427816 -3.055682 45 34 0 -12.499482 -0.166017 1.358095 46 48 0 -11.996881 0.196257 -1.115152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.248979 0.000000 3 Se 4.701475 9.808985 0.000000 4 C 3.911297 1.520248 8.458673 0.000000 5 Cd 5.524510 10.195633 2.692458 8.726833 0.000000 6 C 4.405076 2.549718 8.783602 1.545389 8.638630 7 Cd 5.507137 10.694546 2.693546 9.395789 4.656760 8 C 5.571140 3.055938 9.666718 2.526138 9.225819 9 Cd 5.508151 9.925692 2.689919 8.803920 4.656092 10 O 6.681333 3.891119 10.716997 3.624995 10.102630 11 H 4.982438 2.821788 9.439431 2.203913 9.338540 12 Se 2.750383 6.021810 5.168500 4.510426 4.511523 13 O 5.633256 1.244311 10.144556 2.463786 10.822071 14 Se 2.748248 6.854263 5.194622 5.726317 6.526871 15 O 6.304852 1.384794 10.797966 2.395209 10.905874 16 Se 2.748421 5.568058 5.176194 4.684415 6.513949 17 O 5.497719 3.385455 9.271069 2.810320 8.790143 18 Se 6.357041 10.755102 4.671592 9.234990 2.700824 19 H 7.146703 1.962673 11.655272 3.264426 11.840763 20 Se 6.360513 10.011451 4.676597 8.648187 2.704163 21 H 6.408908 4.131279 9.972437 3.751617 9.314896 22 Cd 4.400829 7.340627 5.041436 5.999239 3.886409 23 S 2.854129 2.802710 7.530691 1.901592 8.266860 24 Cd 4.393097 8.297034 5.034344 6.792910 3.879638 25 Se 6.330783 11.005680 4.670686 9.954195 7.116656 26 H 3.741635 2.117697 8.003647 1.095808 8.222693 27 Se 6.347426 11.245135 4.676262 9.889206 5.433918 28 Se 6.345499 9.730847 4.671440 8.728456 5.427797 29 H 3.780046 3.483790 7.924449 2.166932 7.635384 30 Se 6.336565 10.245848 4.673118 9.388174 7.119852 31 Cd 4.388270 8.784010 5.049245 7.470794 5.686503 32 Cd 4.371740 8.487828 5.053375 7.556723 7.270573 33 Cd 4.385849 7.726039 5.056743 6.983861 7.279912 34 Cd 4.395490 7.047805 5.050269 6.094097 5.684662 35 Cd 7.201178 11.899109 5.286568 10.424649 4.574912 36 Cd 7.208162 10.519838 5.283019 9.363695 4.566653 37 Se 5.251243 8.524979 6.774415 7.188935 6.328142 38 Se 5.271678 6.484555 6.783615 5.561220 6.337010 39 Cd 7.515307 11.143393 7.629299 9.780305 6.834345 40 Se 9.187011 13.348808 7.950745 11.921887 7.006339 41 Cd 7.525157 9.058598 7.622599 8.192462 6.838665 42 Se 9.199039 11.477186 7.948615 10.518782 7.010639 43 Cd 7.172062 11.447073 5.262222 10.553379 7.949075 44 Se 5.247876 7.917166 6.781831 7.405398 9.081031 45 Se 9.167392 12.759590 7.931956 12.109977 10.623317 46 Cd 7.503557 10.508692 7.622721 9.996344 10.229474 6 7 8 9 10 6 C 0.000000 7 Cd 9.691241 0.000000 8 C 1.512705 10.840583 0.000000 9 Cd 9.501893 4.663107 10.266647 0.000000 10 O 2.450307 11.832262 1.238762 11.433957 0.000000 11 H 1.092312 10.093076 2.123115 10.298640 2.589945 12 Se 4.156207 6.498400 4.814944 6.494847 5.707116 13 O 3.704495 10.912051 4.298321 10.046905 5.103722 14 Se 6.079444 4.520553 7.495207 6.526623 8.435184 15 O 2.698877 11.789535 2.543131 10.982708 3.029991 16 Se 5.778444 6.510657 6.633187 4.503406 7.867927 17 O 2.402003 10.749462 1.391150 9.606340 2.306235 18 Se 8.743767 5.427024 9.356746 7.115178 9.994992 19 H 3.661404 12.620262 3.436562 11.721609 3.733035 20 Se 8.537393 7.121258 8.700846 5.435211 9.529355 21 H 3.271168 11.565330 1.974222 10.259068 2.417434 22 Cd 5.910979 7.260339 6.062014 5.669521 6.973071 23 S 2.865437 8.042477 4.233335 7.992126 5.264695 24 Cd 6.194159 5.662758 6.942799 7.250912 7.576610 25 Se 10.562130 2.702992 11.857255 5.434910 12.915173 26 H 2.161461 9.225694 2.717969 8.143536 3.933948 27 Se 9.813547 2.700430 10.991915 7.122523 11.783332 28 Se 9.430096 7.123581 9.822442 2.704780 10.962167 29 H 1.096760 8.860741 2.103405 8.848233 2.998490 30 Se 10.388607 5.441051 11.326229 2.704502 12.546393 31 Cd 7.327895 3.880803 8.596177 7.265555 9.352231 32 Cd 8.275905 3.891957 9.646932 5.691960 10.702387 33 Cd 8.115303 5.688434 9.152295 3.897535 10.370011 34 Cd 6.883891 7.272036 7.269099 3.887045 8.446011 35 Cd 10.014621 4.570524 10.921471 7.971355 11.560088 36 Cd 9.657130 7.971198 9.777917 4.577339 10.748911 37 Se 6.478674 6.321383 7.512758 9.065774 7.961796 38 Se 5.923639 9.080094 5.748606 6.329415 6.747444 39 Cd 9.017658 6.822729 9.924841 10.230561 10.279214 40 Se 11.250256 7.000787 12.104941 10.639915 12.517389 41 Cd 8.482499 10.228670 8.155565 6.808172 9.020224 42 Se 10.779695 10.641290 10.542961 6.997359 11.391589 43 Cd 11.447788 4.560112 12.614199 4.560016 13.781880 44 Se 8.544989 6.330798 9.827600 6.335032 10.950155 45 Se 13.166349 6.990919 14.389165 6.996401 15.557569 46 Cd 11.128649 6.819591 12.389692 6.834741 13.533137 11 12 13 14 15 11 H 0.000000 12 Se 4.858935 0.000000 13 O 3.875464 6.863987 0.000000 14 Se 6.209542 4.728642 7.018216 0.000000 15 O 2.858282 6.580767 2.313239 7.986402 0.000000 16 Se 6.555829 4.722858 5.564303 4.746802 6.728698 17 O 3.314676 4.660870 4.524888 7.793178 3.017878 18 Se 9.207139 4.803248 11.530670 6.760841 11.320534 19 H 3.700546 7.549215 2.419013 8.744369 0.982085 20 Se 9.424515 4.797756 10.738325 8.206307 10.499329 21 H 4.074205 5.348909 5.239821 8.744059 3.513173 22 Cd 6.856736 2.688921 8.124373 6.755541 7.794952 23 S 3.129168 4.475814 3.061921 4.057113 4.010524 24 Cd 6.561588 2.692042 9.115989 4.962758 8.838292 25 Se 10.874547 8.173311 10.920560 4.801016 12.264476 26 H 3.086529 4.208790 2.927576 5.970968 2.871306 27 Se 9.994361 6.747852 11.622096 4.805529 12.198432 28 Se 10.398838 6.734048 9.938680 8.206089 10.582027 29 H 1.789166 3.128954 4.563779 5.514733 3.762735 30 Se 11.074061 8.174723 10.038679 6.767102 11.475970 31 Cd 7.396843 4.964566 9.204750 2.684891 9.697481 32 Cd 8.515176 6.729465 8.334680 2.684788 9.779541 33 Cd 8.722162 6.741960 7.434683 4.981088 9.018990 34 Cd 7.873469 4.955356 7.301252 6.764187 7.884097 35 Cd 10.261030 6.478299 12.526464 6.483588 12.620320 36 Cd 10.658754 6.472126 11.025250 9.250919 11.108695 37 Se 6.388325 4.534943 9.249265 4.528951 9.085174 38 Se 7.011374 4.541921 7.106897 7.990008 6.855945 39 Cd 8.939440 6.564366 11.879846 6.552414 11.662520 40 Se 11.292324 8.211907 14.059282 8.208566 13.922659 41 Cd 9.566264 6.573166 9.636777 10.113698 9.340051 42 Se 11.844456 8.218048 12.018752 11.532376 11.831595 43 Cd 11.930641 9.202113 11.193949 6.479112 12.754986 44 Se 8.835747 7.966204 7.390092 4.548511 9.299152 45 Se 13.556612 11.491664 12.270682 8.214124 14.126328 46 Cd 11.445338 10.088696 9.933332 6.563386 11.890695 16 17 18 19 20 16 Se 0.000000 17 O 6.097168 0.000000 18 Se 8.192899 9.259735 0.000000 19 H 7.376954 3.843341 12.296813 0.000000 20 Se 6.756818 7.939891 4.540323 11.396626 0.000000 21 H 6.897868 0.983320 9.769100 4.197204 8.223097 22 Cd 4.964604 5.291795 5.229785 8.694282 2.704527 23 S 3.965079 4.574304 8.781963 4.720532 8.738306 24 Cd 6.741938 7.070328 2.704231 9.810910 5.222361 25 Se 6.745639 11.817755 8.060185 12.964962 9.313400 26 H 4.076203 2.429101 8.991361 3.706572 7.908191 27 Se 8.194645 11.181749 4.766544 13.071134 8.067105 28 Se 4.793023 8.855148 8.057849 11.271050 4.765175 29 H 5.503174 2.713729 7.652282 4.735786 7.636463 30 Se 4.788099 10.766868 9.311381 12.074274 8.069964 31 Cd 6.748778 8.963409 4.995322 10.554378 7.856782 32 Cd 4.968240 9.723668 8.117592 10.428474 9.099109 33 Cd 2.692606 8.741504 9.102067 9.575207 8.138439 34 Cd 2.689978 6.318352 7.853267 8.569733 4.993649 35 Cd 9.235265 11.057754 2.766528 13.566872 7.014891 36 Cd 6.485550 8.759351 7.004808 11.889028 2.761534 37 Se 7.967818 8.105672 4.748255 9.985714 7.978521 38 Se 4.547719 4.538504 7.990628 7.574644 4.751218 39 Cd 10.100724 10.453033 4.534610 12.573575 8.782852 40 Se 11.514369 12.464691 4.622539 14.858414 9.158408 41 Cd 6.549751 6.884701 8.797048 9.997974 4.543124 42 Se 8.210934 9.328246 9.167418 12.513856 4.632778 43 Cd 6.463342 12.318325 9.611997 13.368015 9.619764 44 Se 4.549063 9.776823 10.349611 9.743844 10.357868 45 Se 8.206279 14.151653 12.210288 14.605110 12.221143 46 Cd 6.570298 12.254331 11.676691 12.310320 11.692238 21 22 23 24 25 21 H 0.000000 22 Cd 5.673333 0.000000 23 S 5.549304 6.317441 0.000000 24 Cd 7.689792 4.404574 6.374090 0.000000 25 Se 12.714121 9.083221 8.311503 7.833926 0.000000 26 H 3.351185 5.245922 2.454612 6.726769 9.877396 27 Se 11.984859 8.118289 8.571635 4.978857 4.543661 28 Se 9.302563 4.972603 8.473351 8.103126 8.069429 29 H 3.574218 5.089176 2.998470 5.108938 9.940939 30 Se 11.513258 7.843090 8.265959 9.079307 4.773941 31 Cd 9.816679 7.018437 6.150173 3.681846 5.219735 32 Cd 10.670098 8.087411 5.797945 6.999965 2.709620 33 Cd 9.570726 7.023964 5.754544 8.089463 4.985391 34 Cd 6.843612 3.677503 6.039564 7.009757 8.122037 35 Cd 11.705876 7.531098 9.530749 4.045974 7.013348 36 Cd 9.010994 4.046371 9.454571 7.519335 9.636522 37 Se 8.825397 6.901272 6.423391 2.777010 7.975773 38 Se 4.751980 2.782438 6.317217 6.910130 10.348431 39 Cd 11.085893 8.451919 9.016982 4.063622 8.773179 40 Se 13.059045 9.558313 11.109050 5.539162 9.156906 41 Cd 6.859688 4.075318 8.907388 8.462984 11.672163 42 Se 9.313202 5.549953 11.013728 9.564026 12.225980 43 Cd 13.164074 9.485208 9.061631 9.477118 2.760554 44 Se 10.703952 9.012941 5.742786 9.003305 4.738181 45 Se 15.023785 11.905919 10.519009 11.895129 4.607824 46 Cd 13.157782 10.831502 8.359835 10.815148 4.508258 26 27 28 29 30 26 H 0.000000 27 Se 9.942602 0.000000 28 Se 7.824266 9.314350 0.000000 29 H 2.491799 8.907470 8.875998 0.000000 30 Se 8.854239 8.072135 4.549506 9.933670 0.000000 31 Cd 7.692782 2.707415 9.091389 6.493356 8.119464 32 Cd 7.614726 5.230043 7.864146 7.813376 5.004524 33 Cd 6.580286 7.860295 5.246571 7.817591 2.705663 34 Cd 5.154581 9.098782 2.702035 6.463115 5.229918 35 Cd 10.388564 2.765353 9.632843 8.972726 9.638726 36 Cd 8.437106 9.633085 2.770580 8.952243 7.022376 37 Se 7.534211 4.746338 10.333719 5.572924 10.339952 38 Se 4.515679 10.354194 4.738424 5.550026 7.985335 39 Cd 10.051084 4.522762 11.680896 8.066204 11.684631 40 Se 12.053694 4.617822 12.225998 10.237410 12.232289 41 Cd 7.141094 11.690542 4.491675 8.050586 8.754747 42 Se 9.491088 12.234380 4.606152 10.222142 9.150419 43 Cd 10.266606 7.002490 7.008886 10.942083 2.764575 44 Se 7.401121 7.987537 7.997494 8.396127 4.748336 45 Se 11.914262 9.145506 9.161393 12.817484 4.617921 46 Cd 9.910105 8.769120 8.798502 10.912659 4.534687 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.393689 0.000000 33 Cd 7.018683 3.690567 0.000000 34 Cd 8.095579 7.026425 4.424325 0.000000 35 Cd 4.056714 7.529931 9.518124 9.512986 0.000000 36 Cd 9.510559 9.520854 7.555111 4.062613 9.139923 37 Se 2.779992 6.892060 9.006739 9.001749 4.491027 38 Se 9.017362 9.016524 6.924736 2.777872 10.162763 39 Cd 4.058931 8.436290 10.833919 10.832300 3.330522 40 Se 5.542835 9.552294 11.926516 11.922176 2.682734 41 Cd 10.840336 10.827026 8.444664 4.039184 11.194382 42 Se 11.929276 11.927207 9.569616 5.539520 11.544365 43 Cd 7.513927 4.060323 4.043597 7.523838 9.128568 44 Se 6.904600 2.780471 2.775205 6.922171 10.158502 45 Se 9.543241 5.548682 5.533999 9.560917 11.519596 46 Cd 8.434950 4.060899 4.060886 8.467402 11.170492 36 37 38 39 40 36 Cd 0.000000 37 Se 10.146445 0.000000 38 Se 4.495902 9.072815 0.000000 39 Cd 11.178544 2.637458 10.961598 0.000000 40 Se 11.529808 5.001849 12.248729 2.550819 0.000000 41 Cd 3.324678 10.963678 2.636147 12.479830 13.358930 42 Se 2.683824 12.247315 5.004942 13.355682 13.775248 43 Cd 9.134993 10.135909 10.147406 11.162839 11.520154 44 Se 10.173161 9.071539 9.091803 10.951868 12.243295 45 Se 11.534151 12.228962 12.246250 13.324775 13.748115 46 Cd 11.197941 10.942713 10.973827 12.444488 13.327943 41 42 43 44 45 41 Cd 0.000000 42 Se 2.550157 0.000000 43 Cd 11.148813 11.515785 0.000000 44 Se 10.951627 12.252187 4.488084 0.000000 45 Se 13.316342 13.751003 2.686476 4.999473 0.000000 46 Cd 12.454408 13.349145 3.331158 2.636099 2.549668 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.171058 -0.031898 2.483545 2 6 0 -1.991346 -1.291986 7.242800 3 34 0 0.352793 0.042151 -2.188068 4 6 0 -1.951993 -0.525071 5.930760 5 48 0 -1.812861 1.604725 -2.531050 6 6 0 -2.610611 0.868739 6.039122 7 48 0 2.792845 1.167366 -2.000382 8 6 0 -4.082336 0.759071 6.371202 9 48 0 0.112784 -2.631229 -2.364407 10 8 0 -4.702917 1.497163 7.148782 11 1 0 -2.136410 1.491255 6.801194 12 34 0 -2.354471 1.552405 1.947540 13 8 0 -1.196679 -2.185553 7.586822 14 34 0 2.322664 1.123125 2.495435 15 8 0 -3.089280 -0.921630 8.001109 16 34 0 -0.401566 -2.744777 2.108088 17 8 0 -4.718100 -0.183893 5.570003 18 34 0 -1.677884 4.243796 -1.972898 19 1 0 -3.127192 -1.435893 8.836925 20 34 0 -4.294171 0.549758 -2.324546 21 1 0 -5.685518 -0.207688 5.744515 22 48 0 -4.008112 0.171968 0.338142 23 16 0 -0.157255 -0.420343 5.311083 24 48 0 -1.471392 3.756533 0.679045 25 34 0 4.916896 -0.336940 -1.271250 26 1 0 -2.507551 -1.118952 5.196283 27 34 0 3.036862 3.796337 -1.433556 28 34 0 -2.324314 -3.785968 -2.157123 29 1 0 -2.550674 1.369010 5.064947 30 34 0 2.174819 -4.226829 -1.645797 31 48 0 2.169882 3.413350 1.102536 32 48 0 3.990744 -0.582035 1.263353 33 48 0 1.884461 -3.598270 0.969775 34 48 0 -2.491141 -3.175494 0.469754 35 48 0 0.863481 5.303733 -2.240620 36 48 0 -4.397979 -2.134880 -2.963308 37 34 0 0.343555 5.187353 2.218691 38 34 0 -4.876212 -2.199322 1.506622 39 48 0 0.735222 7.165055 0.518257 40 34 0 1.078041 7.953877 -1.883183 41 48 0 -6.415770 -3.014792 -0.471771 42 34 0 -6.828221 -3.273607 -2.975009 43 48 0 4.637017 -3.002640 -1.931836 44 34 0 4.117567 -3.056151 2.525765 45 34 0 6.776657 -4.549573 -1.435758 46 48 0 5.908011 -4.146016 0.927164 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0092788 0.0091311 0.0066514 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5262.1850707649 Hartrees. Warning! Se atom 3 may be hypervalent but has no d functions. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 19998 LenP2D= 49293. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7525 S= 0.5013 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) = -1384.37567200 A.U. after 21 cycles Convg = 0.3123D-08 -V/T = 2.1931 = 0.0000 = 0.0000 = 0.5000 = 0.7525 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7525, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 19998 LenP2D= 49293. 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 0.000868073 0.001025639 0.003118954 2 6 -0.016563150 -0.005302738 -0.000293723 3 34 0.000627819 -0.000586441 0.003538487 4 6 -0.001312605 0.000996973 -0.000348375 5 48 -0.000270895 0.000394593 -0.002164855 6 6 -0.002164111 -0.001934766 0.002912689 7 48 -0.000626285 0.000483468 -0.002207720 8 6 0.016279767 0.003699295 -0.001545286 9 48 -0.000645200 0.000178495 -0.002258211 10 8 -0.003279212 -0.002837094 0.003225480 11 1 -0.000152431 0.000066711 0.000631263 12 34 0.000678582 0.000205804 -0.001922738 13 8 0.013426909 0.002111541 -0.000887308 14 34 -0.000434155 0.001000046 -0.000842013 15 8 -0.006949346 0.000932885 -0.000066577 16 34 -0.000585356 -0.000720738 -0.002005253 17 8 -0.002375899 0.001086366 -0.001071451 18 34 -0.000966876 -0.000152642 0.000211720 19 1 0.000441261 -0.001058545 -0.003009756 20 34 -0.001009342 -0.000041635 0.000253040 21 1 -0.000208149 0.000184053 -0.000312927 22 48 0.000043097 -0.001408727 0.000094029 23 16 0.002599235 -0.000838982 -0.001725799 24 48 0.000064796 0.001513856 0.000594064 25 34 0.000977452 -0.000876357 0.000021328 26 1 0.000160158 -0.000042513 0.001384746 27 34 0.000730098 -0.000923619 0.000006782 28 34 0.000532981 0.001024420 0.000341662 29 1 -0.000146725 0.001868185 0.000946845 30 34 0.001184796 0.000654664 0.000084139 31 48 0.001015076 0.000435208 0.000483404 32 48 -0.001213033 -0.000779608 0.000651746 33 48 -0.001903445 0.001002483 0.000619383 34 48 0.001273520 -0.000923242 0.000108529 35 48 -0.000114649 0.000209354 -0.000107238 36 48 -0.000160934 -0.000153798 -0.000163143 37 34 -0.000992316 -0.001794444 -0.000229167 38 34 -0.001176368 0.001894743 0.000144938 39 48 0.000314977 -0.000050085 0.001087308 40 34 -0.000141332 -0.000149064 -0.000468939 41 48 0.000537747 -0.000480296 0.001170212 42 34 -0.000198293 0.000318308 -0.000391148 43 48 -0.000887997 0.000162617 -0.000084049 44 34 0.002458626 -0.000097157 -0.000400045 45 34 0.000396355 0.000007429 -0.000236039 46 48 -0.000133221 -0.000304645 0.001111008 ------------------------------------------------------------------- Cartesian Forces: Max 0.016563150 RMS 0.002693362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016348602 RMS 0.001870459 Search for a local minimum. Step number 9 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.38D-03 DEPred=-6.64D-03 R= 5.09D-01 SS= 1.41D+00 RLast= 6.74D-01 DXNew= 4.1428D+00 2.0218D+00 Trust test= 5.09D-01 RLast= 6.74D-01 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00232 0.00245 0.00297 0.00348 Eigenvalues --- 0.00527 0.00674 0.00948 0.00957 0.01129 Eigenvalues --- 0.01176 0.01201 0.01284 0.01321 0.01400 Eigenvalues --- 0.01545 0.01779 0.01783 0.01808 0.02086 Eigenvalues --- 0.02087 0.02860 0.03017 0.03049 0.03430 Eigenvalues --- 0.03974 0.04149 0.04207 0.04230 0.04252 Eigenvalues --- 0.04332 0.04571 0.04733 0.04775 0.05066 Eigenvalues --- 0.05162 0.05238 0.05511 0.05972 0.06607 Eigenvalues --- 0.06647 0.07188 0.07376 0.07540 0.07546 Eigenvalues --- 0.07629 0.07896 0.07980 0.08077 0.08153 Eigenvalues --- 0.08195 0.08287 0.08494 0.08522 0.08539 Eigenvalues --- 0.08651 0.08742 0.08831 0.08945 0.08953 Eigenvalues --- 0.09017 0.09118 0.09176 0.09236 0.09277 Eigenvalues --- 0.09325 0.09345 0.09394 0.09478 0.09559 Eigenvalues --- 0.09609 0.09626 0.09651 0.09738 0.10056 Eigenvalues --- 0.10190 0.10333 0.10356 0.10480 0.10517 Eigenvalues --- 0.10556 0.10802 0.10839 0.11130 0.11155 Eigenvalues --- 0.11364 0.11748 0.11857 0.12252 0.12274 Eigenvalues --- 0.12446 0.12629 0.12643 0.12840 0.13065 Eigenvalues --- 0.13272 0.13332 0.13974 0.14084 0.14942 Eigenvalues --- 0.14984 0.15002 0.15235 0.15251 0.15266 Eigenvalues --- 0.15944 0.16088 0.17676 0.17723 0.18801 Eigenvalues --- 0.19584 0.19596 0.20944 0.22544 0.23978 Eigenvalues --- 0.24823 0.25233 0.26667 0.27075 0.27633 Eigenvalues --- 0.28678 0.28909 0.35497 0.37201 0.37265 Eigenvalues --- 0.37312 0.40905 0.41302 0.49222 0.55298 Eigenvalues --- 0.55666 0.64360 RFO step: Lambda=-4.88084546D-03 EMin= 2.25988651D-03 Quartic linear search produced a step of -0.23177. Iteration 1 RMS(Cart)= 0.05860562 RMS(Int)= 0.00148932 Iteration 2 RMS(Cart)= 0.00257263 RMS(Int)= 0.00020678 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00020674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.19747 0.00020 0.00521 -0.00707 -0.00192 5.19555 R2 5.19344 0.00046 0.00617 -0.00734 -0.00126 5.19217 R3 5.19376 0.00053 0.00846 -0.00874 -0.00036 5.19340 R4 5.39352 0.00009 -0.01818 0.03417 0.01599 5.40951 R5 2.87285 0.00864 0.00550 0.00900 0.01450 2.88735 R6 2.35141 -0.01332 -0.00477 -0.01060 -0.01537 2.33604 R7 2.61688 -0.00222 -0.00044 -0.00368 -0.00412 2.61276 R8 5.08801 -0.00057 0.00678 -0.01817 -0.01090 5.07711 R9 5.09006 -0.00040 0.00563 -0.01420 -0.00807 5.08199 R10 5.08321 -0.00036 0.00584 -0.01423 -0.00788 5.07533 R11 2.92036 0.00733 0.00561 0.00131 0.00692 2.92729 R12 3.59349 -0.00263 0.00314 -0.01016 -0.00702 3.58646 R13 2.07078 0.00071 0.00050 0.00130 0.00180 2.07257 R14 5.10382 -0.00049 0.00361 -0.01148 -0.00779 5.09603 R15 5.11013 -0.00057 0.00339 -0.01129 -0.00781 5.10232 R16 2.85860 0.00579 0.00417 0.00653 0.01069 2.86929 R17 2.06417 -0.00025 -0.00007 0.00028 0.00021 2.06438 R18 2.07258 0.00117 -0.00025 0.00498 0.00473 2.07731 R19 5.10792 -0.00072 0.00468 -0.01519 -0.01043 5.09749 R20 5.10307 -0.00041 0.00377 -0.01073 -0.00688 5.09619 R21 2.34092 -0.00528 0.00290 -0.02296 -0.02006 2.32086 R22 2.62889 -0.00185 0.00156 -0.00523 -0.00367 2.62522 R23 5.11129 -0.00062 0.00377 -0.01174 -0.00789 5.10340 R24 5.11077 -0.00077 0.00440 -0.01509 -0.01060 5.10017 R25 5.08132 0.00031 -0.00100 0.00712 0.00606 5.08738 R26 5.08722 0.00036 -0.00154 0.00787 0.00626 5.09349 R27 5.07371 0.00019 -0.00012 0.00369 0.00351 5.07722 R28 5.07351 0.00036 -0.00102 0.00790 0.00681 5.08033 R29 1.85587 0.00268 0.00053 0.00317 0.00370 1.85957 R30 5.08829 0.00069 -0.00233 0.01124 0.00885 5.09714 R31 5.08332 0.00035 -0.00147 0.00684 0.00530 5.08862 R32 1.85821 -0.00011 -0.00009 0.00094 0.00085 1.85905 R33 5.11026 -0.00033 0.00687 -0.01679 -0.00997 5.10028 R34 5.22798 -0.00062 0.00273 -0.00988 -0.00733 5.22065 R35 5.11081 -0.00050 0.00702 -0.01682 -0.00984 5.10097 R36 5.21854 -0.00056 0.00294 -0.01032 -0.00755 5.21099 R37 5.25805 -0.00095 0.00303 -0.01356 -0.01058 5.24747 R38 5.24779 -0.00119 0.00343 -0.01556 -0.01216 5.23563 R39 5.12044 -0.00056 0.00665 -0.01664 -0.01003 5.11041 R40 5.21669 -0.00043 0.00218 -0.00668 -0.00468 5.21201 R41 5.11627 -0.00047 0.00663 -0.01632 -0.00973 5.10654 R42 5.22576 -0.00073 0.00323 -0.01169 -0.00863 5.21713 R43 5.10611 -0.00052 0.00703 -0.01724 -0.01025 5.09586 R44 5.23564 -0.00063 0.00250 -0.01054 -0.00821 5.22743 R45 5.11296 -0.00036 0.00661 -0.01638 -0.00981 5.10316 R46 5.22429 -0.00038 0.00200 -0.00655 -0.00473 5.21956 R47 5.25342 -0.00077 0.00190 -0.01051 -0.00865 5.24477 R48 5.25433 -0.00089 0.00265 -0.01333 -0.01070 5.24363 R49 5.24438 -0.00140 0.00397 -0.01799 -0.01405 5.23033 R50 5.24942 -0.00095 0.00211 -0.01131 -0.00925 5.24016 R51 6.29377 -0.00036 -0.02211 0.03877 0.01670 6.31047 R52 5.06963 -0.00016 0.00307 -0.00685 -0.00378 5.06585 R53 6.28273 -0.00035 -0.02337 0.04130 0.01797 6.30070 R54 5.07169 -0.00021 0.00301 -0.00717 -0.00417 5.06752 R55 4.98407 0.00072 0.00188 0.00233 0.00423 4.98831 R56 4.98160 0.00096 0.00142 0.00600 0.00744 4.98904 R57 4.82035 -0.00030 -0.00434 0.00391 -0.00042 4.81993 R58 4.81910 -0.00034 -0.00372 0.00236 -0.00135 4.81775 R59 5.07670 -0.00041 0.00396 -0.01098 -0.00703 5.06967 R60 6.29498 -0.00047 -0.02146 0.03604 0.01462 6.30959 R61 4.98151 0.00097 -0.00023 0.00902 0.00882 4.99033 R62 4.81817 -0.00008 -0.00202 0.00031 -0.00169 4.81648 A1 2.07041 0.00019 -0.00226 0.00800 0.00568 2.07609 A2 2.06619 0.00013 -0.00259 0.00698 0.00424 2.07043 A3 1.84970 -0.00076 0.00173 -0.01779 -0.01605 1.83365 A4 2.08465 0.00003 -0.00250 0.00723 0.00467 2.08931 A5 1.61934 0.00126 0.00205 0.00140 0.00351 1.62285 A6 1.57220 -0.00149 0.01396 -0.04309 -0.02914 1.54305 A7 2.19487 -0.00043 0.00172 -0.00477 -0.00296 2.19191 A8 1.93714 0.00747 0.00072 0.01303 0.01384 1.95098 A9 2.14958 -0.00698 -0.00207 -0.00800 -0.00998 2.13960 A10 2.08872 0.00002 -0.00148 0.00601 0.00263 2.09135 A11 2.09055 0.00015 -0.00203 0.00752 0.00356 2.09411 A12 2.09506 -0.00004 -0.00166 0.00615 0.00259 2.09764 A13 1.96431 0.01635 0.02020 0.02123 0.04143 2.00574 A14 1.91076 -0.00514 -0.00503 -0.00405 -0.00884 1.90193 A15 1.86705 -0.00284 0.00070 0.00641 0.00720 1.87425 A16 1.95564 -0.00856 -0.00915 -0.02348 -0.03261 1.92303 A17 1.89624 -0.00309 -0.00187 -0.00509 -0.00708 1.88916 A18 1.86494 0.00291 -0.00654 0.00563 -0.00100 1.86394 A19 2.09504 0.00012 -0.00271 0.01160 0.00878 2.10382 A20 2.09661 -0.00001 -0.00227 0.01020 0.00779 2.10440 A21 1.99466 0.00018 0.00187 0.00046 0.00172 1.99638 A22 1.94405 0.01291 0.01235 0.01849 0.03080 1.97484 A23 1.95833 -0.00294 0.00046 -0.00750 -0.00715 1.95118 A24 1.90268 -0.00377 -0.00799 -0.00215 -0.01029 1.89239 A25 1.88654 -0.00303 0.00009 0.00534 0.00551 1.89205 A26 1.85587 -0.00435 -0.00395 -0.00076 -0.00477 1.85110 A27 1.91348 0.00108 -0.00153 -0.01346 -0.01506 1.89841 A28 2.09228 0.00000 -0.00260 0.01065 0.00792 2.10020 A29 2.09806 -0.00008 -0.00255 0.01026 0.00759 2.10566 A30 1.99784 0.00036 0.00175 0.00159 0.00275 2.00058 A31 2.19198 0.00251 0.00853 -0.00823 0.00035 2.19233 A32 1.94694 -0.00249 -0.00879 0.01148 0.00276 1.94970 A33 2.13701 0.00019 0.00181 0.00105 0.00293 2.13994 A34 2.09402 -0.00006 -0.00227 0.01011 0.00767 2.10168 A35 2.09544 0.00011 -0.00273 0.01164 0.00875 2.10419 A36 1.99846 0.00024 0.00159 0.00158 0.00255 2.00102 A37 1.88508 -0.00037 0.00352 -0.01271 -0.00916 1.87591 A38 1.87868 -0.00039 0.00295 -0.01189 -0.00894 1.86974 A39 1.91776 0.00019 0.00071 -0.00093 -0.00035 1.91740 A40 1.88033 -0.00038 0.00322 -0.01269 -0.00947 1.87087 A41 1.87010 -0.00024 0.00318 -0.01202 -0.00885 1.86125 A42 1.91669 0.00023 0.00106 -0.00234 -0.00141 1.91527 A43 1.93542 0.00323 0.00661 0.00025 0.00686 1.94228 A44 1.87489 -0.00038 0.00264 -0.01029 -0.00766 1.86723 A45 1.88220 -0.00035 0.00251 -0.00911 -0.00656 1.87564 A46 1.92972 0.00028 0.00003 0.00103 0.00092 1.93065 A47 1.94315 -0.00052 -0.00255 0.00907 0.00652 1.94967 A48 1.60122 0.00010 -0.00161 0.00280 0.00128 1.60250 A49 1.98262 0.00003 0.00232 -0.00209 0.00000 1.98262 A50 1.66473 0.00010 0.00091 0.00031 0.00126 1.66599 A51 1.60343 0.00000 -0.00160 0.00238 0.00087 1.60430 A52 1.97805 0.00009 0.00228 -0.00188 0.00017 1.97822 A53 1.66685 0.00015 0.00056 0.00137 0.00197 1.66882 A54 2.19273 -0.00012 0.00054 -0.00158 -0.00109 2.19164 A55 1.95847 -0.00014 0.00797 -0.01602 -0.00796 1.95051 A56 2.09382 0.00026 -0.00885 0.01776 0.00886 2.10268 A57 1.90262 -0.00291 0.00512 -0.01550 -0.01039 1.89224 A58 2.19515 -0.00031 0.00055 -0.00192 -0.00142 2.19373 A59 1.95519 -0.00005 0.00871 -0.01818 -0.00938 1.94581 A60 2.09529 0.00034 -0.00937 0.01945 0.01002 2.10531 A61 1.60488 -0.00001 -0.00142 0.00145 0.00012 1.60500 A62 1.97490 0.00027 0.00233 -0.00088 0.00121 1.97611 A63 1.67281 0.00006 0.00010 0.00159 0.00174 1.67456 A64 1.60077 0.00000 -0.00156 0.00204 0.00057 1.60134 A65 1.98057 0.00022 0.00230 -0.00141 0.00065 1.98122 A66 1.66977 0.00010 0.00004 0.00204 0.00214 1.67192 A67 1.60448 0.00006 -0.00167 0.00230 0.00072 1.60520 A68 1.97977 0.00013 0.00226 -0.00166 0.00035 1.98012 A69 1.67301 0.00008 0.00052 0.00107 0.00165 1.67466 A70 1.60879 0.00014 -0.00173 0.00271 0.00107 1.60986 A71 1.97176 0.00012 0.00253 -0.00186 0.00043 1.97220 A72 1.66366 0.00012 0.00087 0.00044 0.00136 1.66501 A73 2.19988 -0.00020 0.00039 -0.00050 -0.00016 2.19973 A74 1.95349 -0.00011 0.00797 -0.01700 -0.00894 1.94455 A75 2.09000 0.00031 -0.00832 0.01687 0.00849 2.09850 A76 2.19467 -0.00018 0.00024 -0.00017 0.00003 2.19470 A77 1.96614 -0.00023 0.00812 -0.01783 -0.00962 1.95651 A78 2.08243 0.00042 -0.00839 0.01777 0.00933 2.09175 A79 2.18148 -0.00043 0.00154 -0.00492 -0.00342 2.17806 A80 1.96515 0.00002 0.00782 -0.01620 -0.00829 1.95686 A81 2.09559 0.00038 -0.00936 0.01987 0.01045 2.10604 A82 2.18992 -0.00023 0.00115 -0.00335 -0.00224 2.18769 A83 1.96422 -0.00015 0.00794 -0.01681 -0.00879 1.95543 A84 2.08896 0.00036 -0.00890 0.01857 0.00961 2.09857 A85 2.07702 -0.00018 -0.00177 0.00100 -0.00095 2.07607 A86 1.66954 -0.00014 0.00394 -0.00871 -0.00473 1.66481 A87 2.02534 -0.00008 0.00240 -0.00471 -0.00218 2.02316 A88 1.66408 -0.00004 0.00330 -0.00648 -0.00315 1.66093 A89 2.02276 0.00010 0.00387 -0.00680 -0.00279 2.01997 A90 2.07590 -0.00014 -0.00172 0.00109 -0.00080 2.07510 A91 1.67776 -0.00017 0.00425 -0.00991 -0.00561 1.67215 A92 2.03479 -0.00011 0.00249 -0.00492 -0.00230 2.03249 A93 1.64934 -0.00003 0.00293 -0.00523 -0.00226 1.64708 A94 2.01104 0.00009 0.00390 -0.00706 -0.00302 2.00802 A95 1.44846 0.00006 0.00014 0.00288 0.00298 1.45145 A96 1.69709 -0.00036 0.00743 -0.01648 -0.00902 1.68807 A97 1.69319 -0.00032 0.00633 -0.01334 -0.00698 1.68621 A98 1.44533 0.00011 0.00044 0.00217 0.00256 1.44789 A99 1.70185 -0.00034 0.00705 -0.01585 -0.00877 1.69307 A100 1.68364 -0.00032 0.00622 -0.01326 -0.00700 1.67664 A101 1.69181 0.00015 -0.00336 0.00667 0.00336 1.69516 A102 2.60374 0.00018 0.00053 -0.00031 0.00026 2.60400 A103 1.69723 0.00009 -0.00300 0.00575 0.00279 1.70003 A104 2.61105 0.00011 0.00098 -0.00147 -0.00046 2.61059 A105 2.08649 -0.00033 -0.00170 -0.00017 -0.00204 2.08444 A106 2.01651 0.00018 0.00387 -0.00639 -0.00237 2.01414 A107 1.65829 -0.00002 0.00327 -0.00620 -0.00289 1.65540 A108 2.02111 -0.00001 0.00259 -0.00439 -0.00167 2.01944 A109 1.66998 -0.00015 0.00406 -0.00894 -0.00484 1.66514 A110 1.45308 0.00006 0.00019 0.00306 0.00321 1.45629 A111 1.69464 -0.00036 0.00621 -0.01322 -0.00699 1.68766 A112 1.69689 -0.00036 0.00751 -0.01694 -0.00939 1.68749 A113 1.69050 0.00016 -0.00322 0.00648 0.00331 1.69381 A114 2.60381 0.00015 0.00066 -0.00082 -0.00012 2.60369 D1 2.42285 0.00028 -0.00798 0.02662 0.01858 2.44143 D2 0.35303 0.00047 -0.01245 0.04104 0.02859 0.38162 D3 -0.34624 -0.00076 0.01140 -0.03894 -0.02751 -0.37375 D4 -2.41605 -0.00057 0.00692 -0.02453 -0.01750 -2.43356 D5 -2.07407 0.00142 -0.00537 0.02056 0.01513 -2.05894 D6 2.13930 0.00161 -0.00985 0.03497 0.02514 2.16444 D7 -0.35619 -0.00052 0.01220 -0.04106 -0.02886 -0.38505 D8 -2.41764 -0.00046 0.00747 -0.02537 -0.01783 -2.43547 D9 2.40888 0.00055 -0.00740 0.02516 0.01766 2.42654 D10 0.34744 0.00061 -0.01213 0.04085 0.02869 0.37612 D11 -2.27447 -0.00044 0.00955 -0.02313 -0.01363 -2.28810 D12 1.94727 -0.00038 0.00482 -0.00745 -0.00260 1.94467 D13 2.42298 0.00067 -0.00796 0.02830 0.02023 2.44321 D14 0.34264 0.00072 -0.01086 0.03760 0.02672 0.36936 D15 -0.34300 -0.00042 0.01151 -0.03798 -0.02645 -0.36945 D16 -2.42334 -0.00036 0.00861 -0.02868 -0.01995 -2.44329 D17 -1.97034 -0.00103 0.00151 -0.01546 -0.01401 -1.98435 D18 2.23251 -0.00097 -0.00139 -0.00617 -0.00751 2.22499 D19 0.61247 -0.00033 -0.00434 0.00104 -0.00315 0.60931 D20 2.72176 0.00016 -0.00559 0.00601 0.00050 2.72226 D21 -1.47604 0.00014 -0.00687 0.01086 0.00376 -1.47228 D22 -2.69637 0.00249 0.01798 -0.06837 -0.05034 -2.74672 D23 -0.50930 -0.00068 0.01679 -0.08663 -0.06982 -0.57911 D24 1.50543 -0.00139 0.00707 -0.07862 -0.07164 1.43379 D25 0.50449 0.00162 0.00294 -0.07313 -0.07012 0.43437 D26 2.69157 -0.00155 0.00175 -0.09138 -0.08960 2.60197 D27 -1.57689 -0.00226 -0.00797 -0.08338 -0.09142 -1.66831 D28 3.11388 0.00023 0.02061 -0.04398 -0.02334 3.09054 D29 0.02974 -0.00086 0.00604 -0.04869 -0.04268 -0.01294 D30 -0.31272 0.00076 -0.01774 0.10465 0.08696 -0.22576 D31 -2.96963 0.00004 -0.01126 0.05237 0.04102 -2.92861 D32 2.97141 -0.00024 0.01100 -0.05331 -0.04222 2.92918 D33 0.31449 -0.00096 0.01747 -0.10559 -0.08816 0.22633 D34 2.97378 -0.00009 0.01041 -0.05107 -0.04057 2.93321 D35 0.31161 -0.00086 0.01759 -0.10475 -0.08717 0.22444 D36 -0.31072 0.00092 -0.01846 0.10741 0.08896 -0.22176 D37 -2.97289 0.00016 -0.01128 0.05374 0.04236 -2.93053 D38 -0.31264 0.00097 -0.01768 0.10668 0.08904 -0.22360 D39 -2.97437 0.00023 -0.01041 0.05118 0.04067 -2.93370 D40 2.97200 -0.00004 0.01114 -0.05185 -0.04062 2.93139 D41 0.31028 -0.00078 0.01840 -0.10735 -0.08899 0.22129 D42 -1.09875 -0.00389 -0.00756 -0.08025 -0.08780 -1.18655 D43 1.01895 -0.00064 0.00223 -0.06542 -0.06330 0.95565 D44 -3.14126 -0.00382 -0.00474 -0.08884 -0.09360 3.04832 D45 3.02202 -0.00300 -0.00896 -0.07303 -0.08180 2.94021 D46 -1.14347 0.00025 0.00084 -0.05820 -0.05730 -1.20077 D47 0.97950 -0.00292 -0.00613 -0.08162 -0.08761 0.89190 D48 0.96554 0.00048 0.00514 -0.06275 -0.05763 0.90791 D49 3.08324 0.00373 0.01494 -0.04792 -0.03313 3.05011 D50 -1.07697 0.00056 0.00797 -0.07134 -0.06344 -1.14041 D51 2.72445 -0.00497 0.01666 -0.03866 -0.02214 2.70231 D52 -1.36666 0.00621 0.03240 -0.03112 0.00144 -1.36523 D53 0.70837 -0.00061 0.02158 -0.04716 -0.02560 0.68277 D54 -1.20917 -0.00040 0.00774 -0.05122 -0.04356 -1.25274 D55 0.47757 -0.00024 0.00820 -0.04981 -0.04161 0.43596 D56 1.47447 0.00023 0.00054 0.00053 0.00117 1.47564 D57 -3.12197 0.00039 0.00100 0.00194 0.00312 -3.11885 D58 1.20658 0.00055 -0.00762 0.05127 0.04373 1.25031 D59 -0.48308 0.00038 -0.00770 0.04889 0.04118 -0.44190 D60 -1.47662 -0.00012 -0.00028 -0.00093 -0.00130 -1.47792 D61 3.11691 -0.00029 -0.00037 -0.00331 -0.00385 3.11306 D62 2.44890 0.00084 -0.04366 0.07100 0.02748 2.47638 D63 -0.81989 0.00257 -0.00612 0.10886 0.10266 -0.71723 D64 0.28987 -0.00181 -0.05288 0.06466 0.01182 0.30169 D65 -2.97891 -0.00008 -0.01534 0.10252 0.08700 -2.89192 D66 -1.76353 0.00073 -0.04912 0.07807 0.02909 -1.73443 D67 1.25087 0.00246 -0.01158 0.11593 0.10427 1.35515 D68 -1.21825 -0.00046 0.00852 -0.05249 -0.04405 -1.26230 D69 0.47828 -0.00038 0.00821 -0.05020 -0.04198 0.43629 D70 1.47003 0.00015 0.00060 0.00037 0.00107 1.47109 D71 -3.11663 0.00024 0.00029 0.00265 0.00313 -3.11350 D72 1.21735 0.00048 -0.00829 0.05233 0.04411 1.26146 D73 -0.47455 0.00035 -0.00783 0.04931 0.04145 -0.43309 D74 -1.46930 -0.00016 -0.00033 -0.00082 -0.00124 -1.47054 D75 3.12199 -0.00029 0.00013 -0.00384 -0.00390 3.11809 D76 -3.07190 -0.00119 -0.00848 -0.04212 -0.05095 -3.12285 D77 -0.05284 0.00068 0.02751 -0.00647 0.02139 -0.03145 D78 -1.21743 -0.00051 0.00818 -0.05329 -0.04518 -1.26260 D79 0.47958 -0.00039 0.00819 -0.05124 -0.04303 0.43655 D80 1.46955 0.00017 0.00015 0.00177 0.00202 1.47157 D81 -3.11663 0.00029 0.00016 0.00382 0.00417 -3.11246 D82 1.21199 0.00037 -0.00773 0.05177 0.04412 1.25612 D83 -0.47597 0.00017 -0.00814 0.05029 0.04214 -0.43383 D84 -1.47458 -0.00026 0.00017 -0.00290 -0.00284 -1.47742 D85 3.12064 -0.00046 -0.00024 -0.00438 -0.00482 3.11582 D86 -1.80078 0.00039 -0.00453 0.01809 0.01367 -1.78711 D87 1.04494 0.00043 -0.00720 0.02144 0.01436 1.05931 D88 0.24394 -0.00020 0.00151 -0.00394 -0.00237 0.24158 D89 3.08966 -0.00015 -0.00117 -0.00060 -0.00167 3.08799 D90 1.80359 -0.00029 0.00515 -0.01921 -0.01414 1.78946 D91 -1.04456 -0.00028 0.00702 -0.01969 -0.01276 -1.05732 D92 -0.24511 0.00028 -0.00122 0.00329 0.00200 -0.24311 D93 -3.09327 0.00028 0.00066 0.00281 0.00337 -3.08989 D94 -1.78901 0.00018 -0.00537 0.01912 0.01384 -1.77517 D95 1.04962 0.00026 -0.00655 0.01936 0.01291 1.06252 D96 0.24219 -0.00019 0.00089 -0.00356 -0.00261 0.23958 D97 3.08082 -0.00012 -0.00029 -0.00332 -0.00355 3.07727 D98 1.79426 -0.00028 0.00558 -0.01956 -0.01407 1.78019 D99 -1.04293 -0.00040 0.00702 -0.02144 -0.01451 -1.05745 D100 -0.24338 0.00019 -0.00067 0.00345 0.00272 -0.24065 D101 -3.08057 0.00007 0.00076 0.00156 0.00227 -3.07829 D102 -1.80404 0.00023 -0.00434 0.01700 0.01273 -1.79131 D103 1.03206 0.00022 -0.00588 0.01578 0.00998 1.04204 D104 0.24558 -0.00025 0.00027 0.00061 0.00093 0.24651 D105 3.08167 -0.00027 -0.00127 -0.00062 -0.00182 3.07986 D106 1.79563 -0.00032 0.00479 -0.01897 -0.01428 1.78134 D107 -1.04231 -0.00032 0.00550 -0.01610 -0.01070 -1.05301 D108 -0.24948 0.00019 0.00009 -0.00181 -0.00178 -0.25126 D109 -3.08742 0.00019 0.00080 0.00106 0.00180 -3.08562 D110 -0.43092 -0.00012 0.00138 -0.00121 -0.00008 -0.43100 D111 2.39571 -0.00020 0.00227 -0.00675 -0.00473 2.39099 D112 -2.41881 -0.00017 -0.00084 0.00055 -0.00033 -2.41913 D113 0.40782 -0.00025 0.00006 -0.00499 -0.00497 0.40285 D114 -0.67214 -0.00011 0.00271 -0.00501 -0.00226 -0.67440 D115 -2.40561 0.00006 -0.00302 0.00735 0.00429 -2.40131 D116 3.06698 0.00012 -0.00651 0.01518 0.00864 3.07562 D117 0.97321 0.00005 0.00164 -0.00206 -0.00028 0.97292 D118 -0.76026 0.00021 -0.00409 0.01030 0.00627 -0.75399 D119 -1.57085 0.00028 -0.00757 0.01813 0.01061 -1.56024 D120 0.43144 0.00003 -0.00179 0.00225 0.00071 0.43215 D121 -2.39329 0.00005 -0.00169 0.00415 0.00271 -2.39057 D122 2.41515 0.00013 0.00036 0.00074 0.00113 2.41629 D123 -0.40957 0.00015 0.00046 0.00265 0.00314 -0.40643 D124 0.68214 0.00015 -0.00315 0.00665 0.00345 0.68559 D125 2.40305 0.00000 0.00233 -0.00490 -0.00254 2.40051 D126 -3.06664 -0.00009 0.00633 -0.01414 -0.00779 -3.07442 D127 -0.96600 0.00007 -0.00194 0.00368 0.00160 -0.96439 D128 0.75491 -0.00008 0.00354 -0.00787 -0.00438 0.75053 D129 1.56841 -0.00017 0.00754 -0.01711 -0.00963 1.55878 D130 -1.48698 -0.00040 0.00818 -0.01855 -0.01037 -1.49735 D131 3.12740 -0.00013 0.00257 -0.00716 -0.00456 3.12284 D132 1.37754 -0.00042 0.00723 -0.01866 -0.01141 1.36612 D133 -0.29127 -0.00015 0.00161 -0.00727 -0.00560 -0.29687 D134 1.49243 0.00035 -0.00757 0.01653 0.00897 1.50141 D135 -3.11135 0.00007 -0.00190 0.00515 0.00321 -3.10814 D136 -1.37460 0.00048 -0.00741 0.01964 0.01221 -1.36239 D137 0.30480 0.00020 -0.00175 0.00825 0.00645 0.31125 D138 -0.42850 0.00002 0.00107 -0.00124 -0.00043 -0.42893 D139 2.39029 0.00004 0.00225 -0.00506 -0.00306 2.38723 D140 -2.40969 -0.00025 -0.00111 -0.00067 -0.00181 -2.41149 D141 0.40910 -0.00023 0.00007 -0.00449 -0.00444 0.40466 D142 -0.68507 -0.00006 0.00329 -0.00559 -0.00225 -0.68731 D143 3.05656 0.00019 -0.00601 0.01449 0.00848 3.06505 D144 -2.42060 0.00019 -0.00302 0.00850 0.00545 -2.41515 D145 0.96685 -0.00001 0.00210 -0.00343 -0.00118 0.96567 D146 -1.57471 0.00024 -0.00720 0.01665 0.00955 -1.56516 D147 -0.76868 0.00024 -0.00421 0.01066 0.00651 -0.76217 D148 0.43178 -0.00006 -0.00125 0.00069 -0.00031 0.43147 D149 -2.38538 -0.00007 -0.00265 0.00598 0.00357 -2.38181 D150 2.41793 0.00017 0.00088 -0.00033 0.00059 2.41852 D151 -0.39923 0.00017 -0.00052 0.00496 0.00446 -0.39476 D152 0.66980 0.00012 -0.00293 0.00557 0.00258 0.67239 D153 2.40644 -0.00011 0.00318 -0.00809 -0.00488 2.40156 D154 -3.06847 -0.00018 0.00581 -0.01391 -0.00809 -3.07656 D155 -0.97703 0.00004 -0.00153 0.00260 0.00091 -0.97612 D156 0.75960 -0.00018 0.00458 -0.01105 -0.00655 0.75305 D157 1.56788 -0.00025 0.00721 -0.01687 -0.00976 1.55812 D158 -0.42608 0.00001 0.00052 0.00233 0.00259 -0.42349 D159 2.39200 -0.00009 0.00251 -0.00663 -0.00437 2.38764 D160 -2.41215 -0.00014 -0.00159 0.00362 0.00200 -2.41014 D161 0.40594 -0.00023 0.00041 -0.00534 -0.00495 0.40099 D162 -0.68146 -0.00016 0.00294 -0.00555 -0.00256 -0.68403 D163 -2.41893 0.00008 -0.00333 0.00871 0.00535 -2.41358 D164 3.05936 0.00014 -0.00600 0.01430 0.00830 3.06766 D165 0.97078 -0.00005 0.00164 -0.00278 -0.00099 0.96979 D166 -0.76669 0.00019 -0.00463 0.01148 0.00692 -0.75977 D167 -1.57158 0.00026 -0.00729 0.01708 0.00987 -1.56171 D168 0.43106 0.00010 -0.00113 -0.00016 -0.00102 0.43004 D169 -2.38390 0.00019 -0.00238 0.00733 0.00521 -2.37868 D170 2.40882 0.00024 0.00129 -0.00168 -0.00034 2.40848 D171 -0.40614 0.00033 0.00003 0.00581 0.00589 -0.40025 D172 0.68297 0.00012 -0.00328 0.00530 0.00198 0.68495 D173 -3.06018 -0.00006 0.00644 -0.01548 -0.00901 -3.06919 D174 2.41177 -0.00005 0.00257 -0.00723 -0.00461 2.40716 D175 -0.96883 -0.00010 -0.00209 0.00239 0.00016 -0.96867 D176 1.57121 -0.00029 0.00763 -0.01840 -0.01083 1.56038 D177 0.75998 -0.00027 0.00376 -0.01015 -0.00643 0.75355 D178 -1.49567 -0.00034 0.00799 -0.01797 -0.00998 -1.50565 D179 3.10375 -0.00002 0.00110 -0.00305 -0.00192 3.10182 D180 1.36437 -0.00037 0.00832 -0.02065 -0.01231 1.35206 D181 -0.31940 -0.00004 0.00143 -0.00572 -0.00425 -0.32365 D182 1.49068 0.00037 -0.00780 0.01855 0.01076 1.50144 D183 -3.10858 0.00005 -0.00078 0.00312 0.00232 -3.10625 D184 -1.36817 0.00037 -0.00784 0.01975 0.01188 -1.35629 D185 0.31575 0.00004 -0.00083 0.00432 0.00345 0.31920 D186 -1.47937 -0.00037 0.00683 -0.01439 -0.00758 -1.48694 D187 3.12240 -0.00005 0.00125 -0.00312 -0.00183 3.12057 D188 1.37351 -0.00054 0.00725 -0.01998 -0.01273 1.36079 D189 -0.30790 -0.00022 0.00167 -0.00871 -0.00698 -0.31489 D190 1.48878 0.00029 -0.00681 0.01345 0.00665 1.49542 D191 -3.10507 0.00000 -0.00029 -0.00088 -0.00120 -3.10627 D192 -1.36870 0.00040 -0.00780 0.01992 0.01210 -1.35660 D193 0.32063 0.00011 -0.00128 0.00559 0.00426 0.32489 D194 1.04243 -0.00007 -0.00095 0.00126 0.00019 1.04262 D195 -1.05040 0.00015 -0.00044 0.00277 0.00244 -1.04797 D196 -1.02770 0.00002 0.00107 -0.00230 -0.00111 -1.02880 D197 1.06282 -0.00015 0.00055 -0.00357 -0.00313 1.05969 D198 -0.72478 -0.00007 -0.00052 -0.00149 -0.00191 -0.72669 D199 -0.71735 -0.00001 0.00265 -0.00849 -0.00576 -0.72311 D200 0.73748 -0.00009 0.00135 -0.00190 -0.00062 0.73686 D201 0.74491 -0.00002 0.00452 -0.00890 -0.00447 0.74044 D202 0.70963 0.00009 0.00036 0.00202 0.00229 0.71192 D203 0.68664 0.00008 -0.00351 0.01249 0.00890 0.69554 D204 -0.74884 0.00005 -0.00172 0.00299 0.00135 -0.74749 D205 -0.77183 0.00005 -0.00559 0.01345 0.00796 -0.76387 D206 1.05721 -0.00021 0.00061 -0.00372 -0.00321 1.05400 D207 -1.04436 0.00015 0.00105 -0.00107 0.00010 -1.04426 D208 -0.74048 0.00010 -0.00158 0.00248 0.00098 -0.73950 D209 -0.75414 0.00004 -0.00487 0.01036 0.00558 -0.74856 D210 0.72661 0.00008 0.00036 0.00217 0.00245 0.72905 D211 0.71295 0.00002 -0.00293 0.01005 0.00704 0.72000 Item Value Threshold Converged? Maximum Force 0.016349 0.000450 NO RMS Force 0.001870 0.000300 NO Maximum Displacement 0.444075 0.001800 NO RMS Displacement 0.058770 0.001200 NO Predicted change in Energy=-3.479041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.064430 0.479339 -3.954556 2 6 0 -5.246068 -0.596961 -9.078991 3 34 0 -4.580051 -0.239024 0.724497 4 6 0 -4.573380 -0.199072 -7.766089 5 48 0 -1.905562 -0.252390 0.469088 6 6 0 -3.264387 0.614124 -7.923615 7 48 0 -5.865336 2.071803 1.214727 8 6 0 -2.126973 -0.195328 -8.520699 9 48 0 -5.959326 -2.534514 0.520633 10 8 0 -1.295613 0.222674 -9.322234 11 1 0 -3.412231 1.505895 -8.537027 12 34 0 -2.315765 0.419016 -3.969329 13 8 0 -6.441260 -0.880434 -9.217901 14 34 0 -6.339917 2.798746 -3.217891 15 8 0 -4.340456 -0.656590 -10.122032 16 34 0 -6.433466 -1.903082 -3.903784 17 8 0 -2.083930 -1.482647 -8.000266 18 34 0 -0.545085 2.057954 0.179915 19 1 0 -4.772312 -0.958114 -10.953251 20 34 0 -0.629189 -2.426187 -0.498197 21 1 0 -1.336704 -2.001646 -8.374556 22 48 0 -1.554040 -1.971409 -2.993020 23 16 0 -5.817005 0.761656 -6.701980 24 48 0 -1.469751 2.387640 -2.334176 25 34 0 -8.550839 2.208822 1.001028 26 1 0 -4.340091 -1.123541 -7.224043 27 34 0 -4.594678 4.435265 0.946120 28 34 0 -4.772726 -4.761893 -0.440634 29 1 0 -2.925522 0.923991 -6.924850 30 34 0 -8.648433 -2.504099 0.293048 31 48 0 -4.603164 4.227796 -1.748158 32 48 0 -8.435795 2.075366 -1.697536 33 48 0 -8.529467 -1.572036 -2.238684 34 48 0 -4.753762 -3.780355 -2.952196 35 48 0 -1.854797 4.251524 1.231163 36 48 0 -2.025583 -4.773167 -0.116383 37 34 0 -2.331447 4.872072 -3.206623 38 34 0 -2.503509 -4.067775 -4.546919 39 48 0 -1.149969 6.289209 -1.318811 40 34 0 -0.516301 6.572218 1.135557 41 48 0 -1.417202 -6.024439 -3.146398 42 34 0 -0.800578 -7.030856 -0.886629 43 48 0 -9.795624 -0.226836 1.354689 44 34 0 -10.216662 0.455422 -3.077337 45 34 0 -12.477545 -0.161026 1.342931 46 48 0 -11.983066 0.210889 -1.129600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.239394 0.000000 3 Se 4.758592 9.832603 0.000000 4 C 3.902455 1.527919 8.490683 0.000000 5 Cd 5.484752 10.121439 2.686690 8.656688 0.000000 6 C 4.360247 2.593970 8.789122 1.549053 8.546035 7 Cd 5.467987 10.652062 2.689276 9.353132 4.651630 8 C 5.471151 3.194018 9.565205 2.560148 8.992695 9 Cd 5.469137 9.819146 2.685747 8.720373 4.652285 10 O 6.563674 4.041913 10.580051 3.652836 9.821797 11 H 4.978215 2.842303 9.496545 2.202164 9.299018 12 Se 2.749366 5.977251 5.252810 4.460296 4.507616 13 O 5.607802 1.236179 10.135422 2.461907 10.714698 14 Se 2.747579 6.861475 5.278977 5.726576 6.524319 15 O 6.312863 1.382614 10.857207 2.411233 10.874921 16 Se 2.748230 5.467964 5.255970 4.613130 6.507589 17 O 5.394491 3.456473 9.159623 2.810652 8.560100 18 Se 6.325374 10.717983 4.674786 9.190229 2.696702 19 H 7.150758 1.966653 11.701446 3.282334 11.797718 20 Se 6.329286 9.914216 4.678458 8.563816 2.700030 21 H 6.291870 4.213371 9.819312 3.754408 9.032914 22 Cd 4.387887 7.249774 5.096845 5.919441 3.881338 23 S 2.862589 2.796782 7.594997 1.897875 8.231154 24 Cd 4.380521 8.286191 5.092034 6.769733 3.875304 25 Se 6.301109 10.972727 4.672856 9.923733 7.106351 26 H 3.712605 2.130473 8.001202 1.096759 8.116040 27 Se 6.315587 11.236123 4.679563 9.868137 5.425220 28 Se 6.316902 9.601663 4.674505 8.632576 5.420687 29 H 3.687179 3.512628 7.912178 2.164346 7.556091 30 Se 6.307782 10.151275 4.676371 9.320349 7.111083 31 Cd 4.374002 8.799587 5.105589 7.470847 5.680255 32 Cd 4.359765 8.473581 5.107780 7.544446 7.263378 33 Cd 4.377081 7.649921 5.114221 6.934542 7.276649 34 Cd 4.387053 6.921993 5.107766 6.002641 5.680138 35 Cd 7.170970 11.887296 5.277190 10.399474 4.568213 36 Cd 7.180179 10.399065 5.271701 9.269931 4.560110 37 Se 5.227303 8.537567 6.828852 7.178544 6.320786 38 Se 5.252186 6.333077 6.838068 5.441902 6.330484 39 Cd 7.484968 11.154272 7.652345 9.766521 6.823490 40 Se 9.149749 13.345592 7.942043 11.897461 6.996392 41 Cd 7.500301 8.905807 7.645814 8.076999 6.828382 42 Se 9.164913 11.325731 7.937828 10.403571 7.000469 43 Cd 7.146395 11.388466 5.253522 10.510053 7.939649 44 Se 5.226431 7.863471 6.834294 7.366097 9.063802 45 Se 9.133877 12.692548 7.922055 12.060328 10.608429 46 Cd 7.477965 10.451439 7.644915 9.955626 10.214036 6 7 8 9 10 6 C 0.000000 7 Cd 9.612443 0.000000 8 C 1.518365 10.672102 0.000000 9 Cd 9.406484 4.659265 10.094771 0.000000 10 O 2.446515 11.633107 1.228146 11.235405 0.000000 11 H 1.092424 10.071479 2.132209 10.239815 2.596782 12 Se 4.071157 6.496584 4.596524 6.492968 5.452783 13 O 3.741845 10.857583 4.423634 9.889756 5.263593 14 Se 6.031194 4.516832 7.404941 6.524191 8.327313 15 O 2.757839 11.759740 2.770656 10.927656 3.268616 16 Se 5.704246 6.505509 6.540505 4.494328 7.763759 17 O 2.407446 10.575880 1.389205 9.419705 2.297207 18 Se 8.668705 5.419972 9.125806 7.107802 9.706821 19 H 3.731550 12.587088 3.673822 11.642339 4.017700 20 Se 8.445389 7.112191 8.460534 5.427717 9.237111 21 H 3.280482 11.360275 1.977035 10.038773 2.418136 22 Cd 5.824176 7.255341 5.834205 5.662984 6.703710 23 S 2.833729 8.024530 4.223730 7.940474 5.253495 24 Cd 6.132529 5.658236 6.736226 7.248022 7.317810 25 Se 10.494708 2.697474 11.734960 5.426413 12.773129 26 H 2.160097 9.151471 2.727781 8.036962 3.934914 27 Se 9.748999 2.696790 10.823707 7.114852 11.578809 28 Se 9.336576 7.115716 9.650958 2.700606 10.761925 29 H 1.099263 8.729988 2.106489 8.752167 2.982599 30 Se 10.306542 5.434519 11.204553 2.698892 12.407775 31 Cd 7.279232 3.875574 8.459484 7.260539 9.184090 32 Cd 8.224522 3.884398 9.566235 5.683676 10.608991 33 Cd 8.051013 5.683414 9.074744 3.891763 10.282330 34 Cd 6.800345 7.269566 7.124652 3.881500 8.280122 35 Cd 9.951261 4.564633 10.721352 7.962557 11.310106 36 Cd 9.566106 7.960475 9.570758 4.570743 10.499474 37 Se 6.422656 6.314920 7.345730 9.050495 7.751808 38 Se 5.822473 9.066028 5.561345 6.322471 6.532274 39 Cd 8.961071 6.814691 9.740173 10.216240 10.043846 40 Se 11.185681 6.990865 11.901144 10.627193 12.259258 41 Cd 8.384772 10.215402 7.960240 6.801293 8.785338 42 Se 10.678728 10.626658 10.332608 6.986427 11.136345 43 Cd 11.377663 4.555271 12.503300 4.553923 13.654630 44 Se 8.476186 6.322067 9.772243 6.325346 10.892108 45 Se 13.090150 6.980205 14.297787 6.985470 15.457314 46 Cd 11.060588 6.810689 12.326229 6.822459 13.466292 11 12 13 14 15 11 H 0.000000 12 Se 4.821556 0.000000 13 O 3.915760 6.801160 0.000000 14 Se 6.207738 4.735142 7.038945 0.000000 15 O 2.837284 6.565977 2.298029 7.975234 0.000000 16 Se 6.497378 4.727779 5.411627 4.752514 6.678401 17 O 3.314194 4.463017 4.564167 7.701614 3.205647 18 Se 9.192953 4.799756 11.476844 6.758249 11.309452 19 H 3.709353 7.530357 2.408913 8.741120 0.984044 20 Se 9.371734 4.794631 10.592581 8.204211 10.465333 21 H 4.078855 5.120956 5.293850 8.641013 3.726309 22 Cd 6.802980 2.692125 7.989011 6.760884 7.766317 23 S 3.115161 4.454601 3.068551 4.069650 3.986022 24 Cd 6.559426 2.695357 9.098455 4.966737 8.840757 25 Se 10.856975 8.172148 10.882111 4.799528 12.233576 26 H 3.082010 4.131651 2.906799 5.952553 2.935368 27 Se 9.995472 6.744282 11.617824 4.802399 12.185877 28 Se 10.328974 6.732769 9.741157 8.205638 10.524725 29 H 1.781745 3.059723 4.568857 5.377205 3.836959 30 Se 11.021256 8.174053 9.897780 6.765804 11.421289 31 Cd 7.410521 4.967152 9.234158 2.686747 9.697835 32 Cd 8.505242 6.734932 8.322909 2.688394 9.757434 33 Cd 8.679222 6.750520 7.317677 4.985651 8.974020 34 Cd 7.806055 4.961160 7.107479 6.772817 7.831685 35 Cd 10.265555 6.476552 12.512217 6.482356 12.615987 36 Cd 10.595124 6.472107 10.839243 9.250226 11.064260 37 Se 6.396284 4.517927 9.279943 4.512941 9.078827 38 Se 6.914662 4.527710 6.890799 7.977058 6.789142 39 Cd 8.949892 6.545494 11.907862 6.536467 11.658475 40 Se 11.296589 8.195110 14.065606 8.191832 13.914494 41 Cd 9.473382 6.557649 9.410903 10.103803 9.274626 42 Se 11.756932 8.203623 11.792162 11.521290 11.766677 43 Cd 11.899417 9.203836 11.111193 6.481092 12.714507 44 Se 8.787035 7.951172 7.331077 4.532116 9.240893 45 Se 13.511925 11.481216 12.185461 8.199502 14.067807 46 Cd 11.402027 10.077901 9.865252 6.550045 11.833251 16 17 18 19 20 16 Se 0.000000 17 O 5.989690 0.000000 18 Se 8.187762 9.045400 0.000000 19 H 7.303929 4.027736 12.284686 0.000000 20 Se 6.749911 7.699843 4.535904 11.341467 0.000000 21 H 6.780450 0.983769 9.501894 4.420637 7.919460 22 Cd 4.964167 5.058872 5.226976 8.645769 2.699318 23 S 3.912896 4.545139 8.765502 4.703434 8.692682 24 Cd 6.746291 6.889188 2.698954 9.817812 5.220182 25 Se 6.741529 11.682087 8.049166 12.931030 9.299652 26 H 4.001752 2.412829 8.907445 3.757815 7.791322 27 Se 8.190077 11.016503 4.757928 13.065800 8.055475 28 Se 4.787929 8.667821 8.047878 11.179618 4.756862 29 H 5.424468 2.767075 7.578261 4.814663 7.602546 30 Se 4.783378 10.626153 9.299966 11.995567 8.058562 31 Cd 6.751622 8.834283 4.989357 10.566741 7.850501 32 Cd 4.970403 9.629645 8.111007 10.406314 9.090957 33 Cd 2.697290 8.645737 9.098176 9.509827 8.134695 34 Cd 2.692783 6.155524 7.849136 8.484237 4.986781 35 Cd 9.230984 10.869798 2.762647 13.568794 7.006042 36 Cd 6.481606 8.543216 6.995990 11.812572 2.757537 37 Se 7.950805 7.963838 4.751735 9.997956 7.968553 38 Se 4.532557 4.334114 7.981412 7.473858 4.753950 39 Cd 10.085191 10.291544 4.529413 12.588388 8.769421 40 Se 11.499501 12.280129 4.614397 14.864684 9.146212 41 Cd 6.536216 6.680752 8.783509 9.892996 4.536668 42 Se 8.193089 9.112269 9.154739 12.409260 4.624200 43 Cd 6.462620 12.188621 9.600668 13.313671 9.606969 44 Se 4.534107 9.702199 10.330401 9.678277 10.338049 45 Se 8.191073 14.038135 12.192624 14.532793 12.202632 46 Cd 6.554619 12.168278 11.659926 12.241963 11.673190 21 22 23 24 25 21 H 0.000000 22 Cd 5.386008 0.000000 23 S 5.523264 6.276855 0.000000 24 Cd 7.467913 4.409364 6.373395 0.000000 25 Se 12.556806 9.076450 8.300872 7.829264 0.000000 26 H 3.333930 5.136391 2.451079 6.669186 9.822771 27 Se 11.786569 8.112199 8.572218 4.971748 4.539963 28 Se 9.075920 4.966026 8.414545 8.100060 8.058747 29 H 3.631163 5.071843 2.904600 5.033470 9.803801 30 Se 11.350824 7.836607 8.222686 9.075511 4.766800 31 Cd 9.663585 7.019757 6.166676 3.680743 5.217127 32 Cd 10.564172 8.087844 5.798997 7.002043 2.704310 33 Cd 9.464108 7.027454 5.720541 8.094922 4.979064 34 Cd 6.651472 3.675891 5.985084 7.015044 8.118868 35 Cd 11.473465 7.527222 9.529588 4.041530 7.004467 36 Cd 8.738037 4.043172 9.401023 7.516961 9.621629 37 Se 8.657080 6.890806 6.423563 2.770575 7.967312 38 Se 4.503458 2.776841 6.240749 6.901976 10.331776 39 Cd 10.888374 8.438250 9.017405 4.044189 8.763794 40 Se 12.830684 9.545450 11.103473 5.518950 9.143912 41 Cd 6.597195 4.058239 8.834677 8.451364 11.656608 42 Se 9.036007 5.531961 10.941028 9.552552 12.206615 43 Cd 13.013897 9.479969 9.039715 9.474354 2.758079 44 Se 10.627858 8.996534 5.708660 8.988560 4.741566 45 Se 14.897509 11.891212 10.484976 11.882270 4.599141 46 Cd 13.066358 10.816623 8.329169 10.803659 4.506828 26 27 28 29 30 26 H 0.000000 27 Se 9.885175 0.000000 28 Se 7.709696 9.302822 0.000000 29 H 2.506574 8.778797 8.819665 0.000000 30 Se 8.773506 8.063138 4.545000 9.828609 0.000000 31 Cd 7.661027 2.702267 9.085861 6.366141 8.114748 32 Cd 7.586177 5.226110 7.857862 7.682030 4.997913 33 Cd 6.527314 7.855775 5.246072 7.719748 2.700474 34 Cd 5.047619 9.094976 2.696613 6.423030 5.227705 35 Cd 10.322718 2.760789 9.620338 8.873526 9.626629 36 Cd 8.318386 9.618959 2.766236 8.923156 7.012735 37 Se 7.491440 4.749557 10.316192 5.455774 10.322786 38 Se 4.382755 10.336738 4.742649 5.545303 7.976870 39 Cd 9.999875 4.520292 11.662865 7.960265 11.668218 40 Se 11.988703 4.608212 12.209161 10.132964 12.215602 41 Cd 7.013507 11.672637 4.491628 8.051858 8.747188 42 Se 9.358811 12.215813 4.596201 10.210538 9.136301 43 Cd 10.205957 6.996567 7.001388 10.820050 2.762075 44 Se 7.363584 7.977096 7.988054 8.257338 4.751589 45 Se 11.854857 9.133616 9.149498 12.679692 4.610243 46 Cd 9.866002 8.760265 8.785911 10.776480 4.529333 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.395973 0.000000 33 Cd 7.021006 3.688517 0.000000 34 Cd 8.099560 7.030008 4.431898 0.000000 35 Cd 4.053448 7.524791 9.513407 9.508710 0.000000 36 Cd 9.503891 9.512795 7.553271 4.058382 9.126340 37 Se 2.775412 6.882004 8.993269 8.988706 4.506243 38 Se 9.003228 9.002732 6.918731 2.772975 10.149768 39 Cd 4.044542 8.425151 10.821383 10.819029 3.339358 40 Se 5.524000 9.537636 11.913237 11.909726 2.680734 41 Cd 10.826530 10.815115 8.439915 4.025700 11.178102 42 Se 11.914660 11.911230 9.558373 5.519057 11.527728 43 Cd 7.512193 4.057752 4.040427 7.523107 9.117439 44 Se 6.892668 2.774807 2.767769 6.913808 10.143685 45 Se 9.530082 5.530066 5.514184 9.550103 11.503297 46 Cd 8.425028 4.047463 4.041810 8.456637 11.157139 36 37 38 39 40 36 Cd 0.000000 37 Se 10.132806 0.000000 38 Se 4.511722 9.041397 0.000000 39 Cd 11.161930 2.639698 10.932515 0.000000 40 Se 11.513602 5.003977 12.224933 2.550598 0.000000 41 Cd 3.334187 10.934963 2.640086 12.451403 13.335012 42 Se 2.681618 12.223159 5.007748 13.331653 13.755496 43 Cd 9.121771 10.125136 10.136900 11.151403 11.505694 44 Se 10.158698 9.038812 9.061551 10.923846 12.217229 45 Se 11.517158 12.205483 12.224337 13.304299 13.727744 46 Cd 11.181184 10.917619 10.947467 12.423275 13.307297 41 42 43 44 45 41 Cd 0.000000 42 Se 2.549442 0.000000 43 Cd 11.138669 11.499089 0.000000 44 Se 10.928122 12.227272 4.503954 0.000000 45 Se 13.299055 13.730151 2.682754 5.003036 0.000000 46 Cd 12.433192 13.324786 3.338892 2.640768 2.548773 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.161780 -0.032486 2.454911 2 6 0 -2.038243 -1.411634 7.148321 3 34 0 0.362909 0.049634 -2.273953 4 6 0 -1.982530 -0.590145 5.861235 5 48 0 -1.818739 1.599432 -2.512364 6 6 0 -2.607258 0.823774 5.961791 7 48 0 2.784507 1.183772 -1.987947 8 6 0 -4.114265 0.798837 6.145474 9 48 0 0.124853 -2.624388 -2.352515 10 8 0 -4.760512 1.561965 6.858456 11 1 0 -2.169828 1.403362 6.777955 12 34 0 -2.360708 1.542618 1.962191 13 8 0 -1.293330 -2.356688 7.431368 14 34 0 2.325407 1.133946 2.505217 15 8 0 -3.073494 -1.007220 7.970711 16 34 0 -0.384988 -2.749966 2.111035 17 8 0 -4.713298 -0.167592 5.347309 18 34 0 -1.694879 4.235022 -1.955115 19 1 0 -3.131437 -1.570668 8.775391 20 34 0 -4.290479 0.532045 -2.309016 21 1 0 -5.691287 -0.172293 5.453682 22 48 0 -4.006461 0.151845 0.348256 23 16 0 -0.178633 -0.469391 5.283912 24 48 0 -1.485358 3.752991 0.692167 25 34 0 4.912500 -0.310619 -1.270448 26 1 0 -2.525041 -1.151153 5.090630 27 34 0 3.014018 3.810546 -1.422208 28 34 0 -2.304166 -3.787368 -2.150986 29 1 0 -2.424970 1.352290 5.015312 30 34 0 2.193023 -4.207584 -1.645282 31 48 0 2.156675 3.424555 1.111213 32 48 0 3.997639 -0.564527 1.261716 33 48 0 1.909145 -3.590632 0.968402 34 48 0 -2.476505 -3.188209 0.472567 35 48 0 0.837344 5.305257 -2.228363 36 48 0 -4.380525 -2.146809 -2.956816 37 34 0 0.319754 5.168395 2.245963 38 34 0 -4.848301 -2.215747 1.530061 39 48 0 0.697437 7.154503 0.548691 40 34 0 1.038051 7.951570 -1.850105 41 48 0 -6.392055 -3.032732 -0.449689 42 34 0 -6.803317 -3.296214 -2.951907 43 48 0 4.646488 -2.973280 -1.938636 44 34 0 4.120802 -3.027279 2.534209 45 34 0 6.788575 -4.506640 -1.431248 46 48 0 5.916932 -4.112631 0.931216 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0093354 0.0091857 0.0066647 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5275.7233613121 Hartrees. Warning! Se atom 3 may be hypervalent but has no d functions. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20060 LenP2D= 49535. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7524 S= 0.5012 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) = -1384.37908198 A.U. after 18 cycles Convg = 0.5608D-08 -V/T = 2.1931 = 0.0000 = 0.0000 = 0.5000 = 0.7524 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7524, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20060 LenP2D= 49535. 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 0.000556824 0.001271222 0.002158166 2 6 -0.002779810 -0.000772185 0.001456383 3 34 0.000510781 -0.000551798 0.003338752 4 6 0.000965655 -0.000448231 -0.001190097 5 48 -0.000264076 0.000346626 -0.001650214 6 6 -0.001255298 -0.001558137 0.002749987 7 48 -0.000370775 0.000327519 -0.001700463 8 6 -0.004376428 -0.001954183 0.002294500 9 48 -0.000418326 0.000218272 -0.001732869 10 8 0.007514271 0.003210579 -0.005406329 11 1 0.000724591 -0.000393970 -0.000404799 12 34 0.000775482 0.000150535 -0.000903564 13 8 0.001269930 -0.000365883 -0.000066485 14 34 -0.000431459 0.000722101 -0.000219916 15 8 0.000476686 0.000425626 0.000489343 16 34 -0.000604788 -0.000708415 -0.001315120 17 8 -0.001850756 -0.000279149 0.000507503 18 34 -0.000457250 -0.000131839 0.000381434 19 1 0.000129374 0.000043642 -0.000719336 20 34 -0.000495218 -0.000128421 0.000371607 21 1 -0.000074946 0.000722298 0.000163896 22 48 -0.000062326 -0.000697558 -0.000388644 23 16 -0.000005105 -0.000473645 -0.000164404 24 48 -0.000040078 0.000947111 -0.000032018 25 34 0.000558486 -0.000605206 0.000289938 26 1 -0.000797709 -0.000030143 0.000011410 27 34 0.000482853 -0.000561595 0.000286205 28 34 0.000337395 0.000548739 0.000501562 29 1 -0.000097441 0.000714812 -0.000202579 30 34 0.000738660 0.000326411 0.000284095 31 48 0.000570594 0.000257341 -0.000014157 32 48 -0.000671626 -0.000395615 0.000067622 33 48 -0.001259081 0.000735013 -0.000072717 34 48 0.000755755 -0.000521070 -0.000353383 35 48 0.000005220 0.000397297 -0.000183824 36 48 -0.000100308 -0.000297321 -0.000305721 37 34 -0.000535572 -0.001005547 -0.000067548 38 34 -0.000565867 0.000918240 0.000193612 39 48 0.000191660 -0.000136868 0.000953236 40 34 0.000050683 0.000098698 -0.000381125 41 48 0.000279318 -0.000194101 0.000946116 42 34 0.000038984 -0.000011344 -0.000325427 43 48 -0.000814152 0.000189663 -0.000196476 44 34 0.001273982 -0.000115121 -0.000048710 45 34 -0.000088228 -0.000038255 -0.000036711 46 48 0.000209441 -0.000196142 0.000637271 ------------------------------------------------------------------- Cartesian Forces: Max 0.007514271 RMS 0.001227453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009707426 RMS 0.000648764 Search for a local minimum. Step number 10 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -3.41D-03 DEPred=-3.48D-03 R= 9.80D-01 SS= 1.41D+00 RLast= 4.74D-01 DXNew= 4.1428D+00 1.4210D+00 Trust test= 9.80D-01 RLast= 4.74D-01 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00231 0.00268 0.00293 0.00300 Eigenvalues --- 0.00514 0.00673 0.00930 0.00938 0.01130 Eigenvalues --- 0.01171 0.01197 0.01281 0.01312 0.01405 Eigenvalues --- 0.01551 0.01732 0.01740 0.01822 0.02077 Eigenvalues --- 0.02080 0.02823 0.03034 0.03076 0.03331 Eigenvalues --- 0.03999 0.04078 0.04115 0.04232 0.04255 Eigenvalues --- 0.04299 0.04593 0.04747 0.04789 0.05041 Eigenvalues --- 0.05196 0.05273 0.05477 0.05808 0.06580 Eigenvalues --- 0.06626 0.07198 0.07393 0.07556 0.07557 Eigenvalues --- 0.07606 0.07888 0.07983 0.08142 0.08187 Eigenvalues --- 0.08278 0.08291 0.08482 0.08516 0.08532 Eigenvalues --- 0.08653 0.08741 0.08829 0.08949 0.08950 Eigenvalues --- 0.08986 0.09119 0.09218 0.09282 0.09320 Eigenvalues --- 0.09342 0.09367 0.09464 0.09507 0.09563 Eigenvalues --- 0.09617 0.09635 0.09655 0.09737 0.10064 Eigenvalues --- 0.10196 0.10325 0.10361 0.10493 0.10511 Eigenvalues --- 0.10566 0.10783 0.10837 0.11126 0.11144 Eigenvalues --- 0.11392 0.11776 0.11867 0.12263 0.12293 Eigenvalues --- 0.12476 0.12665 0.12853 0.12912 0.13049 Eigenvalues --- 0.13305 0.13344 0.13967 0.14066 0.14960 Eigenvalues --- 0.15007 0.15097 0.15209 0.15289 0.15312 Eigenvalues --- 0.15972 0.16051 0.17733 0.17778 0.18820 Eigenvalues --- 0.19613 0.19625 0.20471 0.22228 0.24272 Eigenvalues --- 0.24887 0.25229 0.26643 0.27110 0.27610 Eigenvalues --- 0.28680 0.28941 0.36855 0.37200 0.37275 Eigenvalues --- 0.37340 0.40928 0.41282 0.44937 0.55299 Eigenvalues --- 0.55483 0.70522 RFO step: Lambda=-2.99192342D-03 EMin= 2.24494161D-03 Quartic linear search produced a step of 0.35625. Iteration 1 RMS(Cart)= 0.05563193 RMS(Int)= 0.00215173 Iteration 2 RMS(Cart)= 0.00269676 RMS(Int)= 0.00113286 Iteration 3 RMS(Cart)= 0.00000890 RMS(Int)= 0.00113285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.19555 0.00044 -0.00068 0.00421 0.00262 5.19817 R2 5.19217 0.00054 -0.00045 0.00481 0.00340 5.19558 R3 5.19340 0.00063 -0.00013 0.00714 0.00610 5.19950 R4 5.40951 0.00038 0.00570 0.01423 0.01993 5.42943 R5 2.88735 -0.00042 0.00516 -0.00501 0.00015 2.88750 R6 2.33604 -0.00114 -0.00548 -0.00306 -0.00854 2.32750 R7 2.61276 0.00055 -0.00147 0.00189 0.00042 2.61319 R8 5.07711 -0.00024 -0.00388 -0.00239 -0.00335 5.07376 R9 5.08199 -0.00018 -0.00287 -0.00123 -0.00119 5.08080 R10 5.07533 -0.00009 -0.00281 -0.00073 -0.00061 5.07472 R11 2.92729 0.00076 0.00247 0.00024 0.00271 2.92999 R12 3.58646 0.00044 -0.00250 -0.00033 -0.00283 3.58364 R13 2.07257 -0.00014 0.00064 -0.00102 -0.00038 2.07220 R14 5.09603 -0.00007 -0.00277 -0.00322 -0.00549 5.09054 R15 5.10232 -0.00015 -0.00278 -0.00304 -0.00532 5.09699 R16 2.86929 0.00097 0.00381 0.00148 0.00529 2.87458 R17 2.06438 -0.00019 0.00008 -0.00086 -0.00078 2.06360 R18 2.07731 -0.00001 0.00169 -0.00014 0.00155 2.07885 R19 5.09749 -0.00021 -0.00372 -0.00394 -0.00719 5.09030 R20 5.09619 -0.00004 -0.00245 -0.00198 -0.00394 5.09226 R21 2.32086 0.00971 -0.00715 0.01941 0.01226 2.33312 R22 2.62522 -0.00022 -0.00131 -0.00280 -0.00411 2.62111 R23 5.10340 -0.00019 -0.00281 -0.00297 -0.00527 5.09814 R24 5.10017 -0.00025 -0.00378 -0.00443 -0.00768 5.09249 R25 5.08738 0.00020 0.00216 0.00526 0.00706 5.09444 R26 5.09349 0.00023 0.00223 0.00471 0.00660 5.10009 R27 5.07722 0.00022 0.00125 0.00339 0.00431 5.08152 R28 5.08033 0.00020 0.00243 0.00435 0.00644 5.08677 R29 1.85957 0.00054 0.00132 0.00078 0.00210 1.86167 R30 5.09714 0.00048 0.00315 0.00664 0.00944 5.10658 R31 5.08862 0.00033 0.00189 0.00483 0.00635 5.09497 R32 1.85905 -0.00050 0.00030 -0.00114 -0.00084 1.85821 R33 5.10028 0.00012 -0.00355 -0.00273 -0.00640 5.09388 R34 5.22065 -0.00022 -0.00261 -0.00482 -0.00850 5.21214 R35 5.10097 -0.00005 -0.00351 -0.00253 -0.00617 5.09480 R36 5.21099 -0.00015 -0.00269 -0.00511 -0.00885 5.20214 R37 5.24747 -0.00047 -0.00377 -0.00664 -0.01039 5.23708 R38 5.23563 -0.00071 -0.00433 -0.00851 -0.01277 5.22285 R39 5.11041 -0.00014 -0.00357 -0.00339 -0.00710 5.10330 R40 5.21201 -0.00013 -0.00167 -0.00327 -0.00600 5.20601 R41 5.10654 0.00002 -0.00347 -0.00305 -0.00663 5.09991 R42 5.21713 -0.00029 -0.00307 -0.00546 -0.00960 5.20753 R43 5.09586 -0.00001 -0.00365 -0.00380 -0.00758 5.08828 R44 5.22743 -0.00023 -0.00293 -0.00563 -0.00960 5.21783 R45 5.10316 0.00007 -0.00349 -0.00364 -0.00725 5.09591 R46 5.21956 -0.00007 -0.00168 -0.00294 -0.00568 5.21389 R47 5.24477 -0.00039 -0.00308 -0.00587 -0.00891 5.23586 R48 5.24363 -0.00043 -0.00381 -0.00719 -0.01097 5.23266 R49 5.23033 -0.00088 -0.00501 -0.01065 -0.01560 5.21473 R50 5.24016 -0.00051 -0.00330 -0.00615 -0.00944 5.23072 R51 6.31047 -0.00042 0.00595 0.00963 0.01559 6.32606 R52 5.06585 0.00013 -0.00135 0.00024 -0.00113 5.06473 R53 6.30070 -0.00044 0.00640 0.01022 0.01664 6.31734 R54 5.06752 0.00013 -0.00149 0.00010 -0.00140 5.06613 R55 4.98831 0.00051 0.00151 0.00420 0.00574 4.99405 R56 4.98904 0.00055 0.00265 0.00593 0.00862 4.99766 R57 4.81993 -0.00027 -0.00015 -0.00279 -0.00292 4.81701 R58 4.81775 -0.00024 -0.00048 -0.00223 -0.00268 4.81506 R59 5.06967 0.00003 -0.00251 -0.00139 -0.00391 5.06576 R60 6.30959 -0.00050 0.00521 0.00823 0.01345 6.32304 R61 4.99033 0.00047 0.00314 0.00441 0.00759 4.99792 R62 4.81648 0.00006 -0.00060 0.00021 -0.00036 4.81612 A1 2.07609 0.00012 0.00202 0.00425 0.00582 2.08191 A2 2.07043 0.00009 0.00151 0.00263 0.00350 2.07393 A3 1.83365 -0.00015 -0.00572 -0.00675 -0.01237 1.82129 A4 2.08931 -0.00003 0.00166 0.00261 0.00378 2.09309 A5 1.62285 0.00114 0.00125 0.01026 0.01180 1.63465 A6 1.54305 -0.00161 -0.01038 -0.03285 -0.04312 1.49994 A7 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-0.00370 -0.00782 -0.01140 -1.50875 D131 3.12284 -0.00007 -0.00162 -0.00376 -0.00531 3.11753 D132 1.36612 -0.00015 -0.00407 -0.00928 -0.01332 1.35280 D133 -0.29687 -0.00008 -0.00200 -0.00522 -0.00722 -0.30409 D134 1.50141 0.00013 0.00320 0.00692 0.01002 1.51143 D135 -3.10814 0.00004 0.00115 0.00305 0.00413 -3.10401 D136 -1.36239 0.00023 0.00435 0.00999 0.01434 -1.34805 D137 0.31125 0.00015 0.00230 0.00612 0.00845 0.31971 D138 -0.42893 0.00006 -0.00015 -0.00038 -0.00205 -0.43098 D139 2.38723 0.00011 -0.00109 -0.00108 -0.00368 2.38355 D140 -2.41149 -0.00026 -0.00064 -0.00409 -0.00514 -2.41663 D141 0.40466 -0.00021 -0.00158 -0.00479 -0.00676 0.39790 D142 -0.68731 0.00000 -0.00080 -0.00106 -0.00186 -0.68918 D143 3.06505 0.00010 0.00302 0.00524 0.00808 3.07313 D144 -2.41515 0.00013 0.00194 0.00338 0.00507 -2.41008 D145 0.96567 0.00008 -0.00042 0.00166 0.00183 0.96750 D146 -1.56516 0.00018 0.00340 0.00796 0.01177 -1.55338 D147 -0.76217 0.00021 0.00232 0.00609 0.00876 -0.75340 D148 0.43147 -0.00007 -0.00011 -0.00042 0.00099 0.43246 D149 -2.38181 -0.00012 0.00127 0.00132 0.00411 -2.37770 D150 2.41852 0.00021 0.00021 0.00269 0.00332 2.42183 D151 -0.39476 0.00016 0.00159 0.00443 0.00644 -0.38833 D152 0.67239 0.00006 0.00092 0.00213 0.00305 0.67544 D153 2.40156 -0.00003 -0.00174 -0.00239 -0.00389 2.39767 D154 -3.07656 -0.00009 -0.00288 -0.00519 -0.00788 -3.08444 D155 -0.97612 -0.00006 0.00033 -0.00104 -0.00133 -0.97745 D156 0.75305 -0.00015 -0.00233 -0.00556 -0.00827 0.74479 D157 1.55812 -0.00021 -0.00348 -0.00836 -0.01227 1.54585 D158 -0.42349 0.00001 0.00092 0.00344 0.00282 -0.42068 D159 2.38764 -0.00005 -0.00156 -0.00318 -0.00628 2.38136 D160 -2.41014 -0.00018 0.00071 0.00083 0.00113 -2.40901 D161 0.40099 -0.00023 -0.00176 -0.00579 -0.00796 0.39303 D162 -0.68403 -0.00012 -0.00091 -0.00169 -0.00262 -0.68664 D163 -2.41358 0.00000 0.00191 0.00330 0.00494 -2.40864 D164 3.06766 0.00003 0.00296 0.00541 0.00817 3.07583 D165 0.96979 0.00005 -0.00035 0.00144 0.00170 0.97148 D166 -0.75977 0.00017 0.00247 0.00643 0.00925 -0.75051 D167 -1.56171 0.00020 0.00352 0.00854 0.01248 -1.54923 D168 0.43004 0.00007 -0.00036 -0.00213 -0.00094 0.42910 D169 -2.37868 0.00012 0.00186 0.00504 0.00843 -2.37026 D170 2.40848 0.00026 -0.00012 0.00071 0.00104 2.40952 D171 -0.40025 0.00031 0.00210 0.00787 0.01041 -0.38984 D172 0.68495 0.00006 0.00070 0.00038 0.00113 0.68608 D173 -3.06919 0.00002 -0.00321 -0.00573 -0.00872 -3.07791 D174 2.40716 0.00000 -0.00164 -0.00325 -0.00460 2.40255 D175 -0.96867 -0.00018 0.00006 -0.00358 -0.00411 -0.97278 D176 1.56038 -0.00021 -0.00386 -0.00969 -0.01396 1.54642 D177 0.75355 -0.00024 -0.00229 -0.00721 -0.00985 0.74370 D178 -1.50565 -0.00013 -0.00356 -0.00802 -0.01149 -1.51713 D179 3.10182 0.00002 -0.00069 -0.00255 -0.00317 3.09865 D180 1.35206 -0.00015 -0.00438 -0.00872 -0.01313 1.33893 D181 -0.32365 0.00000 -0.00151 -0.00325 -0.00482 -0.32847 D182 1.50144 0.00015 0.00383 0.00920 0.01293 1.51437 D183 -3.10625 0.00003 0.00083 0.00332 0.00407 -3.10218 D184 -1.35629 0.00011 0.00423 0.00887 0.01311 -1.34318 D185 0.31920 0.00000 0.00123 0.00299 0.00425 0.32345 D186 -1.48694 -0.00017 -0.00270 -0.00474 -0.00733 -1.49428 D187 3.12057 -0.00004 -0.00065 -0.00092 -0.00150 3.11907 D188 1.36079 -0.00031 -0.00453 -0.01127 -0.01582 1.34497 D189 -0.31489 -0.00018 -0.00249 -0.00744 -0.00998 -0.32487 D190 1.49542 0.00006 0.00237 0.00342 0.00568 1.50110 D191 -3.10627 -0.00003 -0.00043 -0.00154 -0.00205 -3.10832 D192 -1.35660 0.00017 0.00431 0.00910 0.01342 -1.34318 D193 0.32489 0.00007 0.00152 0.00414 0.00569 0.33058 D194 1.04262 -0.00010 0.00007 -0.00084 -0.00135 1.04126 D195 -1.04797 0.00018 0.00087 0.00256 0.00401 -1.04395 D196 -1.02880 0.00006 -0.00039 -0.00016 0.00002 -1.02878 D197 1.05969 -0.00018 -0.00111 -0.00312 -0.00484 1.05486 D198 -0.72669 -0.00007 -0.00068 -0.00188 -0.00217 -0.72886 D199 -0.72311 0.00002 -0.00205 -0.00332 -0.00499 -0.72811 D200 0.73686 -0.00008 -0.00022 -0.00057 -0.00115 0.73571 D201 0.74044 0.00001 -0.00159 -0.00201 -0.00398 0.73647 D202 0.71192 0.00008 0.00082 0.00234 0.00276 0.71468 D203 0.69554 0.00004 0.00317 0.00647 0.00926 0.70479 D204 -0.74749 0.00004 0.00048 0.00085 0.00170 -0.74578 D205 -0.76387 0.00000 0.00284 0.00497 0.00820 -0.75567 D206 1.05400 -0.00022 -0.00114 -0.00312 -0.00484 1.04916 D207 -1.04426 0.00017 0.00003 0.00131 0.00193 -1.04233 D208 -0.73950 0.00009 0.00035 0.00086 0.00156 -0.73793 D209 -0.74856 0.00000 0.00199 0.00258 0.00494 -0.74362 D210 0.72905 0.00008 0.00087 0.00246 0.00294 0.73200 D211 0.72000 -0.00001 0.00251 0.00418 0.00632 0.72632 Item Value Threshold Converged? Maximum Force 0.009707 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.435040 0.001800 NO RMS Displacement 0.055783 0.001200 NO Predicted change in Energy=-1.879586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.048130 0.538688 -3.933547 2 6 0 -5.260824 -0.716281 -9.006856 3 34 0 -4.559857 -0.270916 0.896924 4 6 0 -4.577177 -0.247920 -7.723092 5 48 0 -1.912526 -0.245857 0.449942 6 6 0 -3.273556 0.568007 -7.920185 7 48 0 -5.862680 2.059002 1.217785 8 6 0 -2.117686 -0.247842 -8.479017 9 48 0 -5.954681 -2.523773 0.460335 10 8 0 -1.206652 0.181239 -9.193316 11 1 0 -3.424220 1.425875 -8.578857 12 34 0 -2.298386 0.485232 -3.985424 13 8 0 -6.423800 -1.110647 -9.101485 14 34 0 -6.334699 2.857528 -3.207729 15 8 0 -4.405286 -0.657015 -10.091654 16 34 0 -6.422006 -1.845138 -3.952477 17 8 0 -2.157811 -1.555299 -8.017716 18 34 0 -0.552003 2.065034 0.194378 19 1 0 -4.836067 -0.989955 -10.912695 20 34 0 -0.634647 -2.404140 -0.541922 21 1 0 -1.393881 -2.078382 -8.348956 22 48 0 -1.544761 -1.921727 -3.033442 23 16 0 -5.808303 0.763939 -6.695122 24 48 0 -1.461543 2.433832 -2.316160 25 34 0 -8.544124 2.196651 1.001539 26 1 0 -4.336921 -1.144327 -7.138992 27 34 0 -4.591599 4.423466 0.983032 28 34 0 -4.764572 -4.736517 -0.522330 29 1 0 -2.944812 0.938984 -6.938104 30 34 0 -8.639408 -2.492676 0.229296 31 48 0 -4.596529 4.260688 -1.710807 32 48 0 -8.430040 2.104486 -1.695026 33 48 0 -8.527480 -1.531709 -2.287821 34 48 0 -4.740060 -3.735720 -3.021913 35 48 0 -1.857541 4.240869 1.275438 36 48 0 -2.023820 -4.754240 -0.187746 37 34 0 -2.334656 4.912414 -3.172299 38 34 0 -2.497016 -3.980857 -4.625150 39 48 0 -1.152568 6.306004 -1.263206 40 34 0 -0.522733 6.563516 1.193349 41 48 0 -1.405506 -5.955560 -3.245540 42 34 0 -0.798182 -6.995843 -1.000236 43 48 0 -9.792887 -0.237769 1.323529 44 34 0 -10.189599 0.508674 -3.117954 45 34 0 -12.472459 -0.169401 1.287573 46 48 0 -11.965307 0.233382 -1.177345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.230550 0.000000 3 Se 4.922126 9.938539 0.000000 4 C 3.898871 1.528001 8.620064 0.000000 5 Cd 5.446329 10.043079 2.684917 8.596444 0.000000 6 C 4.363858 2.603744 8.949848 1.550486 8.519026 7 Cd 5.432409 10.611678 2.688646 9.322751 4.637421 8 C 5.465110 3.221392 9.688808 2.573036 8.931316 9 Cd 5.432007 9.663135 2.685425 8.604970 4.639830 10 O 6.523028 4.156516 10.642432 3.702185 9.678486 11 H 5.000308 2.853967 9.693255 2.205273 9.305864 12 Se 2.750753 5.952685 5.433538 4.438531 4.511746 13 O 5.596459 1.231662 10.205274 2.460545 10.598548 14 Se 2.749380 6.896028 5.457600 5.755102 6.524199 15 O 6.305968 1.382839 10.996445 2.409770 10.840117 16 Se 2.751458 5.307486 5.427934 4.491329 6.501876 17 O 5.423943 3.363190 9.321495 2.765751 8.571816 18 Se 6.291634 10.703804 4.691815 9.178132 2.693799 19 H 7.147743 1.971684 11.834712 3.284997 11.756287 20 Se 6.296205 9.793135 4.693420 8.471248 2.697213 21 H 6.300669 4.152277 9.938643 3.725006 9.002652 22 Cd 4.374634 7.137500 5.221470 5.830094 3.883008 23 S 2.873133 2.799089 7.763292 1.896379 8.200530 24 Cd 4.367050 8.314034 5.219111 6.792193 3.877555 25 Se 6.271036 10.928550 4.687667 9.890995 7.088596 26 H 3.689611 2.127378 8.086315 1.096559 8.017284 27 Se 6.282727 11.254453 4.695279 9.880214 5.409639 28 Se 6.288449 9.401901 4.690179 8.487260 5.407911 29 H 3.689383 3.519027 8.090729 2.165539 7.553323 30 Se 6.278192 9.993843 4.693046 9.207666 7.095619 31 Cd 4.358646 8.856852 5.228484 7.515017 5.672888 32 Cd 4.347414 8.453609 5.228677 7.530999 7.252792 33 Cd 4.370450 7.515410 5.241587 6.840700 7.273677 34 Cd 4.381387 6.723671 5.233987 5.855969 5.676959 35 Cd 7.142796 11.911392 5.272760 10.417255 4.562366 36 Cd 7.154898 10.225459 5.263856 9.143740 4.554618 37 Se 5.203068 8.618975 6.955358 7.236550 6.317166 38 Se 5.235722 6.123353 6.965075 5.278176 6.328381 39 Cd 7.454399 11.231846 7.715676 9.818960 6.814639 40 Se 9.113882 13.397355 7.943280 11.930511 6.989402 41 Cd 7.477789 8.689436 7.708768 7.917394 6.820144 42 Se 9.134305 11.110987 7.935619 10.247539 6.993360 43 Cd 7.124076 11.290944 5.250495 10.442466 7.928639 44 Se 5.205842 7.776407 6.958520 7.299247 9.044840 45 Se 9.103963 12.581018 7.922890 11.980556 10.593378 46 Cd 7.452328 10.351483 7.706984 9.882455 10.194908 6 7 8 9 10 6 C 0.000000 7 Cd 9.614006 0.000000 8 C 1.521163 10.647745 0.000000 9 Cd 9.326342 4.645860 9.990716 0.000000 10 O 2.458159 11.558356 1.234633 11.092964 0.000000 11 H 1.092010 10.115390 2.125637 10.183808 2.616160 12 Se 4.054646 6.500332 4.556581 6.495182 5.329769 13 O 3.759971 10.809665 4.435596 9.677056 5.375503 14 Se 6.067928 4.521683 7.430545 6.523611 8.323860 15 O 2.738022 11.721951 2.828627 10.827275 3.426505 16 Se 5.610589 6.502827 6.447331 4.489081 7.666323 17 O 2.400589 10.586958 1.387029 9.339781 2.302673 18 Se 8.688733 5.408390 9.112000 7.093434 9.597190 19 H 3.718037 12.549845 3.723320 11.530382 4.183373 20 Se 8.380709 7.095670 8.357422 5.414942 9.047541 21 H 3.274202 11.340663 1.972736 9.929898 2.419481 22 Cd 5.750458 7.250072 5.725768 5.658297 6.517732 23 S 2.822076 8.018368 4.222160 7.875978 5.268369 24 Cd 6.178171 5.656789 6.752978 7.243967 7.241162 25 Se 10.489449 2.693669 11.711345 5.411147 12.721457 26 H 2.161734 9.078820 2.743055 7.891121 3.971895 27 Se 9.791275 2.694707 10.838437 7.098966 11.533100 28 Se 9.224389 7.100205 9.511207 2.697819 10.584380 29 H 1.100082 8.734238 2.113553 8.705567 2.946415 30 Se 10.226152 5.422647 11.108863 2.694829 12.295580 31 Cd 7.344558 3.876495 8.501774 7.251713 9.171756 32 Cd 8.228165 3.883024 9.560428 5.673955 10.587755 33 Cd 7.983486 5.681869 9.003592 3.893051 10.208554 34 Cd 6.683246 7.267332 6.987283 3.882032 8.118729 35 Cd 10.002725 4.561251 10.740838 7.950556 11.247181 36 Cd 9.469887 7.945604 9.437245 4.565815 10.301796 37 Se 6.503678 6.313616 7.405172 9.033133 7.740094 38 Se 5.670312 9.052484 5.378809 6.319866 6.313179 39 Cd 9.040939 6.810103 9.795523 10.197835 10.020095 40 Se 11.250318 6.986149 11.937049 10.612360 12.209996 41 Cd 8.240076 10.199062 7.776537 6.797475 8.548444 42 Se 10.546326 10.609381 10.159171 6.980126 10.899720 43 Cd 11.340071 4.553336 12.449848 4.550027 13.583189 44 Se 8.420011 6.318574 9.719521 6.319368 10.849450 45 Se 13.036349 6.975660 14.234245 6.979170 15.391244 46 Cd 11.005653 6.805263 12.268725 6.812601 13.416675 11 12 13 14 15 11 H 0.000000 12 Se 4.822026 0.000000 13 O 3.962898 6.763132 0.000000 14 Se 6.274514 4.745990 7.105682 0.000000 15 O 2.754900 6.559710 2.293603 7.966371 0.000000 16 Se 6.410120 4.736661 5.201131 4.762074 6.570258 17 O 3.287259 4.521383 4.423905 7.749543 3.187362 18 Se 9.253529 4.797538 11.444475 6.755882 11.316350 19 H 3.643673 7.523502 2.411626 8.741598 0.985155 20 Se 9.329687 4.793142 10.414103 8.202578 10.414775 21 H 4.056471 5.141076 5.177151 8.672204 3.758436 22 Cd 6.744660 2.695862 7.828411 6.768689 7.720133 23 S 3.109737 4.442933 3.111831 4.101478 3.940050 24 Cd 6.639989 2.698850 9.122936 4.972129 8.870021 25 Se 10.889972 8.173616 10.839977 4.799610 12.179176 26 H 3.084181 4.093418 2.864887 5.954896 2.993386 27 Se 10.088510 6.741963 11.648212 4.801357 12.185838 28 Se 10.231287 6.733629 9.460543 8.206472 10.408812 29 H 1.777348 3.056481 4.580891 5.393315 3.824274 30 Se 10.960692 8.175595 9.689293 6.763837 11.305726 31 Cd 7.522006 4.970856 9.317311 2.689027 9.719000 32 Cd 8.538493 6.742780 8.319718 2.691801 9.712254 33 Cd 8.623670 6.763987 7.143443 4.991985 8.868899 34 Cd 7.697605 4.970570 6.832802 6.785891 7.718273 35 Cd 10.367536 6.478875 12.536746 6.485165 12.636893 36 Cd 10.515022 6.476868 10.587272 9.254349 10.979345 37 Se 6.524873 4.501380 9.389015 4.497128 9.120500 38 Se 6.761972 4.516044 6.610244 7.968714 6.676233 39 Cd 9.082665 6.527232 12.009630 6.521322 11.704926 40 Se 11.415340 8.180352 14.131489 8.178190 13.948533 41 Cd 9.327651 6.544347 9.107609 10.097965 9.162016 42 Se 11.630000 8.193195 11.485353 11.515857 11.655291 43 Cd 11.890537 9.212777 10.990614 6.486310 12.629664 44 Se 8.742600 7.938784 7.253006 4.515022 9.135075 45 Se 13.481912 11.478014 12.058389 8.187926 13.957215 46 Cd 11.364619 10.069663 9.762516 6.535468 11.722270 16 17 18 19 20 16 Se 0.000000 17 O 5.898604 0.000000 18 Se 8.181857 9.117232 0.000000 19 H 7.189657 3.984165 12.290372 0.000000 20 Se 6.740763 7.676461 4.530175 11.278510 0.000000 21 H 6.683223 0.983323 9.532325 4.427875 7.850627 22 Cd 4.963668 5.035185 5.224811 8.589733 2.696053 23 S 3.834842 4.522633 8.762804 4.670044 8.640909 24 Cd 6.752282 6.993260 2.695566 9.849373 5.218970 25 Se 6.736596 11.670865 8.033855 12.878397 9.279514 26 H 3.872027 2.385283 8.854598 3.809700 7.669113 27 Se 8.185660 11.076209 4.743681 13.071848 8.037360 28 Se 4.782579 8.549629 8.032466 11.045429 4.743063 29 H 5.362479 2.829555 7.606959 4.805728 7.577895 30 Se 4.777384 10.531048 9.283321 11.868762 8.042314 31 Cd 6.755632 8.919089 4.980845 10.597234 7.841093 32 Cd 4.972708 9.628670 8.101535 10.366177 9.078850 33 Cd 2.702284 8.567668 9.094289 9.397259 8.130567 34 Cd 2.696143 6.031608 7.844303 8.355410 4.977738 35 Cd 9.230652 10.956662 2.758147 13.593518 6.996744 36 Cd 6.479205 8.459291 6.986756 11.709103 2.752855 37 Se 7.935970 8.083356 4.756042 10.050311 7.958698 38 Se 4.518775 4.184244 7.972686 7.345058 4.756806 39 Cd 10.071756 10.413164 4.524495 12.645624 8.755291 40 Se 11.488534 12.386781 4.608160 14.906914 9.134689 41 Cd 6.523848 6.534671 8.768776 9.757625 4.529498 42 Se 8.177583 8.982935 9.142603 12.273224 4.617415 43 Cd 6.463955 12.136273 9.590194 13.223503 9.594084 44 Se 4.520135 9.632096 10.309076 9.574141 10.315887 45 Se 8.177665 13.960698 12.177234 14.416460 12.185028 46 Cd 6.538333 12.090370 11.640450 12.128464 11.650929 21 22 23 24 25 21 H 0.000000 22 Cd 5.319962 0.000000 23 S 5.504642 6.228843 0.000000 24 Cd 7.533876 4.415009 6.392040 0.000000 25 Se 12.523324 9.068251 8.293128 7.824726 0.000000 26 H 3.316317 5.025539 2.450197 6.658132 9.753509 27 Se 11.814627 8.104119 8.592237 4.963926 4.536684 28 Se 8.926551 4.959426 8.333531 8.095784 8.042139 29 H 3.674288 5.038869 2.879108 5.079077 9.796528 30 Se 11.236356 7.829779 8.158936 9.070367 4.753443 31 Cd 9.721409 7.020320 6.207982 3.678586 5.215418 32 Cd 10.548872 8.087571 5.802717 7.003872 2.700551 33 Cd 9.376803 7.033237 5.664646 8.102702 4.972005 34 Cd 6.505465 3.674322 5.905974 7.022117 8.114930 35 Cd 11.522885 7.526079 9.551303 4.040022 6.997446 36 Cd 8.611758 4.043589 9.333731 7.517624 9.604356 37 Se 8.749518 6.881039 6.456497 2.763815 7.959510 38 Se 4.324702 2.771343 6.145120 6.895786 10.314492 39 Cd 10.980165 8.425147 9.049644 4.024661 8.755054 40 Se 12.903367 9.534655 11.126559 5.500210 9.135044 41 Cd 6.409173 4.041805 8.742763 8.440899 11.638560 42 Se 8.862277 5.517061 10.851140 9.544132 12.186413 43 Cd 12.941720 9.478950 9.009944 9.476080 2.754902 44 Se 10.555609 8.980378 5.661894 8.973743 4.746269 45 Se 14.806816 11.880925 10.440570 11.874510 4.594761 46 Cd 12.981961 10.801730 8.284687 10.792032 4.506268 26 27 28 29 30 26 H 0.000000 27 Se 9.850504 0.000000 28 Se 7.541016 9.284466 0.000000 29 H 2.513664 8.808967 8.756996 0.000000 30 Se 8.638350 8.048968 4.540277 9.776314 0.000000 31 Cd 7.664644 2.698757 9.076916 6.409876 8.106589 32 Cd 7.546202 5.223340 7.849216 7.676977 4.988060 33 Cd 6.422204 7.851989 5.248545 7.674349 2.696639 34 Cd 4.881412 9.090321 2.692602 6.357069 5.226895 35 Cd 10.293216 2.755707 9.606054 8.918906 9.613988 36 Cd 8.167112 9.601796 2.761156 8.878533 7.003899 37 Se 7.511845 4.753908 10.297023 5.508332 10.303208 38 Se 4.213141 10.318508 4.748259 5.454825 7.969272 39 Cd 10.008615 4.518459 11.641853 8.013832 11.648909 40 Se 11.974421 4.602144 12.191288 10.179506 12.199361 41 Cd 6.848367 11.651445 4.492801 7.971150 8.740445 42 Se 9.189518 12.195244 4.589684 10.140403 9.125518 43 Cd 10.109583 6.992599 6.994990 10.795159 2.759070 44 Se 7.290747 7.967513 7.979987 8.201563 4.755551 45 Se 11.753487 9.126615 9.140340 12.635914 4.605414 46 Cd 9.779141 8.751891 8.773797 10.726302 4.524559 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.398325 0.000000 33 Cd 7.024043 3.685487 0.000000 34 Cd 8.104452 7.034528 4.443096 0.000000 35 Cd 4.052174 7.522336 9.513546 9.508003 0.000000 36 Cd 9.497761 9.505455 7.555965 4.055594 9.114853 37 Se 2.770700 6.871718 8.981096 8.977684 4.523381 38 Se 8.990240 8.989872 6.915774 2.767979 10.140150 39 Cd 4.030450 8.414322 10.810592 10.807376 3.347609 40 Se 5.507536 9.526341 11.904923 11.900779 2.680138 41 Cd 10.812481 10.803357 8.438613 4.012100 11.162918 42 Se 11.901337 11.897226 9.552836 5.500362 11.513671 43 Cd 7.513019 4.056499 4.039478 7.526592 9.112093 44 Se 6.880414 2.769005 2.759515 6.908080 10.131849 45 Se 9.520832 5.514310 5.495652 9.543599 11.494656 46 Cd 8.414432 4.033254 4.020866 8.447508 11.146437 36 37 38 39 40 36 Cd 0.000000 37 Se 10.121678 0.000000 38 Se 4.529082 9.012625 0.000000 39 Cd 11.146511 2.642737 10.905490 0.000000 40 Se 11.500100 5.006804 12.203955 2.549053 0.000000 41 Cd 3.342990 10.907866 2.644649 12.423348 13.312035 42 Se 2.680879 12.201852 5.011604 13.309165 13.738409 43 Cd 9.112677 10.117414 10.130510 11.143037 11.498269 44 Se 10.147133 9.005332 9.033458 10.895735 12.194127 45 Se 11.505276 12.185662 12.206431 13.288238 13.716304 46 Cd 11.166416 10.891402 10.922258 12.401590 13.289970 41 42 43 44 45 41 Cd 0.000000 42 Se 2.548022 0.000000 43 Cd 11.131832 11.488088 0.000000 44 Se 10.907010 12.206605 4.521208 0.000000 45 Se 13.285563 13.715798 2.680684 5.007984 0.000000 46 Cd 12.413292 13.304050 3.346007 2.644785 2.548580 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.161032 -0.031804 2.427157 2 6 0 -2.219589 -1.550953 6.989303 3 34 0 0.397719 0.058773 -2.462313 4 6 0 -2.082869 -0.650206 5.762621 5 48 0 -1.707459 1.724967 -2.490650 6 6 0 -2.637182 0.788611 5.925564 7 48 0 2.849457 1.043894 -1.964983 8 6 0 -4.151493 0.851684 6.055254 9 48 0 -0.014242 -2.592927 -2.360933 10 8 0 -4.790107 1.701078 6.683760 11 1 0 -2.207736 1.296152 6.791858 12 34 0 -2.274747 1.672112 1.984978 13 8 0 -1.606329 -2.601141 7.184254 14 34 0 2.389717 0.988776 2.532929 15 8 0 -3.143144 -1.051302 7.889103 16 34 0 -0.544781 -2.735972 2.094391 17 8 0 -4.761041 -0.138486 5.299036 18 34 0 -1.436682 4.341905 -1.911972 19 1 0 -3.255201 -1.648897 8.664252 20 34 0 -4.234024 0.799935 -2.301600 21 1 0 -5.741246 -0.081270 5.352424 22 48 0 -3.989033 0.384192 0.350915 23 16 0 -0.259515 -0.571849 5.247360 24 48 0 -1.264904 3.837796 0.730458 25 34 0 4.883679 -0.574248 -1.258292 26 1 0 -2.624162 -1.136507 4.942282 27 34 0 3.225231 3.646756 -1.377325 28 34 0 -2.504390 -3.614807 -2.178856 29 1 0 -2.379069 1.363842 5.024083 30 34 0 1.955076 -4.296120 -1.665934 31 48 0 2.349058 3.295122 1.150908 32 48 0 3.959046 -0.796232 1.269306 33 48 0 1.707607 -3.696729 0.951574 34 48 0 -2.657473 -3.039016 0.447003 35 48 0 1.147007 5.270212 -2.176885 36 48 0 -4.477790 -1.857119 -2.978987 37 34 0 0.609472 5.112602 2.311677 38 34 0 -4.954986 -1.933259 1.524242 39 48 0 1.101041 7.092076 0.631172 40 34 0 1.494528 7.894211 -1.756173 41 48 0 -6.543029 -2.639155 -0.469248 42 34 0 -6.962229 -2.864407 -2.972436 43 48 0 4.475097 -3.209335 -1.950293 44 34 0 3.923274 -3.257824 2.536852 45 34 0 6.519343 -4.864463 -1.432915 46 48 0 5.659577 -4.437499 0.927968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0093708 0.0092167 0.0066749 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5284.7908722652 Hartrees. Warning! Se atom 3 may be hypervalent but has no d functions. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20096 LenP2D= 49680. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7524 S= 0.5012 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) = -1384.38139284 A.U. after 17 cycles Convg = 0.4836D-08 -V/T = 2.1931 = 0.0000 = 0.0000 = 0.5000 = 0.7525 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7525, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20096 LenP2D= 49680. 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 0.000446160 0.001858460 0.000656271 2 6 0.002991684 0.004667251 0.000666570 3 34 0.000390959 -0.000612566 0.003250583 4 6 0.003156297 -0.001258392 -0.000771065 5 48 -0.000543117 0.000262350 -0.000979709 6 6 -0.000796252 -0.000726199 -0.000000140 7 48 0.000046138 -0.000027330 -0.001142889 8 6 -0.001707990 0.001078981 0.000991232 9 48 0.000038079 0.000554164 -0.001003142 10 8 0.000100480 0.000006484 0.000031486 11 1 -0.000227373 0.000274787 -0.000288052 12 34 0.000335636 -0.000276913 -0.000059668 13 8 -0.004306761 -0.003347416 0.000580465 14 34 -0.000215892 -0.000029456 0.000352307 15 8 0.001875087 -0.000280214 -0.001558120 16 34 -0.000407486 -0.000289758 -0.000613346 17 8 0.000337452 -0.001108545 -0.000650801 18 34 -0.000120305 -0.000272492 0.000207788 19 1 0.000047065 0.000299359 0.000721964 20 34 -0.000140828 -0.000016463 0.000213804 21 1 0.000198377 -0.000286745 0.000210949 22 48 0.000062187 -0.000052639 -0.000506471 23 16 -0.001368643 -0.000803315 0.000526551 24 48 0.000105117 0.000505215 -0.000443889 25 34 0.000299925 -0.000261798 0.000209679 26 1 -0.001193357 0.000253367 0.000205082 27 34 0.000066355 -0.000329719 0.000230219 28 34 -0.000076654 0.000245569 0.000307796 29 1 0.000653019 -0.000104335 -0.000842977 30 34 0.000454972 -0.000017829 0.000077424 31 48 0.000171705 0.000214839 -0.000268855 32 48 -0.000214102 0.000044956 -0.000232799 33 48 -0.000762999 0.000415771 -0.000488948 34 48 0.000376524 -0.000359117 -0.000594979 35 48 0.000199779 0.000671010 -0.000217248 36 48 0.000100417 -0.000492504 -0.000434524 37 34 -0.000086861 -0.000223180 0.000150663 38 34 -0.000057580 0.000042975 0.000227838 39 48 0.000013528 -0.000254494 0.000558772 40 34 0.000179698 0.000216146 -0.000096798 41 48 0.000033224 0.000108589 0.000612509 42 34 0.000183979 -0.000214648 -0.000156913 43 48 -0.000861333 0.000239874 -0.000196507 44 34 0.000172130 -0.000140081 0.000175018 45 34 -0.000315423 -0.000066162 0.000005245 46 48 0.000366983 -0.000107839 0.000377628 ------------------------------------------------------------------- Cartesian Forces: Max 0.004667251 RMS 0.000936125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005094256 RMS 0.000455563 Search for a local minimum. Step number 11 out of a maximum of 276 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 10 11 DE= -2.31D-03 DEPred=-1.88D-03 R= 1.23D+00 SS= 1.41D+00 RLast= 7.40D-01 DXNew= 4.1428D+00 2.2201D+00 Trust test= 1.23D+00 RLast= 7.40D-01 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00087 0.00233 0.00264 0.00289 0.00320 Eigenvalues --- 0.00639 0.00770 0.00889 0.00895 0.01130 Eigenvalues --- 0.01163 0.01184 0.01281 0.01311 0.01410 Eigenvalues --- 0.01554 0.01659 0.01671 0.01851 0.02068 Eigenvalues --- 0.02075 0.02820 0.03045 0.03116 0.03335 Eigenvalues --- 0.04020 0.04049 0.04059 0.04245 0.04263 Eigenvalues --- 0.04273 0.04642 0.04755 0.04803 0.05039 Eigenvalues --- 0.05250 0.05325 0.05450 0.05721 0.06533 Eigenvalues --- 0.06611 0.07205 0.07384 0.07532 0.07566 Eigenvalues --- 0.07583 0.07831 0.07902 0.08125 0.08166 Eigenvalues --- 0.08292 0.08324 0.08398 0.08510 0.08519 Eigenvalues --- 0.08625 0.08743 0.08801 0.08935 0.08957 Eigenvalues --- 0.08976 0.09109 0.09222 0.09290 0.09322 Eigenvalues --- 0.09343 0.09388 0.09500 0.09552 0.09576 Eigenvalues --- 0.09631 0.09649 0.09665 0.09736 0.10037 Eigenvalues --- 0.10208 0.10306 0.10365 0.10498 0.10522 Eigenvalues --- 0.10575 0.10760 0.10832 0.11094 0.11134 Eigenvalues --- 0.11414 0.11811 0.11881 0.12265 0.12320 Eigenvalues --- 0.12511 0.12670 0.12868 0.13061 0.13239 Eigenvalues --- 0.13367 0.13391 0.13968 0.14030 0.14981 Eigenvalues --- 0.15028 0.15175 0.15314 0.15388 0.15415 Eigenvalues --- 0.16035 0.16134 0.17770 0.17810 0.19226 Eigenvalues --- 0.19318 0.19334 0.20855 0.22354 0.24878 Eigenvalues --- 0.25222 0.25327 0.26775 0.27200 0.27889 Eigenvalues --- 0.28854 0.28960 0.36846 0.37197 0.37316 Eigenvalues --- 0.37368 0.41053 0.41284 0.53667 0.55301 Eigenvalues --- 0.56818 0.71308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-4.28464150D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.32786 -1.32786 Iteration 1 RMS(Cart)= 0.17983431 RMS(Int)= 0.11410031 Iteration 2 RMS(Cart)= 0.07121374 RMS(Int)= 0.06038899 Iteration 3 RMS(Cart)= 0.05493745 RMS(Int)= 0.03214709 Iteration 4 RMS(Cart)= 0.01577963 RMS(Int)= 0.02869222 Iteration 5 RMS(Cart)= 0.00111606 RMS(Int)= 0.02867652 Iteration 6 RMS(Cart)= 0.00006260 RMS(Int)= 0.02867649 Iteration 7 RMS(Cart)= 0.00000824 RMS(Int)= 0.02867649 Iteration 8 RMS(Cart)= 0.00000108 RMS(Int)= 0.02867649 Iteration 9 RMS(Cart)= 0.00000014 RMS(Int)= 0.02867649 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.19817 0.00030 0.00348 0.00692 -0.01134 5.18683 R2 5.19558 0.00019 0.00452 0.00036 -0.01730 5.17827 R3 5.19950 0.00040 0.00810 0.01273 -0.00151 5.19799 R4 5.42943 0.00013 0.02646 0.04189 0.06835 5.49778 R5 2.88750 -0.00103 0.00021 -0.00521 -0.00500 2.88250 R6 2.32750 0.00509 -0.01133 0.01419 0.00285 2.33036 R7 2.61319 0.00185 0.00056 0.00677 0.00733 2.62052 R8 5.07376 -0.00022 -0.00445 -0.00326 0.05479 5.12855 R9 5.08080 -0.00020 -0.00158 0.00238 0.06287 5.14368 R10 5.07472 -0.00016 -0.00081 0.00346 0.06464 5.13936 R11 2.92999 -0.00160 0.00360 -0.00178 0.00181 2.93181 R12 3.58364 0.00141 -0.00375 -0.00169 -0.00544 3.57820 R13 2.07220 -0.00036 -0.00050 -0.00319 -0.00369 2.06851 R14 5.09054 0.00022 -0.00729 -0.01830 -0.01161 5.07893 R15 5.09699 0.00016 -0.00707 -0.01787 -0.01170 5.08529 R16 2.87458 -0.00086 0.00702 0.00222 0.00924 2.88383 R17 2.06360 0.00042 -0.00104 0.00131 0.00027 2.06387 R18 2.07885 -0.00059 0.00205 -0.00192 0.00014 2.07899 R19 5.09030 0.00019 -0.00955 -0.02048 -0.01736 5.07294 R20 5.09226 0.00019 -0.00523 -0.01405 -0.00627 5.08599 R21 2.33312 0.00006 0.01628 0.01384 0.03012 2.36323 R22 2.62111 0.00115 -0.00546 -0.00445 -0.00991 2.61119 R23 5.09814 0.00017 -0.00699 -0.01667 -0.01045 5.08769 R24 5.09249 0.00017 -0.01020 -0.02224 -0.01835 5.07413 R25 5.09444 0.00004 0.00938 0.01435 0.01568 5.11012 R26 5.10009 0.00021 0.00877 0.01638 0.01647 5.11655 R27 5.08152 0.00026 0.00572 0.00906 0.00663 5.08815 R28 5.08677 0.00004 0.00855 0.01122 0.01179 5.09856 R29 1.86167 -0.00072 0.00279 0.00126 0.00405 1.86572 R30 5.10658 0.00034 0.01253 0.02164 0.02521 5.13179 R31 5.09497 0.00037 0.00843 0.01693 0.01664 5.11161 R32 1.85821 0.00024 -0.00112 0.00004 -0.00108 1.85713 R33 5.09388 0.00036 -0.00850 -0.01803 -0.02933 5.06455 R34 5.21214 0.00021 -0.01129 -0.03290 -0.06734 5.14480 R35 5.09480 0.00010 -0.00819 -0.01965 -0.03024 5.06456 R36 5.20214 0.00023 -0.01175 -0.03453 -0.06862 5.13353 R37 5.23708 -0.00007 -0.01380 -0.03508 -0.04893 5.18815 R38 5.22285 -0.00025 -0.01696 -0.04096 -0.05748 5.16537 R39 5.10330 0.00005 -0.00943 -0.02205 -0.03402 5.06928 R40 5.20601 0.00020 -0.00797 -0.02742 -0.05820 5.14781 R41 5.09991 0.00027 -0.00881 -0.02060 -0.03187 5.06804 R42 5.20753 0.00016 -0.01275 -0.03572 -0.07167 5.13587 R43 5.08828 0.00022 -0.01006 -0.02312 -0.03561 5.05268 R44 5.21783 0.00024 -0.01275 -0.03569 -0.07093 5.14690 R45 5.09591 0.00027 -0.00962 -0.02298 -0.03535 5.06056 R46 5.21389 0.00031 -0.00754 -0.02540 -0.05564 5.15825 R47 5.23586 -0.00003 -0.01183 -0.03093 -0.04265 5.19322 R48 5.23266 0.00001 -0.01456 -0.03534 -0.04965 5.18301 R49 5.21473 -0.00040 -0.02071 -0.04947 -0.06999 5.14473 R50 5.23072 -0.00018 -0.01254 -0.03244 -0.04539 5.18533 R51 6.32606 -0.00042 0.02070 0.02195 0.04307 6.36913 R52 5.06473 0.00026 -0.00150 -0.00649 -0.00843 5.05629 R53 6.31734 -0.00047 0.02209 0.02325 0.04579 6.36313 R54 5.06613 0.00029 -0.00186 -0.00660 -0.00888 5.05724 R55 4.99405 0.00018 0.00763 0.01014 0.01825 5.01230 R56 4.99766 0.00012 0.01145 0.01584 0.02794 5.02560 R57 4.81701 -0.00009 -0.00388 -0.00112 -0.00471 4.81230 R58 4.81506 -0.00010 -0.00356 -0.00114 -0.00429 4.81077 R59 5.06576 0.00026 -0.00519 -0.01263 -0.01827 5.04749 R60 6.32304 -0.00046 0.01785 0.01772 0.03592 6.35896 R61 4.99792 0.00007 0.01008 0.01296 0.02357 5.02149 R62 4.81612 0.00003 -0.00048 0.00281 0.00270 4.81882 A1 2.08191 0.00018 0.00772 0.01548 0.01937 2.10128 A2 2.07393 -0.00004 0.00465 0.00426 0.00185 2.07578 A3 1.82129 0.00029 -0.01642 -0.01234 -0.02680 1.79448 A4 2.09309 -0.00009 0.00502 0.00596 0.00653 2.09962 A5 1.63465 0.00112 0.01567 0.04840 0.06777 1.70242 A6 1.49994 -0.00163 -0.05726 -0.13079 -0.18508 1.31485 A7 2.19587 -0.00037 0.00526 -0.00725 -0.01867 2.17720 A8 1.94888 -0.00074 -0.00279 0.00977 -0.00961 1.93926 A9 2.13842 0.00111 -0.00156 -0.00461 -0.02335 2.11507 A10 2.08238 -0.00010 -0.01191 -0.06195 -0.26123 1.82116 A11 2.08621 -0.00004 -0.01049 -0.05961 -0.25901 1.82720 A12 2.08829 -0.00012 -0.01242 -0.06324 -0.26272 1.82557 A13 2.01604 -0.00157 0.01368 0.00474 0.01838 2.03442 A14 1.90553 0.00014 0.00478 -0.00540 -0.00049 1.90503 A15 1.87023 0.00021 -0.00533 -0.01022 -0.01574 1.85449 A16 1.91129 0.00107 -0.01559 -0.00572 -0.02125 1.89004 A17 1.88986 0.00072 0.00094 0.01513 0.01607 1.90593 A18 1.86469 -0.00054 0.00099 0.00151 0.00254 1.86723 A19 2.11974 0.00013 0.02115 0.05194 0.06699 2.18673 A20 2.11870 0.00002 0.01898 0.04656 0.05573 2.17443 A21 1.99575 -0.00008 -0.00084 -0.01014 -0.07841 1.91733 A22 1.98596 -0.00084 0.01476 0.02227 0.03675 2.02271 A23 1.95420 0.00009 0.00401 0.00129 0.00570 1.95990 A24 1.89150 0.00084 -0.00118 0.01355 0.01194 1.90344 A25 1.88030 0.00030 -0.01561 -0.02033 -0.03603 1.84427 A26 1.85642 -0.00023 0.00707 -0.00754 -0.00129 1.85514 A27 1.89102 -0.00017 -0.00981 -0.01115 -0.02116 1.86986 A28 2.11422 0.00000 0.01862 0.04492 0.05569 2.16991 A29 2.11930 -0.00001 0.01812 0.04441 0.05747 2.17678 A30 2.00173 0.00008 0.00153 -0.00407 -0.06944 1.93229 A31 2.19796 -0.00063 0.00747 0.00264 0.00003 2.19798 A32 1.94057 0.00133 -0.01212 0.01619 -0.00593 1.93463 A33 2.14285 -0.00069 0.00386 -0.00316 -0.00935 2.13351 A34 2.11550 0.00003 0.01835 0.04517 0.05158 2.16708 A35 2.11966 0.00011 0.02054 0.04974 0.06100 2.18066 A36 2.00173 -0.00007 0.00095 -0.00677 -0.07310 1.92864 A37 1.86517 -0.00003 -0.01427 -0.02373 -0.03923 1.82594 A38 1.85904 -0.00017 -0.01422 -0.02555 -0.04327 1.81577 A39 1.91723 0.00017 -0.00023 -0.00192 -0.01315 1.90408 A40 1.85936 -0.00018 -0.01528 -0.02855 -0.04741 1.81195 A41 1.85112 0.00006 -0.01345 -0.02188 -0.03826 1.81286 A42 1.91379 0.00021 -0.00197 -0.00459 -0.01756 1.89623 A43 1.94848 -0.00052 0.00824 -0.00387 0.00436 1.95285 A44 1.85909 -0.00014 -0.01080 -0.01715 -0.02996 1.82914 A45 1.86884 -0.00013 -0.00903 -0.01307 -0.02268 1.84616 A46 1.93347 0.00027 0.00374 0.00917 0.00249 1.93596 A47 1.94650 0.00050 -0.00420 0.00302 -0.00118 1.94532 A48 1.60611 0.00022 0.00480 0.01497 0.03694 1.64305 A49 1.98285 0.00008 0.00031 0.00113 -0.02265 1.96021 A50 1.66835 0.00008 0.00314 0.01067 0.02022 1.68858 A51 1.60753 0.00013 0.00428 0.01212 0.03266 1.64019 A52 1.97874 0.00013 0.00069 0.00250 -0.02156 1.95718 A53 1.67227 0.00009 0.00459 0.01272 0.02366 1.69593 A54 2.19009 -0.00004 -0.00205 -0.00509 -0.01374 2.17635 A55 1.94390 0.00017 -0.00878 -0.01242 -0.01293 1.93097 A56 2.11042 -0.00013 0.01028 0.01493 0.02364 2.13407 A57 1.88328 0.00069 -0.01189 -0.00712 -0.01901 1.86428 A58 2.19186 -0.00026 -0.00249 -0.00858 -0.01849 2.17337 A59 1.93687 0.00030 -0.01188 -0.01787 -0.02051 1.91636 A60 2.11507 -0.00007 0.01296 0.02029 0.03122 2.14629 A61 1.60717 0.00012 0.00288 0.00936 0.02797 1.63514 A62 1.97871 0.00028 0.00345 0.00902 -0.01213 1.96657 A63 1.67669 0.00002 0.00284 0.00797 0.01720 1.69389 A64 1.60397 0.00016 0.00349 0.01058 0.02999 1.63396 A65 1.98297 0.00023 0.00233 0.00636 -0.01580 1.96718 A66 1.67472 0.00007 0.00371 0.00945 0.01985 1.69457 A67 1.60810 0.00022 0.00385 0.01186 0.03180 1.63990 A68 1.98123 0.00011 0.00147 0.00325 -0.02050 1.96073 A69 1.67683 0.00006 0.00289 0.00806 0.01752 1.69435 A70 1.61360 0.00025 0.00497 0.01471 0.03617 1.64976 A71 1.97352 0.00012 0.00176 0.00460 -0.01796 1.95556 A72 1.66725 0.00012 0.00297 0.00927 0.01874 1.68599 A73 2.19977 -0.00020 0.00006 -0.00180 -0.00859 2.19118 A74 1.93563 0.00028 -0.01185 -0.01814 -0.02117 1.91445 A75 2.10696 -0.00008 0.01124 0.01834 0.02761 2.13457 A76 2.19503 -0.00007 0.00043 -0.00035 -0.00654 2.18848 A77 1.94667 0.00008 -0.01307 -0.02150 -0.02611 1.92056 A78 2.10127 0.00001 0.01264 0.02114 0.03200 2.13327 A79 2.17246 -0.00029 -0.00743 -0.01955 -0.03461 2.13785 A80 1.94953 0.00036 -0.00974 -0.01239 -0.01263 1.93690 A81 2.11681 -0.00009 0.01431 0.02414 0.03607 2.15289 A82 2.18384 -0.00023 -0.00511 -0.01489 -0.02709 2.15675 A83 1.94735 0.00030 -0.01074 -0.01444 -0.01650 1.93085 A84 2.10848 -0.00008 0.01316 0.02200 0.03309 2.14157 A85 2.07180 -0.00038 -0.00567 -0.02214 -0.05603 2.01576 A86 1.66066 0.00003 -0.00551 -0.00707 -0.00732 1.65334 A87 2.02184 0.00010 -0.00175 0.00264 0.01402 2.03586 A88 1.65850 0.00010 -0.00323 -0.00257 -0.00077 1.65773 A89 2.01912 0.00027 -0.00114 0.00619 0.01779 2.03690 A90 2.07126 -0.00034 -0.00510 -0.02058 -0.05334 2.01792 A91 1.66671 0.00000 -0.00723 -0.01096 -0.01288 1.65382 A92 2.03098 0.00005 -0.00200 0.00171 0.01230 2.04329 A93 1.64593 0.00011 -0.00154 0.00095 0.00411 1.65004 A94 2.00693 0.00027 -0.00144 0.00556 0.01683 2.02376 A95 1.45408 -0.00004 0.00350 0.00774 -0.00631 1.44777 A96 1.67883 0.00004 -0.01226 -0.02051 -0.02975 1.64909 A97 1.67915 0.00008 -0.00938 -0.01480 -0.02116 1.65800 A98 1.45048 -0.00001 0.00345 0.00648 -0.00754 1.44294 A99 1.68440 0.00007 -0.01152 -0.01853 -0.02716 1.65724 A100 1.66939 0.00013 -0.00963 -0.01545 -0.02190 1.64749 A101 1.69947 0.00009 0.00572 0.01057 0.01844 1.71791 A102 2.60601 0.00020 0.00267 0.00617 0.01077 2.61678 A103 1.70368 0.00005 0.00486 0.00904 0.01603 1.71971 A104 2.61179 0.00018 0.00159 0.00453 0.00787 2.61965 A105 2.07869 -0.00046 -0.00764 -0.02682 -0.06232 2.01637 A106 2.01418 0.00033 0.00005 0.00909 0.02181 2.03598 A107 1.65340 0.00013 -0.00265 -0.00158 0.00081 1.65421 A108 2.01908 0.00011 -0.00048 0.00463 0.01699 2.03607 A109 1.66101 0.00000 -0.00549 -0.00703 -0.00763 1.65338 A110 1.45936 -0.00008 0.00407 0.00614 -0.00734 1.45202 A111 1.68059 0.00005 -0.00939 -0.01502 -0.02144 1.65914 A112 1.67771 0.00009 -0.01300 -0.02156 -0.03138 1.64632 A113 1.69831 0.00010 0.00598 0.01141 0.01946 1.71777 A114 2.60551 0.00022 0.00242 0.00617 0.01049 2.61600 D1 2.46095 -0.00006 0.02593 0.03899 0.05496 2.51592 D2 0.41220 -0.00016 0.04061 0.06550 0.10640 0.51860 D3 -0.40240 -0.00022 -0.03804 -0.06396 -0.10132 -0.50372 D4 -2.45115 -0.00033 -0.02336 -0.03744 -0.04988 -2.50104 D5 -2.03063 0.00155 0.03759 0.09577 0.12785 -1.90278 D6 2.20380 0.00145 0.05227 0.12229 0.17929 2.38309 D7 -0.41633 0.00013 -0.04153 -0.06898 -0.11072 -0.52705 D8 -2.45448 -0.00005 -0.02524 -0.03978 -0.05473 -2.50921 D9 2.44393 0.00031 0.02309 0.03486 0.04699 2.49092 D10 0.40578 0.00013 0.03938 0.06406 0.10298 0.50876 D11 -2.31353 -0.00094 -0.03376 -0.08816 -0.12813 -2.44165 D12 1.93151 -0.00112 -0.01748 -0.05896 -0.07213 1.85937 D13 2.46642 0.00029 0.03083 0.05432 0.07350 2.53993 D14 0.39700 0.00010 0.03670 0.05903 0.09585 0.49285 D15 -0.39511 0.00007 -0.03408 -0.05084 -0.08472 -0.47983 D16 -2.46453 -0.00011 -0.02820 -0.04613 -0.06238 -2.52691 D17 -1.99887 -0.00029 -0.01928 -0.03141 -0.05598 -2.05485 D18 2.21490 -0.00047 -0.01340 -0.02670 -0.03364 2.18126 D19 0.62842 -0.00045 0.02537 -0.11096 -0.08116 0.54726 D20 2.74876 0.00019 0.03518 -0.08103 -0.04412 2.70464 D21 -1.44394 -0.00001 0.03762 -0.08156 -0.05009 -1.49404 D22 -2.84831 -0.00111 -0.13490 -0.68415 -0.81790 2.61698 D23 -0.68583 -0.00073 -0.14171 -0.69263 -0.83310 -1.51893 D24 1.32765 -0.00119 -0.14095 -0.69903 -0.83865 0.48900 D25 0.29949 0.00003 -0.17910 -0.30525 -0.48568 -0.18619 D26 2.46196 0.00041 -0.18591 -0.31373 -0.50088 1.96108 D27 -1.80775 -0.00005 -0.18515 -0.32013 -0.50642 -2.31417 D28 3.10532 -0.00046 0.01963 -0.19478 -0.17359 2.93173 D29 -0.03031 0.00065 -0.02307 0.16963 0.14500 0.11468 D30 -0.05354 0.00060 0.22868 0.57354 0.71761 0.66407 D31 -2.84521 0.00036 0.11075 0.27012 0.25315 -2.59206 D32 2.84292 -0.00058 -0.11454 -0.28145 -0.26542 2.57750 D33 0.05125 -0.00082 -0.23248 -0.58487 -0.72988 -0.67863 D34 2.84859 -0.00040 -0.11236 -0.27680 -0.26094 2.58765 D35 0.05206 -0.00065 -0.22889 -0.57325 -0.71372 -0.66166 D36 -0.04758 0.00077 0.23129 0.57871 0.72060 0.67302 D37 -2.84410 0.00052 0.11476 0.28225 0.26782 -2.57628 D38 -0.04684 0.00078 0.23471 0.58875 0.73546 0.68861 D39 -2.84914 0.00054 0.11228 0.27680 0.25898 -2.59016 D40 2.84878 -0.00040 -0.10969 -0.26898 -0.24994 2.59884 D41 0.04648 -0.00064 -0.23213 -0.58093 -0.72642 -0.67993 D42 -1.19019 0.00015 -0.00483 -0.01745 -0.02232 -1.21251 D43 0.94714 -0.00002 -0.01130 -0.02659 -0.03791 0.90923 D44 3.03192 0.00037 -0.02177 -0.03080 -0.05289 2.97903 D45 2.93354 0.00026 -0.00886 -0.00913 -0.01789 2.91565 D46 -1.21231 0.00010 -0.01533 -0.01828 -0.03348 -1.24579 D47 0.87246 0.00049 -0.02580 -0.02248 -0.04846 0.82401 D48 0.90636 -0.00007 -0.00205 -0.01625 -0.01811 0.88825 D49 3.04370 -0.00024 -0.00852 -0.02540 -0.03371 3.00999 D50 -1.15471 0.00015 -0.01899 -0.02961 -0.04868 -1.20340 D51 2.67057 0.00035 -0.04215 -0.05842 -0.10062 2.56995 D52 -1.38955 -0.00079 -0.03230 -0.06027 -0.09257 -1.48211 D53 0.65354 0.00032 -0.03882 -0.04453 -0.08329 0.57024 D54 -1.34028 -0.00034 -0.11624 -0.29917 -0.43023 -1.77050 D55 0.35263 -0.00015 -0.11064 -0.28073 -0.39463 -0.04200 D56 1.47431 -0.00010 -0.00176 -0.00596 -0.00302 1.47129 D57 -3.11596 0.00009 0.00384 0.01247 0.03258 -3.08339 D58 1.33841 0.00047 0.11699 0.30050 0.43052 1.76893 D59 -0.35904 0.00030 0.11003 0.28103 0.39309 0.03405 D60 -1.47640 0.00021 0.00202 0.00636 0.00438 -1.47201 D61 3.10934 0.00004 -0.00494 -0.01310 -0.03304 3.07630 D62 2.61395 -0.00010 0.18267 0.15434 0.33701 2.95096 D63 -0.59115 0.00006 0.16741 0.42872 0.59562 0.00447 D64 0.43646 0.00014 0.17896 0.15260 0.33217 0.76863 D65 -2.76864 0.00029 0.16370 0.42699 0.59077 -2.17786 D66 -1.58809 0.00031 0.19432 0.17906 0.37356 -1.21453 D67 1.48999 0.00046 0.17906 0.45345 0.63216 2.12216 D68 -1.34919 -0.00040 -0.11537 -0.29376 -0.42308 -1.77227 D69 0.35293 -0.00031 -0.11070 -0.28007 -0.39344 -0.04051 D70 1.46912 -0.00018 -0.00262 -0.00772 -0.00519 1.46394 D71 -3.11194 -0.00009 0.00206 0.00597 0.02446 -3.08749 D72 1.34877 0.00038 0.11594 0.29442 0.42425 1.77302 D73 -0.35017 0.00022 0.11012 0.27879 0.39112 0.04095 D74 -1.46851 0.00015 0.00271 0.00739 0.00487 -1.46363 D75 3.11575 -0.00001 -0.00311 -0.00824 -0.02826 3.08748 D76 -3.10432 0.00010 0.02461 -0.11131 -0.08567 3.09320 D77 -0.02388 0.00025 0.01005 0.15314 0.16215 0.13827 D78 -1.35268 -0.00040 -0.11961 -0.30403 -0.43661 -1.78929 D79 0.35024 -0.00023 -0.11461 -0.28963 -0.40602 -0.05577 D80 1.47108 -0.00014 -0.00065 -0.00223 0.00119 1.47227 D81 -3.10918 0.00003 0.00435 0.01217 0.03178 -3.07740 D82 1.34469 0.00034 0.11761 0.30005 0.43209 1.77678 D83 -0.34944 0.00010 0.11205 0.28310 0.39834 0.04890 D84 -1.47824 0.00010 -0.00109 -0.00159 -0.00767 -1.48592 D85 3.11081 -0.00014 -0.00665 -0.01854 -0.04142 3.06939 D86 -1.77115 0.00021 0.02119 0.04471 0.07420 -1.69695 D87 1.07497 0.00018 0.02080 0.03755 0.06750 1.14247 D88 0.23888 0.00009 -0.00358 0.00083 -0.00155 0.23733 D89 3.08500 0.00006 -0.00397 -0.00634 -0.00825 3.07676 D90 1.77351 -0.00003 -0.02117 -0.04439 -0.07203 1.70149 D91 -1.07087 0.00007 -0.01800 -0.02513 -0.05086 -1.12173 D92 -0.24041 0.00000 0.00358 -0.00175 0.00086 -0.23956 D93 -3.08480 0.00010 0.00676 0.01751 0.02202 -3.06278 D94 -1.76041 -0.00005 0.01960 0.03538 0.06251 -1.69789 D95 1.07707 -0.00005 0.01932 0.03248 0.05960 1.13668 D96 0.23554 0.00003 -0.00536 -0.00745 -0.01198 0.22356 D97 3.07302 0.00003 -0.00564 -0.01035 -0.01489 3.05813 D98 1.76496 -0.00013 -0.02022 -0.03927 -0.06775 1.69721 D99 -1.07413 -0.00018 -0.02216 -0.03989 -0.07061 -1.14475 D100 -0.23627 -0.00005 0.00583 0.00770 0.01265 -0.22362 D101 -3.07536 -0.00011 0.00389 0.00708 0.00978 -3.06558 D102 -1.77738 0.00007 0.01849 0.03512 0.06047 -1.71691 D103 1.05042 -0.00001 0.01112 0.01303 0.03259 1.08301 D104 0.24917 -0.00002 0.00354 0.01459 0.01853 0.26770 D105 3.07697 -0.00010 -0.00384 -0.00749 -0.00935 3.06762 D106 1.76544 -0.00010 -0.02111 -0.04056 -0.06944 1.69600 D107 -1.06345 -0.00002 -0.01386 -0.01912 -0.04212 -1.10557 D108 -0.25505 0.00000 -0.00503 -0.01749 -0.02280 -0.27785 D109 -3.08395 0.00008 0.00222 0.00395 0.00452 -3.07942 D110 -0.43268 -0.00007 -0.00224 -0.00273 -0.03709 -0.46977 D111 2.38357 -0.00013 -0.00985 -0.03039 -0.07045 2.31311 D112 -2.42168 -0.00019 -0.00338 -0.00659 -0.02153 -2.44321 D113 0.39457 -0.00024 -0.01100 -0.03425 -0.05490 0.33967 D114 -0.67680 -0.00006 -0.00319 -0.00347 -0.01066 -0.68746 D115 -2.39778 -0.00013 0.00470 0.00736 0.00312 -2.39466 D116 3.08402 -0.00015 0.01115 0.01556 0.01971 3.10372 D117 0.97558 0.00023 0.00352 0.01790 0.03524 1.01082 D118 -0.74539 0.00016 0.01142 0.02874 0.04902 -0.69638 D119 -1.54679 0.00014 0.01786 0.03694 0.06560 -1.48118 D120 0.43387 -0.00003 0.00229 0.00460 0.03887 0.47275 D121 -2.38613 -0.00005 0.00590 0.01704 0.05294 -2.33320 D122 2.41923 0.00013 0.00390 0.00975 0.02437 2.44360 D123 -0.40078 0.00011 0.00751 0.02219 0.03844 -0.36234 D124 0.68984 0.00009 0.00565 0.00867 0.01728 0.70712 D125 2.39965 0.00016 -0.00114 0.00000 0.00661 2.40626 D126 -3.08097 0.00017 -0.00869 -0.01047 -0.01325 -3.09422 D127 -0.96527 -0.00011 -0.00117 -0.01060 -0.02536 -0.99064 D128 0.74453 -0.00004 -0.00796 -0.01928 -0.03603 0.70851 D129 1.54710 -0.00003 -0.01551 -0.02975 -0.05590 1.49120 D130 -1.50875 0.00011 -0.01514 -0.02540 -0.03875 -1.54750 D131 3.11753 -0.00001 -0.00705 -0.01249 -0.01909 3.09845 D132 1.35280 0.00010 -0.01768 -0.03578 -0.05229 1.30051 D133 -0.30409 -0.00002 -0.00959 -0.02288 -0.03264 -0.33673 D134 1.51143 -0.00011 0.01330 0.01946 0.03106 1.54248 D135 -3.10401 -0.00003 0.00549 0.00744 0.01250 -3.09150 D136 -1.34805 0.00003 0.01904 0.04302 0.06141 -1.28664 D137 0.31971 0.00011 0.01123 0.03100 0.04285 0.36256 D138 -0.43098 0.00007 -0.00272 -0.00607 -0.04082 -0.47180 D139 2.38355 0.00013 -0.00488 -0.01248 -0.04774 2.33582 D140 -2.41663 -0.00023 -0.00682 -0.01710 -0.03448 -2.45111 D141 0.39790 -0.00016 -0.00898 -0.02351 -0.04139 0.35651 D142 -0.68918 -0.00001 -0.00247 -0.00253 -0.00782 -0.69699 D143 3.07313 -0.00003 0.01073 0.01643 0.02151 3.09464 D144 -2.41008 -0.00001 0.00673 0.01102 0.01024 -2.39984 D145 0.96750 0.00017 0.00243 0.01259 0.02852 0.99602 D146 -1.55338 0.00014 0.01564 0.03155 0.05785 -1.49553 D147 -0.75340 0.00017 0.01164 0.02614 0.04658 -0.70683 D148 0.43246 -0.00004 0.00131 0.00457 0.03782 0.47028 D149 -2.37770 -0.00009 0.00545 0.01389 0.04974 -2.32796 D150 2.42183 0.00021 0.00441 0.01313 0.02826 2.45009 D151 -0.38833 0.00016 0.00855 0.02245 0.04018 -0.34814 D152 0.67544 0.00006 0.00405 0.00577 0.01255 0.68799 D153 2.39767 0.00010 -0.00516 -0.00766 -0.00523 2.39244 D154 -3.08444 0.00009 -0.01047 -0.01443 -0.01915 -3.10359 D155 -0.97745 -0.00017 -0.00177 -0.01100 -0.02668 -1.00413 D156 0.74479 -0.00014 -0.01098 -0.02443 -0.04447 0.70032 D157 1.54585 -0.00014 -0.01629 -0.03120 -0.05838 1.48747 D158 -0.42068 -0.00005 0.00374 0.00705 -0.02172 -0.44239 D159 2.38136 -0.00007 -0.00834 -0.02303 -0.06215 2.31921 D160 -2.40901 -0.00019 0.00151 0.00147 -0.00759 -2.41660 D161 0.39303 -0.00021 -0.01057 -0.02860 -0.04803 0.34500 D162 -0.68664 -0.00012 -0.00347 -0.00432 -0.01067 -0.69731 D163 -2.40864 -0.00012 0.00656 0.01103 0.00982 -2.39882 D164 3.07583 -0.00012 0.01085 0.01573 0.02071 3.09653 D165 0.97148 0.00016 0.00225 0.01279 0.02860 1.00008 D166 -0.75051 0.00016 0.01229 0.02815 0.04909 -0.70143 D167 -1.54923 0.00016 0.01657 0.03285 0.05998 -1.48926 D168 0.42910 0.00008 -0.00125 -0.00239 0.02898 0.45808 D169 -2.37026 0.00009 0.01119 0.02884 0.07065 -2.29961 D170 2.40952 0.00024 0.00139 0.00489 0.01802 2.42754 D171 -0.38984 0.00026 0.01383 0.03612 0.05968 -0.33015 D172 0.68608 0.00008 0.00150 0.00038 0.00544 0.69152 D173 -3.07791 0.00017 -0.01157 -0.01714 -0.02224 -3.10015 D174 2.40255 0.00015 -0.00611 -0.01013 -0.00767 2.39489 D175 -0.97278 -0.00026 -0.00546 -0.02039 -0.03942 -1.01220 D176 1.54642 -0.00017 -0.01853 -0.03792 -0.06711 1.47932 D177 0.74370 -0.00019 -0.01308 -0.03091 -0.05253 0.69117 D178 -1.51713 0.00009 -0.01525 -0.02681 -0.04042 -1.55755 D179 3.09865 0.00006 -0.00421 -0.00841 -0.01216 3.08649 D180 1.33893 0.00006 -0.01744 -0.03311 -0.05008 1.28885 D181 -0.32847 0.00003 -0.00639 -0.01471 -0.02183 -0.35029 D182 1.51437 -0.00010 0.01717 0.03010 0.04550 1.55987 D183 -3.10218 -0.00003 0.00541 0.01044 0.01543 -3.08675 D184 -1.34318 -0.00013 0.01741 0.03321 0.04989 -1.29328 D185 0.32345 -0.00006 0.00565 0.01356 0.01982 0.34328 D186 -1.49428 0.00005 -0.00974 -0.01322 -0.02093 -1.51521 D187 3.11907 0.00002 -0.00199 -0.00082 -0.00206 3.11701 D188 1.34497 -0.00007 -0.02100 -0.04321 -0.06374 1.28123 D189 -0.32487 -0.00010 -0.01325 -0.03081 -0.04486 -0.36973 D190 1.50110 -0.00014 0.00754 0.00787 0.01321 1.51431 D191 -3.10832 -0.00008 -0.00272 -0.00858 -0.01226 -3.12057 D192 -1.34318 -0.00003 0.01782 0.03542 0.05244 -1.29075 D193 0.33058 0.00003 0.00756 0.01897 0.02697 0.35755 D194 1.04126 -0.00015 -0.00180 -0.00886 -0.02422 1.01705 D195 -1.04395 0.00022 0.00533 0.01510 0.03377 -1.01018 D196 -1.02878 0.00010 0.00003 0.00494 0.01805 -1.01073 D197 1.05486 -0.00023 -0.00642 -0.01733 -0.03714 1.01772 D198 -0.72886 -0.00005 -0.00288 -0.00820 -0.00257 -0.73143 D199 -0.72811 0.00004 -0.00663 -0.01254 -0.01097 -0.73908 D200 0.73571 -0.00007 -0.00153 -0.00382 -0.01332 0.72239 D201 0.73647 0.00001 -0.00528 -0.00817 -0.02172 0.71475 D202 0.71468 0.00005 0.00367 0.00761 0.00295 0.71763 D203 0.70479 -0.00001 0.01229 0.02202 0.02613 0.73092 D204 -0.74578 0.00004 0.00226 0.00428 0.01462 -0.73117 D205 -0.75567 -0.00002 0.01088 0.01869 0.03780 -0.71787 D206 1.04916 -0.00023 -0.00643 -0.01726 -0.03683 1.01232 D207 -1.04233 0.00021 0.00256 0.01123 0.02728 -1.01505 D208 -0.73793 0.00012 0.00208 0.00491 0.01501 -0.72292 D209 -0.74362 0.00000 0.00656 0.00878 0.02357 -0.72005 D210 0.73200 0.00005 0.00391 0.00750 0.00304 0.73504 D211 0.72632 -0.00006 0.00839 0.01137 0.01159 0.73791 Item Value Threshold Converged? Maximum Force 0.005094 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 2.261430 0.001800 NO RMS Displacement 0.229649 0.001200 NO Predicted change in Energy=-1.794445D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.010610 0.701126 -3.874055 2 6 0 -5.191265 -1.193632 -8.714258 3 34 0 -4.507902 -0.463068 1.738150 4 6 0 -4.523705 -0.421591 -7.580670 5 48 0 -2.133989 -0.254397 0.439573 6 6 0 -3.364217 0.529663 -7.977766 7 48 0 -5.777876 1.884205 1.203072 8 6 0 -2.080642 -0.145951 -8.451922 9 48 0 -5.899924 -2.330951 0.334697 10 8 0 -1.108105 0.424021 -8.993425 11 1 0 -3.648033 1.217671 -8.777072 12 34 0 -2.271902 0.639750 -4.045448 13 8 0 -5.707681 -2.307344 -8.597331 14 34 0 -6.306403 3.021997 -3.208243 15 8 0 -4.782470 -0.717975 -9.951037 16 34 0 -6.410846 -1.656297 -4.093191 17 8 0 -2.214540 -1.521157 -8.437493 18 34 0 -0.666563 1.988215 0.237468 19 1 0 -5.051789 -1.321193 -10.684764 20 34 0 -0.785351 -2.327764 -0.620574 21 1 0 -1.408304 -1.964522 -8.782765 22 48 0 -1.585192 -1.808536 -3.125236 23 16 0 -5.834364 0.590204 -6.662092 24 48 0 -1.460536 2.513850 -2.267715 25 34 0 -8.440009 2.148511 0.980262 26 1 0 -4.148785 -1.172367 -6.877865 27 34 0 -4.567830 4.284008 1.060591 28 34 0 -4.810184 -4.561371 -0.707470 29 1 0 -3.087185 1.141615 -7.106497 30 34 0 -8.569941 -2.368554 0.052835 31 48 0 -4.550835 4.306085 -1.621156 32 48 0 -8.385107 2.192717 -1.701359 33 48 0 -8.534787 -1.359103 -2.427305 34 48 0 -4.743216 -3.588275 -3.196967 35 48 0 -1.877532 4.125127 1.411878 36 48 0 -2.116792 -4.676429 -0.319491 37 34 0 -2.315908 4.982871 -3.070048 38 34 0 -2.524148 -3.770353 -4.800683 39 48 0 -1.130129 6.270830 -1.077490 40 34 0 -0.523687 6.432914 1.390491 41 48 0 -1.446277 -5.778261 -3.429887 42 34 0 -0.899352 -6.888872 -1.205418 43 48 0 -9.756776 -0.221034 1.248842 44 34 0 -10.116841 0.708157 -3.224434 45 34 0 -12.424756 -0.125435 1.164770 46 48 0 -11.896711 0.358896 -1.282502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.200991 0.000000 3 Se 5.753687 10.500168 0.000000 4 C 3.903404 1.525354 9.318925 0.000000 5 Cd 5.272131 9.696479 2.713910 8.370364 0.000000 6 C 4.424980 2.617302 9.833237 1.551445 8.542822 7 Cd 5.269307 10.400510 2.721917 9.167538 4.293538 8 C 5.500828 3.292784 10.479967 2.608374 8.892316 9 Cd 5.262886 9.147637 2.719631 8.257884 4.301783 10 O 6.443157 4.400788 11.292132 3.791736 9.512841 11 H 5.114979 2.863545 10.683359 2.210285 9.455468 12 Se 2.744751 5.803598 6.298088 4.323754 4.575362 13 O 5.643238 1.233172 10.567071 2.447746 9.932346 14 Se 2.740224 7.023622 6.312454 5.844179 6.438195 15 O 6.244646 1.386718 11.695190 2.402800 10.732853 16 Se 2.750659 4.801634 6.248962 4.153108 6.387705 17 O 5.794955 3.007451 10.484406 2.697301 8.967356 18 Se 6.118167 10.522855 4.797574 9.044777 2.687656 19 H 7.104732 1.979550 12.464388 3.274684 11.549999 20 Se 6.132873 9.284721 4.785191 8.127221 2.691019 21 H 6.646633 3.861316 11.070299 3.678505 9.407586 22 Cd 4.311916 6.679748 5.831383 5.514469 3.927389 23 S 2.909300 2.794106 8.569303 1.893499 8.052315 24 Cd 4.297595 8.319957 5.847686 6.799067 3.930158 25 Se 6.117197 10.756764 4.780816 9.758710 6.769948 26 H 3.643569 2.111765 8.652617 1.094606 7.645062 27 Se 6.114232 11.222339 4.795562 9.839512 5.187135 28 Se 6.145024 8.694570 4.782104 8.028743 5.198822 29 H 3.787119 3.530641 9.100616 2.175326 7.733085 30 Se 6.124724 9.468780 4.792841 8.856245 6.785330 31 Cd 4.275825 8.998285 5.833661 7.607067 5.557495 32 Cd 4.281669 8.417170 5.823756 7.504088 7.046165 33 Cd 4.330988 7.122661 5.862568 6.597338 7.099971 34 Cd 4.350737 6.031215 5.846167 5.412293 5.580970 35 Cd 7.034276 11.908343 5.298758 10.418291 4.493482 36 Cd 7.065919 9.594496 5.263431 8.753376 4.486741 37 Se 5.122615 8.847257 7.588271 7.377553 6.307100 38 Se 5.199544 5.391574 7.591426 4.789651 6.322536 39 Cd 7.341696 11.425026 8.042546 9.929562 6.774053 40 Se 8.983391 13.492829 7.971788 11.977734 6.943879 41 Cd 7.408388 7.935258 8.020812 7.442679 6.779287 42 Se 9.035050 10.355623 7.935816 9.777805 6.945976 43 Cd 7.044186 11.002418 5.277185 10.265745 7.665697 44 Se 5.147393 7.616841 7.580185 7.178878 8.836141 45 Se 9.002362 12.290632 7.944768 11.789700 10.317094 46 Cd 7.365573 10.129381 8.024616 9.728170 9.932393 6 7 8 9 10 6 C 0.000000 7 Cd 9.588969 0.000000 8 C 1.526054 10.536127 0.000000 9 Cd 9.149314 4.305404 9.826790 0.000000 10 O 2.476442 11.309617 1.250569 10.842751 0.000000 11 H 1.092153 10.226621 2.102832 10.034344 2.669818 12 Se 4.082694 6.433311 4.480057 6.416641 5.087576 13 O 3.731527 10.659358 4.224710 8.934127 5.364080 14 Se 6.133232 4.586241 7.442387 6.432083 8.200007 15 O 2.731637 11.496796 3.142361 10.471233 3.965115 16 Se 5.399101 6.402047 6.326954 4.508036 7.513925 17 O 2.395614 10.827481 1.381784 9.549300 2.305857 18 Se 8.768967 5.202762 9.058686 6.786215 9.372889 19 H 3.688008 12.333791 3.898011 11.098083 4.632391 20 Se 8.303235 6.781716 8.232138 5.203019 8.819361 21 H 3.270257 11.559533 1.966900 10.170400 2.416534 22 Cd 5.672667 7.067473 5.602075 5.555264 6.296631 23 S 2.799337 7.971100 4.223250 7.582381 5.272594 24 Cd 6.337641 5.575145 6.760436 7.067730 7.051721 25 Se 10.422601 2.684483 11.604835 5.189832 12.498205 26 H 2.173070 8.791935 2.794351 7.511981 4.033582 27 Se 9.860816 2.691388 10.784180 6.786684 11.311606 28 Se 8.992589 6.792058 9.323243 2.692289 10.354544 29 H 1.100156 8.765854 2.116867 8.679952 2.827048 30 Se 9.999489 5.215806 10.926200 2.685117 12.054555 31 Cd 7.488386 3.917576 8.519498 7.049514 9.015163 32 Cd 8.207824 3.915169 9.528156 5.548444 10.452621 33 Cd 7.817279 5.594573 8.912000 3.938991 10.072193 34 Cd 6.458722 7.097809 6.823008 3.923199 7.931675 35 Cd 10.163809 4.503112 10.750716 7.682506 11.070706 36 Cd 9.343909 7.665746 9.309294 4.499035 10.112822 37 Se 6.709375 6.312409 7.438059 8.827765 7.571545 38 Se 5.411996 8.865994 5.163771 6.311883 6.097297 39 Cd 9.250187 6.785646 9.821445 9.936591 9.841122 40 Se 11.431589 6.952150 11.940631 10.335568 12.011413 41 Cd 8.009469 9.946881 7.572725 6.774290 8.338802 42 Se 10.342867 10.323163 9.968663 6.939187 10.685272 43 Cd 11.249829 4.501751 12.370670 4.490292 13.420866 44 Se 8.259780 6.309715 9.624792 6.299681 10.701370 45 Se 12.888308 6.944143 14.123805 6.937345 15.217011 46 Cd 10.847082 6.778258 12.165964 6.768461 13.261094 11 12 13 14 15 11 H 0.000000 12 Se 4.961451 0.000000 13 O 4.086586 6.419468 0.000000 14 Se 6.429182 4.759538 7.602803 0.000000 15 O 2.532166 6.559142 2.283557 7.859710 0.000000 16 Se 6.150737 4.733388 4.604951 4.762402 6.151944 17 O 3.109886 4.895188 3.584086 8.045411 3.087100 18 Se 9.526009 4.768527 11.041665 6.689501 11.316793 19 H 3.472124 7.460132 2.400013 8.737031 0.987299 20 Se 9.343100 4.769250 9.373281 8.111595 10.277448 21 H 3.891372 5.474505 4.317008 8.940473 3.782029 22 Cd 6.734723 2.704157 6.869319 6.755055 7.616002 23 S 3.105945 4.420454 3.486686 4.250355 3.692556 24 Cd 6.988345 2.707564 9.019213 4.962382 8.972925 25 Se 10.910320 8.098127 10.911029 4.781090 11.878032 26 H 3.093545 3.850849 2.583581 5.976130 3.170555 27 Se 10.345437 6.680085 11.748219 4.778938 12.096358 28 Se 9.993318 6.681066 8.254456 8.124039 10.010794 29 H 1.763847 3.207269 4.580928 5.394032 3.797825 30 Se 10.726297 8.093894 9.111621 6.694495 10.823438 31 Cd 7.846049 4.951034 9.682084 2.692535 9.730455 32 Cd 8.570666 6.728874 8.658730 2.698039 9.460884 33 Cd 8.416631 6.770342 6.852803 4.976906 8.431932 34 Cd 7.445409 4.970262 5.633374 6.792597 7.338776 35 Cd 10.742564 6.487356 12.499239 6.494406 12.688977 36 Cd 10.421890 6.493734 9.328970 9.228406 10.749041 37 Se 6.965731 4.451521 9.757162 4.448390 9.269929 38 Se 6.477281 4.481408 5.166218 7.935826 6.398686 39 Cd 9.547660 6.466953 12.291747 6.472158 11.871092 40 Se 11.846504 8.134276 14.248596 8.137722 14.067790 41 Cd 9.076518 6.500111 7.543825 10.055570 8.902926 42 Se 11.428089 8.162709 9.937343 11.466159 11.386151 43 Cd 11.828168 9.208355 10.848732 6.502916 12.264908 44 Se 8.540309 7.888080 7.576408 4.457976 8.702676 45 Se 13.329479 11.437321 12.049001 8.152534 13.502474 46 Cd 11.177959 10.017470 9.945836 6.484762 11.265682 16 17 18 19 20 16 Se 0.000000 17 O 6.041540 0.000000 18 Se 8.064357 9.485087 0.000000 19 H 6.738558 3.624941 12.226101 0.000000 20 Se 6.645008 7.987329 4.402048 10.977413 0.000000 21 H 6.863857 0.982753 9.876180 4.160103 8.193985 22 Cd 4.924129 5.357121 5.154316 8.330742 2.680051 23 S 3.460975 4.551155 8.732957 4.521918 8.396845 24 Cd 6.725181 7.410531 2.680042 9.922266 5.158505 25 Se 6.658378 11.870848 7.810499 12.632961 9.010743 26 H 3.620155 2.509062 8.528958 3.915360 7.197314 27 Se 8.077463 11.377676 4.600878 13.023281 7.800577 28 Se 4.739692 8.702501 7.807662 10.493022 4.603893 29 H 5.287253 3.102163 7.778815 4.767503 7.707284 30 Se 4.728481 10.639308 9.026567 11.347703 7.813769 31 Cd 6.717187 9.267010 4.890253 10.680178 7.693373 32 Cd 4.943024 9.861251 7.960954 10.205888 8.908375 33 Cd 2.715627 8.723196 8.956255 8.962050 8.016005 34 Cd 2.704948 6.174973 7.714382 7.829558 4.887881 35 Cd 9.180500 11.358001 2.722513 13.640639 6.852994 36 Cd 6.465362 8.710181 6.843307 11.283204 2.716545 37 Se 7.867267 8.433393 4.756886 10.257200 7.860529 38 Se 4.480647 4.287321 7.873672 6.856366 4.751610 39 Cd 9.990984 10.773144 4.503864 12.857602 8.617625 40 Se 11.408977 12.755999 4.594043 15.047979 8.992349 41 Cd 6.486717 6.617347 8.624129 9.246535 4.498332 42 Se 8.129922 9.101922 8.996599 11.751586 4.599863 43 Cd 6.464716 12.345069 9.409337 12.874711 9.403164 44 Se 4.481047 9.725852 10.145495 9.242810 10.152517 45 Se 8.133683 14.085453 11.982591 14.007209 11.979710 46 Cd 6.485037 12.184947 11.449070 11.750667 11.450704 21 22 23 24 25 21 H 0.000000 22 Cd 5.662443 0.000000 23 S 5.532982 6.026505 0.000000 24 Cd 7.905974 4.408390 6.491637 0.000000 25 Se 12.715291 8.916380 8.223338 7.706872 0.000000 26 H 3.430217 4.589003 2.448345 6.486013 9.549503 27 Se 12.079669 7.970970 8.653794 4.885321 4.422733 28 Se 9.139300 4.881010 7.940101 7.982059 7.813232 29 H 3.908530 5.177819 2.836995 5.286098 9.749986 30 Se 11.380691 7.694184 7.831212 8.931208 4.613121 31 Cd 10.024204 6.960308 6.392672 3.630440 5.152492 32 Cd 10.775192 8.017250 5.803725 6.955112 2.682547 33 Cd 9.567924 6.998998 5.387533 8.066615 4.891202 34 Cd 6.705174 3.625704 5.536911 6.991097 8.001639 35 Cd 11.884223 7.475240 9.661325 4.038502 6.867270 36 Cd 8.915347 4.047173 9.043581 7.478393 9.394266 37 Se 9.040196 6.830827 6.676664 2.733398 7.870402 38 Se 4.512550 2.745449 5.782459 6.858456 10.171022 39 Cd 11.281386 8.347244 9.251331 3.954832 8.640729 40 Se 13.220992 9.457277 11.277618 5.442354 9.010691 41 Cd 6.572622 3.983821 8.382112 8.373169 11.454056 42 Se 9.051212 5.474111 10.491244 9.479166 11.971340 43 Cd 13.167000 9.403590 8.867148 9.416654 2.724106 44 Se 10.671312 8.895651 5.492815 8.894238 4.750353 45 Se 14.956534 11.778502 10.256958 11.788210 4.591632 46 Cd 13.101867 10.696768 8.108363 10.701787 4.502401 26 27 28 29 30 26 H 0.000000 27 Se 9.641925 0.000000 28 Se 7.070826 9.023609 0.000000 29 H 2.556126 8.875149 8.743016 0.000000 30 Se 8.307352 7.828733 4.418403 9.676669 0.000000 31 Cd 7.603162 2.681892 8.918176 6.499623 7.969082 32 Cd 7.487753 5.154946 7.706206 7.641225 4.890456 33 Cd 6.251350 7.729611 5.204328 7.604262 2.677932 34 Cd 4.442856 8.951559 2.673761 6.355999 5.166503 35 Cd 10.096627 2.717784 9.409959 9.106443 9.423547 36 Cd 7.708418 9.391574 2.723623 8.991927 6.863530 37 Se 7.466315 4.756232 10.143754 5.625214 10.144396 38 Se 3.701846 10.168772 4.754584 5.455384 7.878660 39 Cd 9.907462 4.509616 11.446235 8.154007 11.457198 40 Se 11.804548 4.591484 11.985400 10.332869 11.999891 41 Cd 6.356600 11.452412 4.495358 8.005918 8.631456 42 Se 8.684117 11.976050 4.578189 10.202846 8.991907 43 Cd 9.919575 6.874300 6.865454 10.777381 2.729626 44 Se 7.245801 7.870176 7.890732 8.042037 4.753898 45 Se 11.587569 9.010290 9.009136 12.538321 4.596475 46 Cd 9.679010 8.637656 8.646304 10.589585 4.504388 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.378858 0.000000 33 Cd 6.972526 3.628338 0.000000 34 Cd 8.052398 6.994290 4.465154 0.000000 35 Cd 4.047047 7.468265 9.441142 9.431339 0.000000 36 Cd 9.397045 9.401410 7.525835 4.045003 8.973421 37 Se 2.748132 6.818610 8.905516 8.909123 4.584273 38 Se 8.913232 8.917111 6.897451 2.743961 10.067405 39 Cd 3.982088 8.345952 10.717595 10.712073 3.370401 40 Se 5.459977 9.452023 11.809693 11.801416 2.675675 41 Cd 10.705317 10.708486 8.413150 3.964858 11.032033 42 Se 11.782751 11.779548 9.506378 5.443849 11.362889 43 Cd 7.472183 4.051093 4.037637 7.499288 8.999899 44 Se 6.818798 2.742732 2.722476 6.880111 10.052725 45 Se 9.455071 5.468755 5.436616 9.487996 11.374193 46 Cd 8.346070 3.983680 3.945203 8.391533 11.037578 36 37 38 39 40 36 Cd 0.000000 37 Se 10.045262 0.000000 38 Se 4.589989 8.925099 0.000000 39 Cd 11.017738 2.652395 10.799574 0.000000 40 Se 11.352513 5.021065 12.101205 2.546561 0.000000 41 Cd 3.367222 10.802208 2.659433 12.280647 13.160548 42 Se 2.676178 12.100486 5.029021 13.162346 13.577550 43 Cd 8.982181 10.054847 10.074986 11.044236 11.381785 44 Se 10.071407 8.896717 8.954921 10.784882 12.087141 45 Se 11.365241 12.092033 12.119987 13.172263 13.590376 46 Cd 11.042133 10.787412 10.829277 12.284636 13.167546 41 42 43 44 45 41 Cd 0.000000 42 Se 2.545750 0.000000 43 Cd 11.038010 11.355061 0.000000 44 Se 10.830259 12.114181 4.582929 0.000000 45 Se 13.175443 13.571912 2.671015 5.028564 0.000000 46 Cd 12.308027 13.171104 3.365017 2.657258 2.550009 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.178689 -0.011771 2.375113 2 6 0 -2.986333 -1.809305 6.367143 3 34 0 0.586778 0.064624 -3.326916 4 6 0 -2.508608 -0.705414 5.429109 5 48 0 -1.242918 1.860634 -2.437047 6 6 0 -2.741265 0.754333 5.900270 7 48 0 2.834832 0.628689 -1.899709 8 6 0 -4.193496 1.222461 5.927169 9 48 0 -0.262982 -2.327151 -2.350337 10 8 0 -4.614711 2.278325 6.448373 11 1 0 -2.355613 0.931323 6.906622 12 34 0 -2.050118 1.972001 2.065171 13 8 0 -3.375110 -2.921529 6.003106 14 34 0 2.471868 0.616843 2.672131 15 8 0 -3.341212 -1.294219 7.604776 16 34 0 -0.959867 -2.634033 2.092924 17 8 0 -5.043170 0.213176 5.516407 18 34 0 -0.725448 4.421357 -1.805844 19 1 0 -3.826562 -1.956105 8.153504 20 34 0 -3.890896 1.402037 -2.297445 21 1 0 -5.984302 0.490632 5.572013 22 48 0 -3.860439 0.939287 0.342178 23 16 0 -0.659320 -0.933575 5.092335 24 48 0 -0.694579 3.967176 0.835253 25 34 0 4.663026 -1.196910 -1.170777 26 1 0 -3.028610 -0.864289 4.479099 27 34 0 3.646440 3.106940 -1.234024 28 34 0 -2.844904 -3.080992 -2.232761 29 1 0 -2.208671 1.439342 5.223922 30 34 0 1.343836 -4.363559 -1.656773 31 48 0 2.748661 2.908094 1.285301 32 48 0 3.755911 -1.352868 1.348921 33 48 0 1.177841 -3.877935 0.971522 34 48 0 -3.059508 -2.596549 0.387975 35 48 0 1.915382 5.034164 -2.055965 36 48 0 -4.535633 -1.119345 -3.076266 37 34 0 1.278691 4.897998 2.481836 38 34 0 -5.159067 -1.200344 1.470465 39 48 0 2.063117 6.801813 0.809902 40 34 0 2.611713 7.568735 -1.555652 41 48 0 -6.769530 -1.612191 -0.605438 42 34 0 -7.135321 -1.753036 -3.120832 43 48 0 3.983576 -3.723937 -1.927900 44 34 0 3.348029 -3.753754 2.610649 45 34 0 5.746754 -5.653929 -1.379577 46 48 0 4.913565 -5.146388 0.976424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0095390 0.0093669 0.0068384 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5328.9283322450 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20178 LenP2D= 50089. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7525 S= 0.5012 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. EnCoef did 1 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1384.37636619 A.U. after 23 cycles Convg = 0.2970D-08 -V/T = 2.1932 = 0.0000 = 0.0000 = 0.5000 = 0.7528 S= 0.5014 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7528, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20178 LenP2D= 50089. 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 0.000556612 0.003957122 -0.005856705 2 6 0.041064133 -0.016003016 -0.004741245 3 34 -0.000776108 0.000704411 -0.003867695 4 6 0.000156999 0.004962331 0.001046006 5 48 -0.000078494 -0.000618459 0.003701499 6 6 0.006326383 0.004032292 0.006318096 7 48 0.001352933 -0.001178514 0.003758106 8 6 -0.004939386 0.004561045 -0.028639798 9 48 0.001313159 -0.000012927 0.004217674 10 8 -0.010614501 -0.006612554 0.017138714 11 1 -0.002637224 0.000489697 -0.000512456 12 34 -0.000554036 -0.001161761 0.002178681 13 8 -0.017483617 0.000856784 0.003680766 14 34 0.000096117 -0.001531197 0.001924742 15 8 -0.009045965 0.008378688 -0.006154641 16 34 -0.000782424 -0.000002949 0.001629620 17 8 0.006623777 -0.003514742 0.006912573 18 34 0.001740548 -0.001902565 -0.000666706 19 1 -0.001328574 0.001718249 0.003534877 20 34 0.001830214 0.001806901 0.000035827 21 1 0.000806632 -0.001387517 -0.000816893 22 48 0.000930600 0.002355828 -0.000873816 23 16 -0.005347541 0.001075776 0.005268020 24 48 0.000855612 -0.001852168 -0.001777341 25 34 0.000180045 0.002045640 0.000119891 26 1 -0.002229512 0.000052829 -0.000636170 27 34 -0.003062484 0.000281773 0.000221033 28 34 -0.003179978 -0.000409495 -0.000073595 29 1 -0.001221645 -0.000610716 -0.000720816 30 34 0.000196382 -0.002249102 -0.000808952 31 48 -0.001544840 0.000599783 -0.000874719 32 48 0.001344328 0.002414748 -0.000787093 33 48 0.000788237 -0.001652426 -0.001682125 34 48 -0.000821342 -0.000664506 -0.001971407 35 48 0.001922433 0.002709442 0.000553217 36 48 0.001732033 -0.002791568 -0.000556680 37 34 0.001521278 0.003049925 0.000205752 38 34 0.001346200 -0.002616033 -0.000325415 39 48 -0.000336705 -0.000285547 -0.000160023 40 34 0.000592782 0.000797557 0.000339493 41 48 -0.000518466 0.000734572 -0.000207394 42 34 0.000606928 -0.000949485 -0.000065792 43 48 -0.002360275 0.000189178 0.000437245 44 34 -0.004207785 0.000147908 -0.000168744 45 34 -0.001309446 -0.000016896 -0.000304587 46 48 0.000495980 0.000101666 0.000028975 ------------------------------------------------------------------- Cartesian Forces: Max 0.041064133 RMS 0.005643574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018689976 RMS 0.002184039 Search for a local minimum. Step number 12 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 DE= 5.03D-03 DEPred=-1.79D-02 R=-2.80D-01 Trust test=-2.80D-01 RLast= 3.28D+00 DXMaxT set to 1.23D+00 ITU= -1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.60279. Iteration 1 RMS(Cart)= 0.11903960 RMS(Int)= 0.04367511 Iteration 2 RMS(Cart)= 0.04459292 RMS(Int)= 0.01002086 Iteration 3 RMS(Cart)= 0.00833899 RMS(Int)= 0.00637867 Iteration 4 RMS(Cart)= 0.00032331 RMS(Int)= 0.00637280 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00637280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.18683 0.00037 0.00684 0.00000 0.01384 5.20067 R2 5.17827 0.00051 0.01043 0.00000 0.01750 5.19578 R3 5.19799 0.00131 0.00091 0.00000 0.00808 5.20607 R4 5.49778 -0.00157 -0.04120 0.00000 -0.04120 5.45658 R5 2.88250 -0.00049 0.00302 0.00000 0.00302 2.88552 R6 2.33036 0.00690 -0.00172 0.00000 -0.00172 2.32864 R7 2.62052 0.00274 -0.00442 0.00000 -0.00442 2.61610 R8 5.12855 0.00015 -0.03303 0.00000 -0.04947 5.07907 R9 5.14368 -0.00028 -0.03790 0.00000 -0.05433 5.08935 R10 5.13936 -0.00025 -0.03896 0.00000 -0.05538 5.08397 R11 2.93181 -0.00601 -0.00109 0.00000 -0.00109 2.93071 R12 3.57820 0.00718 0.00328 0.00000 0.00328 3.58148 R13 2.06851 -0.00121 0.00222 0.00000 0.00222 2.07073 R14 5.07893 0.00141 0.00700 0.00000 0.00313 5.08206 R15 5.08529 0.00138 0.00705 0.00000 0.00330 5.08859 R16 2.88383 -0.00208 -0.00557 0.00000 -0.00557 2.87825 R17 2.06387 0.00137 -0.00016 0.00000 -0.00016 2.06371 R18 2.07899 -0.00122 -0.00008 0.00000 -0.00008 2.07891 R19 5.07294 0.00183 0.01046 0.00000 0.00683 5.07976 R20 5.08599 0.00115 0.00378 0.00000 0.00005 5.08603 R21 2.36323 -0.01869 -0.01815 0.00000 -0.01815 2.34508 R22 2.61119 0.00422 0.00597 0.00000 0.00597 2.61717 R23 5.08769 0.00153 0.00630 0.00000 0.00257 5.09026 R24 5.07413 0.00192 0.01106 0.00000 0.00717 5.08131 R25 5.11012 -0.00020 -0.00945 0.00000 -0.00693 5.10319 R26 5.11655 0.00032 -0.00993 0.00000 -0.00722 5.10933 R27 5.08815 0.00079 -0.00400 0.00000 -0.00144 5.08671 R28 5.09856 0.00001 -0.00711 0.00000 -0.00463 5.09393 R29 1.86572 -0.00331 -0.00244 0.00000 -0.00244 1.86328 R30 5.13179 0.00035 -0.01520 0.00000 -0.01245 5.11934 R31 5.11161 0.00091 -0.01003 0.00000 -0.00737 5.10424 R32 1.85713 0.00157 0.00065 0.00000 0.00065 1.85778 R33 5.06455 0.00173 0.01768 0.00000 0.01881 5.08335 R34 5.14480 0.00310 0.04059 0.00000 0.04467 5.18947 R35 5.06456 0.00117 0.01823 0.00000 0.01919 5.08376 R36 5.13353 0.00312 0.04136 0.00000 0.04525 5.17878 R37 5.18815 0.00213 0.02950 0.00000 0.03022 5.21837 R38 5.16537 0.00237 0.03465 0.00000 0.03529 5.20067 R39 5.06928 0.00118 0.02051 0.00000 0.02145 5.09073 R40 5.14781 0.00273 0.03508 0.00000 0.03910 5.18691 R41 5.06804 0.00161 0.01921 0.00000 0.02019 5.08823 R42 5.13587 0.00333 0.04320 0.00000 0.04728 5.18314 R43 5.05268 0.00157 0.02146 0.00000 0.02245 5.07513 R44 5.14690 0.00340 0.04275 0.00000 0.04668 5.19358 R45 5.06056 0.00138 0.02131 0.00000 0.02244 5.08300 R46 5.15825 0.00292 0.03354 0.00000 0.03755 5.19579 R47 5.19322 0.00190 0.02571 0.00000 0.02639 5.21961 R48 5.18301 0.00260 0.02993 0.00000 0.03055 5.21356 R49 5.14473 0.00240 0.04219 0.00000 0.04291 5.18764 R50 5.18533 0.00138 0.02736 0.00000 0.02819 5.21352 R51 6.36913 -0.00040 -0.02596 0.00000 -0.02666 6.34247 R52 5.05629 0.00094 0.00508 0.00000 0.00522 5.06151 R53 6.36313 -0.00050 -0.02760 0.00000 -0.02830 6.33482 R54 5.05724 0.00102 0.00535 0.00000 0.00549 5.06273 R55 5.01230 -0.00052 -0.01100 0.00000 -0.01064 5.00166 R56 5.02560 -0.00092 -0.01684 0.00000 -0.01654 5.00906 R57 4.81230 0.00009 0.00284 0.00000 0.00312 4.81542 R58 4.81077 0.00011 0.00259 0.00000 0.00283 4.81360 R59 5.04749 0.00134 0.01101 0.00000 0.01115 5.05864 R60 6.35896 -0.00027 -0.02165 0.00000 -0.02234 6.33663 R61 5.02149 -0.00087 -0.01421 0.00000 -0.01388 5.00761 R62 4.81882 -0.00042 -0.00163 0.00000 -0.00138 4.81744 A1 2.10128 0.00031 -0.01168 0.00000 -0.01088 2.09039 A2 2.07578 -0.00008 -0.00111 0.00000 0.00042 2.07620 A3 1.79448 0.00143 0.01616 0.00000 0.01559 1.81007 A4 2.09962 -0.00037 -0.00393 0.00000 -0.00302 2.09660 A5 1.70242 0.00148 -0.04085 0.00000 -0.04183 1.66060 A6 1.31485 -0.00193 0.11157 0.00000 0.11074 1.42559 A7 2.17720 -0.00023 0.01125 0.00000 0.01524 2.19244 A8 1.93926 0.00453 0.00580 0.00000 0.00978 1.94904 A9 2.11507 0.00120 0.01408 0.00000 0.01808 2.13315 A10 1.82116 0.00030 0.15746 0.00000 0.20090 2.02206 A11 1.82720 0.00044 0.15613 0.00000 0.19983 2.02703 A12 1.82557 0.00040 0.15837 0.00000 0.20180 2.02737 A13 2.03442 -0.00495 -0.01108 0.00000 -0.01107 2.02335 A14 1.90503 0.00061 0.00030 0.00000 0.00028 1.90531 A15 1.85449 0.00076 0.00949 0.00000 0.00953 1.86402 A16 1.89004 0.00239 0.01281 0.00000 0.01279 1.90283 A17 1.90593 0.00227 -0.00969 0.00000 -0.00969 1.89624 A18 1.86723 -0.00088 -0.00153 0.00000 -0.00155 1.86568 A19 2.18673 0.00052 -0.04038 0.00000 -0.04056 2.14618 A20 2.17443 0.00031 -0.03360 0.00000 -0.03272 2.14171 A21 1.91733 -0.00071 0.04727 0.00000 0.06533 1.98266 A22 2.02271 -0.00540 -0.02215 0.00000 -0.02210 2.00061 A23 1.95990 -0.00078 -0.00344 0.00000 -0.00352 1.95638 A24 1.90344 0.00125 -0.00720 0.00000 -0.00712 1.89633 A25 1.84427 0.00332 0.02172 0.00000 0.02174 1.86601 A26 1.85514 0.00242 0.00078 0.00000 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0.03842 0.00000 0.03813 1.31936 D189 -0.36973 -0.00003 0.02704 0.00000 0.02682 -0.34291 D190 1.51431 -0.00094 -0.00796 0.00000 -0.00780 1.50651 D191 -3.12057 -0.00025 0.00739 0.00000 0.00749 -3.11308 D192 -1.29075 -0.00048 -0.03161 0.00000 -0.03122 -1.32197 D193 0.35755 0.00020 -0.01626 0.00000 -0.01593 0.34162 D194 1.01705 -0.00030 0.01460 0.00000 0.01827 1.03532 D195 -1.01018 0.00026 -0.02036 0.00000 -0.02399 -1.03417 D196 -1.01073 0.00020 -0.01088 0.00000 -0.01445 -1.02518 D197 1.01772 -0.00026 0.02239 0.00000 0.02603 1.04375 D198 -0.73143 -0.00009 0.00155 0.00000 -0.00082 -0.73225 D199 -0.73908 -0.00005 0.00661 0.00000 0.00431 -0.73477 D200 0.72239 0.00010 0.00803 0.00000 0.01028 0.73267 D201 0.71475 0.00014 0.01309 0.00000 0.01541 0.73016 D202 0.71763 0.00013 -0.00178 0.00000 0.00055 0.71818 D203 0.73092 0.00011 -0.01575 0.00000 -0.01346 0.71746 D204 -0.73117 -0.00022 -0.00881 0.00000 -0.01108 -0.74225 D205 -0.71787 -0.00024 -0.02279 0.00000 -0.02509 -0.74296 D206 1.01232 -0.00024 0.02220 0.00000 0.02578 1.03810 D207 -1.01505 0.00023 -0.01645 0.00000 -0.02012 -1.03517 D208 -0.72292 0.00000 -0.00905 0.00000 -0.01132 -0.73425 D209 -0.72005 -0.00015 -0.01420 0.00000 -0.01651 -0.73656 D210 0.73504 0.00010 -0.00183 0.00000 0.00049 0.73553 D211 0.73791 -0.00005 -0.00699 0.00000 -0.00469 0.73322 Item Value Threshold Converged? Maximum Force 0.018690 0.000450 NO RMS Force 0.002184 0.000300 NO Maximum Displacement 1.237535 0.001800 NO RMS Displacement 0.142091 0.001200 NO Predicted change in Energy=-4.161922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.032082 0.603460 -3.903039 2 6 0 -5.237058 -0.907969 -8.895074 3 34 0 -4.538654 -0.335203 1.210142 4 6 0 -4.555121 -0.316220 -7.663665 5 48 0 -1.967088 -0.247971 0.433395 6 6 0 -3.305210 0.560486 -7.936246 7 48 0 -5.845569 2.019605 1.211842 8 6 0 -2.094743 -0.204100 -8.455888 9 48 0 -5.951054 -2.475020 0.395189 10 8 0 -1.149240 0.275560 -9.100822 11 1 0 -3.510726 1.356566 -8.655016 12 34 0 -2.282481 0.547342 -4.005272 13 8 0 -6.218920 -1.652469 -8.883437 14 34 0 -6.325024 2.926383 -3.201608 15 8 0 -4.516956 -0.654006 -10.049831 16 34 0 -6.419445 -1.774435 -4.005503 17 8 0 -2.190784 -1.553840 -8.160841 18 34 0 -0.581502 2.046518 0.214616 19 1 0 -4.904086 -1.115363 -10.830529 20 34 0 -0.679053 -2.385651 -0.577681 21 1 0 -1.410212 -2.051441 -8.491870 22 48 0 -1.552481 -1.879030 -3.071208 23 16 0 -5.818348 0.697798 -6.679825 24 48 0 -1.452850 2.469962 -2.294869 25 34 0 -8.520080 2.183813 0.997637 26 1 0 -4.260007 -1.159447 -7.029144 27 34 0 -4.578875 4.386572 1.020386 28 34 0 -4.779718 -4.686224 -0.601953 29 1 0 -2.992520 1.030617 -6.992082 30 34 0 -8.629437 -2.451802 0.158621 31 48 0 -4.579137 4.287571 -1.670371 32 48 0 -8.418352 2.144416 -1.694054 33 48 0 -8.536758 -1.468851 -2.343433 34 48 0 -4.741982 -3.685043 -3.093716 35 48 0 -1.859452 4.206629 1.329117 36 48 0 -2.054466 -4.733195 -0.249710 37 34 0 -2.328421 4.941094 -3.132002 38 34 0 -2.508441 -3.893934 -4.699663 39 48 0 -1.142172 6.299519 -1.194773 40 34 0 -0.518386 6.524286 1.265663 41 48 0 -1.419543 -5.886755 -3.332520 42 34 0 -0.833086 -6.961385 -1.098755 43 48 0 -9.790871 -0.231420 1.290297 44 34 0 -10.159087 0.588193 -3.163584 45 34 0 -12.465885 -0.151691 1.228470 46 48 0 -11.943634 0.284074 -1.228395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.219851 0.000000 3 Se 5.221990 10.145502 0.000000 4 C 3.900719 1.526949 8.873842 0.000000 5 Cd 5.378084 9.906999 2.687731 8.500879 0.000000 6 C 4.387561 2.609166 9.272543 1.550867 8.514403 7 Cd 5.369286 10.539958 2.693167 9.268007 4.559659 8 C 5.478006 3.249994 9.971060 2.587208 8.890308 9 Cd 5.366220 9.448515 2.690323 8.458970 4.564339 10 O 6.496224 4.260672 10.870930 3.743747 9.583540 11 H 5.046085 2.857616 10.061811 2.207204 9.357166 12 Se 2.752074 5.895560 5.750630 4.392547 4.520371 13 O 5.594834 1.232262 10.316919 2.457974 10.337023 14 Se 2.749486 6.949927 5.769973 5.792839 6.502412 15 O 6.295206 1.384380 11.264506 2.410258 10.796514 16 Se 2.754933 5.104577 5.728151 4.357091 6.469729 17 O 5.554799 3.199380 9.737191 2.714586 8.695759 18 Se 6.232589 10.648458 4.724693 9.134522 2.689311 19 H 7.138686 1.974808 12.071451 3.284727 11.672801 20 Se 6.240325 9.598854 4.721987 8.337722 2.692765 21 H 6.420577 4.014331 10.337391 3.686104 9.122662 22 Cd 4.354575 6.959632 5.443398 5.705162 3.887737 23 S 2.887499 2.797090 8.059545 1.895235 8.143990 24 Cd 4.345221 8.324262 5.447590 6.797856 3.885231 25 Se 6.219347 10.872124 4.716180 9.848310 7.012392 26 H 3.671031 2.121218 8.285098 1.095783 7.859882 27 Se 6.225549 11.259739 4.725757 9.875706 5.352100 28 Se 6.240321 9.124705 4.719447 8.307536 5.355457 29 H 3.726186 3.523840 8.457687 2.169496 7.604209 30 Se 6.226771 9.790866 4.724425 9.074631 7.022768 31 Cd 4.331587 8.923163 5.446928 7.557450 5.640902 32 Cd 4.326775 8.443481 5.443796 7.524330 7.201968 33 Cd 4.360000 7.357079 5.467896 6.744395 7.236151 34 Cd 4.373834 6.450814 5.457652 5.680521 5.652788 35 Cd 7.100977 11.920630 5.274516 10.420793 4.545037 36 Cd 7.119894 9.975148 5.257822 8.984969 4.537786 37 Se 5.169077 8.711183 7.181828 7.289274 6.306267 38 Se 5.218230 5.827762 7.191115 5.076834 6.319367 39 Cd 7.410209 11.314177 7.831937 9.862189 6.797135 40 Se 9.063394 13.444138 7.950989 11.950759 6.975304 41 Cd 7.449754 8.384733 7.822044 7.721498 6.802780 42 Se 9.095189 10.808396 7.935271 10.055337 6.978780 43 Cd 7.093225 11.177510 5.253854 10.372739 7.870586 44 Se 5.180077 7.701613 7.181323 7.243834 8.985893 45 Se 9.064439 12.462505 7.929376 11.902828 10.529299 46 Cd 7.417902 10.255588 7.820722 9.816475 10.127985 6 7 8 9 10 6 C 0.000000 7 Cd 9.605725 0.000000 8 C 1.523106 10.605591 0.000000 9 Cd 9.253519 4.569432 9.918154 0.000000 10 O 2.466906 11.465087 1.240963 10.990784 0.000000 11 H 1.092067 10.161003 2.116682 10.126325 2.635134 12 Se 4.061860 6.487020 4.517510 6.477435 5.227115 13 O 3.779424 10.748868 4.391971 9.318866 5.428278 14 Se 6.093730 4.531077 7.436576 6.500151 8.283497 15 O 2.722234 11.650694 2.934311 10.699120 3.620251 16 Se 5.531822 6.476477 6.401166 4.480659 7.611820 17 O 2.400576 10.675867 1.384946 9.391158 2.305447 18 Se 8.721435 5.357760 9.084758 7.022037 9.499263 19 H 3.706986 12.479306 3.789687 11.356124 4.361814 20 Se 8.350144 7.021507 8.296354 5.361758 8.941312 21 H 3.274431 11.419624 1.970417 9.988918 2.419476 22 Cd 5.717683 7.209332 5.665176 5.631923 6.415692 23 S 2.813060 8.001644 4.222920 7.755012 5.276369 24 Cd 6.237184 5.638779 6.746910 7.205768 7.157413 25 Se 10.471119 2.688096 11.677167 5.354211 12.647117 26 H 2.166250 8.974086 2.763450 7.727295 4.003494 27 Se 9.822547 2.691413 10.818732 7.025326 11.449963 28 Se 9.137505 7.028088 9.433071 2.693648 10.489540 29 H 1.100111 8.741988 2.115008 8.695642 2.900788 30 Se 10.146337 5.371469 11.043739 2.688911 12.211844 31 Cd 7.401030 3.880035 8.508265 7.202870 9.114386 32 Cd 8.223017 3.883171 9.551228 5.638412 10.544800 33 Cd 7.922554 5.661431 8.970021 3.898499 10.162711 34 Cd 6.598404 7.231787 6.919374 3.885675 8.042356 35 Cd 10.061388 4.548182 10.735745 7.890365 11.168766 36 Cd 9.416489 7.880920 9.373136 4.549576 10.210252 37 Se 6.574543 6.306695 7.407523 8.975706 7.667104 38 Se 5.563467 9.002903 5.281595 6.310501 6.213075 39 Cd 9.113874 6.799368 9.794297 10.131430 9.939504 40 Se 11.314081 6.976670 11.927474 10.547944 12.120584 41 Cd 8.143523 10.136640 7.680975 6.787513 8.445147 42 Se 10.461417 10.541443 10.068768 6.967993 10.793814 43 Cd 11.305751 4.542981 12.418505 4.536426 13.524429 44 Se 8.351928 6.308702 9.678319 6.305211 10.794715 45 Se 12.977564 6.967308 14.189790 6.966724 15.327859 46 Cd 10.940476 6.793616 12.226022 6.794089 13.360168 11 12 13 14 15 11 H 0.000000 12 Se 4.876838 0.000000 13 O 4.054723 6.643133 0.000000 14 Se 6.334371 4.758977 7.297967 0.000000 15 O 2.645828 6.555365 2.292179 7.936400 0.000000 16 Se 6.315202 4.743956 4.883577 4.769995 6.434961 17 O 3.233717 4.657481 4.093623 7.858647 3.128747 18 Se 9.366256 4.790440 11.324203 6.740385 11.319872 19 H 3.575575 7.498102 2.410070 8.749583 0.986007 20 Se 9.341622 4.787672 10.010658 8.184111 10.365796 21 H 4.006656 5.257764 4.841092 8.770460 3.745921 22 Cd 6.744087 2.700492 7.457143 6.773932 7.680493 23 S 3.108130 4.436014 3.246555 4.161887 3.857193 24 Cd 6.776870 2.703744 9.116967 4.976804 8.904344 25 Se 10.906497 8.161788 10.846567 4.796180 12.088208 26 H 3.087912 3.995940 2.742046 5.967272 3.073442 27 Se 10.194865 6.728325 11.715182 4.796501 12.163921 28 Se 10.147782 6.723763 8.936328 8.191334 10.275710 29 H 1.772041 3.107852 4.602807 5.391401 3.809421 30 Se 10.880490 8.161907 9.391930 6.747320 11.151550 31 Cd 7.649677 4.971490 9.486901 2.691773 9.728227 32 Cd 8.553390 6.748428 8.422652 2.695591 9.636963 33 Cd 8.548688 6.778107 6.941020 4.994628 8.729912 34 Cd 7.606699 4.979274 6.311385 6.799163 7.591137 35 Cd 10.513443 6.482672 12.555089 6.489055 12.655772 36 Cd 10.481176 6.483849 10.068505 9.253134 10.897064 37 Se 6.689572 4.479929 9.575493 4.476242 9.162488 38 Se 6.649597 4.500907 6.024598 7.957839 6.569289 39 Cd 9.257324 6.502826 12.170581 6.501338 11.753838 40 Se 11.579261 8.162024 14.225317 8.162013 13.984164 41 Cd 9.228636 6.526474 8.472065 10.087234 9.060789 42 Se 11.552279 8.181049 10.853252 11.504404 11.553168 43 Cd 11.868916 9.220924 10.875803 6.493152 12.513643 44 Se 8.657189 7.921555 7.298096 4.490948 8.988720 45 Se 13.422108 11.470938 11.980300 8.173757 13.807167 46 Cd 11.287996 10.055756 9.753062 6.514917 11.569497 16 17 18 19 20 16 Se 0.000000 17 O 5.932711 0.000000 18 Se 8.154181 9.257464 0.000000 19 H 7.022226 3.831645 12.275074 0.000000 20 Se 6.713840 7.776989 4.503484 11.161784 0.000000 21 H 6.730277 0.983097 9.658308 4.307287 7.954915 22 Cd 4.956933 5.139800 5.210506 8.486666 2.690208 23 S 3.691239 4.519126 8.762244 4.620797 8.553138 24 Cd 6.753387 7.151584 2.689994 9.880438 5.208116 25 Se 6.716532 11.743413 7.978283 12.800995 9.211044 26 H 3.766137 2.391227 8.733938 3.855815 7.479852 27 Se 8.161205 11.193141 4.701501 13.069860 7.976555 28 Se 4.769840 8.582027 7.976316 10.834679 4.701987 29 H 5.341515 2.947575 7.666913 4.795100 7.626765 30 Se 4.762649 10.558221 9.219940 11.680142 7.984681 31 Cd 6.751851 9.052763 4.955460 10.639820 7.806185 32 Cd 4.969488 9.709739 8.066525 10.317528 9.036843 33 Cd 2.709036 8.609347 9.065734 9.238618 8.105673 34 Cd 2.701048 6.060230 7.816998 8.154005 4.952398 35 Cd 9.220892 11.106399 2.746152 13.618017 6.963287 36 Cd 6.474047 8.527184 6.953397 11.539617 2.740490 37 Se 7.911878 8.215372 4.757115 10.128279 7.932601 38 Se 4.502232 4.190071 7.946836 7.144724 4.755241 39 Cd 10.046818 10.549926 4.515390 12.727146 8.719372 40 Se 11.466318 12.526453 4.599901 14.963838 9.100038 41 Cd 6.508695 6.533120 8.730482 9.546118 4.516104 42 Se 8.158495 8.997663 9.106622 12.060532 4.607883 43 Cd 6.464744 12.199759 9.547700 13.098719 9.547527 44 Se 4.502861 9.646488 10.260072 9.449824 10.266532 45 Se 8.160099 13.989384 12.128421 14.266356 12.131865 46 Cd 6.516628 12.105982 11.588207 11.988103 11.594897 21 22 23 24 25 21 H 0.000000 22 Cd 5.425269 0.000000 23 S 5.502134 6.153029 0.000000 24 Cd 7.671226 4.418864 6.436301 0.000000 25 Se 12.591201 9.033805 8.273513 7.801809 0.000000 26 H 3.325139 4.849098 2.449450 6.592882 9.682707 27 Se 11.915177 8.072049 8.627665 4.943313 4.515060 28 Se 8.974767 4.938888 8.185778 8.071245 7.984134 29 H 3.775201 5.090482 2.862442 5.148407 9.783629 30 Se 11.274240 7.800203 8.036576 9.041393 4.712201 31 Cd 9.836565 7.010704 6.286235 3.669792 5.203374 32 Cd 10.626831 8.076190 5.806086 6.998941 2.693900 33 Cd 9.430289 7.034062 5.557735 8.105452 4.950250 34 Cd 6.550527 3.665393 5.764376 7.024289 8.090530 35 Cd 11.654057 7.516139 9.598328 4.039136 6.968905 36 Cd 8.691378 4.044638 9.220025 7.511995 9.550133 37 Se 8.858151 6.864392 6.540046 2.752074 7.936823 38 Se 4.356801 2.761442 5.996709 6.884509 10.273171 39 Cd 11.093151 8.401073 9.128619 3.996529 8.728071 40 Se 13.021056 9.512809 11.187865 5.476145 9.107066 41 Cd 6.428734 4.018435 8.597108 8.420959 11.588872 42 Se 8.893749 5.498948 10.708139 9.527072 12.129278 43 Cd 13.009178 9.466172 8.953616 9.469608 2.744797 44 Se 10.578332 8.953736 5.587305 8.949541 4.748485 45 Se 14.843246 11.856361 10.365930 11.856387 4.590995 46 Cd 13.006370 10.772698 8.210261 10.769030 4.503881 26 27 28 29 30 26 H 0.000000 27 Se 9.780334 0.000000 28 Se 7.349628 9.218891 0.000000 29 H 2.530667 8.830549 8.758430 0.000000 30 Se 8.510351 7.994565 4.515689 9.748571 0.000000 31 Cd 7.647764 2.692578 9.039400 6.437835 8.072750 32 Cd 7.527983 5.209322 7.816007 7.664809 4.960059 33 Cd 6.351553 7.827266 5.244005 7.654793 2.689806 34 Cd 4.700907 9.061094 2.685641 6.363594 5.216406 35 Cd 10.218511 2.742801 9.557187 8.978488 9.567522 36 Cd 7.974761 9.547562 2.748323 8.919700 6.971494 37 Se 7.492352 4.755456 10.251598 5.534716 10.256019 38 Se 3.996484 10.274845 4.751595 5.453505 7.946652 39 Cd 9.969802 4.514114 11.587481 8.049466 11.596398 40 Se 11.909798 4.595383 12.137647 10.222137 12.148451 41 Cd 6.639331 11.596139 4.493111 7.982273 8.716051 42 Se 8.976402 12.136631 4.582474 10.162015 9.093977 43 Cd 10.033185 6.968760 6.966889 10.789260 2.749494 44 Se 7.266082 7.941792 7.957326 8.137126 4.755885 45 Se 11.685041 9.101871 9.109863 12.598411 4.599285 46 Cd 9.735017 8.725090 8.741738 10.672387 4.515831 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.396958 0.000000 33 Cd 7.017989 3.673065 0.000000 34 Cd 8.100310 7.032591 4.458112 0.000000 35 Cd 4.049712 7.510756 9.501848 9.494679 0.000000 36 Cd 9.474516 9.480859 7.553789 4.050893 9.080263 37 Se 2.762097 6.853930 8.958387 8.957510 4.545432 38 Se 8.966684 8.967854 6.911835 2.758879 10.118621 39 Cd 4.010842 8.393864 10.786422 10.782212 3.356293 40 Se 5.487521 9.505401 11.883186 11.877430 2.678435 41 Cd 10.782518 10.778108 8.435101 3.992889 11.126580 42 Se 11.870074 11.866180 9.542731 5.476655 11.474865 43 Cd 7.506598 4.053980 4.038320 7.525847 9.088740 44 Se 6.859368 2.758896 2.745183 6.900033 10.107492 45 Se 9.503216 5.495068 5.470963 9.530191 11.467411 46 Cd 8.393994 4.013144 3.990345 8.431910 11.118365 36 37 38 39 40 36 Cd 0.000000 37 Se 10.098243 0.000000 38 Se 4.551103 8.974836 0.000000 39 Cd 11.110634 2.646764 10.865423 0.000000 40 Se 11.462407 5.012203 12.169007 2.548210 0.000000 41 Cd 3.352245 10.867778 2.650683 12.375467 13.266097 42 Se 2.679081 12.167133 5.018228 13.264853 13.694993 43 Cd 9.082376 10.099495 10.115702 11.118846 11.472539 44 Se 10.123868 8.959245 8.998966 10.853581 12.157242 45 Se 11.470520 12.153944 12.177760 13.255817 13.686226 46 Cd 11.132226 10.851906 10.887071 12.363587 13.255069 41 42 43 44 45 41 Cd 0.000000 42 Se 2.547247 0.000000 43 Cd 11.110013 11.456086 0.000000 44 Se 10.878103 12.175136 4.543612 0.000000 45 Se 13.255763 13.678812 2.676916 5.015863 0.000000 46 Cd 12.379942 13.264906 3.353198 2.649915 2.549279 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.164844 -0.025554 2.396318 2 6 0 -2.505916 -1.693261 6.753494 3 34 0 0.462805 0.066556 -2.786997 4 6 0 -2.240335 -0.692817 5.630928 5 48 0 -1.553531 1.813905 -2.462871 6 6 0 -2.661991 0.772426 5.914581 7 48 0 2.879710 0.890069 -1.930524 8 6 0 -4.166493 0.995617 5.995285 9 48 0 -0.130475 -2.521558 -2.353956 10 8 0 -4.736015 1.932824 6.576039 11 1 0 -2.234374 1.149925 6.845842 12 34 0 -2.191186 1.796629 2.012266 13 8 0 -2.272102 -2.902262 6.707487 14 34 0 2.437018 0.844359 2.578644 15 8 0 -3.213798 -1.117459 7.794581 16 34 0 -0.707161 -2.708638 2.085496 17 8 0 -4.858558 -0.026320 5.366981 18 34 0 -1.161260 4.407520 -1.869848 19 1 0 -3.468748 -1.783656 8.475309 20 34 0 -4.130228 1.048821 -2.300820 21 1 0 -5.830363 0.114639 5.413941 22 48 0 -3.954523 0.608673 0.347315 23 16 0 -0.398293 -0.730611 5.186666 24 48 0 -1.044394 3.906909 0.770569 25 34 0 4.823464 -0.829536 -1.230068 26 1 0 -2.787426 -1.050854 4.751586 27 34 0 3.410814 3.457820 -1.323659 28 34 0 -2.666089 -3.418375 -2.205221 29 1 0 -2.298226 1.408367 5.093911 30 34 0 1.720255 -4.348285 -1.669771 31 48 0 2.521721 3.154573 1.199737 32 48 0 3.898987 -1.020074 1.293052 33 48 0 1.505217 -3.784974 0.951583 34 48 0 -2.827313 -2.878322 0.420616 35 48 0 1.454177 5.204669 -2.125563 36 48 0 -4.529653 -1.567089 -3.013396 37 34 0 0.880699 5.036653 2.380416 38 34 0 -5.044300 -1.647703 1.507796 39 48 0 1.487251 6.998745 0.710790 40 34 0 1.940517 7.798168 -1.665940 41 48 0 -6.656921 -2.238758 -0.511170 42 34 0 -7.066135 -2.429479 -3.018088 43 48 0 4.295942 -3.426498 -1.945204 44 34 0 3.706581 -3.463363 2.559871 45 34 0 6.233604 -5.194817 -1.411918 46 48 0 5.381243 -4.733256 0.945892 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0094225 0.0092654 0.0067126 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5298.2173095119 Hartrees. Warning! Se atom 3 may be hypervalent but has no d functions. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20119 LenP2D= 49818. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1384.38329877 A.U. after 21 cycles Convg = 0.3541D-08 -V/T = 2.1932 = 0.0000 = 0.0000 = 0.5000 = 0.7526 S= 0.5013 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7526, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20119 LenP2D= 49818. 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 0.000461234 0.002762228 -0.001896843 2 6 0.013198560 -0.009209741 0.001257555 3 34 0.000081153 -0.000618463 0.002645004 4 6 0.003701635 0.003004668 -0.001822045 5 48 -0.000782943 0.000075247 0.000315940 6 6 0.002136219 0.001099813 0.002128504 7 48 0.000698597 -0.000649155 0.000093372 8 6 -0.004360372 0.000612348 -0.011398864 9 48 0.000694422 0.000854113 0.000529459 10 8 -0.004418889 -0.002012414 0.007721730 11 1 -0.000976526 0.000638916 -0.000087289 12 34 -0.000255116 -0.000713949 0.001101907 13 8 -0.007171570 0.001307937 0.000953686 14 34 0.000093241 -0.000991098 0.001078911 15 8 -0.000926474 0.004370534 -0.003528027 16 34 -0.000240768 0.000325691 0.000433991 17 8 0.003758674 -0.001354210 0.002287503 18 34 0.000704858 -0.000681690 -0.000240662 19 1 -0.000414041 0.000986998 0.001806105 20 34 0.000702742 0.000531417 -0.000041275 21 1 0.000459464 -0.000716671 -0.000012391 22 48 0.000298410 0.000882992 -0.000670753 23 16 -0.003089167 -0.000654703 0.002519066 24 48 0.000296568 -0.000348271 -0.000970245 25 34 0.000010225 0.000661766 0.000045585 26 1 -0.002111028 0.000170061 -0.000519070 27 34 -0.001025884 0.000107059 0.000105632 28 34 -0.001154724 -0.000194214 -0.000025821 29 1 -0.000000902 -0.000128575 -0.000714886 30 34 0.000130234 -0.000872522 -0.000380489 31 48 -0.000431584 0.000312208 -0.000552736 32 48 0.000383457 0.000829934 -0.000520553 33 48 -0.000128184 -0.000234059 -0.001009043 34 48 -0.000055185 -0.000382156 -0.001092411 35 48 0.000701495 0.001243975 0.000012455 36 48 0.000587380 -0.001127355 -0.000436872 37 34 0.000559371 0.001060603 0.000200734 38 34 0.000501051 -0.001055257 -0.000010885 39 48 -0.000128119 -0.000281901 0.000263758 40 34 0.000319662 0.000423830 0.000039918 41 48 -0.000189364 0.000341919 0.000300070 42 34 0.000342862 -0.000464782 -0.000150537 43 48 -0.001182141 0.000230265 0.000034748 44 34 -0.001535830 -0.000055304 0.000119166 45 34 -0.000669417 -0.000053889 -0.000143683 46 48 0.000426713 -0.000034144 0.000230581 ------------------------------------------------------------------- Cartesian Forces: Max 0.013198560 RMS 0.002277748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008158692 RMS 0.001005623 Search for a local minimum. Step number 13 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 ITU= 0 -1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00036 0.00236 0.00265 0.00325 0.00350 Eigenvalues --- 0.00688 0.00819 0.00823 0.01122 0.01146 Eigenvalues --- 0.01163 0.01273 0.01302 0.01424 0.01554 Eigenvalues --- 0.01590 0.01606 0.01837 0.02073 0.02084 Eigenvalues --- 0.02716 0.03052 0.03179 0.03273 0.03836 Eigenvalues --- 0.04046 0.04105 0.04122 0.04280 0.04303 Eigenvalues --- 0.04355 0.04727 0.04782 0.04836 0.05020 Eigenvalues --- 0.05349 0.05418 0.05428 0.05874 0.06548 Eigenvalues --- 0.06599 0.07215 0.07371 0.07409 0.07570 Eigenvalues --- 0.07594 0.07749 0.07930 0.08095 0.08127 Eigenvalues --- 0.08296 0.08358 0.08431 0.08512 0.08521 Eigenvalues --- 0.08641 0.08749 0.08793 0.08936 0.08960 Eigenvalues --- 0.08974 0.09135 0.09225 0.09298 0.09320 Eigenvalues --- 0.09343 0.09419 0.09514 0.09552 0.09659 Eigenvalues --- 0.09663 0.09679 0.09739 0.09754 0.10065 Eigenvalues --- 0.10216 0.10299 0.10329 0.10430 0.10524 Eigenvalues --- 0.10559 0.10716 0.10848 0.11052 0.11139 Eigenvalues --- 0.11419 0.11858 0.11921 0.12268 0.12350 Eigenvalues --- 0.12473 0.12620 0.12861 0.13083 0.13322 Eigenvalues --- 0.13424 0.13479 0.13930 0.13992 0.15005 Eigenvalues --- 0.15046 0.15137 0.15519 0.15557 0.15596 Eigenvalues --- 0.16041 0.16169 0.17604 0.17620 0.18445 Eigenvalues --- 0.18484 0.19253 0.20829 0.22396 0.24818 Eigenvalues --- 0.25199 0.25448 0.26768 0.27201 0.28172 Eigenvalues --- 0.28915 0.28964 0.36897 0.37199 0.37350 Eigenvalues --- 0.37378 0.41073 0.41302 0.53797 0.55301 Eigenvalues --- 0.57071 0.73056 RFO step: Lambda=-4.04565823D-03 EMin= 3.56129292D-04 Quartic linear search produced a step of -0.04538. Iteration 1 RMS(Cart)= 0.04408955 RMS(Int)= 0.00211857 Iteration 2 RMS(Cart)= 0.00357561 RMS(Int)= 0.00070275 Iteration 3 RMS(Cart)= 0.00002066 RMS(Int)= 0.00070268 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.20067 0.00001 -0.00011 -0.00178 -0.00258 5.19809 R2 5.19578 -0.00008 -0.00001 -0.00452 -0.00522 5.19056 R3 5.20607 0.00015 -0.00030 0.00251 0.00148 5.20755 R4 5.45658 -0.00057 -0.00123 0.00542 0.00419 5.46077 R5 2.88552 -0.00150 0.00009 -0.00143 -0.00134 2.88417 R6 2.32864 0.00493 -0.00005 0.01116 0.01111 2.33975 R7 2.61610 0.00172 -0.00013 0.00548 0.00535 2.62145 R8 5.07907 0.00017 -0.00024 0.01223 0.01376 5.09284 R9 5.08935 -0.00001 -0.00039 0.01301 0.01438 5.10373 R10 5.08397 0.00000 -0.00042 0.01319 0.01454 5.09852 R11 2.93071 -0.00379 -0.00003 -0.00516 -0.00519 2.92552 R12 3.58148 0.00357 0.00010 0.00606 0.00616 3.58763 R13 2.07073 -0.00100 0.00007 -0.00193 -0.00187 2.06886 R14 5.08206 0.00082 0.00038 0.00280 0.00360 5.08566 R15 5.08859 0.00076 0.00038 0.00259 0.00336 5.09195 R16 2.87825 -0.00141 -0.00017 -0.00080 -0.00096 2.87729 R17 2.06371 0.00071 0.00000 0.00142 0.00141 2.06512 R18 2.07891 -0.00067 0.00000 -0.00159 -0.00159 2.07732 R19 5.07976 0.00095 0.00048 0.00323 0.00409 5.08386 R20 5.08603 0.00069 0.00028 0.00363 0.00431 5.09034 R21 2.34508 -0.00816 -0.00054 -0.00046 -0.00100 2.34408 R22 2.61717 0.00221 0.00018 0.00300 0.00318 2.62035 R23 5.09026 0.00083 0.00036 0.00372 0.00447 5.09472 R24 5.08131 0.00096 0.00051 0.00288 0.00380 5.08510 R25 5.10319 -0.00019 -0.00040 0.00157 0.00091 5.10410 R26 5.10933 0.00016 -0.00042 0.00302 0.00231 5.11164 R27 5.08671 0.00040 -0.00024 0.00224 0.00173 5.08844 R28 5.09393 -0.00007 -0.00033 0.00092 0.00033 5.09426 R29 1.86328 -0.00173 -0.00007 -0.00123 -0.00130 1.86198 R30 5.11934 0.00024 -0.00058 0.00382 0.00296 5.12229 R31 5.10424 0.00047 -0.00042 0.00412 0.00342 5.10766 R32 1.85778 0.00073 0.00002 0.00041 0.00043 1.85822 R33 5.08335 0.00080 0.00048 -0.00022 0.00014 5.08350 R34 5.18947 0.00122 0.00103 -0.00553 -0.00498 5.18449 R35 5.08376 0.00040 0.00050 -0.00121 -0.00079 5.08296 R36 5.17878 0.00124 0.00106 -0.00588 -0.00529 5.17349 R37 5.21837 0.00069 0.00085 -0.00635 -0.00556 5.21281 R38 5.20067 0.00063 0.00101 -0.00756 -0.00662 5.19404 R39 5.09073 0.00038 0.00057 -0.00208 -0.00160 5.08914 R40 5.18691 0.00108 0.00087 -0.00478 -0.00439 5.18252 R41 5.08823 0.00070 0.00053 -0.00141 -0.00097 5.08726 R42 5.18314 0.00127 0.00111 -0.00594 -0.00532 5.17782 R43 5.07513 0.00064 0.00060 -0.00219 -0.00169 5.07344 R44 5.19358 0.00134 0.00110 -0.00607 -0.00544 5.18814 R45 5.08300 0.00064 0.00059 -0.00259 -0.00211 5.08089 R46 5.19579 0.00124 0.00082 -0.00381 -0.00347 5.19232 R47 5.21961 0.00062 0.00074 -0.00539 -0.00473 5.21487 R48 5.21356 0.00085 0.00087 -0.00579 -0.00497 5.20859 R49 5.18764 0.00052 0.00123 -0.01026 -0.00910 5.17854 R50 5.21352 0.00033 0.00078 -0.00654 -0.00585 5.20768 R51 6.34247 -0.00034 -0.00074 -0.00255 -0.00323 6.33924 R52 5.06151 0.00050 0.00015 0.00125 0.00138 5.06289 R53 6.33482 -0.00040 -0.00079 -0.00252 -0.00326 6.33157 R54 5.06273 0.00056 0.00015 0.00155 0.00169 5.06442 R55 5.00166 -0.00016 -0.00035 0.00383 0.00346 5.00512 R56 5.00906 -0.00034 -0.00052 0.00438 0.00384 5.01290 R57 4.81542 -0.00007 0.00007 -0.00169 -0.00165 4.81377 R58 4.81360 -0.00007 0.00007 -0.00142 -0.00138 4.81222 R59 5.05864 0.00065 0.00032 0.00051 0.00082 5.05946 R60 6.33663 -0.00032 -0.00062 -0.00292 -0.00348 6.33314 R61 5.00761 -0.00036 -0.00044 0.00279 0.00233 5.00994 R62 4.81744 -0.00019 -0.00006 -0.00034 -0.00042 4.81702 A1 2.09039 0.00022 -0.00039 0.00474 0.00434 2.09474 A2 2.07620 -0.00007 -0.00010 -0.00099 -0.00115 2.07505 A3 1.81007 0.00083 0.00051 0.00241 0.00286 1.81294 A4 2.09660 -0.00023 -0.00016 -0.00084 -0.00098 2.09562 A5 1.66060 0.00129 -0.00118 0.02361 0.02243 1.68303 A6 1.42559 -0.00188 0.00337 -0.04162 -0.03811 1.38748 A7 2.19244 -0.00171 0.00016 -0.00029 -0.00240 2.19004 A8 1.94904 0.00104 -0.00001 0.00880 0.00653 1.95557 A9 2.13315 0.00142 0.00024 0.00639 0.00437 2.13751 A10 2.02206 -0.00032 0.00274 -0.04382 -0.04538 1.97668 A11 2.02703 -0.00023 0.00269 -0.04304 -0.04470 1.98234 A12 2.02737 -0.00030 0.00276 -0.04392 -0.04545 1.98192 A13 2.02335 -0.00257 -0.00033 0.00171 0.00137 2.02472 A14 1.90531 0.00014 0.00001 -0.00480 -0.00480 1.90052 A15 1.86402 0.00010 0.00028 -0.00292 -0.00268 1.86135 A16 1.90283 0.00163 0.00038 -0.00126 -0.00088 1.90196 A17 1.89624 0.00146 -0.00029 0.01117 0.01088 1.90712 A18 1.86568 -0.00069 -0.00005 -0.00430 -0.00436 1.86133 A19 2.14618 0.00030 -0.00120 0.01376 0.01298 2.15915 A20 2.14171 0.00015 -0.00104 0.01119 0.01042 2.15213 A21 1.98266 -0.00048 0.00059 -0.01459 -0.01574 1.96692 A22 2.00061 -0.00273 -0.00067 0.00449 0.00382 2.00443 A23 1.95638 -0.00023 -0.00010 -0.00114 -0.00124 1.95514 A24 1.89633 0.00123 -0.00022 0.00559 0.00538 1.90171 A25 1.86601 0.00155 0.00065 -0.00078 -0.00013 1.86588 A26 1.85609 0.00071 0.00001 -0.00454 -0.00454 1.85156 A27 1.88267 -0.00040 0.00038 -0.00443 -0.00405 1.87862 A28 2.13670 0.00016 -0.00102 0.01099 0.01033 2.14703 A29 2.14186 0.00021 -0.00102 0.01135 0.01075 2.15261 A30 1.99201 -0.00040 0.00044 -0.01237 -0.01366 1.97835 A31 2.20036 -0.00301 -0.00011 -0.00382 -0.00526 2.19510 A32 1.94060 0.00511 0.00000 0.00988 0.00855 1.94915 A33 2.14153 -0.00195 0.00006 -0.00282 -0.00409 2.13744 A34 2.13739 0.00022 -0.00099 0.01071 0.00997 2.14737 A35 2.14447 0.00027 -0.00113 0.01243 0.01168 2.15615 A36 1.99070 -0.00053 0.00050 -0.01350 -0.01472 1.97597 A37 1.84996 0.00024 0.00069 -0.00425 -0.00361 1.84635 A38 1.84270 0.00004 0.00074 -0.00610 -0.00542 1.83728 A39 1.91469 0.00010 0.00012 -0.00157 -0.00170 1.91299 A40 1.84144 0.00002 0.00081 -0.00698 -0.00623 1.83521 A41 1.83669 0.00036 0.00065 -0.00334 -0.00277 1.83392 A42 1.90947 0.00016 0.00020 -0.00217 -0.00221 1.90726 A43 1.95022 -0.00181 -0.00008 -0.00351 -0.00358 1.94663 A44 1.84773 0.00015 0.00052 -0.00239 -0.00195 1.84579 A45 1.86006 0.00005 0.00040 -0.00122 -0.00085 1.85921 A46 1.93700 0.00028 -0.00016 0.00300 0.00260 1.93960 A47 1.94603 0.00079 0.00002 0.00287 0.00289 1.94892 A48 1.61412 0.00043 -0.00036 0.01202 0.01234 1.62645 A49 1.98050 -0.00001 0.00011 -0.00318 -0.00370 1.97680 A50 1.67503 0.00000 -0.00030 0.00402 0.00385 1.67888 A51 1.61404 0.00032 -0.00030 0.01035 0.01071 1.62475 A52 1.97690 0.00007 0.00008 -0.00251 -0.00307 1.97383 A53 1.68031 -0.00004 -0.00036 0.00435 0.00413 1.68444 A54 2.18654 0.00003 0.00016 -0.00175 -0.00178 2.18476 A55 1.93696 0.00022 0.00032 0.00095 0.00146 1.93842 A56 2.11950 -0.00026 -0.00041 0.00036 -0.00004 2.11947 A57 1.87573 0.00199 0.00034 0.00090 0.00124 1.87698 A58 2.18660 -0.00026 0.00024 -0.00396 -0.00393 2.18266 A59 1.92672 0.00053 0.00046 0.00038 0.00105 1.92777 A60 2.12724 -0.00031 -0.00055 0.00172 0.00118 2.12842 A61 1.61196 0.00033 -0.00022 0.00970 0.01012 1.62208 A62 1.98056 0.00016 -0.00008 -0.00025 -0.00096 1.97960 A63 1.68218 -0.00008 -0.00025 0.00272 0.00260 1.68478 A64 1.60951 0.00043 -0.00025 0.01025 0.01064 1.62015 A65 1.98333 0.00013 -0.00002 -0.00120 -0.00185 1.98148 A66 1.68119 -0.00007 -0.00029 0.00309 0.00294 1.68413 A67 1.61436 0.00049 -0.00028 0.01102 0.01138 1.62573 A68 1.97990 -0.00002 0.00006 -0.00267 -0.00326 1.97664 A69 1.68238 -0.00008 -0.00025 0.00256 0.00246 1.68484 A70 1.62149 0.00047 -0.00036 0.01199 0.01229 1.63378 A71 1.97308 0.00002 0.00002 -0.00180 -0.00242 1.97066 A72 1.67328 0.00001 -0.00027 0.00329 0.00316 1.67644 A73 2.19830 -0.00029 0.00007 -0.00167 -0.00181 2.19650 A74 1.92532 0.00049 0.00047 -0.00029 0.00039 1.92570 A75 2.11769 -0.00021 -0.00049 0.00183 0.00136 2.11905 A76 2.19431 -0.00003 0.00003 -0.00075 -0.00091 2.19340 A77 1.93448 0.00022 0.00055 -0.00164 -0.00089 1.93359 A78 2.11372 -0.00019 -0.00056 0.00260 0.00205 2.11576 A79 2.16086 -0.00027 0.00053 -0.00751 -0.00719 2.15367 A80 1.94241 0.00053 0.00032 0.00216 0.00271 1.94511 A81 2.13102 -0.00029 -0.00064 0.00328 0.00263 2.13365 A82 2.17507 -0.00034 0.00040 -0.00625 -0.00605 2.16903 A83 1.93890 0.00049 0.00038 0.00113 0.00171 1.94061 A84 2.12143 -0.00019 -0.00059 0.00301 0.00242 2.12385 A85 2.05705 -0.00053 0.00067 -0.01237 -0.01246 2.04459 A86 1.65676 0.00018 0.00018 0.00047 0.00077 1.65753 A87 2.02420 0.00025 -0.00011 0.00405 0.00430 2.02850 A88 1.65724 0.00023 0.00006 0.00150 0.00168 1.65892 A89 2.02304 0.00038 -0.00018 0.00601 0.00617 2.02921 A90 2.05748 -0.00046 0.00063 -0.01158 -0.01171 2.04577 A91 1.66058 0.00014 0.00028 -0.00076 -0.00035 1.66022 A92 2.03277 0.00019 -0.00008 0.00348 0.00373 2.03650 A93 1.64670 0.00021 -0.00003 0.00242 0.00250 1.64919 A94 2.01049 0.00036 -0.00016 0.00585 0.00602 2.01651 A95 1.45638 -0.00011 -0.00010 -0.00083 -0.00139 1.45499 A96 1.66656 0.00033 0.00056 -0.00228 -0.00168 1.66488 A97 1.67029 0.00032 0.00040 -0.00101 -0.00056 1.66973 A98 1.45226 -0.00004 -0.00008 -0.00123 -0.00176 1.45050 A99 1.67317 0.00029 0.00051 -0.00165 -0.00109 1.67208 A100 1.66018 0.00034 0.00042 -0.00135 -0.00087 1.65931 A101 1.70578 0.00004 -0.00029 0.00299 0.00280 1.70857 A102 2.60940 0.00020 -0.00015 0.00367 0.00360 2.61300 A103 1.70903 0.00003 -0.00024 0.00264 0.00249 1.71153 A104 2.61406 0.00021 -0.00010 0.00337 0.00336 2.61742 A105 2.06138 -0.00056 0.00079 -0.01387 -0.01383 2.04755 A106 2.01970 0.00041 -0.00025 0.00701 0.00710 2.02680 A107 1.65276 0.00025 0.00003 0.00179 0.00195 1.65471 A108 2.02268 0.00021 -0.00016 0.00450 0.00468 2.02736 A109 1.65708 0.00015 0.00018 0.00043 0.00072 1.65780 A110 1.46124 -0.00019 -0.00009 -0.00229 -0.00283 1.45842 A111 1.67162 0.00030 0.00041 -0.00111 -0.00066 1.67097 A112 1.66474 0.00035 0.00059 -0.00255 -0.00191 1.66283 A113 1.70503 0.00005 -0.00031 0.00344 0.00323 1.70826 A114 2.60879 0.00024 -0.00015 0.00397 0.00390 2.61270 D1 2.48546 -0.00033 -0.00111 0.00411 0.00268 2.48814 D2 0.45457 -0.00057 -0.00192 0.01061 0.00868 0.46325 D3 -0.44293 0.00012 0.00184 -0.01105 -0.00919 -0.45212 D4 -2.47382 -0.00012 0.00103 -0.00455 -0.00319 -2.47701 D5 -1.97849 0.00187 -0.00237 0.03633 0.03381 -1.94467 D6 2.27381 0.00162 -0.00318 0.04284 0.03981 2.31362 D7 -0.46042 0.00056 0.00200 -0.01193 -0.00992 -0.47034 D8 -2.47893 0.00022 0.00111 -0.00499 -0.00356 -2.48249 D9 2.46546 0.00013 -0.00098 0.00340 0.00208 2.46754 D10 0.44694 -0.00021 -0.00187 0.01034 0.00844 0.45539 D11 -2.36291 -0.00131 0.00224 -0.03120 -0.02919 -2.39210 D12 1.90176 -0.00165 0.00135 -0.02426 -0.02283 1.87894 D13 2.49864 0.00004 -0.00146 0.01031 0.00850 2.50714 D14 0.43516 -0.00038 -0.00173 0.00861 0.00687 0.44204 D15 -0.42898 0.00044 0.00154 -0.00561 -0.00404 -0.43302 D16 -2.49245 0.00002 0.00127 -0.00730 -0.00567 -2.49812 D17 -2.01971 -0.00001 0.00095 -0.00917 -0.00839 -2.02810 D18 2.20000 -0.00043 0.00068 -0.01086 -0.01002 2.18999 D19 0.59531 -0.00091 0.00150 -0.04876 -0.04732 0.54798 D20 2.73076 -0.00002 0.00082 -0.03494 -0.03389 2.69687 D21 -1.46250 -0.00044 0.00084 -0.03939 -0.03872 -1.50121 D22 3.10992 0.00256 0.01475 -0.03644 -0.02176 3.08816 D23 -1.01684 0.00295 0.01502 -0.04077 -0.02582 -1.04266 D24 0.99441 0.00227 0.01512 -0.04972 -0.03465 0.95976 D25 0.10669 -0.00364 0.00875 -0.15680 -0.14799 -0.04130 D26 2.26311 -0.00325 0.00902 -0.16112 -0.15204 2.11107 D27 -2.00883 -0.00393 0.00913 -0.17008 -0.16088 -2.16970 D28 3.03616 0.00343 0.00314 0.06932 0.07268 3.10884 D29 0.02749 -0.00224 -0.00262 -0.04568 -0.04852 -0.02104 D30 0.24073 0.00039 -0.01335 0.13437 0.11974 0.36047 D31 -2.71978 0.00066 -0.00569 0.06217 0.05368 -2.66610 D32 2.71192 -0.00090 0.00595 -0.06578 -0.05694 2.65498 D33 -0.24859 -0.00063 0.01361 -0.13798 -0.12301 -0.37159 D34 2.72003 -0.00070 0.00583 -0.06469 -0.05604 2.66399 D35 -0.24156 -0.00043 0.01333 -0.13404 -0.11932 -0.36088 D36 0.24897 0.00057 -0.01346 0.13516 0.12031 0.36928 D37 -2.71261 0.00084 -0.00597 0.06581 0.05702 -2.65559 D38 0.25532 0.00054 -0.01371 0.13854 0.12347 0.37879 D39 -2.72077 0.00086 -0.00583 0.06527 0.05658 -2.66419 D40 2.72445 -0.00077 0.00564 -0.06218 -0.05373 2.67072 D41 -0.25164 -0.00045 0.01353 -0.13546 -0.12062 -0.37226 D42 -1.19906 0.00024 0.00040 -0.00925 -0.00885 -1.20791 D43 0.93208 0.00004 0.00068 -0.00776 -0.00708 0.92500 D44 3.01098 0.00021 0.00095 -0.01030 -0.00936 3.00162 D45 2.92641 0.00062 0.00032 -0.00308 -0.00275 2.92366 D46 -1.22563 0.00042 0.00060 -0.00159 -0.00098 -1.22661 D47 0.85326 0.00059 0.00087 -0.00413 -0.00326 0.85000 D48 0.89912 -0.00025 0.00033 -0.00342 -0.00308 0.89604 D49 3.03026 -0.00045 0.00061 -0.00193 -0.00131 3.02895 D50 -1.17403 -0.00028 0.00088 -0.00447 -0.00359 -1.17762 D51 2.63062 0.00077 0.00181 0.00268 0.00449 2.63511 D52 -1.42632 -0.00124 0.00167 0.00059 0.00226 -1.42406 D53 0.62044 0.00095 0.00150 0.01075 0.01225 0.63268 D54 -1.50062 -0.00022 0.00728 -0.07756 -0.07124 -1.57186 D55 0.20293 -0.00003 0.00679 -0.06815 -0.06196 0.14097 D56 1.47484 -0.00041 -0.00002 -0.00917 -0.00926 1.46558 D57 -3.10479 -0.00023 -0.00051 0.00024 0.00001 -3.10478 D58 1.49934 0.00035 -0.00730 0.07824 0.07185 1.57119 D59 -0.20959 0.00025 -0.00678 0.06919 0.06297 -0.14662 D60 -1.47661 0.00053 0.00001 0.00976 0.00987 -1.46674 D61 3.09765 0.00042 0.00053 0.00071 0.00099 3.09864 D62 2.74789 0.00150 -0.00608 0.08622 0.08012 2.82801 D63 -0.35454 -0.00281 -0.01074 -0.00600 -0.01670 -0.37124 D64 0.56835 0.00249 -0.00599 0.08520 0.07918 0.64754 D65 -2.53408 -0.00182 -0.01065 -0.00702 -0.01763 -2.55171 D66 -1.43966 0.00189 -0.00674 0.09277 0.08600 -1.35366 D67 1.74110 -0.00242 -0.01140 0.00056 -0.01082 1.73028 D68 -1.50695 -0.00030 0.00716 -0.07581 -0.06959 -1.57654 D69 0.20348 -0.00022 0.00678 -0.06855 -0.06234 0.14113 D70 1.46883 -0.00050 0.00001 -0.00989 -0.00995 1.45887 D71 -3.10393 -0.00042 -0.00036 -0.00262 -0.00270 -3.10664 D72 1.50693 0.00023 -0.00718 0.07587 0.06964 1.57658 D73 -0.20160 0.00010 -0.00674 0.06802 0.06186 -0.13974 D74 -1.46829 0.00043 -0.00001 0.00978 0.00984 -1.45845 D75 3.10636 0.00031 0.00043 0.00193 0.00206 3.10842 D76 -3.13851 0.00213 0.00155 0.05337 0.05494 -3.08357 D77 0.04069 -0.00197 -0.00293 -0.03517 -0.03812 0.00257 D78 -1.51595 -0.00021 0.00741 -0.07812 -0.07164 -1.58759 D79 0.19569 -0.00008 0.00701 -0.07071 -0.06427 0.13142 D80 1.47352 -0.00043 -0.00011 -0.00871 -0.00893 1.46459 D81 -3.09802 -0.00031 -0.00051 -0.00130 -0.00156 -3.09958 D82 1.50581 0.00022 -0.00731 0.07688 0.07053 1.57634 D83 -0.19829 0.00001 -0.00686 0.06826 0.06200 -0.13629 D84 -1.48296 0.00046 0.00021 0.00734 0.00763 -1.47533 D85 3.09612 0.00024 0.00067 -0.00128 -0.00089 3.09523 D86 -1.74322 0.00009 -0.00127 0.01112 0.01004 -1.73318 D87 1.09923 0.00003 -0.00110 0.00967 0.00884 1.10807 D88 0.23846 0.00031 0.00002 0.00111 0.00112 0.23958 D89 3.08091 0.00025 0.00019 -0.00035 -0.00008 3.08083 D90 1.74599 0.00013 0.00125 -0.01003 -0.00895 1.73705 D91 -1.08889 0.00030 0.00082 -0.00399 -0.00343 -1.09232 D92 -0.24036 -0.00021 0.00000 -0.00124 -0.00123 -0.24159 D93 -3.07525 -0.00005 -0.00043 0.00480 0.00429 -3.07096 D94 -1.73692 -0.00020 -0.00107 0.00699 0.00611 -1.73082 D95 1.09852 -0.00026 -0.00097 0.00690 0.00619 1.10471 D96 0.23109 0.00029 0.00020 -0.00131 -0.00113 0.22996 D97 3.06653 0.00023 0.00029 -0.00140 -0.00105 3.06548 D98 1.73959 -0.00007 0.00115 -0.00924 -0.00828 1.73131 D99 -1.09976 -0.00006 0.00116 -0.01042 -0.00952 -1.10928 D100 -0.23153 -0.00034 -0.00022 0.00140 0.00121 -0.23031 D101 -3.07088 -0.00033 -0.00020 0.00023 -0.00003 -3.07091 D102 -1.75456 -0.00004 -0.00104 0.00671 0.00584 -1.74872 D103 1.06104 -0.00018 -0.00048 0.00093 0.00068 1.06172 D104 0.25698 0.00024 -0.00035 0.00542 0.00503 0.26201 D105 3.07257 0.00010 0.00020 -0.00036 -0.00012 3.07245 D106 1.73930 0.00013 0.00119 -0.00831 -0.00730 1.73199 D107 -1.07765 0.00029 0.00064 -0.00213 -0.00175 -1.07940 D108 -0.26456 -0.00021 0.00043 -0.00631 -0.00583 -0.27039 D109 -3.08151 -0.00006 -0.00011 -0.00014 -0.00028 -3.08179 D110 -0.43863 -0.00012 0.00027 -0.00554 -0.00608 -0.44471 D111 2.36319 -0.00017 0.00092 -0.01262 -0.01237 2.35082 D112 -2.42686 -0.00017 0.00024 -0.00432 -0.00444 -2.43130 D113 0.37495 -0.00022 0.00089 -0.01139 -0.01073 0.36423 D114 -0.67745 -0.00006 0.00003 -0.00600 -0.00631 -0.68376 D115 -2.39232 -0.00033 -0.00025 -0.00595 -0.00661 -2.39893 D116 3.09522 -0.00037 -0.00051 -0.00471 -0.00555 3.08966 D117 0.98638 0.00041 -0.00049 0.00855 0.00842 0.99480 D118 -0.72849 0.00014 -0.00077 0.00860 0.00812 -0.72037 D119 -1.52414 0.00010 -0.00103 0.00984 0.00917 -1.51496 D120 0.44064 0.00002 -0.00031 0.00609 0.00658 0.44722 D121 -2.37258 0.00000 -0.00062 0.00765 0.00771 -2.36487 D122 2.42572 0.00013 -0.00029 0.00541 0.00544 2.43117 D123 -0.38749 0.00012 -0.00060 0.00697 0.00657 -0.38092 D124 0.69336 0.00004 -0.00016 0.00692 0.00708 0.70044 D125 2.39833 0.00028 0.00006 0.00740 0.00784 2.40617 D126 -3.08935 0.00031 0.00038 0.00565 0.00634 -3.08301 D127 -0.97220 -0.00030 0.00031 -0.00600 -0.00603 -0.97823 D128 0.73277 -0.00006 0.00053 -0.00552 -0.00527 0.72750 D129 1.52828 -0.00003 0.00085 -0.00727 -0.00677 1.52151 D130 -1.52419 0.00037 0.00070 -0.00390 -0.00321 -1.52740 D131 3.10998 0.00006 0.00034 -0.00261 -0.00228 3.10770 D132 1.33156 0.00037 0.00096 -0.00571 -0.00472 1.32684 D133 -0.31746 0.00006 0.00061 -0.00442 -0.00379 -0.32125 D134 1.52381 -0.00044 -0.00056 0.00151 0.00096 1.52476 D135 -3.09906 -0.00016 -0.00022 0.00066 0.00045 -3.09861 D136 -1.32330 -0.00028 -0.00112 0.00847 0.00733 -1.31598 D137 0.33702 -0.00001 -0.00079 0.00762 0.00682 0.34384 D138 -0.43852 0.00004 0.00034 -0.00619 -0.00665 -0.44517 D139 2.37215 0.00010 0.00052 -0.00565 -0.00582 2.36633 D140 -2.42720 -0.00017 0.00048 -0.00757 -0.00741 -2.43461 D141 0.38347 -0.00011 0.00065 -0.00702 -0.00658 0.37689 D142 -0.68893 -0.00001 -0.00001 -0.00518 -0.00551 -0.69445 D143 3.08475 -0.00021 -0.00053 -0.00333 -0.00417 3.08059 D144 -2.40212 -0.00023 -0.00036 -0.00444 -0.00518 -2.40730 D145 0.97573 0.00035 -0.00037 0.00668 0.00665 0.98238 D146 -1.53377 0.00015 -0.00089 0.00853 0.00799 -1.52578 D147 -0.73746 0.00012 -0.00072 0.00742 0.00698 -0.73048 D148 0.43883 0.00004 -0.00029 0.00587 0.00639 0.44522 D149 -2.36549 0.00000 -0.00055 0.00640 0.00654 -2.35895 D150 2.42986 0.00023 -0.00036 0.00637 0.00633 2.43619 D151 -0.37446 0.00018 -0.00063 0.00689 0.00648 -0.36798 D152 0.67711 0.00007 -0.00008 0.00638 0.00662 0.68373 D153 2.39168 0.00031 0.00027 0.00571 0.00637 2.39805 D154 -3.09515 0.00033 0.00049 0.00440 0.00520 -3.08996 D155 -0.98483 -0.00039 0.00034 -0.00612 -0.00614 -0.99098 D156 0.72974 -0.00015 0.00068 -0.00679 -0.00640 0.72335 D157 1.52609 -0.00013 0.00090 -0.00811 -0.00757 1.51852 D158 -0.42051 -0.00017 -0.00001 -0.00258 -0.00342 -0.42393 D159 2.36434 -0.00022 0.00077 -0.00995 -0.00988 2.35446 D160 -2.40888 -0.00021 -0.00001 -0.00169 -0.00203 -2.41091 D161 0.37597 -0.00026 0.00077 -0.00906 -0.00850 0.36747 D162 -0.68759 -0.00011 0.00004 -0.00607 -0.00634 -0.69392 D163 -2.40084 -0.00031 -0.00035 -0.00476 -0.00549 -2.40632 D164 3.08714 -0.00032 -0.00051 -0.00406 -0.00489 3.08226 D165 0.97970 0.00039 -0.00037 0.00679 0.00677 0.98646 D166 -0.73355 0.00020 -0.00077 0.00810 0.00761 -0.72594 D167 -1.52876 0.00019 -0.00093 0.00879 0.00822 -1.52054 D168 0.43170 0.00012 -0.00012 0.00398 0.00469 0.43639 D169 -2.34993 0.00013 -0.00092 0.01088 0.01066 -2.33927 D170 2.41327 0.00020 -0.00017 0.00410 0.00429 2.41755 D171 -0.36837 0.00021 -0.00097 0.01100 0.01025 -0.35811 D172 0.68480 0.00008 0.00006 0.00517 0.00555 0.69035 D173 -3.08994 0.00035 0.00055 0.00419 0.00506 -3.08488 D174 2.39542 0.00036 0.00032 0.00520 0.00592 2.40134 D175 -0.98528 -0.00044 0.00057 -0.00915 -0.00894 -0.99422 D176 1.52316 -0.00017 0.00106 -0.01013 -0.00943 1.51373 D177 0.72534 -0.00016 0.00083 -0.00912 -0.00857 0.71677 D178 -1.53318 0.00045 0.00073 -0.00370 -0.00298 -1.53616 D179 3.09386 0.00016 0.00022 -0.00143 -0.00122 3.09263 D180 1.31875 0.00037 0.00092 -0.00448 -0.00355 1.31520 D181 -0.33741 0.00008 0.00041 -0.00220 -0.00179 -0.33919 D182 1.53249 -0.00044 -0.00082 0.00491 0.00410 1.53658 D183 -3.09608 -0.00014 -0.00028 0.00223 0.00198 -3.09410 D184 -1.32298 -0.00046 -0.00092 0.00442 0.00348 -1.31950 D185 0.33163 -0.00016 -0.00037 0.00174 0.00136 0.33300 D186 -1.50271 0.00039 0.00038 0.00036 0.00074 -1.50197 D187 3.11820 0.00014 0.00004 0.00141 0.00144 3.11964 D188 1.31936 0.00026 0.00116 -0.00765 -0.00648 1.31288 D189 -0.34291 0.00001 0.00082 -0.00659 -0.00578 -0.34869 D190 1.50651 -0.00043 -0.00025 -0.00243 -0.00268 1.50384 D191 -3.11308 -0.00017 0.00022 -0.00404 -0.00382 -3.11690 D192 -1.32197 -0.00024 -0.00096 0.00551 0.00453 -1.31744 D193 0.34162 0.00001 -0.00050 0.00390 0.00338 0.34500 D194 1.03532 -0.00022 0.00027 -0.00552 -0.00562 1.02970 D195 -1.03417 0.00026 -0.00044 0.00674 0.00666 -1.02751 D196 -1.02518 0.00015 -0.00016 0.00427 0.00446 -1.02072 D197 1.04375 -0.00026 0.00050 -0.00722 -0.00709 1.03666 D198 -0.73225 -0.00001 0.00015 -0.00122 -0.00083 -0.73308 D199 -0.73477 0.00006 0.00030 -0.00084 -0.00031 -0.73507 D200 0.73267 -0.00006 0.00014 -0.00234 -0.00243 0.73024 D201 0.73016 0.00001 0.00029 -0.00197 -0.00191 0.72825 D202 0.71818 0.00001 -0.00016 0.00067 0.00029 0.71847 D203 0.71746 -0.00004 -0.00058 0.00283 0.00203 0.71949 D204 -0.74225 0.00000 -0.00016 0.00217 0.00223 -0.74001 D205 -0.74296 -0.00005 -0.00058 0.00432 0.00397 -0.73899 D206 1.03810 -0.00026 0.00050 -0.00737 -0.00723 1.03088 D207 -1.03517 0.00025 -0.00032 0.00637 0.00641 -1.02876 D208 -0.73425 0.00014 -0.00017 0.00293 0.00299 -0.73126 D209 -0.73656 0.00001 -0.00032 0.00199 0.00189 -0.73467 D210 0.73553 0.00001 -0.00016 0.00029 -0.00009 0.73544 D211 0.73322 -0.00012 -0.00031 -0.00065 -0.00119 0.73203 Item Value Threshold Converged? Maximum Force 0.008159 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.311074 0.001800 NO RMS Displacement 0.044638 0.001200 NO Predicted change in Energy=-2.734363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.028258 0.615063 -3.909829 2 6 0 -5.207913 -1.012018 -8.870412 3 34 0 -4.526156 -0.368506 1.373051 4 6 0 -4.537733 -0.371778 -7.657830 5 48 0 -1.999546 -0.255193 0.442195 6 6 0 -3.331034 0.550628 -7.957350 7 48 0 -5.827342 1.992945 1.215992 8 6 0 -2.088481 -0.166687 -8.467077 9 48 0 -5.943201 -2.447297 0.398415 10 8 0 -1.135601 0.364415 -9.057520 11 1 0 -3.576885 1.321403 -8.691997 12 34 0 -2.280715 0.550617 -4.024961 13 8 0 -6.147737 -1.817082 -8.830443 14 34 0 -6.320474 2.937482 -3.216258 15 8 0 -4.630342 -0.600079 -10.062497 16 34 0 -6.421623 -1.759797 -4.021877 17 8 0 -2.098464 -1.511442 -8.129029 18 34 0 -0.596325 2.028927 0.204696 19 1 0 -5.048876 -1.040352 -10.838280 20 34 0 -0.705190 -2.382399 -0.587470 21 1 0 -1.272213 -1.963110 -8.412286 22 48 0 -1.562628 -1.878175 -3.086574 23 16 0 -5.838308 0.609963 -6.683682 24 48 0 -1.450619 2.468816 -2.307904 25 34 0 -8.501162 2.180813 0.985991 26 1 0 -4.213315 -1.191986 -7.009302 27 34 0 -4.568831 4.365836 1.012239 28 34 0 -4.791890 -4.663847 -0.616408 29 1 0 -3.030667 1.058324 -7.029762 30 34 0 -8.621511 -2.429448 0.138822 31 48 0 -4.568499 4.285380 -1.678622 32 48 0 -8.410543 2.152598 -1.705391 33 48 0 -8.542504 -1.447774 -2.363004 34 48 0 -4.747354 -3.677061 -3.112833 35 48 0 -1.852494 4.194046 1.327715 36 48 0 -2.070677 -4.732398 -0.258971 37 34 0 -2.319341 4.941213 -3.136883 38 34 0 -2.515017 -3.891213 -4.714445 39 48 0 -1.129683 6.288198 -1.191273 40 34 0 -0.503296 6.507927 1.268056 41 48 0 -1.430295 -5.883726 -3.339613 42 34 0 -0.849816 -6.962325 -1.107032 43 48 0 -9.792070 -0.220933 1.279817 44 34 0 -10.157505 0.610759 -3.177757 45 34 0 -12.467336 -0.137154 1.215495 46 48 0 -11.939529 0.304429 -1.238910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.223701 0.000000 3 Se 5.397067 10.286274 0.000000 4 C 3.906659 1.526239 9.030889 0.000000 5 Cd 5.373132 9.878819 2.695012 8.489192 0.000000 6 C 4.389436 2.607340 9.451429 1.548118 8.542515 7 Cd 5.367600 10.542725 2.700778 9.273603 4.506097 8 C 5.479228 3.257011 10.139581 2.587621 8.910156 9 Cd 5.364339 9.408073 2.698019 8.437191 4.512167 10 O 6.458663 4.302709 10.992263 3.751749 9.559022 11 H 5.047230 2.852532 10.249980 2.204449 9.402505 12 Se 2.750709 5.872710 5.918220 4.375235 4.547952 13 O 5.601875 1.238141 10.432602 2.460901 10.277587 14 Se 2.746724 6.986115 5.933876 5.818671 6.499836 15 O 6.284126 1.387209 11.438367 2.417255 10.834602 16 Se 2.755718 5.053767 5.885043 4.323863 6.461155 17 O 5.559439 3.235390 9.873678 2.733294 8.663361 18 Se 6.210504 10.624109 4.749348 9.116875 2.691215 19 H 7.123500 1.974487 12.240964 3.289912 11.711703 20 Se 6.221878 9.526783 4.743331 8.289812 2.694545 21 H 6.405230 4.074825 10.434736 3.710143 9.046978 22 Cd 4.347939 6.891380 5.563259 5.658344 3.908603 23 S 2.889718 2.794640 8.221319 1.898493 8.140191 24 Cd 4.336134 8.324661 5.573038 6.798600 3.909551 25 Se 6.203361 10.871446 4.738092 9.845818 6.964255 26 H 3.679170 2.117864 8.428513 1.094795 7.829633 27 Se 6.205330 11.269274 4.748263 9.880084 5.317903 28 Se 6.226506 9.035348 4.741151 8.250338 5.324852 29 H 3.731063 3.523452 8.653300 2.170463 7.656283 30 Se 6.210643 9.737970 4.747920 9.038751 6.976378 31 Cd 4.319825 8.955061 5.565353 7.578984 5.631535 32 Cd 4.320117 8.462219 5.560686 7.536754 7.177079 33 Cd 4.358658 7.325008 5.590525 6.725410 7.218150 34 Cd 4.374522 6.361155 5.578406 5.623685 5.647819 35 Cd 7.094114 11.931628 5.288421 10.430593 4.538887 36 Cd 7.118384 9.891431 5.266539 8.935574 4.532335 37 Se 5.162485 8.755465 7.307712 7.320389 6.317809 38 Se 5.222099 5.728309 7.315173 5.014112 6.330662 39 Cd 7.400939 11.353163 7.900854 9.888703 6.800062 40 Se 9.056026 13.471137 7.967418 11.969898 6.975715 41 Cd 7.450150 8.282130 7.887408 7.660596 6.804888 42 Se 9.095705 10.708372 7.946366 9.997449 6.979083 43 Cd 7.094027 11.165459 5.268807 10.368816 7.837488 44 Se 5.181229 7.716099 7.306224 7.253845 8.966952 45 Se 9.065024 12.457533 7.946112 11.902502 10.496979 46 Cd 7.415927 10.260970 7.888808 9.820711 10.096661 6 7 8 9 10 6 C 0.000000 7 Cd 9.615718 0.000000 8 C 1.522597 10.602119 0.000000 9 Cd 9.253636 4.516371 9.932623 0.000000 10 O 2.462717 11.410942 1.240432 10.974218 0.000000 11 H 1.092814 10.182522 2.116683 10.121173 2.647509 12 Se 4.070240 6.490490 4.503762 6.478237 5.164553 13 O 3.781820 10.749410 4.396976 9.252611 5.471014 14 Se 6.091943 4.558527 7.424064 6.496464 8.223377 15 O 2.728365 11.634470 3.032203 10.703574 3.762106 16 Se 5.511602 6.470820 6.408894 4.498947 7.603421 17 O 2.408493 10.654327 1.386630 9.400805 2.303919 18 Se 8.734014 5.327997 9.069008 6.975901 9.426032 19 H 3.712406 12.454411 3.892278 11.359692 4.523074 20 Se 8.355408 6.973704 8.301270 5.330379 8.914707 21 H 3.280944 11.362363 1.973938 9.984038 2.419166 22 Cd 5.722832 7.189258 5.670585 5.626585 6.392477 23 S 2.812859 8.019826 4.224321 7.714527 5.273600 24 Cd 6.255529 5.639149 6.729648 7.188576 7.077080 25 Se 10.458063 2.690262 11.661635 5.320509 12.586616 26 H 2.171156 8.966846 2.773313 7.709901 4.011222 27 Se 9.825552 2.693692 10.795987 6.977425 11.366551 28 Se 9.122186 6.981599 9.442768 2.696011 10.483523 29 H 1.099270 8.757132 2.110508 8.714932 2.860872 30 Se 10.120178 5.340902 11.039116 2.690921 12.182661 31 Cd 7.409596 3.901120 8.488493 7.178637 9.033653 32 Cd 8.213081 3.902934 9.542953 5.627860 10.496484 33 Cd 7.902515 5.658610 8.975261 3.921843 10.147059 34 Cd 6.583971 7.214851 6.932551 3.907842 8.044725 35 Cd 10.083303 4.544969 10.724255 7.855248 11.092030 36 Cd 9.421460 7.843360 9.392499 4.544259 10.211089 37 Se 6.598307 6.320275 7.386130 8.956606 7.576428 38 Se 5.559881 8.986929 5.304364 6.322869 6.235019 39 Cd 9.140320 6.805301 9.773544 10.099799 9.847288 40 Se 11.339913 6.980919 11.909496 10.514033 12.031628 41 Cd 8.144767 10.105914 7.707700 6.793248 8.474702 42 Se 10.465552 10.505668 10.093822 6.970970 10.815408 43 Cd 11.298918 4.541410 12.423775 4.532920 13.495838 44 Se 8.333597 6.321850 9.679385 6.316730 10.771586 45 Se 12.964804 6.973295 14.194144 6.969127 15.303419 46 Cd 10.922648 6.799740 12.227490 6.797704 13.336384 11 12 13 14 15 11 H 0.000000 12 Se 4.904629 0.000000 13 O 4.059377 6.607005 0.000000 14 Se 6.334248 4.761384 7.358994 0.000000 15 O 2.584596 6.580022 2.302508 7.889352 0.000000 16 Se 6.276651 4.741850 4.816701 4.766936 6.406460 17 O 3.244638 4.596594 4.120922 7.858347 3.313501 18 Se 9.409329 4.786708 11.280235 6.730102 11.340204 19 H 3.514424 7.524308 2.417067 8.691107 0.985317 20 Se 9.362058 4.785521 9.893811 8.169643 10.409593 21 H 4.022161 5.156017 4.895601 8.746396 3.982221 22 Cd 6.761309 2.700972 7.349761 6.770854 7.727089 23 S 3.107010 4.441710 3.254977 4.203909 3.786790 24 Cd 6.825994 2.704964 9.109081 4.975966 8.925384 25 Se 10.892682 8.152371 10.857447 4.794460 12.032693 26 H 3.090895 3.959532 2.729338 5.989975 3.137877 27 Se 10.218841 6.720473 11.730295 4.794647 12.137293 28 Se 10.124949 6.716761 8.798452 8.177774 10.284402 29 H 1.769347 3.138315 4.607227 5.375581 3.808772 30 Se 10.839764 8.150066 9.324283 6.734632 11.105986 31 Cd 7.678273 4.968673 9.533236 2.692689 9.703654 32 Cd 8.536263 6.746966 8.464338 2.695765 9.576449 33 Cd 8.507754 6.779799 6.906451 4.989582 8.677892 34 Cd 7.581669 4.978911 6.173464 6.799822 7.601273 35 Cd 10.565047 6.489152 12.560690 6.495344 12.666373 36 Cd 10.489666 6.491306 9.929331 9.253831 10.942444 37 Se 6.748609 4.479677 9.630566 4.475523 9.165739 38 Se 6.642278 4.501127 5.868570 7.959720 6.626298 39 Cd 9.323020 6.501884 12.216110 6.501706 11.764421 40 Se 11.642578 8.164851 14.252900 8.166806 13.997775 41 Cd 9.228746 6.526384 8.303075 10.086762 9.129864 42 Se 11.558060 8.185724 10.686092 11.505786 11.617699 43 Cd 11.850924 9.228024 10.864908 6.499404 12.467369 44 Se 8.614895 7.922449 7.343400 4.487530 8.911527 45 Se 13.391262 11.476178 11.986675 8.177881 13.741393 46 Cd 11.247958 10.055615 9.781464 6.512806 11.493391 16 17 18 19 20 16 Se 0.000000 17 O 5.968256 0.000000 18 Se 8.133415 9.178323 0.000000 19 H 6.990378 4.033223 12.296056 0.000000 20 Se 6.697790 7.718478 4.483211 11.213732 0.000000 21 H 6.770041 0.983326 9.520796 4.582588 7.856530 22 Cd 4.949609 5.084090 5.199197 8.540773 2.689789 23 S 3.611263 4.536058 8.771636 4.539540 8.512751 24 Cd 6.747574 7.081501 2.690071 9.900961 5.200947 25 Se 6.703106 11.735028 7.944806 12.732147 9.169289 26 H 3.758157 2.414215 8.688997 3.922018 7.413768 27 Se 8.142391 11.144860 4.679110 13.034267 7.938858 28 Se 4.763061 8.580890 7.941675 10.848153 4.680487 29 H 5.337393 2.946369 7.694509 4.793998 7.664825 30 Se 4.753878 10.571198 9.180690 11.627126 7.949708 31 Cd 6.743076 9.017315 4.941318 10.606296 7.782997 32 Cd 4.962735 9.722687 8.045230 10.242333 9.010461 33 Cd 2.710601 8.647355 9.045568 9.176150 8.090089 34 Cd 2.702857 6.071964 7.797137 8.168578 4.938897 35 Cd 9.216469 11.047312 2.743514 13.624507 6.945060 36 Cd 6.475071 8.503713 6.935721 11.594078 2.737693 37 Se 7.906672 8.161316 4.755665 10.126253 7.920877 38 Se 4.503794 4.182847 7.932679 7.214513 4.752254 39 Cd 10.039281 10.483577 4.513821 12.733125 8.701955 40 Se 11.461467 12.456326 4.604435 14.973382 9.084142 41 Cd 6.510425 6.519342 8.710207 9.632362 4.512135 42 Se 8.161351 8.976619 9.089968 12.140801 4.611571 43 Cd 6.468073 12.222249 9.527827 13.039080 9.525234 44 Se 4.504319 9.693656 10.240525 9.354564 10.247675 45 Se 8.161720 14.025773 12.109274 14.182482 12.109496 46 Cd 6.515614 12.149802 11.564003 11.892747 11.569520 21 22 23 24 25 21 H 0.000000 22 Cd 5.334300 0.000000 23 S 5.518877 6.116490 0.000000 24 Cd 7.545679 4.417602 6.469512 0.000000 25 Se 12.560152 9.011350 8.269355 7.787352 0.000000 26 H 3.348593 4.783805 2.448194 6.567884 9.679159 27 Se 11.821376 8.051410 8.657098 4.934094 4.498693 28 Se 8.969828 4.928470 8.106779 8.056062 7.948318 29 H 3.759335 5.130974 2.864201 5.175131 9.769268 30 Se 11.284994 7.780418 7.970620 9.022259 4.688997 31 Cd 9.759680 7.000500 6.338117 3.662932 5.195691 32 Cd 10.624370 8.065279 5.812012 6.993108 2.693055 33 Cd 9.471880 7.030467 5.496837 8.101701 4.938028 34 Cd 6.564940 3.657753 5.685043 7.020554 8.075031 35 Cd 11.537544 7.512778 9.639235 4.044212 6.955190 36 Cd 8.647718 4.049696 9.165848 7.512662 9.523317 37 Se 8.751916 6.861429 6.612310 2.748569 7.926715 38 Se 4.351570 2.758502 5.931504 6.882903 10.256628 39 Cd 10.965739 8.394597 9.196742 3.992185 8.714918 40 Se 12.886377 9.508507 11.246265 5.477164 9.097765 41 Cd 6.413129 4.015716 8.531200 8.416044 11.564809 42 Se 8.862127 5.502297 10.645357 9.526252 12.104579 43 Cd 13.021521 9.462322 8.929722 9.470285 2.742474 44 Se 10.628900 8.948465 5.563000 8.945328 4.748193 45 Se 14.878140 11.851228 10.339206 11.856369 4.599585 46 Cd 13.053378 10.763721 8.183140 10.763111 4.504816 26 27 28 29 30 26 H 0.000000 27 Se 9.765290 0.000000 28 Se 7.297785 9.178095 0.000000 29 H 2.542237 8.830592 8.773611 0.000000 30 Se 8.488768 7.960086 4.497656 9.737078 0.000000 31 Cd 7.651395 2.692064 9.014813 6.435333 8.051020 32 Cd 7.545491 5.200259 7.793873 7.647838 4.943761 33 Cd 6.355737 7.808995 5.240308 7.644574 2.688690 34 Cd 4.652232 9.040812 2.684747 6.380691 5.209500 35 Cd 10.202385 2.739986 9.533201 9.003792 9.544827 36 Cd 7.917852 9.520222 2.745443 8.960896 6.955232 37 Se 7.496592 4.754627 10.233449 5.544125 10.235929 38 Se 3.928920 10.256312 4.751318 5.488580 7.936009 39 Cd 9.965510 4.514275 11.562418 8.065561 11.571257 40 Se 11.898216 4.602453 12.114115 10.244001 12.126717 41 Cd 6.574515 11.569034 4.494916 8.023120 8.703169 42 Se 8.913289 12.109898 4.589516 10.206158 9.082862 43 Cd 10.038673 6.956456 6.952478 10.788984 2.747657 44 Se 7.298221 7.930319 7.948069 8.113574 4.754138 45 Se 11.699950 9.094208 9.097214 12.588255 4.604803 46 Cd 9.758641 8.711480 8.726971 10.652237 4.514584 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.394404 0.000000 33 Cd 7.009291 3.662314 0.000000 34 Cd 8.092553 7.027429 4.464877 0.000000 35 Cd 4.052540 7.508345 9.497777 9.489626 0.000000 36 Cd 9.464399 9.470439 7.556471 4.052514 9.068990 37 Se 2.759593 6.850422 8.952419 8.953797 4.550697 38 Se 8.960451 8.963218 6.915944 2.755785 10.115238 39 Cd 4.009270 8.389186 10.778133 10.774337 3.354583 40 Se 5.490765 9.504464 11.878832 11.871740 2.679168 41 Cd 10.771162 10.769264 8.438895 3.990449 11.114121 42 Se 11.860277 11.857675 9.548046 5.477865 11.462895 43 Cd 7.506325 4.056320 4.041868 7.529233 9.084668 44 Se 6.854724 2.756266 2.740367 6.903575 10.105070 45 Se 9.504018 5.498373 5.470620 9.532234 11.465023 46 Cd 8.388886 4.010869 3.984167 8.431562 11.111478 36 37 38 39 40 36 Cd 0.000000 37 Se 10.095691 0.000000 38 Se 4.555906 8.974338 0.000000 39 Cd 11.099919 2.648595 10.860585 0.000000 40 Se 11.451350 5.015586 12.164681 2.547340 0.000000 41 Cd 3.350522 10.863278 2.652714 12.363715 13.253037 42 Se 2.679978 12.164457 5.021758 13.253746 13.682427 43 Cd 9.074200 10.099340 10.117195 11.113597 11.469918 44 Se 10.122521 8.954961 9.002044 10.848088 12.155065 45 Se 11.462149 12.153798 12.178087 13.252172 13.685690 46 Cd 11.123136 10.846662 10.885963 12.355587 13.249743 41 42 43 44 45 41 Cd 0.000000 42 Se 2.546517 0.000000 43 Cd 11.105208 11.450211 0.000000 44 Se 10.879740 12.176723 4.549200 0.000000 45 Se 13.250977 13.672742 2.677350 5.019498 0.000000 46 Cd 12.375388 13.259142 3.351354 2.651146 2.549055 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.165654 -0.024113 2.401215 2 6 0 -2.578163 -1.792008 6.683901 3 34 0 0.487615 0.077792 -2.955201 4 6 0 -2.287588 -0.759866 5.597783 5 48 0 -1.544990 1.779236 -2.468685 6 6 0 -2.672650 0.702264 5.930308 7 48 0 2.846138 0.916354 -1.941107 8 6 0 -4.169934 0.967807 6.007289 9 48 0 -0.089069 -2.490257 -2.362020 10 8 0 -4.705936 1.945403 6.551055 11 1 0 -2.241898 1.033957 6.878293 12 34 0 -2.216619 1.770795 2.029394 13 8 0 -2.391798 -3.011982 6.584267 14 34 0 2.424091 0.869835 2.597602 15 8 0 -3.103890 -1.209927 7.828078 16 34 0 -0.678167 -2.714104 2.092570 17 8 0 -4.896549 0.006683 5.320984 18 34 0 -1.203762 4.377356 -1.855517 19 1 0 -3.316256 -1.885836 8.512838 20 34 0 -4.118153 0.998978 -2.293762 21 1 0 -5.859258 0.206916 5.326360 22 48 0 -3.957235 0.561292 0.355295 23 16 0 -0.440785 -0.828225 5.163129 24 48 0 -1.089348 3.893413 0.788191 25 34 0 4.814704 -0.770027 -1.221124 26 1 0 -2.832151 -1.082693 4.704580 27 34 0 3.357112 3.485034 -1.311214 28 34 0 -2.610488 -3.431078 -2.201476 29 1 0 -2.286561 1.361805 5.140159 30 34 0 1.767673 -4.306959 -1.659767 31 48 0 2.477963 3.179754 1.214871 32 48 0 3.903034 -0.976196 1.304524 33 48 0 1.551991 -3.763595 0.964598 34 48 0 -2.796538 -2.906717 0.424985 35 48 0 1.394323 5.219698 -2.114910 36 48 0 -4.499531 -1.613633 -3.017487 37 34 0 0.820435 5.043317 2.396009 38 34 0 -5.028209 -1.705110 1.506716 39 48 0 1.403671 7.010775 0.721494 40 34 0 1.847709 7.819492 -1.652900 41 48 0 -6.626150 -2.307717 -0.523146 42 34 0 -7.027927 -2.502079 -3.030246 43 48 0 4.336785 -3.373444 -1.938745 44 34 0 3.744817 -3.418863 2.571547 45 34 0 6.292561 -5.121891 -1.403884 46 48 0 5.432292 -4.667304 0.952165 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0094263 0.0092717 0.0067299 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5299.1302168841 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20129 LenP2D= 49829. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7526 S= 0.5013 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) = -1384.38601377 A.U. after 16 cycles Convg = 0.6527D-08 -V/T = 2.1932 = 0.0000 = 0.0000 = 0.5000 = 0.7527 S= 0.5013 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7527, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20129 LenP2D= 49829. 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 0.000563571 0.002950569 -0.002890592 2 6 -0.000668829 -0.001191681 -0.001013839 3 34 -0.000095683 -0.000456134 0.001713571 4 6 0.004711471 -0.000894489 -0.001595110 5 48 -0.000775938 0.000017654 0.000676535 6 6 0.000701793 0.000285240 -0.001781915 7 48 0.000834970 -0.000806162 0.000480649 8 6 0.002109034 0.002125858 -0.000861598 9 48 0.000852952 0.000873831 0.000935997 10 8 -0.005792406 -0.002573067 0.002860485 11 1 -0.001219846 0.000125381 0.000215430 12 34 -0.000393857 -0.000654941 0.001350347 13 8 0.003429916 0.001996546 0.000278261 14 34 0.000214036 -0.001105412 0.001189755 15 8 -0.000007259 0.000163131 -0.000073330 16 34 -0.000258344 0.000339238 0.000645730 17 8 0.000281067 -0.000974441 -0.000405204 18 34 0.000677664 -0.000897469 -0.000408137 19 1 -0.000317107 0.000334160 0.001207334 20 34 0.000711366 0.000793788 -0.000109017 21 1 0.000262977 -0.000217801 -0.000401552 22 48 0.000452681 0.001119210 -0.000463051 23 16 -0.003018490 -0.000858315 0.002438651 24 48 0.000409077 -0.000758006 -0.000839759 25 34 0.000177895 0.000811149 -0.000076434 26 1 -0.001096269 0.000411775 0.000362658 27 34 -0.001360358 -0.000000868 -0.000017152 28 34 -0.001496475 -0.000028585 -0.000112251 29 1 0.000431464 -0.000692399 -0.000161997 30 34 0.000301517 -0.000998165 -0.000538121 31 48 -0.000624300 0.000333477 -0.000380607 32 48 0.000517402 0.001098781 -0.000298838 33 48 0.000009118 -0.000590986 -0.000905813 34 48 -0.000179532 -0.000510989 -0.001038119 35 48 0.000879405 0.001377419 0.000084431 36 48 0.000773052 -0.001321798 -0.000418280 37 34 0.000719071 0.001419730 0.000213917 38 34 0.000615273 -0.001324789 -0.000072403 39 48 -0.000213885 -0.000298566 -0.000018712 40 34 0.000256586 0.000323248 0.000141042 41 48 -0.000281561 0.000441205 0.000044982 42 34 0.000274840 -0.000372386 -0.000034824 43 48 -0.001295675 0.000224198 0.000111774 44 34 -0.001936976 0.000004829 0.000008190 45 34 -0.000519079 -0.000032482 -0.000157107 46 48 0.000383671 -0.000010488 0.000114022 ------------------------------------------------------------------- Cartesian Forces: Max 0.005792406 RMS 0.001183600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006913672 RMS 0.000768701 Search for a local minimum. Step number 14 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -2.72D-03 DEPred=-2.73D-03 R= 9.93D-01 SS= 1.41D+00 RLast= 5.43D-01 DXNew= 2.0714D+00 1.6281D+00 Trust test= 9.93D-01 RLast= 5.43D