Entering Link 1 = C:\G09W\l1.exe PID= 368. 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 17-Oct-2011 ****************************************** ------------------------------------- # 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; ------------------------ 13 molecule cluster, opt ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cd -0.69259 -0.74654 2.90413 Cd -1.82729 0.3158 -2.71888 Cd 2.03871 1.89518 -1.52257 Cd 1.55851 -2.36297 -2.23659 Cd -3.45612 -2.08987 -0.10635 Cd -2.97501 2.07653 0.55392 Cd -0.03456 3.27779 1.46383 Cd 3.26608 0.65634 1.97379 Cd 2.91849 -2.57911 1.40743 Cd -0.88189 -4.13167 0.23147 Cd -1.16764 4.16105 -2.03965 Cd -2.06203 -3.5878 -3.31039 Cd 4.99171 -0.70613 -1.1277 S -1.20968 -1.23339 5.21757 C -2.66889 -0.33593 5.70099 C -2.54102 1.07875 6.2959 C -2.56146 2.30854 5.36919 C -4.05922 -0.97419 5.52434 O -4.78299 -0.7854 4.30556 O -1.33932 2.81536 4.8266 H -5.72554 -0.80627 4.4866 H -1.41774 3.76254 4.69135 O -4.5584 -1.66187 6.4525 O -3.65366 2.86746 5.08941 Se -2.39796 4.0913 2.02835 Se 0.98004 4.09032 -0.77254 Se 0.95813 1.37542 2.92276 Se -2.99714 2.46553 -2.00326 Se 0.81488 0.07146 -3.04737 Se 4.23233 1.51129 -0.27387 Se 4.4489 -1.34461 3.05383 Se 3.75034 -2.86627 -1.02463 Se 0.47975 -3.04216 2.14634 Se 0.01019 -4.39423 -2.18195 Se -3.38142 -4.54351 0.63084 Se -3.03878 -0.25742 1.68593 Se -3.47194 -1.63613 -2.65789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,14) 2.42 estimate D2E/DX2 ! ! R2 R(1,27) 2.6885 estimate D2E/DX2 ! ! R3 R(1,33) 2.6867 estimate D2E/DX2 ! ! R4 R(1,36) 2.6885 estimate D2E/DX2 ! ! R5 R(2,28) 2.5499 estimate D2E/DX2 ! ! R6 R(2,29) 2.6737 estimate D2E/DX2 ! ! R7 R(2,37) 2.5532 estimate D2E/DX2 ! ! R8 R(3,26) 2.5499 estimate D2E/DX2 ! ! R9 R(3,29) 2.6737 estimate D2E/DX2 ! ! R10 R(3,30) 2.5532 estimate D2E/DX2 ! ! R11 R(4,29) 2.6715 estimate D2E/DX2 ! ! R12 R(4,32) 2.5547 estimate D2E/DX2 ! ! R13 R(4,34) 2.5547 estimate D2E/DX2 ! ! R14 R(5,35) 2.5631 estimate D2E/DX2 ! ! R15 R(5,36) 2.597 estimate D2E/DX2 ! ! R16 R(5,37) 2.5916 estimate D2E/DX2 ! ! R17 R(6,25) 2.5625 estimate D2E/DX2 ! ! R18 R(6,28) 2.5867 estimate D2E/DX2 ! ! R19 R(6,36) 2.5948 estimate D2E/DX2 ! ! R20 R(7,25) 2.5625 estimate D2E/DX2 ! ! R21 R(7,26) 2.5867 estimate D2E/DX2 ! ! R22 R(7,27) 2.5948 estimate D2E/DX2 ! ! R23 R(8,27) 2.597 estimate D2E/DX2 ! ! R24 R(8,30) 2.5916 estimate D2E/DX2 ! ! R25 R(8,31) 2.5631 estimate D2E/DX2 ! ! R26 R(9,31) 2.5645 estimate D2E/DX2 ! ! R27 R(9,32) 2.5864 estimate D2E/DX2 ! ! R28 R(9,33) 2.59 estimate D2E/DX2 ! ! R29 R(10,33) 2.5899 estimate D2E/DX2 ! ! R30 R(10,34) 2.5864 estimate D2E/DX2 ! ! R31 R(10,35) 2.5645 estimate D2E/DX2 ! ! R32 R(11,26) 2.4946 estimate D2E/DX2 ! ! R33 R(11,28) 2.4946 estimate D2E/DX2 ! ! R34 R(12,34) 2.4936 estimate D2E/DX2 ! ! R35 R(12,37) 2.4945 estimate D2E/DX2 ! ! R36 R(13,30) 2.4945 estimate D2E/DX2 ! ! R37 R(13,32) 2.4936 estimate D2E/DX2 ! ! R38 R(14,15) 1.78 estimate D2E/DX2 ! ! R39 R(15,16) 1.54 estimate D2E/DX2 ! ! R40 R(15,18) 1.54 estimate D2E/DX2 ! ! R41 R(16,17) 1.54 estimate D2E/DX2 ! ! R42 R(17,20) 1.43 estimate D2E/DX2 ! ! R43 R(17,24) 1.2584 estimate D2E/DX2 ! ! R44 R(18,19) 1.43 estimate D2E/DX2 ! ! R45 R(18,23) 1.2584 estimate D2E/DX2 ! ! R46 R(19,21) 0.96 estimate D2E/DX2 ! ! R47 R(20,22) 0.96 estimate D2E/DX2 ! ! A1 A(14,1,27) 106.4608 estimate D2E/DX2 ! ! A2 A(14,1,33) 101.0097 estimate D2E/DX2 ! ! A3 A(14,1,36) 106.457 estimate D2E/DX2 ! ! A4 A(27,1,33) 114.106 estimate D2E/DX2 ! ! A5 A(27,1,36) 113.289 estimate D2E/DX2 ! ! A6 A(33,1,36) 114.1067 estimate D2E/DX2 ! ! A7 A(28,2,29) 124.3952 estimate D2E/DX2 ! ! A8 A(28,2,37) 110.0174 estimate D2E/DX2 ! ! A9 A(29,2,37) 124.7244 estimate D2E/DX2 ! ! A10 A(26,3,29) 124.3957 estimate D2E/DX2 ! ! A11 A(26,3,30) 110.0168 estimate D2E/DX2 ! ! A12 A(29,3,30) 124.7246 estimate D2E/DX2 ! ! A13 A(29,4,32) 124.2177 estimate D2E/DX2 ! ! A14 A(29,4,34) 124.2184 estimate D2E/DX2 ! ! A15 A(32,4,34) 110.6833 estimate D2E/DX2 ! ! A16 A(35,5,36) 118.1839 estimate D2E/DX2 ! ! A17 A(35,5,37) 116.8047 estimate D2E/DX2 ! ! A18 A(36,5,37) 123.8422 estimate D2E/DX2 ! ! A19 A(25,6,28) 116.9054 estimate D2E/DX2 ! ! A20 A(25,6,36) 117.4994 estimate D2E/DX2 ! ! A21 A(28,6,36) 124.4956 estimate D2E/DX2 ! ! A22 A(25,7,26) 116.905 estimate D2E/DX2 ! ! A23 A(25,7,27) 117.4995 estimate D2E/DX2 ! ! A24 A(26,7,27) 124.4957 estimate D2E/DX2 ! ! A25 A(27,8,30) 123.8424 estimate D2E/DX2 ! ! A26 A(27,8,31) 118.1843 estimate D2E/DX2 ! ! A27 A(30,8,31) 116.8041 estimate D2E/DX2 ! ! A28 A(31,9,32) 117.723 estimate D2E/DX2 ! ! A29 A(31,9,33) 117.6987 estimate D2E/DX2 ! ! A30 A(32,9,33) 123.4547 estimate D2E/DX2 ! ! A31 A(33,10,34) 123.4545 estimate D2E/DX2 ! ! A32 A(33,10,35) 117.6996 estimate D2E/DX2 ! ! A33 A(34,10,35) 117.7223 estimate D2E/DX2 ! ! A34 A(26,11,28) 127.2074 estimate D2E/DX2 ! ! A35 A(34,12,37) 127.1821 estimate D2E/DX2 ! ! A36 A(30,13,32) 127.1826 estimate D2E/DX2 ! ! A37 A(1,14,15) 109.4732 estimate D2E/DX2 ! ! A38 A(14,15,16) 120.0002 estimate D2E/DX2 ! ! A39 A(14,15,18) 119.9995 estimate D2E/DX2 ! ! A40 A(16,15,18) 120.0003 estimate D2E/DX2 ! ! A41 A(15,16,17) 120.0013 estimate D2E/DX2 ! ! A42 A(16,17,20) 120.0006 estimate D2E/DX2 ! ! A43 A(16,17,24) 119.9998 estimate D2E/DX2 ! ! A44 A(20,17,24) 119.9996 estimate D2E/DX2 ! ! A45 A(15,18,19) 119.9996 estimate D2E/DX2 ! ! A46 A(15,18,23) 120.0002 estimate D2E/DX2 ! ! A47 A(19,18,23) 120.0001 estimate D2E/DX2 ! ! A48 A(18,19,21) 109.4712 estimate D2E/DX2 ! ! A49 A(17,20,22) 109.4714 estimate D2E/DX2 ! ! A50 A(6,25,7) 80.289 estimate D2E/DX2 ! ! A51 A(3,26,7) 98.4379 estimate D2E/DX2 ! ! A52 A(3,26,11) 103.441 estimate D2E/DX2 ! ! A53 A(7,26,11) 96.3363 estimate D2E/DX2 ! ! A54 A(1,27,7) 109.869 estimate D2E/DX2 ! ! A55 A(1,27,8) 108.9405 estimate D2E/DX2 ! ! A56 A(7,27,8) 109.7272 estimate D2E/DX2 ! ! A57 A(2,28,6) 98.4379 estimate D2E/DX2 ! ! A58 A(2,28,11) 103.4416 estimate D2E/DX2 ! ! A59 A(6,28,11) 96.3358 estimate D2E/DX2 ! ! A60 A(2,29,3) 108.6586 estimate D2E/DX2 ! ! A61 A(2,29,4) 108.7276 estimate D2E/DX2 ! ! A62 A(3,29,4) 108.7278 estimate D2E/DX2 ! ! A63 A(3,30,8) 98.8264 estimate D2E/DX2 ! ! A64 A(3,30,13) 103.1679 estimate D2E/DX2 ! ! A65 A(8,30,13) 96.7252 estimate D2E/DX2 ! ! A66 A(8,31,9) 80.2053 estimate D2E/DX2 ! ! A67 A(4,32,9) 98.5274 estimate D2E/DX2 ! ! A68 A(4,32,13) 103.7006 estimate D2E/DX2 ! ! A69 A(9,32,13) 95.9007 estimate D2E/DX2 ! ! A70 A(1,33,9) 109.7901 estimate D2E/DX2 ! ! A71 A(1,33,10) 109.7892 estimate D2E/DX2 ! ! A72 A(9,33,10) 111.0584 estimate D2E/DX2 ! ! A73 A(4,34,10) 98.5276 estimate D2E/DX2 ! ! A74 A(4,34,12) 103.7005 estimate D2E/DX2 ! ! A75 A(10,34,12) 95.9013 estimate D2E/DX2 ! ! A76 A(5,35,10) 80.2052 estimate D2E/DX2 ! ! A77 A(1,36,5) 108.9404 estimate D2E/DX2 ! ! A78 A(1,36,6) 109.8694 estimate D2E/DX2 ! ! A79 A(5,36,6) 109.7278 estimate D2E/DX2 ! ! A80 A(2,37,5) 98.8262 estimate D2E/DX2 ! ! A81 A(2,37,12) 103.1687 estimate D2E/DX2 ! ! A82 A(5,37,12) 96.7249 estimate D2E/DX2 ! ! D1 D(27,1,14,15) 90.5737 estimate D2E/DX2 ! ! D2 D(33,1,14,15) -149.9968 estimate D2E/DX2 ! ! D3 D(36,1,14,15) -30.5681 estimate D2E/DX2 ! ! D4 D(14,1,27,7) -124.1984 estimate D2E/DX2 ! ! D5 D(14,1,27,8) 115.572 estimate D2E/DX2 ! ! D6 D(33,1,27,7) 125.2918 estimate D2E/DX2 ! ! D7 D(33,1,27,8) 5.0621 estimate D2E/DX2 ! ! D8 D(36,1,27,7) -7.5323 estimate D2E/DX2 ! ! D9 D(36,1,27,8) -127.762 estimate D2E/DX2 ! ! D10 D(14,1,33,9) -118.8206 estimate D2E/DX2 ! ! D11 D(14,1,33,10) 118.8147 estimate D2E/DX2 ! ! D12 D(27,1,33,9) -5.0356 estimate D2E/DX2 ! ! D13 D(27,1,33,10) -127.4004 estimate D2E/DX2 ! ! D14 D(36,1,33,9) 127.3986 estimate D2E/DX2 ! ! D15 D(36,1,33,10) 5.0338 estimate D2E/DX2 ! ! D16 D(14,1,36,5) -115.5689 estimate D2E/DX2 ! ! D17 D(14,1,36,6) 124.2006 estimate D2E/DX2 ! ! D18 D(27,1,36,5) 127.7629 estimate D2E/DX2 ! ! D19 D(27,1,36,6) 7.5324 estimate D2E/DX2 ! ! D20 D(33,1,36,5) -5.0608 estimate D2E/DX2 ! ! D21 D(33,1,36,6) -125.2913 estimate D2E/DX2 ! ! D22 D(29,2,28,6) -91.1492 estimate D2E/DX2 ! ! D23 D(29,2,28,11) 7.4869 estimate D2E/DX2 ! ! D24 D(37,2,28,6) 78.6253 estimate D2E/DX2 ! ! D25 D(37,2,28,11) 177.2614 estimate D2E/DX2 ! ! D26 D(28,2,29,3) 25.467 estimate D2E/DX2 ! ! D27 D(28,2,29,4) 143.6511 estimate D2E/DX2 ! ! D28 D(37,2,29,3) -142.824 estimate D2E/DX2 ! ! D29 D(37,2,29,4) -24.6399 estimate D2E/DX2 ! ! D30 D(28,2,37,5) -78.9204 estimate D2E/DX2 ! ! D31 D(28,2,37,12) -178.0133 estimate D2E/DX2 ! ! D32 D(29,2,37,5) 90.8131 estimate D2E/DX2 ! ! D33 D(29,2,37,12) -8.2798 estimate D2E/DX2 ! ! D34 D(29,3,26,7) 91.1492 estimate D2E/DX2 ! ! D35 D(29,3,26,11) -7.4873 estimate D2E/DX2 ! ! D36 D(30,3,26,7) -78.6256 estimate D2E/DX2 ! ! D37 D(30,3,26,11) -177.2621 estimate D2E/DX2 ! ! D38 D(26,3,29,2) -25.4669 estimate D2E/DX2 ! ! D39 D(26,3,29,4) -143.6508 estimate D2E/DX2 ! ! D40 D(30,3,29,2) 142.8243 estimate D2E/DX2 ! ! D41 D(30,3,29,4) 24.6404 estimate D2E/DX2 ! ! D42 D(26,3,30,8) 78.9205 estimate D2E/DX2 ! ! D43 D(26,3,30,13) 178.0137 estimate D2E/DX2 ! ! D44 D(29,3,30,8) -90.8133 estimate D2E/DX2 ! ! D45 D(29,3,30,13) 8.2799 estimate D2E/DX2 ! ! D46 D(32,4,29,2) -143.194 estimate D2E/DX2 ! ! D47 D(32,4,29,3) -25.0536 estimate D2E/DX2 ! ! D48 D(34,4,29,2) 25.0526 estimate D2E/DX2 ! ! D49 D(34,4,29,3) 143.1929 estimate D2E/DX2 ! ! D50 D(29,4,32,9) 90.7917 estimate D2E/DX2 ! ! D51 D(29,4,32,13) -7.4617 estimate D2E/DX2 ! ! D52 D(34,4,32,9) -78.8359 estimate D2E/DX2 ! ! D53 D(34,4,32,13) -177.0894 estimate D2E/DX2 ! ! D54 D(29,4,34,10) -90.7913 estimate D2E/DX2 ! ! D55 D(29,4,34,12) 7.4628 estimate D2E/DX2 ! ! D56 D(32,4,34,10) 78.8362 estimate D2E/DX2 ! ! D57 D(32,4,34,12) 177.0903 estimate D2E/DX2 ! ! D58 D(36,5,35,10) -84.5748 estimate D2E/DX2 ! ! D59 D(37,5,35,10) 83.5521 estimate D2E/DX2 ! ! D60 D(35,5,36,1) 54.5772 estimate D2E/DX2 ! ! D61 D(35,5,36,6) 174.895 estimate D2E/DX2 ! ! D62 D(37,5,36,1) -112.6494 estimate D2E/DX2 ! ! D63 D(37,5,36,6) 7.6684 estimate D2E/DX2 ! ! D64 D(35,5,37,2) -137.5497 estimate D2E/DX2 ! ! D65 D(35,5,37,12) -33.0453 estimate D2E/DX2 ! ! D66 D(36,5,37,2) 29.8386 estimate D2E/DX2 ! ! D67 D(36,5,37,12) 134.343 estimate D2E/DX2 ! ! D68 D(28,6,25,7) -84.3964 estimate D2E/DX2 ! ! D69 D(36,6,25,7) 84.1643 estimate D2E/DX2 ! ! D70 D(25,6,28,2) 137.9134 estimate D2E/DX2 ! ! D71 D(25,6,28,11) 33.2635 estimate D2E/DX2 ! ! D72 D(36,6,28,2) -29.7618 estimate D2E/DX2 ! ! D73 D(36,6,28,11) -134.4118 estimate D2E/DX2 ! ! D74 D(25,6,36,1) -55.614 estimate D2E/DX2 ! ! D75 D(25,6,36,5) -175.3658 estimate D2E/DX2 ! ! D76 D(28,6,36,1) 111.9944 estimate D2E/DX2 ! ! D77 D(28,6,36,5) -7.7574 estimate D2E/DX2 ! ! D78 D(26,7,25,6) 84.396 estimate D2E/DX2 ! ! D79 D(27,7,25,6) -84.1645 estimate D2E/DX2 ! ! D80 D(25,7,26,3) -137.9128 estimate D2E/DX2 ! ! D81 D(25,7,26,11) -33.2633 estimate D2E/DX2 ! ! D82 D(27,7,26,3) 29.7622 estimate D2E/DX2 ! ! D83 D(27,7,26,11) 134.4117 estimate D2E/DX2 ! ! D84 D(25,7,27,1) 55.6141 estimate D2E/DX2 ! ! D85 D(25,7,27,8) 175.3655 estimate D2E/DX2 ! ! D86 D(26,7,27,1) -111.994 estimate D2E/DX2 ! ! D87 D(26,7,27,8) 7.7574 estimate D2E/DX2 ! ! D88 D(30,8,27,1) 112.6485 estimate D2E/DX2 ! ! D89 D(30,8,27,7) -7.6686 estimate D2E/DX2 ! ! D90 D(31,8,27,1) -54.5776 estimate D2E/DX2 ! ! D91 D(31,8,27,7) -174.8947 estimate D2E/DX2 ! ! D92 D(27,8,30,3) -29.8388 estimate D2E/DX2 ! ! D93 D(27,8,30,13) -134.3425 estimate D2E/DX2 ! ! D94 D(31,8,30,3) 137.5492 estimate D2E/DX2 ! ! D95 D(31,8,30,13) 33.0454 estimate D2E/DX2 ! ! D96 D(27,8,31,9) 84.5751 estimate D2E/DX2 ! ! D97 D(30,8,31,9) -83.5515 estimate D2E/DX2 ! ! D98 D(32,9,31,8) 84.6059 estimate D2E/DX2 ! ! D99 D(33,9,31,8) -83.7052 estimate D2E/DX2 ! ! D100 D(31,9,32,4) -138.2149 estimate D2E/DX2 ! ! D101 D(31,9,32,13) -33.3661 estimate D2E/DX2 ! ! D102 D(33,9,32,4) 29.3695 estimate D2E/DX2 ! ! D103 D(33,9,32,13) 134.2182 estimate D2E/DX2 ! ! D104 D(31,9,33,1) 54.0282 estimate D2E/DX2 ! ! D105 D(31,9,33,10) 175.6362 estimate D2E/DX2 ! ! D106 D(32,9,33,1) -113.559 estimate D2E/DX2 ! ! D107 D(32,9,33,10) 8.0491 estimate D2E/DX2 ! ! D108 D(34,10,33,1) 113.5597 estimate D2E/DX2 ! ! D109 D(34,10,33,9) -8.0488 estimate D2E/DX2 ! ! D110 D(35,10,33,1) -54.0272 estimate D2E/DX2 ! ! D111 D(35,10,33,9) -175.6357 estimate D2E/DX2 ! ! D112 D(33,10,34,4) -29.3698 estimate D2E/DX2 ! ! D113 D(33,10,34,12) -134.2185 estimate D2E/DX2 ! ! D114 D(35,10,34,4) 138.2145 estimate D2E/DX2 ! ! D115 D(35,10,34,12) 33.3658 estimate D2E/DX2 ! ! D116 D(33,10,35,5) 83.7056 estimate D2E/DX2 ! ! D117 D(34,10,35,5) -84.6052 estimate D2E/DX2 ! ! D118 D(28,11,26,3) 57.4397 estimate D2E/DX2 ! ! D119 D(28,11,26,7) -42.8331 estimate D2E/DX2 ! ! D120 D(26,11,28,2) -57.4397 estimate D2E/DX2 ! ! D121 D(26,11,28,6) 42.833 estimate D2E/DX2 ! ! D122 D(37,12,34,4) -57.3964 estimate D2E/DX2 ! ! D123 D(37,12,34,10) 42.8942 estimate D2E/DX2 ! ! D124 D(34,12,37,2) 57.6644 estimate D2E/DX2 ! ! D125 D(34,12,37,5) -43.0704 estimate D2E/DX2 ! ! D126 D(32,13,30,3) -57.6649 estimate D2E/DX2 ! ! D127 D(32,13,30,8) 43.07 estimate D2E/DX2 ! ! D128 D(30,13,32,4) 57.3965 estimate D2E/DX2 ! ! D129 D(30,13,32,9) -42.8937 estimate D2E/DX2 ! ! D130 D(1,14,15,16) -90.0041 estimate D2E/DX2 ! ! D131 D(1,14,15,18) 89.9964 estimate D2E/DX2 ! ! D132 D(14,15,16,17) 90.0051 estimate D2E/DX2 ! ! D133 D(18,15,16,17) -89.9954 estimate D2E/DX2 ! ! D134 D(14,15,18,19) -90.0013 estimate D2E/DX2 ! ! D135 D(14,15,18,23) 89.9984 estimate D2E/DX2 ! ! D136 D(16,15,18,19) 89.9992 estimate D2E/DX2 ! ! D137 D(16,15,18,23) -90.0012 estimate D2E/DX2 ! ! D138 D(15,16,17,20) -89.9964 estimate D2E/DX2 ! ! D139 D(15,16,17,24) 90.0037 estimate D2E/DX2 ! ! D140 D(16,17,20,22) -149.9991 estimate D2E/DX2 ! ! D141 D(24,17,20,22) 30.0008 estimate D2E/DX2 ! ! D142 D(15,18,19,21) -150.0 estimate D2E/DX2 ! ! D143 D(23,18,19,21) 30.0004 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 222 maximum allowed number of steps= 222. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.692585 -0.746538 2.904133 2 48 0 -1.827295 0.315804 -2.718879 3 48 0 2.038707 1.895176 -1.522572 4 48 0 1.558510 -2.362968 -2.236585 5 48 0 -3.456118 -2.089872 -0.106347 6 48 0 -2.975009 2.076534 0.553920 7 48 0 -0.034556 3.277791 1.463834 8 48 0 3.266083 0.656339 1.973789 9 48 0 2.918488 -2.579110 1.407425 10 48 0 -0.881889 -4.131669 0.231468 11 48 0 -1.167643 4.161050 -2.039649 12 48 0 -2.062029 -3.587805 -3.310394 13 48 0 4.991710 -0.706133 -1.127699 14 16 0 -1.209685 -1.233385 5.217569 15 6 0 -2.668892 -0.335935 5.700994 16 6 0 -2.541018 1.078752 6.295899 17 6 0 -2.561464 2.308539 5.369189 18 6 0 -4.059224 -0.974189 5.524339 19 8 0 -4.782994 -0.785398 4.305565 20 8 0 -1.339324 2.815358 4.826597 21 1 0 -5.725535 -0.806267 4.486603 22 1 0 -1.417735 3.762541 4.691352 23 8 0 -4.558398 -1.661871 6.452495 24 8 0 -3.653657 2.867457 5.089412 25 34 0 -2.397965 4.091299 2.028352 26 34 0 0.980043 4.090317 -0.772545 27 34 0 0.958127 1.375423 2.922758 28 34 0 -2.997137 2.465526 -2.003265 29 34 0 0.814878 0.071459 -3.047371 30 34 0 4.232325 1.511286 -0.273872 31 34 0 4.448896 -1.344614 3.053830 32 34 0 3.750338 -2.866267 -1.024628 33 34 0 0.479753 -3.042163 2.146341 34 34 0 0.010193 -4.394226 -2.181947 35 34 0 -3.381423 -4.543510 0.630837 36 34 0 -3.038782 -0.257417 1.685926 37 34 0 -3.471935 -1.636134 -2.657889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.833901 0.000000 3 Cd 5.833895 4.344138 0.000000 4 Cd 5.840143 4.344203 4.344213 0.000000 5 Cd 4.301703 3.907130 6.933931 5.455181 0.000000 6 Cd 4.324661 3.889555 5.429738 6.931731 4.245746 7 Cd 4.324660 5.429767 3.889559 6.931747 6.556246 8 Cd 4.301704 6.933946 3.907136 5.455206 7.553584 9 Cd 4.317211 6.923104 5.420160 3.895519 6.570119 10 Cd 4.317185 5.420180 6.923105 3.895528 3.302985 11 Cd 6.982197 3.960103 3.960080 7.073436 6.931724 12 Cd 6.969112 3.955142 7.076398 3.970087 3.801737 13 Cd 6.969112 7.076371 3.955118 3.970087 8.621119 14 S 2.420000 8.109787 8.109836 8.031393 5.841585 15 C 3.449176 8.486891 8.906136 9.218729 6.117290 16 C 4.272290 9.075116 9.097743 10.072481 7.201829 17 C 4.347724 8.362227 8.296313 9.830817 7.080107 18 C 4.272184 8.636911 9.750742 9.680888 5.771751 19 O 4.323998 7.700105 9.364201 9.246790 4.788237 20 O 4.098931 7.963674 7.250502 9.225023 7.271591 21 H 5.276207 8.268875 10.182899 10.034037 5.281391 22 H 4.904262 8.182864 7.351660 9.714742 7.837325 23 O 5.326652 9.771603 10.944226 10.649330 6.664579 24 O 5.157940 8.415221 8.778762 10.401647 7.184013 25 Se 5.203843 6.092310 6.092297 8.689129 6.624463 26 Se 6.301651 5.090807 2.549893 6.642509 7.636628 27 Se 2.688478 6.380395 4.604211 6.399597 6.377249 28 Se 6.301656 2.549891 5.090785 6.642493 4.955867 29 Se 6.193703 2.673703 2.673707 2.671478 5.618040 30 Se 6.281101 6.642758 2.553152 5.100134 8.491676 31 Se 5.178314 8.687446 6.103172 6.113908 8.545840 32 Se 6.298252 6.641238 5.084187 2.554655 7.306096 33 Se 2.686730 6.345769 6.345753 4.564545 4.633847 34 Se 6.298233 5.084195 6.641251 2.554659 4.651180 35 Se 5.178294 6.103183 8.687442 6.113903 2.563076 36 Se 2.688476 4.604193 6.380361 6.399573 2.596980 37 Se 6.281103 2.553160 6.642761 5.100115 2.591620 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.304122 0.000000 8 Cd 6.556235 4.245737 0.000000 9 Cd 7.558889 6.559492 3.302987 0.000000 10 Cd 6.559490 7.558888 6.570112 4.270384 0.000000 11 Cd 3.786605 3.786612 6.931711 8.602822 8.602837 12 Cd 6.917456 8.604667 8.621144 6.934034 3.772705 13 Cd 8.604632 6.917445 3.801756 3.772684 6.934031 14 S 5.985111 5.985162 5.841717 5.776676 5.776565 15 C 5.692634 6.160541 7.078177 7.394957 6.893235 16 C 5.844163 5.870858 7.251310 8.190443 8.165692 17 C 4.838559 4.751474 6.943976 8.343534 8.407938 18 C 5.931905 7.124955 8.302117 8.259129 6.933946 19 O 5.053148 6.865318 8.503142 8.421962 6.558537 20 O 4.634339 3.636542 5.831779 7.675936 8.341801 21 H 5.598387 7.629148 9.450008 9.345772 7.254335 22 H 4.731391 3.544720 6.242739 8.354852 9.082744 23 O 7.160725 8.351775 9.308889 9.066306 7.636610 24 O 4.653687 5.139171 7.904362 9.295978 8.959356 25 Se 2.562461 2.562456 6.624452 8.552461 8.552455 26 Se 4.632199 2.586697 4.955858 7.279499 8.489751 27 Se 4.644621 2.594780 2.596976 4.666646 6.399746 28 Se 2.586697 4.632217 7.636625 8.489746 7.279511 29 Se 5.599363 5.599381 5.618055 5.594274 5.594290 30 Se 7.276703 4.934211 2.591629 4.613488 7.632397 31 Se 8.547992 6.632952 2.563074 2.564523 6.644597 32 Se 8.494315 7.633302 4.651210 2.586371 4.963521 33 Se 6.377479 6.377472 4.633825 2.589951 2.589948 34 Se 7.633292 8.494325 7.306105 4.963509 2.586372 35 Se 6.632954 8.547991 8.545835 6.644610 2.564523 36 Se 2.594770 4.644609 6.377236 6.399757 4.666633 37 Se 4.934224 7.276733 8.491688 7.632398 4.613504 11 12 13 14 15 11 Cd 0.000000 12 Cd 7.903130 0.000000 13 Cd 7.903085 7.926123 0.000000 14 S 9.042617 8.887966 8.888066 0.000000 15 C 9.077124 9.599378 10.269027 1.780001 0.000000 16 C 8.992669 10.690512 10.725559 2.877712 1.540001 17 C 7.763080 10.504830 10.409046 3.794144 2.667373 18 C 9.588839 9.427209 11.235696 2.877701 1.540000 19 O 8.820422 8.559203 11.183536 3.714968 2.572677 20 O 6.998979 10.379471 9.377448 4.069642 3.530292 21 H 9.382995 9.052701 12.099164 4.594524 3.322503 22 H 6.747424 10.884422 9.742248 5.027870 4.402530 23 O 10.840671 10.259390 12.230182 3.594792 2.427570 24 O 7.660102 10.712628 11.232336 4.775597 3.406686 25 Se 4.250552 9.358617 9.358596 6.319445 5.758655 26 Se 2.494617 8.639932 6.263029 8.307718 8.649459 27 Se 6.074875 8.520983 6.083491 4.095296 4.878792 28 Se 2.494629 6.263053 8.639891 8.307670 8.204361 29 Se 4.655174 4.662186 4.662158 8.608757 9.425312 30 Se 6.268881 8.651016 2.494520 8.203939 9.313326 31 Se 9.370239 9.376961 4.264679 6.059181 7.660798 32 Se 8.637128 6.287205 2.493553 8.138375 9.635511 33 Se 8.492509 6.044364 6.044348 3.944403 5.465637 34 Se 8.637146 2.493554 6.287207 8.138295 9.262181 35 Se 9.370255 4.264677 9.376954 6.059001 6.627058 36 Se 6.074860 6.083481 8.520952 4.095194 4.032835 37 Se 6.268918 2.494517 8.650993 8.203830 8.497430 16 17 18 19 20 16 C 0.000000 17 C 1.539996 0.000000 18 C 2.667362 3.611601 0.000000 19 O 3.530289 3.954610 1.429999 0.000000 20 O 2.572687 1.429999 4.716499 5.009569 0.000000 21 H 4.119223 4.526845 1.970200 0.959997 5.698299 22 H 3.322508 1.970203 5.487071 5.670763 0.959998 23 O 3.406664 4.574435 1.258394 2.329798 5.749049 24 O 2.427559 1.258392 3.887401 3.902969 2.329790 25 Se 5.225693 3.790271 6.375020 5.886955 3.252526 26 Se 8.451645 7.310123 9.523349 9.097933 6.193172 27 Se 4.869303 4.386713 6.120679 6.288225 3.313050 28 Se 8.426584 7.386984 8.344129 7.318410 7.036885 29 Se 9.978646 9.340379 9.915868 9.280950 8.612139 30 Se 9.446013 8.867656 10.418571 10.369280 7.665420 31 Se 8.077290 8.237206 8.867284 9.333132 7.345173 32 Se 10.427581 10.368141 10.366203 10.274177 9.613654 33 Se 6.582236 6.947356 6.024092 6.119782 6.693531 34 Se 10.408460 10.419219 9.361819 8.836633 10.144900 35 Se 8.025525 8.371075 6.094738 5.439801 8.713640 36 Se 4.825450 4.514243 4.035899 3.191167 4.711042 37 Se 9.402528 8.990183 8.229941 7.136688 8.965565 21 22 23 24 25 21 H 0.000000 22 H 6.282760 0.000000 23 O 2.441106 6.510732 0.000000 24 O 4.260552 2.441101 4.815741 0.000000 25 Se 6.411075 2.856659 7.572284 3.527696 0.000000 26 Se 9.828528 5.975864 10.768621 7.571598 4.388162 27 Se 7.202550 3.804075 7.219159 5.309341 4.409002 28 Se 7.763194 6.999618 9.537968 7.134327 4.388175 29 Se 10.015396 8.859824 11.050972 9.694979 7.228031 30 Se 11.277950 7.851419 11.514763 9.632898 7.477797 31 Se 10.288912 7.948703 9.632390 9.356094 8.802287 32 Se 11.153898 10.164768 11.242466 11.183747 9.773947 33 Se 6.998689 7.508764 6.769870 7.789117 7.692949 34 Se 9.499557 10.761695 10.143539 10.910018 9.773944 35 Se 5.859077 9.451685 6.601578 8.653059 8.802283 36 Se 3.919652 5.274509 5.196336 4.661182 4.408995 37 Se 7.537318 9.347555 9.174975 8.963036 7.477818 26 27 28 29 30 26 Se 0.000000 27 Se 4.585455 0.000000 28 Se 4.469069 6.410783 0.000000 29 Se 4.620967 6.112551 4.620949 0.000000 30 Se 4.180600 4.577912 7.494431 4.630804 0.000000 31 Se 7.497503 4.427330 9.774190 7.241271 4.390520 32 Se 7.492138 6.431969 8.655297 4.619377 4.467540 33 Se 7.722853 4.510735 7.722864 6.064783 6.377549 34 Se 8.655316 7.761793 7.492140 4.619396 7.506145 35 Se 9.774193 7.688847 7.497517 7.241277 9.769760 36 Se 6.410758 4.491236 4.585442 6.112524 7.735510 37 Se 7.494457 7.735538 4.180620 4.630803 8.657102 31 32 33 34 35 31 Se 0.000000 32 Se 4.408767 0.000000 33 Se 4.411271 4.558806 0.000000 34 Se 7.511030 4.202705 4.558798 0.000000 35 Se 8.798735 7.511040 4.411289 4.408752 0.000000 36 Se 7.688854 7.761787 4.510751 6.431942 4.427326 37 Se 9.769764 7.506131 6.377569 4.467528 4.390529 36 37 36 Se 0.000000 37 Se 4.577904 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.973491 0.130829 2.659287 2 48 0 0.799997 1.313387 -3.050867 3 48 0 -0.851438 -2.604517 -2.159618 4 48 0 -3.184661 0.970447 -1.354698 5 48 0 1.395387 3.556701 0.092177 6 48 0 3.658550 0.059805 -0.730124 7 48 0 2.402482 -2.920125 -0.052235 8 48 0 -1.476128 -3.255748 1.641878 9 48 0 -3.269047 -0.545402 2.232801 10 48 0 -1.645629 3.305984 1.356720 11 48 0 2.746075 -2.068852 -3.725886 12 48 0 -1.475916 4.443856 -2.236294 13 48 0 -4.489054 -2.704587 -0.610200 14 16 0 1.760341 0.318121 4.940117 15 6 0 3.530688 0.503222 4.943774 16 6 0 4.434935 -0.741769 5.006508 17 6 0 4.896252 -1.424753 3.705621 18 6 0 4.158082 1.908366 4.884214 19 8 0 4.457825 2.504533 3.619447 20 8 0 4.107993 -2.468549 3.127663 21 1 0 5.212053 3.091057 3.712857 22 1 0 4.680732 -3.079803 2.658691 23 8 0 4.406969 2.531940 5.948529 24 8 0 5.966886 -1.064311 3.151209 25 34 0 4.831838 -2.105558 -0.022449 26 34 0 1.452020 -3.684255 -2.333403 27 34 0 0.969108 -2.491789 2.067871 28 34 0 3.150945 0.346322 -3.250292 29 34 0 -1.438541 -0.148625 -3.038604 30 34 0 -2.368541 -4.017063 -0.669083 31 34 0 -3.222294 -2.796223 3.460969 32 34 0 -4.780942 -0.345776 0.143869 33 34 0 -1.476947 1.211963 2.871465 34 34 0 -3.183258 3.444574 -0.718325 35 34 0 0.122595 5.139202 1.655843 36 34 0 2.676465 1.558775 1.146424 37 34 0 0.922477 3.790635 -2.445169 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0157703 0.0153043 0.0134098 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4213.5091251191 Hartrees. Warning! Se atom 25 may be hypervalent but has no d functions. Warning! Se atom 26 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 29 may be hypervalent but has no d functions. Warning! Se atom 30 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 33 may be hypervalent but has no d functions. Warning! Se atom 34 may be hypervalent but has no d functions. Warning! Se atom 35 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 37 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14780 LenP2D= 39463. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) The electronic state of the initial guess is 1-A. 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 5 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1210.09222428 A.U. after 27 cycles Convg = 0.5368D-08 -V/T = 2.1788 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21108 -19.20256 -19.19525 -19.19241 -10.39569 Alpha occ. eigenvalues -- -10.39484 -10.34925 -10.33793 -1.13217 -1.12838 Alpha occ. eigenvalues -- -1.05332 -1.05010 -0.86497 -0.76330 -0.74091 Alpha occ. eigenvalues -- -0.73943 -0.73819 -0.73755 -0.73669 -0.73603 Alpha occ. eigenvalues -- -0.71522 -0.71360 -0.70916 -0.70875 -0.70779 Alpha occ. eigenvalues -- -0.70635 -0.70601 -0.70563 -0.70531 -0.70495 Alpha occ. eigenvalues -- -0.70423 -0.70286 -0.70233 -0.70106 -0.69831 Alpha occ. eigenvalues -- -0.69705 -0.69621 -0.68831 -0.68771 -0.68582 Alpha occ. eigenvalues -- -0.68548 -0.68527 -0.68473 -0.68444 -0.68383 Alpha occ. eigenvalues -- -0.68270 -0.68231 -0.68126 -0.67807 -0.67340 Alpha occ. eigenvalues -- -0.67272 -0.67223 -0.67142 -0.67027 -0.66787 Alpha occ. eigenvalues -- -0.66724 -0.66597 -0.65984 -0.65670 -0.65561 Alpha occ. eigenvalues -- -0.65528 -0.65480 -0.65426 -0.65353 -0.65323 Alpha occ. eigenvalues -- -0.65232 -0.65170 -0.65155 -0.65110 -0.65080 Alpha occ. eigenvalues -- -0.65000 -0.64980 -0.64971 -0.64959 -0.64886 Alpha occ. eigenvalues -- -0.64818 -0.64699 -0.64560 -0.64525 -0.64480 Alpha occ. eigenvalues -- -0.64387 -0.64286 -0.63765 -0.63552 -0.63473 Alpha occ. eigenvalues -- -0.63100 -0.62940 -0.62630 -0.61412 -0.60249 Alpha occ. eigenvalues -- -0.60165 -0.59633 -0.58971 -0.58182 -0.58063 Alpha occ. eigenvalues -- -0.54873 -0.50041 -0.49448 -0.47967 -0.46797 Alpha occ. eigenvalues -- -0.44465 -0.41088 -0.40545 -0.38171 -0.37737 Alpha occ. eigenvalues -- -0.37484 -0.37478 -0.36195 -0.36041 -0.35307 Alpha occ. eigenvalues -- -0.34871 -0.34832 -0.34414 -0.34255 -0.33813 Alpha occ. eigenvalues -- -0.33632 -0.33598 -0.33348 -0.32780 -0.32076 Alpha occ. eigenvalues -- -0.31441 -0.31429 -0.31306 -0.29792 -0.29673 Alpha occ. eigenvalues -- -0.29358 -0.28589 -0.28300 -0.28184 -0.28114 Alpha occ. eigenvalues -- -0.27685 -0.27456 -0.27446 -0.27309 -0.26810 Alpha occ. eigenvalues -- -0.26372 -0.25722 -0.25396 -0.24695 -0.24286 Alpha occ. eigenvalues -- -0.23921 -0.23098 -0.22871 -0.22699 -0.22443 Alpha occ. eigenvalues -- -0.22319 -0.20636 -0.19837 -0.19473 Alpha virt. eigenvalues -- -0.18028 -0.15037 -0.14340 -0.13313 -0.13134 Alpha virt. eigenvalues -- -0.09443 -0.07492 -0.06731 -0.06684 -0.06321 Alpha virt. eigenvalues -- -0.05620 -0.05492 -0.05371 -0.05238 -0.04587 Alpha virt. eigenvalues -- -0.04422 -0.04345 -0.02635 -0.02528 -0.02441 Alpha virt. eigenvalues -- -0.02278 -0.02056 -0.02009 -0.01727 -0.01587 Alpha virt. eigenvalues -- -0.00081 0.00313 0.00487 0.01815 0.02446 Alpha virt. eigenvalues -- 0.02769 0.03013 0.03415 0.03504 0.03631 Alpha virt. eigenvalues -- 0.03658 0.03941 0.04757 0.05179 0.05415 Alpha virt. eigenvalues -- 0.06083 0.06775 0.06829 0.07621 0.08104 Alpha virt. eigenvalues -- 0.08284 0.08587 0.08669 0.08986 0.09061 Alpha virt. eigenvalues -- 0.09650 0.10174 0.10445 0.10625 0.11183 Alpha virt. eigenvalues -- 0.12423 0.12692 0.12737 0.13015 0.13487 Alpha virt. eigenvalues -- 0.13817 0.14057 0.14273 0.14513 0.14893 Alpha virt. eigenvalues -- 0.15307 0.15405 0.15509 0.15664 0.16089 Alpha virt. eigenvalues -- 0.16312 0.16959 0.17308 0.17573 0.18191 Alpha virt. eigenvalues -- 0.18338 0.19505 0.19750 0.19791 0.20125 Alpha virt. eigenvalues -- 0.20455 0.20527 0.20711 0.21299 0.21526 Alpha virt. eigenvalues -- 0.21816 0.22229 0.22474 0.22601 0.22761 Alpha virt. eigenvalues -- 0.23402 0.23507 0.23607 0.24219 0.24572 Alpha virt. eigenvalues -- 0.24816 0.25407 0.26451 0.26565 0.27551 Alpha virt. eigenvalues -- 0.28611 0.29712 0.30136 0.31020 0.31809 Alpha virt. eigenvalues -- 0.32979 0.33114 0.34930 0.35919 0.37517 Alpha virt. eigenvalues -- 0.38251 0.40661 0.41421 0.42575 0.43077 Alpha virt. eigenvalues -- 0.43216 0.43789 0.44773 0.45049 0.45797 Alpha virt. eigenvalues -- 0.46243 0.46578 0.46736 0.47028 0.47812 Alpha virt. eigenvalues -- 0.48230 0.48465 0.48667 0.48955 0.49244 Alpha virt. eigenvalues -- 0.49401 0.49571 0.50211 0.50366 0.50739 Alpha virt. eigenvalues -- 0.50816 0.51206 0.52122 0.52189 0.52269 Alpha virt. eigenvalues -- 0.52799 0.53321 0.53525 0.54126 0.54585 Alpha virt. eigenvalues -- 0.54824 0.55234 0.55623 0.55737 0.56222 Alpha virt. eigenvalues -- 0.56463 0.56719 0.57100 0.57429 0.57742 Alpha virt. eigenvalues -- 0.58517 0.58814 0.59115 0.59568 0.59853 Alpha virt. eigenvalues -- 0.60124 0.60195 0.60488 0.60822 0.61216 Alpha virt. eigenvalues -- 0.61680 0.62145 0.62187 0.62697 0.62899 Alpha virt. eigenvalues -- 0.63102 0.63319 0.63623 0.63932 0.64360 Alpha virt. eigenvalues -- 0.64523 0.64957 0.65089 0.65338 0.65464 Alpha virt. eigenvalues -- 0.65582 0.65957 0.66098 0.66171 0.66660 Alpha virt. eigenvalues -- 0.67176 0.67745 0.68025 0.68624 0.69241 Alpha virt. eigenvalues -- 0.69515 0.69579 0.70325 0.70890 0.71123 Alpha virt. eigenvalues -- 0.71322 0.71569 0.71908 0.72182 0.72341 Alpha virt. eigenvalues -- 0.72622 0.72960 0.73491 0.73793 0.73924 Alpha virt. eigenvalues -- 0.74158 0.74766 0.75438 0.75587 0.76004 Alpha virt. eigenvalues -- 0.76682 0.77430 0.78054 0.78378 0.78682 Alpha virt. eigenvalues -- 0.79206 0.79263 0.80071 0.80514 0.80669 Alpha virt. eigenvalues -- 0.80813 0.81173 0.81556 0.82113 0.82184 Alpha virt. eigenvalues -- 0.82843 0.83272 0.84891 0.85927 0.86379 Alpha virt. eigenvalues -- 0.87212 0.87532 0.87986 0.88725 0.89760 Alpha virt. eigenvalues -- 0.92168 0.99287 1.01075 1.08417 1.09901 Alpha virt. eigenvalues -- 1.19154 1.22626 1.71666 1.75855 1.77897 Alpha virt. eigenvalues -- 1.89090 4.98963 5.77958 5.79321 5.85603 Alpha virt. eigenvalues -- 6.03799 6.30660 6.31222 6.42621 6.44715 Alpha virt. eigenvalues -- 6.76137 6.77895 6.78768 6.94518 12.12265 Alpha virt. eigenvalues -- 24.43767 24.55239 24.63162 24.69612 24.78817 Alpha virt. eigenvalues -- 24.85542 24.91421 25.16858 25.18251 25.18658 Alpha virt. eigenvalues -- 25.26633 25.27262 25.37648 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cd 10.825041 0.002639 0.002540 0.003048 -0.025118 -0.022827 2 Cd 0.002639 10.964000 -0.025255 -0.026004 -0.029053 -0.030337 3 Cd 0.002540 -0.025255 10.965625 -0.026069 0.000690 -0.001326 4 Cd 0.003048 -0.026004 -0.026069 10.962762 -0.001123 0.000551 5 Cd -0.025118 -0.029053 0.000690 -0.001123 11.084439 -0.028895 6 Cd -0.022827 -0.030337 -0.001326 0.000551 -0.028895 11.052559 7 Cd -0.026939 -0.000714 -0.031666 0.000612 -0.000830 -0.064112 8 Cd -0.025398 0.000753 -0.028333 -0.000973 -0.000268 -0.000810 9 Cd -0.027460 0.000675 -0.001119 -0.030215 -0.000945 -0.000291 10 Cd -0.025720 -0.001359 0.000720 -0.030152 -0.060835 -0.001324 11 Cd -0.000023 -0.054315 -0.053489 -0.000174 -0.000617 -0.043300 12 Cd -0.000022 -0.054711 -0.000189 -0.053152 -0.041087 -0.000597 13 Cd 0.000034 -0.000204 -0.055268 -0.053632 -0.000013 -0.000005 14 S 0.163709 -0.000020 -0.000025 -0.000009 -0.000527 0.000594 15 C -0.038476 -0.000010 -0.000004 0.000000 0.000112 -0.000321 16 C -0.003492 -0.000001 0.000000 0.000000 -0.000053 -0.000463 17 C -0.010503 -0.000004 -0.000012 0.000000 0.000036 0.000130 18 C -0.007305 0.000004 0.000000 0.000000 0.000748 0.000312 19 O 0.004449 0.000033 0.000000 0.000000 0.005219 0.003096 20 O 0.008282 -0.000007 0.000054 0.000000 0.000085 0.000132 21 H -0.000166 -0.000001 0.000000 0.000000 0.000175 -0.000174 22 H -0.000418 0.000001 0.000015 0.000000 0.000002 -0.000666 23 O -0.000138 0.000000 0.000000 0.000000 -0.000051 0.000055 24 O -0.000248 0.000007 0.000000 0.000000 -0.000040 0.005408 25 Se -0.003733 -0.001047 -0.001011 0.000019 -0.001618 0.336185 26 Se -0.001008 -0.007742 0.263187 -0.000749 -0.000034 -0.011506 27 Se 0.223378 0.000100 -0.002426 0.000143 -0.000558 -0.009395 28 Se -0.001085 0.262684 -0.007913 -0.000780 -0.003933 0.175057 29 Se 0.001106 0.249219 0.248686 0.246468 -0.001564 -0.001600 30 Se -0.001723 -0.000785 0.269657 -0.007576 -0.000019 -0.000109 31 Se -0.004092 0.000022 -0.001096 -0.001042 -0.000022 -0.000009 32 Se -0.001716 -0.000799 -0.007727 0.267867 -0.000111 -0.000017 33 Se 0.225209 0.000206 0.000192 -0.001709 -0.009846 -0.000400 34 Se -0.001212 -0.007790 -0.000820 0.266584 -0.012852 -0.000029 35 Se -0.001734 -0.001192 0.000021 -0.001066 0.350102 -0.001699 36 Se 0.221112 -0.001427 0.000195 0.000206 0.264088 0.274233 37 Se -0.001217 0.268047 -0.000802 -0.007722 0.161680 -0.004088 7 8 9 10 11 12 1 Cd -0.026939 -0.025398 -0.027460 -0.025720 -0.000023 -0.000022 2 Cd -0.000714 0.000753 0.000675 -0.001359 -0.054315 -0.054711 3 Cd -0.031666 -0.028333 -0.001119 0.000720 -0.053489 -0.000189 4 Cd 0.000612 -0.000973 -0.030215 -0.030152 -0.000174 -0.053152 5 Cd -0.000830 -0.000268 -0.000945 -0.060835 -0.000617 -0.041087 6 Cd -0.064112 -0.000810 -0.000291 -0.001324 -0.043300 -0.000597 7 Cd 11.099768 -0.031448 -0.001338 -0.000347 -0.042782 -0.000008 8 Cd -0.031448 11.099863 -0.060238 -0.000741 -0.000533 -0.000010 9 Cd -0.001338 -0.060238 11.091205 -0.027457 -0.000002 -0.000716 10 Cd -0.000347 -0.000741 -0.027457 11.084531 0.000000 -0.041998 11 Cd -0.042782 -0.000533 -0.000002 0.000000 11.135185 -0.000539 12 Cd -0.000008 -0.000010 -0.000716 -0.041998 -0.000539 11.125107 13 Cd -0.000678 -0.039261 -0.040823 -0.000720 -0.000545 -0.000517 14 S -0.000150 -0.000071 0.000355 0.000855 -0.000002 -0.000002 15 C -0.000308 0.000178 -0.000049 0.000006 -0.000004 0.000001 16 C -0.001201 0.000245 0.000020 0.000008 0.000000 0.000000 17 C -0.003471 0.000109 -0.000019 -0.000006 -0.000014 0.000000 18 C -0.000150 0.000018 -0.000010 0.000025 0.000000 0.000000 19 O -0.000081 0.000004 0.000006 -0.000165 0.000002 0.000004 20 O 0.010183 -0.000048 0.000002 0.000009 0.000040 0.000000 21 H -0.000002 0.000000 0.000000 0.000005 0.000000 0.000000 22 H 0.003891 0.000026 0.000001 0.000000 -0.000011 0.000000 23 O 0.000001 0.000000 0.000000 0.000004 0.000000 0.000000 24 O 0.000084 0.000009 -0.000001 -0.000001 0.000015 0.000000 25 Se 0.328963 -0.001636 -0.000017 -0.000020 0.012193 -0.000001 26 Se 0.169782 -0.004140 -0.000099 -0.000014 0.312887 -0.000004 27 Se 0.272418 0.270163 -0.008685 -0.000299 -0.000899 0.000015 28 Se -0.012217 -0.000041 -0.000015 -0.000108 0.311898 0.000739 29 Se -0.001660 -0.001626 -0.001562 -0.001609 -0.005078 -0.005072 30 Se -0.003751 0.158528 -0.013292 -0.000036 0.000742 -0.000004 31 Se -0.001648 0.348592 0.350578 -0.001673 -0.000001 -0.000001 32 Se -0.000021 -0.012648 0.166275 -0.003658 -0.000003 0.000736 33 Se -0.000325 -0.009696 0.265440 0.265149 0.000016 -0.000945 34 Se -0.000019 -0.000107 -0.003878 0.167315 -0.000003 0.311653 35 Se -0.000009 -0.000012 -0.001590 0.348777 -0.000001 0.012563 36 Se -0.008648 -0.000445 -0.000373 -0.008651 -0.000912 -0.000811 37 Se -0.000114 -0.000017 -0.000038 -0.013340 0.000737 0.312139 13 14 15 16 17 18 1 Cd 0.000034 0.163709 -0.038476 -0.003492 -0.010503 -0.007305 2 Cd -0.000204 -0.000020 -0.000010 -0.000001 -0.000004 0.000004 3 Cd -0.055268 -0.000025 -0.000004 0.000000 -0.000012 0.000000 4 Cd -0.053632 -0.000009 0.000000 0.000000 0.000000 0.000000 5 Cd -0.000013 -0.000527 0.000112 -0.000053 0.000036 0.000748 6 Cd -0.000005 0.000594 -0.000321 -0.000463 0.000130 0.000312 7 Cd -0.000678 -0.000150 -0.000308 -0.001201 -0.003471 -0.000150 8 Cd -0.039261 -0.000071 0.000178 0.000245 0.000109 0.000018 9 Cd -0.040823 0.000355 -0.000049 0.000020 -0.000019 -0.000010 10 Cd -0.000720 0.000855 0.000006 0.000008 -0.000006 0.000025 11 Cd -0.000545 -0.000002 -0.000004 0.000000 -0.000014 0.000000 12 Cd -0.000517 -0.000002 0.000001 0.000000 0.000000 0.000000 13 Cd 11.124032 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 5.658941 0.298918 -0.070938 -0.004616 -0.093987 15 C 0.000000 0.298918 5.862958 0.287510 -0.048860 0.003040 16 C 0.000000 -0.070938 0.287510 5.620284 0.226884 -0.082107 17 C 0.000000 -0.004616 -0.048860 0.226884 4.826515 -0.008604 18 C 0.000000 -0.093987 0.003040 -0.082107 -0.008604 5.068492 19 O 0.000000 0.001849 -0.065664 0.000583 0.001016 0.276574 20 O -0.000001 0.000656 0.000565 -0.063937 0.251832 -0.000091 21 H 0.000000 -0.000244 0.002962 -0.000290 -0.000078 -0.031746 22 H 0.000000 0.000007 0.000139 0.002645 -0.029534 -0.000007 23 O 0.000000 0.000928 -0.054717 0.001499 -0.000040 0.591303 24 O 0.000000 0.000414 -0.001446 -0.046061 0.556516 0.000933 25 Se -0.000001 0.000082 0.000064 -0.000075 -0.003448 -0.000034 26 Se 0.000751 0.000000 0.000000 0.000000 -0.000003 0.000000 27 Se -0.000917 -0.011756 -0.001222 0.001034 0.000674 -0.000075 28 Se -0.000005 0.000000 0.000000 0.000000 -0.000004 0.000000 29 Se -0.005078 0.000000 0.000000 0.000000 0.000000 0.000000 30 Se 0.312350 0.000000 0.000000 0.000000 0.000000 0.000000 31 Se 0.012686 0.000025 0.000002 0.000001 0.000000 0.000000 32 Se 0.311118 0.000000 0.000000 0.000000 0.000000 0.000000 33 Se -0.000954 -0.006577 0.000500 0.000016 0.000002 -0.000023 34 Se 0.000742 0.000000 0.000000 0.000000 0.000000 0.000000 35 Se -0.000001 0.000061 -0.000011 0.000000 0.000000 0.000037 36 Se 0.000013 -0.013224 -0.001838 -0.000690 0.001729 -0.002452 37 Se -0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 Cd 0.004449 0.008282 -0.000166 -0.000418 -0.000138 -0.000248 2 Cd 0.000033 -0.000007 -0.000001 0.000001 0.000000 0.000007 3 Cd 0.000000 0.000054 0.000000 0.000015 0.000000 0.000000 4 Cd 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 Cd 0.005219 0.000085 0.000175 0.000002 -0.000051 -0.000040 6 Cd 0.003096 0.000132 -0.000174 -0.000666 0.000055 0.005408 7 Cd -0.000081 0.010183 -0.000002 0.003891 0.000001 0.000084 8 Cd 0.000004 -0.000048 0.000000 0.000026 0.000000 0.000009 9 Cd 0.000006 0.000002 0.000000 0.000001 0.000000 -0.000001 10 Cd -0.000165 0.000009 0.000005 0.000000 0.000004 -0.000001 11 Cd 0.000002 0.000040 0.000000 -0.000011 0.000000 0.000015 12 Cd 0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 13 Cd 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 14 S 0.001849 0.000656 -0.000244 0.000007 0.000928 0.000414 15 C -0.065664 0.000565 0.002962 0.000139 -0.054717 -0.001446 16 C 0.000583 -0.063937 -0.000290 0.002645 0.001499 -0.046061 17 C 0.001016 0.251832 -0.000078 -0.029534 -0.000040 0.556516 18 C 0.276574 -0.000091 -0.031746 -0.000007 0.591303 0.000933 19 O 8.016235 0.000002 0.259581 0.000000 -0.078605 -0.000018 20 O 0.000002 8.063543 0.000000 0.250197 0.000000 -0.076713 21 H 0.259581 0.000000 0.366101 0.000000 -0.000859 -0.000039 22 H 0.000000 0.250197 0.000000 0.354578 0.000000 -0.000791 23 O -0.078605 0.000000 -0.000859 0.000000 7.748305 -0.000013 24 O -0.000018 -0.076713 -0.000039 -0.000791 -0.000013 7.772197 25 Se -0.000012 -0.018393 -0.000001 0.015013 0.000000 -0.000256 26 Se 0.000000 -0.000001 0.000000 -0.000001 0.000000 0.000000 27 Se 0.000000 -0.008896 0.000000 0.000471 0.000000 -0.000020 28 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 Se -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 34 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 Se -0.000043 0.000000 0.000002 0.000000 -0.000001 0.000000 36 Se -0.020547 -0.000144 0.001551 0.000025 -0.000046 -0.000204 37 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 Cd -0.003733 -0.001008 0.223378 -0.001085 0.001106 -0.001723 2 Cd -0.001047 -0.007742 0.000100 0.262684 0.249219 -0.000785 3 Cd -0.001011 0.263187 -0.002426 -0.007913 0.248686 0.269657 4 Cd 0.000019 -0.000749 0.000143 -0.000780 0.246468 -0.007576 5 Cd -0.001618 -0.000034 -0.000558 -0.003933 -0.001564 -0.000019 6 Cd 0.336185 -0.011506 -0.009395 0.175057 -0.001600 -0.000109 7 Cd 0.328963 0.169782 0.272418 -0.012217 -0.001660 -0.003751 8 Cd -0.001636 -0.004140 0.270163 -0.000041 -0.001626 0.158528 9 Cd -0.000017 -0.000099 -0.008685 -0.000015 -0.001562 -0.013292 10 Cd -0.000020 -0.000014 -0.000299 -0.000108 -0.001609 -0.000036 11 Cd 0.012193 0.312887 -0.000899 0.311898 -0.005078 0.000742 12 Cd -0.000001 -0.000004 0.000015 0.000739 -0.005072 -0.000004 13 Cd -0.000001 0.000751 -0.000917 -0.000005 -0.005078 0.312350 14 S 0.000082 0.000000 -0.011756 0.000000 0.000000 0.000000 15 C 0.000064 0.000000 -0.001222 0.000000 0.000000 0.000000 16 C -0.000075 0.000000 0.001034 0.000000 0.000000 0.000000 17 C -0.003448 -0.000003 0.000674 -0.000004 0.000000 0.000000 18 C -0.000034 0.000000 -0.000075 0.000000 0.000000 0.000000 19 O -0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 20 O -0.018393 -0.000001 -0.008896 0.000000 0.000000 0.000000 21 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.015013 -0.000001 0.000471 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O -0.000256 0.000000 -0.000020 0.000000 0.000000 0.000000 25 Se 5.850076 -0.017443 -0.013980 -0.017764 0.000003 0.000000 26 Se -0.017443 5.719061 -0.009273 -0.014093 -0.009599 -0.014168 27 Se -0.013980 -0.009273 5.796764 -0.000002 -0.000113 -0.009306 28 Se -0.017764 -0.014093 -0.000002 5.716764 -0.009585 0.000000 29 Se 0.000003 -0.009599 -0.000113 -0.009585 5.908588 -0.009439 30 Se 0.000000 -0.014168 -0.009306 0.000000 -0.009439 5.728355 31 Se 0.000000 0.000000 -0.012973 0.000000 0.000003 -0.018091 32 Se 0.000000 0.000000 0.000003 0.000000 -0.009633 -0.013966 33 Se 0.000001 0.000000 -0.010243 0.000000 -0.000124 0.000000 34 Se 0.000000 0.000000 0.000000 0.000000 -0.009642 0.000000 35 Se 0.000000 0.000000 0.000001 0.000000 0.000003 0.000000 36 Se -0.013310 -0.000006 -0.011208 -0.009525 -0.000118 0.000000 37 Se 0.000000 0.000000 0.000000 -0.014143 -0.009447 0.000000 31 32 33 34 35 36 1 Cd -0.004092 -0.001716 0.225209 -0.001212 -0.001734 0.221112 2 Cd 0.000022 -0.000799 0.000206 -0.007790 -0.001192 -0.001427 3 Cd -0.001096 -0.007727 0.000192 -0.000820 0.000021 0.000195 4 Cd -0.001042 0.267867 -0.001709 0.266584 -0.001066 0.000206 5 Cd -0.000022 -0.000111 -0.009846 -0.012852 0.350102 0.264088 6 Cd -0.000009 -0.000017 -0.000400 -0.000029 -0.001699 0.274233 7 Cd -0.001648 -0.000021 -0.000325 -0.000019 -0.000009 -0.008648 8 Cd 0.348592 -0.012648 -0.009696 -0.000107 -0.000012 -0.000445 9 Cd 0.350578 0.166275 0.265440 -0.003878 -0.001590 -0.000373 10 Cd -0.001673 -0.003658 0.265149 0.167315 0.348777 -0.008651 11 Cd -0.000001 -0.000003 0.000016 -0.000003 -0.000001 -0.000912 12 Cd -0.000001 0.000736 -0.000945 0.311653 0.012563 -0.000811 13 Cd 0.012686 0.311118 -0.000954 0.000742 -0.000001 0.000013 14 S 0.000025 0.000000 -0.006577 0.000000 0.000061 -0.013224 15 C 0.000002 0.000000 0.000500 0.000000 -0.000011 -0.001838 16 C 0.000001 0.000000 0.000016 0.000000 0.000000 -0.000690 17 C 0.000000 0.000000 0.000002 0.000000 0.000000 0.001729 18 C 0.000000 0.000000 -0.000023 0.000000 0.000037 -0.002452 19 O 0.000000 0.000000 -0.000002 0.000000 -0.000043 -0.020547 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000144 21 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.001551 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000025 23 O 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000046 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000204 25 Se 0.000000 0.000000 0.000001 0.000000 0.000000 -0.013310 26 Se 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006 27 Se -0.012973 0.000003 -0.010243 0.000000 0.000001 -0.011208 28 Se 0.000000 0.000000 0.000000 0.000000 0.000000 -0.009525 29 Se 0.000003 -0.009633 -0.000124 -0.009642 0.000003 -0.000118 30 Se -0.018091 -0.013966 0.000000 0.000000 0.000000 0.000000 31 Se 5.767985 -0.017512 -0.014037 0.000000 0.000000 0.000000 32 Se -0.017512 5.720619 -0.009710 -0.013684 0.000000 0.000000 33 Se -0.014037 -0.009710 5.829513 -0.009728 -0.014211 -0.009974 34 Se 0.000000 -0.013684 -0.009728 5.720303 -0.017498 0.000000 35 Se 0.000000 0.000000 -0.014211 -0.017498 5.768464 -0.013229 36 Se 0.000000 0.000000 -0.009974 0.000000 -0.013229 5.837604 37 Se 0.000000 0.000000 -0.000002 -0.013941 -0.018239 -0.009483 37 1 Cd -0.001217 2 Cd 0.268047 3 Cd -0.000802 4 Cd -0.007722 5 Cd 0.161680 6 Cd -0.004088 7 Cd -0.000114 8 Cd -0.000017 9 Cd -0.000038 10 Cd -0.013340 11 Cd 0.000737 12 Cd 0.312139 13 Cd -0.000005 14 S 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 O 0.000000 20 O 0.000000 21 H 0.000000 22 H 0.000000 23 O 0.000000 24 O 0.000000 25 Se 0.000000 26 Se 0.000000 27 Se 0.000000 28 Se -0.014143 29 Se -0.009447 30 Se 0.000000 31 Se 0.000000 32 Se 0.000000 33 Se -0.000002 34 Se -0.013941 35 Se -0.018239 36 Se -0.009483 37 Se 5.728448 Mulliken atomic charges: 1 1 Cd 0.551229 2 Cd 0.494387 3 Cd 0.492968 4 Cd 0.493887 5 Cd 0.352636 6 Cd 0.375987 7 Cd 0.348937 8 Cd 0.340010 9 Cd 0.345675 10 Cd 0.352826 11 Cd 0.429532 12 Cd 0.437430 13 Cd 0.436900 14 S 0.074752 15 C -0.244026 16 C 0.128579 17 C 0.243774 18 C 0.285105 19 O -0.403517 20 O -0.417353 21 H 0.403222 22 H 0.404416 23 O -0.207623 24 O -0.209732 25 Se -0.448799 26 Se -0.375784 27 Se -0.452917 28 Se -0.375931 29 Se -0.571526 30 Se -0.377366 31 Se -0.407696 32 Se -0.375412 33 Se -0.487736 34 Se -0.375395 35 Se -0.409494 36 Se -0.473494 37 Se -0.378451 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cd 0.551229 2 Cd 0.494387 3 Cd 0.492968 4 Cd 0.493887 5 Cd 0.352636 6 Cd 0.375987 7 Cd 0.348937 8 Cd 0.340010 9 Cd 0.345675 10 Cd 0.352826 11 Cd 0.429532 12 Cd 0.437430 13 Cd 0.436900 14 S 0.074752 15 C -0.244026 16 C 0.128579 17 C 0.243774 18 C 0.285105 19 O -0.000295 20 O -0.012937 23 O -0.207623 24 O -0.209732 25 Se -0.448799 26 Se -0.375784 27 Se -0.452917 28 Se -0.375931 29 Se -0.571526 30 Se -0.377366 31 Se -0.407696 32 Se -0.375412 33 Se -0.487736 34 Se -0.375395 35 Se -0.409494 36 Se -0.473494 37 Se -0.378451 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 25573.8364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.5435 Y= -1.6404 Z= -18.0201 Tot= 18.6563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -480.2807 YY= -492.6203 ZZ= -495.6899 XY= -1.9808 XZ= 15.0791 YZ= -4.0437 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2496 YY= -3.0900 ZZ= -6.1596 XY= -1.9808 XZ= 15.0791 YZ= -4.0437 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -531.6155 YYY= -55.0779 ZZZ= -859.8054 XYY= -141.0278 XXY= -13.6383 XXZ= -263.1653 XZZ= -91.9314 YZZ= -45.3047 YYZ= -348.5721 XYZ= -7.2735 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24118.8891 YYYY= -20551.6941 ZZZZ= -19861.9270 XXXY= 1074.6654 XXXZ= -1074.7411 YYYX= -415.9689 YYYZ= -1052.3983 ZZZX= -2043.0297 ZZZY= -85.7931 XXYY= -6715.9224 XXZZ= -7172.5979 YYZZ= -6552.3586 XXYZ= 404.4912 YYXZ= -29.6608 ZZXY= -801.5833 N-N= 4.213509125119D+03 E-N=-1.138192301689D+04 KE= 1.026570879956D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14780 LenP2D= 39463. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.009843292 0.009170244 -0.041556262 2 48 0.018043386 -0.002447033 -0.005340281 3 48 -0.006013672 -0.012469780 -0.012811677 4 48 -0.003607765 0.015210041 -0.007980260 5 48 -0.007120088 -0.004030994 0.019555373 6 48 -0.007391343 -0.004144814 0.019076286 7 48 -0.002248993 -0.002610524 0.019379279 8 48 -0.003251502 -0.002036721 0.020966573 9 48 -0.001057358 -0.003734950 0.021158238 10 48 -0.007149500 -0.006202254 0.019336137 11 48 -0.003836042 0.009957171 -0.000658117 12 48 -0.006481784 -0.008283671 -0.003293955 13 48 0.010844367 -0.001147002 0.002062242 14 16 -0.022483919 0.000906998 0.057589749 15 6 -0.002333841 0.063395474 -0.004094370 16 6 0.002320386 -0.053658933 -0.058835151 17 6 0.006328598 0.013253330 -0.015260615 18 6 -0.030181443 -0.018660889 0.015768078 19 8 0.055694443 0.014308207 0.024834462 20 8 -0.019383007 -0.049763964 0.045630320 21 1 -0.025283720 -0.008335197 0.003959350 22 1 -0.005996372 0.023674467 -0.013547385 23 8 0.014088561 0.018479226 -0.017050675 24 8 0.011558384 -0.017916680 0.017970502 25 34 -0.009106018 0.021548935 -0.000684619 26 34 0.024527735 0.030417947 -0.009126716 27 34 0.005778894 0.004946216 0.003826998 28 34 -0.029575662 0.008519207 -0.025644670 29 34 0.001343675 0.001599324 -0.006940614 30 34 0.024014277 0.030403805 -0.009836861 31 34 0.016010256 -0.003013399 0.005303424 32 34 0.017078220 -0.030457996 -0.020210058 33 34 0.000777698 -0.005975971 0.006562317 34 34 0.019400370 -0.029517684 -0.019368136 35 34 -0.010272994 -0.013243711 -0.002667674 36 34 -0.005929733 0.003075453 -0.002121125 37 34 -0.028947783 0.008786122 -0.025950107 ------------------------------------------------------------------- Cartesian Forces: Max 0.063395474 RMS 0.020160564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.087252885 RMS 0.012983949 Search for a local minimum. Step number 1 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00237 0.00237 0.00237 0.00336 Eigenvalues --- 0.00590 0.00635 0.00766 0.00887 0.00891 Eigenvalues --- 0.01295 0.01295 0.01320 0.01336 0.01645 Eigenvalues --- 0.01645 0.02007 0.02008 0.02225 0.02674 Eigenvalues --- 0.02792 0.02823 0.03806 0.03919 0.04086 Eigenvalues --- 0.04723 0.05243 0.05451 0.05472 0.06359 Eigenvalues --- 0.06394 0.06542 0.07326 0.07330 0.07354 Eigenvalues --- 0.07667 0.07762 0.08182 0.08412 0.08682 Eigenvalues --- 0.08734 0.08894 0.08960 0.08985 0.09015 Eigenvalues --- 0.09018 0.09073 0.09174 0.09194 0.09315 Eigenvalues --- 0.09319 0.09406 0.09489 0.09597 0.09605 Eigenvalues --- 0.09967 0.10023 0.10050 0.10529 0.10591 Eigenvalues --- 0.10594 0.10836 0.10848 0.11223 0.11503 Eigenvalues --- 0.11535 0.11694 0.12140 0.12159 0.12165 Eigenvalues --- 0.12739 0.12747 0.13275 0.13359 0.14329 Eigenvalues --- 0.14335 0.15470 0.15508 0.16000 0.16000 Eigenvalues --- 0.16242 0.16878 0.16954 0.17199 0.17680 Eigenvalues --- 0.19601 0.19621 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.27758 0.28519 0.28519 0.28519 0.40989 Eigenvalues --- 0.40990 0.55474 0.55474 0.80211 0.80212 RFO step: Lambda=-1.45027812D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.15923485 RMS(Int)= 0.00306005 Iteration 2 RMS(Cart)= 0.00738496 RMS(Int)= 0.00008386 Iteration 3 RMS(Cart)= 0.00002271 RMS(Int)= 0.00008349 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57314 0.06069 0.00000 0.10698 0.10698 4.68012 R2 5.08049 0.02021 0.00000 0.03911 0.03911 5.11959 R3 5.07718 0.01525 0.00000 0.03024 0.03021 5.10739 R4 5.08048 0.01930 0.00000 0.03719 0.03718 5.11766 R5 4.81860 0.02170 0.00000 0.04103 0.04103 4.85962 R6 5.05257 0.01097 0.00000 0.02259 0.02257 5.07513 R7 4.82477 0.01964 0.00000 0.03789 0.03789 4.86266 R8 4.81860 0.02158 0.00000 0.04060 0.04060 4.85920 R9 5.05257 0.01095 0.00000 0.02249 0.02246 5.07503 R10 4.82476 0.01952 0.00000 0.03758 0.03757 4.86233 R11 5.04836 0.01240 0.00000 0.02431 0.02429 5.07266 R12 4.82760 0.02047 0.00000 0.03923 0.03924 4.86684 R13 4.82761 0.02056 0.00000 0.03941 0.03942 4.86702 R14 4.84351 0.01343 0.00000 0.02498 0.02500 4.86851 R15 4.90758 0.01317 0.00000 0.02662 0.02662 4.93420 R16 4.89745 0.02539 0.00000 0.05065 0.05064 4.94809 R17 4.84235 0.01441 0.00000 0.02792 0.02794 4.87029 R18 4.88815 0.02666 0.00000 0.05128 0.05129 4.93944 R19 4.90340 0.01456 0.00000 0.02918 0.02918 4.93259 R20 4.84234 0.01534 0.00000 0.02967 0.02969 4.87203 R21 4.88815 0.02692 0.00000 0.05166 0.05167 4.93982 R22 4.90342 0.01562 0.00000 0.03123 0.03123 4.93465 R23 4.90757 0.01337 0.00000 0.02712 0.02713 4.93470 R24 4.89747 0.02573 0.00000 0.05140 0.05139 4.94886 R25 4.84351 0.01358 0.00000 0.02528 0.02530 4.86881 R26 4.84625 0.01157 0.00000 0.02305 0.02305 4.86930 R27 4.88753 0.02670 0.00000 0.05162 0.05163 4.93916 R28 4.89430 0.01453 0.00000 0.02827 0.02827 4.92257 R29 4.89429 0.01471 0.00000 0.02859 0.02859 4.92289 R30 4.88753 0.02686 0.00000 0.05178 0.05178 4.93931 R31 4.84625 0.01201 0.00000 0.02384 0.02385 4.87010 R32 4.71414 0.01868 0.00000 0.03567 0.03565 4.74979 R33 4.71417 0.01861 0.00000 0.03559 0.03558 4.74974 R34 4.71213 0.01925 0.00000 0.03615 0.03617 4.74830 R35 4.71395 0.01878 0.00000 0.03556 0.03557 4.74953 R36 4.71396 0.01884 0.00000 0.03557 0.03558 4.74954 R37 4.71213 0.01937 0.00000 0.03626 0.03628 4.74841 R38 3.36371 -0.01343 0.00000 -0.01468 -0.01468 3.34903 R39 2.91018 -0.08725 0.00000 -0.09366 -0.09366 2.81652 R40 2.91018 -0.01849 0.00000 -0.01985 -0.01985 2.89032 R41 2.91017 -0.04538 0.00000 -0.04872 -0.04872 2.86145 R42 2.70231 -0.04311 0.00000 -0.03588 -0.03588 2.66643 R43 2.37802 -0.02198 0.00000 -0.01072 -0.01072 2.36730 R44 2.70231 -0.03915 0.00000 -0.03258 -0.03258 2.66972 R45 2.37802 -0.02826 0.00000 -0.01378 -0.01378 2.36424 R46 1.81413 0.02575 0.00000 0.01699 0.01699 1.83113 R47 1.81413 0.02576 0.00000 0.01700 0.01700 1.83113 A1 1.85809 0.00588 0.00000 0.01254 0.01235 1.87044 A2 1.76295 -0.01658 0.00000 -0.03240 -0.03232 1.73064 A3 1.85803 0.00920 0.00000 0.01908 0.01897 1.87700 A4 1.99152 0.00033 0.00000 -0.00032 -0.00029 1.99123 A5 1.97727 -0.00091 0.00000 -0.00150 -0.00155 1.97572 A6 1.99154 0.00162 0.00000 0.00207 0.00211 1.99365 A7 2.17111 0.00291 0.00000 0.00411 0.00408 2.17519 A8 1.92017 -0.00520 0.00000 -0.00775 -0.00771 1.91246 A9 2.17685 0.00231 0.00000 0.00375 0.00373 2.18058 A10 2.17111 0.00260 0.00000 0.00373 0.00370 2.17481 A11 1.92016 -0.00521 0.00000 -0.00787 -0.00783 1.91233 A12 2.17685 0.00262 0.00000 0.00423 0.00421 2.18107 A13 2.16801 0.00245 0.00000 0.00352 0.00349 2.17150 A14 2.16802 0.00235 0.00000 0.00342 0.00339 2.17141 A15 1.93179 -0.00482 0.00000 -0.00689 -0.00684 1.92495 A16 2.06270 0.00442 0.00000 0.00763 0.00759 2.07029 A17 2.03863 -0.00383 0.00000 -0.00702 -0.00699 2.03163 A18 2.16145 -0.00098 0.00000 -0.00173 -0.00174 2.15972 A19 2.04038 -0.00716 0.00000 -0.01266 -0.01260 2.02779 A20 2.05075 0.00923 0.00000 0.01484 0.01476 2.06551 A21 2.17286 -0.00268 0.00000 -0.00371 -0.00373 2.16913 A22 2.04038 -0.00730 0.00000 -0.01292 -0.01286 2.02752 A23 2.05075 0.00935 0.00000 0.01503 0.01495 2.06571 A24 2.17286 -0.00258 0.00000 -0.00342 -0.00344 2.16942 A25 2.16146 -0.00070 0.00000 -0.00129 -0.00131 2.16015 A26 2.06271 0.00457 0.00000 0.00796 0.00793 2.07063 A27 2.03862 -0.00426 0.00000 -0.00777 -0.00773 2.03088 A28 2.05465 -0.00400 0.00000 -0.00656 -0.00653 2.04813 A29 2.05423 0.00527 0.00000 0.00887 0.00882 2.06305 A30 2.15469 -0.00190 0.00000 -0.00382 -0.00383 2.15086 A31 2.15469 -0.00192 0.00000 -0.00384 -0.00385 2.15084 A32 2.05425 0.00550 0.00000 0.00917 0.00911 2.06336 A33 2.05464 -0.00422 0.00000 -0.00689 -0.00686 2.04778 A34 2.22019 0.00735 0.00000 0.01327 0.01325 2.23344 A35 2.21975 0.00794 0.00000 0.01374 0.01375 2.23349 A36 2.21976 0.00779 0.00000 0.01347 0.01347 2.23323 A37 1.91067 0.07437 0.00000 0.08695 0.08695 1.99762 A38 2.09440 0.00127 0.00000 0.00148 0.00084 2.09524 A39 2.09439 0.00945 0.00000 0.01105 0.01040 2.10479 A40 2.09440 -0.01072 0.00000 -0.01253 -0.01316 2.08124 A41 2.09442 0.02099 0.00000 0.02454 0.02454 2.11895 A42 2.09441 -0.02250 0.00000 -0.02630 -0.02636 2.06805 A43 2.09439 -0.00836 0.00000 -0.00977 -0.00982 2.08457 A44 2.09439 0.03086 0.00000 0.03608 0.03602 2.13041 A45 2.09439 -0.02262 0.00000 -0.02644 -0.02644 2.06795 A46 2.09440 0.00541 0.00000 0.00633 0.00632 2.10072 A47 2.09440 0.01721 0.00000 0.02012 0.02011 2.11451 A48 1.91063 -0.00051 0.00000 -0.00077 -0.00077 1.90986 A49 1.91064 -0.00035 0.00000 -0.00052 -0.00052 1.91011 A50 1.40131 0.00273 0.00000 0.00686 0.00675 1.40805 A51 1.71807 0.00044 0.00000 -0.00033 -0.00034 1.71772 A52 1.80539 -0.00350 0.00000 -0.00450 -0.00452 1.80087 A53 1.68139 -0.00450 0.00000 -0.00814 -0.00813 1.67326 A54 1.91758 0.00076 0.00000 0.00188 0.00188 1.91946 A55 1.90137 0.00025 0.00000 0.00109 0.00106 1.90243 A56 1.91510 0.00142 0.00000 0.00202 0.00203 1.91713 A57 1.71807 0.00043 0.00000 -0.00030 -0.00031 1.71776 A58 1.80540 -0.00380 0.00000 -0.00494 -0.00496 1.80044 A59 1.68138 -0.00450 0.00000 -0.00808 -0.00807 1.67330 A60 1.89645 0.00118 0.00000 0.00338 0.00335 1.89980 A61 1.89765 0.00165 0.00000 0.00367 0.00365 1.90131 A62 1.89766 0.00136 0.00000 0.00325 0.00323 1.90089 A63 1.72485 -0.00071 0.00000 -0.00171 -0.00172 1.72313 A64 1.80062 -0.00347 0.00000 -0.00443 -0.00447 1.79615 A65 1.68817 -0.00462 0.00000 -0.00819 -0.00818 1.67999 A66 1.39985 0.00383 0.00000 0.00784 0.00780 1.40765 A67 1.71963 -0.00001 0.00000 -0.00085 -0.00086 1.71877 A68 1.80992 -0.00379 0.00000 -0.00446 -0.00449 1.80542 A69 1.67378 -0.00460 0.00000 -0.00874 -0.00872 1.66506 A70 1.91620 0.00073 0.00000 0.00275 0.00271 1.91891 A71 1.91618 -0.00036 0.00000 0.00079 0.00074 1.91692 A72 1.93833 0.00194 0.00000 0.00445 0.00446 1.94280 A73 1.71963 -0.00006 0.00000 -0.00093 -0.00094 1.71869 A74 1.80991 -0.00387 0.00000 -0.00463 -0.00466 1.80525 A75 1.67379 -0.00437 0.00000 -0.00833 -0.00831 1.66549 A76 1.39984 0.00402 0.00000 0.00830 0.00827 1.40812 A77 1.90137 -0.00024 0.00000 0.00025 0.00021 1.90157 A78 1.91758 0.00149 0.00000 0.00337 0.00338 1.92096 A79 1.91511 0.00182 0.00000 0.00282 0.00282 1.91793 A80 1.72484 -0.00069 0.00000 -0.00180 -0.00181 1.72303 A81 1.80063 -0.00334 0.00000 -0.00424 -0.00428 1.79635 A82 1.68817 -0.00479 0.00000 -0.00844 -0.00842 1.67975 D1 1.58081 0.00875 0.00000 0.02359 0.02375 1.60456 D2 -2.61794 0.00398 0.00000 0.01358 0.01364 -2.60430 D3 -0.53351 0.00192 0.00000 0.00877 0.00855 -0.52496 D4 -2.16767 -0.01354 0.00000 -0.02876 -0.02878 -2.19645 D5 2.01711 -0.01589 0.00000 -0.03304 -0.03308 1.98403 D6 2.18675 0.00269 0.00000 0.00281 0.00282 2.18957 D7 0.08835 0.00034 0.00000 -0.00148 -0.00148 0.08687 D8 -0.13146 0.00088 0.00000 0.00157 0.00154 -0.12992 D9 -2.22987 -0.00147 0.00000 -0.00272 -0.00276 -2.23263 D10 -2.07381 0.00291 0.00000 0.00706 0.00702 -2.06679 D11 2.07371 0.00026 0.00000 -0.00081 -0.00083 2.07288 D12 -0.08789 0.00040 0.00000 0.00298 0.00297 -0.08491 D13 -2.22356 -0.00225 0.00000 -0.00489 -0.00488 -2.22844 D14 2.22352 0.00101 0.00000 0.00252 0.00251 2.22603 D15 0.08786 -0.00164 0.00000 -0.00535 -0.00535 0.08251 D16 -2.01706 0.01446 0.00000 0.03027 0.03030 -1.98676 D17 2.16771 0.01148 0.00000 0.02461 0.02464 2.19235 D18 2.22988 0.00199 0.00000 0.00379 0.00382 2.23370 D19 0.13147 -0.00099 0.00000 -0.00187 -0.00184 0.12963 D20 -0.08833 0.00080 0.00000 0.00370 0.00370 -0.08462 D21 -2.18675 -0.00218 0.00000 -0.00196 -0.00195 -2.18870 D22 -1.59085 0.00264 0.00000 0.00412 0.00412 -1.58673 D23 0.13067 -0.00266 0.00000 -0.00532 -0.00530 0.12537 D24 1.37227 0.00289 0.00000 0.00497 0.00496 1.37724 D25 3.09380 -0.00241 0.00000 -0.00447 -0.00446 3.08934 D26 0.44448 -0.00219 0.00000 -0.00424 -0.00424 0.44025 D27 2.50718 0.00103 0.00000 0.00364 0.00364 2.51082 D28 -2.49275 -0.00176 0.00000 -0.00409 -0.00409 -2.49684 D29 -0.43005 0.00147 0.00000 0.00379 0.00378 -0.42627 D30 -1.37742 -0.00260 0.00000 -0.00490 -0.00487 -1.38229 D31 -3.10692 0.00323 0.00000 0.00522 0.00522 -3.10170 D32 1.58499 -0.00228 0.00000 -0.00401 -0.00398 1.58100 D33 -0.14451 0.00355 0.00000 0.00611 0.00610 -0.13841 D34 1.59085 -0.00272 0.00000 -0.00443 -0.00443 1.58642 D35 -0.13068 0.00252 0.00000 0.00500 0.00498 -0.12570 D36 -1.37227 -0.00298 0.00000 -0.00522 -0.00522 -1.37749 D37 -3.09381 0.00226 0.00000 0.00421 0.00420 -3.08961 D38 -0.44448 0.00233 0.00000 0.00449 0.00449 -0.43999 D39 -2.50718 -0.00108 0.00000 -0.00365 -0.00365 -2.51083 D40 2.49275 0.00185 0.00000 0.00420 0.00420 2.49696 D41 0.43006 -0.00155 0.00000 -0.00394 -0.00394 0.42612 D42 1.37742 0.00258 0.00000 0.00488 0.00486 1.38228 D43 3.10693 -0.00311 0.00000 -0.00499 -0.00499 3.10194 D44 -1.58499 0.00233 0.00000 0.00416 0.00414 -1.58085 D45 0.14451 -0.00337 0.00000 -0.00572 -0.00571 0.13880 D46 -2.49921 -0.00128 0.00000 -0.00389 -0.00388 -2.50309 D47 -0.43727 0.00183 0.00000 0.00408 0.00407 -0.43320 D48 0.43725 -0.00194 0.00000 -0.00432 -0.00432 0.43293 D49 2.49919 0.00117 0.00000 0.00364 0.00364 2.50283 D50 1.58461 -0.00259 0.00000 -0.00457 -0.00454 1.58007 D51 -0.13023 0.00293 0.00000 0.00564 0.00563 -0.12460 D52 -1.37595 -0.00264 0.00000 -0.00509 -0.00505 -1.38100 D53 -3.09079 0.00288 0.00000 0.00512 0.00512 -3.08567 D54 -1.58461 0.00258 0.00000 0.00457 0.00454 -1.58007 D55 0.13025 -0.00273 0.00000 -0.00526 -0.00525 0.12500 D56 1.37595 0.00264 0.00000 0.00510 0.00506 1.38101 D57 3.09081 -0.00267 0.00000 -0.00473 -0.00473 3.08608 D58 -1.47611 0.00628 0.00000 0.01140 0.01144 -1.46467 D59 1.45826 0.00420 0.00000 0.00554 0.00555 1.46381 D60 0.95255 -0.00322 0.00000 -0.00733 -0.00738 0.94517 D61 3.05249 -0.00044 0.00000 -0.00133 -0.00139 3.05110 D62 -1.96610 -0.00068 0.00000 -0.00046 -0.00048 -1.96658 D63 0.13384 0.00209 0.00000 0.00553 0.00551 0.13935 D64 -2.40069 0.00368 0.00000 0.00714 0.00711 -2.39358 D65 -0.57675 -0.00077 0.00000 0.00089 0.00086 -0.57589 D66 0.52078 0.00214 0.00000 0.00207 0.00206 0.52284 D67 2.34473 -0.00231 0.00000 -0.00417 -0.00420 2.34053 D68 -1.47300 -0.00683 0.00000 -0.01030 -0.01033 -1.48332 D69 1.46894 -0.01030 0.00000 -0.01861 -0.01869 1.45025 D70 2.40704 -0.00359 0.00000 -0.00709 -0.00707 2.39998 D71 0.58056 0.00105 0.00000 -0.00052 -0.00049 0.58006 D72 -0.51944 -0.00130 0.00000 -0.00037 -0.00038 -0.51982 D73 -2.34593 0.00334 0.00000 0.00620 0.00619 -2.33974 D74 -0.97065 0.00352 0.00000 0.00774 0.00785 -0.96280 D75 -3.06071 0.00177 0.00000 0.00360 0.00372 -3.05699 D76 1.95467 -0.00064 0.00000 -0.00212 -0.00210 1.95257 D77 -0.13539 -0.00239 0.00000 -0.00627 -0.00622 -0.14162 D78 1.47299 0.00677 0.00000 0.01038 0.01041 1.48340 D79 -1.46895 0.00984 0.00000 0.01756 0.01765 -1.45130 D80 -2.40703 0.00335 0.00000 0.00658 0.00656 -2.40048 D81 -0.58055 -0.00098 0.00000 0.00045 0.00042 -0.58013 D82 0.51945 0.00148 0.00000 0.00105 0.00106 0.52051 D83 2.34593 -0.00285 0.00000 -0.00508 -0.00507 2.34085 D84 0.97065 -0.00326 0.00000 -0.00698 -0.00707 0.96358 D85 3.06071 -0.00160 0.00000 -0.00322 -0.00333 3.05738 D86 -1.95466 0.00050 0.00000 0.00174 0.00172 -1.95295 D87 0.13539 0.00216 0.00000 0.00550 0.00546 0.14085 D88 1.96609 -0.00003 0.00000 -0.00092 -0.00090 1.96519 D89 -0.13384 -0.00197 0.00000 -0.00512 -0.00510 -0.13895 D90 -0.95256 0.00254 0.00000 0.00591 0.00597 -0.94659 D91 -3.05249 0.00059 0.00000 0.00172 0.00177 -3.05072 D92 -0.52078 -0.00214 0.00000 -0.00212 -0.00210 -0.52289 D93 -2.34472 0.00241 0.00000 0.00426 0.00429 -2.34043 D94 2.40069 -0.00364 0.00000 -0.00704 -0.00701 2.39368 D95 0.57675 0.00091 0.00000 -0.00066 -0.00062 0.57613 D96 1.47611 -0.00630 0.00000 -0.01142 -0.01147 1.46464 D97 -1.45825 -0.00428 0.00000 -0.00572 -0.00575 -1.46400 D98 1.47665 0.00336 0.00000 0.00522 0.00522 1.48187 D99 -1.46093 0.00682 0.00000 0.01340 0.01344 -1.44749 D100 -2.41230 0.00475 0.00000 0.00824 0.00823 -2.40408 D101 -0.58235 0.00004 0.00000 0.00197 0.00194 -0.58041 D102 0.51259 0.00196 0.00000 0.00112 0.00112 0.51371 D103 2.34255 -0.00275 0.00000 -0.00515 -0.00516 2.33739 D104 0.94297 -0.00368 0.00000 -0.00908 -0.00913 0.93384 D105 3.06543 -0.00236 0.00000 -0.00330 -0.00339 3.06204 D106 -1.98198 0.00019 0.00000 -0.00017 -0.00018 -1.98216 D107 0.14048 0.00150 0.00000 0.00560 0.00556 0.14605 D108 1.98199 0.00048 0.00000 0.00139 0.00139 1.98338 D109 -0.14048 -0.00146 0.00000 -0.00554 -0.00550 -0.14598 D110 -0.94295 0.00445 0.00000 0.01062 0.01067 -0.93228 D111 -3.06542 0.00250 0.00000 0.00370 0.00378 -3.06164 D112 -0.51260 -0.00200 0.00000 -0.00120 -0.00121 -0.51380 D113 -2.34256 0.00276 0.00000 0.00518 0.00519 -2.33737 D114 2.41230 -0.00484 0.00000 -0.00858 -0.00856 2.40374 D115 0.58234 -0.00008 0.00000 -0.00220 -0.00217 0.58018 D116 1.46094 -0.00645 0.00000 -0.01276 -0.01281 1.44813 D117 -1.47664 -0.00292 0.00000 -0.00430 -0.00431 -1.48095 D118 1.00251 -0.00396 0.00000 -0.01053 -0.01052 0.99199 D119 -0.74758 -0.00269 0.00000 -0.00734 -0.00737 -0.75495 D120 -1.00251 0.00412 0.00000 0.01083 0.01081 -0.99170 D121 0.74758 0.00279 0.00000 0.00762 0.00765 0.75523 D122 -1.00176 0.00430 0.00000 0.01137 0.01137 -0.99039 D123 0.74864 0.00250 0.00000 0.00749 0.00753 0.75618 D124 1.00643 -0.00451 0.00000 -0.01160 -0.01160 0.99483 D125 -0.75172 -0.00199 0.00000 -0.00683 -0.00687 -0.75859 D126 -1.00644 0.00447 0.00000 0.01147 0.01147 -0.99497 D127 0.75171 0.00196 0.00000 0.00683 0.00687 0.75858 D128 1.00176 -0.00440 0.00000 -0.01153 -0.01153 0.99023 D129 -0.74864 -0.00260 0.00000 -0.00765 -0.00770 -0.75634 D130 -1.57087 -0.01522 0.00000 -0.04708 -0.04731 -1.61818 D131 1.57073 0.00619 0.00000 0.01955 0.01979 1.59052 D132 1.57089 0.01304 0.00000 0.04065 0.04043 1.61132 D133 -1.57072 -0.00836 0.00000 -0.02598 -0.02577 -1.59648 D134 -1.57082 -0.01225 0.00000 -0.03811 -0.03808 -1.60890 D135 1.57077 -0.01146 0.00000 -0.03570 -0.03567 1.53510 D136 1.57078 0.00916 0.00000 0.02852 0.02849 1.59927 D137 -1.57082 0.00995 0.00000 0.03093 0.03090 -1.53992 D138 -1.57073 -0.00893 0.00000 -0.02763 -0.02750 -1.59823 D139 1.57086 -0.00266 0.00000 -0.00868 -0.00881 1.56205 D140 -2.61798 -0.00610 0.00000 -0.01752 -0.01739 -2.63537 D141 0.52361 -0.01237 0.00000 -0.03647 -0.03660 0.48702 D142 -2.61799 -0.00630 0.00000 -0.01835 -0.01834 -2.63634 D143 0.52361 -0.00708 0.00000 -0.02077 -0.02077 0.50283 Item Value Threshold Converged? Maximum Force 0.087253 0.000450 NO RMS Force 0.012984 0.000300 NO Maximum Displacement 0.939868 0.001800 NO RMS Displacement 0.158708 0.001200 NO Predicted change in Energy=-5.959724D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.715016 -0.658427 2.810350 2 48 0 -1.750076 0.289229 -2.892832 3 48 0 2.138547 1.857195 -1.665665 4 48 0 1.612203 -2.435670 -2.286640 5 48 0 -3.472352 -2.044176 -0.226371 6 48 0 -2.947276 2.158896 0.345207 7 48 0 0.023312 3.355771 1.282780 8 48 0 3.303041 0.688470 1.912289 9 48 0 2.922214 -2.587162 1.416061 10 48 0 -0.906902 -4.131630 0.208731 11 48 0 -1.052474 4.163446 -2.278844 12 48 0 -2.032284 -3.649404 -3.381303 13 48 0 5.065409 -0.786078 -1.142146 14 16 0 -1.248653 -1.163312 5.175499 15 6 0 -2.698198 -0.349910 5.790321 16 6 0 -2.579715 0.966158 6.479758 17 6 0 -2.709130 2.269501 5.719891 18 6 0 -4.067497 -1.025267 5.699416 19 8 0 -4.872106 -0.767417 4.567163 20 8 0 -1.539789 2.865639 5.201991 21 1 0 -5.806579 -0.845459 4.811318 22 1 0 -1.657277 3.826746 5.164308 23 8 0 -4.459646 -1.785290 6.612564 24 8 0 -3.838467 2.795030 5.586768 25 34 0 -2.354594 4.231602 1.757583 26 34 0 1.097989 4.106106 -0.978918 27 34 0 0.973899 1.459865 2.806209 28 34 0 -2.923125 2.485000 -2.248097 29 34 0 0.906150 0.000742 -3.164726 30 34 0 4.326023 1.486079 -0.362699 31 34 0 4.459287 -1.315139 3.046662 32 34 0 3.795045 -2.950639 -1.020623 33 34 0 0.449072 -2.998746 2.122980 34 34 0 0.032634 -4.468379 -2.206983 35 34 0 -3.433943 -4.498138 0.557177 36 34 0 -3.051585 -0.162436 1.534220 37 34 0 -3.442377 -1.647615 -2.814411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.873304 0.000000 3 Cd 5.874172 4.368735 0.000000 4 Cd 5.878253 4.370065 4.369364 0.000000 5 Cd 4.329536 3.939674 6.983871 5.500062 0.000000 6 Cd 4.358581 3.926047 5.477247 6.987526 4.274134 7 Cd 4.358026 5.475794 3.925975 6.986139 6.607317 8 Cd 4.331908 6.984452 3.940015 5.500017 7.612305 9 Cd 4.346665 6.976423 5.464749 3.930531 6.624416 10 Cd 4.343775 5.465769 6.975252 3.930528 3.335913 11 Cd 7.018849 3.984116 3.984645 7.116804 6.971587 12 Cd 7.001264 3.978828 7.117715 3.994211 3.821537 13 Cd 7.003701 7.118429 3.978377 3.994452 8.678411 14 S 2.476612 8.213359 8.209636 8.092399 5.907704 15 C 3.592829 8.758116 9.157355 9.389742 6.298447 16 C 4.425035 9.433556 9.455361 10.295356 7.404801 17 C 4.584178 8.889334 8.844005 10.242905 7.385686 18 C 4.440766 8.995836 10.053258 9.900774 6.042129 19 O 4.514385 8.155679 9.740944 9.581438 5.154357 20 O 4.338114 8.497545 7.855687 9.701470 7.570218 21 H 5.473835 8.780471 10.600975 10.389808 5.680128 22 H 5.152257 8.800008 8.058284 10.267619 8.174451 23 O 5.454255 10.099404 11.195219 10.792877 6.914681 24 O 5.421330 9.085375 9.444682 10.911489 7.572618 25 Se 5.263926 6.126509 6.127378 8.748928 6.676140 26 Se 6.351875 5.132552 2.571378 6.690993 7.699371 27 Se 2.709172 6.424134 4.638096 6.443581 6.422150 28 Se 6.351753 2.571601 5.133604 6.692061 4.990237 29 Se 6.226092 2.685645 2.685592 2.684334 5.655696 30 Se 6.330816 6.689769 2.573034 5.142614 8.561306 31 Se 5.221161 8.741154 6.136413 6.148625 8.611338 32 Se 6.345962 6.689565 5.125947 2.575420 7.366653 33 Se 2.702715 6.387911 6.386573 4.595071 4.669928 34 Se 6.344159 5.126722 6.688855 2.575517 4.699416 35 Se 5.216583 6.136519 8.739790 6.148550 2.576306 36 Se 2.708150 4.636455 6.423056 6.443407 2.611067 37 Se 6.328897 2.573208 6.689546 5.142797 2.618417 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.337057 0.000000 8 Cd 6.609415 4.274038 0.000000 9 Cd 7.623825 6.613611 3.334822 0.000000 10 Cd 6.614565 7.621027 6.622620 4.301762 0.000000 11 Cd 3.807117 3.807207 6.972200 8.661477 8.661264 12 Cd 6.961353 8.663234 8.677843 6.977829 3.793069 13 Cd 8.665345 6.961172 3.822277 3.792309 6.977541 14 S 6.103614 6.098629 5.898776 5.792828 5.796248 15 C 6.000451 6.438681 7.220266 7.465151 6.975979 16 C 6.260226 6.284471 7.452899 8.278788 8.252970 17 C 5.381094 5.322986 7.289973 8.591983 8.636862 18 C 6.329402 7.445461 8.461918 8.345221 7.055953 19 O 5.485725 7.193953 8.717855 8.601880 6.785035 20 O 5.105766 4.247791 6.246215 7.998486 8.619452 21 H 6.094908 8.005532 9.682070 9.526443 7.482617 22 H 5.260186 4.255873 6.710377 8.726930 9.405134 23 O 7.558017 8.656443 9.405923 9.063029 7.690018 24 O 5.354703 5.809654 8.303044 9.595291 9.246403 25 Se 2.577244 2.578169 6.677316 8.628840 8.627769 26 Se 4.680716 2.614041 4.990147 7.339180 8.560981 27 Se 4.681964 2.611305 2.611330 4.701794 6.445861 28 Se 2.613839 4.680473 7.700745 8.562760 7.340364 29 Se 5.641468 5.640562 5.656336 5.634303 5.634170 30 Se 7.338576 4.971587 2.618825 4.661112 7.698616 31 Se 8.615332 6.678814 2.576462 2.576722 6.691969 32 Se 8.569232 7.700808 4.699697 2.613691 5.001435 33 Se 6.426268 6.423947 4.667450 2.604912 2.605079 34 Se 7.701579 8.567138 7.365939 5.001509 2.613772 35 Se 6.678164 8.611794 8.609540 6.692551 2.577146 36 Se 2.610213 4.679316 6.422480 6.448220 4.702243 37 Se 4.971704 7.337019 8.561522 7.699848 4.662441 11 12 13 14 15 11 Cd 0.000000 12 Cd 7.950853 0.000000 13 Cd 7.950997 7.974315 0.000000 14 S 9.164064 8.945032 8.939929 0.000000 15 C 9.390965 9.769789 10.417434 1.772232 0.000000 16 C 9.448186 10.901542 10.936712 2.829745 1.490436 17 C 8.385184 10.877651 10.810530 3.770087 2.620381 18 C 9.983273 9.668901 11.413770 2.870440 1.529494 19 O 9.261253 8.918999 11.460835 3.695432 2.529091 20 O 7.608198 10.787088 9.859601 4.039543 3.468112 21 H 9.897527 9.445975 12.395458 4.583486 3.296369 22 H 7.475271 11.360498 10.307473 5.006773 4.349697 23 O 11.227351 10.452004 12.323174 3.572462 2.416422 24 O 8.455896 11.190144 11.720991 4.748131 3.351462 25 Se 4.241805 9.413941 9.414987 6.481539 6.113206 26 Se 2.513482 8.701609 6.300835 8.435066 8.949286 27 Se 6.105187 8.568960 6.113445 4.175444 5.066015 28 Se 2.513456 6.301481 8.702858 8.439420 8.526633 29 Se 4.684987 4.690934 4.691412 8.692385 9.659563 30 Se 6.306199 8.712819 2.513349 8.292644 9.516838 31 Se 9.421009 9.429104 4.265372 6.093897 7.725860 32 Se 8.700101 6.326045 2.512751 8.186902 9.762938 33 Se 8.539771 6.072694 6.071862 3.945753 5.510992 34 Se 8.700059 2.512694 6.326298 8.189396 9.400857 35 Se 9.420055 4.265750 9.429002 6.101267 6.718252 36 Se 6.103208 6.112306 8.569565 4.184643 4.274860 37 Se 6.306100 2.513342 8.713274 8.299737 8.733799 16 17 18 19 20 16 C 0.000000 17 C 1.514215 0.000000 18 C 2.605418 3.563857 0.000000 19 O 3.452298 3.902578 1.412756 0.000000 20 O 2.514390 1.411014 4.666464 4.970557 0.000000 21 H 4.059347 4.485829 1.960983 0.968990 5.668365 22 H 3.280893 1.959612 5.444036 5.638975 0.968994 23 O 3.335003 4.505829 1.251101 2.321606 5.669781 24 O 2.393044 1.252719 3.828814 3.846951 2.331729 25 Se 5.745671 4.435699 6.790195 6.262730 3.793904 26 Se 8.889129 7.920942 9.879948 9.494855 6.833759 27 Se 5.134869 4.765476 6.321567 6.499040 3.746278 28 Se 8.865679 7.973774 8.763249 7.799007 7.586983 29 Se 10.300454 9.856670 10.215815 9.682996 9.175631 30 Se 9.735438 9.333009 10.653980 10.676487 8.202239 31 Se 8.157083 8.448787 8.934605 9.470312 7.623205 32 Se 10.594082 10.723278 10.520720 10.540840 10.050396 33 Se 6.623861 7.118036 6.089738 6.266402 6.915698 34 Se 10.574405 10.758793 9.548678 9.145636 10.542923 35 Se 8.103407 8.542828 6.237375 5.662736 8.909956 36 Se 5.094579 4.852982 4.373261 3.588738 4.990722 37 Se 9.693171 9.418904 8.559401 7.570106 9.394253 21 22 23 24 25 21 H 0.000000 22 H 6.258658 0.000000 23 O 2.437621 6.437830 0.000000 24 O 4.210457 2.449592 4.734707 0.000000 25 Se 6.856970 3.500847 8.012806 4.350664 0.000000 26 Se 10.281920 6.738602 11.100741 8.318398 4.407325 27 Se 7.437060 4.252746 7.385308 5.716034 4.456569 28 Se 8.321154 7.638482 9.955279 7.894244 4.406736 29 Se 10.459162 9.517472 11.295002 10.339637 7.263729 30 Se 11.613620 8.475047 11.685210 10.186679 7.527559 31 Se 10.427013 8.266544 9.616863 9.601997 8.880148 32 Se 11.429545 10.673056 11.303252 11.616404 9.855002 33 Se 7.141217 7.763615 6.761978 7.996791 7.763503 34 Se 9.822348 11.225009 10.254948 11.335127 9.854253 35 Se 6.088447 9.679147 6.714114 8.868525 8.877743 36 Se 4.335422 5.570925 5.514152 5.078281 4.454577 37 Se 8.024004 9.839470 9.482702 9.511771 7.526725 26 27 28 29 30 26 Se 0.000000 27 Se 4.620084 0.000000 28 Se 4.517539 6.464032 0.000000 29 Se 4.654952 6.147007 4.655652 0.000000 30 Se 4.202912 4.612960 7.556634 4.664023 0.000000 31 Se 7.542779 4.461658 9.847615 7.275827 4.414558 32 Se 7.554701 6.485064 8.728497 4.653336 4.516555 33 Se 7.779575 4.541085 7.781355 6.096366 6.428297 34 Se 8.727252 7.820624 7.555639 4.653315 7.569025 35 Se 9.845355 7.745000 7.542859 7.275224 9.842465 36 Se 6.461832 4.522648 4.618586 6.145761 7.793909 37 Se 7.555744 7.794312 4.203432 4.663635 8.728057 31 32 33 34 35 31 Se 0.000000 32 Se 4.433834 0.000000 33 Se 4.446295 4.591306 0.000000 34 Se 7.559032 4.226904 4.591495 0.000000 35 Se 8.867474 7.559264 4.447215 4.433805 0.000000 36 Se 7.747864 7.821614 4.543776 6.484609 4.460843 37 Se 9.843729 7.569401 6.430145 4.516789 4.415106 36 37 36 Se 0.000000 37 Se 4.611839 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.112416 0.146215 2.596788 2 48 0 0.674620 1.252589 -3.154730 3 48 0 -1.023132 -2.636236 -2.115249 4 48 0 -3.249448 1.021379 -1.245358 5 48 0 1.490209 3.546109 -0.057053 6 48 0 3.651254 -0.033828 -0.941447 7 48 0 2.353825 -3.003908 -0.146935 8 48 0 -1.467354 -3.230242 1.754318 9 48 0 -3.188925 -0.448022 2.399676 10 48 0 -1.517107 3.381448 1.377259 11 48 0 2.530555 -2.200709 -3.864254 12 48 0 -1.495983 4.464322 -2.257890 13 48 0 -4.594226 -2.634637 -0.361746 14 16 0 1.965227 0.383008 4.909849 15 6 0 3.723137 0.574535 5.027652 16 6 0 4.592855 -0.620500 5.219692 17 6 0 5.195912 -1.355167 4.040949 18 6 0 4.356663 1.966642 5.021929 19 8 0 4.766464 2.515340 3.786262 20 8 0 4.481575 -2.437935 3.485706 21 1 0 5.510814 3.118279 3.932377 22 1 0 5.104885 -3.071422 3.099534 23 8 0 4.507310 2.597290 6.091902 24 8 0 6.314638 -1.001510 3.601991 25 34 0 4.812211 -2.240215 -0.288587 26 34 0 1.259457 -3.788481 -2.387474 27 34 0 1.024295 -2.504580 2.044396 28 34 0 3.015151 0.232673 -3.462658 29 34 0 -1.600080 -0.166587 -2.998633 30 34 0 -2.499567 -4.014462 -0.521155 31 34 0 -3.135347 -2.702750 3.645800 32 34 0 -4.815404 -0.239284 0.364394 33 34 0 -1.316490 1.288113 2.914835 34 34 0 -3.172830 3.523620 -0.640208 35 34 0 0.311074 5.190820 1.537287 36 34 0 2.781777 1.520811 0.966515 37 34 0 0.891269 3.755366 -2.597445 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0153146 0.0148803 0.0132274 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4147.0897424210 Hartrees. Warning! Se atom 26 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 29 may be hypervalent but has no d functions. Warning! Se atom 30 may be hypervalent but has no d functions. Warning! Se atom 32 may be hypervalent but has no d functions. Warning! Se atom 33 may be hypervalent but has no d functions. Warning! Se atom 34 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 37 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14655 LenP2D= 38744. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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 5 forward-backward iterations EnCoef did 10 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(RB3LYP) = -1210.14645923 A.U. after 23 cycles Convg = 0.6363D-08 -V/T = 2.1788 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14655 LenP2D= 38744. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.006921601 0.008559870 -0.032946011 2 48 0.015510279 -0.001861988 -0.003762421 3 48 -0.005820400 -0.010577773 -0.010500408 4 48 -0.003167557 0.013312030 -0.006853495 5 48 -0.006514028 -0.003431181 0.017657866 6 48 -0.006331712 -0.001434773 0.018260377 7 48 -0.004667366 -0.000898797 0.018426492 8 48 -0.003042499 -0.001761031 0.018835636 9 48 -0.001143327 -0.002492173 0.018958344 10 48 -0.007207001 -0.004862058 0.017175833 11 48 -0.003462165 0.007264720 0.001808889 12 48 -0.005447324 -0.006196136 -0.000103104 13 48 0.007251938 -0.001057469 0.003835361 14 16 -0.015139645 -0.000190013 0.045721528 15 6 -0.003719376 0.052739866 0.006725499 16 6 0.001509202 -0.044420406 -0.057244592 17 6 0.006365835 0.011069070 -0.007584228 18 6 -0.022821119 -0.017798249 0.011921760 19 8 0.041529903 0.014386086 0.017802914 20 8 -0.014773443 -0.036272638 0.029248438 21 1 -0.015633923 -0.008763777 0.000737381 22 1 -0.003179358 0.015891805 -0.011331878 23 8 0.008085796 0.014668565 -0.011290670 24 8 0.008467830 -0.011465475 0.010870666 25 34 -0.005266286 0.014836094 0.000662282 26 34 0.022043572 0.024985736 -0.009398615 27 34 0.003321072 0.004257631 0.003503842 28 34 -0.024153144 0.006396517 -0.023863498 29 34 0.001272376 0.000827578 -0.005454355 30 34 0.021314123 0.025219585 -0.009448526 31 34 0.013395394 -0.002324147 0.003239705 32 34 0.014771566 -0.026304504 -0.017185055 33 34 0.000680450 -0.004753205 0.005222608 34 34 0.016659525 -0.025543446 -0.016501370 35 34 -0.008096563 -0.010779666 -0.003460491 36 34 -0.005670718 0.001748934 -0.000049840 37 34 -0.023843508 0.007024818 -0.023636864 ------------------------------------------------------------------- Cartesian Forces: Max 0.057244592 RMS 0.016443668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.074369516 RMS 0.009312809 Search for a local minimum. Step number 2 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.42D-02 DEPred=-5.96D-02 R= 9.10D-01 SS= 1.41D+00 RLast= 3.34D-01 DXNew= 5.0454D-01 1.0016D+00 Trust test= 9.10D-01 RLast= 3.34D-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)= 0.29083579 RMS(Int)= 0.01094467 Iteration 2 RMS(Cart)= 0.02917693 RMS(Int)= 0.00051763 Iteration 3 RMS(Cart)= 0.00049357 RMS(Int)= 0.00050330 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00050330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68012 0.03805 0.21396 0.00000 0.21396 4.89408 R2 5.11959 0.01471 0.07821 0.00000 0.07817 5.19776 R3 5.10739 0.01288 0.06041 0.00000 0.06021 5.16760 R4 5.11766 0.01383 0.07435 0.00000 0.07426 5.19193 R5 4.85962 0.01802 0.08205 0.00000 0.08207 4.94169 R6 5.07513 0.00958 0.04514 0.00000 0.04498 5.12012 R7 4.86266 0.01716 0.07577 0.00000 0.07575 4.93841 R8 4.85920 0.01782 0.08120 0.00000 0.08121 4.94041 R9 5.07503 0.00951 0.04492 0.00000 0.04475 5.11978 R10 4.86233 0.01696 0.07514 0.00000 0.07512 4.93745 R11 5.07266 0.01019 0.04859 0.00000 0.04848 5.12113 R12 4.86684 0.01724 0.07848 0.00000 0.07853 4.94537 R13 4.86702 0.01720 0.07883 0.00000 0.07886 4.94588 R14 4.86851 0.01018 0.05000 0.00000 0.05010 4.91861 R15 4.93420 0.01010 0.05324 0.00000 0.05326 4.98747 R16 4.94809 0.02153 0.10128 0.00000 0.10123 5.04932 R17 4.87029 0.01132 0.05587 0.00000 0.05596 4.92625 R18 4.93944 0.02222 0.10258 0.00000 0.10265 5.04209 R19 4.93259 0.01014 0.05836 0.00000 0.05836 4.99094 R20 4.87203 0.01056 0.05939 0.00000 0.05953 4.93156 R21 4.93982 0.02214 0.10334 0.00000 0.10341 5.04324 R22 4.93465 0.00971 0.06246 0.00000 0.06246 4.99711 R23 4.93470 0.01046 0.05425 0.00000 0.05426 4.98896 R24 4.94886 0.02177 0.10279 0.00000 0.10274 5.05160 R25 4.86881 0.01029 0.05060 0.00000 0.05072 4.91952 R26 4.86930 0.00929 0.04611 0.00000 0.04611 4.91541 R27 4.93916 0.02207 0.10325 0.00000 0.10328 5.04244 R28 4.92257 0.01161 0.05654 0.00000 0.05653 4.97910 R29 4.92289 0.01194 0.05719 0.00000 0.05719 4.98007 R30 4.93931 0.02220 0.10356 0.00000 0.10357 5.04288 R31 4.87010 0.00975 0.04771 0.00000 0.04775 4.91785 R32 4.74979 0.01497 0.07130 0.00000 0.07120 4.82100 R33 4.74974 0.01505 0.07116 0.00000 0.07106 4.82080 R34 4.74830 0.01554 0.07234 0.00000 0.07243 4.82074 R35 4.74953 0.01509 0.07115 0.00000 0.07123 4.82076 R36 4.74954 0.01512 0.07116 0.00000 0.07123 4.82077 R37 4.74841 0.01557 0.07256 0.00000 0.07264 4.82106 R38 3.34903 -0.01286 -0.02936 0.00000 -0.02936 3.31967 R39 2.81652 -0.07437 -0.18733 0.00000 -0.18733 2.62919 R40 2.89032 -0.01223 -0.03971 0.00000 -0.03971 2.85062 R41 2.86145 -0.02825 -0.09744 0.00000 -0.09744 2.76401 R42 2.66643 -0.03007 -0.07175 0.00000 -0.07175 2.59468 R43 2.36730 -0.01360 -0.02144 0.00000 -0.02144 2.34586 R44 2.66972 -0.02858 -0.06517 0.00000 -0.06517 2.60455 R45 2.36424 -0.01969 -0.02756 0.00000 -0.02756 2.33668 R46 1.83113 0.01597 0.03399 0.00000 0.03399 1.86512 R47 1.83113 0.01659 0.03400 0.00000 0.03400 1.86514 A1 1.87044 -0.00130 0.02471 0.00000 0.02355 1.89399 A2 1.73064 -0.00454 -0.06463 0.00000 -0.06411 1.66652 A3 1.87700 0.00034 0.03795 0.00000 0.03730 1.91430 A4 1.99123 0.00111 -0.00058 0.00000 -0.00042 1.99081 A5 1.97572 0.00113 -0.00309 0.00000 -0.00341 1.97231 A6 1.99365 0.00213 0.00422 0.00000 0.00447 1.99811 A7 2.17519 0.00225 0.00816 0.00000 0.00800 2.18319 A8 1.91246 -0.00413 -0.01541 0.00000 -0.01512 1.89734 A9 2.18058 0.00191 0.00746 0.00000 0.00732 2.18790 A10 2.17481 0.00229 0.00740 0.00000 0.00724 2.18205 A11 1.91233 -0.00445 -0.01565 0.00000 -0.01537 1.89696 A12 2.18107 0.00218 0.00842 0.00000 0.00830 2.18936 A13 2.17150 0.00222 0.00698 0.00000 0.00684 2.17834 A14 2.17141 0.00217 0.00679 0.00000 0.00662 2.17803 A15 1.92495 -0.00436 -0.01368 0.00000 -0.01337 1.91158 A16 2.07029 0.00519 0.01518 0.00000 0.01495 2.08524 A17 2.03163 -0.00310 -0.01399 0.00000 -0.01381 2.01782 A18 2.15972 -0.00260 -0.00347 0.00000 -0.00354 2.15618 A19 2.02779 -0.00357 -0.02519 0.00000 -0.02479 2.00299 A20 2.06551 0.00579 0.02952 0.00000 0.02902 2.09454 A21 2.16913 -0.00274 -0.00745 0.00000 -0.00756 2.16157 A22 2.02752 -0.00336 -0.02571 0.00000 -0.02529 2.00223 A23 2.06571 0.00534 0.02991 0.00000 0.02946 2.09517 A24 2.16942 -0.00245 -0.00688 0.00000 -0.00701 2.16241 A25 2.16015 -0.00230 -0.00262 0.00000 -0.00271 2.15744 A26 2.07063 0.00536 0.01585 0.00000 0.01563 2.08626 A27 2.03088 -0.00354 -0.01547 0.00000 -0.01526 2.01562 A28 2.04813 -0.00326 -0.01306 0.00000 -0.01287 2.03526 A29 2.06305 0.00523 0.01764 0.00000 0.01731 2.08036 A30 2.15086 -0.00255 -0.00765 0.00000 -0.00771 2.14315 A31 2.15084 -0.00265 -0.00769 0.00000 -0.00774 2.14310 A32 2.06336 0.00560 0.01823 0.00000 0.01788 2.08124 A33 2.04778 -0.00354 -0.01372 0.00000 -0.01353 2.03425 A34 2.23344 0.00794 0.02650 0.00000 0.02637 2.25981 A35 2.23349 0.00826 0.02749 0.00000 0.02751 2.26101 A36 2.23323 0.00815 0.02695 0.00000 0.02694 2.26017 A37 1.99762 0.00998 0.17390 0.00000 0.17390 2.17151 A38 2.09524 -0.00885 0.00168 0.00000 -0.00220 2.09304 A39 2.10479 0.00884 0.02080 0.00000 0.01682 2.12161 A40 2.08124 -0.00039 -0.02633 0.00000 -0.03001 2.05122 A41 2.11895 0.00986 0.04907 0.00000 0.04907 2.16803 A42 2.06805 -0.01409 -0.05271 0.00000 -0.05304 2.01501 A43 2.08457 -0.00558 -0.01965 0.00000 -0.01994 2.06462 A44 2.13041 0.01967 0.07204 0.00000 0.07169 2.20209 A45 2.06795 -0.02378 -0.05288 0.00000 -0.05289 2.01506 A46 2.10072 0.00766 0.01265 0.00000 0.01264 2.11337 A47 2.11451 0.01612 0.04023 0.00000 0.04022 2.15473 A48 1.90986 0.00272 -0.00155 0.00000 -0.00155 1.90831 A49 1.91011 0.00527 -0.00105 0.00000 -0.00105 1.90907 A50 1.40805 0.00285 0.01349 0.00000 0.01279 1.42084 A51 1.71772 -0.00029 -0.00069 0.00000 -0.00074 1.71698 A52 1.80087 -0.00335 -0.00903 0.00000 -0.00915 1.79172 A53 1.67326 -0.00480 -0.01626 0.00000 -0.01621 1.65705 A54 1.91946 -0.00023 0.00377 0.00000 0.00377 1.92323 A55 1.90243 -0.00030 0.00212 0.00000 0.00193 1.90436 A56 1.91713 0.00284 0.00406 0.00000 0.00414 1.92128 A57 1.71776 -0.00027 -0.00062 0.00000 -0.00067 1.71708 A58 1.80044 -0.00337 -0.00992 0.00000 -0.01003 1.79041 A59 1.67330 -0.00461 -0.01615 0.00000 -0.01610 1.65720 A60 1.89980 0.00128 0.00670 0.00000 0.00651 1.90631 A61 1.90131 0.00155 0.00731 0.00000 0.00720 1.90851 A62 1.90089 0.00135 0.00646 0.00000 0.00632 1.90721 A63 1.72313 -0.00038 -0.00344 0.00000 -0.00350 1.71963 A64 1.79615 -0.00336 -0.00894 0.00000 -0.00919 1.78696 A65 1.67999 -0.00484 -0.01636 0.00000 -0.01627 1.66373 A66 1.40765 0.00330 0.01561 0.00000 0.01537 1.42302 A67 1.71877 -0.00003 -0.00171 0.00000 -0.00174 1.71703 A68 1.80542 -0.00360 -0.00899 0.00000 -0.00921 1.79621 A69 1.66506 -0.00490 -0.01745 0.00000 -0.01732 1.64774 A70 1.91891 -0.00017 0.00542 0.00000 0.00522 1.92413 A71 1.91692 -0.00115 0.00148 0.00000 0.00120 1.91812 A72 1.94280 0.00282 0.00893 0.00000 0.00899 1.95179 A73 1.71869 0.00000 -0.00188 0.00000 -0.00191 1.71678 A74 1.80525 -0.00370 -0.00933 0.00000 -0.00955 1.79570 A75 1.66549 -0.00471 -0.01661 0.00000 -0.01649 1.64900 A76 1.40812 0.00343 0.01654 0.00000 0.01637 1.42448 A77 1.90157 -0.00056 0.00041 0.00000 0.00015 1.90173 A78 1.92096 -0.00051 0.00675 0.00000 0.00677 1.92772 A79 1.91793 0.00339 0.00565 0.00000 0.00569 1.92362 A80 1.72303 -0.00018 -0.00362 0.00000 -0.00369 1.71934 A81 1.79635 -0.00328 -0.00857 0.00000 -0.00884 1.78751 A82 1.67975 -0.00504 -0.01684 0.00000 -0.01673 1.66301 D1 1.60456 0.00496 0.04750 0.00000 0.04846 1.65302 D2 -2.60430 0.00372 0.02727 0.00000 0.02764 -2.57666 D3 -0.52496 0.00415 0.01710 0.00000 0.01578 -0.50918 D4 -2.19645 -0.00091 -0.05757 0.00000 -0.05770 -2.25415 D5 1.98403 -0.00407 -0.06616 0.00000 -0.06636 1.91768 D6 2.18957 0.00473 0.00563 0.00000 0.00567 2.19524 D7 0.08687 0.00158 -0.00296 0.00000 -0.00299 0.08388 D8 -0.12992 -0.00068 0.00308 0.00000 0.00290 -0.12703 D9 -2.23263 -0.00384 -0.00552 0.00000 -0.00576 -2.23839 D10 -2.06679 0.00205 0.01405 0.00000 0.01386 -2.05293 D11 2.07288 -0.00061 -0.00166 0.00000 -0.00177 2.07110 D12 -0.08491 -0.00157 0.00595 0.00000 0.00593 -0.07898 D13 -2.22844 -0.00423 -0.00976 0.00000 -0.00970 -2.23814 D14 2.22603 0.00342 0.00501 0.00000 0.00495 2.23098 D15 0.08251 0.00076 -0.01070 0.00000 -0.01068 0.07183 D16 -1.98676 0.00323 0.06059 0.00000 0.06079 -1.92597 D17 2.19235 -0.00027 0.04928 0.00000 0.04948 2.24183 D18 2.23370 0.00395 0.00764 0.00000 0.00784 2.24155 D19 0.12963 0.00044 -0.00367 0.00000 -0.00347 0.12616 D20 -0.08462 -0.00098 0.00741 0.00000 0.00744 -0.07718 D21 -2.18870 -0.00449 -0.00390 0.00000 -0.00387 -2.19257 D22 -1.58673 0.00249 0.00824 0.00000 0.00824 -1.57849 D23 0.12537 -0.00300 -0.01061 0.00000 -0.01049 0.11488 D24 1.37724 0.00274 0.00993 0.00000 0.00988 1.38712 D25 3.08934 -0.00276 -0.00892 0.00000 -0.00885 3.08048 D26 0.44025 -0.00200 -0.00847 0.00000 -0.00845 0.43180 D27 2.51082 0.00126 0.00728 0.00000 0.00728 2.51810 D28 -2.49684 -0.00171 -0.00819 0.00000 -0.00819 -2.50503 D29 -0.42627 0.00155 0.00756 0.00000 0.00753 -0.41873 D30 -1.38229 -0.00273 -0.00973 0.00000 -0.00955 -1.39184 D31 -3.10170 0.00319 0.01044 0.00000 0.01042 -3.09128 D32 1.58100 -0.00244 -0.00797 0.00000 -0.00783 1.57317 D33 -0.13841 0.00348 0.01221 0.00000 0.01214 -0.12627 D34 1.58642 -0.00266 -0.00886 0.00000 -0.00887 1.57756 D35 -0.12570 0.00303 0.00996 0.00000 0.00984 -0.11586 D36 -1.37749 -0.00294 -0.01043 0.00000 -0.01039 -1.38788 D37 -3.08961 0.00276 0.00839 0.00000 0.00832 -3.08130 D38 -0.43999 0.00198 0.00898 0.00000 0.00896 -0.43103 D39 -2.51083 -0.00141 -0.00731 0.00000 -0.00730 -2.51813 D40 2.49696 0.00165 0.00840 0.00000 0.00841 2.50536 D41 0.42612 -0.00174 -0.00788 0.00000 -0.00785 0.41826 D42 1.38228 0.00284 0.00971 0.00000 0.00954 1.39182 D43 3.10194 -0.00295 -0.00998 0.00000 -0.00996 3.09198 D44 -1.58085 0.00255 0.00828 0.00000 0.00816 -1.57269 D45 0.13880 -0.00323 -0.01141 0.00000 -0.01134 0.12746 D46 -2.50309 -0.00146 -0.00777 0.00000 -0.00775 -2.51084 D47 -0.43320 0.00176 0.00815 0.00000 0.00810 -0.42509 D48 0.43293 -0.00179 -0.00864 0.00000 -0.00860 0.42433 D49 2.50283 0.00143 0.00728 0.00000 0.00724 2.51007 D50 1.58007 -0.00260 -0.00909 0.00000 -0.00894 1.57113 D51 -0.12460 0.00318 0.01126 0.00000 0.01120 -0.11340 D52 -1.38100 -0.00288 -0.01011 0.00000 -0.00991 -1.39091 D53 -3.08567 0.00290 0.01024 0.00000 0.01024 -3.07543 D54 -1.58007 0.00259 0.00908 0.00000 0.00893 -1.57114 D55 0.12500 -0.00301 -0.01050 0.00000 -0.01045 0.11455 D56 1.38101 0.00287 0.01012 0.00000 0.00992 1.39093 D57 3.08608 -0.00272 -0.00946 0.00000 -0.00946 3.07662 D58 -1.46467 0.00651 0.02289 0.00000 0.02314 -1.44153 D59 1.46381 0.00365 0.01111 0.00000 0.01120 1.47501 D60 0.94517 -0.00228 -0.01476 0.00000 -0.01507 0.93010 D61 3.05110 -0.00117 -0.00278 0.00000 -0.00312 3.04799 D62 -1.96658 0.00077 -0.00096 0.00000 -0.00108 -1.96766 D63 0.13935 0.00188 0.01102 0.00000 0.01088 0.15023 D64 -2.39358 0.00350 0.01423 0.00000 0.01409 -2.37949 D65 -0.57589 -0.00083 0.00172 0.00000 0.00151 -0.57438 D66 0.52284 0.00152 0.00411 0.00000 0.00402 0.52686 D67 2.34053 -0.00281 -0.00840 0.00000 -0.00855 2.33198 D68 -1.48332 -0.00342 -0.02065 0.00000 -0.02079 -1.50411 D69 1.45025 -0.00635 -0.03739 0.00000 -0.03789 1.41236 D70 2.39998 -0.00356 -0.01413 0.00000 -0.01397 2.38601 D71 0.58006 0.00075 -0.00099 0.00000 -0.00082 0.57924 D72 -0.51982 -0.00156 -0.00076 0.00000 -0.00085 -0.52068 D73 -2.33974 0.00275 0.01238 0.00000 0.01229 -2.32744 D74 -0.96280 0.00252 0.01570 0.00000 0.01632 -0.94648 D75 -3.05699 0.00139 0.00744 0.00000 0.00818 -3.04881 D76 1.95257 -0.00064 -0.00419 0.00000 -0.00402 1.94855 D77 -0.14162 -0.00177 -0.01245 0.00000 -0.01216 -0.15378 D78 1.48340 0.00377 0.02082 0.00000 0.02100 1.50439 D79 -1.45130 0.00641 0.03530 0.00000 0.03581 -1.41549 D80 -2.40048 0.00327 0.01311 0.00000 0.01296 -2.38752 D81 -0.58013 -0.00106 0.00085 0.00000 0.00068 -0.57945 D82 0.52051 0.00146 0.00212 0.00000 0.00218 0.52269 D83 2.34085 -0.00286 -0.01015 0.00000 -0.01009 2.33076 D84 0.96358 -0.00200 -0.01414 0.00000 -0.01470 0.94888 D85 3.05738 -0.00073 -0.00665 0.00000 -0.00729 3.05009 D86 -1.95295 0.00088 0.00343 0.00000 0.00326 -1.94969 D87 0.14085 0.00215 0.01092 0.00000 0.01067 0.15152 D88 1.96519 -0.00094 -0.00180 0.00000 -0.00166 1.96352 D89 -0.13895 -0.00221 -0.01021 0.00000 -0.01009 -0.14903 D90 -0.94659 0.00199 0.01194 0.00000 0.01226 -0.93433 D91 -3.05072 0.00072 0.00353 0.00000 0.00384 -3.04688 D92 -0.52289 -0.00148 -0.00421 0.00000 -0.00410 -0.52699 D93 -2.34043 0.00291 0.00857 0.00000 0.00873 -2.33171 D94 2.39368 -0.00328 -0.01402 0.00000 -0.01384 2.37984 D95 0.57613 0.00112 -0.00124 0.00000 -0.00101 0.57512 D96 1.46464 -0.00643 -0.02294 0.00000 -0.02321 1.44143 D97 -1.46400 -0.00378 -0.01149 0.00000 -0.01163 -1.47563 D98 1.48187 0.00332 0.01044 0.00000 0.01045 1.49232 D99 -1.44749 0.00654 0.02688 0.00000 0.02714 -1.42035 D100 -2.40408 0.00403 0.01645 0.00000 0.01635 -2.38773 D101 -0.58041 -0.00052 0.00389 0.00000 0.00372 -0.57668 D102 0.51371 0.00165 0.00224 0.00000 0.00225 0.51596 D103 2.33739 -0.00290 -0.01033 0.00000 -0.01038 2.32701 D104 0.93384 -0.00191 -0.01827 0.00000 -0.01859 0.91525 D105 3.06204 -0.00159 -0.00678 0.00000 -0.00728 3.05476 D106 -1.98216 0.00152 -0.00036 0.00000 -0.00042 -1.98258 D107 0.14605 0.00184 0.01113 0.00000 0.01089 0.15693 D108 1.98338 -0.00097 0.00278 0.00000 0.00281 1.98620 D109 -0.14598 -0.00186 -0.01099 0.00000 -0.01076 -0.15673 D110 -0.93228 0.00249 0.02134 0.00000 0.02163 -0.91065 D111 -3.06164 0.00160 0.00756 0.00000 0.00806 -3.05358 D112 -0.51380 -0.00163 -0.00241 0.00000 -0.00242 -0.51622 D113 -2.33737 0.00299 0.01038 0.00000 0.01043 -2.32694 D114 2.40374 -0.00396 -0.01712 0.00000 -0.01698 2.38676 D115 0.58018 0.00065 -0.00433 0.00000 -0.00414 0.57604 D116 1.44813 -0.00630 -0.02562 0.00000 -0.02591 1.42222 D117 -1.48095 -0.00307 -0.00863 0.00000 -0.00868 -1.48963 D118 0.99199 -0.00436 -0.02104 0.00000 -0.02099 0.97100 D119 -0.75495 -0.00234 -0.01474 0.00000 -0.01494 -0.76989 D120 -0.99170 0.00435 0.02163 0.00000 0.02156 -0.97014 D121 0.75523 0.00240 0.01530 0.00000 0.01550 0.77072 D122 -0.99039 0.00418 0.02273 0.00000 0.02271 -0.96768 D123 0.75618 0.00244 0.01507 0.00000 0.01535 0.77152 D124 0.99483 -0.00429 -0.02320 0.00000 -0.02319 0.97164 D125 -0.75859 -0.00232 -0.01375 0.00000 -0.01399 -0.77258 D126 -0.99497 0.00427 0.02294 0.00000 0.02292 -0.97205 D127 0.75858 0.00213 0.01374 0.00000 0.01398 0.77256 D128 0.99023 -0.00433 -0.02306 0.00000 -0.02305 0.96718 D129 -0.75634 -0.00253 -0.01540 0.00000 -0.01569 -0.77203 D130 -1.61818 0.00402 -0.09463 0.00000 -0.09589 -1.71407 D131 1.59052 0.01107 0.03958 0.00000 0.04084 1.63136 D132 1.61132 0.00803 0.08086 0.00000 0.07944 1.69076 D133 -1.59648 0.00144 -0.05153 0.00000 -0.05011 -1.64659 D134 -1.60890 -0.00390 -0.07616 0.00000 -0.07586 -1.68475 D135 1.53510 -0.00424 -0.07134 0.00000 -0.07108 1.46401 D136 1.59927 0.00342 0.05698 0.00000 0.05672 1.65599 D137 -1.53992 0.00308 0.06180 0.00000 0.06150 -1.47842 D138 -1.59823 0.00089 -0.05500 0.00000 -0.05411 -1.65234 D139 1.56205 0.00055 -0.01762 0.00000 -0.01851 1.54354 D140 -2.63537 -0.00898 -0.03478 0.00000 -0.03398 -2.66935 D141 0.48702 -0.00893 -0.07320 0.00000 -0.07400 0.41302 D142 -2.63634 -0.00710 -0.03669 0.00000 -0.03664 -2.67298 D143 0.50283 -0.00677 -0.04154 0.00000 -0.04159 0.46125 Item Value Threshold Converged? Maximum Force 0.074370 0.000450 NO RMS Force 0.009313 0.000300 NO Maximum Displacement 1.751669 0.001800 NO RMS Displacement 0.301532 0.001200 NO Predicted change in Energy=-4.422759D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.789850 -0.452751 2.626947 2 48 0 -1.601057 0.229726 -3.229246 3 48 0 2.324212 1.783786 -1.928371 4 48 0 1.703882 -2.571877 -2.346554 5 48 0 -3.521098 -1.939360 -0.464428 6 48 0 -2.905934 2.331190 -0.087157 7 48 0 0.117618 3.525515 0.915414 8 48 0 3.345852 0.781459 1.812691 9 48 0 2.896675 -2.569829 1.471943 10 48 0 -0.982102 -4.106786 0.189741 11 48 0 -0.827860 4.158456 -2.760069 12 48 0 -1.981697 -3.768822 -3.495269 13 48 0 5.187327 -0.926506 -1.121808 14 16 0 -1.367976 -0.983813 5.094942 15 6 0 -2.768530 -0.350153 5.945178 16 6 0 -2.633472 0.757723 6.775901 17 6 0 -2.930419 2.131207 6.370045 18 6 0 -4.065511 -1.117556 6.011866 19 8 0 -5.012909 -0.762109 5.076064 20 8 0 -1.856387 2.858951 5.920497 21 1 0 -5.912497 -0.961863 5.429564 22 1 0 -2.020070 3.818666 6.082664 23 8 0 -4.244513 -1.996049 6.863440 24 8 0 -4.090334 2.549498 6.513712 25 34 0 -2.280941 4.516678 1.189063 26 34 0 1.321823 4.136739 -1.386456 27 34 0 0.975242 1.656148 2.577516 28 34 0 -2.778298 2.514224 -2.745971 29 34 0 1.079028 -0.142012 -3.370930 30 34 0 4.491710 1.449905 -0.508117 31 34 0 4.442410 -1.217958 3.068500 32 34 0 3.859644 -3.098959 -0.959675 33 34 0 0.356299 -2.878786 2.099119 34 34 0 0.060702 -4.604809 -2.215637 35 34 0 -3.559059 -4.386587 0.421180 36 34 0 -3.098017 0.045772 1.222555 37 34 0 -3.388134 -1.673875 -3.119867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.951372 0.000000 3 Cd 5.954024 4.417592 0.000000 4 Cd 5.953579 4.421623 4.419444 0.000000 5 Cd 4.384783 4.004461 7.083262 5.589534 0.000000 6 Cd 4.426567 3.998946 5.571727 7.098967 4.331092 7 Cd 4.424866 5.567250 3.998723 7.094706 6.708881 8 Cd 4.392075 7.085016 4.005491 5.589298 7.729368 9 Cd 4.405283 7.082957 5.553720 4.000459 6.733114 10 Cd 4.396465 5.556790 7.079333 4.000406 3.401789 11 Cd 7.091165 4.031485 4.033154 7.202645 7.050309 12 Cd 7.063877 4.025424 7.199130 4.041746 3.860399 13 Cd 7.071368 7.201411 4.024134 4.042479 8.791739 14 S 2.589837 8.415409 8.403498 8.205737 6.037848 15 C 3.864758 9.266569 9.616781 9.679429 6.646427 16 C 4.698724 10.072121 10.069547 10.635697 7.777179 17 C 5.026893 9.875688 9.828303 10.935028 7.976744 18 C 4.757057 9.658511 10.596872 10.259831 6.550888 19 O 4.891635 9.033418 10.458347 10.172796 5.857343 20 O 4.790859 9.523434 8.957572 10.512541 8.158573 21 H 5.861345 9.745942 11.380736 11.003153 6.435327 22 H 5.630313 9.988380 9.337569 11.214213 8.847168 23 O 5.680171 10.667907 11.607379 10.979024 7.363708 24 O 5.917231 10.320032 10.630215 11.760345 8.316749 25 Se 5.383872 6.193678 6.196331 8.867187 6.778824 26 Se 6.452130 5.215731 2.614353 6.787730 7.824513 27 Se 2.750536 6.510798 4.705213 6.530971 6.511389 28 Se 6.451753 2.615030 5.218967 6.791016 5.058814 29 Se 6.289976 2.709450 2.709273 2.709987 5.730564 30 Se 6.429899 6.783450 2.612785 5.227481 8.700236 31 Se 5.306323 8.847649 6.202093 6.217350 8.741823 32 Se 6.440813 6.786042 5.209331 2.616975 7.487676 33 Se 2.734576 6.471906 6.467838 4.655554 4.742204 34 Se 6.435344 5.211677 6.783815 2.617249 4.795898 35 Se 5.292352 6.202397 8.843459 6.217079 2.602818 36 Se 2.747449 4.700346 6.507656 6.530609 2.639254 37 Se 6.424025 2.613294 6.782771 5.228102 2.671987 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.401974 0.000000 8 Cd 6.715349 4.330871 0.000000 9 Cd 7.753776 6.722060 3.398382 0.000000 10 Cd 6.724978 7.745192 6.727562 4.364767 0.000000 11 Cd 3.847304 3.847561 7.052242 8.777921 8.777209 12 Cd 7.048374 8.778872 8.789896 7.064650 3.833107 13 Cd 8.785439 7.047887 3.862572 3.830814 7.063724 14 S 6.341034 6.325305 6.009120 5.816255 5.827766 15 C 6.602844 6.974896 7.466167 7.551910 7.101314 16 C 7.046389 7.040914 7.770864 8.353867 8.352722 17 C 6.460345 6.402157 7.872920 8.946852 8.994701 18 C 7.101869 8.064148 8.727407 8.437537 7.234641 19 O 6.377044 7.875089 9.105003 8.878009 7.163128 20 O 6.121436 5.421425 6.946461 8.476607 9.062418 21 H 7.093506 8.767918 10.091479 9.790292 7.852074 22 H 6.408123 5.599653 7.500027 9.286872 9.930594 23 O 8.296240 9.213841 9.530910 8.966272 7.722486 24 O 6.709838 7.071096 8.973428 10.022237 9.693287 25 Se 2.606858 2.609669 6.782446 8.781019 8.777798 26 Se 4.777249 2.668766 5.058571 7.458461 8.703342 27 Se 4.756016 2.644359 2.640044 4.772115 6.537895 28 Se 2.668161 4.776482 7.828735 8.708829 7.462070 29 Se 5.725365 5.722571 5.732471 5.714154 5.713674 30 Se 7.461836 5.046512 2.673193 4.756367 7.831120 31 Se 8.749445 6.770535 2.603299 2.601124 6.786598 32 Se 8.718994 7.835967 4.796628 2.668343 5.077340 33 Se 6.524248 6.517146 4.734645 2.634827 2.635342 34 Se 7.838331 8.712571 7.485421 5.077611 2.668579 35 Se 6.768567 8.738626 8.736292 6.788314 2.602414 36 Se 2.641094 4.747973 6.512522 6.545219 4.773629 37 Se 5.046820 7.457040 8.700883 7.834939 4.760415 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.044475 0.000000 13 Cd 8.045074 8.068889 0.000000 14 S 9.404034 9.051224 9.034559 0.000000 15 C 9.993752 10.071169 10.656928 1.756695 0.000000 16 C 10.283966 11.243280 11.241678 2.731310 1.391306 17 C 9.585900 11.534072 11.461905 3.710857 2.522670 18 C 10.736178 10.087472 11.685068 2.852251 1.508481 19 O 10.155371 9.575819 11.936727 3.651718 2.441783 20 O 8.837353 11.515195 10.655404 3.960671 3.336309 21 H 10.915186 10.148046 12.889057 4.556877 3.244160 22 H 8.929208 12.219175 11.241336 4.946173 4.237705 23 O 11.923229 10.750159 12.404342 3.525149 2.393889 24 O 9.961701 12.022778 12.508347 4.680644 3.237031 25 Se 4.223200 9.522710 9.525933 6.807701 6.822346 26 Se 2.551162 8.823731 6.375626 8.686978 9.519246 27 Se 6.164620 8.663285 6.172257 4.335608 5.420537 28 Se 2.551060 6.377514 8.827667 8.700873 9.151001 29 Se 4.743775 4.747340 4.748905 8.852539 10.081512 30 Se 6.380076 8.835337 2.551044 8.464819 9.879084 31 Se 9.521229 9.532005 4.265973 6.158074 7.811915 32 Se 8.825202 6.403063 2.551192 8.274070 9.958194 33 Se 8.633465 6.128260 6.125732 3.941954 5.563336 34 Se 8.825008 2.551024 6.403800 8.282349 9.628373 35 Se 9.518274 4.267116 9.531644 6.182538 6.887110 36 Se 6.158658 6.168886 8.665349 4.364455 4.750630 37 Se 6.379697 2.551038 8.836817 8.487657 9.182112 16 17 18 19 20 16 C 0.000000 17 C 1.462653 0.000000 18 C 2.480153 3.459940 0.000000 19 O 3.295612 3.792417 1.378270 0.000000 20 O 2.398069 1.373044 4.549855 4.877373 0.000000 21 H 3.939747 4.398224 1.942851 0.986976 5.593895 22 H 3.197845 1.938774 5.343700 5.563617 0.986987 23 O 3.191611 4.359418 1.236516 2.303857 5.492114 24 O 2.324144 1.241374 3.701317 3.726220 2.331991 25 Se 6.742905 5.740633 7.628152 7.101972 5.031378 26 Se 9.679162 9.070117 10.553016 10.290369 8.070026 27 Se 5.608602 5.464718 6.700551 6.924497 4.543168 28 Se 9.683610 9.125326 9.567990 8.769952 8.722179 29 Se 10.842065 10.776353 10.744991 10.433020 10.195737 30 Se 10.212945 10.142055 11.060201 11.243391 9.143895 31 Se 8.228988 8.745040 9.003234 9.676837 8.026825 32 Se 10.810814 11.277606 10.739480 10.982404 10.747393 33 Se 6.635904 7.358217 6.161487 6.493914 7.240202 34 Se 10.810324 11.315240 9.842681 9.678676 11.206231 35 Se 8.228191 8.846797 6.496062 6.076056 9.254155 36 Se 5.618036 5.556418 5.022636 4.378243 5.614826 37 Se 10.218043 10.234578 9.173705 8.405027 10.228437 21 22 23 24 25 21 H 0.000000 22 H 6.199273 0.000000 23 O 2.430579 6.274446 0.000000 24 O 4.101867 2.466289 4.561587 0.000000 25 Se 7.822049 4.950011 8.858317 5.957817 0.000000 26 Se 11.170910 8.188844 11.689994 9.706875 4.444948 27 Se 7.901209 5.092587 7.678120 6.477018 4.551171 28 Se 9.420496 8.956633 10.716022 9.352240 4.443161 29 Se 11.269528 10.708026 11.684172 11.474871 7.333916 30 Se 12.219664 9.563090 11.938846 11.143009 7.625898 31 Se 10.623762 8.730202 9.511552 9.943386 9.034478 32 Se 11.869469 11.489957 11.317902 12.286526 10.016077 33 Se 7.352840 8.146878 6.681725 8.290201 7.904184 34 Se 10.363362 12.006097 10.381241 12.025670 10.013830 35 Se 6.507788 10.086975 6.905594 9.247187 9.027256 36 Se 5.160964 6.246388 6.107624 5.937144 4.545078 37 Se 8.942714 10.803989 10.025148 10.542097 7.623365 26 27 28 29 30 26 Se 0.000000 27 Se 4.688979 0.000000 28 Se 4.614307 6.569998 0.000000 29 Se 4.722796 6.215157 4.724948 0.000000 30 Se 4.247204 4.682864 7.680741 4.730360 0.000000 31 Se 7.632659 4.530211 9.993792 7.344131 4.462299 32 Se 7.679714 6.591096 8.874737 4.721177 4.614713 33 Se 7.892975 4.601911 7.898427 6.159034 6.529691 34 Se 8.870887 7.937902 7.682565 4.721043 7.694740 35 Se 9.986873 7.856483 7.632930 7.342231 9.987147 36 Se 6.563378 4.584830 4.684514 6.211527 7.910168 37 Se 7.677998 7.911276 4.248749 4.729183 8.869678 31 32 33 34 35 31 Se 0.000000 32 Se 4.483745 0.000000 33 Se 4.516011 4.655977 0.000000 34 Se 7.654556 4.275159 4.656571 0.000000 35 Se 9.004000 7.655188 4.518736 4.483648 0.000000 36 Se 7.865276 7.941064 4.610174 6.589884 4.527755 37 Se 9.991055 7.695946 6.535320 4.615461 4.463971 36 37 36 Se 0.000000 37 Se 4.679528 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.431066 0.169778 2.424412 2 48 0 0.403287 1.030048 -3.374074 3 48 0 -1.491035 -2.682121 -1.908993 4 48 0 -3.321035 1.236529 -0.999722 5 48 0 1.794600 3.429457 -0.485684 6 48 0 3.572054 -0.411353 -1.406117 7 48 0 2.111714 -3.268650 -0.276212 8 48 0 -1.517849 -3.066603 2.077912 9 48 0 -2.954737 -0.064659 2.765435 10 48 0 -1.082381 3.604063 1.321154 11 48 0 1.915754 -2.642101 -4.067354 12 48 0 -1.386190 4.499929 -2.393390 13 48 0 -4.844763 -2.282725 0.278847 14 16 0 2.473473 0.531335 4.767470 15 6 0 4.195804 0.691164 5.074079 16 6 0 4.928421 -0.408966 5.508495 17 6 0 5.711971 -1.275084 4.628017 18 6 0 4.865435 2.041630 5.131970 19 8 0 5.474296 2.451418 3.965355 20 8 0 5.068004 -2.404027 4.185249 21 1 0 6.210767 3.071896 4.181547 22 1 0 5.733982 -3.106076 3.990972 23 8 0 4.861008 2.712466 6.170686 24 8 0 6.892356 -0.967146 4.398073 25 34 0 4.607676 -2.729355 -0.814454 26 34 0 0.669033 -4.081079 -2.369281 27 34 0 1.066539 -2.528893 2.037444 28 34 0 2.647885 -0.204058 -3.900515 29 34 0 -1.961109 -0.189284 -2.860285 30 34 0 -2.892050 -3.888365 -0.062705 31 34 0 -2.957670 -2.294495 4.104715 32 34 0 -4.820859 0.197416 0.876266 33 34 0 -0.874958 1.542484 2.949617 34 34 0 -2.987357 3.791074 -0.538258 35 34 0 0.904966 5.272469 1.122582 36 34 0 3.031685 1.322217 0.511724 37 34 0 0.908608 3.566990 -3.002750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0144259 0.0141179 0.0129308 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4040.0385015157 Hartrees. Warning! Se atom 26 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 32 may be hypervalent but has no d functions. Warning! Se atom 33 may be hypervalent but has no d functions. Warning! Se atom 34 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. Warning! Se atom 37 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14416 LenP2D= 37449. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.20982669 A.U. after 23 cycles Convg = 0.8995D-08 -V/T = 2.1785 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14416 LenP2D= 37449. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.003739662 0.006940376 -0.021859294 2 48 0.011074715 -0.001172816 -0.001173137 3 48 -0.004932433 -0.007607417 -0.006493140 4 48 -0.002315441 0.009727990 -0.004521679 5 48 -0.005086170 -0.003269418 0.014357657 6 48 -0.004369892 0.001684711 0.015397961 7 48 -0.006733788 0.000497228 0.014760149 8 48 -0.002625479 -0.002065528 0.015180290 9 48 -0.000872516 0.000046918 0.015418178 10 48 -0.007720496 -0.002518057 0.013366537 11 48 -0.003025039 0.002792141 0.005993692 12 48 -0.003731373 -0.002429763 0.005130654 13 48 0.000968911 -0.000513899 0.006764258 14 16 -0.000350416 -0.002988247 0.024520391 15 6 -0.004707498 0.009862173 0.010559222 16 6 0.005117365 -0.014676707 -0.037828439 17 6 0.008391023 0.003640348 0.008015806 18 6 -0.009069464 -0.015018311 0.003548575 19 8 0.006900838 0.012305578 0.009268997 20 8 -0.005054495 -0.001751882 0.012234908 21 1 -0.000534801 -0.005965824 -0.007503646 22 1 0.001923435 0.002326581 -0.009782061 23 8 -0.000162190 0.002836885 0.001364211 24 8 -0.005432750 0.002950554 0.002919700 25 34 -0.001155659 0.007343624 -0.003585827 26 34 0.016563150 0.015805327 -0.009151549 27 34 0.001076814 0.002630679 0.001217916 28 34 -0.014664651 0.003276114 -0.019631461 29 34 0.000808439 0.000004178 -0.002775632 30 34 0.015976312 0.016191794 -0.008929016 31 34 0.008597877 -0.001187731 -0.001100342 32 34 0.010636726 -0.018381753 -0.012518407 33 34 0.000341315 -0.002557228 0.002857529 34 34 0.011805931 -0.017842122 -0.011999901 35 34 -0.003627953 -0.006008211 -0.005094776 36 34 -0.003032876 0.001043551 0.000158025 37 34 -0.014717132 0.004048165 -0.019086350 ------------------------------------------------------------------- Cartesian Forces: Max 0.037828439 RMS 0.009553543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027956690 RMS 0.005385288 Search for a local minimum. Step number 3 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.575 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.95968. Iteration 1 RMS(Cart)= 0.26063623 RMS(Int)= 0.00923796 Iteration 2 RMS(Cart)= 0.02519059 RMS(Int)= 0.00064512 Iteration 3 RMS(Cart)= 0.00039985 RMS(Int)= 0.00063814 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00063814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.89408 0.01850 0.20534 0.00000 0.20534 5.09942 R2 5.19776 0.00797 0.07501 0.00000 0.07496 5.27272 R3 5.16760 0.00792 0.05778 0.00000 0.05752 5.22512 R4 5.19193 0.00774 0.07127 0.00000 0.07116 5.26308 R5 4.94169 0.01074 0.07876 0.00000 0.07878 5.02047 R6 5.12012 0.00569 0.04317 0.00000 0.04299 5.16311 R7 4.93841 0.01087 0.07270 0.00000 0.07268 5.01109 R8 4.94041 0.01073 0.07794 0.00000 0.07795 5.01836 R9 5.11978 0.00571 0.04295 0.00000 0.04275 5.16254 R10 4.93745 0.01080 0.07209 0.00000 0.07207 5.00952 R11 5.12113 0.00586 0.04652 0.00000 0.04640 5.16753 R12 4.94537 0.01066 0.07536 0.00000 0.07542 5.02079 R13 4.94588 0.01062 0.07568 0.00000 0.07572 5.02160 R14 4.91861 0.00506 0.04808 0.00000 0.04820 4.96682 R15 4.98747 0.00619 0.05112 0.00000 0.05114 5.03861 R16 5.04932 0.01430 0.09715 0.00000 0.09709 5.14642 R17 4.92625 0.00501 0.05371 0.00000 0.05382 4.98007 R18 5.04209 0.01465 0.09851 0.00000 0.09860 5.14069 R19 4.99094 0.00559 0.05600 0.00000 0.05599 5.04694 R20 4.93156 0.00454 0.05713 0.00000 0.05730 4.98886 R21 5.04324 0.01454 0.09925 0.00000 0.09933 5.14256 R22 4.99711 0.00508 0.05995 0.00000 0.05995 5.05706 R23 4.98896 0.00625 0.05207 0.00000 0.05209 5.04105 R24 5.05160 0.01433 0.09860 0.00000 0.09854 5.15015 R25 4.91952 0.00513 0.04867 0.00000 0.04881 4.96833 R26 4.91541 0.00463 0.04425 0.00000 0.04427 4.95968 R27 5.04244 0.01438 0.09911 0.00000 0.09914 5.14157 R28 4.97910 0.00715 0.05425 0.00000 0.05423 5.03333 R29 4.98007 0.00718 0.05488 0.00000 0.05487 5.03495 R30 5.04288 0.01440 0.09939 0.00000 0.09941 5.14229 R31 4.91785 0.00473 0.04583 0.00000 0.04588 4.96373 R32 4.82100 0.00816 0.06833 0.00000 0.06821 4.88921 R33 4.82080 0.00824 0.06820 0.00000 0.06808 4.88888 R34 4.82074 0.00850 0.06951 0.00000 0.06963 4.89037 R35 4.82076 0.00820 0.06836 0.00000 0.06847 4.88923 R36 4.82077 0.00817 0.06836 0.00000 0.06845 4.88923 R37 4.82106 0.00850 0.06972 0.00000 0.06982 4.89088 R38 3.31967 -0.00266 -0.02818 0.00000 -0.02818 3.29149 R39 2.62919 -0.02009 -0.17978 0.00000 -0.17978 2.44941 R40 2.85062 0.00572 -0.03811 0.00000 -0.03811 2.81251 R41 2.76401 0.00305 -0.09351 0.00000 -0.09351 2.67050 R42 2.59468 -0.00294 -0.06886 0.00000 -0.06886 2.52582 R43 2.34586 0.00641 -0.02057 0.00000 -0.02057 2.32528 R44 2.60455 -0.00395 -0.06254 0.00000 -0.06254 2.54201 R45 2.33668 -0.00105 -0.02645 0.00000 -0.02645 2.31023 R46 1.86512 -0.00099 0.03262 0.00000 0.03262 1.89773 R47 1.86514 0.00034 0.03263 0.00000 0.03263 1.89777 A1 1.89399 -0.00168 0.02260 0.00000 0.02111 1.91510 A2 1.66652 -0.00267 -0.06153 0.00000 -0.06083 1.60569 A3 1.91430 -0.00219 0.03579 0.00000 0.03491 1.94921 A4 1.99081 0.00164 -0.00040 0.00000 -0.00019 1.99062 A5 1.97231 0.00162 -0.00327 0.00000 -0.00366 1.96865 A6 1.99811 0.00202 0.00429 0.00000 0.00461 2.00272 A7 2.18319 0.00175 0.00768 0.00000 0.00749 2.19067 A8 1.89734 -0.00319 -0.01451 0.00000 -0.01415 1.88318 A9 2.18790 0.00148 0.00703 0.00000 0.00686 2.19476 A10 2.18205 0.00178 0.00695 0.00000 0.00675 2.18880 A11 1.89696 -0.00334 -0.01475 0.00000 -0.01441 1.88255 A12 2.18936 0.00159 0.00796 0.00000 0.00781 2.19718 A13 2.17834 0.00176 0.00656 0.00000 0.00638 2.18472 A14 2.17803 0.00167 0.00635 0.00000 0.00615 2.18418 A15 1.91158 -0.00338 -0.01283 0.00000 -0.01245 1.89914 A16 2.08524 0.00525 0.01435 0.00000 0.01405 2.09929 A17 2.01782 -0.00299 -0.01325 0.00000 -0.01302 2.00481 A18 2.15618 -0.00271 -0.00339 0.00000 -0.00347 2.15271 A19 2.00299 -0.00274 -0.02379 0.00000 -0.02328 1.97971 A20 2.09454 0.00493 0.02785 0.00000 0.02721 2.12175 A21 2.16157 -0.00263 -0.00726 0.00000 -0.00739 2.15418 A22 2.00223 -0.00274 -0.02427 0.00000 -0.02372 1.97851 A23 2.09517 0.00483 0.02827 0.00000 0.02769 2.12286 A24 2.16241 -0.00248 -0.00673 0.00000 -0.00688 2.15553 A25 2.15744 -0.00264 -0.00260 0.00000 -0.00272 2.15472 A26 2.08626 0.00536 0.01500 0.00000 0.01473 2.10099 A27 2.01562 -0.00315 -0.01465 0.00000 -0.01439 2.00123 A28 2.03526 -0.00294 -0.01235 0.00000 -0.01210 2.02316 A29 2.08036 0.00517 0.01661 0.00000 0.01618 2.09653 A30 2.14315 -0.00273 -0.00740 0.00000 -0.00747 2.13568 A31 2.14310 -0.00275 -0.00743 0.00000 -0.00749 2.13561 A32 2.08124 0.00528 0.01716 0.00000 0.01672 2.09796 A33 2.03425 -0.00301 -0.01298 0.00000 -0.01275 2.02151 A34 2.25981 0.00836 0.02531 0.00000 0.02515 2.28496 A35 2.26101 0.00845 0.02640 0.00000 0.02643 2.28744 A36 2.26017 0.00846 0.02586 0.00000 0.02586 2.28603 A37 2.17151 -0.01172 0.16689 0.00000 0.16689 2.33840 A38 2.09304 -0.01695 -0.00211 0.00000 -0.00703 2.08601 A39 2.12161 0.00505 0.01614 0.00000 0.01102 2.13262 A40 2.05122 0.01208 -0.02880 0.00000 -0.03334 2.01788 A41 2.16803 0.02796 0.04709 0.00000 0.04709 2.21512 A42 2.01501 -0.00188 -0.05090 0.00000 -0.05131 1.96371 A43 2.06462 0.00127 -0.01914 0.00000 -0.01949 2.04513 A44 2.20209 0.00082 0.06880 0.00000 0.06829 2.27039 A45 2.01506 -0.01611 -0.05076 0.00000 -0.05076 1.96430 A46 2.11337 0.00713 0.01213 0.00000 0.01213 2.12550 A47 2.15473 0.00899 0.03860 0.00000 0.03859 2.19333 A48 1.90831 0.00840 -0.00149 0.00000 -0.00149 1.90682 A49 1.90907 0.01153 -0.00100 0.00000 -0.00100 1.90806 A50 1.42084 0.00245 0.01227 0.00000 0.01137 1.43221 A51 1.71698 -0.00023 -0.00071 0.00000 -0.00078 1.71620 A52 1.79172 -0.00309 -0.00878 0.00000 -0.00892 1.78280 A53 1.65705 -0.00496 -0.01556 0.00000 -0.01549 1.64156 A54 1.92323 -0.00083 0.00362 0.00000 0.00363 1.92687 A55 1.90436 -0.00075 0.00185 0.00000 0.00161 1.90597 A56 1.92128 0.00302 0.00398 0.00000 0.00409 1.92536 A57 1.71708 -0.00019 -0.00065 0.00000 -0.00072 1.71637 A58 1.79041 -0.00307 -0.00963 0.00000 -0.00976 1.78064 A59 1.65720 -0.00495 -0.01545 0.00000 -0.01539 1.64181 A60 1.90631 0.00108 0.00624 0.00000 0.00600 1.91231 A61 1.90851 0.00129 0.00691 0.00000 0.00678 1.91528 A62 1.90721 0.00117 0.00607 0.00000 0.00591 1.91311 A63 1.71963 -0.00014 -0.00336 0.00000 -0.00343 1.71620 A64 1.78696 -0.00311 -0.00882 0.00000 -0.00913 1.77783 A65 1.66373 -0.00493 -0.01561 0.00000 -0.01548 1.64825 A66 1.42302 0.00258 0.01475 0.00000 0.01446 1.43748 A67 1.71703 0.00004 -0.00167 0.00000 -0.00170 1.71533 A68 1.79621 -0.00331 -0.00884 0.00000 -0.00912 1.78709 A69 1.64774 -0.00498 -0.01662 0.00000 -0.01646 1.63128 A70 1.92413 -0.00083 0.00501 0.00000 0.00475 1.92887 A71 1.91812 -0.00119 0.00115 0.00000 0.00079 1.91891 A72 1.95179 0.00293 0.00863 0.00000 0.00872 1.96051 A73 1.71678 0.00006 -0.00184 0.00000 -0.00187 1.71491 A74 1.79570 -0.00329 -0.00916 0.00000 -0.00944 1.78627 A75 1.64900 -0.00489 -0.01582 0.00000 -0.01565 1.63334 A76 1.42448 0.00262 0.01571 0.00000 0.01548 1.43997 A77 1.90173 -0.00088 0.00015 0.00000 -0.00018 1.90154 A78 1.92772 -0.00098 0.00649 0.00000 0.00651 1.93423 A79 1.92362 0.00319 0.00546 0.00000 0.00551 1.92913 A80 1.71934 -0.00007 -0.00354 0.00000 -0.00362 1.71572 A81 1.78751 -0.00309 -0.00848 0.00000 -0.00882 1.77869 A82 1.66301 -0.00497 -0.01606 0.00000 -0.01591 1.64710 D1 1.65302 0.00069 0.04650 0.00000 0.04764 1.70065 D2 -2.57666 0.00086 0.02653 0.00000 0.02699 -2.54967 D3 -0.50918 0.00119 0.01514 0.00000 0.01354 -0.49564 D4 -2.25415 0.00133 -0.05537 0.00000 -0.05549 -2.30964 D5 1.91768 -0.00140 -0.06368 0.00000 -0.06387 1.85380 D6 2.19524 0.00467 0.00544 0.00000 0.00549 2.20073 D7 0.08388 0.00194 -0.00287 0.00000 -0.00290 0.08098 D8 -0.12703 -0.00158 0.00278 0.00000 0.00255 -0.12448 D9 -2.23839 -0.00431 -0.00553 0.00000 -0.00584 -2.24423 D10 -2.05293 0.00081 0.01330 0.00000 0.01311 -2.03982 D11 2.07110 -0.00151 -0.00170 0.00000 -0.00179 2.06931 D12 -0.07898 -0.00201 0.00569 0.00000 0.00566 -0.07333 D13 -2.23814 -0.00434 -0.00931 0.00000 -0.00924 -2.24738 D14 2.23098 0.00414 0.00475 0.00000 0.00467 2.23566 D15 0.07183 0.00182 -0.01025 0.00000 -0.01023 0.06160 D16 -1.92597 0.00165 0.05834 0.00000 0.05863 -1.86734 D17 2.24183 -0.00111 0.04748 0.00000 0.04777 2.28960 D18 2.24155 0.00427 0.00753 0.00000 0.00778 2.24933 D19 0.12616 0.00151 -0.00333 0.00000 -0.00307 0.12309 D20 -0.07718 -0.00182 0.00714 0.00000 0.00718 -0.07001 D21 -2.19257 -0.00459 -0.00372 0.00000 -0.00368 -2.19625 D22 -1.57849 0.00234 0.00791 0.00000 0.00792 -1.57057 D23 0.11488 -0.00339 -0.01007 0.00000 -0.00992 0.10496 D24 1.38712 0.00260 0.00948 0.00000 0.00943 1.39655 D25 3.08048 -0.00313 -0.00850 0.00000 -0.00840 3.07208 D26 0.43180 -0.00161 -0.00811 0.00000 -0.00807 0.42373 D27 2.51810 0.00124 0.00698 0.00000 0.00698 2.52508 D28 -2.50503 -0.00147 -0.00786 0.00000 -0.00786 -2.51289 D29 -0.41873 0.00138 0.00723 0.00000 0.00719 -0.41154 D30 -1.39184 -0.00255 -0.00917 0.00000 -0.00894 -1.40078 D31 -3.09128 0.00319 0.01000 0.00000 0.00996 -3.08132 D32 1.57317 -0.00226 -0.00752 0.00000 -0.00735 1.56582 D33 -0.12627 0.00348 0.01165 0.00000 0.01155 -0.11472 D34 1.57756 -0.00240 -0.00851 0.00000 -0.00852 1.56903 D35 -0.11586 0.00335 0.00945 0.00000 0.00929 -0.10656 D36 -1.38788 -0.00266 -0.00997 0.00000 -0.00993 -1.39781 D37 -3.08130 0.00309 0.00798 0.00000 0.00788 -3.07341 D38 -0.43103 0.00163 0.00860 0.00000 0.00857 -0.42246 D39 -2.51813 -0.00130 -0.00701 0.00000 -0.00700 -2.52513 D40 2.50536 0.00146 0.00807 0.00000 0.00807 2.51343 D41 0.41826 -0.00146 -0.00754 0.00000 -0.00750 0.41076 D42 1.39182 0.00258 0.00916 0.00000 0.00895 1.40078 D43 3.09198 -0.00314 -0.00956 0.00000 -0.00952 3.08246 D44 -1.57269 0.00229 0.00783 0.00000 0.00768 -1.56501 D45 0.12746 -0.00342 -0.01089 0.00000 -0.01078 0.11668 D46 -2.51084 -0.00139 -0.00743 0.00000 -0.00740 -2.51824 D47 -0.42509 0.00141 0.00778 0.00000 0.00772 -0.41737 D48 0.42433 -0.00142 -0.00826 0.00000 -0.00821 0.41612 D49 2.51007 0.00137 0.00695 0.00000 0.00691 2.51698 D50 1.57113 -0.00230 -0.00858 0.00000 -0.00840 1.56273 D51 -0.11340 0.00345 0.01075 0.00000 0.01067 -0.10273 D52 -1.39091 -0.00270 -0.00951 0.00000 -0.00926 -1.40017 D53 -3.07543 0.00305 0.00982 0.00000 0.00981 -3.06563 D54 -1.57114 0.00229 0.00857 0.00000 0.00837 -1.56277 D55 0.11455 -0.00335 -0.01003 0.00000 -0.00995 0.10460 D56 1.39093 0.00271 0.00952 0.00000 0.00927 1.40020 D57 3.07662 -0.00294 -0.00908 0.00000 -0.00906 3.06756 D58 -1.44153 0.00600 0.02220 0.00000 0.02250 -1.41902 D59 1.47501 0.00354 0.01075 0.00000 0.01086 1.48587 D60 0.93010 -0.00144 -0.01447 0.00000 -0.01485 0.91525 D61 3.04799 -0.00122 -0.00299 0.00000 -0.00341 3.04458 D62 -1.96766 0.00114 -0.00104 0.00000 -0.00118 -1.96884 D63 0.15023 0.00136 0.01044 0.00000 0.01026 0.16049 D64 -2.37949 0.00267 0.01352 0.00000 0.01333 -2.36616 D65 -0.57438 -0.00136 0.00145 0.00000 0.00119 -0.57319 D66 0.52686 0.00124 0.00386 0.00000 0.00374 0.53060 D67 2.33198 -0.00279 -0.00821 0.00000 -0.00840 2.32357 D68 -1.50411 -0.00317 -0.01995 0.00000 -0.02009 -1.52421 D69 1.41236 -0.00560 -0.03637 0.00000 -0.03698 1.37538 D70 2.38601 -0.00293 -0.01341 0.00000 -0.01319 2.37281 D71 0.57924 0.00107 -0.00079 0.00000 -0.00057 0.57867 D72 -0.52068 -0.00149 -0.00082 0.00000 -0.00094 -0.52161 D73 -2.32744 0.00251 0.01180 0.00000 0.01168 -2.31576 D74 -0.94648 0.00166 0.01566 0.00000 0.01642 -0.93006 D75 -3.04881 0.00133 0.00785 0.00000 0.00876 -3.04006 D76 1.94855 -0.00088 -0.00386 0.00000 -0.00364 1.94491 D77 -0.15378 -0.00121 -0.01167 0.00000 -0.01130 -0.16508 D78 1.50439 0.00333 0.02015 0.00000 0.02035 1.52474 D79 -1.41549 0.00556 0.03436 0.00000 0.03498 -1.38051 D80 -2.38752 0.00272 0.01243 0.00000 0.01222 -2.37530 D81 -0.57945 -0.00131 0.00065 0.00000 0.00043 -0.57902 D82 0.52269 0.00144 0.00209 0.00000 0.00218 0.52487 D83 2.33076 -0.00259 -0.00969 0.00000 -0.00961 2.32115 D84 0.94888 -0.00142 -0.01411 0.00000 -0.01478 0.93410 D85 3.05009 -0.00095 -0.00700 0.00000 -0.00778 3.04231 D86 -1.94969 0.00093 0.00313 0.00000 0.00291 -1.94678 D87 0.15152 0.00140 0.01024 0.00000 0.00991 0.16144 D88 1.96352 -0.00116 -0.00159 0.00000 -0.00142 1.96211 D89 -0.14903 -0.00154 -0.00968 0.00000 -0.00952 -0.15855 D90 -0.93433 0.00140 0.01177 0.00000 0.01217 -0.92216 D91 -3.04688 0.00101 0.00368 0.00000 0.00406 -3.04282 D92 -0.52699 -0.00120 -0.00393 0.00000 -0.00380 -0.53079 D93 -2.33171 0.00286 0.00838 0.00000 0.00858 -2.32313 D94 2.37984 -0.00257 -0.01328 0.00000 -0.01305 2.36680 D95 0.57512 0.00149 -0.00097 0.00000 -0.00067 0.57446 D96 1.44143 -0.00602 -0.02228 0.00000 -0.02261 1.41882 D97 -1.47563 -0.00361 -0.01116 0.00000 -0.01132 -1.48695 D98 1.49232 0.00338 0.01003 0.00000 0.01003 1.50235 D99 -1.42035 0.00609 0.02605 0.00000 0.02637 -1.39398 D100 -2.38773 0.00309 0.01569 0.00000 0.01556 -2.37217 D101 -0.57668 -0.00112 0.00357 0.00000 0.00336 -0.57332 D102 0.51596 0.00140 0.00216 0.00000 0.00217 0.51813 D103 2.32701 -0.00281 -0.00996 0.00000 -0.01003 2.31698 D104 0.91525 -0.00131 -0.01784 0.00000 -0.01822 0.89703 D105 3.05476 -0.00140 -0.00699 0.00000 -0.00762 3.04714 D106 -1.98258 0.00150 -0.00040 0.00000 -0.00046 -1.98303 D107 0.15693 0.00142 0.01045 0.00000 0.01014 0.16707 D108 1.98620 -0.00132 0.00270 0.00000 0.00274 1.98893 D109 -0.15673 -0.00142 -0.01032 0.00000 -0.01002 -0.16675 D110 -0.91065 0.00143 0.02076 0.00000 0.02111 -0.88954 D111 -3.05358 0.00133 0.00774 0.00000 0.00836 -3.04522 D112 -0.51622 -0.00140 -0.00232 0.00000 -0.00234 -0.51856 D113 -2.32694 0.00278 0.01000 0.00000 0.01007 -2.31687 D114 2.38676 -0.00299 -0.01630 0.00000 -0.01612 2.37064 D115 0.57604 0.00118 -0.00397 0.00000 -0.00372 0.57232 D116 1.42222 -0.00594 -0.02486 0.00000 -0.02522 1.39701 D117 -1.48963 -0.00330 -0.00833 0.00000 -0.00838 -1.49802 D118 0.97100 -0.00433 -0.02015 0.00000 -0.02009 0.95090 D119 -0.76989 -0.00249 -0.01434 0.00000 -0.01458 -0.78447 D120 -0.97014 0.00433 0.02069 0.00000 0.02061 -0.94953 D121 0.77072 0.00255 0.01487 0.00000 0.01512 0.78584 D122 -0.96768 0.00403 0.02180 0.00000 0.02178 -0.94590 D123 0.77152 0.00250 0.01473 0.00000 0.01509 0.78661 D124 0.97164 -0.00403 -0.02226 0.00000 -0.02225 0.94940 D125 -0.77258 -0.00236 -0.01342 0.00000 -0.01373 -0.78631 D126 -0.97205 0.00405 0.02200 0.00000 0.02198 -0.95007 D127 0.77256 0.00231 0.01341 0.00000 0.01371 0.78627 D128 0.96718 -0.00412 -0.02212 0.00000 -0.02209 0.94509 D129 -0.77203 -0.00255 -0.01506 0.00000 -0.01543 -0.78746 D130 -1.71407 0.00446 -0.09202 0.00000 -0.09336 -1.80743 D131 1.63136 0.00206 0.03919 0.00000 0.04053 1.67189 D132 1.69076 0.00224 0.07624 0.00000 0.07430 1.76506 D133 -1.64659 0.00391 -0.04809 0.00000 -0.04616 -1.69275 D134 -1.68475 0.00004 -0.07280 0.00000 -0.07231 -1.75706 D135 1.46401 -0.00107 -0.06822 0.00000 -0.06779 1.39622 D136 1.65599 0.00093 0.05444 0.00000 0.05401 1.71000 D137 -1.47842 -0.00018 0.05902 0.00000 0.05853 -1.41990 D138 -1.65234 0.00353 -0.05193 0.00000 -0.05061 -1.70295 D139 1.54354 -0.00046 -0.01776 0.00000 -0.01908 1.52446 D140 -2.66935 -0.00936 -0.03261 0.00000 -0.03151 -2.70086 D141 0.41302 -0.00499 -0.07101 0.00000 -0.07211 0.34091 D142 -2.67298 -0.00797 -0.03517 0.00000 -0.03510 -2.70808 D143 0.46125 -0.00684 -0.03991 0.00000 -0.03997 0.42127 Item Value Threshold Converged? Maximum Force 0.027957 0.000450 NO RMS Force 0.005385 0.000300 NO Maximum Displacement 1.502793 0.001800 NO RMS Displacement 0.267620 0.001200 NO Predicted change in Energy=-1.474035D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.896088 -0.229815 2.459148 2 48 0 -1.466592 0.166130 -3.526062 3 48 0 2.482608 1.718261 -2.139503 4 48 0 1.769821 -2.686583 -2.352777 5 48 0 -3.586718 -1.828035 -0.686551 6 48 0 -2.882261 2.497274 -0.506665 7 48 0 0.182363 3.697326 0.570516 8 48 0 3.348478 0.901241 1.750373 9 48 0 2.831159 -2.514320 1.569985 10 48 0 -1.084971 -4.055247 0.200657 11 48 0 -0.621383 4.140676 -3.204737 12 48 0 -1.946329 -3.874405 -3.568648 13 48 0 5.269477 -1.032147 -1.039678 14 16 0 -1.529639 -0.778302 5.024234 15 6 0 -2.848720 -0.325477 6.067683 16 6 0 -2.663297 0.582146 6.974271 17 6 0 -3.052110 1.939197 6.908793 18 6 0 -4.040154 -1.195833 6.262744 19 8 0 -5.097543 -0.793423 5.535083 20 8 0 -2.052237 2.740215 6.527828 21 1 0 -5.942312 -1.114843 5.972745 22 1 0 -2.217034 3.666937 6.877908 23 8 0 -4.020173 -2.154186 7.021501 24 8 0 -4.189279 2.216943 7.288005 25 34 0 -2.223603 4.782449 0.628740 26 34 0 1.520143 4.162963 -1.753091 27 34 0 0.941016 1.868390 2.370755 28 34 0 -2.643907 2.527521 -3.216372 29 34 0 1.229670 -0.275550 -3.524466 30 34 0 4.621652 1.433763 -0.599718 31 34 0 4.380502 -1.083281 3.132009 32 34 0 3.888483 -3.211746 -0.838010 33 34 0 0.230055 -2.729623 2.101274 34 34 0 0.064917 -4.717124 -2.175164 35 34 0 -3.701657 -4.260678 0.301950 36 34 0 -3.165728 0.257613 0.920334 37 34 0 -3.342848 -1.703247 -3.396106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 6.025362 0.000000 3 Cd 6.029774 4.464061 0.000000 4 Cd 6.024733 4.470900 4.467237 0.000000 5 Cd 4.437253 4.066258 7.178022 5.675026 0.000000 6 Cd 4.491987 4.068797 5.661699 7.205718 4.385991 7 Cd 4.489146 5.654234 4.068418 7.198609 6.805572 8 Cd 4.449493 7.180951 4.067971 5.674547 7.841204 9 Cd 4.461160 7.185066 5.638841 4.067453 6.837549 10 Cd 4.446391 5.643943 7.178952 4.067321 3.465017 11 Cd 7.159348 4.076107 4.078919 7.283898 7.124605 12 Cd 7.121824 4.069138 7.275703 4.086445 3.896792 13 Cd 7.134404 7.279602 4.067063 4.087663 8.898895 14 S 2.698497 8.602528 8.581962 8.303509 6.160079 15 C 4.104077 9.705251 9.997891 9.889888 6.958592 16 C 4.916161 10.576492 10.527676 10.831941 8.083927 17 C 5.399295 10.702516 10.609127 11.420400 8.495122 18 C 5.028487 10.212682 11.028876 10.497873 6.992709 19 O 5.237485 9.808613 11.075491 10.628409 6.485503 20 O 5.168357 10.394691 9.835234 11.087083 8.675875 21 H 6.212327 10.578293 12.033882 11.456949 7.099555 22 H 6.037799 11.002791 10.353631 11.894023 9.449434 23 O 5.854756 11.097555 11.883013 11.031073 7.727117 24 O 6.336371 11.338559 11.560306 12.349094 8.962058 25 Se 5.498680 6.256664 6.261057 8.979049 6.876524 26 Se 6.548102 5.295157 2.655602 6.880280 7.944155 27 Se 2.790203 6.592929 4.768801 6.614110 6.596291 28 Se 6.547465 2.656717 5.300538 6.885759 5.124428 29 Se 6.350163 2.732200 2.731896 2.734539 5.801858 30 Se 6.524539 6.872925 2.650921 5.308805 8.833130 31 Se 5.387351 8.948712 6.264142 6.282445 8.866377 32 Se 6.531101 6.878409 5.289172 2.656886 7.603698 33 Se 2.765016 6.552169 6.545369 4.712887 4.811713 34 Se 6.521987 5.293072 6.874640 2.657318 4.888480 35 Se 5.364008 6.264649 8.941674 6.281912 2.628326 36 Se 2.785104 4.760869 6.587852 6.613713 2.666316 37 Se 6.514724 2.651753 6.871805 5.309884 2.723368 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.463000 0.000000 8 Cd 6.816425 4.385709 0.000000 9 Cd 7.878560 6.826391 3.459222 0.000000 10 Cd 6.831258 7.864180 6.828167 4.425561 0.000000 11 Cd 3.884834 3.885242 7.127893 8.888588 8.887338 12 Cd 7.130919 8.887921 8.895716 7.147011 3.870697 13 Cd 8.898975 7.130173 3.900335 3.866856 7.145389 14 S 6.568853 6.542002 6.110241 5.827706 5.848333 15 C 7.154796 7.455820 7.651749 7.568444 7.172447 16 C 7.725288 7.668781 7.970720 8.305628 8.359329 17 C 7.438368 7.329843 8.285782 9.107664 9.208805 18 C 7.797734 8.612440 8.907923 8.424686 7.325179 19 O 7.227647 8.525911 9.409102 9.030383 7.429424 20 O 7.087458 6.434210 7.441346 8.719972 9.335256 21 H 8.024591 9.479066 10.402490 9.915474 8.096711 22 H 7.506168 6.748424 8.057023 9.584688 10.271289 23 O 8.922119 9.670404 9.561247 8.762961 7.665074 24 O 7.908462 8.150304 9.445328 10.216025 9.960301 25 Se 2.635337 2.639992 6.882581 8.926332 8.921021 26 Se 4.869215 2.721327 5.124052 7.572827 8.839838 27 Se 4.826229 2.676083 2.667607 4.839631 6.625966 28 Se 2.720338 4.867933 7.951227 8.849052 7.578865 29 Se 5.805484 5.800817 5.805007 5.790534 5.789664 30 Se 7.579473 5.118638 2.725340 4.847766 7.958352 31 Se 8.877390 6.858558 2.629128 2.624549 6.877267 32 Se 8.862600 7.965837 4.889580 2.720804 5.150298 33 Se 6.618785 6.606903 4.799048 2.663525 2.664380 34 Se 7.969773 8.851866 7.599844 5.150784 2.721185 35 Se 6.855303 8.859322 8.857073 6.880070 2.626692 36 Se 2.670723 4.812870 6.598341 6.638397 4.842339 37 Se 5.119119 7.571486 8.834220 7.964813 4.854545 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.132002 0.000000 13 Cd 8.133131 8.157327 0.000000 14 S 9.630017 9.143145 9.113915 0.000000 15 C 10.530211 10.308641 10.812913 1.741784 0.000000 16 C 10.974733 11.468567 11.391147 2.634131 1.296172 17 C 10.631954 12.033183 11.885113 3.640643 2.424372 18 C 11.392960 10.402649 11.833063 2.830358 1.488316 19 O 10.989350 10.114372 12.278420 3.604322 2.357932 20 O 9.936371 12.070760 11.185051 3.861847 3.200717 21 H 11.838874 10.706131 13.224414 4.525994 3.194124 22 H 10.219113 12.887035 11.866651 4.865056 4.122483 23 O 12.480105 10.927545 12.350675 3.476333 2.371971 24 O 11.248479 12.649200 13.014414 4.601069 3.122528 25 Se 4.204109 9.624764 9.630130 7.122071 7.487575 26 Se 2.587258 8.939349 6.446367 8.924651 10.019859 27 Se 6.220167 8.751741 6.227338 4.488882 5.730832 28 Se 2.587085 6.449448 8.945998 8.948611 9.714691 29 Se 4.799133 4.800071 4.802776 8.997044 10.423295 30 Se 6.450032 8.951512 2.587267 8.623250 10.166397 31 Se 9.615765 9.629017 4.265661 6.213155 7.839267 32 Se 8.944183 6.476151 2.588140 8.345274 10.070206 33 Se 8.722369 6.180226 6.175984 3.930378 5.566971 34 Se 8.943805 2.587872 6.477332 8.359920 9.783679 35 Se 9.610812 4.267542 9.628325 6.256562 7.032566 36 Se 6.210321 6.221855 8.755446 4.537830 5.189961 37 Se 6.449375 2.587270 8.954065 8.662873 9.576310 16 17 18 19 20 16 C 0.000000 17 C 1.413170 0.000000 18 C 2.358648 3.349929 0.000000 19 O 3.144679 3.679414 1.345175 0.000000 20 O 2.286912 1.336605 4.417529 4.769280 0.000000 21 H 3.825541 4.307738 1.925841 1.004237 5.504751 22 H 3.118393 1.919217 5.229602 5.476799 1.004255 23 O 3.054645 4.207805 1.222519 2.285135 5.298268 24 O 2.258232 1.230487 3.566573 3.599998 2.327796 25 Se 7.622443 6.943311 8.413187 7.963798 6.244944 26 Se 10.319412 10.043848 11.130463 11.021661 9.130155 27 Se 5.986473 6.045152 7.024892 7.318635 5.196239 28 Se 10.374684 10.150454 10.279422 9.676619 9.764463 29 Se 11.230063 11.493113 11.153808 11.062425 10.996107 30 Se 10.543294 10.748015 11.359359 11.707216 9.851372 31 Se 8.194616 8.868100 8.984521 9.782235 8.217715 32 Se 10.878933 11.606766 10.832723 11.278886 11.179158 33 Se 6.563947 7.462086 6.156705 6.627459 7.397457 34 Se 10.919596 11.685065 10.022444 10.074440 11.654884 35 Se 8.309693 9.083542 6.711103 6.430866 9.512868 36 Se 6.083413 6.221115 5.605218 5.111995 6.232749 37 Se 10.640936 10.933566 9.697271 9.147287 10.949634 21 22 23 24 25 21 H 0.000000 22 H 6.128820 0.000000 23 O 2.423787 6.095687 0.000000 24 O 3.987961 2.482018 4.382509 0.000000 25 Se 8.784374 6.347953 9.602706 7.402129 0.000000 26 Se 11.967957 9.418422 12.148866 10.868575 4.480236 27 Se 8.321912 5.789860 7.900883 7.114828 4.641246 28 Se 10.420468 10.167349 11.341364 10.621985 4.477303 29 Se 11.930580 11.646130 11.929273 12.348565 7.399835 30 Se 12.700000 10.376396 12.068036 11.851669 7.718829 31 Se 10.706599 8.951191 9.319138 10.079927 9.180814 32 Se 12.141990 12.005375 11.199874 12.678842 10.169371 33 Se 7.462835 8.349878 6.527189 8.420285 8.038658 34 Se 10.744843 12.548223 10.384376 12.479224 10.165682 35 Se 6.861102 10.406460 7.049194 9.539513 9.168947 36 Se 5.926205 6.929372 6.615972 6.740465 4.631065 37 Se 9.740574 11.647390 10.449337 11.412036 7.714684 26 27 28 29 30 26 Se 0.000000 27 Se 4.754635 0.000000 28 Se 4.706928 6.670990 0.000000 29 Se 4.787749 6.279604 4.791318 0.000000 30 Se 4.289308 4.749704 7.799456 4.793896 0.000000 31 Se 7.718091 4.595861 10.133220 7.408699 4.507710 32 Se 7.799536 6.692647 9.014872 4.786187 4.709042 33 Se 8.001763 4.660452 8.010904 6.218574 6.626859 34 Se 9.008428 8.049964 7.804276 4.785901 7.815322 35 Se 10.121666 7.962402 7.718619 7.405451 10.125075 36 Se 6.660056 4.643670 4.747327 6.273758 8.021046 37 Se 7.794908 8.022765 4.291878 4.791943 9.005213 31 32 33 34 35 31 Se 0.000000 32 Se 4.531390 0.000000 33 Se 4.582474 4.717619 0.000000 34 Se 7.745655 4.321319 4.718618 0.000000 35 Se 9.133805 7.746612 4.586945 4.531172 0.000000 36 Se 7.977161 8.055441 4.674350 6.690828 4.591794 37 Se 10.131672 7.817389 6.636285 4.710309 4.510523 36 37 36 Se 0.000000 37 Se 4.744259 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.834253 0.107907 2.139181 2 48 0 0.040888 0.531384 -3.597500 3 48 0 -2.299842 -2.541736 -1.360367 4 48 0 -3.171036 1.797990 -0.757043 5 48 0 2.371620 2.907269 -1.261412 6 48 0 3.211297 -1.353037 -1.879195 7 48 0 1.393944 -3.733867 -0.141023 8 48 0 -1.737005 -2.492914 2.668183 9 48 0 -2.448963 0.859997 3.134352 10 48 0 -0.126141 3.908496 0.921494 11 48 0 0.705346 -3.474197 -3.955929 12 48 0 -0.846154 4.430832 -2.845607 13 48 0 -5.122850 -1.189573 1.236415 14 16 0 3.236650 0.611373 4.389001 15 6 0 4.932964 0.602707 4.784290 16 6 0 5.426558 -0.388187 5.458499 17 6 0 6.164602 -1.479192 4.946594 18 6 0 5.758439 1.840936 4.762737 19 8 0 6.501225 1.946260 3.646192 20 8 0 5.406802 -2.562558 4.750200 21 1 0 7.300806 2.524193 3.833690 22 1 0 5.983213 -3.383738 4.794283 23 8 0 5.742623 2.641492 5.686540 24 8 0 7.381829 -1.333816 4.840185 25 34 0 3.827641 -3.812590 -1.161060 26 34 0 -0.542273 -4.454468 -1.912301 27 34 0 0.886802 -2.516070 2.187323 28 34 0 1.925640 -1.215076 -4.272579 29 34 0 -2.413880 -0.098006 -2.576277 30 34 0 -3.607184 -3.247637 0.835070 31 34 0 -2.696725 -1.197402 4.744935 32 34 0 -4.547295 1.323340 1.465492 33 34 0 -0.069864 2.005719 2.785680 34 34 0 -2.279731 4.300603 -0.695031 35 34 0 2.096410 5.091951 0.173690 36 34 0 3.318508 0.677450 -0.147609 37 34 0 1.111281 2.956261 -3.675097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0136338 0.0135006 0.0127182 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 3962.3066893287 Hartrees. Warning! Se atom 26 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 32 may be hypervalent but has no d functions. Warning! Se atom 33 may be hypervalent but has no d functions. Warning! Se atom 34 may be hypervalent but has no d functions. Warning! Se atom 37 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14182 LenP2D= 36461. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.22390054 A.U. after 30 cycles Convg = 0.4255D-08 -V/T = 2.1780 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14182 LenP2D= 36461. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.002869056 0.005709457 -0.017077973 2 48 0.007241942 -0.000380813 0.000735366 3 48 -0.004162105 -0.004971935 -0.003299190 4 48 -0.001817590 0.006899702 -0.002449940 5 48 -0.003790352 -0.003404855 0.011917999 6 48 -0.002260188 0.003963876 0.012956242 7 48 -0.008404014 0.001254850 0.011210753 8 48 -0.002475450 -0.002737848 0.012466395 9 48 -0.000297070 0.002300664 0.012644589 10 48 -0.008340566 -0.000671253 0.009995150 11 48 -0.003242079 -0.000234665 0.009601345 12 48 -0.002586548 0.001088462 0.008973892 13 48 -0.004059274 0.000459574 0.008547232 14 16 0.012956460 -0.004859383 0.004900777 15 6 -0.006567177 -0.059775585 -0.027913837 16 6 0.019992543 0.028610372 0.013033509 17 6 0.008577951 -0.000299944 0.019443332 18 6 0.000764431 -0.011777905 -0.005288465 19 8 -0.030568307 0.008069126 0.006536179 20 8 0.005877802 0.039490825 0.008633894 21 1 0.008858610 0.000499756 -0.016155484 22 1 0.005961364 -0.007344789 -0.014758097 23 8 -0.002031785 -0.013077352 0.013175733 24 8 -0.023836549 0.015640618 0.006414676 25 34 0.002332185 0.000888798 -0.006298821 26 34 0.011649573 0.008353591 -0.008692240 27 34 -0.000090587 0.000998596 -0.000960506 28 34 -0.006878030 0.000777400 -0.015374035 29 34 0.000274478 -0.000401401 -0.000505192 30 34 0.011211510 0.008747861 -0.008263353 31 34 0.004669737 -0.000564106 -0.005084332 32 34 0.007312803 -0.011330413 -0.009490280 33 34 -0.000034240 -0.000671610 0.001113929 34 34 0.007931046 -0.011065099 -0.009147389 35 34 0.000583383 -0.002213998 -0.006382759 36 34 -0.000401562 0.000574811 -0.000418306 37 34 -0.007221399 0.001454616 -0.014740791 ------------------------------------------------------------------- Cartesian Forces: Max 0.059775585 RMS 0.011549632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.078572260 RMS 0.008432193 Search for a local minimum. Step number 4 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.00237 0.00237 0.00612 Eigenvalues --- 0.00632 0.00684 0.00905 0.00911 0.00915 Eigenvalues --- 0.01264 0.01288 0.01295 0.01427 0.01644 Eigenvalues --- 0.01649 0.01948 0.01951 0.02176 0.02517 Eigenvalues --- 0.02654 0.02720 0.03695 0.03992 0.04002 Eigenvalues --- 0.04641 0.05211 0.05351 0.05368 0.05602 Eigenvalues --- 0.06505 0.06617 0.06703 0.07376 0.07475 Eigenvalues --- 0.07564 0.07567 0.07782 0.08030 0.08488 Eigenvalues --- 0.08727 0.08777 0.08783 0.08891 0.08954 Eigenvalues --- 0.09033 0.09040 0.09119 0.09261 0.09284 Eigenvalues --- 0.09340 0.09432 0.09495 0.09579 0.09642 Eigenvalues --- 0.09800 0.09953 0.10070 0.10532 0.10573 Eigenvalues --- 0.10611 0.10865 0.10886 0.10981 0.11179 Eigenvalues --- 0.11493 0.11649 0.11826 0.11944 0.11978 Eigenvalues --- 0.12782 0.12789 0.12945 0.13458 0.14188 Eigenvalues --- 0.14209 0.15632 0.15664 0.16000 0.16023 Eigenvalues --- 0.16137 0.16945 0.17136 0.17306 0.17451 Eigenvalues --- 0.19401 0.19442 0.21054 0.24338 0.24613 Eigenvalues --- 0.24965 0.24999 0.25000 0.25001 0.25258 Eigenvalues --- 0.27770 0.28502 0.28519 0.38643 0.40989 Eigenvalues --- 0.52259 0.55472 0.56137 0.80126 0.81347 RFO step: Lambda=-5.13091590D-02 EMin= 2.30485220D-03 Quartic linear search produced a step of -0.21199. Iteration 1 RMS(Cart)= 0.09334565 RMS(Int)= 0.00343919 Iteration 2 RMS(Cart)= 0.00774978 RMS(Int)= 0.00049542 Iteration 3 RMS(Cart)= 0.00004791 RMS(Int)= 0.00049492 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00049492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.09942 0.00861 -0.04353 0.10758 0.06405 5.16347 R2 5.27272 0.00275 -0.01589 0.03225 0.01653 5.28925 R3 5.22512 0.00332 -0.01219 0.03161 0.01960 5.24472 R4 5.26308 0.00273 -0.01508 0.03119 0.01628 5.27937 R5 5.02047 0.00477 -0.01670 0.06084 0.04412 5.06459 R6 5.16311 0.00230 -0.00911 0.02882 0.01961 5.18272 R7 5.01109 0.00552 -0.01541 0.06354 0.04813 5.05921 R8 5.01836 0.00487 -0.01652 0.06098 0.04444 5.06280 R9 5.16254 0.00234 -0.00906 0.02916 0.02000 5.18254 R10 5.00952 0.00547 -0.01528 0.06287 0.04759 5.05711 R11 5.16753 0.00219 -0.00984 0.03003 0.02008 5.18761 R12 5.02079 0.00516 -0.01599 0.06133 0.04530 5.06609 R13 5.02160 0.00517 -0.01605 0.06152 0.04544 5.06704 R14 4.96682 0.00077 -0.01022 0.02739 0.01708 4.98389 R15 5.03861 0.00277 -0.01084 0.03812 0.02727 5.06587 R16 5.14642 0.00835 -0.02058 0.08948 0.06890 5.21532 R17 4.98007 -0.00014 -0.01141 0.02409 0.01255 4.99261 R18 5.14069 0.00856 -0.02090 0.09116 0.07023 5.21092 R19 5.04694 0.00207 -0.01187 0.03367 0.02179 5.06873 R20 4.98886 -0.00057 -0.01215 0.02080 0.00849 4.99735 R21 5.14256 0.00847 -0.02106 0.09072 0.06962 5.21218 R22 5.05706 0.00143 -0.01271 0.03037 0.01764 5.07471 R23 5.04105 0.00271 -0.01104 0.03834 0.02729 5.06833 R24 5.15015 0.00832 -0.02089 0.08961 0.06872 5.21887 R25 4.96833 0.00079 -0.01035 0.02746 0.01701 4.98534 R26 4.95968 0.00037 -0.00938 0.02454 0.01508 4.97476 R27 5.14157 0.00825 -0.02102 0.08962 0.06860 5.21018 R28 5.03333 0.00354 -0.01150 0.04533 0.03385 5.06718 R29 5.03495 0.00348 -0.01163 0.04509 0.03346 5.06841 R30 5.14229 0.00828 -0.02107 0.08979 0.06872 5.21101 R31 4.96373 0.00036 -0.00973 0.02464 0.01484 4.97856 R32 4.88921 0.00244 -0.01446 0.04616 0.03186 4.92106 R33 4.88888 0.00249 -0.01443 0.04645 0.03217 4.92106 R34 4.89037 0.00264 -0.01476 0.04743 0.03275 4.92312 R35 4.88923 0.00234 -0.01451 0.04548 0.03105 4.92028 R36 4.88923 0.00237 -0.01451 0.04558 0.03116 4.92038 R37 4.89088 0.00267 -0.01480 0.04762 0.03290 4.92378 R38 3.29149 0.01170 0.00597 0.01296 0.01894 3.31043 R39 2.44941 0.07857 0.03811 0.08329 0.12140 2.57081 R40 2.81251 0.02769 0.00808 0.04924 0.05732 2.86982 R41 2.67050 0.04563 0.01982 0.06782 0.08764 2.75814 R42 2.52582 0.02986 0.01460 0.02309 0.03769 2.56351 R43 2.32528 0.02754 0.00436 0.01825 0.02261 2.34789 R44 2.54201 0.02483 0.01326 0.01688 0.03013 2.57215 R45 2.31023 0.01840 0.00561 0.00712 0.01272 2.32295 R46 1.89773 -0.01465 -0.00691 -0.00873 -0.01564 1.88209 R47 1.89777 -0.01290 -0.00692 -0.00611 -0.01302 1.88474 A1 1.91510 -0.00154 -0.00447 -0.01058 -0.01490 1.90020 A2 1.60569 -0.00295 0.01290 -0.03018 -0.01728 1.58841 A3 1.94921 -0.00230 -0.00740 -0.01336 -0.02065 1.92855 A4 1.99062 0.00184 0.00004 0.01428 0.01384 2.00447 A5 1.96865 0.00166 0.00078 0.01247 0.01285 1.98151 A6 2.00272 0.00199 -0.00098 0.01658 0.01513 2.01785 A7 2.19067 0.00134 -0.00159 0.00869 0.00692 2.19760 A8 1.88318 -0.00240 0.00300 -0.01452 -0.01121 1.87198 A9 2.19476 0.00110 -0.00145 0.00674 0.00513 2.19989 A10 2.18880 0.00140 -0.00143 0.00876 0.00715 2.19595 A11 1.88255 -0.00248 0.00305 -0.01508 -0.01171 1.87083 A12 2.19718 0.00112 -0.00166 0.00715 0.00533 2.20250 A13 2.18472 0.00134 -0.00135 0.00849 0.00698 2.19170 A14 2.18418 0.00128 -0.00130 0.00826 0.00681 2.19100 A15 1.89914 -0.00255 0.00264 -0.01536 -0.01248 1.88666 A16 2.09929 0.00513 -0.00298 0.02973 0.02625 2.12554 A17 2.00481 -0.00285 0.00276 -0.02157 -0.01858 1.98622 A18 2.15271 -0.00264 0.00074 -0.01399 -0.01324 2.13947 A19 1.97971 -0.00251 0.00494 -0.02177 -0.01667 1.96304 A20 2.12175 0.00479 -0.00577 0.03046 0.02427 2.14602 A21 2.15418 -0.00262 0.00157 -0.01481 -0.01322 2.14096 A22 1.97851 -0.00260 0.00503 -0.02243 -0.01725 1.96127 A23 2.12286 0.00480 -0.00587 0.03048 0.02421 2.14707 A24 2.15553 -0.00251 0.00146 -0.01363 -0.01214 2.14339 A25 2.15472 -0.00263 0.00058 -0.01345 -0.01285 2.14188 A26 2.10099 0.00531 -0.00312 0.03063 0.02700 2.12799 A27 2.00123 -0.00302 0.00305 -0.02293 -0.01965 1.98158 A28 2.02316 -0.00274 0.00256 -0.02166 -0.01888 2.00428 A29 2.09653 0.00509 -0.00343 0.02996 0.02601 2.12255 A30 2.13568 -0.00276 0.00158 -0.01504 -0.01345 2.12222 A31 2.13561 -0.00278 0.00159 -0.01531 -0.01372 2.12190 A32 2.09796 0.00509 -0.00354 0.03046 0.02642 2.12438 A33 2.02151 -0.00271 0.00270 -0.02179 -0.01888 2.00263 A34 2.28496 0.00852 -0.00533 0.05124 0.04553 2.33049 A35 2.28744 0.00856 -0.00560 0.05181 0.04588 2.33332 A36 2.28603 0.00852 -0.00548 0.05176 0.04594 2.33197 A37 2.33840 -0.01617 -0.03538 -0.01710 -0.05247 2.28593 A38 2.08601 -0.02106 0.00149 -0.05976 -0.05962 2.02639 A39 2.13262 0.00063 -0.00234 0.01746 0.01427 2.14689 A40 2.01788 0.02263 0.00707 0.06288 0.06919 2.08707 A41 2.21512 0.04501 -0.00998 0.13566 0.12568 2.34080 A42 1.96371 0.01378 0.01088 0.01869 0.02686 1.99057 A43 2.04513 0.00504 0.00413 0.01120 0.01260 2.05773 A44 2.27039 -0.01795 -0.01448 -0.01911 -0.03626 2.23413 A45 1.96430 -0.00498 0.01076 -0.04053 -0.02986 1.93444 A46 2.12550 0.00434 -0.00257 0.02041 0.01775 2.14324 A47 2.19333 0.00066 -0.00818 0.02038 0.01211 2.20544 A48 1.90682 0.01358 0.00032 0.05432 0.05463 1.96146 A49 1.90806 0.01716 0.00021 0.07050 0.07072 1.97878 A50 1.43221 0.00189 -0.00241 0.02327 0.02046 1.45267 A51 1.71620 -0.00012 0.00017 -0.00447 -0.00439 1.71181 A52 1.78280 -0.00283 0.00189 -0.00796 -0.00679 1.77601 A53 1.64156 -0.00510 0.00328 -0.03513 -0.03139 1.61017 A54 1.92687 -0.00108 -0.00077 -0.00281 -0.00358 1.92329 A55 1.90597 -0.00106 -0.00034 -0.00229 -0.00265 1.90333 A56 1.92536 0.00296 -0.00087 0.01551 0.01465 1.94001 A57 1.71637 -0.00008 0.00015 -0.00418 -0.00410 1.71227 A58 1.78064 -0.00274 0.00207 -0.00781 -0.00647 1.77417 A59 1.64181 -0.00517 0.00326 -0.03554 -0.03180 1.61001 A60 1.91231 0.00088 -0.00127 0.00940 0.00797 1.92028 A61 1.91528 0.00107 -0.00144 0.01016 0.00854 1.92383 A62 1.91311 0.00102 -0.00125 0.00978 0.00835 1.92146 A63 1.71620 -0.00008 0.00073 -0.00486 -0.00418 1.71201 A64 1.77783 -0.00283 0.00194 -0.00877 -0.00745 1.77038 A65 1.64825 -0.00489 0.00328 -0.03391 -0.03020 1.61804 A66 1.43748 0.00192 -0.00307 0.02457 0.02101 1.45850 A67 1.71533 0.00012 0.00036 -0.00328 -0.00296 1.71237 A68 1.78709 -0.00300 0.00193 -0.01007 -0.00877 1.77832 A69 1.63128 -0.00498 0.00349 -0.03353 -0.02960 1.60168 A70 1.92887 -0.00117 -0.00101 -0.00323 -0.00421 1.92467 A71 1.91891 -0.00132 -0.00017 -0.00532 -0.00545 1.91346 A72 1.96051 0.00292 -0.00185 0.01527 0.01344 1.97394 A73 1.71491 0.00013 0.00040 -0.00311 -0.00276 1.71215 A74 1.78627 -0.00300 0.00200 -0.01030 -0.00891 1.77736 A75 1.63334 -0.00493 0.00332 -0.03283 -0.02908 1.60427 A76 1.43997 0.00194 -0.00328 0.02477 0.02101 1.46098 A77 1.90154 -0.00108 0.00004 -0.00311 -0.00308 1.89847 A78 1.93423 -0.00124 -0.00138 -0.00319 -0.00456 1.92967 A79 1.92913 0.00300 -0.00117 0.01659 0.01546 1.94459 A80 1.71572 -0.00004 0.00077 -0.00465 -0.00393 1.71179 A81 1.77869 -0.00288 0.00187 -0.00887 -0.00761 1.77108 A82 1.64710 -0.00492 0.00337 -0.03411 -0.03031 1.61679 D1 1.70065 -0.00013 -0.01010 0.01008 -0.00007 1.70058 D2 -2.54967 0.00030 -0.00572 0.01064 0.00482 -2.54485 D3 -0.49564 0.00054 -0.00287 0.01154 0.00882 -0.48682 D4 -2.30964 0.00096 0.01176 0.00027 0.01204 -2.29760 D5 1.85380 -0.00134 0.01354 -0.01572 -0.00216 1.85164 D6 2.20073 0.00443 -0.00116 0.03515 0.03428 2.23501 D7 0.08098 0.00213 0.00061 0.01916 0.02008 0.10106 D8 -0.12448 -0.00201 -0.00054 -0.01618 -0.01695 -0.14144 D9 -2.24423 -0.00431 0.00124 -0.03217 -0.03115 -2.27538 D10 -2.03982 0.00055 -0.00278 0.00446 0.00170 -2.03812 D11 2.06931 -0.00143 0.00038 -0.00902 -0.00866 2.06065 D12 -0.07333 -0.00223 -0.00120 -0.01921 -0.02070 -0.09402 D13 -2.24738 -0.00421 0.00196 -0.03269 -0.03106 -2.27844 D14 2.23566 0.00419 -0.00099 0.03119 0.03054 2.26620 D15 0.06160 0.00221 0.00217 0.01771 0.02018 0.08178 D16 -1.86734 0.00169 -0.01243 0.01754 0.00510 -1.86225 D17 2.28960 -0.00055 -0.01013 0.00094 -0.00922 2.28039 D18 2.24933 0.00425 -0.00165 0.03242 0.03101 2.28034 D19 0.12309 0.00201 0.00065 0.01583 0.01670 0.13979 D20 -0.07001 -0.00217 -0.00152 -0.01816 -0.02000 -0.09001 D21 -2.19625 -0.00441 0.00078 -0.03475 -0.03431 -2.23056 D22 -1.57057 0.00222 -0.00168 0.01186 0.00998 -1.56059 D23 0.10496 -0.00362 0.00210 -0.02726 -0.02489 0.08007 D24 1.39655 0.00251 -0.00200 0.01761 0.01530 1.41185 D25 3.07208 -0.00333 0.00178 -0.02151 -0.01958 3.05251 D26 0.42373 -0.00132 0.00171 -0.01118 -0.00943 0.41430 D27 2.52508 0.00115 -0.00148 0.01306 0.01149 2.53656 D28 -2.51289 -0.00134 0.00167 -0.01598 -0.01423 -2.52712 D29 -0.41154 0.00113 -0.00152 0.00826 0.00669 -0.40486 D30 -1.40078 -0.00234 0.00190 -0.01610 -0.01392 -1.41471 D31 -3.08132 0.00326 -0.00211 0.02181 0.01954 -3.06178 D32 1.56582 -0.00202 0.00156 -0.01009 -0.00837 1.55744 D33 -0.11472 0.00358 -0.00245 0.02781 0.02509 -0.08963 D34 1.56903 -0.00224 0.00181 -0.01228 -0.01028 1.55875 D35 -0.10656 0.00356 -0.00197 0.02654 0.02430 -0.08226 D36 -1.39781 -0.00251 0.00210 -0.01751 -0.01509 -1.41291 D37 -3.07341 0.00329 -0.00167 0.02131 0.01949 -3.05392 D38 -0.42246 0.00135 -0.00182 0.01161 0.00974 -0.41272 D39 -2.52513 -0.00115 0.00148 -0.01284 -0.01126 -2.53639 D40 2.51343 0.00133 -0.00171 0.01569 0.01389 2.52732 D41 0.41076 -0.00117 0.00159 -0.00876 -0.00712 0.40365 D42 1.40078 0.00233 -0.00190 0.01590 0.01372 1.41450 D43 3.08246 -0.00324 0.00202 -0.02183 -0.01966 3.06280 D44 -1.56501 0.00203 -0.00163 0.01045 0.00866 -1.55634 D45 0.11668 -0.00354 0.00229 -0.02728 -0.02472 0.09196 D46 -2.51824 -0.00129 0.00157 -0.01605 -0.01442 -2.53266 D47 -0.41737 0.00109 -0.00164 0.00797 0.00628 -0.41110 D48 0.41612 -0.00113 0.00174 -0.00837 -0.00657 0.40954 D49 2.51698 0.00125 -0.00146 0.01566 0.01413 2.53111 D50 1.56273 -0.00204 0.00178 -0.00906 -0.00711 1.55562 D51 -0.10273 0.00360 -0.00226 0.02818 0.02563 -0.07710 D52 -1.40017 -0.00250 0.00196 -0.01766 -0.01541 -1.41557 D53 -3.06563 0.00314 -0.00208 0.01958 0.01733 -3.04829 D54 -1.56277 0.00205 -0.00178 0.00927 0.00733 -1.55544 D55 0.10460 -0.00353 0.00211 -0.02722 -0.02484 0.07976 D56 1.40020 0.00251 -0.00196 0.01790 0.01565 1.41585 D57 3.06756 -0.00307 0.00192 -0.01860 -0.01652 3.05104 D58 -1.41902 0.00556 -0.00477 0.04604 0.04160 -1.37743 D59 1.48587 0.00354 -0.00230 0.01797 0.01578 1.50166 D60 0.91525 -0.00091 0.00315 -0.01324 -0.01049 0.90476 D61 3.04458 -0.00124 0.00072 -0.00865 -0.00829 3.03629 D62 -1.96884 0.00118 0.00025 0.01762 0.01766 -1.95118 D63 0.16049 0.00085 -0.00218 0.02221 0.01986 0.18034 D64 -2.36616 0.00194 -0.00283 0.01936 0.01619 -2.34997 D65 -0.57319 -0.00181 -0.00025 0.00413 0.00322 -0.56996 D66 0.53060 0.00104 -0.00079 -0.00308 -0.00385 0.52675 D67 2.32357 -0.00271 0.00178 -0.01831 -0.01682 2.30675 D68 -1.52421 -0.00337 0.00426 -0.01794 -0.01379 -1.53800 D69 1.37538 -0.00530 0.00784 -0.04707 -0.03950 1.33588 D70 2.37281 -0.00227 0.00280 -0.02197 -0.01880 2.35402 D71 0.57867 0.00139 0.00012 -0.00767 -0.00678 0.57189 D72 -0.52161 -0.00148 0.00020 0.00061 0.00086 -0.52076 D73 -2.31576 0.00218 -0.00248 0.01491 0.01288 -2.30288 D74 -0.93006 0.00112 -0.00348 0.01623 0.01299 -0.91707 D75 -3.04006 0.00130 -0.00186 0.01119 0.00958 -3.03048 D76 1.94491 -0.00083 0.00077 -0.01590 -0.01500 1.92990 D77 -0.16508 -0.00065 0.00240 -0.02095 -0.01841 -0.18350 D78 1.52474 0.00345 -0.00431 0.01880 0.01459 1.53933 D79 -1.38051 0.00524 -0.00742 0.04597 0.03881 -1.34171 D80 -2.37530 0.00213 -0.00259 0.02012 0.01717 -2.35813 D81 -0.57902 -0.00160 -0.00009 0.00570 0.00487 -0.57415 D82 0.52487 0.00144 -0.00046 -0.00082 -0.00133 0.52354 D83 2.32115 -0.00230 0.00204 -0.01523 -0.01363 2.30752 D84 0.93410 -0.00098 0.00313 -0.01419 -0.01132 0.92278 D85 3.04231 -0.00108 0.00165 -0.00876 -0.00737 3.03493 D86 -1.94678 0.00086 -0.00062 0.01608 0.01533 -1.93144 D87 0.16144 0.00077 -0.00210 0.02152 0.01928 0.18071 D88 1.96211 -0.00111 0.00030 -0.01797 -0.01747 1.94464 D89 -0.15855 -0.00096 0.00202 -0.02285 -0.02064 -0.17920 D90 -0.92216 0.00094 -0.00258 0.01279 0.01061 -0.91155 D91 -3.04282 0.00109 -0.00086 0.00791 0.00743 -3.03539 D92 -0.53079 -0.00102 0.00081 0.00332 0.00410 -0.52669 D93 -2.32313 0.00269 -0.00182 0.01846 0.01693 -2.30620 D94 2.36680 -0.00184 0.00277 -0.01869 -0.01558 2.35121 D95 0.57446 0.00187 0.00014 -0.00354 -0.00275 0.57171 D96 1.41882 -0.00561 0.00479 -0.04638 -0.04192 1.37690 D97 -1.48695 -0.00365 0.00240 -0.01869 -0.01641 -1.50336 D98 1.50235 0.00348 -0.00213 0.01523 0.01323 1.51558 D99 -1.39398 0.00571 -0.00559 0.04691 0.04166 -1.35232 D100 -2.37217 0.00234 -0.00330 0.02383 0.02015 -2.35202 D101 -0.57332 -0.00150 -0.00071 0.00781 0.00636 -0.56697 D102 0.51813 0.00126 -0.00046 -0.00176 -0.00221 0.51593 D103 2.31698 -0.00259 0.00213 -0.01778 -0.01600 2.30098 D104 0.89703 -0.00087 0.00386 -0.01317 -0.00972 0.88731 D105 3.04714 -0.00135 0.00162 -0.01152 -0.01028 3.03685 D106 -1.98303 0.00141 0.00010 0.02098 0.02087 -1.96216 D107 0.16707 0.00093 -0.00215 0.02263 0.02031 0.18738 D108 1.98893 -0.00133 -0.00058 -0.01976 -0.02015 1.96879 D109 -0.16675 -0.00092 0.00212 -0.02249 -0.02019 -0.18694 D110 -0.88954 0.00085 -0.00448 0.01377 0.00970 -0.87984 D111 -3.04522 0.00127 -0.00177 0.01104 0.00965 -3.03556 D112 -0.51856 -0.00126 0.00050 0.00155 0.00204 -0.51652 D113 -2.31687 0.00258 -0.00213 0.01768 0.01588 -2.30099 D114 2.37064 -0.00225 0.00342 -0.02326 -0.01947 2.35117 D115 0.57232 0.00159 0.00079 -0.00713 -0.00562 0.56670 D116 1.39701 -0.00554 0.00535 -0.04564 -0.04064 1.35637 D117 -1.49802 -0.00338 0.00178 -0.01452 -0.01287 -1.51089 D118 0.95090 -0.00437 0.00426 -0.05667 -0.05270 0.89821 D119 -0.78447 -0.00276 0.00309 -0.04313 -0.04058 -0.82505 D120 -0.94953 0.00436 -0.00437 0.05688 0.05281 -0.89672 D121 0.78584 0.00281 -0.00321 0.04365 0.04099 0.82684 D122 -0.94590 0.00388 -0.00462 0.05238 0.04797 -0.89793 D123 0.78661 0.00257 -0.00320 0.04055 0.03787 0.82448 D124 0.94940 -0.00388 0.00472 -0.05226 -0.04777 0.90162 D125 -0.78631 -0.00239 0.00291 -0.03876 -0.03636 -0.82266 D126 -0.95007 0.00392 -0.00466 0.05260 0.04818 -0.90189 D127 0.78627 0.00241 -0.00291 0.03895 0.03656 0.82283 D128 0.94509 -0.00399 0.00468 -0.05345 -0.04896 0.89612 D129 -0.78746 -0.00266 0.00327 -0.04130 -0.03856 -0.82602 D130 -1.80743 0.00791 0.01979 0.08335 0.10130 -1.70613 D131 1.67189 -0.00398 -0.00859 -0.00028 -0.00703 1.66486 D132 1.76506 -0.00034 -0.01575 0.02687 0.01213 1.77720 D133 -1.69275 0.00732 0.00978 0.09852 0.10729 -1.58546 D134 -1.75706 0.00249 0.01533 0.03868 0.05548 -1.70159 D135 1.39622 0.00102 0.01437 0.01586 0.03169 1.42791 D136 1.71000 -0.00125 -0.01145 -0.02009 -0.03299 1.67702 D137 -1.41990 -0.00272 -0.01241 -0.04291 -0.05678 -1.47667 D138 -1.70295 0.00554 0.01073 0.08227 0.09411 -1.60885 D139 1.52446 -0.00292 0.00405 -0.03323 -0.03030 1.49416 D140 -2.70086 -0.01270 0.00668 -0.18115 -0.17339 -2.87425 D141 0.34091 -0.00107 0.01529 -0.04449 -0.03029 0.31062 D142 -2.70808 -0.00848 0.00744 -0.13278 -0.12532 -2.83341 D143 0.42127 -0.00692 0.00847 -0.10893 -0.10046 0.32081 Item Value Threshold Converged? Maximum Force 0.078572 0.000450 NO RMS Force 0.008432 0.000300 NO Maximum Displacement 0.731658 0.001800 NO RMS Displacement 0.096906 0.001200 NO Predicted change in Energy=-3.603050D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.857089 -0.288119 2.473429 2 48 0 -1.519723 0.194618 -3.471054 3 48 0 2.463172 1.755799 -2.095164 4 48 0 1.763149 -2.679061 -2.362711 5 48 0 -3.636658 -1.870198 -0.622209 6 48 0 -2.940575 2.499004 -0.382107 7 48 0 0.172663 3.713333 0.694814 8 48 0 3.396987 0.891346 1.809922 9 48 0 2.888363 -2.576342 1.586698 10 48 0 -1.079344 -4.132951 0.222546 11 48 0 -0.699221 4.185477 -3.043003 12 48 0 -1.992421 -3.866787 -3.514759 13 48 0 5.264797 -1.015601 -1.011543 14 16 0 -1.478818 -0.880230 5.067426 15 6 0 -2.839241 -0.399741 6.061007 16 6 0 -2.628061 0.652968 6.896432 17 6 0 -2.981247 2.068573 6.856468 18 6 0 -4.080754 -1.257005 6.234298 19 8 0 -5.070665 -0.851098 5.392891 20 8 0 -2.030249 2.860170 6.300409 21 1 0 -5.965329 -1.191759 5.667600 22 1 0 -2.162022 3.830296 6.490731 23 8 0 -4.138347 -2.192388 7.029786 24 8 0 -4.100458 2.400746 7.281574 25 34 0 -2.242743 4.789204 0.735055 26 34 0 1.509278 4.221880 -1.663647 27 34 0 0.966995 1.834573 2.441460 28 34 0 -2.732172 2.560436 -3.131033 29 34 0 1.188420 -0.238503 -3.480432 30 34 0 4.651204 1.477696 -0.579672 31 34 0 4.486381 -1.134214 3.102224 32 34 0 3.923392 -3.245428 -0.879610 33 34 0 0.269738 -2.799542 2.118751 34 34 0 0.075153 -4.756275 -2.202877 35 34 0 -3.704519 -4.346928 0.281608 36 34 0 -3.177844 0.213217 1.001141 37 34 0 -3.416431 -1.691985 -3.367460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 6.000750 0.000000 3 Cd 6.006145 4.493753 0.000000 4 Cd 5.997541 4.501523 4.497732 0.000000 5 Cd 4.451062 4.106191 7.247440 5.730753 0.000000 6 Cd 4.501450 4.107385 5.717290 7.270500 4.430813 7 Cd 4.498386 5.709639 4.106379 7.262287 6.886312 8 Cd 4.464139 7.249012 4.107187 5.729581 7.938107 9 Cd 4.477797 7.258808 5.701257 4.107857 6.924869 10 Cd 4.460785 5.706529 7.252487 4.108177 3.517601 11 Cd 7.104154 4.096755 4.099081 7.324476 7.152620 12 Cd 7.067831 4.089054 7.313073 4.103927 3.880300 13 Cd 7.081789 7.317345 4.087052 4.105398 8.950856 14 S 2.732392 8.605964 8.590148 8.303800 6.165084 15 C 4.100257 9.641295 9.964189 9.865917 6.889375 16 C 4.856434 10.436631 10.391617 10.775754 7.994598 17 C 5.410830 10.597427 10.481949 11.403622 8.477858 18 C 5.047266 10.141989 11.012715 10.491997 6.898181 19 O 5.156979 9.605844 10.937348 10.497230 6.267085 20 O 5.092524 10.141365 9.586246 10.960045 8.536952 21 H 6.092078 10.256727 11.831662 11.243991 6.741267 22 H 5.899400 10.623929 9.970635 11.668854 9.233856 23 O 5.929021 11.082537 11.934528 11.103311 7.675189 24 O 6.392785 11.275913 11.463874 12.377341 8.995880 25 Se 5.542670 6.270911 6.273542 9.023210 6.937780 26 Se 6.561644 5.353541 2.679119 6.940903 8.042304 27 Se 2.798951 6.620502 4.777626 6.639790 6.656201 28 Se 6.560503 2.680063 5.358364 6.946262 5.171345 29 Se 6.295635 2.742575 2.742481 2.745166 5.840654 30 Se 6.540705 6.934459 2.676105 5.366443 8.938616 31 Se 5.446461 9.002615 6.281592 6.298259 8.966429 32 Se 6.545345 6.940966 5.349961 2.680860 7.688425 33 Se 2.775388 6.588861 6.581745 4.725282 4.861735 34 Se 6.534625 5.353807 6.936955 2.681361 4.960393 35 Se 5.420873 6.283427 8.996262 6.298381 2.637363 36 Se 2.793721 4.769721 6.617230 6.640346 2.680745 37 Se 6.529705 2.677220 6.933664 5.367671 2.759830 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.510927 0.000000 8 Cd 6.895959 4.427566 0.000000 9 Cd 7.975704 6.908726 3.511892 0.000000 10 Cd 6.914666 7.959568 6.913817 4.475114 0.000000 11 Cd 3.866294 3.867089 7.154097 8.945786 8.944525 12 Cd 7.157918 8.936795 8.946383 7.177197 3.856423 13 Cd 8.948562 7.155718 3.884047 3.851519 7.175581 14 S 6.576729 6.553468 6.125625 5.836483 5.849157 15 C 7.065883 7.401686 7.656968 7.586994 7.149946 16 C 7.515494 7.461230 7.888638 8.309793 8.357290 17 C 7.251475 7.114658 8.217990 9.154127 9.278203 18 C 7.693141 8.572146 8.950258 8.479943 7.308946 19 O 7.007928 8.390378 9.358146 8.989422 7.309833 20 O 6.753899 6.083042 7.314071 8.715932 9.313880 21 H 7.705181 9.298573 10.337986 9.846761 7.884927 22 H 7.043748 6.249567 7.839004 9.518453 10.191940 23 O 8.853246 9.674410 9.671487 8.896589 7.711148 24 O 7.751580 7.960392 9.403666 10.297895 10.081974 25 Se 2.641976 2.644485 6.939394 9.016918 9.012270 26 Se 4.940834 2.758169 5.169292 7.660446 8.947730 27 Se 4.866529 2.685419 2.682047 4.886557 6.687482 28 Se 2.757499 4.940075 8.047701 8.957337 7.666796 29 Se 5.843129 5.837932 5.843130 5.833618 5.832796 30 Se 7.662716 5.165241 2.761708 4.923006 8.059906 31 Se 8.972208 6.921163 2.638128 2.632531 6.947105 32 Se 8.964377 8.060468 4.962216 2.757106 5.199021 33 Se 6.680942 6.667425 4.847445 2.681436 2.682087 34 Se 8.065289 8.952116 7.683278 5.198764 2.757548 35 Se 6.920326 8.953830 8.955816 6.950131 2.634543 36 Se 2.682255 4.854950 6.659008 6.702492 4.888670 37 Se 5.167510 7.655137 8.938767 8.066982 4.930358 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.169080 0.000000 13 Cd 8.169917 8.189173 0.000000 14 S 9.594176 9.101495 9.080117 0.000000 15 C 10.415704 10.219237 10.773842 1.751805 0.000000 16 C 10.723405 11.367723 11.296786 2.648909 1.360415 17 C 10.377304 11.990355 11.807411 3.762101 2.597210 18 C 11.274914 10.306125 11.827924 2.876390 1.518646 19 O 10.753646 9.895261 12.160000 3.606680 2.372627 20 O 9.530342 11.899197 11.031950 3.976796 3.367313 21 H 11.511783 10.356422 13.067429 4.537184 3.248767 22 H 9.651841 12.624725 11.615699 4.968060 4.305403 23 O 12.408296 10.890181 12.428472 3.556081 2.416567 24 O 11.015923 12.660434 12.967467 4.747657 3.305024 25 Se 4.125612 9.646230 9.649327 7.176036 7.459673 26 Se 2.604115 9.006389 6.477682 8.959218 9.996963 27 Se 6.195350 8.760148 6.206272 4.499761 5.707951 28 Se 2.604111 6.481024 9.012868 8.979076 9.657521 29 Se 4.829713 4.825284 4.828679 8.977296 10.357948 30 Se 6.482833 9.017537 2.603755 8.661796 10.184800 31 Se 9.641234 9.655377 4.188446 6.285708 7.934645 32 Se 9.014831 6.505916 2.605552 8.375278 10.099669 33 Se 8.739169 6.163830 6.158879 3.928854 5.564726 34 Se 9.014454 2.605203 6.507252 8.384263 9.785952 35 Se 9.637779 4.192162 9.654978 6.314728 7.051981 36 Se 6.186883 6.200404 8.765790 4.540594 5.108093 37 Se 6.483291 2.603702 9.020618 8.692560 9.534098 16 17 18 19 20 16 C 0.000000 17 C 1.459547 0.000000 18 C 2.489324 3.557454 0.000000 19 O 3.238698 3.877139 1.361121 0.000000 20 O 2.363126 1.356548 4.600007 4.882748 0.000000 21 H 4.006296 4.576889 1.969017 0.995961 5.683610 22 H 3.236850 1.977008 5.443153 5.619689 0.997363 23 O 3.224096 4.418677 1.229252 2.312509 5.523079 24 O 2.317546 1.242451 3.804776 3.883674 2.336561 25 Se 7.430982 6.739355 8.377147 7.842550 5.894021 26 Se 10.155277 9.868835 11.119539 10.900710 8.820923 27 Se 5.845288 5.927535 7.030166 7.237203 4.992675 28 Se 10.207808 10.002707 10.202987 9.474407 9.462274 29 Se 11.092319 11.382452 11.098536 10.875995 10.752974 30 Se 10.467092 10.672377 11.408587 11.645150 9.689611 31 Se 8.258651 8.950847 9.122542 9.831808 8.285527 32 Se 10.889713 11.651591 10.891642 11.223642 11.147952 33 Se 6.568356 7.530831 6.184168 6.560208 7.403279 34 Se 10.925415 11.746994 10.035057 9.971235 11.608136 35 Se 8.361436 9.214692 6.717417 6.341324 9.537892 36 Se 5.937180 6.145392 5.510239 4.899286 6.033703 37 Se 10.557832 10.902288 9.634536 8.954737 10.775495 21 22 23 24 25 21 H 0.000000 22 H 6.353245 0.000000 23 O 2.488909 6.361538 0.000000 24 O 4.357608 2.535069 4.600186 0.000000 25 Se 8.599974 5.835566 9.589555 7.211986 0.000000 26 Se 11.786619 8.951294 12.190745 10.714599 4.489241 27 Se 8.223367 5.492746 7.958245 7.030386 4.684451 28 Se 10.096941 9.721932 11.305260 10.503337 4.489275 29 Se 11.652094 11.278505 11.943901 12.278380 7.404124 30 Se 12.604172 10.096801 12.191373 11.800119 7.760225 31 Se 10.762096 8.962678 9.535797 10.183158 9.272081 32 Se 12.036209 11.892017 11.342799 12.761911 10.255910 33 Se 7.352235 8.305566 6.627075 8.532078 8.112721 34 Se 10.542182 12.422278 10.467529 12.594185 10.252817 35 Se 6.638920 10.382653 7.097052 9.730745 9.263439 36 Se 5.614256 6.652124 6.561559 6.714189 4.678127 37 Se 9.401032 11.368952 10.434284 11.428922 7.759767 26 27 28 29 30 26 Se 0.000000 27 Se 4.779666 0.000000 28 Se 4.785761 6.727808 0.000000 29 Se 4.826870 6.278175 4.829822 0.000000 30 Se 4.310133 4.777866 7.886444 4.832248 0.000000 31 Se 7.763016 4.651492 10.227974 7.416887 4.517256 32 Se 7.886910 6.751015 9.114466 4.825551 4.788275 33 Se 8.071144 4.697375 8.080907 6.225250 6.691300 34 Se 9.107950 8.111999 7.891565 4.825118 7.901736 35 Se 10.217248 8.043566 7.765517 7.414374 10.221847 36 Se 6.718600 4.677928 4.773146 6.273181 8.086524 37 Se 7.882854 8.086692 4.313606 4.830116 9.105239 31 32 33 34 35 31 Se 0.000000 32 Se 4.541937 0.000000 33 Se 4.639033 4.747438 0.000000 34 Se 7.792456 4.340811 4.747961 0.000000 35 Se 9.239494 7.794020 4.643728 4.541602 0.000000 36 Se 8.060427 8.119545 4.712918 6.748598 4.646508 37 Se 10.228508 7.904150 6.701718 4.789288 4.521882 36 37 36 Se 0.000000 37 Se 4.771938 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 1.497909 0.173561 2.337040 2 48 0 0.449943 0.728219 -3.545401 3 48 0 -1.848203 -2.689248 -1.747275 4 48 0 -3.232977 1.538788 -1.087192 5 48 0 2.237772 3.224120 -0.818691 6 48 0 3.589399 -0.941791 -1.489801 7 48 0 1.790937 -3.608020 -0.081481 8 48 0 -1.817995 -2.815231 2.357868 9 48 0 -2.938004 0.473764 2.869220 10 48 0 -0.647228 3.878684 1.084422 11 48 0 1.591300 -3.188408 -3.920550 12 48 0 -0.899843 4.497389 -2.713655 13 48 0 -5.085633 -1.734864 0.557543 14 16 0 2.566583 0.699523 4.796160 15 6 0 4.233089 0.821595 5.322162 16 6 0 4.759603 -0.289030 5.905277 17 6 0 5.653670 -1.348929 5.449717 18 6 0 4.974980 2.143060 5.420212 19 8 0 5.733234 2.356091 4.310113 20 8 0 5.013666 -2.431845 4.941867 21 1 0 6.432295 3.050369 4.455820 22 1 0 5.599187 -3.235053 4.859694 23 8 0 4.866885 2.897410 6.384749 24 8 0 6.877688 -1.150068 5.526663 25 34 0 4.317904 -3.394467 -0.831240 26 34 0 0.150570 -4.429197 -2.141181 27 34 0 0.845448 -2.544621 2.195953 28 34 0 2.597700 -0.790583 -4.058355 29 34 0 -2.041420 -0.188723 -2.856890 30 34 0 -3.364509 -3.661329 0.231970 31 34 0 -3.216213 -1.714758 4.305601 32 34 0 -4.858944 0.834717 0.924653 33 34 0 -0.643838 1.861789 2.852392 34 34 0 -2.637674 4.138100 -0.806318 35 34 0 1.511792 5.314184 0.616673 36 34 0 3.235854 1.009863 0.315896 37 34 0 1.287128 3.267529 -3.409261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0135928 0.0134605 0.0124651 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 3942.7764382967 Hartrees. Warning! Se atom 26 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 32 may be hypervalent but has no d functions. Warning! Se atom 34 may be hypervalent but has no d functions. Warning! Se atom 37 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14200 LenP2D= 36451. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.26148512 A.U. after 22 cycles Convg = 0.9346D-08 -V/T = 2.1788 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14200 LenP2D= 36451. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.002610898 0.005447408 -0.015744670 2 48 0.004861138 -0.000292030 0.001382606 3 48 -0.003314121 -0.003582160 -0.001443364 4 48 -0.001649160 0.005012044 -0.000735399 5 48 -0.002234591 -0.003295463 0.009548460 6 48 -0.001075967 0.003029254 0.010213191 7 48 -0.006774624 0.000523014 0.008379246 8 48 -0.001950544 -0.003109720 0.009719037 9 48 -0.000296324 0.002336172 0.010051320 10 48 -0.006779314 -0.000008599 0.007920970 11 48 -0.002972738 -0.001722539 0.010744165 12 48 -0.002002465 0.001774632 0.010349922 13 48 -0.005486494 0.000460299 0.009219934 14 16 0.007946324 -0.002075134 0.010145808 15 6 -0.010590519 0.000655830 0.017175185 16 6 0.002937545 -0.000713193 -0.027136385 17 6 0.001937171 -0.008478974 -0.001119831 18 6 0.005620075 -0.004521706 -0.002007137 19 8 -0.013916661 0.005826090 0.004997123 20 8 0.003836672 0.013338589 0.009033906 21 1 0.008453011 -0.001837993 -0.007320815 22 1 -0.000901158 -0.009071715 -0.006851773 23 8 -0.002850096 -0.001815167 0.003825971 24 8 -0.002226076 0.004175711 0.005904114 25 34 0.002677187 -0.000238348 -0.006619568 26 34 0.008069444 0.005147629 -0.007566155 27 34 -0.000032319 0.000194423 -0.001502006 28 34 -0.003649162 0.000392567 -0.011709612 29 34 -0.000103886 -0.000295056 0.000467797 30 34 0.007467291 0.005587557 -0.007394679 31 34 0.003037609 -0.000070547 -0.006590003 32 34 0.005033262 -0.006876902 -0.008285582 33 34 0.000044625 -0.000219210 -0.000040286 34 34 0.005698343 -0.006573423 -0.007935939 35 34 0.001893457 -0.000517006 -0.006820191 36 34 0.000400243 0.000230083 -0.000979667 37 34 -0.003718077 0.001183584 -0.011275691 ------------------------------------------------------------------- Cartesian Forces: Max 0.027136385 RMS 0.006526994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019971620 RMS 0.003617625 Search for a local minimum. Step number 5 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.76D-02 DEPred=-3.60D-02 R= 1.04D+00 SS= 1.41D+00 RLast= 5.57D-01 DXNew= 8.4853D-01 1.6705D+00 Trust test= 1.04D+00 RLast= 5.57D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.00237 0.00240 0.00506 Eigenvalues --- 0.00611 0.00631 0.00894 0.00925 0.00930 Eigenvalues --- 0.01212 0.01293 0.01323 0.01494 0.01627 Eigenvalues --- 0.01633 0.01898 0.01905 0.02077 0.02456 Eigenvalues --- 0.02623 0.02681 0.03621 0.03861 0.03997 Eigenvalues --- 0.04565 0.05010 0.05284 0.05301 0.05457 Eigenvalues --- 0.06556 0.06575 0.06715 0.07406 0.07539 Eigenvalues --- 0.07630 0.07659 0.07776 0.08012 0.08425 Eigenvalues --- 0.08617 0.08764 0.08779 0.08820 0.08980 Eigenvalues --- 0.08998 0.09054 0.09061 0.09245 0.09267 Eigenvalues --- 0.09296 0.09436 0.09508 0.09553 0.09615 Eigenvalues --- 0.09814 0.09928 0.10026 0.10538 0.10629 Eigenvalues --- 0.10671 0.10896 0.10915 0.11009 0.11160 Eigenvalues --- 0.11445 0.11503 0.11670 0.11858 0.11920 Eigenvalues --- 0.12034 0.12857 0.12865 0.13543 0.14135 Eigenvalues --- 0.14166 0.15584 0.15741 0.15769 0.16002 Eigenvalues --- 0.16240 0.17040 0.17075 0.17237 0.17402 Eigenvalues --- 0.19161 0.19354 0.19383 0.22531 0.24764 Eigenvalues --- 0.24917 0.24995 0.24999 0.25094 0.25311 Eigenvalues --- 0.27787 0.28456 0.28538 0.39312 0.40986 Eigenvalues --- 0.54444 0.55463 0.64270 0.80119 0.81930 RFO step: Lambda=-3.92064971D-02 EMin= 2.30488793D-03 Quartic linear search produced a step of 0.83471. Iteration 1 RMS(Cart)= 0.14371288 RMS(Int)= 0.00982859 Iteration 2 RMS(Cart)= 0.02683006 RMS(Int)= 0.00222011 Iteration 3 RMS(Cart)= 0.00059476 RMS(Int)= 0.00219183 Iteration 4 RMS(Cart)= 0.00000255 RMS(Int)= 0.00219183 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16347 0.00723 0.05346 0.08625 0.13971 5.30319 R2 5.28925 0.00086 0.01380 -0.01358 0.00084 5.29009 R3 5.24472 0.00133 0.01636 -0.01197 0.00508 5.24981 R4 5.27937 0.00092 0.01359 -0.01275 0.00150 5.28087 R5 5.06459 0.00201 0.03683 0.01843 0.05522 5.11980 R6 5.18272 0.00058 0.01637 -0.00521 0.01073 5.19345 R7 5.05921 0.00244 0.04017 0.02130 0.06156 5.12077 R8 5.06280 0.00204 0.03709 0.01822 0.05532 5.11812 R9 5.18254 0.00060 0.01670 -0.00506 0.01124 5.19378 R10 5.05711 0.00242 0.03972 0.02082 0.06062 5.11772 R11 5.18761 0.00052 0.01676 -0.00453 0.01173 5.19934 R12 5.06609 0.00221 0.03782 0.01869 0.05645 5.12254 R13 5.06704 0.00224 0.03793 0.01933 0.05720 5.12423 R14 4.98389 -0.00089 0.01426 -0.00588 0.00773 4.99163 R15 5.06587 0.00098 0.02276 0.01000 0.03262 5.09850 R16 5.21532 0.00473 0.05752 0.04389 0.10130 5.31663 R17 4.99261 -0.00128 0.01047 -0.00930 0.00042 4.99303 R18 5.21092 0.00483 0.05862 0.04444 0.10286 5.31378 R19 5.06873 0.00057 0.01819 0.00711 0.02517 5.09390 R20 4.99735 -0.00152 0.00709 -0.01086 -0.00457 4.99278 R21 5.21218 0.00473 0.05811 0.04413 0.10202 5.31421 R22 5.07471 0.00016 0.01473 0.00495 0.01953 5.09423 R23 5.06833 0.00101 0.02278 0.01061 0.03323 5.10157 R24 5.21887 0.00473 0.05736 0.04388 0.10115 5.32002 R25 4.98534 -0.00086 0.01420 -0.00575 0.00781 4.99315 R26 4.97476 -0.00112 0.01259 -0.00801 0.00409 4.97885 R27 5.21018 0.00467 0.05726 0.04410 0.10129 5.31147 R28 5.06718 0.00150 0.02825 0.01645 0.04469 5.11187 R29 5.06841 0.00139 0.02793 0.01502 0.04291 5.11132 R30 5.21101 0.00468 0.05736 0.04415 0.10142 5.31243 R31 4.97856 -0.00110 0.01238 -0.00787 0.00399 4.98255 R32 4.92106 0.00004 0.02659 0.00759 0.03509 4.95615 R33 4.92106 0.00011 0.02686 0.00803 0.03580 4.95685 R34 4.92312 0.00009 0.02734 0.00698 0.03502 4.95814 R35 4.92028 -0.00003 0.02592 0.00617 0.03283 4.95311 R36 4.92038 -0.00006 0.02601 0.00603 0.03275 4.95313 R37 4.92378 0.00017 0.02747 0.00811 0.03624 4.96002 R38 3.31043 0.00332 0.01581 0.00715 0.02295 3.33339 R39 2.57081 -0.01210 0.10133 -0.11711 -0.01577 2.55504 R40 2.86982 0.00347 0.04784 -0.00792 0.03992 2.90975 R41 2.75814 -0.00086 0.07315 -0.04830 0.02485 2.78300 R42 2.56351 0.00365 0.03146 -0.01346 0.01799 2.58150 R43 2.34789 0.00514 0.01887 -0.00308 0.01579 2.36368 R44 2.57215 0.00659 0.02515 0.00064 0.02580 2.59794 R45 2.32295 0.00399 0.01062 -0.00323 0.00739 2.33034 R46 1.88209 -0.00898 -0.01306 -0.01026 -0.02331 1.85878 R47 1.88474 -0.01001 -0.01087 -0.01398 -0.02485 1.85990 A1 1.90020 -0.00127 -0.01244 -0.01248 -0.02464 1.87556 A2 1.58841 -0.00254 -0.01443 -0.04089 -0.05508 1.53333 A3 1.92855 -0.00194 -0.01724 -0.01627 -0.03316 1.89540 A4 2.00447 0.00144 0.01155 0.01803 0.02702 2.03148 A5 1.98151 0.00135 0.01073 0.01486 0.02309 2.00460 A6 2.01785 0.00156 0.01263 0.01955 0.02972 2.04757 A7 2.19760 0.00104 0.00578 0.00905 0.01360 2.21119 A8 1.87198 -0.00181 -0.00936 -0.01363 -0.02097 1.85101 A9 2.19989 0.00081 0.00428 0.00636 0.00964 2.20953 A10 2.19595 0.00110 0.00597 0.00916 0.01393 2.20988 A11 1.87083 -0.00193 -0.00978 -0.01446 -0.02220 1.84863 A12 2.20250 0.00087 0.00445 0.00706 0.01047 2.21297 A13 2.19170 0.00107 0.00583 0.00883 0.01363 2.20533 A14 2.19100 0.00100 0.00569 0.00853 0.01323 2.20423 A15 1.88666 -0.00201 -0.01041 -0.01487 -0.02360 1.86306 A16 2.12554 0.00467 0.02191 0.03530 0.05441 2.17994 A17 1.98622 -0.00277 -0.01551 -0.02815 -0.04220 1.94402 A18 2.13947 -0.00219 -0.01105 -0.01347 -0.02433 2.11514 A19 1.96304 -0.00259 -0.01392 -0.02996 -0.04253 1.92051 A20 2.14602 0.00445 0.02026 0.03789 0.05538 2.20140 A21 2.14096 -0.00213 -0.01103 -0.01480 -0.02556 2.11540 A22 1.96127 -0.00264 -0.01440 -0.03084 -0.04393 1.91734 A23 2.14707 0.00442 0.02021 0.03802 0.05562 2.20269 A24 2.14339 -0.00202 -0.01013 -0.01348 -0.02334 2.12004 A25 2.14188 -0.00220 -0.01072 -0.01326 -0.02377 2.11811 A26 2.12799 0.00486 0.02254 0.03692 0.05661 2.18461 A27 1.98158 -0.00293 -0.01640 -0.02991 -0.04480 1.93678 A28 2.00428 -0.00282 -0.01576 -0.02970 -0.04402 1.96026 A29 2.12255 0.00475 0.02171 0.03686 0.05553 2.17807 A30 2.12222 -0.00227 -0.01123 -0.01508 -0.02624 2.09598 A31 2.12190 -0.00226 -0.01145 -0.01524 -0.02660 2.09530 A32 2.12438 0.00472 0.02205 0.03702 0.05619 2.18057 A33 2.00263 -0.00278 -0.01576 -0.02925 -0.04360 1.95903 A34 2.33049 0.00789 0.03800 0.06103 0.09577 2.42626 A35 2.33332 0.00787 0.03830 0.06114 0.09680 2.43012 A36 2.33197 0.00783 0.03835 0.06082 0.09641 2.42838 A37 2.28593 -0.01551 -0.04380 -0.01855 -0.06235 2.22358 A38 2.02639 -0.01997 -0.04976 -0.07878 -0.13521 1.89118 A39 2.14689 0.00517 0.01191 0.03536 0.04098 2.18787 A40 2.08707 0.01548 0.05775 0.06443 0.11605 2.20312 A41 2.34080 0.01963 0.10491 0.07782 0.18273 2.52353 A42 1.99057 0.00134 0.02242 -0.00818 0.01171 2.00228 A43 2.05773 0.00190 0.01051 0.00372 0.01170 2.06943 A44 2.23413 -0.00308 -0.03027 0.01015 -0.02265 2.21148 A45 1.93444 -0.00286 -0.02492 -0.01243 -0.03763 1.89681 A46 2.14324 0.00363 0.01481 0.01460 0.02914 2.17238 A47 2.20544 -0.00077 0.01011 -0.00235 0.00749 2.21293 A48 1.96146 0.00254 0.04560 0.00212 0.04772 2.00918 A49 1.97878 0.00176 0.05903 -0.00991 0.04912 2.02789 A50 1.45267 0.00131 0.01708 0.02200 0.03573 1.48840 A51 1.71181 -0.00021 -0.00366 -0.00609 -0.01014 1.70167 A52 1.77601 -0.00261 -0.00567 -0.00450 -0.01479 1.76122 A53 1.61017 -0.00463 -0.02620 -0.04750 -0.07030 1.53987 A54 1.92329 -0.00098 -0.00299 -0.00427 -0.00743 1.91586 A55 1.90333 -0.00094 -0.00221 -0.00433 -0.00688 1.89644 A56 1.94001 0.00232 0.01223 0.01213 0.02460 1.96461 A57 1.71227 -0.00016 -0.00342 -0.00574 -0.00952 1.70275 A58 1.77417 -0.00255 -0.00540 -0.00447 -0.01448 1.75969 A59 1.61001 -0.00467 -0.02654 -0.04812 -0.07120 1.53881 A60 1.92028 0.00075 0.00665 0.00814 0.01384 1.93412 A61 1.92383 0.00089 0.00713 0.00883 0.01490 1.93872 A62 1.92146 0.00081 0.00697 0.00821 0.01412 1.93558 A63 1.71201 -0.00009 -0.00349 -0.00639 -0.01014 1.70187 A64 1.77038 -0.00255 -0.00622 -0.00551 -0.01585 1.75453 A65 1.61804 -0.00450 -0.02521 -0.04537 -0.06742 1.55062 A66 1.45850 0.00136 0.01754 0.02379 0.03804 1.49654 A67 1.71237 0.00004 -0.00247 -0.00476 -0.00738 1.70499 A68 1.77832 -0.00272 -0.00732 -0.00715 -0.01857 1.75975 A69 1.60168 -0.00447 -0.02471 -0.04373 -0.06519 1.53649 A70 1.92467 -0.00105 -0.00351 -0.00549 -0.00918 1.91549 A71 1.91346 -0.00117 -0.00455 -0.00731 -0.01199 1.90147 A72 1.97394 0.00233 0.01122 0.01261 0.02414 1.99808 A73 1.71215 0.00003 -0.00230 -0.00479 -0.00725 1.70489 A74 1.77736 -0.00272 -0.00743 -0.00756 -0.01902 1.75834 A75 1.60427 -0.00442 -0.02427 -0.04299 -0.06407 1.54020 A76 1.46098 0.00139 0.01754 0.02364 0.03800 1.49898 A77 1.89847 -0.00096 -0.00257 -0.00464 -0.00754 1.89093 A78 1.92967 -0.00109 -0.00381 -0.00426 -0.00824 1.92142 A79 1.94459 0.00240 0.01290 0.01333 0.02656 1.97115 A80 1.71179 -0.00009 -0.00328 -0.00658 -0.01010 1.70169 A81 1.77108 -0.00257 -0.00635 -0.00561 -0.01607 1.75500 A82 1.61679 -0.00453 -0.02530 -0.04551 -0.06764 1.54915 D1 1.70058 0.00018 -0.00006 0.00989 0.00961 1.71019 D2 -2.54485 0.00049 0.00402 0.01083 0.01455 -2.53030 D3 -0.48682 0.00068 0.00736 0.01092 0.01879 -0.46803 D4 -2.29760 0.00063 0.01005 -0.00704 0.00293 -2.29467 D5 1.85164 -0.00101 -0.00181 -0.01655 -0.01837 1.83326 D6 2.23501 0.00369 0.02861 0.04022 0.07019 2.30520 D7 0.10106 0.00204 0.01676 0.03071 0.04889 0.14995 D8 -0.14144 -0.00188 -0.01415 -0.02707 -0.04239 -0.18383 D9 -2.27538 -0.00353 -0.02600 -0.03658 -0.06369 -2.33908 D10 -2.03812 0.00031 0.00142 0.00054 0.00199 -2.03613 D11 2.06065 -0.00111 -0.00723 -0.00655 -0.01392 2.04673 D12 -0.09402 -0.00210 -0.01728 -0.03044 -0.04914 -0.14317 D13 -2.27844 -0.00352 -0.02593 -0.03753 -0.06505 -2.34349 D14 2.26620 0.00349 0.02549 0.03619 0.06331 2.32950 D15 0.08178 0.00208 0.01684 0.02910 0.04740 0.12918 D16 -1.86225 0.00135 0.00425 0.01951 0.02381 -1.83844 D17 2.28039 -0.00030 -0.00769 0.00870 0.00103 2.28142 D18 2.28034 0.00349 0.02589 0.03740 0.06447 2.34481 D19 0.13979 0.00184 0.01394 0.02659 0.04169 0.18148 D20 -0.09001 -0.00206 -0.01669 -0.02972 -0.04795 -0.13795 D21 -2.23056 -0.00371 -0.02864 -0.04053 -0.07072 -2.30128 D22 -1.56059 0.00190 0.00833 0.01075 0.01797 -1.54262 D23 0.08007 -0.00336 -0.02078 -0.04091 -0.05936 0.02071 D24 1.41185 0.00218 0.01277 0.02186 0.03283 1.44468 D25 3.05251 -0.00308 -0.01634 -0.02980 -0.04450 3.00801 D26 0.41430 -0.00109 -0.00787 -0.00697 -0.01434 0.39996 D27 2.53656 0.00100 0.00959 0.01442 0.02328 2.55984 D28 -2.52712 -0.00119 -0.01188 -0.01836 -0.02951 -2.55663 D29 -0.40486 0.00090 0.00558 0.00303 0.00811 -0.39674 D30 -1.41471 -0.00206 -0.01162 -0.01986 -0.02970 -1.44440 D31 -3.06178 0.00305 0.01631 0.02942 0.04426 -3.01752 D32 1.55744 -0.00175 -0.00699 -0.00841 -0.01435 1.54309 D33 -0.08963 0.00336 0.02095 0.04087 0.05960 -0.03003 D34 1.55875 -0.00190 -0.00858 -0.01066 -0.01812 1.54063 D35 -0.08226 0.00334 0.02029 0.04047 0.05848 -0.02378 D36 -1.41291 -0.00219 -0.01260 -0.02162 -0.03241 -1.44532 D37 -3.05392 0.00306 0.01627 0.02951 0.04419 -3.00973 D38 -0.41272 0.00109 0.00813 0.00721 0.01484 -0.39788 D39 -2.53639 -0.00104 -0.00940 -0.01452 -0.02317 -2.55956 D40 2.52732 0.00118 0.01159 0.01830 0.02914 2.55646 D41 0.40365 -0.00095 -0.00594 -0.00344 -0.00887 0.39478 D42 1.41450 0.00209 0.01145 0.02005 0.02973 1.44423 D43 3.06280 -0.00298 -0.01641 -0.02903 -0.04398 3.01882 D44 -1.55634 0.00177 0.00723 0.00879 0.01499 -1.54136 D45 0.09196 -0.00330 -0.02063 -0.04030 -0.05872 0.03324 D46 -2.53266 -0.00115 -0.01204 -0.01916 -0.03061 -2.56326 D47 -0.41110 0.00090 0.00524 0.00221 0.00688 -0.40421 D48 0.40954 -0.00093 -0.00549 -0.00294 -0.00789 0.40166 D49 2.53111 0.00113 0.01179 0.01843 0.02960 2.56071 D50 1.55562 -0.00172 -0.00593 -0.00554 -0.01037 1.54526 D51 -0.07710 0.00332 0.02140 0.04182 0.06098 -0.01612 D52 -1.41557 -0.00215 -0.01286 -0.02124 -0.03229 -1.44786 D53 -3.04829 0.00289 0.01447 0.02613 0.03906 -3.00923 D54 -1.55544 0.00173 0.00612 0.00624 0.01127 -1.54417 D55 0.07976 -0.00326 -0.02073 -0.04043 -0.05895 0.02081 D56 1.41585 0.00216 0.01306 0.02197 0.03323 1.44907 D57 3.05104 -0.00282 -0.01379 -0.02470 -0.03700 3.01405 D58 -1.37743 0.00519 0.03472 0.05593 0.09214 -1.28529 D59 1.50166 0.00364 0.01317 0.02765 0.04128 1.54294 D60 0.90476 -0.00079 -0.00875 -0.01058 -0.02149 0.88328 D61 3.03629 -0.00126 -0.00692 -0.01042 -0.01977 3.01652 D62 -1.95118 0.00086 0.01474 0.02145 0.03504 -1.91614 D63 0.18034 0.00039 0.01657 0.02160 0.03676 0.21710 D64 -2.34997 0.00139 0.01351 0.01739 0.02892 -2.32104 D65 -0.56996 -0.00192 0.00269 0.00415 0.00268 -0.56729 D66 0.52675 0.00098 -0.00322 -0.00289 -0.00621 0.52054 D67 2.30675 -0.00233 -0.01404 -0.01613 -0.03246 2.27430 D68 -1.53800 -0.00345 -0.01151 -0.02846 -0.04056 -1.57856 D69 1.33588 -0.00497 -0.03297 -0.05899 -0.09352 1.24236 D70 2.35402 -0.00168 -0.01569 -0.02108 -0.03448 2.31954 D71 0.57189 0.00164 -0.00566 -0.00873 -0.00950 0.56239 D72 -0.52076 -0.00133 0.00072 0.00003 0.00092 -0.51984 D73 -2.30288 0.00199 0.01075 0.01238 0.02590 -2.27698 D74 -0.91707 0.00102 0.01084 0.01473 0.02747 -0.88960 D75 -3.03048 0.00137 0.00800 0.01453 0.02482 -3.00566 D76 1.92990 -0.00057 -0.01252 -0.01993 -0.03145 1.89846 D77 -0.18350 -0.00022 -0.01537 -0.02012 -0.03410 -0.21760 D78 1.53933 0.00352 0.01218 0.02878 0.04152 1.58085 D79 -1.34171 0.00492 0.03239 0.05752 0.09139 -1.25032 D80 -2.35813 0.00160 0.01433 0.01983 0.03198 -2.32615 D81 -0.57415 -0.00177 0.00407 0.00753 0.00683 -0.56732 D82 0.52354 0.00131 -0.00111 0.00005 -0.00126 0.52228 D83 2.30752 -0.00205 -0.01137 -0.01224 -0.02641 2.28111 D84 0.92278 -0.00086 -0.00945 -0.01248 -0.02383 0.89895 D85 3.03493 -0.00116 -0.00615 -0.01278 -0.02126 3.01367 D86 -1.93144 0.00062 0.01280 0.02055 0.03236 -1.89908 D87 0.18071 0.00032 0.01609 0.02025 0.03493 0.21564 D88 1.94464 -0.00082 -0.01458 -0.02197 -0.03536 1.90928 D89 -0.17920 -0.00047 -0.01723 -0.02155 -0.03730 -0.21650 D90 -0.91155 0.00081 0.00886 0.01019 0.02129 -0.89026 D91 -3.03539 0.00117 0.00620 0.01061 0.01936 -3.01603 D92 -0.52669 -0.00100 0.00342 0.00251 0.00600 -0.52069 D93 -2.30620 0.00230 0.01413 0.01564 0.03204 -2.27416 D94 2.35121 -0.00134 -0.01301 -0.01735 -0.02835 2.32286 D95 0.57171 0.00195 -0.00229 -0.00422 -0.00231 0.56940 D96 1.37690 -0.00527 -0.03499 -0.05671 -0.09329 1.28361 D97 -1.50336 -0.00374 -0.01370 -0.02860 -0.04284 -1.54621 D98 1.51558 0.00353 0.01104 0.02322 0.03482 1.55040 D99 -1.35232 0.00532 0.03478 0.05738 0.09386 -1.25845 D100 -2.35202 0.00175 0.01682 0.02377 0.03831 -2.31371 D101 -0.56697 -0.00168 0.00531 0.00956 0.01014 -0.55683 D102 0.51593 0.00117 -0.00184 -0.00142 -0.00325 0.51268 D103 2.30098 -0.00227 -0.01336 -0.01562 -0.03142 2.26956 D104 0.88731 -0.00081 -0.00811 -0.01160 -0.02204 0.86528 D105 3.03685 -0.00145 -0.00858 -0.01618 -0.02734 3.00952 D106 -1.96216 0.00109 0.01742 0.02633 0.04261 -1.91956 D107 0.18738 0.00045 0.01695 0.02176 0.03730 0.22468 D108 1.96879 -0.00101 -0.01682 -0.02468 -0.04042 1.92836 D109 -0.18694 -0.00043 -0.01685 -0.02104 -0.03650 -0.22344 D110 -0.87984 0.00078 0.00809 0.01126 0.02157 -0.85827 D111 -3.03556 0.00136 0.00806 0.01491 0.02550 -3.01007 D112 -0.51652 -0.00120 0.00170 0.00030 0.00204 -0.51449 D113 -2.30099 0.00223 0.01326 0.01484 0.03055 -2.27044 D114 2.35117 -0.00169 -0.01625 -0.02296 -0.03696 2.31420 D115 0.56670 0.00174 -0.00469 -0.00842 -0.00845 0.55825 D116 1.35637 -0.00513 -0.03392 -0.05478 -0.09042 1.26596 D117 -1.51089 -0.00343 -0.01074 -0.02241 -0.03372 -1.54460 D118 0.89821 -0.00421 -0.04399 -0.08825 -0.13377 0.76444 D119 -0.82505 -0.00281 -0.03387 -0.07139 -0.10865 -0.93371 D120 -0.89672 0.00420 0.04408 0.08834 0.13396 -0.76276 D121 0.82684 0.00285 0.03422 0.07181 0.10945 0.93628 D122 -0.89793 0.00377 0.04004 0.08025 0.12137 -0.77656 D123 0.82448 0.00267 0.03161 0.06551 0.10046 0.92494 D124 0.90162 -0.00378 -0.03987 -0.07991 -0.12106 0.78056 D125 -0.82266 -0.00253 -0.03035 -0.06307 -0.09669 -0.91936 D126 -0.90189 0.00380 0.04021 0.08067 0.12219 -0.77970 D127 0.82283 0.00255 0.03052 0.06407 0.09784 0.92067 D128 0.89612 -0.00385 -0.04087 -0.08187 -0.12385 0.77228 D129 -0.82602 -0.00275 -0.03219 -0.06703 -0.10260 -0.92862 D130 -1.70613 0.00494 0.08456 0.12340 0.19874 -1.50739 D131 1.66486 -0.00025 -0.00587 0.01196 0.01531 1.68017 D132 1.77720 -0.00041 0.01013 -0.00911 0.00554 1.78273 D133 -1.58546 0.00337 0.08956 0.09509 0.18013 -1.40533 D134 -1.70159 0.00052 0.04631 0.04931 0.10168 -1.59990 D135 1.42791 -0.00002 0.02645 0.03470 0.06704 1.49496 D136 1.67702 -0.00036 -0.02754 -0.04782 -0.08124 1.59578 D137 -1.47667 -0.00091 -0.04739 -0.06242 -0.11588 -1.59255 D138 -1.60885 -0.00097 0.07855 -0.03974 0.03960 -1.56925 D139 1.49416 0.00289 -0.02529 0.10441 0.07833 1.57249 D140 -2.87425 -0.00241 -0.14473 -0.03171 -0.17572 -3.04997 D141 0.31062 -0.00690 -0.02528 -0.19316 -0.21916 0.09146 D142 -2.83341 -0.00616 -0.10461 -0.15636 -0.26078 -3.09419 D143 0.32081 -0.00563 -0.08386 -0.14125 -0.22529 0.09552 Item Value Threshold Converged? Maximum Force 0.019972 0.000450 NO RMS Force 0.003618 0.000300 NO Maximum Displacement 1.344358 0.001800 NO RMS Displacement 0.161854 0.001200 NO Predicted change in Energy=-2.868074D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.823814 -0.311612 2.466798 2 48 0 -1.593207 0.246307 -3.365137 3 48 0 2.425970 1.811163 -1.996572 4 48 0 1.727480 -2.653872 -2.304757 5 48 0 -3.733195 -1.885814 -0.515032 6 48 0 -3.031623 2.545276 -0.219106 7 48 0 0.150029 3.774815 0.866248 8 48 0 3.439112 0.912989 1.930205 9 48 0 2.931480 -2.632045 1.674790 10 48 0 -1.112027 -4.205977 0.307207 11 48 0 -0.803919 4.235053 -2.768145 12 48 0 -2.074537 -3.825837 -3.334860 13 48 0 5.198357 -0.986097 -0.861998 14 16 0 -1.434648 -0.992306 5.119909 15 6 0 -2.848174 -0.501066 6.053801 16 6 0 -2.585447 0.695230 6.626460 17 6 0 -2.823430 2.145935 6.538930 18 6 0 -4.131246 -1.333350 6.232482 19 8 0 -5.021338 -0.988107 5.243269 20 8 0 -1.910780 2.830277 5.787337 21 1 0 -5.895485 -1.436323 5.293139 22 1 0 -2.001993 3.810223 5.779328 23 8 0 -4.286782 -2.199212 7.096648 24 8 0 -3.809676 2.627576 7.138814 25 34 0 -2.258837 4.857993 0.798416 26 34 0 1.509307 4.317568 -1.535005 27 34 0 0.975505 1.831598 2.542428 28 34 0 -2.854615 2.619705 -3.024474 29 34 0 1.120749 -0.186506 -3.360239 30 34 0 4.678084 1.559119 -0.513766 31 34 0 4.616099 -1.161201 3.067732 32 34 0 3.936394 -3.287538 -0.866973 33 34 0 0.282821 -2.843797 2.181983 34 34 0 0.069550 -4.795657 -2.174546 35 34 0 -3.739224 -4.417847 0.237338 36 34 0 -3.210000 0.205445 1.107357 37 34 0 -3.531179 -1.646925 -3.311021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.908867 0.000000 3 Cd 5.915145 4.524989 0.000000 4 Cd 5.896018 4.534579 4.529835 0.000000 5 Cd 4.453529 4.153142 7.334705 5.797585 0.000000 6 Cd 4.500035 4.153530 5.786504 7.350520 4.496035 7 Cd 4.495444 5.778742 4.151093 7.339731 7.002148 8 Cd 4.467675 7.335486 4.153643 5.795437 8.078024 9 Cd 4.484855 7.359250 5.785890 4.157750 7.054791 10 Cd 4.462396 5.791415 7.350564 4.158628 3.595797 11 Cd 6.933772 4.109680 4.111296 7.353911 7.149979 12 Cd 6.897342 4.100605 7.336304 4.109738 3.803454 13 Cd 6.913926 7.342334 4.098543 4.112179 8.983457 14 S 2.806325 8.576440 8.567853 8.239267 6.150955 15 C 4.123168 9.531522 9.898055 9.769170 6.771290 16 C 4.628160 10.050776 10.035750 10.468260 7.679846 17 C 5.159482 10.159359 10.026119 11.043538 8.175638 18 C 5.115020 10.052425 10.981911 10.438051 6.781786 19 O 5.077956 9.347755 10.757025 10.261287 5.968520 20 O 4.698823 9.515542 8.968568 10.430475 8.079763 21 H 5.913968 9.813592 11.529642 10.831437 6.213887 22 H 5.417608 9.822924 9.168844 11.002087 8.663768 23 O 6.081997 11.076320 11.992947 11.169802 7.638217 24 O 6.275503 10.996189 11.090766 12.154622 8.885826 25 Se 5.618506 6.248670 6.248403 9.052542 7.026935 26 Se 6.548832 5.436005 2.708391 7.017201 8.185727 27 Se 2.799396 6.634060 4.765164 6.646812 6.733429 28 Se 6.547583 2.709284 5.440119 7.023119 5.231529 29 Se 6.144212 2.748255 2.748431 2.751375 5.877382 30 Se 6.531025 7.013050 2.708183 5.446376 9.089399 31 Se 5.538554 9.050877 6.267279 6.279796 9.114383 32 Se 6.529146 7.021778 5.436370 2.710730 7.804568 33 Se 2.778079 6.621085 6.612266 4.717409 4.931531 34 Se 6.515123 5.440925 7.016727 2.711628 5.067744 35 Se 5.507383 6.271965 9.044364 6.281616 2.641455 36 Se 2.794514 4.755933 6.631505 6.648076 2.698008 37 Se 6.518902 2.709795 7.012401 5.447935 2.813438 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.579479 0.000000 8 Cd 7.011014 4.487775 0.000000 9 Cd 8.120966 7.031220 3.590291 0.000000 10 Cd 7.038556 8.099281 7.039233 4.549450 0.000000 11 Cd 3.783598 3.785584 7.149400 8.991658 8.989089 12 Cd 7.156467 8.964816 8.976510 7.182057 3.786237 13 Cd 8.978668 7.151136 3.807607 3.779308 7.180224 14 S 6.600750 6.582574 6.128450 5.798333 5.796022 15 C 6.975903 7.360916 7.650722 7.557858 7.054354 16 C 7.105176 7.081434 7.641828 8.125656 8.131775 17 C 6.773025 6.608633 7.872734 8.922328 9.061460 18 C 7.607621 8.556818 8.992549 8.505367 7.244070 19 O 6.803037 8.281713 9.282767 8.870394 7.071216 20 O 6.116770 5.418136 6.868391 8.378394 8.954256 21 H 7.378325 9.126968 10.196239 9.614443 7.443921 22 H 6.216224 5.363842 7.267415 9.093360 9.746569 23 O 8.809418 9.705265 9.801396 9.038097 7.759039 24 O 7.399401 7.506032 9.089244 10.147037 10.032229 25 Se 2.642198 2.642065 7.022152 9.154675 9.149427 26 Se 5.049025 2.812158 5.227140 7.786044 9.105821 27 Se 4.918586 2.695753 2.699633 4.950024 6.768036 28 Se 2.811931 5.049740 8.189794 9.118270 7.792730 29 Se 5.879757 5.873462 5.879838 5.883105 5.881463 30 Se 7.778104 5.226570 2.815232 5.040462 8.211925 31 Se 9.112022 7.011175 2.642259 2.634694 7.050006 32 Se 9.110143 8.198624 5.071087 2.810708 5.263914 33 Se 6.767043 6.749431 4.913147 2.705084 2.704795 34 Se 8.205505 9.094278 7.796895 5.262057 2.811218 35 Se 7.013852 9.090738 9.100117 7.053627 2.636652 36 Se 2.695577 4.907986 6.737090 6.789043 4.949987 37 Se 5.232976 7.771495 9.088926 8.221601 5.049022 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.180073 0.000000 13 Cd 8.180534 8.189882 0.000000 14 S 9.483908 8.939882 8.931966 0.000000 15 C 10.219420 9.989974 10.621215 1.763952 0.000000 16 C 10.196215 10.951210 10.931216 2.538073 1.352068 17 C 9.750102 11.563505 11.354842 3.713609 2.691203 18 C 11.094571 10.098346 11.725772 2.936966 1.539772 19 O 10.452310 9.503718 11.904472 3.588813 2.369982 20 O 8.740412 11.293589 10.455534 3.909514 3.470959 21 H 11.093820 9.734053 12.694950 4.486226 3.277105 22 H 8.641479 11.890463 10.906738 4.880676 4.402109 23 O 12.281866 10.786858 12.441044 3.674070 2.457809 24 O 10.476947 12.423973 12.578406 4.777058 3.448208 25 Se 3.901947 9.619088 9.618737 7.319877 7.529004 26 Se 2.622681 9.077361 6.495452 9.008303 9.989837 27 Se 6.094681 8.709297 6.112447 4.519588 5.691360 28 Se 2.623054 6.499990 9.084518 9.021857 9.599704 29 Se 4.858509 4.843060 4.848448 8.893384 10.221323 30 Se 6.503476 9.085935 2.621083 8.695606 10.199110 31 Se 9.620479 9.636291 3.976489 6.391518 8.066459 32 Se 9.092546 6.520087 2.624729 8.364146 10.084240 33 Se 8.706026 6.079235 6.072839 3.874162 5.502953 34 Se 9.092252 2.623736 6.522284 8.362844 9.729456 35 Se 9.618816 3.985255 9.636691 6.394131 7.068691 36 Se 6.086583 6.105228 8.717718 4.548302 5.009729 37 Se 6.506176 2.621074 9.090611 8.712322 9.459354 16 17 18 19 20 16 C 0.000000 17 C 1.472698 0.000000 18 C 2.580668 3.729572 0.000000 19 O 3.268089 4.041256 1.374772 0.000000 20 O 2.391177 1.366070 4.739664 4.954961 0.000000 21 H 4.156635 4.880787 2.001377 0.983625 5.858838 22 H 3.280431 2.005395 5.585285 5.694539 0.984214 23 O 3.390193 4.618738 1.233163 2.332672 5.714494 24 O 2.344185 1.250808 4.076000 4.258448 2.339528 25 Se 7.169475 6.373973 8.447942 7.846338 5.396490 26 Se 9.823332 9.416848 11.139235 10.804837 8.217403 27 Se 5.536337 5.522929 7.050695 7.155935 4.456168 28 Se 9.844622 9.575182 10.146312 9.277207 8.864714 29 Se 10.688663 10.908271 10.996318 10.601328 10.097984 30 Se 10.221938 10.312981 11.466583 11.563330 9.205045 31 Se 8.244584 8.850591 9.303834 9.881453 8.119624 32 Se 10.702728 11.404615 10.922817 11.084376 10.765544 33 Se 6.364358 7.316366 6.178348 6.399153 7.071462 34 Se 10.707780 11.509982 10.015606 9.769265 11.201256 35 Se 8.264118 9.145052 6.753485 6.202119 9.310263 36 Se 5.575881 5.780737 5.429870 4.670255 5.520863 37 Se 10.253469 10.578668 9.567490 8.708071 10.268941 21 22 23 24 25 21 H 0.000000 22 H 6.551481 0.000000 23 O 2.534279 6.562690 0.000000 24 O 4.926701 2.552367 4.850493 0.000000 25 Se 8.546704 5.096398 9.673905 6.897864 0.000000 26 Se 11.600075 8.129335 12.270636 10.314204 4.464954 27 Se 8.090502 4.822651 8.042388 6.682687 4.760422 28 Se 9.740684 8.924753 11.300892 10.208067 4.469828 29 Se 11.210287 10.452609 11.943151 11.935589 7.359550 30 Se 12.429528 9.449546 12.345537 11.478051 7.792641 31 Se 10.748094 8.710163 9.827051 10.095654 9.415160 32 Se 11.749035 11.393680 11.498884 12.612803 10.368417 33 Se 7.059160 7.901724 6.741713 8.441246 8.227506 34 Se 10.130798 11.900275 10.567601 12.525632 10.365946 35 Se 6.253005 10.071383 7.229959 9.862724 9.409971 36 Se 5.237175 6.023372 6.543198 6.527236 4.758819 37 Se 8.925574 10.712297 10.449667 11.293714 7.798736 26 27 28 29 30 26 Se 0.000000 27 Se 4.805253 0.000000 28 Se 4.913764 6.803038 0.000000 29 Se 4.875361 6.239817 4.877609 0.000000 30 Se 4.323554 4.808706 8.010620 4.878959 0.000000 31 Se 7.800914 4.742016 10.354796 7.381485 4.497901 32 Se 8.010909 6.826158 9.255708 4.874488 4.915785 33 Se 8.161214 4.740153 8.173160 6.203188 6.780197 34 Se 9.248394 8.184809 8.016277 4.873927 8.023712 35 Se 10.343875 8.160740 7.806989 7.380118 10.350814 36 Se 6.794372 4.714048 4.798643 6.234455 8.165925 37 Se 8.008490 8.165365 4.329432 4.876031 9.246369 31 32 33 34 35 31 Se 0.000000 32 Se 4.523849 0.000000 33 Se 4.732123 4.779292 0.000000 34 Se 7.833381 4.351627 4.778554 0.000000 35 Se 9.403633 7.836595 4.736678 4.524012 0.000000 36 Se 8.182824 8.195721 4.759463 6.821829 4.734114 37 Se 10.358695 8.026806 6.793540 4.916435 4.506899 36 37 36 Se 0.000000 37 Se 4.801718 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.988254 0.202265 2.484021 2 48 0 1.069614 0.827001 -3.391164 3 48 0 -1.340917 -2.767555 -2.070546 4 48 0 -3.067910 1.396392 -1.625069 5 48 0 2.216345 3.411480 -0.349114 6 48 0 3.921639 -0.724053 -0.800413 7 48 0 2.009009 -3.562030 0.248588 8 48 0 -2.081658 -3.008730 2.009391 9 48 0 -3.494188 0.273823 2.355510 10 48 0 -1.067503 3.888709 1.035929 11 48 0 2.519383 -3.017803 -3.462744 12 48 0 -0.591789 4.505800 -2.669268 13 48 0 -4.950189 -2.005080 -0.284533 14 16 0 1.548620 0.783144 5.171776 15 6 0 3.134429 1.002860 5.912358 16 6 0 3.604910 -0.210498 6.279098 17 6 0 4.532749 -1.296533 5.920650 18 6 0 3.824772 2.357760 6.154366 19 8 0 4.610336 2.652404 5.065296 20 8 0 3.997155 -2.264179 5.118809 21 1 0 5.130636 3.483935 5.138513 22 1 0 4.572430 -3.040432 4.931280 23 8 0 3.642396 3.066540 7.146868 24 8 0 5.702357 -1.254076 6.361937 25 34 0 4.593442 -3.198546 -0.162621 26 34 0 0.780647 -4.450382 -2.119996 27 34 0 0.565106 -2.558281 2.291801 28 34 0 3.398046 -0.548112 -3.557558 29 34 0 -1.451521 -0.237248 -3.137871 30 34 0 -3.161614 -3.915774 -0.427102 31 34 0 -3.969338 -2.015961 3.569073 32 34 0 -5.052943 0.597587 0.039147 33 34 0 -1.281614 1.785931 2.723649 34 34 0 -2.733747 4.056993 -1.222002 35 34 0 1.042186 5.457866 0.838717 36 34 0 3.075710 1.183282 0.906224 37 34 0 1.756683 3.434663 -3.124651 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0136549 0.0135669 0.0121821 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 3945.4543591507 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14294 LenP2D= 36765. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.29610950 A.U. after 17 cycles Convg = 0.6180D-08 -V/T = 2.1791 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14294 LenP2D= 36765. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.001278093 0.004418952 -0.011234645 2 48 0.001308501 -0.000120323 0.001975620 3 48 -0.001650701 -0.001347969 0.000949056 4 48 -0.001086680 0.001926335 0.001224805 5 48 -0.000392825 -0.001402928 0.005301369 6 48 -0.000293331 0.000388889 0.005169281 7 48 -0.002698842 -0.000849230 0.004172935 8 48 -0.001714177 -0.001991353 0.005087600 9 48 -0.001375205 0.001404567 0.005343796 10 48 -0.002812733 0.000908412 0.004806055 11 48 -0.002931292 -0.001969817 0.010994342 12 48 -0.001912809 0.001542109 0.010693804 13 48 -0.005575245 0.000072023 0.009746365 14 16 0.010038542 -0.001535608 0.006784811 15 6 -0.024351748 0.016597431 0.018172270 16 6 0.000368858 -0.007030342 -0.027354209 17 6 -0.001866374 -0.002565589 0.006582766 18 6 0.008648342 -0.001964893 -0.002828382 19 8 0.003967660 0.004777033 0.003787266 20 8 0.003038342 -0.008912276 0.002949712 21 1 0.000891465 -0.003950677 0.001498117 22 1 -0.005002469 -0.000756948 0.000755696 23 8 -0.001306182 0.005170091 -0.003346933 24 8 0.006455726 -0.003250436 -0.003310187 25 34 0.002439179 -0.000388311 -0.006323355 26 34 0.003323560 0.000933986 -0.005281027 27 34 0.000121045 -0.000464017 -0.001911443 28 34 0.000367583 -0.000349182 -0.006281257 29 34 -0.000355307 -0.000257268 0.001233354 30 34 0.002485639 0.001582595 -0.005562126 31 34 0.001932839 0.000389337 -0.007340818 32 34 0.001897348 -0.001385028 -0.005656223 33 34 0.000336520 0.000078631 -0.001283537 34 34 0.002612735 -0.001086422 -0.005274083 35 34 0.002403878 0.000609509 -0.006771280 36 34 0.000904359 0.000082389 -0.001394968 37 34 0.000505706 0.000696330 -0.006074545 ------------------------------------------------------------------- Cartesian Forces: Max 0.027354209 RMS 0.005776689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027970360 RMS 0.003509251 Search for a local minimum. Step number 6 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.46D-02 DEPred=-2.87D-02 R= 1.21D+00 SS= 1.41D+00 RLast= 9.80D-01 DXNew= 1.4270D+00 2.9394D+00 Trust test= 1.21D+00 RLast= 9.80D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00236 0.00237 0.00241 0.00372 Eigenvalues --- 0.00579 0.00626 0.00719 0.00938 0.00943 Eigenvalues --- 0.01117 0.01293 0.01481 0.01483 0.01496 Eigenvalues --- 0.01625 0.01695 0.01846 0.01860 0.02431 Eigenvalues --- 0.02582 0.02637 0.03178 0.03791 0.03994 Eigenvalues --- 0.04041 0.04392 0.05138 0.05158 0.05193 Eigenvalues --- 0.06532 0.06696 0.06814 0.07259 0.07624 Eigenvalues --- 0.07691 0.07720 0.07818 0.07831 0.08227 Eigenvalues --- 0.08316 0.08705 0.08783 0.08854 0.08906 Eigenvalues --- 0.09022 0.09084 0.09127 0.09213 0.09241 Eigenvalues --- 0.09268 0.09451 0.09486 0.09539 0.09619 Eigenvalues --- 0.09841 0.09924 0.09989 0.10518 0.10526 Eigenvalues --- 0.10713 0.10861 0.10987 0.11005 0.11084 Eigenvalues --- 0.11132 0.11495 0.11576 0.11708 0.11848 Eigenvalues --- 0.12016 0.13041 0.13074 0.13687 0.14153 Eigenvalues --- 0.14211 0.15006 0.16002 0.16004 0.16016 Eigenvalues --- 0.16573 0.17014 0.17245 0.17441 0.17639 Eigenvalues --- 0.18554 0.19169 0.19200 0.22212 0.24983 Eigenvalues --- 0.24988 0.24999 0.25043 0.25220 0.25357 Eigenvalues --- 0.27805 0.28535 0.29397 0.39504 0.41036 Eigenvalues --- 0.54900 0.55465 0.66541 0.80137 0.84994 RFO step: Lambda=-2.93416171D-02 EMin= 2.27924551D-03 Quartic linear search produced a step of 1.26442. Iteration 1 RMS(Cart)= 0.24552589 RMS(Int)= 0.02578051 Iteration 2 RMS(Cart)= 0.09042588 RMS(Int)= 0.00765939 Iteration 3 RMS(Cart)= 0.00615800 RMS(Int)= 0.00717391 Iteration 4 RMS(Cart)= 0.00004306 RMS(Int)= 0.00717390 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00717390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.30319 0.00413 0.17666 0.03481 0.21147 5.51465 R2 5.29009 -0.00103 0.00107 -0.02891 -0.02767 5.26242 R3 5.24981 -0.00064 0.00643 -0.02563 -0.01857 5.23124 R4 5.28087 -0.00097 0.00190 -0.02770 -0.02548 5.25539 R5 5.11980 -0.00088 0.06982 -0.01663 0.05373 5.17353 R6 5.19345 -0.00078 0.01357 -0.01973 -0.00631 5.18714 R7 5.12077 -0.00083 0.07784 -0.01751 0.06138 5.18215 R8 5.11812 -0.00088 0.06994 -0.01657 0.05410 5.17222 R9 5.19378 -0.00080 0.01422 -0.02006 -0.00585 5.18793 R10 5.11772 -0.00092 0.07665 -0.01875 0.05889 5.17661 R11 5.19934 -0.00084 0.01484 -0.01994 -0.00552 5.19382 R12 5.12254 -0.00094 0.07137 -0.01888 0.05296 5.17549 R13 5.12423 -0.00091 0.07232 -0.01825 0.05457 5.17881 R14 4.99163 -0.00179 0.00978 -0.01784 -0.01041 4.98122 R15 5.09850 -0.00121 0.04125 -0.01830 0.02199 5.12049 R16 5.31663 -0.00018 0.12809 -0.01900 0.10847 5.42510 R17 4.99303 -0.00138 0.00053 -0.01071 -0.01284 4.98020 R18 5.31378 -0.00025 0.13006 -0.02043 0.10865 5.42243 R19 5.09390 -0.00136 0.03183 -0.01902 0.01200 5.10590 R20 4.99278 -0.00140 -0.00578 -0.01104 -0.01966 4.97312 R21 5.31421 -0.00033 0.12900 -0.02067 0.10736 5.42157 R22 5.09423 -0.00157 0.02469 -0.02063 0.00318 5.09741 R23 5.10157 -0.00103 0.04202 -0.01564 0.02534 5.12691 R24 5.32002 -0.00011 0.12789 -0.01807 0.10916 5.42918 R25 4.99315 -0.00182 0.00987 -0.01886 -0.01137 4.98177 R26 4.97885 -0.00178 0.00517 -0.01660 -0.01330 4.96555 R27 5.31147 -0.00020 0.12808 -0.01914 0.10838 5.41984 R28 5.11187 -0.00120 0.05651 -0.01908 0.03688 5.14875 R29 5.11132 -0.00120 0.05426 -0.01849 0.03511 5.14644 R30 5.31243 -0.00015 0.12824 -0.01788 0.10974 5.42217 R31 4.98255 -0.00159 0.00504 -0.01415 -0.01115 4.97140 R32 4.95615 -0.00182 0.04436 -0.01286 0.03517 4.99132 R33 4.95685 -0.00175 0.04526 -0.01238 0.03653 4.99338 R34 4.95814 -0.00198 0.04428 -0.01510 0.03209 4.99023 R35 4.95311 -0.00192 0.04151 -0.01422 0.03031 4.98343 R36 4.95313 -0.00190 0.04140 -0.01313 0.03117 4.98430 R37 4.96002 -0.00196 0.04582 -0.01487 0.03369 4.99371 R38 3.33339 0.00518 0.02902 0.03552 0.06454 3.39793 R39 2.55504 -0.02797 -0.01994 -0.05438 -0.07432 2.48072 R40 2.90975 -0.01245 0.05048 -0.05968 -0.00920 2.90055 R41 2.78300 -0.01609 0.03142 -0.05292 -0.02150 2.76150 R42 2.58150 -0.00819 0.02275 -0.02513 -0.00238 2.57912 R43 2.36368 -0.00793 0.01997 -0.01521 0.00476 2.36844 R44 2.59794 -0.00674 0.03262 -0.02798 0.00463 2.60258 R45 2.33034 -0.00581 0.00935 -0.01266 -0.00332 2.32702 R46 1.85878 0.00108 -0.02948 0.01193 -0.01754 1.84124 R47 1.85990 -0.00030 -0.03142 0.00972 -0.02170 1.83820 A1 1.87556 -0.00069 -0.03116 -0.00708 -0.03710 1.83846 A2 1.53333 -0.00194 -0.06965 -0.02702 -0.09585 1.43748 A3 1.89540 -0.00120 -0.04193 -0.01129 -0.05157 1.84383 A4 2.03148 0.00066 0.03416 0.00765 0.03255 2.06404 A5 2.00460 0.00091 0.02920 0.01068 0.03124 2.03583 A6 2.04757 0.00091 0.03758 0.01077 0.03960 2.08717 A7 2.21119 0.00054 0.01719 0.00518 0.01811 2.22930 A8 1.85101 -0.00083 -0.02651 -0.00698 -0.02651 1.82450 A9 2.20953 0.00032 0.01219 0.00288 0.01169 2.22122 A10 2.20988 0.00057 0.01761 0.00493 0.01844 2.22832 A11 1.84863 -0.00091 -0.02807 -0.00735 -0.02835 1.82028 A12 2.21297 0.00037 0.01324 0.00327 0.01292 2.22589 A13 2.20533 0.00057 0.01723 0.00500 0.01871 2.22404 A14 2.20423 0.00052 0.01673 0.00452 0.01791 2.22213 A15 1.86306 -0.00106 -0.02984 -0.00830 -0.03235 1.83071 A16 2.17994 0.00370 0.06879 0.02923 0.08838 2.26832 A17 1.94402 -0.00285 -0.05336 -0.03015 -0.07782 1.86620 A18 2.11514 -0.00101 -0.03076 -0.00267 -0.03242 2.08272 A19 1.92051 -0.00290 -0.05378 -0.03198 -0.08052 1.83999 A20 2.20140 0.00357 0.07003 0.02936 0.08962 2.29102 A21 2.11540 -0.00084 -0.03232 -0.00244 -0.03337 2.08203 A22 1.91734 -0.00287 -0.05555 -0.03167 -0.08217 1.83517 A23 2.20269 0.00344 0.07033 0.02823 0.08947 2.29217 A24 2.12004 -0.00070 -0.02952 -0.00043 -0.02854 2.09151 A25 2.11811 -0.00105 -0.03005 -0.00274 -0.03156 2.08655 A26 2.18461 0.00400 0.07158 0.03219 0.09369 2.27830 A27 1.93678 -0.00311 -0.05665 -0.03341 -0.08410 1.85268 A28 1.96026 -0.00320 -0.05566 -0.03467 -0.08440 1.87586 A29 2.17807 0.00402 0.07021 0.03282 0.09210 2.27018 A30 2.09598 -0.00104 -0.03318 -0.00360 -0.03603 2.05995 A31 2.09530 -0.00098 -0.03363 -0.00331 -0.03620 2.05910 A32 2.18057 0.00391 0.07105 0.03168 0.09257 2.27314 A33 1.95903 -0.00314 -0.05513 -0.03353 -0.08307 1.87596 A34 2.42626 0.00581 0.12109 0.04022 0.14415 2.57041 A35 2.43012 0.00584 0.12240 0.04107 0.14942 2.57954 A36 2.42838 0.00584 0.12190 0.04144 0.14847 2.57685 A37 2.22358 -0.01298 -0.07883 -0.03922 -0.11805 2.10552 A38 1.89118 -0.01715 -0.17096 -0.07674 -0.25598 1.63520 A39 2.18787 0.00515 0.05181 0.01885 0.06164 2.24951 A40 2.20312 0.01196 0.14674 0.05507 0.19156 2.39468 A41 2.52353 0.01068 0.23104 0.06496 0.29601 2.81953 A42 2.00228 -0.00550 0.01480 -0.02850 -0.02261 1.97967 A43 2.06943 0.00241 0.01479 0.01476 0.02034 2.08977 A44 2.21148 0.00310 -0.02864 0.01377 -0.02365 2.18783 A45 1.89681 0.00005 -0.04758 0.00531 -0.04268 1.85413 A46 2.17238 0.00160 0.03684 0.00447 0.04090 2.21328 A47 2.21293 -0.00159 0.00948 -0.00634 0.00273 2.21566 A48 2.00918 -0.00638 0.06034 -0.05503 0.00531 2.01448 A49 2.02789 -0.00830 0.06210 -0.06528 -0.00318 2.02471 A50 1.48840 0.00054 0.04518 0.01192 0.04331 1.53171 A51 1.70167 -0.00054 -0.01282 -0.00759 -0.02116 1.68052 A52 1.76122 -0.00186 -0.01870 0.00139 -0.03328 1.72794 A53 1.53987 -0.00332 -0.08888 -0.03903 -0.11188 1.42800 A54 1.91586 -0.00068 -0.00939 -0.00342 -0.01405 1.90181 A55 1.89644 -0.00057 -0.00871 -0.00185 -0.01231 1.88413 A56 1.96461 0.00092 0.03111 -0.00147 0.03099 1.99561 A57 1.70275 -0.00046 -0.01204 -0.00661 -0.01935 1.68340 A58 1.75969 -0.00185 -0.01831 0.00107 -0.03307 1.72662 A59 1.53881 -0.00326 -0.09003 -0.03795 -0.11182 1.42699 A60 1.93412 0.00052 0.01750 0.00532 0.01912 1.95324 A61 1.93872 0.00062 0.01884 0.00592 0.02056 1.95928 A62 1.93558 0.00058 0.01786 0.00591 0.01961 1.95520 A63 1.70187 -0.00028 -0.01282 -0.00622 -0.01946 1.68241 A64 1.75453 -0.00178 -0.02004 0.00093 -0.03370 1.72083 A65 1.55062 -0.00340 -0.08525 -0.03915 -0.10937 1.44125 A66 1.49654 0.00056 0.04810 0.01258 0.04672 1.54326 A67 1.70499 -0.00023 -0.00933 -0.00573 -0.01513 1.68986 A68 1.75975 -0.00198 -0.02348 -0.00084 -0.03880 1.72094 A69 1.53649 -0.00322 -0.08243 -0.03704 -0.10419 1.43230 A70 1.91549 -0.00062 -0.01160 -0.00173 -0.01460 1.90089 A71 1.90147 -0.00085 -0.01517 -0.00452 -0.02078 1.88068 A72 1.99808 0.00102 0.03052 0.00033 0.03231 2.03039 A73 1.70489 -0.00029 -0.00917 -0.00619 -0.01537 1.68953 A74 1.75834 -0.00197 -0.02405 -0.00128 -0.03941 1.71893 A75 1.54020 -0.00309 -0.08102 -0.03461 -0.10067 1.43953 A76 1.49898 0.00063 0.04805 0.01260 0.04743 1.54641 A77 1.89093 -0.00062 -0.00953 -0.00311 -0.01431 1.87662 A78 1.92142 -0.00080 -0.01042 -0.00390 -0.01554 1.90589 A79 1.97115 0.00104 0.03358 0.00023 0.03541 2.00656 A80 1.70169 -0.00030 -0.01277 -0.00685 -0.01982 1.68188 A81 1.75500 -0.00179 -0.02033 0.00018 -0.03465 1.72036 A82 1.54915 -0.00336 -0.08553 -0.03773 -0.10836 1.44079 D1 1.71019 0.00126 0.01216 0.06372 0.07471 1.78491 D2 -2.53030 0.00123 0.01840 0.06193 0.07922 -2.45108 D3 -0.46803 0.00133 0.02376 0.06207 0.08812 -0.37991 D4 -2.29467 -0.00021 0.00370 -0.01135 -0.00795 -2.30262 D5 1.83326 -0.00054 -0.02323 -0.00612 -0.02934 1.80392 D6 2.30520 0.00220 0.08875 0.02138 0.11363 2.41883 D7 0.14995 0.00187 0.06182 0.02661 0.09224 0.24219 D8 -0.18383 -0.00166 -0.05360 -0.02404 -0.08075 -0.26458 D9 -2.33908 -0.00199 -0.08054 -0.01880 -0.10214 -2.44122 D10 -2.03613 -0.00020 0.00252 -0.00522 -0.00280 -2.03893 D11 2.04673 -0.00048 -0.01760 -0.00131 -0.01935 2.02738 D12 -0.14317 -0.00188 -0.06214 -0.02600 -0.09200 -0.23517 D13 -2.34349 -0.00216 -0.08225 -0.02209 -0.10855 -2.45204 D14 2.32950 0.00207 0.08005 0.02048 0.10497 2.43448 D15 0.12918 0.00179 0.05993 0.02440 0.08842 0.21760 D16 -1.83844 0.00077 0.03010 0.00810 0.03827 -1.80017 D17 2.28142 0.00041 0.00130 0.01240 0.01372 2.29513 D18 2.34481 0.00193 0.08151 0.01841 0.10313 2.44793 D19 0.18148 0.00157 0.05271 0.02271 0.07857 0.26005 D20 -0.13795 -0.00186 -0.06062 -0.02623 -0.09117 -0.22912 D21 -2.30128 -0.00223 -0.08942 -0.02193 -0.11572 -2.41700 D22 -1.54262 0.00120 0.02272 0.00597 0.02453 -1.51809 D23 0.02071 -0.00247 -0.07506 -0.03410 -0.09659 -0.07588 D24 1.44468 0.00140 0.04152 0.01325 0.04863 1.49332 D25 3.00801 -0.00228 -0.05626 -0.02683 -0.07248 2.93553 D26 0.39996 -0.00082 -0.01813 -0.00569 -0.02055 0.37941 D27 2.55984 0.00074 0.02943 0.00998 0.03560 2.59544 D28 -2.55663 -0.00097 -0.03731 -0.01368 -0.04699 -2.60362 D29 -0.39674 0.00060 0.01026 0.00199 0.00916 -0.38759 D30 -1.44440 -0.00139 -0.03755 -0.01329 -0.04474 -1.48914 D31 -3.01752 0.00235 0.05596 0.02667 0.07295 -2.94457 D32 1.54309 -0.00117 -0.01815 -0.00576 -0.02002 1.52307 D33 -0.03003 0.00257 0.07536 0.03420 0.09767 0.06764 D34 1.54063 -0.00124 -0.02292 -0.00755 -0.02630 1.51432 D35 -0.02378 0.00251 0.07394 0.03380 0.09516 0.07138 D36 -1.44532 -0.00142 -0.04098 -0.01327 -0.04804 -1.49336 D37 -3.00973 0.00233 0.05588 0.02808 0.07342 -2.93631 D38 -0.39788 0.00079 0.01876 0.00593 0.02145 -0.37643 D39 -2.55956 -0.00079 -0.02930 -0.00972 -0.03510 -2.59466 D40 2.55646 0.00091 0.03685 0.01197 0.04482 2.60128 D41 0.39478 -0.00068 -0.01121 -0.00367 -0.01173 0.38305 D42 1.44423 0.00145 0.03759 0.01321 0.04478 1.48901 D43 3.01882 -0.00233 -0.05560 -0.02799 -0.07380 2.94502 D44 -1.54136 0.00125 0.01895 0.00728 0.02243 -1.51893 D45 0.03324 -0.00253 -0.07424 -0.03391 -0.09615 -0.06291 D46 -2.56326 -0.00087 -0.03870 -0.01217 -0.04740 -2.61066 D47 -0.40421 0.00066 0.00870 0.00318 0.00853 -0.39568 D48 0.40166 -0.00066 -0.00997 -0.00283 -0.00961 0.39205 D49 2.56071 0.00088 0.03743 0.01251 0.04632 2.60703 D50 1.54526 -0.00115 -0.01311 -0.00517 -0.01428 1.53098 D51 -0.01612 0.00247 0.07710 0.03407 0.09913 0.08301 D52 -1.44786 -0.00143 -0.04083 -0.01386 -0.04858 -1.49645 D53 -3.00923 0.00218 0.04939 0.02538 0.06483 -2.94441 D54 -1.54417 0.00109 0.01425 0.00453 0.01479 -1.52937 D55 0.02081 -0.00240 -0.07454 -0.03235 -0.09512 -0.07431 D56 1.44907 0.00138 0.04201 0.01326 0.04914 1.49821 D57 3.01405 -0.00211 -0.04678 -0.02361 -0.06077 2.95328 D58 -1.28529 0.00460 0.11650 0.04742 0.16738 -1.11791 D59 1.54294 0.00371 0.05220 0.03309 0.08603 1.62897 D60 0.88328 -0.00070 -0.02717 -0.00666 -0.04055 0.84272 D61 3.01652 -0.00148 -0.02500 -0.01368 -0.04744 2.96908 D62 -1.91614 0.00046 0.04430 0.01272 0.05291 -1.86323 D63 0.21710 -0.00032 0.04648 0.00571 0.04602 0.26312 D64 -2.32104 0.00061 0.03657 0.00871 0.03858 -2.28246 D65 -0.56729 -0.00163 0.00338 0.00397 -0.00733 -0.57462 D66 0.52054 0.00075 -0.00785 0.00184 -0.00627 0.51427 D67 2.27430 -0.00149 -0.04104 -0.00290 -0.05218 2.22211 D68 -1.57856 -0.00340 -0.05128 -0.02942 -0.08216 -1.66073 D69 1.24236 -0.00432 -0.11825 -0.04885 -0.17104 1.07132 D70 2.31954 -0.00083 -0.04360 -0.01244 -0.04805 2.27149 D71 0.56239 0.00145 -0.01201 -0.00867 -0.00362 0.55878 D72 -0.51984 -0.00094 0.00116 -0.00134 0.00004 -0.51980 D73 -2.27698 0.00134 0.03275 0.00243 0.04447 -2.23251 D74 -0.88960 0.00098 0.03473 0.01277 0.05372 -0.83588 D75 -3.00566 0.00164 0.03138 0.01941 0.05935 -2.94631 D76 1.89846 -0.00026 -0.03976 -0.01257 -0.04849 1.84997 D77 -0.21760 0.00041 -0.04312 -0.00594 -0.04286 -0.26046 D78 1.58085 0.00354 0.05250 0.03206 0.08581 1.66666 D79 -1.25032 0.00430 0.11555 0.04742 0.16655 -1.08377 D80 -2.32615 0.00074 0.04044 0.00998 0.04297 -2.28318 D81 -0.56732 -0.00156 0.00864 0.00643 -0.00134 -0.56866 D82 0.52228 0.00092 -0.00160 0.00185 -0.00020 0.52208 D83 2.28111 -0.00138 -0.03340 -0.00170 -0.04451 2.23660 D84 0.89895 -0.00080 -0.03013 -0.00942 -0.04569 0.85326 D85 3.01367 -0.00139 -0.02689 -0.01517 -0.05074 2.96293 D86 -1.89908 0.00027 0.04092 0.01170 0.04887 -1.85021 D87 0.21564 -0.00033 0.04417 0.00595 0.04382 0.25946 D88 1.90928 -0.00043 -0.04471 -0.01320 -0.05357 1.85571 D89 -0.21650 0.00023 -0.04716 -0.00661 -0.04723 -0.26373 D90 -0.89026 0.00076 0.02692 0.00830 0.04239 -0.84786 D91 -3.01603 0.00142 0.02448 0.01489 0.04873 -2.96730 D92 -0.52069 -0.00074 0.00759 -0.00085 0.00677 -0.51392 D93 -2.27416 0.00150 0.04052 0.00334 0.05193 -2.22222 D94 2.32286 -0.00053 -0.03585 -0.00850 -0.03743 2.28544 D95 0.56940 0.00171 -0.00292 -0.00431 0.00774 0.57713 D96 1.28361 -0.00482 -0.11795 -0.05129 -0.17312 1.11050 D97 -1.54621 -0.00392 -0.05417 -0.03542 -0.09062 -1.63682 D98 1.55040 0.00369 0.04403 0.03206 0.07737 1.62777 D99 -1.25845 0.00482 0.11868 0.05229 0.17540 -1.08305 D100 -2.31371 0.00085 0.04844 0.01235 0.05284 -2.26087 D101 -0.55683 -0.00156 0.01282 0.00671 0.00261 -0.55422 D102 0.51268 0.00089 -0.00411 0.00138 -0.00236 0.51032 D103 2.26956 -0.00153 -0.03973 -0.00427 -0.05259 2.21696 D104 0.86528 -0.00085 -0.02786 -0.01132 -0.04668 0.81859 D105 3.00952 -0.00171 -0.03457 -0.01837 -0.06240 2.94712 D106 -1.91956 0.00064 0.05387 0.01502 0.06467 -1.85489 D107 0.22468 -0.00022 0.04717 0.00798 0.04896 0.27364 D108 1.92836 -0.00054 -0.05111 -0.01375 -0.06099 1.86738 D109 -0.22344 0.00021 -0.04615 -0.00824 -0.04832 -0.27176 D110 -0.85827 0.00085 0.02727 0.01150 0.04586 -0.81241 D111 -3.01007 0.00160 0.03224 0.01701 0.05853 -2.95154 D112 -0.51449 -0.00086 0.00258 -0.00083 0.00162 -0.51287 D113 -2.27044 0.00153 0.03863 0.00498 0.05219 -2.21825 D114 2.31420 -0.00078 -0.04674 -0.01127 -0.05009 2.26411 D115 0.55825 0.00161 -0.01068 -0.00546 0.00047 0.55873 D116 1.26596 -0.00451 -0.11432 -0.04858 -0.16746 1.09849 D117 -1.54460 -0.00347 -0.04263 -0.02922 -0.07324 -1.61784 D118 0.76444 -0.00411 -0.16914 -0.09367 -0.26619 0.49826 D119 -0.93371 -0.00294 -0.13738 -0.07851 -0.22818 -1.16189 D120 -0.76276 0.00408 0.16938 0.09379 0.26661 -0.49615 D121 0.93628 0.00301 0.13839 0.07990 0.23067 1.16696 D122 -0.77656 0.00363 0.15346 0.08386 0.23954 -0.53702 D123 0.92494 0.00276 0.12702 0.07109 0.21011 1.13505 D124 0.78056 -0.00367 -0.15307 -0.08444 -0.24032 0.54024 D125 -0.91936 -0.00274 -0.12226 -0.07049 -0.20469 -1.12405 D126 -0.77970 0.00376 0.15450 0.08805 0.24559 -0.53412 D127 0.92067 0.00284 0.12371 0.07450 0.21005 1.13072 D128 0.77228 -0.00377 -0.15660 -0.08856 -0.24748 0.52479 D129 -0.92862 -0.00295 -0.12974 -0.07576 -0.21776 -1.14638 D130 -1.50739 0.00239 0.25129 0.05307 0.28345 -1.22393 D131 1.68017 0.00290 0.01935 0.11577 0.15603 1.83620 D132 1.78273 0.00050 0.00700 0.02700 0.04214 1.82487 D133 -1.40533 -0.00025 0.22776 -0.03765 0.18197 -1.22336 D134 -1.59990 -0.00151 0.12857 -0.08000 0.05853 -1.54138 D135 1.49496 -0.00020 0.08477 -0.00477 0.09001 1.58497 D136 1.59578 -0.00013 -0.10272 -0.00263 -0.11537 1.48041 D137 -1.59255 0.00119 -0.14652 0.07259 -0.08388 -1.67643 D138 -1.56925 -0.00004 0.05007 0.09267 0.14316 -1.42609 D139 1.57249 -0.00080 0.09904 -0.18540 -0.08677 1.48572 D140 -3.04997 -0.00248 -0.22218 -0.18096 -0.40084 2.83238 D141 0.09146 -0.00165 -0.27711 0.12367 -0.15575 -0.06428 D142 -3.09419 -0.00128 -0.32974 0.03972 -0.29007 2.89892 D143 0.09552 -0.00274 -0.28486 -0.03810 -0.32291 -0.22740 Item Value Threshold Converged? Maximum Force 0.027970 0.000450 NO RMS Force 0.003509 0.000300 NO Maximum Displacement 2.618247 0.001800 NO RMS Displacement 0.316012 0.001200 NO Predicted change in Energy=-3.480665D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.779323 -0.255257 2.464267 2 48 0 -1.702540 0.367836 -3.142779 3 48 0 2.370083 1.894660 -1.809189 4 48 0 1.622759 -2.586993 -2.135164 5 48 0 -3.873123 -1.804017 -0.300457 6 48 0 -3.117213 2.683277 0.040228 7 48 0 0.155677 3.893801 1.113452 8 48 0 3.483134 0.962412 2.115524 9 48 0 2.938706 -2.657568 1.846782 10 48 0 -1.208948 -4.210197 0.501632 11 48 0 -0.904445 4.292599 -2.316956 12 48 0 -2.221667 -3.672282 -2.949125 13 48 0 5.018769 -0.948561 -0.575780 14 16 0 -1.372623 -1.067000 5.203815 15 6 0 -2.921352 -0.593158 5.984905 16 6 0 -2.588825 0.673909 6.070055 17 6 0 -2.520364 2.109764 5.807187 18 6 0 -4.158897 -1.454562 6.271958 19 8 0 -4.949231 -1.380208 5.146530 20 8 0 -1.684808 2.433707 4.777811 21 1 0 -5.665068 -2.039104 5.093862 22 1 0 -1.804550 3.319379 4.393811 23 8 0 -4.389012 -2.097154 7.296892 24 8 0 -3.365432 2.877394 6.324323 25 34 0 -2.206312 5.022315 0.843053 26 34 0 1.541470 4.459608 -1.334083 27 34 0 0.996013 1.877640 2.696198 28 34 0 -2.995891 2.759849 -2.825610 29 34 0 1.002873 -0.095397 -3.115814 30 34 0 4.701724 1.663296 -0.390055 31 34 0 4.773785 -1.163716 2.989348 32 34 0 3.883427 -3.326262 -0.777358 33 34 0 0.260680 -2.816802 2.322461 34 34 0 -0.007704 -4.787624 -2.039315 35 34 0 -3.816392 -4.390902 0.202556 36 34 0 -3.242065 0.293474 1.294684 37 34 0 -3.707555 -1.502973 -3.150662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.716602 0.000000 3 Cd 5.727419 4.549276 0.000000 4 Cd 5.688739 4.561130 4.555214 0.000000 5 Cd 4.428765 4.184157 7.411755 5.846701 0.000000 6 Cd 4.469528 4.182595 5.844028 7.414540 4.563253 7 Cd 4.462467 5.831030 4.176360 7.396386 7.120078 8 Cd 4.446671 7.409081 4.184655 5.841884 8.222202 9 Cd 4.469467 7.455867 5.866194 4.194352 7.193066 10 Cd 4.435997 5.872287 7.444370 4.195956 3.678434 11 Cd 6.599905 4.089340 4.090289 7.331343 7.074464 12 Cd 6.562106 4.077934 7.305783 4.076763 3.637742 13 Cd 6.583345 7.314258 4.076855 4.080322 8.937189 14 S 2.918227 8.475449 8.483012 8.071140 6.090378 15 C 4.134895 9.258705 9.743532 9.516293 6.471308 16 C 4.139970 9.260426 9.389541 9.782461 6.955068 17 C 4.449681 9.154510 9.053834 10.114639 7.379089 18 C 5.230522 9.899096 10.915576 10.265946 6.587900 19 O 5.084111 9.072447 10.615043 9.882836 5.568419 20 O 3.660999 8.185590 7.753791 9.161695 6.966767 21 H 5.828154 9.451838 11.300012 10.279661 5.689026 22 H 4.189541 8.094578 7.611477 9.447708 7.250127 23 O 6.306877 11.058030 12.022506 11.195758 7.620484 24 O 5.603704 9.934240 10.000796 11.238527 8.127797 25 Se 5.702403 6.148562 6.144916 9.024030 7.119317 26 Se 6.484096 5.526082 2.737021 7.092456 8.343812 27 Se 2.784755 6.607220 4.710294 6.608163 6.800223 28 Se 6.479725 2.737714 5.529497 7.099109 5.289122 29 Se 5.859957 2.744917 2.745335 2.748451 5.883957 30 Se 6.470694 7.090155 2.739347 5.530858 9.249772 31 Se 5.651373 9.049387 6.177168 6.181853 9.273716 32 Se 6.456039 7.102436 5.532894 2.738754 7.918884 33 Se 2.768254 6.623066 6.611958 4.666743 4.999376 34 Se 6.435838 5.537948 7.096461 2.740506 5.183339 35 Se 5.607378 6.189122 9.045877 6.188973 2.635947 36 Se 2.781030 4.697526 6.610146 6.612674 2.709645 37 Se 6.454360 2.742275 7.090919 5.533406 2.870838 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.650889 0.000000 8 Cd 7.129713 4.546335 0.000000 9 Cd 8.274202 7.155660 3.670542 0.000000 10 Cd 7.167591 8.240833 7.167717 4.628512 0.000000 11 Cd 3.611450 3.612561 7.070210 8.967237 8.962963 12 Cd 7.080351 8.910775 8.926131 7.117571 3.636300 13 Cd 8.931064 7.067648 3.640482 3.621625 7.112211 14 S 6.615950 6.608806 6.102002 5.690970 5.658357 15 C 6.790624 7.302874 7.642601 7.464994 6.788342 16 C 6.377740 6.516741 7.251913 7.712872 7.534314 17 C 5.826059 5.689915 7.140503 8.259159 8.355276 18 C 7.552567 8.592480 9.028751 8.450171 7.042186 19 O 6.778091 8.375021 9.261730 8.645204 6.601033 20 O 4.955680 4.352791 5.996675 7.475888 7.915404 21 H 7.371002 9.215428 10.078155 9.216885 6.757162 22 H 4.591448 3.864350 6.221374 8.044236 8.496959 23 O 8.782321 9.735536 9.908491 9.149493 7.794441 24 O 6.291990 6.370594 8.263414 9.509277 9.422744 25 Se 2.635406 2.631663 7.104350 9.298348 9.292501 26 Se 5.171790 2.868970 5.282067 7.919872 9.279018 27 Se 4.962042 2.697435 2.713042 5.006364 6.836647 28 Se 2.869427 5.170536 8.344061 9.295111 7.927499 29 Se 5.886997 5.875214 5.885368 5.910967 5.908439 30 Se 7.896915 5.282256 2.872999 5.175088 8.380279 31 Se 9.260913 7.101013 2.636241 2.627654 7.159809 32 Se 9.262395 8.342697 5.188615 2.868058 5.324419 33 Se 6.846139 6.819452 4.970864 2.724601 2.723376 34 Se 8.355113 9.237629 7.906424 5.321675 2.869290 35 Se 7.110500 9.232734 9.252053 7.165143 2.630753 36 Se 2.701927 4.953772 6.808051 6.871346 5.004553 37 Se 5.296694 7.888751 9.247531 8.395256 5.187615 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.097780 0.000000 13 Cd 8.098513 8.091683 0.000000 14 S 9.246971 8.601094 8.617867 0.000000 15 C 9.841719 9.475624 10.306038 1.798107 0.000000 16 C 9.288380 10.018473 10.231081 2.293531 1.312739 17 C 8.566076 10.497347 10.340897 3.431209 2.738277 18 C 10.834701 9.679851 11.461985 3.009063 1.534905 19 O 10.210027 8.844933 11.501834 3.590754 2.331226 20 O 7.375647 9.862904 9.221639 3.540323 3.485402 21 H 10.847775 8.900221 12.144073 4.402518 3.226871 22 H 6.840448 10.147710 9.458849 4.481405 4.368841 23 O 12.058077 10.590528 12.320899 3.813239 2.477365 24 O 9.095656 11.410666 11.512784 4.559065 3.515273 25 Se 3.494710 9.485613 9.479780 7.535982 7.647448 26 Se 2.641294 9.104790 6.474174 9.043199 9.950619 27 Se 5.880092 8.545454 5.905575 4.535359 5.680333 28 Se 2.642385 6.479736 9.113112 9.041650 9.427268 29 Se 4.850829 4.818666 4.827742 8.706505 9.923225 30 Se 6.485006 9.107721 2.637576 8.697332 10.190338 31 Se 9.495816 9.512871 3.580006 6.533876 8.277320 32 Se 9.129135 6.489104 2.642555 8.276760 9.975123 33 Se 8.568856 5.889272 5.876184 3.745889 5.336985 34 Se 9.128618 2.640715 6.491977 8.256451 9.511624 35 Se 9.498977 3.604533 9.513968 6.483280 6.975637 36 Se 5.873790 5.897317 8.560530 4.541696 4.784051 37 Se 6.491620 2.637116 9.115159 8.685578 9.214362 16 17 18 19 20 16 C 0.000000 17 C 1.461323 0.000000 18 C 2.652599 3.950345 0.000000 19 O 3.262486 4.302996 1.377224 0.000000 20 O 2.363055 1.364810 4.844814 5.033723 0.000000 21 H 4.216238 5.254627 1.999538 0.974341 5.995699 22 H 3.228528 1.993287 5.644546 5.704536 0.972733 23 O 3.524853 4.838308 1.231409 2.334934 5.846981 24 O 2.350131 1.253327 4.404336 4.692845 2.326597 25 Se 6.810029 5.764044 8.673841 8.187540 4.738690 26 Se 9.285048 8.545057 11.194796 10.873408 7.201972 27 Se 5.067834 4.700749 7.103712 7.208580 3.439350 28 Se 9.146021 8.670290 10.093542 9.192966 7.722521 29 Se 9.893044 9.843571 10.799142 10.263752 8.713743 30 Se 9.791017 9.526998 11.515818 11.535061 8.251555 31 Se 8.189972 8.477056 9.521183 9.961794 7.606147 32 Se 10.236136 10.673104 10.857030 10.811819 9.748969 33 Se 5.860819 6.644439 6.081684 6.097733 6.114042 34 Se 10.111994 10.745000 9.870105 9.362988 10.071421 35 Se 7.847724 8.680451 6.751077 5.898345 8.488339 36 Se 4.834834 4.917565 5.354387 4.533469 4.374680 37 Se 9.540021 9.731616 9.433548 8.390484 9.080179 21 22 23 24 25 21 H 0.000000 22 H 6.641311 0.000000 23 O 2.546572 6.666795 0.000000 24 O 5.565457 2.521623 5.171048 0.000000 25 Se 8.938457 3.958444 9.854088 5.999047 0.000000 26 Se 11.639842 6.730879 12.355382 9.232133 4.370632 27 Se 8.090716 3.578220 8.121814 5.760643 4.855720 28 Se 9.637038 7.338420 11.313545 9.158147 4.381926 29 Se 10.753521 8.714172 11.895541 10.818307 7.222359 30 Se 12.298435 8.243760 12.484855 10.565790 7.779750 31 Se 10.684799 8.083634 10.167747 9.679850 9.570543 32 Se 11.282808 10.161625 11.624864 11.893914 10.459894 33 Se 6.587866 6.797675 6.847079 7.847768 8.350236 34 Se 9.510119 10.504155 10.658295 11.831200 10.458337 35 Se 5.733536 9.003475 7.477885 9.513544 9.571376 36 Se 5.074014 4.563676 6.561790 5.655894 4.861964 37 Se 8.490670 9.153992 10.486602 10.444137 7.796336 26 27 28 29 30 26 Se 0.000000 27 Se 4.817390 0.000000 28 Se 5.069663 6.870514 0.000000 29 Se 4.920644 6.137786 4.922068 0.000000 30 Se 4.324090 4.827338 8.147860 4.919783 0.000000 31 Se 7.794978 4.858738 10.467853 7.254936 4.406536 32 Se 8.149508 6.890816 9.410690 4.919802 5.071026 33 Se 8.243597 4.766359 8.258749 6.126315 6.866724 34 Se 9.402585 8.237614 8.155481 4.919055 8.155559 35 Se 10.459421 8.286864 7.808729 7.258668 10.467225 36 Se 6.866535 4.736574 4.808371 6.133776 8.235201 37 Se 8.148901 8.230302 4.334025 4.916361 9.400116 31 32 33 34 35 31 Se 0.000000 32 Se 4.433669 0.000000 33 Se 4.852375 4.795073 0.000000 34 Se 7.828333 4.343847 4.793878 0.000000 35 Se 9.590207 7.834596 4.857397 4.437283 0.000000 36 Se 8.321606 8.256420 4.795765 6.884344 4.844169 37 Se 10.476065 8.159654 6.886807 5.070791 4.426743 36 37 36 Se 0.000000 37 Se 4.817157 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.552744 0.047093 2.445165 2 48 0 1.836856 0.026991 -3.125311 3 48 0 -1.957537 -2.283363 -2.145128 4 48 0 -2.005242 2.271548 -2.123233 5 48 0 3.448997 2.318576 -0.017769 6 48 0 3.488570 -2.244498 -0.025911 7 48 0 0.436270 -4.085109 0.764406 8 48 0 -3.403515 -1.863514 1.759255 9 48 0 -3.499989 1.805750 1.767956 10 48 0 0.364107 4.155387 0.782516 11 48 0 1.711844 -4.028455 -2.614987 12 48 0 1.618816 4.068777 -2.629358 13 48 0 -5.125438 -0.047946 -0.884947 14 16 0 0.861549 0.736751 5.263864 15 6 0 2.431093 0.481135 6.103138 16 6 0 2.325747 -0.827210 6.082665 17 6 0 2.526486 -2.228547 5.720140 18 6 0 3.480534 1.520166 6.521494 19 8 0 4.323928 1.671236 5.443250 20 8 0 1.811681 -2.612914 4.622861 21 1 0 4.912735 2.446750 5.478234 22 1 0 2.105218 -3.432050 4.188048 23 8 0 3.543751 2.112309 7.599334 24 8 0 3.469214 -2.874789 6.234401 25 34 0 2.971527 -4.761061 0.561408 26 34 0 -0.709085 -4.693719 -1.794646 27 34 0 -0.823573 -2.373699 2.425739 28 34 0 3.518800 -2.120552 -2.892500 29 34 0 -0.905996 0.008744 -3.230194 30 34 0 -4.357733 -2.571166 -0.856624 31 34 0 -5.091936 -0.068054 2.694846 32 34 0 -4.423176 2.499438 -0.857359 33 34 0 -0.918675 2.391696 2.413663 34 34 0 -0.798914 4.708428 -1.781534 35 34 0 2.908950 4.809665 0.653827 36 34 0 3.126458 0.026971 1.391732 37 34 0 3.474951 2.213247 -2.886557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0140345 0.0140105 0.0119550 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4006.3585382272 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14483 LenP2D= 37727. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.32914761 A.U. after 17 cycles Convg = 0.4470D-08 -V/T = 2.1791 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14483 LenP2D= 37727. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 -0.000696846 0.002372172 -0.003314639 2 48 -0.003122128 0.000264698 0.001871603 3 48 0.000996305 0.001782949 0.003232960 4 48 0.000148949 -0.002366945 0.002910887 5 48 0.000386313 0.002980449 -0.000384092 6 48 -0.001454224 -0.004206451 -0.002048794 7 48 0.005329195 -0.002093382 -0.001336691 8 48 -0.001980476 0.002342901 -0.000945778 9 48 -0.004184953 -0.001873183 -0.001251745 10 48 0.004222217 0.001428527 0.001332156 11 48 -0.003136930 0.000926851 0.008814262 12 48 -0.003204464 -0.001198672 0.008852385 13 48 -0.001857935 -0.000680676 0.009798112 14 16 0.014419889 -0.001151152 -0.000906526 15 6 -0.031107670 0.008759722 0.013352180 16 6 0.015208840 -0.007481613 -0.008136095 17 6 -0.031880113 0.000321290 -0.004996304 18 6 0.009221569 0.009308545 -0.003649799 19 8 0.010139958 0.002695312 -0.000008406 20 8 0.007843164 -0.017825454 0.005661595 21 1 -0.008750455 -0.005597520 0.003853250 22 1 -0.002605747 0.012650639 0.000631033 23 8 0.002635516 0.002088664 -0.005729245 24 8 0.012902748 -0.004021964 0.001898387 25 34 0.001263655 0.000176010 -0.003745221 26 34 -0.001787923 -0.003937259 -0.002125744 27 34 0.001808984 -0.001129121 -0.002448015 28 34 0.004487071 -0.001568856 0.000105616 29 34 -0.000608993 -0.000186701 0.001512104 30 34 -0.003278140 -0.002502279 -0.002982259 31 34 0.002158689 0.000450233 -0.006567781 32 34 -0.001748603 0.004152722 -0.002247575 33 34 0.001280864 -0.000568670 -0.002450603 34 34 -0.000581865 0.004630280 -0.001642064 35 34 0.001620987 0.000370131 -0.006073988 36 34 0.001049299 0.000269260 -0.000940437 37 34 0.004863253 0.000418543 0.000105272 ------------------------------------------------------------------- Cartesian Forces: Max 0.031880113 RMS 0.006566515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016474382 RMS 0.003257174 Search for a local minimum. Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.30D-02 DEPred=-3.48D-02 R= 9.49D-01 SS= 1.41D+00 RLast= 1.56D+00 DXNew= 2.4000D+00 4.6830D+00 Trust test= 9.49D-01 RLast= 1.56D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00236 0.00237 0.00239 0.00359 Eigenvalues --- 0.00585 0.00614 0.00690 0.00894 0.00897 Eigenvalues --- 0.01140 0.01142 0.01233 0.01300 0.01434 Eigenvalues --- 0.01808 0.01891 0.01911 0.01987 0.02428 Eigenvalues --- 0.02491 0.02558 0.02822 0.03753 0.03886 Eigenvalues --- 0.04039 0.04127 0.04920 0.04944 0.04987 Eigenvalues --- 0.06745 0.06790 0.06803 0.06919 0.07316 Eigenvalues --- 0.07511 0.07737 0.07769 0.08047 0.08080 Eigenvalues --- 0.08107 0.08740 0.08771 0.08913 0.08940 Eigenvalues --- 0.09058 0.09136 0.09190 0.09217 0.09251 Eigenvalues --- 0.09255 0.09434 0.09466 0.09595 0.09643 Eigenvalues --- 0.09834 0.10016 0.10041 0.10502 0.10531 Eigenvalues --- 0.10831 0.10949 0.11057 0.11091 0.11108 Eigenvalues --- 0.11278 0.11444 0.11604 0.11739 0.11870 Eigenvalues --- 0.12310 0.13413 0.13434 0.13859 0.14471 Eigenvalues --- 0.14539 0.14821 0.16007 0.16032 0.16056 Eigenvalues --- 0.16493 0.17260 0.17731 0.17863 0.18024 Eigenvalues --- 0.18532 0.19203 0.19222 0.21905 0.24769 Eigenvalues --- 0.24929 0.24996 0.25101 0.25218 0.25476 Eigenvalues --- 0.28162 0.28629 0.29484 0.39502 0.41036 Eigenvalues --- 0.55371 0.55512 0.64895 0.80137 0.83641 RFO step: Lambda=-2.53696551D-02 EMin= 1.77697407D-03 Quartic linear search produced a step of 0.12483. Iteration 1 RMS(Cart)= 0.14918893 RMS(Int)= 0.01064233 Iteration 2 RMS(Cart)= 0.02559710 RMS(Int)= 0.00278658 Iteration 3 RMS(Cart)= 0.00048409 RMS(Int)= 0.00276060 Iteration 4 RMS(Cart)= 0.00000590 RMS(Int)= 0.00276060 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00276060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.51465 0.00230 0.02640 0.03480 0.06120 5.57585 R2 5.26242 -0.00112 -0.00345 -0.00969 -0.01369 5.24874 R3 5.23124 -0.00067 -0.00232 -0.00477 -0.00756 5.22368 R4 5.25539 -0.00285 -0.00318 -0.02252 -0.02617 5.22922 R5 5.17353 -0.00282 0.00671 -0.01461 -0.00769 5.16584 R6 5.18714 -0.00101 -0.00079 -0.01399 -0.01438 5.17276 R7 5.18215 -0.00315 0.00766 -0.01541 -0.00739 5.17476 R8 5.17222 -0.00314 0.00675 -0.01657 -0.00950 5.16272 R9 5.18793 -0.00124 -0.00073 -0.01444 -0.01468 5.17325 R10 5.17661 -0.00338 0.00735 -0.01735 -0.00968 5.16693 R11 5.19382 -0.00121 -0.00069 -0.01446 -0.01473 5.17909 R12 5.17549 -0.00327 0.00661 -0.01854 -0.01173 5.16376 R13 5.17881 -0.00337 0.00681 -0.01785 -0.01081 5.16800 R14 4.98122 -0.00088 -0.00130 -0.01053 -0.01194 4.96928 R15 5.12049 -0.00312 0.00275 -0.01958 -0.01705 5.10344 R16 5.42510 -0.00507 0.01354 -0.02387 -0.01042 5.41468 R17 4.98020 0.00048 -0.00160 -0.00140 -0.00326 4.97694 R18 5.42243 -0.00491 0.01356 -0.02270 -0.00935 5.41308 R19 5.10590 -0.00328 0.00150 -0.02367 -0.02240 5.08350 R20 4.97312 0.00076 -0.00245 -0.00375 -0.00654 4.96658 R21 5.42157 -0.00548 0.01340 -0.02469 -0.01143 5.41014 R22 5.09741 -0.00333 0.00040 -0.02556 -0.02536 5.07205 R23 5.12691 -0.00290 0.00316 -0.01772 -0.01480 5.11210 R24 5.42918 -0.00477 0.01363 -0.02217 -0.00867 5.42051 R25 4.98177 -0.00074 -0.00142 -0.01134 -0.01287 4.96891 R26 4.96555 -0.00029 -0.00166 -0.00819 -0.00993 4.95561 R27 5.41984 -0.00477 0.01353 -0.02267 -0.00922 5.41062 R28 5.14875 -0.00359 0.00460 -0.02050 -0.01607 5.13268 R29 5.14644 -0.00350 0.00438 -0.01989 -0.01572 5.13071 R30 5.42217 -0.00502 0.01370 -0.02226 -0.00863 5.41354 R31 4.97140 0.00013 -0.00139 -0.00580 -0.00737 4.96403 R32 4.99132 -0.00190 0.00439 -0.00537 -0.00048 4.99085 R33 4.99338 -0.00175 0.00456 -0.00438 0.00066 4.99405 R34 4.99023 -0.00245 0.00401 -0.00746 -0.00325 4.98697 R35 4.98343 -0.00203 0.00378 -0.00531 -0.00131 4.98211 R36 4.98430 -0.00208 0.00389 -0.00493 -0.00090 4.98340 R37 4.99371 -0.00232 0.00420 -0.00606 -0.00174 4.99196 R38 3.39793 0.01563 0.00806 0.06336 0.07142 3.46935 R39 2.48072 -0.01574 -0.00928 -0.00093 -0.01021 2.47051 R40 2.90055 -0.01647 -0.00115 -0.03503 -0.03618 2.86437 R41 2.76150 -0.00994 -0.00268 -0.00268 -0.00537 2.75613 R42 2.57912 -0.00277 -0.00030 0.00804 0.00774 2.58686 R43 2.36844 -0.01038 0.00059 -0.00476 -0.00417 2.36428 R44 2.60258 -0.00409 0.00058 0.00292 0.00350 2.60608 R45 2.32702 -0.00635 -0.00041 -0.00285 -0.00327 2.32376 R46 1.84124 0.01001 -0.00219 0.00843 0.00624 1.84748 R47 1.83820 0.01159 -0.00271 0.01088 0.00817 1.84637 A1 1.83846 0.00205 -0.00463 0.00879 0.00416 1.84262 A2 1.43748 -0.00032 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0.00592 0.01186 0.01480 1.56121 A77 1.87662 0.00028 -0.00179 0.00034 -0.00204 1.87458 A78 1.90589 -0.00068 -0.00194 -0.00549 -0.00793 1.89796 A79 2.00656 -0.00126 0.00442 -0.00102 0.00403 2.01059 A80 1.68188 -0.00041 -0.00247 -0.00548 -0.00790 1.67398 A81 1.72036 0.00044 -0.00433 -0.00104 -0.00805 1.71230 A82 1.44079 -0.00093 -0.01353 -0.02923 -0.03970 1.40109 D1 1.78491 0.00641 0.00933 0.17210 0.18149 1.96640 D2 -2.45108 0.00491 0.00989 0.16365 0.17294 -2.27814 D3 -0.37991 0.00484 0.01100 0.16597 0.17750 -0.20241 D4 -2.30262 -0.00033 -0.00099 0.00148 0.00037 -2.30225 D5 1.80392 0.00155 -0.00366 0.00962 0.00589 1.80982 D6 2.41883 -0.00069 0.01418 0.01465 0.02924 2.44807 D7 0.24219 0.00119 0.01151 0.02279 0.03476 0.27695 D8 -0.26458 -0.00073 -0.01008 -0.01691 -0.02751 -0.29208 D9 -2.44122 0.00116 -0.01275 -0.00878 -0.02199 -2.46321 D10 -2.03893 -0.00325 -0.00035 -0.02497 -0.02552 -2.06444 D11 2.02738 -0.00147 -0.00242 -0.01769 -0.02021 2.00717 D12 -0.23517 -0.00107 -0.01148 -0.02234 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-1.50139 D31 -2.94457 0.00085 0.00911 0.02306 0.02980 -2.91478 D32 1.52307 -0.00007 -0.00250 -0.00354 -0.00550 1.51758 D33 0.06764 0.00089 0.01219 0.02701 0.03655 0.10419 D34 1.51432 0.00015 -0.00328 -0.00474 -0.00735 1.50698 D35 0.07138 0.00092 0.01188 0.02495 0.03413 0.10551 D36 -1.49336 0.00012 -0.00600 -0.00577 -0.01080 -1.50416 D37 -2.93631 0.00090 0.00917 0.02392 0.03068 -2.90562 D38 -0.37643 0.00038 0.00268 0.00881 0.01081 -0.36562 D39 -2.59466 -0.00068 -0.00438 -0.00970 -0.01317 -2.60783 D40 2.60128 0.00047 0.00559 0.00982 0.01459 2.61587 D41 0.38305 -0.00058 -0.00146 -0.00869 -0.00939 0.37366 D42 1.48901 0.00047 0.00559 0.00892 0.01370 1.50270 D43 2.94502 -0.00069 -0.00921 -0.02323 -0.03013 2.91490 D44 -1.51893 0.00044 0.00280 0.00782 0.01010 -1.50883 D45 -0.06291 -0.00071 -0.01200 -0.02433 -0.03372 -0.09664 D46 -2.61066 -0.00042 -0.00592 -0.01021 -0.01535 -2.62601 D47 -0.39568 0.00063 0.00107 0.00795 0.00828 -0.38740 D48 0.39205 -0.00026 -0.00120 -0.00600 -0.00652 0.38552 D49 2.60703 0.00079 0.00578 0.01216 0.01711 2.62414 D50 1.53098 -0.00013 -0.00178 -0.00462 -0.00588 1.52510 D51 0.08301 0.00056 0.01237 0.02483 0.03451 0.11752 D52 -1.49645 -0.00023 -0.00606 -0.00839 -0.01364 -1.51009 D53 -2.94441 0.00046 0.00809 0.02106 0.02674 -2.91766 D54 -1.52937 -0.00001 0.00185 0.00426 0.00556 -1.52381 D55 -0.07431 -0.00070 -0.01187 -0.02353 -0.03271 -0.10703 D56 1.49821 0.00012 0.00613 0.00812 0.01341 1.51162 D57 2.95328 -0.00058 -0.00759 -0.01968 -0.02487 2.92841 D58 -1.11791 0.00362 0.02089 0.05761 0.07907 -1.03884 D59 1.62897 0.00315 0.01074 0.03446 0.04515 1.67411 D60 0.84272 -0.00086 -0.00506 -0.01948 -0.02590 0.81682 D61 2.96908 -0.00236 -0.00592 -0.02696 -0.03496 2.93412 D62 -1.86323 0.00038 0.00660 0.01114 0.01699 -1.84625 D63 0.26312 -0.00113 0.00574 0.00366 0.00793 0.27105 D64 -2.28246 0.00012 0.00482 0.01100 0.01493 -2.26754 D65 -0.57462 0.00052 -0.00092 0.00782 0.00433 -0.57029 D66 0.51427 0.00010 -0.00078 -0.00082 -0.00136 0.51291 D67 2.22211 0.00051 -0.00651 -0.00400 -0.01196 2.21015 D68 -1.66073 -0.00137 -0.01026 -0.02106 -0.03162 -1.69235 D69 1.07132 -0.00189 -0.02135 -0.04621 -0.06826 1.00306 D70 2.27149 -0.00043 -0.00600 -0.01403 -0.01879 2.25269 D71 0.55878 -0.00091 -0.00045 -0.01173 -0.00918 0.54960 D72 -0.51980 0.00002 0.00000 0.00114 0.00107 -0.51872 D73 -2.23251 -0.00046 0.00555 0.00344 0.01069 -2.22182 D74 -0.83588 0.00146 0.00671 0.02474 0.03253 -0.80335 D75 -2.94631 0.00248 0.00741 0.02912 0.03838 -2.90793 D76 1.84997 0.00003 -0.00605 -0.00823 -0.01369 1.83627 D77 -0.26046 0.00105 -0.00535 -0.00385 -0.00784 -0.26830 D78 1.66666 0.00222 0.01071 0.02678 0.03759 1.70425 D79 -1.08377 0.00215 0.02079 0.04453 0.06572 -1.01805 D80 -2.28318 0.00008 0.00536 0.00942 0.01389 -2.26929 D81 -0.56866 0.00067 -0.00017 0.00806 0.00529 -0.56337 D82 0.52208 -0.00028 -0.00003 -0.00254 -0.00262 0.51946 D83 2.23660 0.00031 -0.00556 -0.00391 -0.01122 2.22538 D84 0.85326 -0.00102 -0.00570 -0.01760 -0.02435 0.82891 D85 2.96293 -0.00134 -0.00633 -0.01962 -0.02781 2.93512 D86 -1.85021 -0.00023 0.00610 0.00812 0.01364 -1.83658 D87 0.25946 -0.00055 0.00547 0.00610 0.01017 0.26963 D88 1.85571 -0.00019 -0.00669 -0.01167 -0.01747 1.83823 D89 -0.26373 0.00075 -0.00590 -0.00504 -0.00929 -0.27301 D90 -0.84786 0.00090 0.00529 0.01952 0.02634 -0.82152 D91 -2.96730 0.00184 0.00608 0.02615 0.03453 -2.93277 D92 -0.51392 0.00003 0.00085 0.00126 0.00178 -0.51214 D93 -2.22222 -0.00054 0.00648 0.00366 0.01146 -2.21076 D94 2.28544 0.00024 -0.00467 -0.00945 -0.01324 2.27220 D95 0.57713 -0.00033 0.00097 -0.00705 -0.00355 0.57358 D96 1.11050 -0.00411 -0.02161 -0.06227 -0.08454 1.02596 D97 -1.63682 -0.00381 -0.01131 -0.03937 -0.05068 -1.68750 D98 1.62777 0.00350 0.00966 0.03668 0.04640 1.67417 D99 -1.08305 0.00391 0.02189 0.06222 0.08496 -0.99809 D100 -2.26087 -0.00022 0.00660 0.01050 0.01601 -2.24485 D101 -0.55422 0.00013 0.00033 0.00658 0.00401 -0.55022 D102 0.51032 0.00003 -0.00029 -0.00148 -0.00144 0.50888 D103 2.21696 0.00038 -0.00656 -0.00540 -0.01345 2.20352 D104 0.81859 -0.00107 -0.00583 -0.02156 -0.02906 0.78954 D105 2.94712 -0.00208 -0.00779 -0.02798 -0.03823 2.90889 D106 -1.85489 0.00038 0.00807 0.01362 0.02089 -1.83399 D107 0.27364 -0.00063 0.00611 0.00721 0.01172 0.28536 D108 1.86738 0.00005 -0.00761 -0.00983 -0.01673 1.85065 D109 -0.27176 0.00056 -0.00603 -0.00730 -0.01180 -0.28355 D110 -0.81241 0.00113 0.00572 0.02239 0.02966 -0.78275 D111 -2.95154 0.00165 0.00731 0.02492 0.03459 -2.91695 D112 -0.51287 0.00005 0.00020 0.00175 0.00173 -0.51114 D113 -2.21825 -0.00028 0.00651 0.00607 0.01409 -2.20416 D114 2.26411 0.00043 -0.00625 -0.00874 -0.01391 2.25020 D115 0.55873 0.00009 0.00006 -0.00443 -0.00155 0.55718 D116 1.09849 -0.00347 -0.02090 -0.05719 -0.07901 1.01948 D117 -1.61784 -0.00337 -0.00914 -0.03397 -0.04324 -1.66108 D118 0.49826 -0.00376 -0.03323 -0.09872 -0.13247 0.36579 D119 -1.16189 -0.00227 -0.02848 -0.08498 -0.11572 -1.27761 D120 -0.49615 0.00358 0.03328 0.09825 0.13207 -0.36408 D121 1.16696 0.00253 0.02879 0.08754 0.11861 1.28556 D122 -0.53702 0.00330 0.02990 0.09148 0.12178 -0.41524 D123 1.13505 0.00234 0.02623 0.08160 0.11000 1.24505 D124 0.54024 -0.00338 -0.03000 -0.09308 -0.12361 0.41663 D125 -1.12405 -0.00278 -0.02555 -0.08355 -0.11136 -1.23540 D126 -0.53412 0.00364 0.03066 0.09671 0.12796 -0.40616 D127 1.13072 0.00280 0.02622 0.08682 0.11519 1.24591 D128 0.52479 -0.00359 -0.03089 -0.09703 -0.12834 0.39645 D129 -1.14638 -0.00270 -0.02718 -0.08705 -0.11642 -1.26280 D130 -1.22393 0.00051 0.03538 0.02886 0.06414 -1.15979 D131 1.83620 0.00331 0.01948 0.08916 0.10874 1.94494 D132 1.82487 0.00581 0.00526 0.18783 0.19331 2.01818 D133 -1.22336 0.00273 0.02271 0.12254 0.14503 -1.07833 D134 -1.54138 -0.00170 0.00731 -0.02482 -0.01741 -1.55878 D135 1.58497 -0.00208 0.01124 -0.04817 -0.03683 1.54814 D136 1.48041 0.00240 -0.01440 0.05847 0.04396 1.52437 D137 -1.67643 0.00202 -0.01047 0.03511 0.02454 -1.65190 D138 -1.42609 -0.00802 0.01787 -0.15107 -0.13364 -1.55974 D139 1.48572 0.01011 -0.01083 0.23987 0.22948 1.71520 D140 2.83238 0.01256 -0.05004 0.24253 0.18926 3.02163 D141 -0.06428 -0.00695 -0.01944 -0.17860 -0.19480 -0.25909 D142 2.89892 0.00286 -0.03621 0.02177 -0.01443 2.88449 D143 -0.22740 0.00326 -0.04031 0.04513 0.00482 -0.22257 Item Value Threshold Converged? Maximum Force 0.016474 0.000450 NO RMS Force 0.003257 0.000300 NO Maximum Displacement 1.113910 0.001800 NO RMS Displacement 0.156589 0.001200 NO Predicted change in Energy=-2.091535D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.706200 -0.136468 2.463326 2 48 0 -1.726760 0.417586 -3.048404 3 48 0 2.405964 1.861967 -1.815832 4 48 0 1.541043 -2.602985 -2.048013 5 48 0 -3.900420 -1.654409 -0.166195 6 48 0 -3.032592 2.805922 0.095135 7 48 0 0.319820 3.954839 1.091639 8 48 0 3.574395 0.969758 2.078418 9 48 0 2.929963 -2.654892 1.884581 10 48 0 -1.264143 -4.119725 0.643211 11 48 0 -0.828911 4.304020 -2.225254 12 48 0 -2.337273 -3.581887 -2.705981 13 48 0 4.951527 -1.022690 -0.517796 14 16 0 -1.323920 -0.936113 5.235527 15 6 0 -3.014537 -0.630374 5.882726 16 6 0 -2.799320 0.657019 5.809011 17 6 0 -2.792991 2.084510 5.510007 18 6 0 -4.102115 -1.622012 6.245163 19 8 0 -4.847772 -1.845791 5.106842 20 8 0 -1.952021 2.417330 4.482434 21 1 0 -5.431731 -2.628560 5.152196 22 1 0 -2.012827 3.350112 4.198076 23 8 0 -4.267222 -2.159472 7.338777 24 8 0 -3.390728 2.904331 6.242066 25 34 0 -2.001516 5.139091 0.750487 26 34 0 1.669474 4.456930 -1.382764 27 34 0 1.122405 1.943229 2.676953 28 34 0 -2.961313 2.840438 -2.768247 29 34 0 0.958318 -0.114472 -3.037417 30 34 0 4.762753 1.606855 -0.453319 31 34 0 4.877116 -1.182618 2.842687 32 34 0 3.806162 -3.392758 -0.739465 33 34 0 0.264193 -2.724031 2.400414 34 34 0 -0.121769 -4.769293 -1.902309 35 34 0 -3.860144 -4.248463 0.263004 36 34 0 -3.182990 0.444353 1.374535 37 34 0 -3.778159 -1.396095 -3.017231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.632733 0.000000 3 Cd 5.656014 4.548063 0.000000 4 Cd 5.611237 4.561049 4.553877 0.000000 5 Cd 4.406990 4.162341 7.406529 5.835285 0.000000 6 Cd 4.435998 4.158267 5.841296 7.400506 4.551480 7 Cd 4.435429 5.817268 4.145539 7.372507 7.131355 8 Cd 4.437949 7.395366 4.162505 5.824641 8.233917 9 Cd 4.460839 7.447115 5.862563 4.170982 7.201442 10 Cd 4.414800 5.867642 7.436210 4.172799 3.699038 11 Cd 6.458775 4.072847 4.073778 7.304438 7.012615 12 Cd 6.422853 4.060266 7.275040 4.053703 3.550931 13 Cd 6.456187 7.285457 4.060299 4.058361 8.881421 14 S 2.950611 8.403469 8.453575 8.002276 6.027678 15 C 4.155076 9.084144 9.739681 9.356341 6.198620 16 C 4.025467 8.925330 9.310484 9.549827 6.500632 17 C 4.309258 8.784184 8.985909 9.893438 6.886594 18 C 5.295411 9.806766 10.930363 10.078904 6.414612 19 O 5.202171 9.020623 10.690536 9.621967 5.360879 20 O 3.485792 7.795077 7.679102 8.947166 6.479588 21 H 5.980901 9.500297 11.408229 10.023135 5.619534 22 H 4.107661 7.822597 7.609690 9.331827 6.903267 23 O 6.367373 10.999486 12.021241 11.047374 7.530885 24 O 5.543647 9.760406 9.980876 11.107579 7.880844 25 Se 5.695891 6.066273 6.062294 8.962202 7.113211 26 Se 6.444807 5.533992 2.731995 7.092351 8.357764 27 Se 2.777512 6.574575 4.673247 6.570283 6.801121 28 Se 6.427818 2.733646 5.538245 7.100760 5.277901 29 Se 5.747110 2.737307 2.737565 2.740654 5.850013 30 Se 6.438589 7.089612 2.734223 5.535812 9.261146 31 Se 5.693133 8.993152 6.089161 6.088167 9.290914 32 Se 6.420491 7.103741 5.543577 2.732545 7.920978 33 Se 2.764255 6.597216 6.587510 4.629633 5.007551 34 Se 6.392449 5.549166 7.097219 2.734787 5.195652 35 Se 5.630034 6.106453 8.995723 6.100919 2.629630 36 Se 2.767183 4.656577 6.589724 6.581534 2.700622 37 Se 6.407815 2.738366 7.092370 5.539845 2.865323 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.681263 0.000000 8 Cd 7.138430 4.525119 0.000000 9 Cd 8.280982 7.150534 3.686591 0.000000 10 Cd 7.168848 8.240668 7.167573 4.612728 0.000000 11 Cd 3.533372 3.527505 7.002000 8.913268 8.909378 12 Cd 7.009552 8.847841 8.863169 7.048146 3.557803 13 Cd 8.875815 6.987044 3.550587 3.538675 7.040889 14 S 6.583768 6.617787 6.131327 5.681422 5.588231 15 C 6.730874 7.422711 7.774780 7.444522 6.533910 16 C 6.109057 6.546622 7.391845 7.693802 7.201358 17 C 5.467968 5.719240 7.318612 8.267880 8.032161 18 C 7.653321 8.787126 9.110865 8.338563 6.758294 19 O 7.074639 8.744894 9.382514 8.457586 6.159316 20 O 4.535088 4.361500 6.198067 7.504001 7.612220 21 H 7.801494 9.638962 10.173805 8.977523 6.318490 22 H 4.262650 3.931525 6.432425 8.114401 8.306387 23 O 8.868471 9.871802 9.947583 9.043957 7.595504 24 O 6.158141 6.434178 8.342151 9.478595 9.230759 25 Se 2.633682 2.628200 7.087843 9.292568 9.288751 26 Se 5.198023 2.862923 5.269618 7.927318 9.288148 27 Se 4.967294 2.684015 2.705208 5.003782 6.825769 28 Se 2.864477 5.187142 8.348957 9.303471 7.934878 29 Se 5.853969 5.832330 5.847323 5.879386 5.876087 30 Se 7.906071 5.257335 2.868410 5.194938 8.385676 31 Se 9.274749 7.087212 2.629431 2.622396 7.153975 32 Se 9.267618 8.336348 5.198627 2.863178 5.305494 33 Se 6.838383 6.806122 4.970433 2.716099 2.715057 34 Se 8.357425 9.234132 7.902184 5.303234 2.864721 35 Se 7.104743 9.244074 9.262717 7.160623 2.626852 36 Se 2.690072 4.967214 6.814231 6.872674 5.004760 37 Se 5.282011 7.893588 9.253267 8.403049 5.209345 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.043245 0.000000 13 Cd 8.043800 8.028963 0.000000 14 S 9.130568 8.431758 8.514074 0.000000 15 C 9.739844 9.106920 10.226376 1.835900 0.000000 16 C 9.040606 9.522967 10.145222 2.245831 1.307338 17 C 8.283604 9.990905 10.294011 3.370115 2.749290 18 C 10.843417 9.331600 11.316592 3.034501 1.515762 19 O 10.379357 8.387898 11.328738 3.641649 2.332378 20 O 7.057907 9.370823 9.192116 3.493886 3.518275 21 H 11.120853 8.499143 11.938997 4.443583 3.220131 22 H 6.600816 9.788967 9.479614 4.463477 4.436862 23 O 12.044476 10.326912 12.165662 3.818808 2.455085 24 O 8.956425 11.101726 11.432867 4.475916 3.572784 25 Se 3.305659 9.386978 9.376613 7.581742 7.787992 26 Se 2.641042 9.078959 6.445639 9.046938 10.030352 27 Se 5.780363 8.454126 5.802178 4.563049 5.832212 28 Se 2.642736 6.452872 9.088526 9.000210 9.321411 29 Se 4.834964 4.795178 4.808229 8.621212 9.778481 30 Se 6.456095 9.077879 2.637100 8.710754 10.277981 31 Se 9.399254 9.412312 3.365110 6.651262 8.474963 32 Se 9.106694 6.453275 2.641632 8.249447 9.899804 33 Se 8.484409 5.794722 5.777682 3.708992 5.221108 34 Se 9.106556 2.638993 6.456953 8.190674 9.279307 35 Se 9.408761 3.402694 9.415986 6.490769 6.736980 36 Se 5.779031 5.794520 8.479592 4.502120 4.637586 37 Se 6.466576 2.636421 9.088125 8.622231 8.965416 16 17 18 19 20 16 C 0.000000 17 C 1.458484 0.000000 18 C 2.661106 3.999070 0.000000 19 O 3.309570 4.453306 1.379077 0.000000 20 O 2.361444 1.368907 4.903713 5.191287 0.000000 21 H 4.260988 5.413317 1.993889 0.977646 6.165871 22 H 3.235187 1.982818 5.768683 5.988337 0.977057 23 O 3.525271 4.850684 1.229681 2.327437 5.870772 24 O 2.363834 1.251122 4.581905 5.096604 2.324512 25 Se 6.805448 5.710510 8.961947 8.710200 4.619292 26 Se 9.280683 8.547062 11.333580 11.149609 7.188584 27 Se 5.181125 4.834923 7.262140 7.476901 3.596752 28 Se 8.852283 8.314400 10.122077 9.356094 7.332807 29 Se 9.642320 9.589906 10.679277 10.150719 8.451523 30 Se 9.864274 9.637358 11.570701 11.627482 8.372975 31 Se 8.432734 8.753243 9.612310 10.006979 7.892116 32 Se 10.144734 10.611559 10.698665 10.557603 9.704742 33 Se 5.695186 6.491380 5.921249 5.850491 5.973274 34 Se 9.801969 10.442819 9.598429 8.944841 9.785822 35 Se 7.479793 8.293154 6.537815 5.496454 8.116484 36 Se 4.456120 4.465908 5.370072 4.684696 3.881617 37 Se 9.114601 9.262772 9.270810 8.206513 8.609411 21 22 23 24 25 21 H 0.000000 22 H 6.952968 0.000000 23 O 2.521361 6.730662 0.000000 24 O 5.997198 2.505041 5.254818 0.000000 25 Se 9.564403 3.884127 10.089995 6.089458 0.000000 26 Se 11.972342 6.777180 12.453369 9.281931 4.300264 27 Se 8.365690 3.758034 8.222702 5.831134 4.866588 28 Se 9.937117 7.049046 11.351494 9.020766 4.311207 29 Se 10.687521 8.554730 11.796342 10.683454 7.121008 30 Se 12.380954 8.401363 12.507694 10.629717 7.725359 31 Se 10.662875 8.357873 10.236600 9.829353 9.573760 32 Se 10.983366 10.183627 11.487320 11.840200 10.427920 33 Se 6.326528 6.731392 6.726060 7.732736 8.347717 34 Se 9.085399 10.330322 10.459140 11.657678 10.428175 35 Se 5.384995 8.754183 7.388921 9.334452 9.582187 36 Se 5.363800 4.217238 6.597548 5.457793 4.881175 37 Se 8.425722 8.814961 10.395615 10.216572 7.749891 26 27 28 29 30 26 Se 0.000000 27 Se 4.806170 0.000000 28 Se 5.096744 6.865270 0.000000 29 Se 4.913383 6.075778 4.916040 0.000000 30 Se 4.307571 4.812887 8.157316 4.910626 0.000000 31 Se 7.742603 4.888378 10.445502 7.146575 4.319478 32 Se 8.160690 6.880931 9.421645 4.913039 5.098340 33 Se 8.237321 4.753559 8.251197 6.071376 6.865668 34 Se 9.412846 8.220435 8.168284 4.911457 8.161702 35 Se 10.443615 8.306021 7.762016 7.155434 10.447593 36 Se 6.873854 4.741238 4.790929 6.076844 8.235732 37 Se 8.161256 8.221334 4.321740 4.906850 9.409491 31 32 33 34 35 31 Se 0.000000 32 Se 4.343210 0.000000 33 Se 4.883710 4.780333 0.000000 34 Se 7.769689 4.321539 4.779695 0.000000 35 Se 9.612174 7.778780 4.889025 4.351470 0.000000 36 Se 8.352713 8.248676 4.793136 6.876837 4.869966 37 Se 10.454568 8.166811 6.888751 5.098108 4.347720 36 37 36 Se 0.000000 37 Se 4.798863 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.539127 0.098609 2.387998 2 48 0 -1.572871 1.002833 -3.074734 3 48 0 2.837891 1.264292 -1.996912 4 48 0 0.797562 -2.800445 -2.226624 5 48 0 -4.117024 -0.460791 -0.123434 6 48 0 -2.074080 3.598202 0.135256 7 48 0 1.497641 3.788443 1.006067 8 48 0 3.864380 0.023136 1.841356 9 48 0 2.263396 -3.291999 1.647236 10 48 0 -2.212262 -3.556545 0.562914 11 48 0 0.365222 4.491111 -2.259997 12 48 0 -3.222408 -2.691862 -2.737070 13 48 0 4.560443 -2.219646 -0.821742 14 16 0 -1.247815 -0.554731 5.176728 15 6 0 -2.769503 0.181699 5.892734 16 6 0 -2.219208 1.365332 5.819779 17 6 0 -1.840532 2.743880 5.531019 18 6 0 -4.069569 -0.488220 6.290944 19 8 0 -4.888770 -0.483820 5.181555 20 8 0 -0.978973 2.857031 4.473277 21 1 0 -5.659483 -1.082016 5.244439 22 1 0 -0.797273 3.776810 4.198265 23 8 0 -4.333138 -0.980868 7.386363 24 8 0 -2.169082 3.680953 6.292108 25 34 0 -0.431075 5.557569 0.765884 26 34 0 2.841752 3.953679 -1.516311 27 34 0 1.787417 1.607746 2.543769 28 34 0 -2.100213 3.662676 -2.728377 29 34 0 0.869165 -0.229814 -3.174208 30 34 0 5.087414 0.362669 -0.730934 31 34 0 4.567932 -2.412819 2.537810 32 34 0 2.813270 -4.191534 -1.014768 33 34 0 -0.302408 -2.652877 2.268016 34 34 0 -1.379608 -4.443781 -2.030564 35 34 0 -4.759468 -2.977784 0.285185 36 34 0 -2.806725 1.341325 1.402624 37 34 0 -4.033520 -0.194637 -2.975147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0142931 0.0142166 0.0119394 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4031.9748251077 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14523 LenP2D= 37947. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.34474863 A.U. after 17 cycles Convg = 0.4756D-08 -V/T = 2.1790 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14523 LenP2D= 37947. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 -0.000976462 0.001899197 -0.001788595 2 48 -0.003680330 0.000415120 0.001345878 3 48 0.001680916 0.002153242 0.002932702 4 48 0.000531203 -0.002961984 0.002654900 5 48 -0.000280790 0.004759964 -0.001809706 6 48 -0.002263229 -0.004662836 -0.003829985 7 48 0.006889517 -0.001529325 -0.001883306 8 48 -0.001775523 0.004477989 -0.002204638 9 48 -0.005003356 -0.003642541 -0.002717314 10 48 0.006217892 0.000589991 0.000443113 11 48 -0.003342951 0.003316864 0.007311423 12 48 -0.004498961 -0.002949008 0.007595216 13 48 0.001133265 -0.001050217 0.009731442 14 16 0.005774552 0.003590155 0.000462201 15 6 -0.020676005 0.010133123 0.009464385 16 6 0.009851302 -0.015047008 -0.013892086 17 6 0.002624569 0.008098668 0.027324250 18 6 0.004373534 0.006088153 -0.007949593 19 8 0.007922942 0.002645831 -0.000455197 20 8 -0.003804178 -0.013755200 -0.004908506 21 1 -0.006379219 -0.003907948 0.003775551 22 1 -0.000380823 0.008656632 0.000912323 23 8 0.001936399 0.000688675 -0.001405194 24 8 -0.002286794 -0.005797308 -0.012087867 25 34 -0.000017026 0.001090374 -0.002923721 26 34 -0.001846629 -0.004129235 -0.001212376 27 34 0.000706986 -0.002140841 -0.000077182 28 34 0.004172054 -0.002117049 0.000659195 29 34 -0.000532523 -0.000075173 0.001213326 30 34 -0.004011339 -0.001955059 -0.002314619 31 34 0.003172545 -0.000090755 -0.005191014 32 34 -0.002204970 0.003880051 -0.001919708 33 34 0.001490120 -0.000715838 -0.001669219 34 34 -0.000239201 0.004637786 -0.001027504 35 34 0.000560115 -0.000971084 -0.005434392 36 34 0.000396721 -0.000456387 0.000279893 37 34 0.004765676 0.000832978 0.000595926 ------------------------------------------------------------------- Cartesian Forces: Max 0.027324250 RMS 0.005643057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016433275 RMS 0.002597429 Search for a local minimum. Step number 8 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.56D-02 DEPred=-2.09D-02 R= 7.46D-01 SS= 1.41D+00 RLast= 8.13D-01 DXNew= 4.0363D+00 2.4384D+00 Trust test= 7.46D-01 RLast= 8.13D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00236 0.00237 0.00256 0.00345 Eigenvalues --- 0.00586 0.00622 0.00680 0.00838 0.00845 Eigenvalues --- 0.01080 0.01082 0.01270 0.01295 0.01359 Eigenvalues --- 0.01857 0.01925 0.01945 0.02185 0.02412 Eigenvalues --- 0.02468 0.02564 0.03648 0.03725 0.03867 Eigenvalues --- 0.04025 0.04788 0.04830 0.04878 0.04924 Eigenvalues --- 0.06435 0.06683 0.06704 0.07006 0.07228 Eigenvalues --- 0.07261 0.07720 0.07754 0.08092 0.08093 Eigenvalues --- 0.08108 0.08214 0.08781 0.08897 0.08941 Eigenvalues --- 0.09042 0.09085 0.09151 0.09188 0.09247 Eigenvalues --- 0.09274 0.09419 0.09478 0.09603 0.09621 Eigenvalues --- 0.09797 0.10009 0.10091 0.10100 0.10512 Eigenvalues --- 0.10847 0.10917 0.10993 0.11088 0.11101 Eigenvalues --- 0.11230 0.11434 0.11569 0.11716 0.12082 Eigenvalues --- 0.12455 0.13375 0.13497 0.13579 0.13925 Eigenvalues --- 0.14621 0.14701 0.15864 0.15897 0.16003 Eigenvalues --- 0.16212 0.17375 0.18037 0.18165 0.18204 Eigenvalues --- 0.18926 0.19313 0.19338 0.20814 0.23179 Eigenvalues --- 0.24945 0.24984 0.25021 0.25134 0.25479 Eigenvalues --- 0.26696 0.28461 0.28791 0.39488 0.41022 Eigenvalues --- 0.53147 0.55454 0.63272 0.80200 0.81032 RFO step: Lambda=-2.30834911D-02 EMin= 2.31449767D-03 Quartic linear search produced a step of 0.26075. Iteration 1 RMS(Cart)= 0.13830622 RMS(Int)= 0.00408091 Iteration 2 RMS(Cart)= 0.00890383 RMS(Int)= 0.00121575 Iteration 3 RMS(Cart)= 0.00003205 RMS(Int)= 0.00121559 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00121559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.57585 0.00100 0.01596 0.02456 0.04051 5.61636 R2 5.24874 -0.00173 -0.00357 -0.00719 -0.01101 5.23773 R3 5.22368 0.00033 -0.00197 0.01206 0.00977 5.23346 R4 5.22922 -0.00206 -0.00682 -0.02381 -0.03087 5.19835 R5 5.16584 -0.00223 -0.00200 -0.03567 -0.03768 5.12816 R6 5.17276 -0.00034 -0.00375 -0.01787 -0.02164 5.15112 R7 5.17476 -0.00245 -0.00193 -0.04012 -0.04190 5.13286 R8 5.16272 -0.00228 -0.00248 -0.03810 -0.04049 5.12223 R9 5.17325 -0.00046 -0.00383 -0.01856 -0.02233 5.15091 R10 5.16693 -0.00256 -0.00252 -0.04307 -0.04550 5.12143 R11 5.17909 -0.00060 -0.00384 -0.01854 -0.02232 5.15677 R12 5.16376 -0.00259 -0.00306 -0.04362 -0.04671 5.11705 R13 5.16800 -0.00253 -0.00282 -0.04206 -0.04488 5.12311 R14 4.96928 0.00086 -0.00311 0.00248 -0.00009 4.96919 R15 5.10344 -0.00237 -0.00445 -0.03681 -0.04121 5.06223 R16 5.41468 -0.00488 -0.00272 -0.07498 -0.07757 5.33711 R17 4.97694 0.00160 -0.00085 0.01643 0.01566 4.99260 R18 5.41308 -0.00501 -0.00244 -0.07220 -0.07474 5.33833 R19 5.08350 -0.00248 -0.00584 -0.04077 -0.04668 5.03682 R20 4.96658 0.00236 -0.00171 0.02124 0.01953 4.98611 R21 5.41014 -0.00525 -0.00298 -0.07435 -0.07726 5.33288 R22 5.07205 -0.00191 -0.00661 -0.03454 -0.04113 5.03093 R23 5.11210 -0.00228 -0.00386 -0.03500 -0.03889 5.07321 R24 5.42051 -0.00477 -0.00226 -0.07293 -0.07514 5.34537 R25 4.96891 0.00099 -0.00336 0.00234 -0.00048 4.96842 R26 4.95561 0.00159 -0.00259 0.00817 0.00602 4.96163 R27 5.41062 -0.00487 -0.00240 -0.07176 -0.07403 5.33660 R28 5.13268 -0.00308 -0.00419 -0.04414 -0.04838 5.08431 R29 5.13071 -0.00291 -0.00410 -0.04231 -0.04647 5.08424 R30 5.41354 -0.00499 -0.00225 -0.07221 -0.07431 5.33923 R31 4.96403 0.00161 -0.00192 0.00981 0.00818 4.97221 R32 4.99085 -0.00029 -0.00012 -0.00537 -0.00529 4.98555 R33 4.99405 -0.00028 0.00017 -0.00451 -0.00415 4.98990 R34 4.98697 -0.00088 -0.00085 -0.00883 -0.01013 4.97684 R35 4.98211 -0.00045 -0.00034 -0.00335 -0.00416 4.97795 R36 4.98340 -0.00027 -0.00023 -0.00178 -0.00262 4.98077 R37 4.99196 -0.00060 -0.00045 -0.00496 -0.00604 4.98592 R38 3.46935 0.00620 0.01862 0.07684 0.09546 3.56481 R39 2.47051 -0.01643 -0.00266 -0.06051 -0.06317 2.40734 R40 2.86437 -0.01068 -0.00943 -0.06807 -0.07750 2.78687 R41 2.75613 -0.00506 -0.00140 -0.02002 -0.02142 2.73471 R42 2.58686 -0.00081 0.00202 0.00661 0.00863 2.59549 R43 2.36428 -0.00978 -0.00109 -0.01877 -0.01986 2.34442 R44 2.60608 -0.00337 0.00091 -0.00334 -0.00242 2.60365 R45 2.32376 -0.00181 -0.00085 -0.00519 -0.00605 2.31771 R46 1.84748 0.00712 0.00163 0.02566 0.02729 1.87477 R47 1.84637 0.00802 0.00213 0.03107 0.03321 1.87958 A1 1.84262 0.00041 0.00109 0.01959 0.02084 1.86346 A2 1.41131 0.00161 -0.00682 0.00910 0.00233 1.41364 A3 1.81231 -0.00191 -0.00822 -0.03376 -0.04214 1.77017 A4 2.06183 -0.00141 -0.00058 -0.01851 -0.01958 2.04224 A5 2.05146 0.00163 0.00408 0.01982 0.02432 2.07579 A6 2.09640 -0.00039 0.00241 -0.00068 0.00140 2.09780 A7 2.23300 -0.00046 0.00097 -0.00215 -0.00155 2.23145 A8 1.82093 0.00098 -0.00093 0.00619 0.00603 1.82696 A9 2.22189 -0.00053 0.00017 -0.00390 -0.00415 2.21773 A10 2.23183 -0.00050 0.00092 -0.00240 -0.00177 2.23006 A11 1.81522 0.00088 -0.00132 0.00414 0.00362 1.81884 A12 2.22788 -0.00039 0.00052 -0.00187 -0.00189 2.22600 A13 2.22883 -0.00013 0.00125 0.00026 0.00111 2.22995 A14 2.22586 -0.00046 0.00097 -0.00200 -0.00135 2.22451 A15 1.82302 0.00059 -0.00201 0.00164 0.00033 1.82335 A16 2.30425 0.00132 0.00937 0.02279 0.03039 2.33464 A17 1.82418 -0.00314 -0.01096 -0.04557 -0.05506 1.76912 A18 2.07861 0.00157 -0.00107 0.01376 0.01249 2.09111 A19 1.80115 -0.00238 -0.01013 -0.03455 -0.04407 1.75709 A20 2.32027 -0.00011 0.00763 0.00659 0.01313 2.33340 A21 2.07989 0.00221 -0.00056 0.01895 0.01835 2.09824 A22 1.79791 -0.00222 -0.00971 -0.03219 -0.04136 1.75655 A23 2.31650 -0.00050 0.00635 -0.00140 0.00395 2.32045 A24 2.09551 0.00249 0.00104 0.02565 0.02671 2.12222 A25 2.08388 0.00160 -0.00070 0.01594 0.01520 2.09909 A26 2.31763 0.00147 0.01026 0.02601 0.03420 2.35183 A27 1.80606 -0.00327 -0.01216 -0.05037 -0.06087 1.74519 A28 1.82585 -0.00383 -0.01304 -0.05823 -0.06969 1.75616 A29 2.30994 0.00161 0.01037 0.02763 0.03580 2.34574 A30 2.05765 0.00206 -0.00060 0.02119 0.02067 2.07832 A31 2.05689 0.00206 -0.00057 0.02091 0.02047 2.07737 A32 2.31199 0.00142 0.01013 0.02595 0.03418 2.34617 A33 1.82799 -0.00355 -0.01251 -0.05396 -0.06508 1.76291 A34 2.60786 -0.00224 0.00977 -0.01547 -0.00874 2.59912 A35 2.62159 -0.00212 0.01097 -0.01068 -0.00255 2.61904 A36 2.61723 -0.00257 0.01053 -0.01463 -0.00718 2.61005 A37 2.07016 -0.00053 -0.00922 0.02083 0.01161 2.08177 A38 1.56332 -0.00329 -0.01874 -0.00176 -0.02087 1.54244 A39 2.26020 0.00081 0.00279 -0.00656 -0.00415 2.25605 A40 2.45884 0.00253 0.01673 0.00950 0.02585 2.48469 A41 2.92249 -0.00258 0.02684 0.00648 0.03332 2.95581 A42 1.97634 -0.00543 -0.00087 -0.01655 -0.02703 1.94931 A43 2.11685 0.00533 0.00706 0.03825 0.03569 2.15253 A44 2.18146 0.00190 -0.00166 0.01083 -0.00044 2.18103 A45 1.87208 0.00691 0.00468 0.05905 0.06369 1.93577 A46 2.20798 -0.00495 -0.00138 -0.03828 -0.03970 2.16828 A47 2.20256 -0.00193 -0.00342 -0.02104 -0.02449 2.17806 A48 1.99829 -0.00402 -0.00422 -0.03081 -0.03503 1.96326 A49 1.99582 -0.00430 -0.00753 -0.04462 -0.05216 1.94366 A50 1.54970 0.00106 0.00469 0.02185 0.02579 1.57549 A51 1.66846 -0.00112 -0.00314 -0.01204 -0.01526 1.65321 A52 1.72082 0.00172 -0.00186 0.01808 0.01499 1.73580 A53 1.38940 0.00040 -0.01007 -0.01283 -0.02270 1.36670 A54 1.89535 -0.00041 -0.00168 -0.00366 -0.00575 1.88960 A55 1.88628 0.00112 0.00056 0.01493 0.01476 1.90104 A56 1.99331 -0.00238 -0.00060 -0.02784 -0.02781 1.96549 A57 1.67398 -0.00091 -0.00246 -0.00893 -0.01140 1.66259 A58 1.71884 0.00167 -0.00203 0.01729 0.01414 1.73298 A59 1.39120 0.00057 -0.00933 -0.00980 -0.01904 1.37215 A60 1.96078 0.00039 0.00197 0.00596 0.00782 1.96860 A61 1.96764 0.00037 0.00218 0.00715 0.00918 1.97681 A62 1.96278 0.00010 0.00198 0.00525 0.00707 1.96985 A63 1.67443 -0.00052 -0.00208 -0.00571 -0.00808 1.66635 A64 1.71384 0.00194 -0.00182 0.01879 0.01584 1.72967 A65 1.39973 -0.00014 -0.01083 -0.02168 -0.03284 1.36688 A66 1.55630 -0.00029 0.00340 0.01007 0.01088 1.56718 A67 1.68174 -0.00093 -0.00212 -0.00929 -0.01171 1.67003 A68 1.71155 0.00174 -0.00245 0.01694 0.01328 1.72483 A69 1.39445 0.00012 -0.00987 -0.01728 -0.02734 1.36711 A70 1.90185 0.00088 0.00025 0.01252 0.01213 1.91398 A71 1.87373 0.00022 -0.00181 0.00020 -0.00207 1.87166 A72 2.02935 -0.00243 -0.00027 -0.02837 -0.02818 2.00117 A73 1.68121 -0.00093 -0.00217 -0.00949 -0.01198 1.66923 A74 1.70905 0.00168 -0.00258 0.01596 0.01225 1.72130 A75 1.40382 0.00010 -0.00931 -0.01594 -0.02506 1.37876 A76 1.56121 0.00002 0.00386 0.01290 0.01468 1.57589 A77 1.87458 0.00055 -0.00053 0.00700 0.00577 1.88035 A78 1.89796 -0.00045 -0.00207 -0.00501 -0.00761 1.89035 A79 2.01059 -0.00201 0.00105 -0.01907 -0.01734 1.99325 A80 1.67398 -0.00047 -0.00206 -0.00500 -0.00719 1.66679 A81 1.71230 0.00168 -0.00210 0.01676 0.01349 1.72579 A82 1.40109 0.00003 -0.01035 -0.01876 -0.02909 1.37200 D1 1.96640 0.00276 0.04732 0.10349 0.15096 2.11736 D2 -2.27814 0.00166 0.04509 0.08559 0.13040 -2.14774 D3 -0.20241 0.00166 0.04628 0.08825 0.13468 -0.06773 D4 -2.30225 0.00050 0.00010 0.00898 0.00881 -2.29343 D5 1.80982 0.00296 0.00154 0.03600 0.03727 1.84708 D6 2.44807 -0.00123 0.00762 -0.00709 0.00076 2.44883 D7 0.27695 0.00124 0.00906 0.01993 0.02922 0.30616 D8 -0.29208 -0.00071 -0.00717 -0.00862 -0.01584 -0.30793 D9 -2.46321 0.00175 -0.00573 0.01840 0.01261 -2.45059 D10 -2.06444 -0.00254 -0.00665 -0.04699 -0.05383 -2.11827 D11 2.00717 -0.00024 -0.00527 -0.02006 -0.02535 1.98181 D12 -0.26941 -0.00120 -0.00893 -0.01931 -0.02840 -0.29780 D13 -2.48098 0.00110 -0.00755 0.00762 0.00008 -2.48090 D14 2.46009 -0.00125 0.00668 -0.01305 -0.00623 2.45386 D15 0.24851 0.00105 0.00806 0.01388 0.02224 0.27076 D16 -1.78643 -0.00180 0.00358 -0.00614 -0.00274 -1.78916 D17 2.31022 0.00060 0.00394 0.01592 0.01953 2.32975 D18 2.47003 -0.00183 0.00576 -0.01736 -0.01134 2.45869 D19 0.28350 0.00057 0.00611 0.00470 0.01092 0.29441 D20 -0.26185 -0.00108 -0.00853 -0.01480 -0.02372 -0.28557 D21 -2.44839 0.00132 -0.00818 0.00726 -0.00146 -2.44985 D22 -1.51304 -0.00068 0.00132 -0.00559 -0.00449 -1.51753 D23 -0.10916 -0.00009 -0.00868 -0.01534 -0.02441 -0.13357 D24 1.50486 -0.00074 0.00301 -0.00465 -0.00196 1.50290 D25 2.90875 -0.00015 -0.00698 -0.01440 -0.02189 2.88686 D26 0.36810 -0.00041 -0.00295 -0.01037 -0.01351 0.35459 D27 2.60775 0.00038 0.00321 0.00812 0.01135 2.61910 D28 -2.62264 -0.00043 -0.00496 -0.01221 -0.01730 -2.63994 D29 -0.38299 0.00036 0.00120 0.00627 0.00756 -0.37543 D30 -1.50139 0.00027 -0.00319 0.00013 -0.00302 -1.50441 D31 -2.91478 0.00016 0.00777 0.01841 0.02642 -2.88835 D32 1.51758 0.00021 -0.00143 0.00123 -0.00029 1.51729 D33 0.10419 0.00011 0.00953 0.01950 0.02916 0.13335 D34 1.50698 0.00060 -0.00192 0.00403 0.00225 1.50923 D35 0.10551 0.00022 0.00890 0.01736 0.02656 0.13206 D36 -1.50416 0.00066 -0.00281 0.00514 0.00265 -1.50150 D37 -2.90562 0.00028 0.00800 0.01847 0.02695 -2.87867 D38 -0.36562 0.00033 0.00282 0.00909 0.01217 -0.35345 D39 -2.60783 -0.00060 -0.00343 -0.01033 -0.01369 -2.62152 D40 2.61587 0.00034 0.00380 0.00812 0.01206 2.62793 D41 0.37366 -0.00059 -0.00245 -0.01130 -0.01380 0.35986 D42 1.50270 -0.00002 0.00357 0.00340 0.00694 1.50964 D43 2.91490 -0.00007 -0.00786 -0.01777 -0.02630 2.88860 D44 -1.50883 0.00006 0.00263 0.00456 0.00733 -1.50150 D45 -0.09664 0.00000 -0.00879 -0.01660 -0.02591 -0.12255 D46 -2.62601 -0.00041 -0.00400 -0.00793 -0.01200 -2.63801 D47 -0.38740 0.00053 0.00216 0.01094 0.01328 -0.37413 D48 0.38552 -0.00037 -0.00170 -0.00891 -0.01080 0.37473 D49 2.62414 0.00057 0.00446 0.00996 0.01447 2.63861 D50 1.52510 0.00020 -0.00153 -0.00048 -0.00219 1.52290 D51 0.11752 0.00004 0.00900 0.01668 0.02601 0.14354 D52 -1.51009 0.00022 -0.00356 0.00053 -0.00305 -1.51314 D53 -2.91766 0.00006 0.00697 0.01769 0.02515 -2.89251 D54 -1.52381 -0.00021 0.00145 0.00098 0.00252 -1.52129 D55 -0.10703 -0.00007 -0.00853 -0.01491 -0.02344 -0.13047 D56 1.51162 -0.00021 0.00350 0.00016 0.00358 1.51520 D57 2.92841 -0.00007 -0.00648 -0.01573 -0.02238 2.90602 D58 -1.03884 0.00310 0.02062 0.06439 0.08524 -0.95360 D59 1.67411 0.00254 0.01177 0.03914 0.05072 1.72484 D60 0.81682 -0.00089 -0.00675 -0.02852 -0.03624 0.78059 D61 2.93412 -0.00238 -0.00912 -0.04222 -0.05291 2.88121 D62 -1.84625 0.00062 0.00443 0.01023 0.01441 -1.83184 D63 0.27105 -0.00087 0.00207 -0.00347 -0.00227 0.26878 D64 -2.26754 0.00012 0.00389 0.01354 0.01739 -2.25014 D65 -0.57029 0.00192 0.00113 0.02984 0.03020 -0.54009 D66 0.51291 -0.00022 -0.00035 -0.00247 -0.00247 0.51044 D67 2.21015 0.00157 -0.00312 0.01384 0.01034 2.22049 D68 -1.69235 -0.00096 -0.00825 -0.01484 -0.02358 -1.71593 D69 1.00306 -0.00126 -0.01780 -0.03611 -0.05422 0.94883 D70 2.25269 -0.00025 -0.00490 -0.01292 -0.01738 2.23531 D71 0.54960 -0.00215 -0.00239 -0.03127 -0.03249 0.51710 D72 -0.51872 0.00051 0.00028 0.00606 0.00661 -0.51211 D73 -2.22182 -0.00138 0.00279 -0.01230 -0.00850 -2.23032 D74 -0.80335 0.00102 0.00848 0.02859 0.03749 -0.76587 D75 -2.90793 0.00200 0.01001 0.03610 0.04703 -2.86090 D76 1.83627 -0.00031 -0.00357 -0.00605 -0.00970 1.82658 D77 -0.26830 0.00067 -0.00204 0.00146 -0.00016 -0.26845 D78 1.70425 0.00132 0.00980 0.02051 0.03059 1.73484 D79 -1.01805 0.00146 0.01714 0.03773 0.05478 -0.96327 D80 -2.26929 0.00011 0.00362 0.00988 0.01339 -2.25590 D81 -0.56337 0.00209 0.00138 0.02943 0.03006 -0.53331 D82 0.51946 -0.00070 -0.00068 -0.01030 -0.01139 0.50807 D83 2.22538 0.00128 -0.00293 0.00926 0.00528 2.23066 D84 0.82891 -0.00106 -0.00635 -0.02507 -0.03184 0.79706 D85 2.93512 -0.00149 -0.00725 -0.02693 -0.03508 2.90004 D86 -1.83658 0.00011 0.00356 0.00635 0.00998 -1.82659 D87 0.26963 -0.00032 0.00265 0.00448 0.00675 0.27638 D88 1.83823 -0.00065 -0.00456 -0.01178 -0.01604 1.82219 D89 -0.27301 0.00061 -0.00242 0.00023 -0.00118 -0.27420 D90 -0.82152 0.00080 0.00687 0.02685 0.03482 -0.78670 D91 -2.93277 0.00206 0.00900 0.03886 0.04968 -2.88309 D92 -0.51214 0.00030 0.00046 0.00286 0.00291 -0.50923 D93 -2.21076 -0.00175 0.00299 -0.01540 -0.01223 -2.22299 D94 2.27220 0.00007 -0.00345 -0.01122 -0.01480 2.25741 D95 0.57358 -0.00198 -0.00093 -0.02948 -0.02993 0.54365 D96 1.02596 -0.00350 -0.02204 -0.07178 -0.09416 0.93180 D97 -1.68750 -0.00301 -0.01321 -0.04768 -0.06069 -1.74819 D98 1.67417 0.00319 0.01210 0.04683 0.05895 1.73312 D99 -0.99809 0.00342 0.02215 0.07063 0.09342 -0.90467 D100 -2.24485 -0.00046 0.00418 0.00702 0.01124 -2.23362 D101 -0.55022 0.00147 0.00105 0.02428 0.02470 -0.52552 D102 0.50888 -0.00050 -0.00038 -0.00645 -0.00660 0.50228 D103 2.20352 0.00144 -0.00351 0.01081 0.00686 2.21038 D104 0.78954 -0.00097 -0.00758 -0.02882 -0.03769 0.75185 D105 2.90889 -0.00170 -0.00997 -0.03867 -0.05070 2.85819 D106 -1.83399 0.00049 0.00545 0.01298 0.01817 -1.81582 D107 0.28536 -0.00025 0.00306 0.00313 0.00516 0.29052 D108 1.85065 -0.00008 -0.00436 -0.00514 -0.00912 1.84153 D109 -0.28355 0.00026 -0.00308 -0.00233 -0.00444 -0.28799 D110 -0.78275 0.00102 0.00773 0.02930 0.03825 -0.74450 D111 -2.91695 0.00136 0.00902 0.03212 0.04293 -2.87403 D112 -0.51114 0.00049 0.00045 0.00532 0.00567 -0.50547 D113 -2.20416 -0.00138 0.00367 -0.01095 -0.00680 -2.21096 D114 2.25020 0.00059 -0.00363 -0.00423 -0.00790 2.24230 D115 0.55718 -0.00127 -0.00040 -0.02050 -0.02036 0.53681 D116 1.01948 -0.00302 -0.02060 -0.06171 -0.08303 0.93645 D117 -1.66108 -0.00304 -0.01128 -0.04354 -0.05496 -1.71605 D118 0.36579 -0.00326 -0.03454 -0.10156 -0.13615 0.22964 D119 -1.27761 -0.00186 -0.03018 -0.08431 -0.11433 -1.39194 D120 -0.36408 0.00320 0.03444 0.10067 0.13517 -0.22891 D121 1.28556 0.00206 0.03093 0.08724 0.11817 1.40373 D122 -0.41524 0.00321 0.03176 0.10190 0.13380 -0.28143 D123 1.24505 0.00201 0.02868 0.08772 0.11615 1.36120 D124 0.41663 -0.00323 -0.03223 -0.10407 -0.13659 0.28004 D125 -1.23540 -0.00248 -0.02904 -0.09386 -0.12289 -1.35829 D126 -0.40616 0.00341 0.03337 0.10852 0.14214 -0.26402 D127 1.24591 0.00255 0.03004 0.09681 0.12645 1.37237 D128 0.39645 -0.00344 -0.03347 -0.10855 -0.14209 0.25436 D129 -1.26280 -0.00221 -0.03036 -0.09404 -0.12400 -1.38681 D130 -1.15979 -0.00175 0.01673 -0.05610 -0.03854 -1.19833 D131 1.94494 -0.00064 0.02835 -0.02976 -0.00224 1.94270 D132 2.01818 0.00120 0.05041 0.07430 0.12487 2.14305 D133 -1.07833 -0.00006 0.03782 0.04284 0.08050 -0.99783 D134 -1.55878 -0.00089 -0.00454 -0.00647 -0.01123 -1.57001 D135 1.54814 -0.00025 -0.00960 -0.01442 -0.02421 1.52393 D136 1.52437 0.00070 0.01146 0.03464 0.04629 1.57065 D137 -1.65190 0.00134 0.00640 0.02669 0.03330 -1.61859 D138 -1.55974 0.00555 -0.03485 0.08938 0.05481 -1.50492 D139 1.71520 -0.00849 0.05984 -0.16384 -0.10428 1.61092 D140 3.02163 -0.00538 0.04935 -0.05235 -0.00250 3.01914 D141 -0.25909 0.00955 -0.05080 0.21419 0.16289 -0.09620 D142 2.88449 0.00352 -0.00376 0.10178 0.09799 2.98248 D143 -0.22257 0.00296 0.00126 0.11015 0.11143 -0.11114 Item Value Threshold Converged? Maximum Force 0.016433 0.000450 NO RMS Force 0.002597 0.000300 NO Maximum Displacement 0.893375 0.001800 NO RMS Displacement 0.137322 0.001200 NO Predicted change in Energy=-1.733994D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.614356 -0.031345 2.465372 2 48 0 -1.735919 0.449103 -2.963859 3 48 0 2.449671 1.814319 -1.853119 4 48 0 1.482906 -2.624435 -1.991714 5 48 0 -3.875410 -1.512254 -0.065518 6 48 0 -2.924866 2.869415 0.114822 7 48 0 0.535877 3.967593 1.022853 8 48 0 3.682924 0.967321 1.964038 9 48 0 2.936269 -2.663700 1.843488 10 48 0 -1.240322 -4.025550 0.739416 11 48 0 -0.752343 4.326467 -2.158004 12 48 0 -2.437572 -3.526341 -2.484843 13 48 0 4.938769 -1.104410 -0.497567 14 16 0 -1.297698 -0.791079 5.256238 15 6 0 -3.085145 -0.643996 5.841014 16 6 0 -2.967638 0.622215 5.765207 17 6 0 -3.043602 2.044989 5.511867 18 6 0 -4.044389 -1.709159 6.187658 19 8 0 -4.766206 -2.100103 5.081105 20 8 0 -2.339394 2.398529 4.386910 21 1 0 -5.313471 -2.909810 5.251712 22 1 0 -2.485581 3.354236 4.153376 23 8 0 -4.143423 -2.212749 7.301591 24 8 0 -3.694607 2.829489 6.218888 25 34 0 -1.770014 5.188817 0.631253 26 34 0 1.791584 4.414911 -1.464516 27 34 0 1.286332 1.979535 2.626607 28 34 0 -2.897198 2.888601 -2.709902 29 34 0 0.924740 -0.143250 -2.981040 30 34 0 4.817307 1.527615 -0.565881 31 34 0 5.002528 -1.221398 2.581060 32 34 0 3.744226 -3.443611 -0.747642 33 34 0 0.313725 -2.640546 2.443913 34 34 0 -0.204076 -4.737133 -1.790945 35 34 0 -3.827129 -4.120200 0.267635 36 34 0 -3.096514 0.562697 1.439125 37 34 0 -3.804227 -1.309601 -2.881614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.564646 0.000000 3 Cd 5.607505 4.540564 0.000000 4 Cd 5.566708 4.555495 4.544929 0.000000 5 Cd 4.385541 4.101795 7.366699 5.801614 0.000000 6 Cd 4.390666 4.092650 5.819937 7.351757 4.487213 7 Cd 4.404022 5.782275 4.070678 7.310220 7.118478 8 Cd 4.440190 7.342791 4.099880 5.778301 8.209495 9 Cd 4.463515 7.391175 5.827035 4.101534 7.167224 10 Cd 4.395956 5.829441 7.378439 4.103433 3.729379 11 Cd 6.354933 4.080536 4.081266 7.303357 6.944256 12 Cd 6.328013 4.065210 7.266834 4.052994 3.460789 13 Cd 6.384957 7.283369 4.068428 4.060288 8.834181 14 S 2.972050 8.324667 8.448304 7.976576 5.956995 15 C 4.227895 8.974468 9.791690 9.281210 6.022086 16 C 4.105360 8.817238 9.423760 9.514089 6.275139 17 C 4.415148 8.723234 9.190881 9.929578 6.667316 18 C 5.332503 9.681808 10.919790 9.914174 6.258558 19 O 5.325379 8.966746 10.745932 9.452571 5.256122 20 O 3.545751 7.628778 7.887612 8.973684 6.121903 21 H 6.175024 9.569576 11.535268 9.936770 5.682792 22 H 4.220545 7.723783 7.925027 9.447515 6.588886 23 O 6.371957 10.874787 11.978935 10.871549 7.405189 24 O 5.635707 9.686358 10.195098 11.133998 7.640496 25 Se 5.652401 5.949024 5.946855 8.860494 7.058508 26 Se 6.403262 5.515337 2.710566 7.065805 8.318852 27 Se 2.771688 6.536783 4.631264 6.524114 6.788498 28 Se 6.365604 2.713708 5.520613 7.077759 5.226584 29 Se 5.660808 2.725855 2.725747 2.728845 5.780647 30 Se 6.412630 7.061038 2.710144 5.512780 9.222499 31 Se 5.742735 8.885009 5.949337 5.938562 9.268590 32 Se 6.400333 7.077912 5.526643 2.707828 7.890138 33 Se 2.769426 6.556750 6.547715 4.587160 5.011899 34 Se 6.358381 5.533473 7.068788 2.711035 5.182242 35 Se 5.645413 5.974466 8.894624 5.961413 2.629582 36 Se 2.750850 4.609815 6.570053 6.549775 2.678816 37 Se 6.356058 2.716192 7.065969 5.520370 2.824275 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.742627 0.000000 8 Cd 7.120425 4.448749 0.000000 9 Cd 8.243576 7.099956 3.708954 0.000000 10 Cd 7.125191 8.193019 7.118062 4.529627 0.000000 11 Cd 3.465342 3.450529 6.924355 8.858907 8.853776 12 Cd 6.921085 8.792292 8.800342 6.953903 3.475409 13 Cd 8.831934 6.886389 3.453797 3.452815 6.945815 14 S 6.517749 6.627859 6.223917 5.751525 5.555788 15 C 6.720046 7.589021 7.964549 7.504455 6.392541 16 C 6.081002 6.779093 7.667982 7.812377 7.060022 17 C 5.460940 6.054777 7.680795 8.449119 7.929663 18 C 7.687393 8.937537 9.204014 8.277230 6.550710 19 O 7.262961 9.022108 9.513831 8.374242 5.915190 20 O 4.337655 4.695320 6.647329 7.741304 7.468666 21 H 8.092745 9.969795 10.333250 8.929433 6.180310 22 H 4.091203 4.393813 6.967139 8.423040 8.225998 23 O 8.886108 9.975722 9.992698 8.950770 7.401107 24 O 6.152537 6.796400 8.717762 9.658559 9.112611 25 Se 2.641971 2.638536 7.023666 9.234752 9.230213 26 Se 5.208433 2.822038 5.217090 7.896830 9.235321 27 Se 4.983486 2.662252 2.684628 4.989509 6.782810 28 Se 2.824925 5.184948 8.296688 9.251526 7.902437 29 Se 5.786189 5.751644 5.770160 5.803016 5.796684 30 Se 7.887017 5.177665 2.828648 5.187532 8.320836 31 Se 9.255304 7.021725 2.629175 2.625581 7.087178 32 Se 9.223607 8.267654 5.178154 2.824006 5.234091 33 Se 6.802411 6.762859 4.959686 2.690499 2.690466 34 Se 8.300255 9.178086 7.858083 5.231634 2.825399 35 Se 7.049265 9.220552 9.228301 7.095651 2.631180 36 Se 2.665368 4.996085 6.811757 6.853292 4.998705 37 Se 5.216904 7.869571 9.204463 8.342329 5.202099 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.038247 0.000000 13 Cd 8.039915 8.014077 0.000000 14 S 9.025390 8.288867 8.491052 0.000000 15 C 9.702152 8.834431 10.235858 1.886416 0.000000 16 C 9.022543 9.249585 10.233027 2.246141 1.273909 17 C 8.323577 9.764956 10.476176 3.340181 2.709374 18 C 10.812789 9.005349 11.214057 3.042158 1.474748 19 O 10.479341 8.043648 11.238306 3.711437 2.350250 20 O 7.005111 9.073849 9.439299 3.466188 3.453624 21 H 11.316867 8.276787 11.892103 4.540427 3.232124 22 H 6.616862 9.560890 9.830146 4.450956 4.381035 23 O 11.989357 10.020467 12.022541 3.781900 2.390444 24 O 9.003897 10.850422 11.624177 4.447514 3.546735 25 Se 3.091805 9.279530 9.267508 7.574479 7.930504 26 Se 2.638241 9.054850 6.426715 9.045139 10.136360 27 Se 5.705855 8.385050 5.710646 4.611775 6.027034 28 Se 2.640540 6.435324 9.068679 8.919520 9.253795 29 Se 4.844416 4.795484 4.817042 8.556382 9.703534 30 Se 6.433462 9.047550 2.635711 8.755952 10.402545 31 Se 9.292797 9.291460 3.081509 6.858177 8.739059 32 Se 9.087484 6.421787 2.638433 8.276684 9.893863 33 Se 8.417446 5.713747 5.692368 3.731806 5.203731 34 Se 9.087584 2.633632 6.427936 8.150469 9.126945 35 Se 9.310435 3.140012 9.301693 6.509011 6.610377 36 Se 5.709679 5.705433 8.431832 4.431569 4.564304 37 Se 6.450028 2.634218 9.064533 8.530896 8.777491 16 17 18 19 20 16 C 0.000000 17 C 1.447148 0.000000 18 C 2.602530 3.943589 0.000000 19 O 3.333745 4.509401 1.377794 0.000000 20 O 2.334456 1.373473 4.798208 5.158392 0.000000 21 H 4.271043 5.456191 1.981951 0.992085 6.145851 22 H 3.208476 1.967489 5.675047 5.984291 0.994628 23 O 3.432195 4.747741 1.226481 2.308918 5.745760 24 O 2.367777 1.240615 4.552213 5.171436 2.319152 25 Se 6.974643 5.943574 9.144861 9.050232 4.713264 26 Se 9.450060 8.812802 11.406953 11.326746 7.441100 27 Se 5.457965 5.203589 7.396224 7.700728 4.052174 28 Se 8.773194 8.266232 10.080775 9.438228 7.135549 29 Se 9.603821 9.626298 10.545584 10.060533 8.449965 30 Se 10.075108 9.949904 11.602442 11.700107 8.746829 31 Se 8.778453 9.165104 9.751521 10.121784 8.382648 32 Se 10.197904 10.741545 10.572097 10.402248 9.874445 33 Se 5.695958 6.529795 5.820332 5.749135 6.017188 34 Se 9.667229 10.362970 9.358138 8.659794 9.676939 35 Se 7.311123 8.131755 6.395858 5.303975 7.853382 36 Se 4.328410 4.334422 5.348679 4.810654 3.554286 37 Se 8.899399 9.070962 9.081246 8.059478 8.290200 21 22 23 24 25 21 H 0.000000 22 H 6.959999 0.000000 23 O 2.461079 6.606892 0.000000 24 O 6.041168 2.450192 5.176663 0.000000 25 Se 9.974593 4.035229 10.242541 6.363344 0.000000 26 Se 12.216426 7.140020 12.489788 9.573220 4.204303 27 Se 8.622892 4.295132 8.301383 6.199730 4.860265 28 Se 10.141363 6.891359 11.305168 8.964521 4.210090 29 Se 10.693332 8.646537 11.649103 10.715140 6.981497 30 Se 12.496712 8.884825 12.497285 10.962693 7.630880 31 Se 10.789020 8.915178 10.339952 10.260781 9.526801 32 Se 10.877457 10.442280 11.336674 11.967479 10.335715 33 Se 6.294566 6.833432 6.606528 7.761342 8.302206 34 Se 8.890672 10.296139 10.225711 11.558330 10.336523 35 Se 5.339970 8.530295 7.294858 9.150582 9.540531 36 Se 5.613290 3.941204 6.570207 5.323738 4.879882 37 Se 8.425525 8.542909 10.228802 9.998160 7.662095 26 27 28 29 30 26 Se 0.000000 27 Se 4.787862 0.000000 28 Se 5.085792 6.841538 0.000000 29 Se 4.881402 6.006886 4.885984 0.000000 30 Se 4.277736 4.781632 8.121742 4.876152 0.000000 31 Se 7.644922 4.904912 10.358187 6.980524 4.182657 32 Se 8.129150 6.843779 9.383809 4.881593 5.088971 33 Se 8.199961 4.724880 8.212386 6.003328 6.834814 34 Se 9.372786 8.176167 8.139362 4.877942 8.121708 35 Se 10.364285 8.301747 7.671622 6.996448 10.359481 36 Se 6.867619 4.756772 4.760670 6.017201 8.220686 37 Se 8.129656 8.189792 4.298499 4.871692 9.367137 31 32 33 34 35 31 Se 0.000000 32 Se 4.195451 0.000000 33 Se 4.900782 4.753870 0.000000 34 Se 7.653989 4.283780 4.753716 0.000000 35 Se 9.576943 7.669027 4.906346 4.212466 0.000000 36 Se 8.371469 8.223635 4.785404 6.847463 4.882183 37 Se 10.363760 8.129389 6.862228 5.089069 4.221108 36 37 36 Se 0.000000 37 Se 4.761842 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.599311 0.074039 2.352154 2 48 0 -1.473851 1.076967 -3.051050 3 48 0 2.896980 1.331296 -1.847771 4 48 0 0.888682 -2.728678 -2.221564 5 48 0 -4.075639 -0.446927 -0.270193 6 48 0 -2.097625 3.559622 0.142242 7 48 0 1.509065 3.740751 1.125213 8 48 0 3.820223 0.025005 1.927177 9 48 0 2.220377 -3.306519 1.614484 10 48 0 -2.141028 -3.560095 0.418088 11 48 0 0.403092 4.556253 -2.039898 12 48 0 -3.124046 -2.628532 -2.782588 13 48 0 4.582077 -2.166288 -0.631441 14 16 0 -1.496004 -0.633090 5.096054 15 6 0 -3.205106 -0.086082 5.677704 16 6 0 -2.783699 1.116071 5.668266 17 6 0 -2.508967 2.525493 5.488571 18 6 0 -4.399422 -0.902723 5.963342 19 8 0 -5.174345 -1.052498 4.834016 20 8 0 -1.720110 2.752471 4.387384 21 1 0 -5.904062 -1.712822 4.959387 22 1 0 -1.626752 3.725367 4.202875 23 8 0 -4.637217 -1.421189 7.049115 24 8 0 -2.963640 3.408794 6.231657 25 34 0 -0.425877 5.501956 0.784586 26 34 0 2.880100 3.991625 -1.328605 27 34 0 1.727844 1.554087 2.627951 28 34 0 -2.015439 3.709712 -2.677496 29 34 0 0.964618 -0.140844 -3.084086 30 34 0 5.101622 0.416828 -0.563955 31 34 0 4.560395 -2.445721 2.437295 32 34 0 2.862254 -4.131221 -1.009038 33 34 0 -0.329158 -2.678014 2.200690 34 34 0 -1.262245 -4.376878 -2.139936 35 34 0 -4.665118 -3.001938 -0.072360 36 34 0 -2.845461 1.301287 1.344261 37 34 0 -3.907046 -0.130030 -3.071564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0145878 0.0144123 0.0119638 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4053.1736291772 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14526 LenP2D= 37988. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.35863521 A.U. after 14 cycles Convg = 0.6630D-08 -V/T = 2.1787 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14526 LenP2D= 37988. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 -0.000884588 0.000717083 -0.000600717 2 48 -0.002313517 0.000219039 0.000419990 3 48 0.001344817 0.001073078 0.001170632 4 48 0.000526004 -0.001846404 0.001079403 5 48 -0.001344583 0.004953726 -0.002198781 6 48 -0.002303340 -0.002684663 -0.004540674 7 48 0.005275877 0.000217722 -0.001660141 8 48 -0.000925025 0.005481884 -0.002167755 9 48 -0.004312077 -0.004746882 -0.002600102 10 48 0.005668826 -0.000977394 0.000002589 11 48 -0.003426588 0.005080740 0.005513115 12 48 -0.005841100 -0.004438013 0.006034770 13 48 0.004079457 -0.001479749 0.008259843 14 16 -0.004347785 0.005549564 0.003878442 15 6 -0.007428871 -0.016073357 -0.000214126 16 6 0.020962360 0.015255432 -0.010245867 17 6 -0.004876608 0.003024158 0.004906504 18 6 -0.004336677 -0.007438531 -0.006997298 19 8 0.000617461 -0.003127673 -0.000098690 20 8 -0.000911128 0.008380667 -0.001519011 21 1 0.001891264 0.005707568 0.000445666 22 1 0.003052880 -0.005822710 0.001612952 23 8 -0.001088554 -0.003949694 0.009803310 24 8 -0.001579779 0.001068801 -0.000496119 25 34 -0.001144771 0.001921022 -0.001266689 26 34 0.000284101 -0.002133676 -0.001339828 27 34 -0.001492400 -0.003063566 0.003243882 28 34 0.001785818 -0.001936051 -0.001101530 29 34 -0.000332118 0.000093023 0.000605856 30 34 -0.002331580 0.000632236 -0.002700227 31 34 0.004313608 -0.000768453 -0.001348090 32 34 -0.001522864 0.000843159 -0.002811927 33 34 0.000319487 0.000747127 0.001303548 34 34 0.001649986 0.001885091 -0.001645255 35 34 -0.001081400 -0.002486903 -0.003468306 36 34 -0.000504771 -0.001629247 0.002228302 37 34 0.002558179 0.001751846 -0.001487671 ------------------------------------------------------------------- Cartesian Forces: Max 0.020962360 RMS 0.004482758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023649842 RMS 0.002776337 Search for a local minimum. Step number 9 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.39D-02 DEPred=-1.73D-02 R= 8.01D-01 SS= 1.41D+00 RLast= 7.66D-01 DXNew= 4.1008D+00 2.2972D+00 Trust test= 8.01D-01 RLast= 7.66D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00237 0.00238 0.00265 0.00361 Eigenvalues --- 0.00480 0.00617 0.00809 0.00828 0.00841 Eigenvalues --- 0.01075 0.01079 0.01226 0.01296 0.01498 Eigenvalues --- 0.01890 0.01964 0.01986 0.02102 0.02323 Eigenvalues --- 0.02349 0.02579 0.03436 0.03706 0.03833 Eigenvalues --- 0.03953 0.04348 0.04750 0.04771 0.04782 Eigenvalues --- 0.06492 0.06537 0.06852 0.07204 0.07248 Eigenvalues --- 0.07630 0.07748 0.07926 0.08064 0.08087 Eigenvalues --- 0.08124 0.08415 0.08784 0.08857 0.08955 Eigenvalues --- 0.09045 0.09099 0.09149 0.09183 0.09234 Eigenvalues --- 0.09286 0.09414 0.09485 0.09596 0.09639 Eigenvalues --- 0.09833 0.09966 0.10133 0.10162 0.10537 Eigenvalues --- 0.10875 0.10975 0.11022 0.11089 0.11098 Eigenvalues --- 0.11246 0.11496 0.11598 0.11750 0.12279 Eigenvalues --- 0.12427 0.13286 0.13481 0.13573 0.13965 Eigenvalues --- 0.14761 0.14824 0.15773 0.15810 0.16007 Eigenvalues --- 0.16206 0.17531 0.18249 0.18319 0.18378 Eigenvalues --- 0.19047 0.19453 0.19605 0.21182 0.24634 Eigenvalues --- 0.25001 0.25021 0.25035 0.25143 0.25791 Eigenvalues --- 0.27852 0.28440 0.29732 0.40350 0.41024 Eigenvalues --- 0.54430 0.55467 0.66667 0.79935 0.83570 RFO step: Lambda=-1.93770629D-02 EMin= 2.14584448D-03 Quartic linear search produced a step of 0.15909. Iteration 1 RMS(Cart)= 0.28020075 RMS(Int)= 0.02005098 Iteration 2 RMS(Cart)= 0.11578780 RMS(Int)= 0.00260254 Iteration 3 RMS(Cart)= 0.00715813 RMS(Int)= 0.00077114 Iteration 4 RMS(Cart)= 0.00002931 RMS(Int)= 0.00077108 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00077108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.61636 -0.00009 0.00645 0.00533 0.01177 5.62813 R2 5.23773 -0.00216 -0.00175 -0.02021 -0.02161 5.21612 R3 5.23346 0.00064 0.00155 0.01531 0.01707 5.25053 R4 5.19835 0.00036 -0.00491 -0.00795 -0.01255 5.18581 R5 5.12816 -0.00023 -0.00599 -0.02701 -0.03315 5.09502 R6 5.15112 0.00048 -0.00344 -0.01168 -0.01562 5.13550 R7 5.13286 -0.00038 -0.00667 -0.03021 -0.03695 5.09591 R8 5.12223 0.00023 -0.00644 -0.02494 -0.03150 5.09073 R9 5.15091 0.00059 -0.00355 -0.01129 -0.01534 5.13558 R10 5.12143 -0.00018 -0.00724 -0.03140 -0.03871 5.08272 R11 5.15677 0.00040 -0.00355 -0.01193 -0.01593 5.14084 R12 5.11705 -0.00028 -0.00743 -0.03211 -0.03972 5.07734 R13 5.12311 -0.00007 -0.00714 -0.03015 -0.03747 5.08565 R14 4.96919 0.00289 -0.00001 0.01628 0.01676 4.98595 R15 5.06223 0.00006 -0.00656 -0.02464 -0.03104 5.03119 R16 5.33711 -0.00219 -0.01234 -0.06515 -0.07734 5.25977 R17 4.99260 0.00223 0.00249 0.01906 0.02146 5.01406 R18 5.33833 -0.00265 -0.01189 -0.06527 -0.07720 5.26113 R19 5.03682 0.00034 -0.00743 -0.02655 -0.03391 5.00291 R20 4.98611 0.00316 0.00311 0.03000 0.03302 5.01913 R21 5.33288 -0.00229 -0.01229 -0.06476 -0.07695 5.25592 R22 5.03093 0.00135 -0.00654 -0.01483 -0.02129 5.00964 R23 5.07321 -0.00018 -0.00619 -0.02476 -0.03087 5.04235 R24 5.34537 -0.00207 -0.01195 -0.06274 -0.07462 5.27075 R25 4.96842 0.00327 -0.00008 0.02040 0.02073 4.98915 R26 4.96163 0.00385 0.00096 0.02601 0.02722 4.98885 R27 5.33660 -0.00205 -0.01178 -0.06011 -0.07172 5.26488 R28 5.08431 -0.00056 -0.00770 -0.03306 -0.04073 5.04357 R29 5.08424 -0.00031 -0.00739 -0.03052 -0.03788 5.04637 R30 5.33923 -0.00224 -0.01182 -0.06363 -0.07527 5.26396 R31 4.97221 0.00296 0.00130 0.02067 0.02219 4.99440 R32 4.98555 0.00219 -0.00084 0.00750 0.00698 4.99253 R33 4.98990 0.00186 -0.00066 0.00627 0.00593 4.99582 R34 4.97684 0.00212 -0.00161 0.00626 0.00428 4.98112 R35 4.97795 0.00228 -0.00066 0.01073 0.00966 4.98761 R36 4.98077 0.00279 -0.00042 0.01361 0.01279 4.99356 R37 4.98592 0.00243 -0.00096 0.00946 0.00809 4.99401 R38 3.56481 -0.00708 0.01519 0.03519 0.05038 3.61518 R39 2.40734 0.02365 -0.01005 0.01848 0.00843 2.41577 R40 2.78687 0.00900 -0.01233 -0.02238 -0.03471 2.75216 R41 2.73471 0.00597 -0.00341 0.00299 -0.00042 2.73430 R42 2.59549 0.00168 0.00137 0.01082 0.01219 2.60768 R43 2.34442 0.00122 -0.00316 -0.01001 -0.01317 2.33125 R44 2.60365 -0.00233 -0.00039 -0.00407 -0.00446 2.59920 R45 2.31771 0.01061 -0.00096 0.00921 0.00825 2.32597 R46 1.87477 -0.00563 0.00434 0.00505 0.00939 1.88416 R47 1.87958 -0.00642 0.00528 0.00731 0.01259 1.89216 A1 1.86346 -0.00113 0.00332 -0.00247 0.00112 1.86458 A2 1.41364 0.00146 0.00037 0.01937 0.01973 1.43337 A3 1.77017 0.00004 -0.00670 -0.02802 -0.03478 1.73539 A4 2.04224 -0.00053 -0.00312 -0.01262 -0.01598 2.02626 A5 2.07579 0.00124 0.00387 0.02132 0.02561 2.10139 A6 2.09780 -0.00095 0.00022 -0.00534 -0.00531 2.09250 A7 2.23145 -0.00039 -0.00025 -0.00338 -0.00397 2.22749 A8 1.82696 0.00065 0.00096 0.00660 0.00837 1.83533 A9 2.21773 -0.00028 -0.00066 -0.00358 -0.00474 2.21300 A10 2.23006 -0.00050 -0.00028 -0.00299 -0.00359 2.22647 A11 1.81884 0.00073 0.00058 0.00525 0.00662 1.82546 A12 2.22600 -0.00025 -0.00030 -0.00267 -0.00348 2.22252 A13 2.22995 -0.00008 0.00018 -0.00036 -0.00059 2.22935 A14 2.22451 -0.00040 -0.00021 -0.00235 -0.00300 2.22151 A15 1.82335 0.00045 0.00005 0.00207 0.00294 1.82629 A16 2.33464 0.00016 0.00483 0.01966 0.02314 2.35778 A17 1.76912 -0.00234 -0.00876 -0.04658 -0.05434 1.71478 A18 2.09111 0.00191 0.00199 0.01683 0.01871 2.10982 A19 1.75709 -0.00100 -0.00701 -0.02942 -0.03640 1.72068 A20 2.33340 -0.00136 0.00209 -0.00069 0.00093 2.33433 A21 2.09824 0.00215 0.00292 0.02319 0.02626 2.12450 A22 1.75655 -0.00168 -0.00658 -0.03145 -0.03793 1.71863 A23 2.32045 -0.00051 0.00063 -0.00147 -0.00138 2.31907 A24 2.12222 0.00189 0.00425 0.02401 0.02832 2.15054 A25 2.09909 0.00161 0.00242 0.01689 0.01927 2.11836 A26 2.35183 -0.00017 0.00544 0.01910 0.02314 2.37497 A27 1.74519 -0.00179 -0.00968 -0.04589 -0.05460 1.69059 A28 1.75616 -0.00222 -0.01109 -0.05433 -0.06445 1.69171 A29 2.34574 -0.00021 0.00570 0.01934 0.02342 2.36917 A30 2.07832 0.00220 0.00329 0.02453 0.02798 2.10630 A31 2.07737 0.00208 0.00326 0.02368 0.02719 2.10455 A32 2.34617 0.00021 0.00544 0.02191 0.02585 2.37202 A33 1.76291 -0.00243 -0.01035 -0.05322 -0.06261 1.70030 A34 2.59912 -0.00407 -0.00139 -0.02640 -0.02994 2.56918 A35 2.61904 -0.00449 -0.00041 -0.02440 -0.02702 2.59202 A36 2.61005 -0.00487 -0.00114 -0.02871 -0.03206 2.57799 A37 2.08177 -0.01036 0.00185 -0.05515 -0.05330 2.02847 A38 1.54244 -0.01263 -0.00332 -0.05970 -0.06462 1.47782 A39 2.25605 0.00372 -0.00066 0.01049 0.00828 2.26433 A40 2.48469 0.00892 0.00411 0.04927 0.05148 2.53617 A41 2.95581 0.00494 0.00530 0.02938 0.03469 2.99049 A42 1.94931 0.00145 -0.00430 -0.01181 -0.01754 1.93177 A43 2.15253 0.00008 0.00568 0.02289 0.02713 2.17966 A44 2.18103 -0.00146 -0.00007 -0.00874 -0.01023 2.17080 A45 1.93577 -0.00344 0.01013 0.02811 0.03776 1.97353 A46 2.16828 0.00163 -0.00632 -0.01644 -0.02324 2.14505 A47 2.17806 0.00187 -0.00390 -0.00910 -0.01348 2.16459 A48 1.96326 -0.00166 -0.00557 -0.03146 -0.03703 1.92623 A49 1.94366 0.00219 -0.00830 -0.02265 -0.03095 1.91271 A50 1.57549 0.00089 0.00410 0.01985 0.02369 1.59917 A51 1.65321 -0.00048 -0.00243 -0.01005 -0.01273 1.64048 A52 1.73580 0.00247 0.00238 0.02047 0.02207 1.75787 A53 1.36670 0.00084 -0.00361 -0.01187 -0.01657 1.35012 A54 1.88960 -0.00039 -0.00091 -0.00562 -0.00683 1.88277 A55 1.90104 0.00102 0.00235 0.01309 0.01476 1.91580 A56 1.96549 -0.00216 -0.00442 -0.02726 -0.03116 1.93433 A57 1.66259 -0.00060 -0.00181 -0.00964 -0.01170 1.65089 A58 1.73298 0.00247 0.00225 0.02123 0.02272 1.75570 A59 1.37215 0.00025 -0.00303 -0.01383 -0.01796 1.35419 A60 1.96860 0.00034 0.00124 0.00704 0.00843 1.97704 A61 1.97681 0.00028 0.00146 0.00839 0.01001 1.98683 A62 1.96985 0.00003 0.00113 0.00627 0.00749 1.97734 A63 1.66635 -0.00016 -0.00128 -0.00476 -0.00638 1.65998 A64 1.72967 0.00280 0.00252 0.02281 0.02462 1.75430 A65 1.36688 0.00039 -0.00523 -0.02107 -0.02810 1.33879 A66 1.56718 0.00002 0.00173 0.00766 0.00770 1.57488 A67 1.67003 -0.00071 -0.00186 -0.00909 -0.01140 1.65863 A68 1.72483 0.00270 0.00211 0.02109 0.02245 1.74728 A69 1.36711 0.00043 -0.00435 -0.01716 -0.02314 1.34396 A70 1.91398 0.00075 0.00193 0.00951 0.01092 1.92491 A71 1.87166 0.00094 -0.00033 0.00346 0.00275 1.87441 A72 2.00117 -0.00272 -0.00448 -0.03222 -0.03633 1.96484 A73 1.66923 -0.00069 -0.00191 -0.00911 -0.01151 1.65772 A74 1.72130 0.00269 0.00195 0.02064 0.02189 1.74319 A75 1.37876 0.00035 -0.00399 -0.01785 -0.02313 1.35562 A76 1.57589 0.00006 0.00233 0.01045 0.01132 1.58721 A77 1.88035 0.00096 0.00092 0.00808 0.00836 1.88871 A78 1.89035 0.00017 -0.00121 -0.00561 -0.00718 1.88317 A79 1.99325 -0.00258 -0.00276 -0.02450 -0.02680 1.96646 A80 1.66679 -0.00053 -0.00114 -0.00514 -0.00657 1.66022 A81 1.72579 0.00264 0.00215 0.02121 0.02260 1.74839 A82 1.37200 0.00037 -0.00463 -0.02005 -0.02619 1.34581 D1 2.11736 -0.00345 0.02402 -0.12007 -0.09581 2.02155 D2 -2.14774 -0.00359 0.02074 -0.12818 -0.10732 -2.25507 D3 -0.06773 -0.00436 0.02143 -0.12894 -0.10787 -0.17560 D4 -2.29343 -0.00025 0.00140 0.01344 0.01478 -2.27865 D5 1.84708 0.00201 0.00593 0.04221 0.04809 1.89517 D6 2.44883 -0.00122 0.00012 -0.00415 -0.00390 2.44493 D7 0.30616 0.00104 0.00465 0.02462 0.02940 0.33556 D8 -0.30793 -0.00032 -0.00252 -0.01199 -0.01447 -0.32239 D9 -2.45059 0.00194 0.00201 0.01679 0.01884 -2.43176 D10 -2.11827 -0.00047 -0.00856 -0.03148 -0.04009 -2.15836 D11 1.98181 0.00180 -0.00403 0.00005 -0.00389 1.97792 D12 -0.29780 -0.00102 -0.00452 -0.02442 -0.02904 -0.32684 D13 -2.48090 0.00126 0.00001 0.00711 0.00716 -2.47375 D14 2.45386 -0.00142 -0.00099 -0.01035 -0.01136 2.44250 D15 0.27076 0.00086 0.00354 0.02118 0.02484 0.29560 D16 -1.78916 -0.00243 -0.00044 -0.02720 -0.02778 -1.81695 D17 2.32975 0.00002 0.00311 0.00106 0.00395 2.33371 D18 2.45869 -0.00167 -0.00180 -0.01468 -0.01639 2.44230 D19 0.29441 0.00078 0.00174 0.01358 0.01535 0.30976 D20 -0.28557 -0.00086 -0.00377 -0.02140 -0.02533 -0.31090 D21 -2.44985 0.00159 -0.00023 0.00687 0.00641 -2.44343 D22 -1.51753 -0.00048 -0.00071 -0.00264 -0.00343 -1.52096 D23 -0.13357 -0.00016 -0.00388 -0.01678 -0.02238 -0.15595 D24 1.50290 -0.00068 -0.00031 -0.00589 -0.00642 1.49648 D25 2.88686 -0.00036 -0.00348 -0.02003 -0.02537 2.86149 D26 0.35459 -0.00023 -0.00215 -0.01269 -0.01549 0.33910 D27 2.61910 0.00038 0.00181 0.01016 0.01250 2.63161 D28 -2.63994 -0.00004 -0.00275 -0.00939 -0.01273 -2.65267 D29 -0.37543 0.00057 0.00120 0.01346 0.01526 -0.36017 D30 -1.50441 0.00048 -0.00048 0.00109 0.00054 -1.50387 D31 -2.88835 -0.00001 0.00420 0.02070 0.02677 -2.86158 D32 1.51729 0.00027 -0.00005 -0.00212 -0.00235 1.51494 D33 0.13335 -0.00022 0.00464 0.01749 0.02388 0.15723 D34 1.50923 0.00067 0.00036 0.00284 0.00322 1.51245 D35 0.13206 -0.00024 0.00422 0.01538 0.02127 0.15334 D36 -1.50150 0.00091 0.00042 0.00622 0.00683 -1.49467 D37 -2.87867 0.00000 0.00429 0.01876 0.02488 -2.85379 D38 -0.35345 0.00050 0.00194 0.01354 0.01615 -0.33730 D39 -2.62152 -0.00023 -0.00218 -0.01030 -0.01297 -2.63449 D40 2.62793 0.00027 0.00192 0.00994 0.01244 2.64037 D41 0.35986 -0.00047 -0.00220 -0.01390 -0.01668 0.34318 D42 1.50964 -0.00062 0.00110 0.00066 0.00180 1.51145 D43 2.88860 -0.00006 -0.00418 -0.01990 -0.02632 2.86228 D44 -1.50150 -0.00036 0.00117 0.00406 0.00541 -1.49609 D45 -0.12255 0.00021 -0.00412 -0.01650 -0.02271 -0.14526 D46 -2.63801 -0.00035 -0.00191 -0.00869 -0.01111 -2.64912 D47 -0.37413 0.00041 0.00211 0.01457 0.01737 -0.35676 D48 0.37473 -0.00063 -0.00172 -0.01618 -0.01853 0.35620 D49 2.63861 0.00014 0.00230 0.00708 0.00994 2.64856 D50 1.52290 0.00040 -0.00035 -0.00209 -0.00269 1.52022 D51 0.14354 -0.00013 0.00414 0.01507 0.02116 0.16470 D52 -1.51314 0.00067 -0.00049 0.00428 0.00372 -1.50942 D53 -2.89251 0.00014 0.00400 0.02145 0.02757 -2.86494 D54 -1.52129 -0.00018 0.00040 0.00484 0.00540 -1.51589 D55 -0.13047 0.00028 -0.00373 -0.01300 -0.01841 -0.14888 D56 1.51520 -0.00042 0.00057 -0.00135 -0.00078 1.51442 D57 2.90602 0.00004 -0.00356 -0.01919 -0.02459 2.88143 D58 -0.95360 0.00187 0.01356 0.06605 0.07963 -0.87398 D59 1.72484 0.00156 0.00807 0.04015 0.04810 1.77294 D60 0.78059 -0.00056 -0.00576 -0.02774 -0.03413 0.74645 D61 2.88121 -0.00130 -0.00842 -0.04466 -0.05408 2.82712 D62 -1.83184 0.00073 0.00229 0.01370 0.01602 -1.81582 D63 0.26878 -0.00001 -0.00036 -0.00322 -0.00393 0.26486 D64 -2.25014 0.00006 0.00277 0.01352 0.01632 -2.23382 D65 -0.54009 0.00289 0.00480 0.03480 0.03921 -0.50088 D66 0.51044 -0.00056 -0.00039 -0.00358 -0.00389 0.50655 D67 2.22049 0.00226 0.00165 0.01770 0.01900 2.23950 D68 -1.71593 -0.00058 -0.00375 -0.01735 -0.02145 -1.73738 D69 0.94883 -0.00041 -0.00863 -0.02947 -0.03804 0.91080 D70 2.23531 -0.00008 -0.00277 -0.00868 -0.01125 2.22407 D71 0.51710 -0.00273 -0.00517 -0.03133 -0.03587 0.48123 D72 -0.51211 0.00084 0.00105 0.00697 0.00856 -0.50355 D73 -2.23032 -0.00181 -0.00135 -0.01568 -0.01606 -2.24638 D74 -0.76587 0.00019 0.00596 0.01755 0.02365 -0.74222 D75 -2.86090 0.00051 0.00748 0.02700 0.03479 -2.82611 D76 1.82658 -0.00048 -0.00154 -0.00846 -0.01028 1.81630 D77 -0.26845 -0.00016 -0.00002 0.00099 0.00086 -0.26759 D78 1.73484 0.00002 0.00487 0.01590 0.02125 1.75609 D79 -0.96327 0.00034 0.00871 0.03384 0.04241 -0.92086 D80 -2.25590 0.00017 0.00213 0.01101 0.01296 -2.24294 D81 -0.53331 0.00284 0.00478 0.03330 0.03749 -0.49582 D82 0.50807 -0.00074 -0.00181 -0.01037 -0.01280 0.49526 D83 2.23066 0.00193 0.00084 0.01192 0.01172 2.24239 D84 0.79706 -0.00080 -0.00507 -0.02437 -0.02954 0.76752 D85 2.90004 -0.00115 -0.00558 -0.02891 -0.03478 2.86526 D86 -1.82659 0.00041 0.00159 0.00893 0.01086 -1.81573 D87 0.27638 0.00007 0.00107 0.00439 0.00562 0.28201 D88 1.82219 -0.00115 -0.00255 -0.01604 -0.01874 1.80345 D89 -0.27420 0.00003 -0.00019 -0.00049 -0.00029 -0.27449 D90 -0.78670 0.00027 0.00554 0.02530 0.03144 -0.75526 D91 -2.88309 0.00144 0.00790 0.04084 0.04989 -2.83320 D92 -0.50923 0.00061 0.00046 0.00429 0.00469 -0.50454 D93 -2.22299 -0.00232 -0.00195 -0.01857 -0.02025 -2.24324 D94 2.25741 -0.00028 -0.00235 -0.01267 -0.01512 2.24229 D95 0.54365 -0.00321 -0.00476 -0.03553 -0.04006 0.50358 D96 0.93180 -0.00153 -0.01498 -0.06819 -0.08322 0.84859 D97 -1.74819 -0.00096 -0.00966 -0.04224 -0.05172 -1.79991 D98 1.73312 0.00150 0.00938 0.04366 0.05316 1.78628 D99 -0.90467 0.00154 0.01486 0.06728 0.08240 -0.82227 D100 -2.23362 -0.00037 0.00179 0.00637 0.00836 -2.22526 D101 -0.52552 0.00256 0.00393 0.02850 0.03231 -0.49321 D102 0.50228 -0.00101 -0.00105 -0.00975 -0.01098 0.49130 D103 2.21038 0.00192 0.00109 0.01237 0.01297 2.22335 D104 0.75185 -0.00044 -0.00600 -0.02683 -0.03358 0.71827 D105 2.85819 -0.00053 -0.00807 -0.03741 -0.04678 2.81141 D106 -1.81582 0.00066 0.00289 0.01627 0.01930 -1.79652 D107 0.29052 0.00057 0.00082 0.00569 0.00611 0.29662 D108 1.84153 -0.00046 -0.00145 -0.00926 -0.01060 1.83094 D109 -0.28799 -0.00034 -0.00071 -0.00293 -0.00318 -0.29117 D110 -0.74450 0.00052 0.00608 0.02655 0.03344 -0.71106 D111 -2.87403 0.00064 0.00683 0.03288 0.04086 -2.83316 D112 -0.50547 0.00067 0.00090 0.00540 0.00643 -0.49905 D113 -2.21096 -0.00224 -0.00108 -0.01604 -0.01674 -2.22770 D114 2.24230 0.00029 -0.00126 -0.00535 -0.00688 2.23542 D115 0.53681 -0.00261 -0.00324 -0.02678 -0.03005 0.50676 D116 0.93645 -0.00180 -0.01321 -0.06321 -0.07683 0.85962 D117 -1.71605 -0.00182 -0.00874 -0.04502 -0.05392 -1.76997 D118 0.22964 -0.00241 -0.02166 -0.10259 -0.12400 0.10563 D119 -1.39194 -0.00155 -0.01819 -0.08629 -0.10339 -1.49533 D120 -0.22891 0.00258 0.02150 0.10316 0.12445 -0.10446 D121 1.40373 0.00153 0.01880 0.08706 0.10479 1.50852 D122 -0.28143 0.00285 0.02129 0.10952 0.13067 -0.15076 D123 1.36120 0.00170 0.01848 0.09390 0.11100 1.47221 D124 0.28004 -0.00288 -0.02173 -0.11169 -0.13337 0.14666 D125 -1.35829 -0.00188 -0.01955 -0.09947 -0.11787 -1.47616 D126 -0.26402 0.00264 0.02261 0.10936 0.13185 -0.13216 D127 1.37237 0.00198 0.02012 0.09686 0.11552 1.48789 D128 0.25436 -0.00266 -0.02261 -0.10856 -0.13090 0.12345 D129 -1.38681 -0.00146 -0.01973 -0.09263 -0.11085 -1.49765 D130 -1.19833 -0.00849 -0.00613 -0.30184 -0.30521 -1.50354 D131 1.94270 -0.00722 -0.00036 -0.21661 -0.21972 1.72297 D132 2.14305 -0.00139 0.01986 -0.03346 -0.01335 2.12970 D133 -0.99783 -0.00299 0.01281 -0.14148 -0.12892 -1.12675 D134 -1.57001 -0.00155 -0.00179 -0.08893 -0.09129 -1.66130 D135 1.52393 -0.00011 -0.00385 -0.03183 -0.03637 1.48756 D136 1.57065 0.00051 0.00736 0.05052 0.05857 1.62923 D137 -1.61859 0.00195 0.00530 0.10762 0.11350 -1.50510 D138 -1.50492 -0.00556 0.00872 -0.21923 -0.21078 -1.71571 D139 1.61092 -0.00264 -0.01659 -0.12327 -0.13959 1.47133 D140 3.01914 0.00308 -0.00040 0.12368 0.12295 -3.14109 D141 -0.09620 0.00007 0.02591 0.02529 0.05153 -0.04467 D142 2.98248 0.00244 0.01559 0.11642 0.13212 3.11460 D143 -0.11114 0.00100 0.01773 0.05917 0.07678 -0.03436 Item Value Threshold Converged? Maximum Force 0.023650 0.000450 NO RMS Force 0.002776 0.000300 NO Maximum Displacement 2.498540 0.001800 NO RMS Displacement 0.369832 0.001200 NO Predicted change in Energy=-1.595358D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.686165 -0.089605 2.396520 2 48 0 -1.787935 0.247251 -3.004718 3 48 0 2.313090 1.837683 -1.882324 4 48 0 1.579425 -2.644108 -1.974008 5 48 0 -3.831171 -1.763778 -0.151572 6 48 0 -3.125580 2.596851 -0.019498 7 48 0 0.326669 3.900726 0.916626 8 48 0 3.559181 1.113144 1.895543 9 48 0 2.978887 -2.581861 1.811754 10 48 0 -1.036707 -4.132543 0.717464 11 48 0 -1.036348 4.199984 -2.173906 12 48 0 -2.315012 -3.768434 -2.413863 13 48 0 4.940786 -0.937514 -0.397650 14 16 0 -1.434467 -0.808748 5.188118 15 6 0 -3.263619 -0.526614 5.672322 16 6 0 -2.884256 0.663817 5.942854 17 6 0 -2.605396 2.074449 6.103961 18 6 0 -4.367375 -1.474779 5.733565 19 8 0 -5.126280 -1.493452 4.586596 20 8 0 -1.508933 2.443506 5.351796 21 1 0 -5.852923 -2.171959 4.662347 22 1 0 -1.330529 3.420972 5.475546 23 8 0 -4.592414 -2.176088 6.719724 24 8 0 -3.226875 2.835876 6.849530 25 34 0 -2.048201 4.981412 0.420132 26 34 0 1.522772 4.390993 -1.546033 27 34 0 1.127417 1.984472 2.564203 28 34 0 -3.058099 2.616888 -2.802681 29 34 0 0.891096 -0.207503 -2.968908 30 34 0 4.671231 1.683540 -0.597930 31 34 0 5.022668 -1.022553 2.412627 32 34 0 3.858383 -3.326079 -0.724921 33 34 0 0.383225 -2.653823 2.428703 34 34 0 0.013052 -4.822849 -1.768673 35 34 0 -3.592012 -4.380265 0.089697 36 34 0 -3.189353 0.335244 1.355248 37 34 0 -3.742476 -1.609072 -2.929204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.522748 0.000000 3 Cd 5.569423 4.539565 0.000000 4 Cd 5.546161 4.556472 4.542370 0.000000 5 Cd 4.380261 4.044687 7.329254 5.776747 0.000000 6 Cd 4.359464 4.027587 5.798757 7.309230 4.419320 7 Cd 4.374774 5.761629 4.004514 7.263609 7.107410 8 Cd 4.440782 7.304381 4.043510 5.745416 8.190522 9 Cd 4.470559 7.343356 5.798436 4.036628 7.134479 10 Cd 4.391749 5.796687 7.322816 4.037773 3.765010 11 Cd 6.277896 4.108434 4.109041 7.329654 6.889653 12 Cd 6.271101 4.092999 7.289061 4.077281 3.381619 13 Cd 6.339472 7.312740 4.100093 4.086088 8.814221 14 S 2.978279 8.268170 8.428460 7.984244 5.930308 15 C 4.191077 8.835584 9.683092 9.295441 5.980839 16 C 4.239780 9.024107 9.466984 9.671791 6.628114 17 C 4.702308 9.326036 9.382341 10.248469 7.440847 18 C 5.158089 9.272351 10.658461 9.805021 5.916575 19 O 5.146051 8.473644 10.406133 9.451562 4.919413 20 O 3.978348 8.644809 8.204107 9.438707 7.306236 21 H 6.013781 9.008917 11.206860 9.975166 5.237166 22 H 4.713784 9.066235 8.361879 10.037375 8.049801 23 O 6.188884 10.406846 11.738466 10.672002 6.925619 24 O 5.902792 10.289691 10.389075 11.444894 8.398656 25 Se 5.610389 5.848899 5.848521 8.777251 7.000244 26 Se 6.363873 5.500832 2.693898 7.048335 8.275895 27 Se 2.760252 6.521511 4.604234 6.497956 6.783244 28 Se 6.323200 2.696167 5.504897 7.061969 5.178441 29 Se 5.593699 2.717589 2.717631 2.720417 5.714821 30 Se 6.388463 7.041051 2.689658 5.493760 9.185536 31 Se 5.784585 8.794564 5.828325 5.807575 9.247431 32 Se 6.393049 7.060246 5.512889 2.686811 7.867576 33 Se 2.778461 6.530868 6.517895 4.562330 5.021068 34 Se 6.343606 5.520623 7.047395 2.691208 5.172136 35 Se 5.672314 5.851838 8.798976 5.832399 2.638449 36 Se 2.744211 4.580505 6.558664 6.534656 2.662392 37 Se 6.325594 2.696639 7.045988 5.505118 2.783351 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.807156 0.000000 8 Cd 7.110189 4.379271 0.000000 9 Cd 8.212006 7.061122 3.741233 0.000000 10 Cd 7.084578 8.150574 7.072997 4.441518 0.000000 11 Cd 3.402410 3.390982 6.870798 8.831818 8.819922 12 Cd 6.848858 8.768503 8.769659 6.876712 3.401742 13 Cd 8.814816 6.813660 3.372353 3.381477 6.868924 14 S 6.448041 6.597453 6.282614 5.832792 5.585031 15 C 6.493990 7.423486 7.968906 7.622133 6.520160 16 C 6.272520 6.786058 7.622369 7.872538 7.329612 17 C 6.167678 6.232234 7.525749 8.443251 8.366714 18 C 7.156672 8.610052 9.179218 8.400821 6.581666 19 O 6.476842 8.502969 9.459034 8.635862 6.217684 20 O 5.611405 5.016339 6.277047 7.610962 8.058812 21 H 7.218007 9.439030 10.345763 9.289498 6.527015 22 H 5.839255 4.874446 6.484732 8.247936 8.932036 23 O 8.387471 9.736580 10.026977 9.032022 7.245543 24 O 6.873932 6.997209 8.576733 9.656218 9.537187 25 Se 2.653328 2.656011 6.970155 9.187563 9.174732 26 Se 5.211183 2.781315 5.170657 7.875004 9.182866 27 Se 5.013831 2.650987 2.668294 4.984528 6.746240 28 Se 2.784073 5.190196 8.253662 9.206801 7.876056 29 Se 5.718138 5.682737 5.703128 5.731595 5.719414 30 Se 7.871403 5.107349 2.789160 5.183073 8.254553 31 Se 9.241713 6.966283 2.640147 2.639986 7.018663 32 Se 9.184468 8.209408 5.163628 2.786053 5.166504 33 Se 6.773106 6.726937 4.955905 2.668945 2.670423 34 Se 8.243942 9.132905 7.825441 5.161169 2.785569 35 Se 6.993542 9.198624 9.196640 7.026838 2.642923 36 Se 2.647425 5.026675 6.814672 6.838500 5.000177 37 Se 5.151382 7.855330 9.165305 8.282494 5.194928 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.073923 0.000000 13 Cd 8.079301 8.045236 0.000000 14 S 8.913208 8.205194 8.477101 0.000000 15 C 9.426810 8.763313 10.213993 1.913073 0.000000 16 C 9.044392 9.476477 10.197918 2.199992 1.278370 17 C 8.689240 10.333293 10.406139 3.243867 2.717554 18 C 10.287213 8.709399 11.158956 3.056641 1.456381 19 O 9.738949 7.879417 11.247115 3.802647 2.362854 20 O 7.742399 9.977145 9.278270 3.257222 3.464574 21 H 10.513581 8.070830 11.984639 4.653765 3.229816 22 H 7.694642 10.719121 9.634325 4.240749 4.399886 23 O 11.506370 9.546965 11.961312 3.766704 2.362945 24 O 9.385179 11.413101 11.552955 4.388201 3.562795 25 Se 2.891973 9.201224 9.195020 7.525710 7.707211 26 Se 2.641932 9.058585 6.433863 9.007295 9.959772 27 Se 5.660393 8.350293 5.643789 4.609800 5.936931 28 Se 2.643677 6.440162 9.077450 8.844435 9.041544 29 Se 4.875757 4.823632 4.852245 8.503341 9.593454 30 Se 6.433712 9.045951 2.642479 8.773221 10.351941 31 Se 9.220783 9.201979 2.812755 7.031618 8.918190 32 Se 9.093930 6.415529 2.642715 8.325578 9.974199 33 Se 8.376984 5.654493 5.630750 3.784531 5.324054 34 Se 9.092688 2.635895 6.423247 8.161205 9.195794 35 Se 9.234500 2.876262 9.214048 6.588218 6.791478 36 Se 5.659202 5.640110 8.413782 4.367978 4.402890 37 Se 6.452807 2.639332 9.069663 8.476929 8.682584 16 17 18 19 20 16 C 0.000000 17 C 1.446929 0.000000 18 C 2.610946 3.979797 0.000000 19 O 3.394099 4.624626 1.375435 0.000000 20 O 2.325545 1.379923 4.865120 5.400959 0.000000 21 H 4.300501 5.536847 1.959699 0.997056 6.375587 22 H 3.199117 1.957886 5.766922 6.272919 1.001291 23 O 3.403878 4.732280 1.230848 2.302442 5.720116 24 O 2.378506 1.233645 4.596507 5.241344 2.312680 25 Se 7.059821 6.408340 8.677185 8.292035 5.572530 26 Se 9.455008 8.996142 11.049600 10.791002 7.782287 27 Se 5.408598 5.145083 7.225234 7.436044 3.864159 28 Se 8.962650 8.934621 9.556329 8.704808 8.302136 29 Se 9.717613 9.987479 10.246489 9.744133 9.056606 30 Se 10.045252 9.900377 11.478641 11.530993 8.612271 31 Se 8.821893 9.022457 9.970257 10.389852 7.957015 32 Se 10.287939 10.843421 10.620849 10.596929 9.951014 33 Se 5.833731 6.692977 5.905967 6.029727 6.173127 34 Se 9.897755 10.789225 9.310279 8.825366 10.286761 35 Se 7.759067 8.877394 6.395019 5.559656 8.865255 36 Se 4.609466 5.090788 4.881964 4.187771 4.820889 37 Se 9.198694 9.821372 8.686316 7.643006 9.486151 21 22 23 24 25 21 H 0.000000 22 H 7.238386 0.000000 23 O 2.412821 6.596587 0.000000 24 O 6.062864 2.413772 5.196281 0.000000 25 Se 9.145656 5.339217 9.868520 6.879663 0.000000 26 Se 11.662641 7.640997 12.200196 9.770518 4.119011 27 Se 8.390666 4.071971 8.203358 6.168369 4.864487 28 Se 9.298964 8.494710 10.770466 9.656170 4.122789 29 Se 10.371930 9.455700 11.305477 11.073463 6.859293 30 Se 12.381163 8.713605 12.420141 10.916621 7.554018 31 Se 11.165162 8.336036 10.598656 10.130574 9.487614 32 Se 11.165309 10.530589 11.320830 12.064116 10.257353 33 Se 6.641604 7.008804 6.587721 7.919175 8.260932 34 Se 9.099171 11.056425 10.013419 11.976086 10.254910 35 Se 5.558548 9.745819 7.058077 9.894512 9.493869 36 Se 4.931285 5.473007 6.087115 6.036697 4.874787 37 Se 7.899523 10.087550 9.702871 10.753932 7.584398 26 27 28 29 30 26 Se 0.000000 27 Se 4.779298 0.000000 28 Se 5.070601 6.835344 0.000000 29 Se 4.854869 5.956167 4.858081 0.000000 30 Se 4.259343 4.759019 8.091638 4.846340 0.000000 31 Se 7.564836 4.923226 10.283178 6.833383 4.063237 32 Se 8.104474 6.817512 9.352735 4.854460 5.076724 33 Se 8.168630 4.699570 8.184771 5.947825 6.808834 34 Se 9.339364 8.145873 8.114853 4.849015 8.087173 35 Se 10.284532 8.300968 7.590196 6.845821 10.272475 36 Se 6.860806 4.776612 4.744628 5.970173 8.211065 37 Se 8.101652 8.173550 4.282886 4.841070 9.330948 31 32 33 34 35 31 Se 0.000000 32 Se 4.062757 0.000000 33 Se 4.917899 4.740675 0.000000 34 Se 7.551276 4.256326 4.739164 0.000000 35 Se 9.533254 7.568573 4.924841 4.079940 0.000000 36 Se 8.390408 8.209931 4.780182 6.827899 4.898957 37 Se 10.281386 8.098150 6.842520 5.077321 4.100722 36 37 36 Se 0.000000 37 Se 4.737387 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.541881 0.190122 2.341201 2 48 0 -1.680301 0.730540 -3.035851 3 48 0 2.689655 1.427056 -2.022931 4 48 0 1.028340 -2.800466 -2.057742 5 48 0 -4.030017 -0.794801 -0.118376 6 48 0 -2.420617 3.320330 -0.041461 7 48 0 1.250457 3.872454 0.802822 8 48 0 3.847846 0.471069 1.731355 9 48 0 2.501995 -3.019505 1.693888 10 48 0 -1.775420 -3.695023 0.706731 11 48 0 -0.094552 4.439900 -2.257850 12 48 0 -3.025004 -3.082151 -2.397263 13 48 0 4.710925 -1.833070 -0.574898 14 16 0 -1.355960 -0.344859 5.155666 15 6 0 -3.072517 0.317558 5.679579 16 6 0 -2.444900 1.402586 5.930655 17 6 0 -1.871908 2.723610 6.072711 18 6 0 -4.349069 -0.376989 5.774798 19 8 0 -5.122828 -0.239998 4.645926 20 8 0 -0.741143 2.850901 5.292100 21 1 0 -5.973773 -0.750189 4.744517 22 1 0 -0.358294 3.769440 5.402988 23 8 0 -4.692244 -1.011498 6.772102 24 8 0 -2.300994 3.601569 6.825674 25 34 0 -0.855655 5.426590 0.351877 26 34 0 2.462153 4.090747 -1.691142 27 34 0 1.670686 1.836952 2.448385 28 34 0 -2.418678 3.315086 -2.825528 29 34 0 0.843354 -0.277409 -3.058059 30 34 0 4.993479 0.785258 -0.792179 31 34 0 4.841968 -1.922688 2.233374 32 34 0 3.142965 -3.941758 -0.855759 33 34 0 -0.034887 -2.541524 2.371407 34 34 0 -0.955472 -4.600191 -1.796817 35 34 0 -4.340313 -3.402115 0.140545 36 34 0 -2.924608 1.128006 1.354450 37 34 0 -3.978903 -0.672830 -2.898583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0147056 0.0144992 0.0120369 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4054.2940433673 Hartrees. Warning! Se atom 27 may be hypervalent but has no d functions. Warning! Se atom 31 may be hypervalent but has no d functions. Warning! Se atom 36 may be hypervalent but has no d functions. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14517 LenP2D= 37843. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.36367888 A.U. after 15 cycles Convg = 0.8438D-08 -V/T = 2.1786 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14517 LenP2D= 37843. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 -0.000047626 -0.000481440 0.000735451 2 48 -0.000608882 0.000117524 -0.000513644 3 48 0.000606680 0.000203657 -0.000408429 4 48 0.000380139 -0.000408297 -0.000513047 5 48 -0.002469846 0.004367760 -0.002353212 6 48 -0.002338129 -0.000183635 -0.003480805 7 48 0.003052211 0.001854471 -0.001742815 8 48 -0.000432303 0.005807018 -0.001874628 9 48 -0.002316357 -0.005369124 -0.002226210 10 48 0.005222507 -0.002103731 -0.000026097 11 48 -0.002731981 0.005373318 0.001325211 12 48 -0.003904558 -0.004829814 -0.000308937 13 48 0.005858792 -0.001049205 -0.000601644 14 16 -0.007574774 0.003371488 0.004347080 15 6 0.003299802 -0.005110114 -0.005667432 16 6 0.022998349 0.005244084 -0.010328356 17 6 0.005446779 -0.001228609 0.003389172 18 6 -0.016003617 -0.006743523 -0.001647052 19 8 -0.002853929 -0.005605278 0.001297401 20 8 -0.001813546 0.015028061 0.002281255 21 1 0.006075991 0.006241434 -0.001664011 22 1 0.000093369 -0.011940027 -0.003463078 23 8 -0.000731316 -0.005970116 0.006419765 24 8 -0.008259363 0.005814742 0.004285438 25 34 -0.001953758 0.003483930 0.002516323 26 34 0.002867377 -0.000481975 -0.002290576 27 34 -0.001821176 -0.002676985 0.005233949 28 34 -0.000267450 -0.001945740 -0.003411225 29 34 -0.000204463 0.000096391 0.000153975 30 34 -0.000458516 0.002560252 -0.003628996 31 34 0.004575546 -0.000964559 0.009798655 32 34 -0.000757792 -0.002109500 -0.003881916 33 34 -0.002147848 0.002414985 0.004275038 34 34 0.003425359 -0.000461933 -0.002641456 35 34 -0.005019384 -0.004234393 0.004012333 36 34 0.000486586 -0.000686275 0.006135939 37 34 0.000327122 0.002605157 -0.003533417 ------------------------------------------------------------------- Cartesian Forces: Max 0.022998349 RMS 0.004814458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018287448 RMS 0.002869587 Search for a local minimum. Step number 10 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -5.04D-03 DEPred=-1.60D-02 R= 3.16D-01 Trust test= 3.16D-01 RLast= 8.37D-01 DXMaxT set to 2.44D+00 ITU= 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00240 0.00348 0.00402 Eigenvalues --- 0.00605 0.00797 0.00854 0.00865 0.01090 Eigenvalues --- 0.01093 0.01169 0.01295 0.01398 0.01885 Eigenvalues --- 0.01912 0.02011 0.02038 0.02191 0.02255 Eigenvalues --- 0.02304 0.02580 0.03585 0.03792 0.03875 Eigenvalues --- 0.03951 0.04550 0.04650 0.04723 0.05148 Eigenvalues --- 0.06340 0.06388 0.07236 0.07267 0.07468 Eigenvalues --- 0.07609 0.07741 0.07884 0.07996 0.08028 Eigenvalues --- 0.08184 0.08393 0.08493 0.08856 0.08948 Eigenvalues --- 0.09081 0.09098 0.09139 0.09188 0.09243 Eigenvalues --- 0.09296 0.09454 0.09489 0.09590 0.09653 Eigenvalues --- 0.09818 0.09869 0.10169 0.10185 0.10554 Eigenvalues --- 0.10724 0.10880 0.11019 0.11085 0.11092 Eigenvalues --- 0.11153 0.11503 0.11657 0.11977 0.12215 Eigenvalues --- 0.12456 0.13220 0.13455 0.13494 0.13956 Eigenvalues --- 0.14063 0.14863 0.15007 0.15690 0.15755 Eigenvalues --- 0.16031 0.16325 0.17659 0.18346 0.18553 Eigenvalues --- 0.18629 0.19615 0.19644 0.20914 0.22777 Eigenvalues --- 0.24812 0.24887 0.25042 0.25083 0.25185 Eigenvalues --- 0.26398 0.28587 0.29099 0.39121 0.40917 Eigenvalues --- 0.53111 0.55453 0.62765 0.79426 0.81039 RFO step: Lambda=-1.33469849D-02 EMin= 2.36580528D-03 Quartic linear search produced a step of -0.31996. Iteration 1 RMS(Cart)= 0.13192676 RMS(Int)= 0.00376940 Iteration 2 RMS(Cart)= 0.00848287 RMS(Int)= 0.00022863 Iteration 3 RMS(Cart)= 0.00003590 RMS(Int)= 0.00022740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.62813 -0.00065 -0.00377 -0.03175 -0.03551 5.59262 R2 5.21612 0.00136 0.00691 -0.01094 -0.00439 5.21173 R3 5.25053 0.00087 -0.00546 0.01895 0.01316 5.26369 R4 5.18581 0.00148 0.00401 0.02707 0.03080 5.21660 R5 5.09502 0.00133 0.01061 0.00162 0.01227 5.10729 R6 5.13550 0.00091 0.00500 0.00305 0.00798 5.14348 R7 5.09591 0.00123 0.01182 0.00126 0.01317 5.10908 R8 5.09073 0.00164 0.01008 0.00829 0.01842 5.10915 R9 5.13558 0.00096 0.00491 0.00469 0.00961 5.14519 R10 5.08272 0.00142 0.01239 0.00401 0.01648 5.09920 R11 5.14084 0.00115 0.00510 0.00326 0.00829 5.14913 R12 5.07734 0.00179 0.01271 0.00562 0.01837 5.09571 R13 5.08565 0.00178 0.01199 0.00690 0.01893 5.10457 R14 4.98595 0.00443 -0.00536 0.05500 0.04962 5.03556 R15 5.03119 0.00203 0.00993 0.01566 0.02557 5.05676 R16 5.25977 0.00296 0.02474 -0.00257 0.02219 5.28196 R17 5.01406 0.00266 -0.00687 0.03207 0.02530 5.03936 R18 5.26113 0.00207 0.02470 -0.01327 0.01139 5.27253 R19 5.00291 0.00382 0.01085 0.02914 0.03995 5.04286 R20 5.01913 0.00276 -0.01057 0.04478 0.03431 5.05344 R21 5.25592 0.00194 0.02462 -0.01030 0.01426 5.27018 R22 5.00964 0.00396 0.00681 0.04275 0.04951 5.05915 R23 5.04235 0.00204 0.00988 0.01354 0.02341 5.06576 R24 5.27075 0.00444 0.02388 0.00816 0.03212 5.30287 R25 4.98915 0.00524 -0.00663 0.06786 0.06136 5.05052 R26 4.98885 0.00521 -0.00871 0.06920 0.06066 5.04951 R27 5.26488 0.00471 0.02295 0.00975 0.03271 5.29759 R28 5.04357 0.00198 0.01303 0.00625 0.01929 5.06287 R29 5.04637 0.00196 0.01212 0.00884 0.02089 5.06726 R30 5.26396 0.00303 0.02408 -0.00424 0.01973 5.28370 R31 4.99440 0.00459 -0.00710 0.05385 0.04674 5.04114 R32 4.99253 0.00366 -0.00223 0.03164 0.02948 5.02201 R33 4.99582 0.00337 -0.00190 0.02719 0.02538 5.02120 R34 4.98112 0.00420 -0.00137 0.03370 0.03258 5.01370 R35 4.98761 0.00426 -0.00309 0.03513 0.03230 5.01991 R36 4.99356 0.00432 -0.00409 0.03539 0.03127 5.02483 R37 4.99401 0.00421 -0.00259 0.03199 0.02936 5.02337 R38 3.61518 -0.00982 -0.01612 -0.07569 -0.09181 3.52338 R39 2.41577 0.01670 -0.00270 0.08569 0.08299 2.49876 R40 2.75216 0.01829 0.01111 0.07668 0.08778 2.83995 R41 2.73430 0.00733 0.00013 0.02220 0.02234 2.75663 R42 2.60768 0.00010 -0.00390 -0.00050 -0.00440 2.60328 R43 2.33125 0.01034 0.00421 0.00889 0.01310 2.34435 R44 2.59920 -0.00148 0.00143 -0.01187 -0.01044 2.58875 R45 2.32597 0.00868 -0.00264 0.02611 0.02347 2.34944 R46 1.88416 -0.00880 -0.00301 -0.02958 -0.03259 1.85158 R47 1.89216 -0.01207 -0.00403 -0.03682 -0.04085 1.85131 A1 1.86458 0.00116 -0.00036 -0.02096 -0.02147 1.84311 A2 1.43337 -0.00053 -0.00631 0.01663 0.01039 1.44376 A3 1.73539 0.00034 0.01113 -0.00025 0.01091 1.74630 A4 2.02626 0.00064 0.00511 0.00354 0.00859 2.03485 A5 2.10139 -0.00120 -0.00819 0.00491 -0.00329 2.09810 A6 2.09250 0.00026 0.00170 -0.00675 -0.00494 2.08756 A7 2.22749 -0.00008 0.00127 -0.00495 -0.00374 2.22375 A8 1.83533 0.00017 -0.00268 0.00727 0.00464 1.83997 A9 2.21300 -0.00009 0.00152 -0.00246 -0.00094 2.21206 A10 2.22647 -0.00018 0.00115 -0.00452 -0.00341 2.22306 A11 1.82546 0.00017 -0.00212 0.00729 0.00530 1.83076 A12 2.22252 0.00003 0.00111 -0.00273 -0.00171 2.22081 A13 2.22935 -0.00010 0.00019 -0.00370 -0.00360 2.22575 A14 2.22151 -0.00032 0.00096 -0.00453 -0.00355 2.21795 A15 1.82629 0.00042 -0.00094 0.00791 0.00705 1.83334 A16 2.35778 -0.00276 -0.00740 -0.01548 -0.02269 2.33509 A17 1.71478 0.00104 0.01739 -0.00580 0.01151 1.72629 A18 2.10982 0.00140 -0.00599 0.01607 0.01006 2.11988 A19 1.72068 0.00061 0.01165 0.00231 0.01407 1.73476 A20 2.33433 -0.00171 -0.00030 -0.02388 -0.02415 2.31017 A21 2.12450 0.00093 -0.00840 0.01966 0.01117 2.13567 A22 1.71863 0.00032 0.01213 -0.00495 0.00724 1.72586 A23 2.31907 -0.00130 0.00044 -0.01375 -0.01327 2.30580 A24 2.15054 0.00088 -0.00906 0.01361 0.00449 2.15503 A25 2.11836 0.00061 -0.00617 0.01092 0.00478 2.12314 A26 2.37497 -0.00375 -0.00740 -0.02570 -0.03333 2.34164 A27 1.69059 0.00268 0.01747 0.01077 0.02855 1.71914 A28 1.69171 0.00275 0.02062 0.00932 0.03024 1.72195 A29 2.36917 -0.00377 -0.00749 -0.02882 -0.03644 2.33272 A30 2.10630 0.00054 -0.00895 0.01717 0.00818 2.11448 A31 2.10455 0.00115 -0.00870 0.01774 0.00896 2.11351 A32 2.37202 -0.00282 -0.00827 -0.01794 -0.02595 2.34607 A33 1.70030 0.00135 0.02003 -0.00349 0.01641 1.71670 A34 2.56918 -0.00437 0.00958 -0.04915 -0.03888 2.53030 A35 2.59202 -0.00426 0.00865 -0.05310 -0.04370 2.54833 A36 2.57799 -0.00366 0.01026 -0.05253 -0.04139 2.53659 A37 2.02847 -0.00230 0.01705 -0.09539 -0.07833 1.95014 A38 1.47782 -0.00615 0.02068 -0.08739 -0.06641 1.41141 A39 2.26433 0.00265 -0.00265 0.02907 0.02669 2.29102 A40 2.53617 0.00347 -0.01647 0.05148 0.03534 2.57151 A41 2.99049 -0.00886 -0.01110 -0.02588 -0.03698 2.95351 A42 1.93177 0.00228 0.00561 0.00965 0.01444 1.94621 A43 2.17966 -0.00303 -0.00868 -0.00751 -0.01701 2.16265 A44 2.17080 0.00102 0.00327 0.00042 0.00287 2.17366 A45 1.97353 -0.00566 -0.01208 -0.03656 -0.04883 1.92470 A46 2.14505 0.00282 0.00743 0.01988 0.02712 2.17217 A47 2.16459 0.00285 0.00431 0.01688 0.02100 2.18559 A48 1.92623 0.00203 0.01185 -0.01138 0.00047 1.92670 A49 1.91271 0.00565 0.00990 0.03055 0.04045 1.95316 A50 1.59917 0.00013 -0.00758 0.00919 0.00149 1.60066 A51 1.64048 0.00002 0.00407 -0.00099 0.00313 1.64361 A52 1.75787 0.00235 -0.00706 0.02854 0.02174 1.77961 A53 1.35012 0.00055 0.00530 -0.00099 0.00442 1.35454 A54 1.88277 0.00096 0.00219 -0.00015 0.00199 1.88476 A55 1.91580 0.00070 -0.00472 0.00649 0.00174 1.91754 A56 1.93433 -0.00154 0.00997 -0.02021 -0.01020 1.92414 A57 1.65089 -0.00001 0.00374 -0.00445 -0.00068 1.65021 A58 1.75570 0.00234 -0.00727 0.03030 0.02332 1.77902 A59 1.35419 0.00022 0.00575 -0.00877 -0.00291 1.35128 A60 1.97704 0.00007 -0.00270 0.00437 0.00165 1.97869 A61 1.98683 0.00039 -0.00320 0.00549 0.00218 1.98901 A62 1.97734 0.00024 -0.00240 0.00350 0.00111 1.97845 A63 1.65998 0.00023 0.00204 0.00193 0.00384 1.66382 A64 1.75430 0.00176 -0.00788 0.02939 0.02174 1.77604 A65 1.33879 0.00146 0.00899 0.00706 0.01665 1.35544 A66 1.57488 0.00150 -0.00246 0.00479 0.00185 1.57673 A67 1.65863 0.00018 0.00365 -0.00424 -0.00070 1.65793 A68 1.74728 0.00177 -0.00718 0.03005 0.02312 1.77040 A69 1.34396 0.00134 0.00740 0.00492 0.01292 1.35688 A70 1.92491 0.00083 -0.00350 0.00710 0.00358 1.92849 A71 1.87441 0.00078 -0.00088 0.01213 0.01123 1.88564 A72 1.96484 -0.00135 0.01162 -0.02404 -0.01244 1.95240 A73 1.65772 -0.00016 0.00368 -0.00411 -0.00035 1.65737 A74 1.74319 0.00223 -0.00700 0.03160 0.02489 1.76808 A75 1.35562 0.00097 0.00740 -0.00297 0.00465 1.36027 A76 1.58721 0.00115 -0.00362 0.00700 0.00339 1.59060 A77 1.88871 0.00072 -0.00268 0.00851 0.00584 1.89455 A78 1.88317 0.00134 0.00230 0.00538 0.00757 1.89074 A79 1.96646 -0.00210 0.00857 -0.02747 -0.01881 1.94764 A80 1.66022 -0.00028 0.00210 -0.00210 0.00002 1.66024 A81 1.74839 0.00218 -0.00723 0.03095 0.02403 1.77242 A82 1.34581 0.00111 0.00838 -0.00068 0.00796 1.35377 D1 2.02155 0.00119 0.03065 0.08375 0.11445 2.13600 D2 -2.25507 0.00170 0.03434 0.09218 0.12629 -2.12878 D3 -0.17560 0.00188 0.03451 0.08722 0.12192 -0.05368 D4 -2.27865 -0.00119 -0.00473 -0.00054 -0.00533 -2.28398 D5 1.89517 -0.00033 -0.01539 0.02028 0.00482 1.89999 D6 2.44493 -0.00133 0.00125 -0.01055 -0.00918 2.43574 D7 0.33556 -0.00047 -0.00941 0.01027 0.00097 0.33653 D8 -0.32239 -0.00055 0.00463 -0.01392 -0.00921 -0.33160 D9 -2.43176 0.00031 -0.00603 0.00690 0.00094 -2.43082 D10 -2.15836 -0.00059 0.01283 0.00400 0.01671 -2.14165 D11 1.97792 0.00007 0.00125 0.02140 0.02256 2.00048 D12 -0.32684 0.00044 0.00929 -0.01157 -0.00238 -0.32923 D13 -2.47375 0.00110 -0.00229 0.00583 0.00346 -2.47028 D14 2.44250 -0.00066 0.00363 -0.00558 -0.00201 2.44049 D15 0.29560 -0.00001 -0.00795 0.01182 0.00384 0.29944 D16 -1.81695 0.00048 0.00889 -0.02830 -0.01939 -1.83634 D17 2.33371 0.00179 -0.00127 -0.00336 -0.00461 2.32910 D18 2.44230 -0.00065 0.00524 -0.00421 0.00102 2.44332 D19 0.30976 0.00066 -0.00491 0.02073 0.01581 0.32557 D20 -0.31090 0.00009 0.00810 -0.01001 -0.00189 -0.31279 D21 -2.44343 0.00140 -0.00205 0.01493 0.01290 -2.43054 D22 -1.52096 -0.00017 0.00110 -0.00586 -0.00481 -1.52577 D23 -0.15595 0.00016 0.00716 -0.01426 -0.00698 -0.16293 D24 1.49648 -0.00016 0.00205 -0.00704 -0.00505 1.49143 D25 2.86149 0.00017 0.00812 -0.01545 -0.00722 2.85427 D26 0.33910 -0.00032 0.00495 -0.00273 0.00239 0.34149 D27 2.63161 0.00048 -0.00400 0.01188 0.00773 2.63934 D28 -2.65267 -0.00034 0.00407 -0.00187 0.00239 -2.65029 D29 -0.36017 0.00045 -0.00488 0.01274 0.00773 -0.35244 D30 -1.50387 0.00064 -0.00017 0.00563 0.00560 -1.49827 D31 -2.86158 -0.00056 -0.00856 0.00504 -0.00375 -2.86533 D32 1.51494 0.00065 0.00075 0.00422 0.00509 1.52003 D33 0.15723 -0.00055 -0.00764 0.00362 -0.00426 0.15297 D34 1.51245 0.00039 -0.00103 0.00791 0.00695 1.51940 D35 0.15334 -0.00024 -0.00681 0.00823 0.00118 0.15452 D36 -1.49467 0.00030 -0.00219 0.00767 0.00554 -1.48913 D37 -2.85379 -0.00033 -0.00796 0.00798 -0.00023 -2.85401 D38 -0.33730 0.00038 -0.00517 0.00650 0.00119 -0.33611 D39 -2.63449 -0.00049 0.00415 -0.00901 -0.00464 -2.63913 D40 2.64037 0.00049 -0.00398 0.00746 0.00335 2.64372 D41 0.34318 -0.00038 0.00534 -0.00804 -0.00248 0.34070 D42 1.51145 -0.00084 -0.00058 -0.00852 -0.00909 1.50235 D43 2.86228 0.00077 0.00842 0.00047 0.00971 2.87199 D44 -1.49609 -0.00091 -0.00173 -0.00858 -0.01032 -1.50641 D45 -0.14526 0.00070 0.00727 0.00041 0.00849 -0.13677 D46 -2.64912 -0.00041 0.00355 -0.00869 -0.00506 -2.65418 D47 -0.35676 0.00030 -0.00556 0.00635 0.00054 -0.35621 D48 0.35620 -0.00033 0.00593 -0.01173 -0.00570 0.35049 D49 2.64856 0.00038 -0.00318 0.00331 -0.00009 2.64846 D50 1.52022 0.00094 0.00086 0.00865 0.00947 1.52969 D51 0.16470 -0.00054 -0.00677 0.00279 -0.00471 0.15998 D52 -1.50942 0.00091 -0.00119 0.01176 0.01051 -1.49891 D53 -2.86494 -0.00057 -0.00882 0.00591 -0.00367 -2.86861 D54 -1.51589 -0.00076 -0.00173 -0.00359 -0.00539 -1.52128 D55 -0.14888 0.00032 0.00589 -0.00559 0.00055 -0.14833 D56 1.51442 -0.00072 0.00025 -0.00662 -0.00644 1.50799 D57 2.88143 0.00036 0.00787 -0.00862 -0.00050 2.88093 D58 -0.87398 -0.00254 -0.02548 -0.00606 -0.03164 -0.90561 D59 1.77294 -0.00241 -0.01539 -0.01180 -0.02745 1.74549 D60 0.74645 0.00073 0.01092 0.00441 0.01542 0.76187 D61 2.82712 0.00160 0.01730 -0.00004 0.01716 2.84428 D62 -1.81582 0.00102 -0.00513 0.01821 0.01316 -1.80265 D63 0.26486 0.00189 0.00126 0.01376 0.01490 0.27976 D64 -2.23382 -0.00011 -0.00522 0.00040 -0.00486 -2.23869 D65 -0.50088 0.00225 -0.01254 0.03261 0.02020 -0.48068 D66 0.50655 -0.00153 0.00124 -0.01478 -0.01368 0.49287 D67 2.23950 0.00082 -0.00608 0.01743 0.01138 2.25088 D68 -1.73738 0.00102 0.00686 0.00735 0.01451 -1.72287 D69 0.91080 0.00118 0.01217 0.01199 0.02407 0.93487 D70 2.22407 0.00019 0.00360 0.00299 0.00669 2.23075 D71 0.48123 -0.00222 0.01148 -0.02862 -0.01724 0.46399 D72 -0.50355 0.00103 -0.00274 0.01459 0.01181 -0.49174 D73 -2.24638 -0.00138 0.00514 -0.01702 -0.01212 -2.25850 D74 -0.74222 -0.00095 -0.00757 -0.01474 -0.02223 -0.76445 D75 -2.82611 -0.00146 -0.01113 -0.01221 -0.02301 -2.84912 D76 1.81630 -0.00107 0.00329 -0.01684 -0.01359 1.80271 D77 -0.26759 -0.00158 -0.00028 -0.01432 -0.01437 -0.28196 D78 1.75609 -0.00124 -0.00680 -0.01622 -0.02338 1.73271 D79 -0.92086 -0.00144 -0.01357 -0.00950 -0.02309 -0.94396 D80 -2.24294 -0.00025 -0.00415 0.00269 -0.00147 -2.24441 D81 -0.49582 0.00217 -0.01200 0.03214 0.02027 -0.47554 D82 0.49526 -0.00085 0.00410 -0.01229 -0.00823 0.48703 D83 2.24239 0.00158 -0.00375 0.01716 0.01352 2.25590 D84 0.76752 0.00104 0.00945 0.00326 0.01261 0.78012 D85 2.86526 0.00159 0.01113 -0.00090 0.00994 2.87520 D86 -1.81573 0.00113 -0.00347 0.01767 0.01412 -1.80161 D87 0.28201 0.00168 -0.00180 0.01350 0.01146 0.29346 D88 1.80345 -0.00154 0.00600 -0.02389 -0.01761 1.78584 D89 -0.27449 -0.00221 0.00009 -0.01525 -0.01485 -0.28934 D90 -0.75526 -0.00136 -0.01006 -0.01843 -0.02825 -0.78351 D91 -2.83320 -0.00203 -0.01596 -0.00979 -0.02549 -2.85869 D92 -0.50454 0.00189 -0.00150 0.01644 0.01484 -0.48970 D93 -2.24324 0.00006 0.00648 -0.01373 -0.00753 -2.25077 D94 2.24229 0.00001 0.00484 0.00133 0.00598 2.24826 D95 0.50358 -0.00181 0.01282 -0.02884 -0.01638 0.48720 D96 0.84859 0.00418 0.02663 0.02955 0.05613 0.90472 D97 -1.79991 0.00430 0.01655 0.03112 0.04793 -1.75198 D98 1.78628 -0.00427 -0.01701 -0.02360 -0.04097 1.74531 D99 -0.82227 -0.00427 -0.02636 -0.02928 -0.05550 -0.87777 D100 -2.22526 0.00005 -0.00267 -0.00900 -0.01167 -2.23693 D101 -0.49321 0.00190 -0.01034 0.02307 0.01285 -0.48036 D102 0.49130 -0.00185 0.00351 -0.02264 -0.01895 0.47235 D103 2.22335 0.00000 -0.00415 0.00943 0.00557 2.22892 D104 0.71827 0.00155 0.01074 0.01929 0.02975 0.74802 D105 2.81141 0.00221 0.01497 0.02363 0.03817 2.84958 D106 -1.79652 0.00155 -0.00618 0.01889 0.01248 -1.78404 D107 0.29662 0.00221 -0.00195 0.02322 0.02090 0.31752 D108 1.83094 -0.00119 0.00339 -0.01654 -0.01324 1.81770 D109 -0.29117 -0.00191 0.00102 -0.01868 -0.01751 -0.30868 D110 -0.71106 -0.00103 -0.01070 -0.00822 -0.01892 -0.72998 D111 -2.83316 -0.00175 -0.01307 -0.01037 -0.02319 -2.85635 D112 -0.49905 0.00121 -0.00206 0.01487 0.01297 -0.48607 D113 -2.22770 -0.00116 0.00536 -0.01821 -0.01283 -2.24054 D114 2.23542 -0.00022 0.00220 0.00184 0.00424 2.23965 D115 0.50676 -0.00260 0.00962 -0.03124 -0.02157 0.48519 D116 0.85962 0.00272 0.02458 0.00731 0.03192 0.89155 D117 -1.76997 0.00257 0.01725 0.00799 0.02555 -1.74443 D118 0.10563 -0.00076 0.03968 -0.05835 -0.01863 0.08701 D119 -1.49533 -0.00036 0.03308 -0.05089 -0.01805 -1.51338 D120 -0.10446 0.00078 -0.03982 0.06102 0.02121 -0.08326 D121 1.50852 0.00032 -0.03353 0.04840 0.01496 1.52348 D122 -0.15076 0.00058 -0.04181 0.05861 0.01670 -0.13406 D123 1.47221 0.00010 -0.03552 0.04723 0.01201 1.48421 D124 0.14666 -0.00045 0.04267 -0.05760 -0.01484 0.13183 D125 -1.47616 0.00013 0.03771 -0.04850 -0.01112 -1.48728 D126 -0.13216 -0.00069 -0.04219 0.03095 -0.01119 -0.14336 D127 1.48789 -0.00060 -0.03696 0.02751 -0.00884 1.47905 D128 0.12345 0.00061 0.04188 -0.03238 0.00942 0.13287 D129 -1.49765 0.00059 0.03547 -0.02212 0.01280 -1.48485 D130 -1.50354 0.00126 0.09765 -0.08887 0.00858 -1.49495 D131 1.72297 0.00149 0.07030 -0.03118 0.03932 1.76229 D132 2.12970 0.00236 0.00427 0.12608 0.13013 2.25983 D133 -1.12675 0.00172 0.04125 0.04210 0.08357 -1.04318 D134 -1.66130 0.00078 0.02921 -0.03012 -0.00095 -1.66225 D135 1.48756 -0.00138 0.01164 -0.05906 -0.04747 1.44009 D136 1.62923 0.00185 -0.01874 0.08151 0.06282 1.69205 D137 -1.50510 -0.00031 -0.03631 0.05257 0.01629 -1.48880 D138 -1.71571 0.00326 0.06744 -0.00007 0.06722 -1.64849 D139 1.47133 -0.00322 0.04466 -0.06069 -0.01588 1.45545 D140 -3.14109 -0.00328 -0.03934 -0.00642 -0.04589 3.09621 D141 -0.04467 0.00302 -0.01649 0.05358 0.03722 -0.00745 D142 3.11460 -0.00110 -0.04227 0.01382 -0.02843 3.08617 D143 -0.03436 0.00109 -0.02457 0.04315 0.01856 -0.01579 Item Value Threshold Converged? Maximum Force 0.018287 0.000450 NO RMS Force 0.002870 0.000300 NO Maximum Displacement 0.924793 0.001800 NO RMS Displacement 0.129295 0.001200 NO Predicted change in Energy=-9.293529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.662971 -0.065937 2.490061 2 48 0 -1.828511 0.298467 -2.937353 3 48 0 2.313111 1.831507 -1.843034 4 48 0 1.517128 -2.649038 -1.949579 5 48 0 -3.888512 -1.679955 -0.053907 6 48 0 -3.113507 2.670076 0.064265 7 48 0 0.383555 3.933693 0.992830 8 48 0 3.600352 1.094235 1.946675 9 48 0 2.958481 -2.639992 1.840967 10 48 0 -1.090049 -4.123825 0.779527 11 48 0 -1.035023 4.297100 -2.091841 12 48 0 -2.450610 -3.764438 -2.347153 13 48 0 4.984762 -1.000691 -0.387963 14 16 0 -1.353237 -0.738511 5.288226 15 6 0 -3.183339 -0.576787 5.605878 16 6 0 -2.822022 0.677516 5.817117 17 6 0 -2.626732 2.121899 5.876836 18 6 0 -4.270240 -1.611353 5.688520 19 8 0 -4.900158 -1.735876 4.478419 20 8 0 -1.668092 2.539498 4.979959 21 1 0 -5.575128 -2.445110 4.516268 22 1 0 -1.561212 3.513303 4.986167 23 8 0 -4.524240 -2.285345 6.701898 24 8 0 -3.276704 2.878270 6.614718 25 34 0 -2.005493 5.047933 0.543298 26 34 0 1.552567 4.402579 -1.495401 27 34 0 1.172626 1.986057 2.651563 28 34 0 -3.058499 2.695650 -2.725178 29 34 0 0.848418 -0.193572 -2.923268 30 34 0 4.690533 1.634881 -0.581905 31 34 0 5.023497 -1.091093 2.531387 32 34 0 3.813452 -3.362445 -0.729236 33 34 0 0.359909 -2.656750 2.492898 34 34 0 -0.089342 -4.810444 -1.739366 35 34 0 -3.692951 -4.322259 0.230059 36 34 0 -3.185152 0.403488 1.470925 37 34 0 -3.810905 -1.537548 -2.844291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.563101 0.000000 3 Cd 5.588655 4.549811 0.000000 4 Cd 5.579932 4.566923 4.551947 0.000000 5 Cd 4.413722 4.058573 7.347888 5.809788 0.000000 6 Cd 4.401748 4.035524 5.812845 7.334256 4.420109 7 Cd 4.397039 5.792620 4.022996 7.298979 7.131567 8 Cd 4.451650 7.345715 4.069699 5.790743 8.232954 9 Cd 4.490211 7.374428 5.829466 4.055345 7.168928 10 Cd 4.424339 5.823846 7.343385 4.052208 3.807690 11 Cd 6.337850 4.163362 4.165459 7.401523 6.929702 12 Cd 6.346117 4.152414 7.366259 4.140668 3.416374 13 Cd 6.407314 7.389715 4.156477 4.144898 8.905503 14 S 2.959485 8.304298 8.420331 8.017165 5.987681 15 C 4.039993 8.694160 9.565413 9.136386 5.809252 16 C 4.035285 8.818814 9.294041 9.498197 6.415916 17 C 4.484778 9.036149 9.169665 10.059134 7.156807 18 C 5.062691 9.165977 10.579135 9.639034 5.755509 19 O 4.969509 8.280533 10.233193 9.128778 4.644193 20 O 3.741411 8.229932 7.931233 9.224154 6.933531 21 H 5.821965 8.781846 10.997932 9.599420 4.931190 22 H 4.455148 8.555045 8.029745 9.775234 7.601881 23 O 6.129824 10.337224 11.692463 10.558336 6.812602 24 O 5.701996 9.999735 10.191924 11.264064 8.100758 25 Se 5.634174 5.890983 5.889848 8.824208 7.011910 26 Se 6.384367 5.509506 2.703643 7.066317 8.287367 27 Se 2.757930 6.564356 4.639611 6.540129 6.809870 28 Se 6.368959 2.702661 5.511726 7.078390 5.193316 29 Se 5.621807 2.721810 2.722715 2.724803 5.734202 30 Se 6.402324 7.059184 2.698378 5.503907 9.212325 31 Se 5.778284 8.876261 5.918052 5.899226 9.298086 32 Se 6.424110 7.078828 5.519847 2.696533 7.912464 33 Se 2.785427 6.558210 6.539094 4.590731 5.048705 34 Se 6.381806 5.528187 7.063854 2.701224 5.203309 35 Se 5.692509 5.904214 8.845300 5.890281 2.664704 36 Se 2.760507 4.613504 6.576660 6.567283 2.675923 37 Se 6.366352 2.703608 7.060922 5.515782 2.795093 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.832545 0.000000 8 Cd 7.148611 4.395466 0.000000 9 Cd 8.259693 7.110760 3.790465 0.000000 10 Cd 7.124821 8.193937 7.112682 4.440610 0.000000 11 Cd 3.408239 3.414619 6.932146 8.918425 8.897177 12 Cd 6.903430 8.857155 8.868924 6.932749 3.428763 13 Cd 8.902865 6.886642 3.428679 3.429468 6.929670 14 S 6.481265 6.579997 6.250037 5.838676 5.644289 15 C 6.423121 7.372067 7.886732 7.493552 6.344841 16 C 6.095126 6.644709 7.510051 7.760789 7.171465 17 C 5.858621 6.016472 7.434974 8.376064 8.206889 18 C 7.162465 8.628722 9.125121 8.253252 6.365873 19 O 6.487626 8.497703 9.310098 8.338573 5.822460 20 O 5.125458 4.695767 6.248688 7.621389 7.897951 21 H 7.214226 9.413270 10.164606 8.945262 6.074311 22 H 5.229319 4.461568 6.460042 8.257297 8.731755 23 O 8.402651 9.765057 10.002135 8.930036 7.088593 24 O 6.555793 6.790952 8.501018 9.597784 9.373380 25 Se 2.666715 2.674165 7.001906 9.242791 9.220357 26 Se 5.215972 2.788859 5.194848 7.918696 9.211856 27 Se 5.053012 2.677185 2.680684 5.024606 6.779003 28 Se 2.790102 5.215752 8.290419 9.247855 7.915996 29 Se 5.729108 5.708436 5.740029 5.756325 5.737180 30 Se 7.898873 5.129755 2.806155 5.210072 8.272323 31 Se 9.297522 7.010327 2.672618 2.672088 7.045702 32 Se 9.219746 8.243988 5.202683 2.803365 5.186558 33 Se 6.807199 6.759046 4.986855 2.679155 2.681479 34 Se 8.267819 9.173247 7.878196 5.178695 2.796012 35 Se 7.018261 9.239072 9.245401 7.047454 2.667656 36 Se 2.668567 5.042478 6.837144 6.866144 5.036274 37 Se 5.162379 7.889960 9.209037 8.306119 5.217657 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.188863 0.000000 13 Cd 8.198024 8.170770 0.000000 14 S 8.940024 8.286102 8.512232 0.000000 15 C 9.360818 8.599344 10.140202 1.864492 0.000000 16 C 8.879548 9.301839 10.112630 2.107649 1.322288 17 C 8.412185 10.115037 10.340847 3.185937 2.768778 18 C 10.291281 8.515801 11.088355 3.070993 1.502834 19 O 9.721337 7.530192 11.042365 3.772423 2.358415 20 O 7.314389 9.697346 9.252459 3.307492 3.521218 21 H 10.475546 7.655704 11.732396 4.618741 3.224677 22 H 7.140687 10.369867 9.597250 4.267601 4.443442 23 O 11.525323 9.400691 11.930532 3.800845 2.432786 24 O 9.101779 11.185846 11.503726 4.305858 3.600541 25 Se 2.906806 9.284973 9.290682 7.511505 7.658623 26 Se 2.657534 9.135156 6.496284 8.994003 9.881855 27 Se 5.719661 8.437014 5.717671 4.555793 5.854108 28 Se 2.657107 6.499628 9.155303 8.883470 8.951588 29 Se 4.940117 4.895567 4.918186 8.518972 9.441835 30 Se 6.492250 9.124948 2.659027 8.753204 10.255632 31 Se 9.333408 9.317146 2.921006 6.956092 8.778904 32 Se 9.166953 6.482109 2.658254 8.354014 9.841171 33 Se 8.445218 5.705444 5.694836 3.798470 5.154755 34 Se 9.163291 2.653134 6.487453 8.219801 9.024926 35 Se 9.313923 2.914893 9.312222 6.625901 6.571735 36 Se 5.698822 5.699902 8.495569 4.385415 4.249562 37 Se 6.504985 2.656424 9.147979 8.533254 8.527735 16 17 18 19 20 16 C 0.000000 17 C 1.458748 0.000000 18 C 2.711603 4.083350 0.000000 19 O 3.454739 4.691105 1.369908 0.000000 20 O 2.345073 1.377595 4.950030 5.382993 0.000000 21 H 4.361490 5.603727 1.942179 0.979812 6.350296 22 H 3.212758 1.965867 5.839027 6.241815 0.979673 23 O 3.529721 4.868784 1.243269 2.321011 5.865302 24 O 2.384581 1.240577 4.690594 5.337577 2.318369 25 Se 6.897857 6.115083 8.714842 8.359684 5.107842 26 Se 9.299787 8.775985 11.030919 10.724030 7.468199 27 Se 5.262150 4.985575 7.196475 7.353156 3.714486 28 Se 8.780637 8.631933 9.529370 8.655746 7.831140 29 Se 9.519729 9.740632 10.117986 9.497884 8.732897 30 Se 9.914762 9.772149 11.408405 11.355626 8.496162 31 Se 8.687702 8.946583 9.829126 10.133391 7.997128 32 Se 10.159012 10.732855 10.469001 10.280681 9.872951 33 Se 5.682644 6.573169 5.722162 5.697246 6.107312 34 Se 9.730657 10.606708 9.104262 8.441432 10.082828 35 Se 7.547945 8.634239 6.121851 5.118133 8.587509 36 Se 4.369935 4.762018 4.798448 4.069784 4.379192 37 Se 8.994686 9.531625 8.545484 7.405936 9.079253 21 22 23 24 25 21 H 0.000000 22 H 7.199655 0.000000 23 O 2.430405 6.734062 0.000000 24 O 6.166412 2.449155 5.312897 0.000000 25 Se 9.201766 4.721394 9.901990 6.571572 0.000000 26 Se 11.568710 7.245492 12.200476 9.561349 4.151213 27 Se 8.285201 3.905986 8.191726 6.024880 4.890840 28 Se 9.230352 7.897802 10.762364 9.344230 4.162330 29 Se 10.083555 9.061258 11.219839 10.836329 6.901831 30 Se 12.166409 8.579989 12.382811 10.808065 7.599459 31 Se 10.867565 8.401476 10.487072 10.065921 9.541847 32 Se 10.793621 10.432102 11.220472 11.964552 10.306014 33 Se 6.274033 6.926519 6.458215 7.800693 8.292057 34 Se 8.649949 10.802035 9.864045 11.792639 10.299019 35 Se 5.043596 9.410681 6.835551 9.632484 9.526076 36 Se 4.806310 4.966393 6.032086 5.708899 4.880876 37 Se 7.623253 9.585838 9.601967 10.452640 7.622587 26 27 28 29 30 26 Se 0.000000 27 Se 4.814691 0.000000 28 Se 5.068322 6.878612 0.000000 29 Se 4.864076 5.994551 4.863214 0.000000 30 Se 4.282693 4.791065 8.109646 4.856652 0.000000 31 Se 7.644789 4.930770 10.358067 6.927487 4.151431 32 Se 8.123682 6.856401 9.375928 4.862814 5.075849 33 Se 8.195309 4.716072 8.219612 5.969987 6.828383 34 Se 9.361366 8.189338 8.131984 4.857625 8.107351 35 Se 10.325477 8.326606 7.641139 6.900258 10.316473 36 Se 6.872976 4.784210 4.783025 5.994589 8.231455 37 Se 8.116122 8.213147 4.301194 4.849928 9.351853 31 32 33 34 35 31 Se 0.000000 32 Se 4.153903 0.000000 33 Se 4.919534 4.775679 0.000000 34 Se 7.629812 4.283558 4.769936 0.000000 35 Se 9.576691 7.628078 4.931535 4.135572 0.000000 36 Se 8.410724 8.246419 4.793428 6.861130 4.912260 37 Se 10.351033 8.120008 6.865413 5.077670 4.149718 36 37 36 Se 0.000000 37 Se 4.772869 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.482635 0.161790 2.385985 2 48 0 -1.706841 0.855796 -2.996186 3 48 0 2.708999 1.383950 -2.035876 4 48 0 0.902786 -2.793005 -2.140099 5 48 0 -4.072415 -0.635895 -0.054940 6 48 0 -2.316194 3.418687 0.060892 7 48 0 1.405476 3.834572 0.876129 8 48 0 3.913482 0.320916 1.703326 9 48 0 2.428525 -3.164999 1.598827 10 48 0 -1.884408 -3.667037 0.668460 11 48 0 0.010024 4.554462 -2.156047 12 48 0 -3.225694 -2.963801 -2.407710 13 48 0 4.704444 -2.004342 -0.689037 14 16 0 -1.218757 -0.371790 5.202360 15 6 0 -2.951715 0.200900 5.583430 16 6 0 -2.305543 1.336057 5.789164 17 6 0 -1.782104 2.696289 5.850220 18 6 0 -4.243849 -0.557975 5.697488 19 8 0 -4.924004 -0.518686 4.509004 20 8 0 -0.782472 2.894908 4.923368 21 1 0 -5.742182 -1.054753 4.565999 22 1 0 -0.454771 3.818113 4.931347 23 8 0 -4.613146 -1.169210 6.715196 24 8 0 -2.217092 3.571633 6.614151 25 34 0 -0.677164 5.472655 0.514947 26 34 0 2.570491 4.056044 -1.648039 27 34 0 1.779183 1.736040 2.495952 28 34 0 -2.346269 3.468058 -2.728612 29 34 0 0.784701 -0.236911 -3.076579 30 34 0 5.016991 0.630838 -0.858065 31 34 0 4.814993 -2.140023 2.226721 32 34 0 3.011955 -4.029959 -1.003156 33 34 0 -0.082227 -2.594312 2.339308 34 34 0 -1.149339 -4.531209 -1.887036 35 34 0 -4.479602 -3.256205 0.207402 36 34 0 -2.861064 1.210379 1.456505 37 34 0 -4.053717 -0.477981 -2.845506 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0146731 0.0144916 0.0118982 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4057.5179909805 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14564 LenP2D= 38124. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.37067326 A.U. after 13 cycles Convg = 0.8831D-08 -V/T = 2.1788 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14564 LenP2D= 38124. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 -0.000225476 -0.001022448 -0.000439316 2 48 -0.000367639 -0.000166853 -0.000203024 3 48 0.000371341 0.000108572 -0.000075414 4 48 0.000136409 -0.000431897 -0.000090175 5 48 -0.000802951 0.002286800 -0.002096551 6 48 -0.001485223 -0.001361491 -0.002375967 7 48 0.002515378 0.000100909 -0.001563991 8 48 0.001011840 0.001721835 -0.002081578 9 48 -0.000048985 -0.002109435 -0.002162746 10 48 0.003405597 -0.000978128 -0.000781445 11 48 -0.001884812 0.003846085 0.002656924 12 48 -0.003494790 -0.003236489 0.002664934 13 48 0.002821516 -0.000666265 0.005306153 14 16 0.006924278 0.000242436 -0.001015510 15 6 -0.008488840 0.026095199 0.014071089 16 6 0.008435875 -0.034133064 -0.014148196 17 6 -0.012391394 0.002989883 0.002437058 18 6 0.003082435 0.002407893 0.008444717 19 8 0.003269593 0.001586706 0.002679255 20 8 -0.001522468 -0.008275191 0.001692823 21 1 -0.005701642 -0.004885262 -0.002495943 22 1 0.001054229 0.005131401 0.000213850 23 8 0.003844224 0.009051184 -0.011769634 24 8 0.000493510 0.000038706 0.000471789 25 34 -0.000347384 0.001413483 0.001257435 26 34 0.001221860 -0.001256369 -0.001511765 27 34 -0.001129075 -0.000477165 0.002594703 28 34 0.000504923 -0.001313841 -0.001846534 29 34 -0.000166792 0.000241086 0.000434603 30 34 -0.000959042 0.000256717 -0.001860024 31 34 -0.000310981 0.000151370 0.000209991 32 34 -0.000570968 0.000206071 -0.002038669 33 34 -0.001394477 0.000990284 0.001900418 34 34 0.001637334 0.000791433 -0.001894234 35 34 -0.001481132 -0.000794663 0.001334778 36 34 0.000842910 0.000043329 0.003851460 37 34 0.001200820 0.001407174 -0.001771266 ------------------------------------------------------------------- Cartesian Forces: Max 0.034133064 RMS 0.005482612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035043747 RMS 0.002918533 Search for a local minimum. Step number 11 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -6.99D-03 DEPred=-9.29D-03 R= 7.53D-01 SS= 1.41D+00 RLast= 4.66D-01 DXNew= 4.1008D+00 1.3990D+00 Trust test= 7.53D-01 RLast= 4.66D-01 DXMaxT set to 2.44D+00 ITU= 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00238 0.00376 0.00417 Eigenvalues --- 0.00612 0.00837 0.00899 0.00906 0.01134 Eigenvalues --- 0.01138 0.01170 0.01295 0.01405 0.01939 Eigenvalues --- 0.02004 0.02031 0.02065 0.02261 0.02349 Eigenvalues --- 0.02382 0.02603 0.03373 0.03781 0.03845 Eigenvalues --- 0.03879 0.04549 0.04675 0.04744 0.05161 Eigenvalues --- 0.06432 0.06556 0.06835 0.07222 0.07269 Eigenvalues --- 0.07589 0.07735 0.07766 0.07949 0.08052 Eigenvalues --- 0.08110 0.08381 0.08528 0.08820 0.08897 Eigenvalues --- 0.09076 0.09131 0.09133 0.09178 0.09250 Eigenvalues --- 0.09315 0.09433 0.09490 0.09585 0.09639 Eigenvalues --- 0.09697 0.09860 0.10116 0.10163 0.10196 Eigenvalues --- 0.10537 0.10844 0.11013 0.11079 0.11089 Eigenvalues --- 0.11227 0.11338 0.11639 0.11770 0.12131 Eigenvalues --- 0.12276 0.13185 0.13400 0.13468 0.13896 Eigenvalues --- 0.14886 0.14924 0.15462 0.15801 0.15827 Eigenvalues --- 0.16047 0.16639 0.17600 0.18317 0.18487 Eigenvalues --- 0.18573 0.19617 0.19668 0.20859 0.24489 Eigenvalues --- 0.24724 0.24756 0.25033 0.25148 0.25302 Eigenvalues --- 0.27192 0.28403 0.30787 0.40509 0.41000 Eigenvalues --- 0.54855 0.55446 0.68468 0.79923 0.87331 RFO step: Lambda=-8.03713064D-03 EMin= 2.35308936D-03 Quartic linear search produced a step of -0.12283. Iteration 1 RMS(Cart)= 0.13523531 RMS(Int)= 0.00528211 Iteration 2 RMS(Cart)= 0.00955138 RMS(Int)= 0.00028230 Iteration 3 RMS(Cart)= 0.00007388 RMS(Int)= 0.00027871 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.59262 0.00073 0.00436 -0.01966 -0.01530 5.57732 R2 5.21173 0.00025 0.00054 0.01301 0.01370 5.22543 R3 5.26369 -0.00024 -0.00162 0.01398 0.01251 5.27621 R4 5.21660 -0.00102 -0.00378 0.01271 0.00906 5.22566 R5 5.10729 0.00064 -0.00151 0.00000 -0.00158 5.10571 R6 5.14348 -0.00003 -0.00098 -0.00460 -0.00607 5.13741 R7 5.10908 0.00042 -0.00162 -0.00234 -0.00403 5.10505 R8 5.10915 0.00038 -0.00226 0.00057 -0.00176 5.10739 R9 5.14519 -0.00023 -0.00118 -0.00540 -0.00708 5.13810 R10 5.09920 0.00034 -0.00202 -0.00167 -0.00375 5.09545 R11 5.14913 -0.00004 -0.00102 -0.00537 -0.00690 5.14223 R12 5.09571 0.00067 -0.00226 0.00338 0.00105 5.09676 R13 5.10457 0.00050 -0.00232 0.00298 0.00059 5.10516 R14 5.03556 0.00146 -0.00609 0.04260 0.03648 5.07204 R15 5.05676 0.00042 -0.00314 0.00817 0.00506 5.06182 R16 5.28196 0.00022 -0.00273 -0.00443 -0.00716 5.27480 R17 5.03936 0.00165 -0.00311 0.03332 0.03016 5.06952 R18 5.27253 0.00032 -0.00140 -0.00972 -0.01111 5.26141 R19 5.04286 0.00114 -0.00491 0.02399 0.01912 5.06198 R20 5.05344 0.00108 -0.00421 0.03389 0.02962 5.08306 R21 5.27018 0.00004 -0.00175 -0.01019 -0.01192 5.25826 R22 5.05915 0.00070 -0.00608 0.02711 0.02107 5.08021 R23 5.06576 0.00092 -0.00288 0.01255 0.00970 5.07545 R24 5.30287 -0.00068 -0.00394 -0.00551 -0.00946 5.29341 R25 5.05052 0.00047 -0.00754 0.03994 0.03236 5.08288 R26 5.04951 0.00055 -0.00745 0.04054 0.03301 5.08253 R27 5.29759 -0.00051 -0.00402 -0.00444 -0.00847 5.28912 R28 5.06287 0.00050 -0.00237 0.00176 -0.00060 5.06226 R29 5.06726 0.00012 -0.00257 0.00033 -0.00221 5.06505 R30 5.28370 0.00023 -0.00242 -0.00392 -0.00633 5.27737 R31 5.04114 0.00178 -0.00574 0.04485 0.03906 5.08020 R32 5.02201 0.00192 -0.00362 0.01894 0.01560 5.03761 R33 5.02120 0.00216 -0.00312 0.01847 0.01563 5.03683 R34 5.01370 0.00213 -0.00400 0.02037 0.01662 5.03031 R35 5.01991 0.00224 -0.00397 0.02188 0.01816 5.03807 R36 5.02483 0.00179 -0.00384 0.01973 0.01617 5.04100 R37 5.02337 0.00178 -0.00361 0.01800 0.01467 5.03804 R38 3.52338 0.00803 0.01128 -0.00953 0.00175 3.52512 R39 2.49876 -0.03504 -0.01019 -0.02754 -0.03774 2.46102 R40 2.83995 -0.00905 -0.01078 0.00981 -0.00097 2.83897 R41 2.75663 -0.00157 -0.00274 0.01211 0.00937 2.76600 R42 2.60328 -0.00252 0.00054 -0.00657 -0.00603 2.59725 R43 2.34435 0.00005 -0.00161 0.00306 0.00145 2.34580 R44 2.58875 0.00125 0.00128 -0.00550 -0.00422 2.58453 R45 2.34944 -0.01528 -0.00288 -0.00685 -0.00973 2.33971 R46 1.85158 0.00737 0.00400 0.00474 0.00875 1.86032 R47 1.85131 0.00522 0.00502 -0.00118 0.00384 1.85515 A1 1.84311 0.00103 0.00264 0.00706 0.00972 1.85283 A2 1.44376 0.00052 -0.00128 0.00470 0.00343 1.44719 A3 1.74630 -0.00061 -0.00134 0.00242 0.00109 1.74739 A4 2.03485 -0.00020 -0.00105 -0.00028 -0.00136 2.03349 A5 2.09810 -0.00040 0.00040 -0.00437 -0.00399 2.09411 A6 2.08756 0.00028 0.00061 -0.00051 0.00002 2.08758 A7 2.22375 -0.00020 0.00046 -0.00481 -0.00456 2.21919 A8 1.83997 0.00028 -0.00057 0.00644 0.00629 1.84626 A9 2.21206 -0.00011 0.00012 -0.00179 -0.00189 2.21016 A10 2.22306 -0.00013 0.00042 -0.00448 -0.00428 2.21878 A11 1.83076 0.00011 -0.00065 0.00535 0.00511 1.83587 A12 2.22081 -0.00001 0.00021 -0.00107 -0.00107 2.21974 A13 2.22575 -0.00023 0.00044 -0.00475 -0.00451 2.22125 A14 2.21795 -0.00022 0.00044 -0.00493 -0.00470 2.21325 A15 1.83334 0.00041 -0.00087 0.00910 0.00863 1.84197 A16 2.33509 -0.00143 0.00279 -0.02960 -0.02690 2.30819 A17 1.72629 -0.00008 -0.00141 0.01110 0.00967 1.73596 A18 2.11988 0.00136 -0.00124 0.01766 0.01651 2.13639 A19 1.73476 -0.00018 -0.00173 0.00952 0.00774 1.74250 A20 2.31017 -0.00104 0.00297 -0.02784 -0.02491 2.28526 A21 2.13567 0.00108 -0.00137 0.01804 0.01673 2.15241 A22 1.72586 0.00010 -0.00089 0.00802 0.00710 1.73296 A23 2.30580 -0.00129 0.00163 -0.02442 -0.02286 2.28295 A24 2.15503 0.00111 -0.00055 0.01660 0.01614 2.17116 A25 2.12314 0.00147 -0.00059 0.01634 0.01583 2.13896 A26 2.34164 -0.00097 0.00409 -0.03147 -0.02739 2.31425 A27 1.71914 -0.00061 -0.00351 0.01370 0.01011 1.72925 A28 1.72195 -0.00042 -0.00371 0.01624 0.01245 1.73440 A29 2.33272 -0.00121 0.00448 -0.03483 -0.03038 2.30234 A30 2.11448 0.00147 -0.00100 0.01826 0.01732 2.13180 A31 2.11351 0.00142 -0.00110 0.01802 0.01700 2.13051 A32 2.34607 -0.00174 0.00319 -0.03327 -0.03017 2.31590 A33 1.71670 0.00013 -0.00202 0.01458 0.01255 1.72925 A34 2.53030 -0.00334 0.00478 -0.05270 -0.04785 2.48245 A35 2.54833 -0.00342 0.00537 -0.05613 -0.05077 2.49756 A36 2.53659 -0.00349 0.00508 -0.05551 -0.05047 2.48612 A37 1.95014 0.00190 0.00962 0.01451 0.02413 1.97426 A38 1.41141 0.00646 0.00816 0.02737 0.03509 1.44650 A39 2.29102 -0.00071 -0.00328 0.00263 -0.00106 2.28996 A40 2.57151 -0.00579 -0.00434 -0.02313 -0.02799 2.54352 A41 2.95351 -0.01369 0.00454 -0.08610 -0.08156 2.87195 A42 1.94621 -0.00438 -0.00177 -0.00849 -0.01016 1.93605 A43 2.16265 0.00235 0.00209 -0.00251 -0.00031 2.16233 A44 2.17366 0.00212 -0.00035 0.01107 0.01082 2.18449 A45 1.92470 0.00404 0.00600 0.00454 0.01051 1.93521 A46 2.17217 -0.00347 -0.00333 -0.00988 -0.01323 2.15894 A47 2.18559 -0.00058 -0.00258 0.00435 0.00174 2.18733 A48 1.92670 0.00533 -0.00006 0.02178 0.02173 1.94842 A49 1.95316 0.00041 -0.00497 0.01509 0.01012 1.96328 A50 1.60066 0.00030 -0.00018 0.00449 0.00401 1.60467 A51 1.64361 -0.00003 -0.00038 0.00229 0.00172 1.64533 A52 1.77961 0.00184 -0.00267 0.03087 0.02821 1.80782 A53 1.35454 0.00009 -0.00054 0.00120 0.00020 1.35474 A54 1.88476 0.00072 -0.00024 0.00493 0.00453 1.88929 A55 1.91754 0.00032 -0.00021 0.00430 0.00391 1.92145 A56 1.92414 -0.00181 0.00125 -0.02518 -0.02379 1.90034 A57 1.65021 -0.00004 0.00008 0.00080 0.00070 1.65090 A58 1.77902 0.00182 -0.00286 0.03102 0.02815 1.80716 A59 1.35128 0.00027 0.00036 -0.00088 -0.00098 1.35030 A60 1.97869 0.00012 -0.00020 0.00090 0.00085 1.97954 A61 1.98901 0.00016 -0.00027 0.00098 0.00081 1.98982 A62 1.97845 0.00003 -0.00014 -0.00037 -0.00042 1.97803 A63 1.66382 -0.00028 -0.00047 0.00370 0.00309 1.66691 A64 1.77604 0.00193 -0.00267 0.03190 0.02927 1.80531 A65 1.35544 0.00031 -0.00204 0.00440 0.00158 1.35702 A66 1.57673 0.00077 -0.00023 0.00914 0.00854 1.58527 A67 1.65793 -0.00031 0.00009 -0.00021 -0.00029 1.65764 A68 1.77040 0.00202 -0.00284 0.03394 0.03113 1.80153 A69 1.35688 0.00011 -0.00159 0.00017 -0.00217 1.35471 A70 1.92849 0.00065 -0.00044 0.00989 0.00935 1.93783 A71 1.88564 0.00051 -0.00138 0.00998 0.00850 1.89414 A72 1.95240 -0.00178 0.00153 -0.02292 -0.02131 1.93108 A73 1.65737 -0.00030 0.00004 -0.00016 -0.00030 1.65707 A74 1.76808 0.00192 -0.00306 0.03398 0.03096 1.79904 A75 1.36027 0.00031 -0.00057 0.00030 -0.00096 1.35932 A76 1.59060 0.00079 -0.00042 0.00790 0.00702 1.59762 A77 1.89455 0.00030 -0.00072 0.00541 0.00454 1.89909 A78 1.89074 0.00054 -0.00093 0.00866 0.00760 1.89833 A79 1.94764 -0.00162 0.00231 -0.02645 -0.02401 1.92363 A80 1.66024 -0.00018 0.00000 0.00169 0.00152 1.66175 A81 1.77242 0.00184 -0.00295 0.03224 0.02934 1.80175 A82 1.35377 0.00050 -0.00098 0.00381 0.00216 1.35593 D1 2.13600 0.00292 -0.01406 0.11841 0.10435 2.24035 D2 -2.12878 0.00284 -0.01551 0.11924 0.10378 -2.02500 D3 -0.05368 0.00322 -0.01498 0.11922 0.10421 0.05053 D4 -2.28398 -0.00031 0.00065 -0.01591 -0.01525 -2.29923 D5 1.89999 0.00126 -0.00059 0.00916 0.00860 1.90859 D6 2.43574 -0.00137 0.00113 -0.02476 -0.02367 2.41207 D7 0.33653 0.00020 -0.00012 0.00030 0.00018 0.33671 D8 -0.33160 -0.00054 0.00113 -0.00994 -0.00882 -0.34042 D9 -2.43082 0.00103 -0.00012 0.01513 0.01503 -2.41579 D10 -2.14165 -0.00171 -0.00205 -0.01180 -0.01387 -2.15552 D11 2.00048 -0.00025 -0.00277 0.00385 0.00112 2.00159 D12 -0.32923 -0.00031 0.00029 -0.00163 -0.00134 -0.33056 D13 -2.47028 0.00115 -0.00043 0.01403 0.01365 -2.45664 D14 2.44049 -0.00128 0.00025 -0.01723 -0.01703 2.42346 D15 0.29944 0.00018 -0.00047 -0.00157 -0.00204 0.29739 D16 -1.83634 -0.00041 0.00238 -0.00407 -0.00170 -1.83804 D17 2.32910 0.00105 0.00057 0.01958 0.02017 2.34927 D18 2.44332 -0.00107 -0.00013 -0.01260 -0.01274 2.43058 D19 0.32557 0.00040 -0.00194 0.01106 0.00913 0.33470 D20 -0.31279 -0.00011 0.00023 0.00266 0.00289 -0.30989 D21 -2.43054 0.00135 -0.00158 0.02631 0.02476 -2.40577 D22 -1.52577 -0.00037 0.00059 -0.01171 -0.01114 -1.53691 D23 -0.16293 -0.00003 0.00086 -0.01131 -0.01103 -0.17397 D24 1.49143 -0.00063 0.00062 -0.01303 -0.01250 1.47893 D25 2.85427 -0.00029 0.00089 -0.01263 -0.01239 2.84187 D26 0.34149 -0.00024 -0.00029 0.00331 0.00283 0.34432 D27 2.63934 0.00008 -0.00095 0.00461 0.00384 2.64318 D28 -2.65029 0.00006 -0.00029 0.00444 0.00399 -2.64630 D29 -0.35244 0.00038 -0.00095 0.00573 0.00501 -0.34743 D30 -1.49827 0.00072 -0.00069 0.01233 0.01175 -1.48652 D31 -2.86533 0.00015 0.00046 0.00652 0.00783 -2.85750 D32 1.52003 0.00045 -0.00063 0.01073 0.01014 1.53017 D33 0.15297 -0.00012 0.00052 0.00493 0.00622 0.15919 D34 1.51940 0.00025 -0.00085 0.01135 0.01054 1.52993 D35 0.15452 0.00011 -0.00015 0.00873 0.00917 0.16368 D36 -1.48913 0.00053 -0.00068 0.01284 0.01228 -1.47686 D37 -2.85401 0.00039 0.00003 0.01022 0.01091 -2.84311 D38 -0.33611 0.00017 -0.00015 -0.00180 -0.00177 -0.33789 D39 -2.63913 -0.00021 0.00057 -0.00375 -0.00338 -2.64251 D40 2.64372 -0.00016 -0.00041 -0.00326 -0.00354 2.64019 D41 0.34070 -0.00054 0.00031 -0.00520 -0.00514 0.33556 D42 1.50235 -0.00058 0.00112 -0.01345 -0.01246 1.48990 D43 2.87199 -0.00021 -0.00119 -0.00655 -0.00868 2.86331 D44 -1.50641 -0.00029 0.00127 -0.01161 -0.01039 -1.51679 D45 -0.13677 0.00008 -0.00104 -0.00471 -0.00661 -0.14338 D46 -2.65418 0.00011 0.00062 0.00146 0.00192 -2.65226 D47 -0.35621 0.00047 -0.00007 0.00337 0.00354 -0.35267 D48 0.35049 -0.00026 0.00070 -0.00423 -0.00374 0.34675 D49 2.64846 0.00010 0.00001 -0.00232 -0.00211 2.64635 D50 1.52969 0.00026 -0.00116 0.01061 0.00946 1.53915 D51 0.15998 0.00010 0.00058 0.00886 0.01036 0.17035 D52 -1.49891 0.00059 -0.00129 0.01600 0.01481 -1.48409 D53 -2.86861 0.00044 0.00045 0.01424 0.01572 -2.85289 D54 -1.52128 -0.00044 0.00066 -0.00988 -0.00922 -1.53050 D55 -0.14833 -0.00009 -0.00007 -0.00796 -0.00886 -0.15720 D56 1.50799 -0.00077 0.00079 -0.01522 -0.01453 1.49345 D57 2.88093 -0.00042 0.00006 -0.01330 -0.01418 2.86676 D58 -0.90561 -0.00119 0.00389 -0.04054 -0.03672 -0.94233 D59 1.74549 -0.00096 0.00337 -0.03283 -0.02970 1.71579 D60 0.76187 0.00032 -0.00189 0.01660 0.01453 0.77640 D61 2.84428 0.00019 -0.00211 0.01470 0.01226 2.85653 D62 -1.80265 0.00059 -0.00162 0.01310 0.01159 -1.79106 D63 0.27976 0.00046 -0.00183 0.01120 0.00932 0.28908 D64 -2.23869 0.00016 0.00060 -0.00245 -0.00205 -2.24074 D65 -0.48068 0.00211 -0.00248 0.03044 0.02780 -0.45288 D66 0.49287 -0.00061 0.00168 -0.01320 -0.01181 0.48106 D67 2.25088 0.00133 -0.00140 0.01969 0.01805 2.26892 D68 -1.72287 0.00065 -0.00178 0.02233 0.02073 -1.70215 D69 0.93487 0.00078 -0.00296 0.03071 0.02779 0.96266 D70 2.23075 0.00001 -0.00082 0.00411 0.00349 2.23424 D71 0.46399 -0.00188 0.00212 -0.02749 -0.02519 0.43880 D72 -0.49174 0.00062 -0.00145 0.01341 0.01223 -0.47951 D73 -2.25850 -0.00126 0.00149 -0.01819 -0.01645 -2.27495 D74 -0.76445 -0.00040 0.00273 -0.01923 -0.01642 -0.78087 D75 -2.84912 -0.00014 0.00283 -0.01548 -0.01235 -2.86147 D76 1.80271 -0.00070 0.00167 -0.01529 -0.01380 1.78891 D77 -0.28196 -0.00044 0.00176 -0.01154 -0.00973 -0.29169 D78 1.73271 -0.00046 0.00287 -0.02443 -0.02173 1.71098 D79 -0.94396 -0.00075 0.00284 -0.03271 -0.02991 -0.97386 D80 -2.24441 -0.00005 0.00018 -0.00319 -0.00323 -2.24764 D81 -0.47554 0.00184 -0.00249 0.02798 0.02531 -0.45023 D82 0.48703 -0.00063 0.00101 -0.01039 -0.00962 0.47741 D83 2.25590 0.00126 -0.00166 0.02079 0.01892 2.27482 D84 0.78012 0.00057 -0.00155 0.01935 0.01770 0.79783 D85 2.87520 0.00034 -0.00122 0.01280 0.01131 2.88651 D86 -1.80161 0.00067 -0.00173 0.01510 0.01350 -1.78811 D87 0.29346 0.00043 -0.00141 0.00855 0.00711 0.30057 D88 1.78584 -0.00037 0.00216 -0.01640 -0.01438 1.77146 D89 -0.28934 -0.00034 0.00182 -0.00962 -0.00780 -0.29713 D90 -0.78351 -0.00003 0.00347 -0.01906 -0.01546 -0.79897 D91 -2.85869 -0.00001 0.00313 -0.01228 -0.00887 -2.86756 D92 -0.48970 0.00042 -0.00182 0.01267 0.01118 -0.47852 D93 -2.25077 -0.00164 0.00092 -0.01949 -0.01828 -2.26904 D94 2.24826 -0.00017 -0.00073 0.00051 0.00000 2.24826 D95 0.48720 -0.00222 0.00201 -0.03166 -0.02945 0.45775 D96 0.90472 0.00046 -0.00689 0.04287 0.03608 0.94080 D97 -1.75198 0.00021 -0.00589 0.03646 0.03083 -1.72116 D98 1.74531 -0.00012 0.00503 -0.03003 -0.02528 1.72003 D99 -0.87777 -0.00035 0.00682 -0.04076 -0.03399 -0.91176 D100 -2.23693 0.00016 0.00143 -0.00589 -0.00469 -2.24162 D101 -0.48036 0.00231 -0.00158 0.02892 0.02716 -0.45320 D102 0.47235 -0.00059 0.00233 -0.01764 -0.01564 0.45672 D103 2.22892 0.00155 -0.00068 0.01718 0.01622 2.24513 D104 0.74802 0.00008 -0.00365 0.01907 0.01527 0.76329 D105 2.84958 -0.00001 -0.00469 0.02316 0.01807 2.86766 D106 -1.78404 0.00046 -0.00153 0.01191 0.01061 -1.77344 D107 0.31752 0.00037 -0.00257 0.01601 0.01340 0.33093 D108 1.81770 -0.00047 0.00163 -0.01045 -0.00901 1.80869 D109 -0.30868 -0.00051 0.00215 -0.01505 -0.01283 -0.32150 D110 -0.72998 -0.00020 0.00232 -0.01608 -0.01360 -0.74358 D111 -2.85635 -0.00024 0.00285 -0.02068 -0.01742 -2.87377 D112 -0.48607 0.00084 -0.00159 0.01609 0.01478 -0.47130 D113 -2.24054 -0.00120 0.00158 -0.01873 -0.01694 -2.25747 D114 2.23965 -0.00010 -0.00052 0.00443 0.00412 2.24377 D115 0.48519 -0.00214 0.00265 -0.03040 -0.02759 0.45760 D116 0.89155 0.00099 -0.00392 0.03852 0.03462 0.92617 D117 -1.74443 0.00075 -0.00314 0.02907 0.02620 -1.71822 D118 0.08701 -0.00111 0.00229 -0.03591 -0.03348 0.05353 D119 -1.51338 -0.00071 0.00222 -0.03195 -0.02930 -1.54268 D120 -0.08326 0.00108 -0.00260 0.03709 0.03434 -0.04891 D121 1.52348 0.00070 -0.00184 0.03105 0.02877 1.55225 D122 -0.13406 0.00140 -0.00205 0.04476 0.04249 -0.09157 D123 1.48421 0.00075 -0.00147 0.03770 0.03563 1.51984 D124 0.13183 -0.00130 0.00182 -0.04326 -0.04119 0.09064 D125 -1.48728 -0.00082 0.00137 -0.03896 -0.03708 -1.52436 D126 -0.14336 0.00170 0.00138 0.04190 0.04299 -0.10037 D127 1.47905 0.00107 0.00109 0.03998 0.04050 1.51955 D128 0.13287 -0.00179 -0.00116 -0.04385 -0.04476 0.08811 D129 -1.48485 -0.00107 -0.00157 -0.03660 -0.03749 -1.52235 D130 -1.49495 0.00000 -0.00105 -0.03857 -0.03878 -1.53373 D131 1.76229 0.00066 -0.00483 -0.07918 -0.08486 1.67743 D132 2.25983 0.00114 -0.01598 0.02837 0.01263 2.27246 D133 -1.04318 0.00158 -0.01027 0.09154 0.08103 -0.96214 D134 -1.66225 0.00089 0.00012 0.09393 0.09387 -1.56838 D135 1.44009 0.00059 0.00583 0.06754 0.07327 1.51336 D136 1.69205 0.00039 -0.00772 0.01159 0.00398 1.69602 D137 -1.48880 0.00010 -0.00200 -0.01479 -0.01662 -1.50542 D138 -1.64849 -0.00237 -0.00826 -0.15770 -0.16590 -1.81439 D139 1.45545 0.00029 0.00195 -0.15578 -0.15389 1.30156 D140 3.09621 0.00175 0.00564 0.02051 0.02620 3.12241 D141 -0.00745 -0.00094 -0.00457 0.01893 0.01430 0.00685 D142 3.08617 -0.00025 0.00349 -0.01110 -0.00768 3.07849 D143 -0.01579 0.00012 -0.00228 0.01593 0.01373 -0.00207 Item Value Threshold Converged? Maximum Force 0.035044 0.000450 NO RMS Force 0.002919 0.000300 NO Maximum Displacement 1.010332 0.001800 NO RMS Displacement 0.137251 0.001200 NO Predicted change in Energy=-5.076478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.601660 0.005780 2.518275 2 48 0 -1.828249 0.323789 -2.934198 3 48 0 2.360251 1.770235 -1.922429 4 48 0 1.461535 -2.684966 -1.964692 5 48 0 -3.902796 -1.544997 0.009118 6 48 0 -3.027134 2.760929 0.045516 7 48 0 0.539723 3.962271 0.914452 8 48 0 3.685803 1.078523 1.863215 9 48 0 2.949665 -2.680780 1.803986 10 48 0 -1.117715 -4.071679 0.832065 11 48 0 -0.955663 4.369540 -2.129653 12 48 0 -2.588983 -3.757447 -2.250242 13 48 0 5.036457 -1.108966 -0.413292 14 16 0 -1.273369 -0.631014 5.320774 15 6 0 -3.108139 -0.610758 5.656903 16 6 0 -2.888519 0.652750 5.883499 17 6 0 -2.946670 2.115268 5.893212 18 6 0 -4.120909 -1.719952 5.687832 19 8 0 -4.673638 -1.909960 4.451334 20 8 0 -1.942676 2.651625 5.122950 21 1 0 -5.297071 -2.671812 4.445600 22 1 0 -1.970785 3.632646 5.099436 23 8 0 -4.359440 -2.404563 6.691501 24 8 0 -3.811348 2.769657 6.497397 25 34 0 -1.852318 5.126275 0.516359 26 34 0 1.657458 4.360286 -1.602457 27 34 0 1.287553 2.022455 2.618856 28 34 0 -2.988053 2.756150 -2.738426 29 34 0 0.833460 -0.229103 -2.954097 30 34 0 4.746332 1.528305 -0.690102 31 34 0 5.048517 -1.150712 2.502146 32 34 0 3.763217 -3.424160 -0.768806 33 34 0 0.368801 -2.612185 2.518545 34 34 0 -0.200795 -4.798452 -1.703684 35 34 0 -3.764475 -4.199809 0.378906 36 34 0 -3.127215 0.526611 1.519682 37 34 0 -3.845392 -1.466599 -2.780496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.597778 0.000000 3 Cd 5.621928 4.545263 0.000000 4 Cd 5.620844 4.562371 4.545140 0.000000 5 Cd 4.426993 4.056996 7.344889 5.828508 0.000000 6 Cd 4.425868 4.031832 5.820498 7.338042 4.394213 7 Cd 4.419143 5.801547 4.020850 7.302395 7.133414 8 Cd 4.467911 7.347759 4.070215 5.810688 8.240592 9 Cd 4.509958 7.369280 5.834819 4.051849 7.174104 10 Cd 4.442441 5.831786 7.335629 4.049365 3.849420 11 Cd 6.385214 4.216254 4.218366 7.458962 6.945623 12 Cd 6.391407 4.207494 7.426820 4.199816 3.424288 13 Cd 6.451753 7.451976 4.210626 4.203652 8.959843 14 S 2.951389 8.328511 8.451815 8.048381 5.996910 15 C 4.063685 8.736047 9.644620 9.125403 5.779425 16 C 4.119833 8.887304 9.472638 9.573789 6.353519 17 C 4.619438 9.076532 9.453396 10.208878 6.995304 18 C 5.040769 9.152735 10.587866 9.521348 5.685593 19 O 4.897731 8.223865 10.180584 8.911025 4.523348 20 O 3.947550 8.387464 8.302373 9.502764 6.899636 21 H 5.738551 8.687219 10.904961 9.315083 4.784986 22 H 4.657366 8.689542 8.457721 10.079433 7.513454 23 O 6.111176 10.320121 11.695425 10.435135 6.752897 24 O 5.811585 9.943336 10.487180 11.364998 7.792456 25 Se 5.638376 5.913611 5.912396 8.840403 6.997687 26 Se 6.406698 5.496999 2.702714 7.057279 8.269581 27 Se 2.765180 6.590151 4.673068 6.572594 6.817416 28 Se 6.394710 2.701824 5.499294 7.071297 5.185135 29 Se 5.662296 2.718599 2.718967 2.721152 5.739716 30 Se 6.419719 7.050670 2.696394 5.492370 9.205515 31 Se 5.767342 8.889201 5.944372 5.930684 9.300357 32 Se 6.451476 7.071106 5.502808 2.697089 7.931215 33 Se 2.792048 6.571102 6.549330 4.615060 5.067805 34 Se 6.408297 5.513631 7.053684 2.701534 5.217611 35 Se 5.680429 5.931995 8.857191 5.924389 2.684008 36 Se 2.765299 4.643867 6.595985 6.596341 2.678598 37 Se 6.384878 2.701477 7.051481 5.505764 2.791306 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.862737 0.000000 8 Cd 7.155280 4.371953 0.000000 9 Cd 8.272033 7.122444 3.831157 0.000000 10 Cd 7.137862 8.203550 7.117699 4.407132 0.000000 11 Cd 3.407342 3.415936 6.951042 8.968395 8.947190 12 Cd 6.924718 8.910563 8.926370 6.947848 3.429867 13 Cd 8.955897 6.906589 3.433928 3.426606 6.942796 14 S 6.512243 6.618250 6.282565 5.865437 5.657818 15 C 6.546946 7.530626 7.962625 7.471743 6.262493 16 C 6.208517 6.884562 7.717881 7.863793 7.139535 17 C 5.883783 6.352512 7.829778 8.630794 8.199914 18 C 7.287686 8.763235 9.132574 8.124067 6.174809 19 O 6.628681 8.612302 9.247142 8.106624 5.515136 20 O 5.193104 5.058809 6.691808 7.961473 8.018420 21 H 7.350377 9.515683 10.071036 8.659495 5.699498 22 H 5.236208 4.891359 6.999547 8.656221 8.848435 23 O 8.522116 9.895082 10.008505 8.796994 6.900800 24 O 6.499372 7.177981 8.974567 9.871508 9.282000 25 Se 2.682675 2.689840 6.990643 9.255654 9.232641 26 Se 5.217198 2.782550 5.186042 7.927816 9.204701 27 Se 5.077790 2.688332 2.685815 5.054408 6.790906 28 Se 2.784221 5.219525 8.278278 9.243928 7.928797 29 Se 5.730807 5.711354 5.749107 5.755728 5.736505 30 Se 7.904889 5.118041 2.801152 5.211994 8.250082 31 Se 9.303338 6.999470 2.689742 2.689557 7.024502 32 Se 9.221025 8.233081 5.216098 2.798882 5.177409 33 Se 6.820455 6.769475 5.005326 2.678835 2.680311 34 Se 8.257853 9.173509 7.897293 5.168528 2.792662 35 Se 7.007617 9.242969 9.250438 7.029792 2.688328 36 Se 2.678687 5.061274 6.843963 6.877256 5.065094 37 Se 5.150522 7.896486 9.206552 8.286405 5.222764 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.290368 0.000000 13 Cd 8.298519 8.278658 0.000000 14 S 8.978604 8.296126 8.539430 0.000000 15 C 9.490362 8.526084 10.170051 1.865415 0.000000 16 C 9.042183 9.257284 10.274165 2.138555 1.302318 17 C 8.568093 10.046520 10.672301 3.266448 2.741010 18 C 10.402584 8.337338 11.020634 3.070667 1.502321 19 O 9.826741 7.257418 10.890001 3.735432 2.364763 20 O 7.518356 9.790703 9.669556 3.356013 3.505218 21 H 10.567044 7.303878 11.525326 4.595755 3.241392 22 H 7.337112 10.440949 10.098243 4.325988 4.428411 23 O 11.631290 9.215182 11.850719 3.814210 2.419479 24 O 9.227164 10.982643 11.877921 4.403447 3.553610 25 Se 2.894480 9.333664 9.337971 7.520901 7.804859 26 Se 2.665787 9.184197 6.537925 9.024076 10.006024 27 Se 5.752318 8.493698 5.749260 4.571606 5.956984 28 Se 2.665378 6.544046 9.205332 8.908632 9.046106 29 Se 5.002817 4.965656 4.989493 8.548318 9.477931 30 Se 6.531284 9.174969 2.667582 8.776679 10.322441 31 Se 9.379601 9.365450 2.915762 6.941253 8.762139 32 Se 9.212029 6.531170 2.666018 8.381637 9.819394 33 Se 8.491433 5.727254 5.713348 3.804504 5.093537 34 Se 9.208873 2.661928 6.535000 8.237776 8.953640 35 Se 9.360343 2.913740 9.361479 6.585132 6.416332 36 Se 5.727250 5.731943 8.547341 4.384647 4.290753 37 Se 6.544818 2.666031 9.198848 8.540730 8.512678 16 17 18 19 20 16 C 0.000000 17 C 1.463706 0.000000 18 C 2.680817 4.016208 0.000000 19 O 3.435874 4.611278 1.367677 0.000000 20 O 2.338494 1.374404 4.916754 5.358850 0.000000 21 H 4.349873 5.525948 1.957687 0.984440 6.328487 22 H 3.215085 1.971007 5.798236 6.200478 0.981706 23 O 3.487640 4.802297 1.238120 2.315534 5.819461 24 O 2.389515 1.241343 4.572506 5.179646 2.322708 25 Se 7.063451 6.258939 8.874765 8.541222 5.229985 26 Se 9.510588 9.078720 11.113376 10.772518 7.817391 27 Se 5.474812 5.353379 7.257801 7.372764 4.135302 28 Se 8.875348 8.655497 9.608365 8.735355 7.931266 29 Se 9.629844 9.902541 10.072305 9.380501 9.013557 30 Se 10.112852 10.142329 11.395489 11.269066 8.932874 31 Se 8.813771 9.278414 9.723734 9.944651 8.378732 32 Se 10.252802 10.958573 10.332083 10.036093 10.207113 33 Se 5.709015 6.688015 5.567581 5.445639 6.311382 34 Se 9.721358 10.632600 8.915098 8.138425 10.253815 35 Se 7.390208 8.423573 5.870387 4.759691 8.530361 36 Se 4.372160 4.656629 4.838175 4.113743 4.347684 37 Se 8.970622 9.427124 8.476595 7.292593 9.112878 21 22 23 24 25 21 H 0.000000 22 H 7.158064 0.000000 23 O 2.448397 6.684925 0.000000 24 O 6.002236 2.467127 5.206787 0.000000 25 Se 9.386981 4.821780 10.056418 6.720436 0.000000 26 Se 11.592881 7.655651 12.278273 9.901797 4.170690 27 Se 8.290381 4.400314 8.250664 6.449821 4.890091 28 Se 9.295406 7.952054 10.836844 9.272455 4.183421 29 Se 9.914926 9.361426 11.168544 10.949773 6.923694 30 Se 12.036875 9.114092 12.364085 11.244331 7.612038 31 Se 10.635880 8.882400 10.374608 10.479911 9.537580 32 Se 10.480690 10.821901 11.075798 12.187498 10.309986 33 Se 5.984915 7.150705 6.309749 7.891080 8.296136 34 Se 8.264885 10.977191 9.669755 11.729028 10.303219 35 Se 4.606694 9.319232 6.589822 9.274244 9.521086 36 Se 4.847595 4.878465 6.071068 5.502448 4.877390 37 Se 7.468358 9.571300 9.532195 10.199329 7.635940 26 27 28 29 30 26 Se 0.000000 27 Se 4.839605 0.000000 28 Se 5.044249 6.893445 0.000000 29 Se 4.854729 6.027729 4.854092 0.000000 30 Se 4.288782 4.812124 8.094686 4.850229 0.000000 31 Se 7.662776 4.922139 10.359228 6.956052 4.178384 32 Se 8.107206 6.875374 9.362440 4.854623 5.049714 33 Se 8.201137 4.725892 8.229413 5.987052 6.826555 34 Se 9.345899 8.211230 8.118590 4.848935 8.095015 35 Se 10.324649 8.322075 7.661981 6.929388 10.314451 36 Se 6.880256 4.789145 4.808503 6.022686 8.238888 37 Se 8.100724 8.226398 4.309108 4.842849 9.335787 31 32 33 34 35 31 Se 0.000000 32 Se 4.185652 0.000000 33 Se 4.902643 4.794584 0.000000 34 Se 7.651815 4.298379 4.788676 0.000000 35 Se 9.564202 7.654085 4.917578 4.170776 0.000000 36 Se 8.403644 8.265822 4.803321 6.878249 4.903724 37 Se 10.349285 8.109863 6.866704 5.054094 4.178373 36 37 36 Se 0.000000 37 Se 4.793766 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.530151 0.125150 2.404854 2 48 0 -1.614726 0.935105 -3.026792 3 48 0 2.776727 1.411966 -1.955735 4 48 0 0.952169 -2.743960 -2.195670 5 48 0 -4.063975 -0.576728 -0.167640 6 48 0 -2.293616 3.438643 0.059804 7 48 0 1.439543 3.814707 0.977865 8 48 0 3.892763 0.289138 1.793981 9 48 0 2.375091 -3.221325 1.567958 10 48 0 -1.886547 -3.671468 0.539065 11 48 0 0.090806 4.663539 -2.043561 12 48 0 -3.231165 -2.916911 -2.524696 13 48 0 4.767023 -2.033764 -0.579130 14 16 0 -1.345651 -0.476268 5.176849 15 6 0 -3.137000 -0.080999 5.515381 16 6 0 -2.655827 1.095738 5.797860 17 6 0 -2.401935 2.535306 5.872819 18 6 0 -4.362575 -0.949692 5.497844 19 8 0 -4.932520 -0.963492 4.254659 20 8 0 -1.300379 2.879058 5.126230 21 1 0 -5.703541 -1.574328 4.215590 22 1 0 -1.119172 3.843682 5.146502 23 8 0 -4.749669 -1.611174 6.470234 24 8 0 -3.112908 3.331531 6.506441 25 34 0 -0.647029 5.477093 0.634451 26 34 0 2.637695 4.075684 -1.519916 27 34 0 1.743545 1.687520 2.593349 28 34 0 -2.232768 3.547527 -2.721621 29 34 0 0.868765 -0.169803 -3.073981 30 34 0 5.046328 0.614406 -0.737805 31 34 0 4.745139 -2.204694 2.331535 32 34 0 3.033939 -4.007374 -1.036228 33 34 0 -0.138229 -2.636760 2.287445 34 34 0 -1.123481 -4.464911 -2.027478 35 34 0 -4.496130 -3.213806 0.083291 36 34 0 -2.878754 1.214388 1.432998 37 34 0 -3.967499 -0.390300 -2.951041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0146100 0.0144046 0.0118185 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4044.7379781226 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14537 LenP2D= 38030. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.37694023 A.U. after 13 cycles Convg = 0.4969D-08 -V/T = 2.1788 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14537 LenP2D= 38030. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 -0.000140316 -0.000897827 -0.001245645 2 48 0.000211669 -0.000182568 -0.000177951 3 48 0.000024119 -0.000224399 -0.000251237 4 48 0.000058239 0.000021659 -0.000172291 5 48 -0.000032029 0.000596889 -0.001445535 6 48 -0.000566515 -0.000998248 -0.001266107 7 48 0.001182086 -0.000416939 -0.000569397 8 48 0.000882634 -0.000022743 -0.001573675 9 48 0.000950537 -0.000604991 -0.001602454 10 48 0.001245629 -0.000585124 -0.001184416 11 48 -0.001373064 0.002755705 0.002978104 12 48 -0.002884483 -0.001907089 0.003520647 13 48 0.001554267 -0.000213927 0.005447810 14 16 0.002802799 0.003661249 0.002008269 15 6 -0.016354632 0.001842668 0.005769312 16 6 0.015072499 -0.006000123 -0.011917952 17 6 -0.008160484 -0.002674749 0.004082386 18 6 0.006172811 0.001019320 0.006067676 19 8 0.000295339 0.001302699 -0.000174448 20 8 0.000941833 -0.004233119 0.001174767 21 1 -0.001341594 -0.001836412 -0.001187470 22 1 -0.000861496 0.003325437 -0.000016628 23 8 0.000434670 0.005102875 -0.005154946 24 8 0.001393558 -0.001093843 -0.000959802 25 34 0.000209108 -0.000044007 0.000246017 26 34 0.000957943 -0.000710976 -0.001140478 27 34 -0.001717255 -0.000145519 0.001858419 28 34 0.000054173 -0.000874477 -0.001427464 29 34 -0.000112831 0.000193708 0.000159884 30 34 -0.000393481 0.000175422 -0.001042449 31 34 -0.001484430 0.000309544 -0.001888203 32 34 -0.000348926 -0.000029281 -0.001256617 33 34 -0.001330219 0.001065804 0.001817055 34 34 0.000913146 0.000324696 -0.001226197 35 34 0.000431974 0.000631186 -0.000002477 36 34 0.000712053 0.000741782 0.002934010 37 34 0.000600669 0.000625719 -0.001180518 ------------------------------------------------------------------- Cartesian Forces: Max 0.016354632 RMS 0.003198303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010268101 RMS 0.001432655 Search for a local minimum. Step number 12 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -6.27D-03 DEPred=-5.08D-03 R= 1.23D+00 SS= 1.41D+00 RLast= 4.52D-01 DXNew= 4.1008D+00 1.3573D+00 Trust test= 1.23D+00 RLast= 4.52D-01 DXMaxT set to 2.44D+00 ITU= 1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00237 0.00243 0.00362 0.00398 Eigenvalues --- 0.00638 0.00819 0.00932 0.00940 0.01175 Eigenvalues --- 0.01200 0.01209 0.01300 0.01413 0.01880 Eigenvalues --- 0.01956 0.02041 0.02071 0.02407 0.02461 Eigenvalues --- 0.02472 0.02557 0.03017 0.03789 0.03886 Eigenvalues --- 0.03894 0.04576 0.04698 0.04773 0.05319 Eigenvalues --- 0.06491 0.06588 0.07175 0.07233 0.07466 Eigenvalues --- 0.07551 0.07723 0.07733 0.07856 0.08034 Eigenvalues --- 0.08069 0.08344 0.08604 0.08749 0.08868 Eigenvalues --- 0.09060 0.09102 0.09120 0.09169 0.09239 Eigenvalues --- 0.09279 0.09345 0.09490 0.09503 0.09610 Eigenvalues --- 0.09629 0.09845 0.09941 0.10138 0.10175 Eigenvalues --- 0.10529 0.10795 0.11008 0.11070 0.11083 Eigenvalues --- 0.11200 0.11297 0.11645 0.11745 0.12094 Eigenvalues --- 0.12129 0.13121 0.13303 0.13471 0.13814 Eigenvalues --- 0.14923 0.15006 0.15526 0.15843 0.15862 Eigenvalues --- 0.15979 0.17500 0.17753 0.18300 0.18427 Eigenvalues --- 0.18596 0.19665 0.19720 0.20835 0.24171 Eigenvalues --- 0.24771 0.24922 0.24992 0.25095 0.25430 Eigenvalues --- 0.26601 0.28739 0.34668 0.40356 0.40961 Eigenvalues --- 0.54206 0.55524 0.65289 0.79620 0.81955 RFO step: Lambda=-8.91871900D-03 EMin= 1.87094477D-03 Quartic linear search produced a step of 0.81381. Iteration 1 RMS(Cart)= 0.21569159 RMS(Int)= 0.01309706 Iteration 2 RMS(Cart)= 0.05563630 RMS(Int)= 0.00190145 Iteration 3 RMS(Cart)= 0.00142738 RMS(Int)= 0.00178427 Iteration 4 RMS(Cart)= 0.00000159 RMS(Int)= 0.00178427 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00178427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.57732 -0.00047 -0.01245 -0.01801 -0.03046 5.54686 R2 5.22543 -0.00125 0.01115 -0.02205 -0.00903 5.21640 R3 5.27621 -0.00110 0.01018 -0.00040 0.01174 5.28795 R4 5.22566 -0.00148 0.00737 -0.01115 -0.00203 5.22363 R5 5.10571 0.00058 -0.00129 0.00205 0.00022 5.10593 R6 5.13741 -0.00023 -0.00494 -0.00844 -0.01620 5.12121 R7 5.10505 0.00051 -0.00328 0.00196 -0.00187 5.10318 R8 5.10739 0.00039 -0.00143 0.00238 0.00046 5.10785 R9 5.13810 -0.00030 -0.00576 -0.00796 -0.01655 5.12155 R10 5.09545 0.00040 -0.00305 0.00001 -0.00360 5.09185 R11 5.14223 -0.00022 -0.00562 -0.00879 -0.01726 5.12497 R12 5.09676 0.00054 0.00085 0.00333 0.00368 5.10044 R13 5.10516 0.00052 0.00048 0.00477 0.00475 5.10991 R14 5.07204 -0.00005 0.02969 0.02239 0.05128 5.12332 R15 5.06182 0.00012 0.00411 -0.00174 0.00258 5.06439 R16 5.27480 -0.00060 -0.00583 -0.02222 -0.02814 5.24667 R17 5.06952 0.00040 0.02454 0.01853 0.04236 5.11188 R18 5.26141 -0.00021 -0.00905 -0.01951 -0.02851 5.23291 R19 5.06198 -0.00002 0.01556 0.00270 0.01856 5.08055 R20 5.08306 0.00007 0.02411 0.02052 0.04398 5.12704 R21 5.25826 -0.00023 -0.00970 -0.01777 -0.02732 5.23094 R22 5.08021 -0.00042 0.01714 0.00610 0.02357 5.10378 R23 5.07545 0.00051 0.00789 0.00659 0.01463 5.09009 R24 5.29341 -0.00139 -0.00770 -0.03016 -0.03800 5.25541 R25 5.08288 -0.00078 0.02633 0.01500 0.04041 5.12329 R26 5.08253 -0.00092 0.02686 0.01471 0.04050 5.12303 R27 5.28912 -0.00137 -0.00690 -0.02711 -0.03409 5.25503 R28 5.06226 0.00033 -0.00049 -0.00173 -0.00210 5.06016 R29 5.06505 -0.00002 -0.00180 -0.00533 -0.00696 5.05809 R30 5.27737 -0.00070 -0.00515 -0.02066 -0.02581 5.25156 R31 5.08020 0.00000 0.03179 0.02404 0.05492 5.13513 R32 5.03761 0.00144 0.01269 0.02761 0.04185 5.07946 R33 5.03683 0.00173 0.01272 0.02954 0.04382 5.08065 R34 5.03031 0.00149 0.01352 0.02838 0.04357 5.07388 R35 5.03807 0.00142 0.01477 0.02895 0.04536 5.08343 R36 5.04100 0.00121 0.01316 0.02992 0.04483 5.08583 R37 5.03804 0.00140 0.01194 0.03021 0.04395 5.08199 R38 3.52512 0.00190 0.00142 0.00208 0.00350 3.52863 R39 2.46102 -0.01027 -0.03071 -0.00090 -0.03161 2.42941 R40 2.83897 -0.00789 -0.00079 -0.01278 -0.01357 2.82540 R41 2.76600 -0.00438 0.00762 0.00162 0.00924 2.77525 R42 2.59725 -0.00094 -0.00491 0.00593 0.00102 2.59827 R43 2.34580 -0.00201 0.00118 0.00017 0.00135 2.34715 R44 2.58453 0.00172 -0.00343 0.00775 0.00432 2.58885 R45 2.33971 -0.00708 -0.00792 -0.00193 -0.00985 2.32986 R46 1.86032 0.00228 0.00712 -0.00411 0.00301 1.86333 R47 1.85515 0.00335 0.00313 -0.00424 -0.00112 1.85404 A1 1.85283 0.00040 0.00791 -0.00789 0.00005 1.85288 A2 1.44719 0.00070 0.00279 0.01458 0.01768 1.46487 A3 1.74739 -0.00099 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2.19107 A22 1.73296 -0.00022 0.00578 -0.01216 -0.00709 1.72587 A23 2.28295 -0.00067 -0.01860 -0.01274 -0.03116 2.25178 A24 2.17116 0.00086 0.01313 0.02248 0.03615 2.20731 A25 2.13896 0.00123 0.01288 0.02388 0.03732 2.17628 A26 2.31425 -0.00004 -0.02229 -0.00537 -0.02711 2.28714 A27 1.72925 -0.00116 0.00823 -0.02255 -0.01551 1.71374 A28 1.73440 -0.00085 0.01013 -0.02162 -0.01256 1.72184 A29 2.30234 -0.00044 -0.02472 -0.01230 -0.03649 2.26585 A30 2.13180 0.00122 0.01410 0.02737 0.04185 2.17365 A31 2.13051 0.00120 0.01383 0.02580 0.04010 2.17060 A32 2.31590 -0.00092 -0.02456 -0.01324 -0.03746 2.27844 A33 1.72925 -0.00035 0.01021 -0.01650 -0.00718 1.72207 A34 2.48245 -0.00237 -0.03894 -0.04956 -0.08880 2.39365 A35 2.49756 -0.00248 -0.04132 -0.05241 -0.09492 2.40264 A36 2.48612 -0.00261 -0.04107 -0.05382 -0.09646 2.38966 A37 1.97426 -0.00565 0.01963 -0.08373 -0.06409 1.91017 A38 1.44650 -0.00462 0.02856 -0.07418 -0.04613 1.40036 A39 2.28996 0.00239 -0.00086 0.02532 0.02396 2.31392 A40 2.54352 0.00223 -0.02278 0.04718 0.02385 2.56737 A41 2.87195 -0.00706 -0.06637 -0.03935 -0.10573 2.76623 A42 1.93605 -0.00021 -0.00827 0.00229 -0.00601 1.93004 A43 2.16233 0.00006 -0.00026 0.00535 0.00507 2.16740 A44 2.18449 0.00017 0.00881 -0.00765 0.00113 2.18561 A45 1.93521 -0.00030 0.00856 -0.00167 0.00614 1.94135 A46 2.15894 -0.00020 -0.01077 0.00123 -0.01029 2.14865 A47 2.18733 0.00055 0.00142 0.00517 0.00584 2.19317 A48 1.94842 0.00206 0.01768 0.01576 0.03344 1.98186 A49 1.96328 -0.00121 0.00823 0.00150 0.00973 1.97301 A50 1.60467 0.00017 0.00326 0.00868 0.01124 1.61591 A51 1.64533 0.00002 0.00140 0.00036 0.00081 1.64614 A52 1.80782 0.00126 0.02296 0.02824 0.05025 1.85806 A53 1.35474 -0.00019 0.00016 -0.01545 -0.01828 1.33646 A54 1.88929 0.00046 0.00369 -0.00161 0.00117 1.89046 A55 1.92145 -0.00008 0.00318 -0.00152 0.00051 1.92197 A56 1.90034 -0.00130 -0.01936 -0.03089 -0.04975 1.85060 A57 1.65090 -0.00004 0.00057 -0.00229 -0.00268 1.64822 A58 1.80716 0.00126 0.02291 0.02944 0.05128 1.85844 A59 1.35030 -0.00014 -0.00079 -0.01940 -0.02304 1.32726 A60 1.97954 0.00004 0.00069 0.00523 0.00692 1.98646 A61 1.98982 0.00004 0.00066 0.00486 0.00620 1.99602 A62 1.97803 -0.00006 -0.00034 0.00290 0.00321 1.98124 A63 1.66691 -0.00027 0.00252 0.00081 0.00266 1.66957 A64 1.80531 0.00143 0.02382 0.03203 0.05448 1.85979 A65 1.35702 -0.00017 0.00129 -0.02432 -0.02757 1.32945 A66 1.58527 0.00044 0.00695 0.01313 0.01933 1.60460 A67 1.65764 -0.00024 -0.00024 -0.00205 -0.00303 1.65461 A68 1.80153 0.00154 0.02533 0.03306 0.05676 1.85829 A69 1.35471 -0.00043 -0.00177 -0.02626 -0.03253 1.32218 A70 1.93783 0.00029 0.00761 0.00395 0.01063 1.94846 A71 1.89414 0.00028 0.00692 0.00219 0.00846 1.90261 A72 1.93108 -0.00141 -0.01735 -0.03315 -0.05001 1.88107 A73 1.65707 -0.00026 -0.00025 -0.00213 -0.00319 1.65388 A74 1.79904 0.00141 0.02520 0.03238 0.05628 1.85532 A75 1.35932 -0.00018 -0.00078 -0.02149 -0.02646 1.33285 A76 1.59762 0.00049 0.00572 0.01072 0.01551 1.61312 A77 1.89909 0.00000 0.00369 0.00018 0.00307 1.90216 A78 1.89833 0.00034 0.00618 0.00210 0.00744 1.90577 A79 1.92363 -0.00118 -0.01954 -0.02963 -0.04870 1.87493 A80 1.66175 -0.00021 0.00123 -0.00063 -0.00017 1.66158 A81 1.80175 0.00134 0.02387 0.03130 0.05399 1.85574 A82 1.35593 -0.00001 0.00176 -0.02102 -0.02335 1.33259 D1 2.24035 0.00197 0.08492 0.15810 0.24297 2.48332 D2 -2.02500 0.00220 0.08446 0.16441 0.24911 -1.77589 D3 0.05053 0.00258 0.08480 0.17144 0.25605 0.30658 D4 -2.29923 0.00030 -0.01241 0.00855 -0.00395 -2.30318 D5 1.90859 0.00164 0.00700 0.04782 0.05494 1.96353 D6 2.41207 -0.00073 -0.01926 -0.00505 -0.02482 2.38725 D7 0.33671 0.00061 0.00015 0.03423 0.03406 0.37077 D8 -0.34042 -0.00082 -0.00718 -0.03385 -0.04099 -0.38142 D9 -2.41579 0.00052 0.01223 0.00543 0.01789 -2.39790 D10 -2.15552 -0.00155 -0.01128 -0.03483 -0.04629 -2.20180 D11 2.00159 -0.00017 0.00091 0.00246 0.00365 2.00525 D12 -0.33056 -0.00076 -0.00109 -0.03660 -0.03761 -0.36817 D13 -2.45664 0.00062 0.01111 0.00069 0.01233 -2.44431 D14 2.42346 -0.00079 -0.01386 -0.00780 -0.02215 2.40131 D15 0.29739 0.00059 -0.00166 0.02949 0.02778 0.32517 D16 -1.83804 -0.00077 -0.00138 -0.02793 -0.02931 -1.86734 D17 2.34927 0.00044 0.01642 0.00658 0.02329 2.37256 D18 2.43058 -0.00043 -0.01037 0.00192 -0.00871 2.42186 D19 0.33470 0.00079 0.00743 0.03643 0.04388 0.37858 D20 -0.30989 -0.00048 0.00236 -0.02749 -0.02490 -0.33480 D21 -2.40577 0.00074 0.02015 0.00702 0.02769 -2.37808 D22 -1.53691 -0.00014 -0.00906 -0.00078 -0.00990 -1.54681 D23 -0.17397 -0.00026 -0.00898 -0.02034 -0.03338 -0.20734 D24 1.47893 -0.00054 -0.01017 -0.01586 -0.02657 1.45236 D25 2.84187 -0.00066 -0.01009 -0.03542 -0.05005 2.79182 D26 0.34432 -0.00012 0.00230 -0.01160 -0.01072 0.33360 D27 2.64318 -0.00013 0.00313 0.00254 0.00717 2.65035 D28 -2.64630 0.00036 0.00325 0.00623 0.00826 -2.63804 D29 -0.34743 0.00034 0.00407 0.02037 0.02615 -0.32128 D30 -1.48652 0.00054 0.00956 0.01257 0.02291 -1.46361 D31 -2.85750 0.00054 0.00637 0.03291 0.04514 -2.81236 D32 1.53017 0.00014 0.00825 -0.00270 0.00580 1.53597 D33 0.15919 0.00013 0.00506 0.01764 0.02803 0.18722 D34 1.52993 0.00006 0.00857 -0.00023 0.00851 1.53845 D35 0.16368 0.00021 0.00746 0.01484 0.02630 0.18998 D36 -1.47686 0.00048 0.00999 0.01492 0.02557 -1.45129 D37 -2.84311 0.00063 0.00887 0.03000 0.04336 -2.79975 D38 -0.33789 0.00013 -0.00144 0.01463 0.01451 -0.32337 D39 -2.64251 0.00010 -0.00275 -0.00036 -0.00466 -2.64718 D40 2.64019 -0.00039 -0.00288 -0.00377 -0.00558 2.63461 D41 0.33556 -0.00042 -0.00418 -0.01877 -0.02475 0.31081 D42 1.48990 -0.00045 -0.01014 -0.01302 -0.02405 1.46585 D43 2.86331 -0.00062 -0.00706 -0.03626 -0.04961 2.81370 D44 -1.51679 -0.00003 -0.00845 0.00239 -0.00641 -1.52321 D45 -0.14338 -0.00019 -0.00538 -0.02084 -0.03198 -0.17536 D46 -2.65226 0.00029 0.00156 0.00046 0.00075 -2.65151 D47 -0.35267 0.00032 0.00288 0.01572 0.02038 -0.33229 D48 0.34675 -0.00024 -0.00304 -0.01876 -0.02339 0.32337 D49 2.64635 -0.00021 -0.00172 -0.00350 -0.00376 2.64259 D50 1.53915 -0.00002 0.00770 0.00076 0.00861 1.54775 D51 0.17035 0.00041 0.00843 0.02686 0.04142 0.21176 D52 -1.48409 0.00044 0.01205 0.01710 0.02999 -1.45410 D53 -2.85289 0.00087 0.01279 0.04320 0.06280 -2.79009 D54 -1.53050 -0.00013 -0.00750 0.00048 -0.00721 -1.53771 D55 -0.15720 -0.00031 -0.00721 -0.02072 -0.03366 -0.19085 D56 1.49345 -0.00059 -0.01183 -0.01571 -0.02839 1.46506 D57 2.86676 -0.00077 -0.01154 -0.03691 -0.05484 2.81192 D58 -0.94233 -0.00029 -0.02988 0.00484 -0.02558 -0.96791 D59 1.71579 0.00002 -0.02417 0.00388 -0.02087 1.69492 D60 0.77640 0.00011 0.01182 0.00500 0.01666 0.79306 D61 2.85653 -0.00017 0.00997 -0.00998 -0.00070 2.85584 D62 -1.79106 0.00025 0.00943 0.01731 0.02769 -1.76337 D63 0.28908 -0.00004 0.00759 0.00233 0.01033 0.29940 D64 -2.24074 0.00015 -0.00167 0.00437 0.00125 -2.23949 D65 -0.45288 0.00157 0.02263 0.03561 0.05588 -0.39700 D66 0.48106 -0.00013 -0.00961 -0.00664 -0.01815 0.46291 D67 2.26892 0.00129 0.01469 0.02461 0.03648 2.30541 D68 -1.70215 -0.00002 0.01687 -0.00166 0.01571 -1.68644 D69 0.96266 0.00017 0.02262 0.00238 0.02536 0.98802 D70 2.23424 -0.00003 0.00284 -0.00069 0.00336 2.23760 D71 0.43880 -0.00133 -0.02050 -0.03076 -0.04947 0.38933 D72 -0.47951 0.00032 0.00995 0.01028 0.02175 -0.45776 D73 -2.27495 -0.00098 -0.01338 -0.01978 -0.03108 -2.30602 D74 -0.78087 -0.00036 -0.01336 -0.01462 -0.02788 -0.80875 D75 -2.86147 0.00012 -0.01005 0.00151 -0.00772 -2.86919 D76 1.78891 -0.00054 -0.01123 -0.02094 -0.03313 1.75578 D77 -0.29169 -0.00005 -0.00792 -0.00481 -0.01297 -0.30466 D78 1.71098 0.00004 -0.01769 -0.00255 -0.02068 1.69029 D79 -0.97386 -0.00016 -0.02434 -0.00389 -0.02872 -1.00258 D80 -2.24764 0.00006 -0.00263 0.00369 -0.00009 -2.24773 D81 -0.45023 0.00134 0.02060 0.03214 0.05096 -0.39927 D82 0.47741 -0.00027 -0.00783 -0.00678 -0.01603 0.46138 D83 2.27482 0.00101 0.01539 0.02167 0.03501 2.30983 D84 0.79783 0.00041 0.01441 0.01256 0.02695 0.82478 D85 2.88651 -0.00016 0.00921 -0.00794 0.00077 2.88728 D86 -1.78811 0.00055 0.01098 0.02165 0.03342 -1.75469 D87 0.30057 -0.00002 0.00578 0.00115 0.00724 0.30781 D88 1.77146 -0.00009 -0.01171 -0.02120 -0.03387 1.73758 D89 -0.29713 0.00018 -0.00634 0.00025 -0.00675 -0.30388 D90 -0.79897 0.00012 -0.01258 -0.00513 -0.01763 -0.81660 D91 -2.86756 0.00039 -0.00722 0.01631 0.00950 -2.85806 D92 -0.47852 -0.00009 0.00910 0.00380 0.01493 -0.46359 D93 -2.26904 -0.00160 -0.01487 -0.02763 -0.03930 -2.30834 D94 2.24826 -0.00016 0.00000 -0.00780 -0.00624 2.24202 D95 0.45775 -0.00167 -0.02397 -0.03923 -0.06047 0.39727 D96 0.94080 -0.00041 0.02936 -0.01254 0.01745 0.95825 D97 -1.72116 -0.00075 0.02509 -0.00935 0.01624 -1.70492 D98 1.72003 0.00084 -0.02057 0.01105 -0.01011 1.70992 D99 -0.91176 0.00062 -0.02766 0.01645 -0.01183 -0.92360 D100 -2.24162 0.00018 -0.00382 0.00523 0.00000 -2.24162 D101 -0.45320 0.00179 0.02210 0.03845 0.05811 -0.39510 D102 0.45672 -0.00018 -0.01272 -0.01276 -0.02754 0.42918 D103 2.24513 0.00142 0.01320 0.02046 0.03056 2.27570 D104 0.76329 -0.00010 0.01243 0.00382 0.01632 0.77961 D105 2.86766 -0.00050 0.01471 -0.01296 0.00084 2.86850 D106 -1.77344 0.00025 0.00863 0.02485 0.03496 -1.73848 D107 0.33093 -0.00014 0.01091 0.00807 0.01948 0.35041 D108 1.80869 -0.00031 -0.00733 -0.02062 -0.02925 1.77944 D109 -0.32150 0.00004 -0.01044 -0.00604 -0.01677 -0.33827 D110 -0.74358 -0.00010 -0.01107 -0.00734 -0.01842 -0.76200 D111 -2.87377 0.00024 -0.01417 0.00724 -0.00594 -2.87971 D112 -0.47130 0.00038 0.01203 0.01015 0.02397 -0.44733 D113 -2.25747 -0.00111 -0.01378 -0.02253 -0.03368 -2.29115 D114 2.24377 -0.00012 0.00335 -0.00323 0.00142 2.24520 D115 0.45760 -0.00161 -0.02246 -0.03591 -0.05622 0.40138 D116 0.92617 0.00010 0.02817 -0.00495 0.02375 0.94991 D117 -1.71822 -0.00017 0.02132 -0.00438 0.01762 -1.70061 D118 0.05353 -0.00112 -0.02725 -0.08043 -0.10669 -0.05316 D119 -1.54268 -0.00083 -0.02385 -0.07113 -0.09145 -1.63413 D120 -0.04891 0.00115 0.02795 0.08297 0.11000 0.06109 D121 1.55225 0.00080 0.02341 0.06964 0.08924 1.64149 D122 -0.09157 0.00159 0.03458 0.10316 0.13626 0.04470 D123 1.51984 0.00098 0.02900 0.08947 0.11369 1.63353 D124 0.09064 -0.00150 -0.03352 -0.10176 -0.13359 -0.04295 D125 -1.52436 -0.00100 -0.03018 -0.08984 -0.11548 -1.63984 D126 -0.10037 0.00183 0.03499 0.10997 0.14307 0.04271 D127 1.51955 0.00122 0.03296 0.09868 0.12673 1.64628 D128 0.08811 -0.00193 -0.03643 -0.11261 -0.14740 -0.05929 D129 -1.52235 -0.00127 -0.03051 -0.09756 -0.12274 -1.64509 D130 -1.53373 0.00108 -0.03156 0.03394 0.00289 -1.53084 D131 1.67743 0.00102 -0.06906 0.05073 -0.01885 1.65858 D132 2.27246 0.00173 0.01028 0.18594 0.19653 2.46899 D133 -0.96214 0.00169 0.06594 0.15906 0.22469 -0.73745 D134 -1.56838 0.00013 0.07639 0.01206 0.08853 -1.47984 D135 1.51336 0.00101 0.05963 0.09512 0.15464 1.66800 D136 1.69602 0.00036 0.00324 0.04922 0.05257 1.74859 D137 -1.50542 0.00125 -0.01352 0.13228 0.11868 -1.38675 D138 -1.81439 -0.00152 -0.13501 -0.10218 -0.23717 -2.05156 D139 1.30156 -0.00074 -0.12524 -0.10279 -0.22804 1.07352 D140 3.12241 0.00005 0.02132 -0.03489 -0.01356 3.10885 D141 0.00685 -0.00074 0.01164 -0.03450 -0.02287 -0.01602 D142 3.07849 0.00008 -0.00625 0.00627 0.00021 3.07870 D143 -0.00207 -0.00079 0.01117 -0.07826 -0.06727 -0.06934 Item Value Threshold Converged? Maximum Force 0.010268 0.000450 NO RMS Force 0.001433 0.000300 NO Maximum Displacement 1.339382 0.001800 NO RMS Displacement 0.258502 0.001200 NO Predicted change in Energy=-8.337499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.484767 0.138996 2.627417 2 48 0 -1.877937 0.418108 -2.825657 3 48 0 2.397990 1.690719 -1.978340 4 48 0 1.310374 -2.711630 -1.929836 5 48 0 -3.933237 -1.266126 0.223876 6 48 0 -2.885990 2.931714 0.139421 7 48 0 0.806534 4.000705 0.889756 8 48 0 3.810096 1.039198 1.770517 9 48 0 2.899315 -2.751170 1.778021 10 48 0 -1.182115 -3.949254 0.992098 11 48 0 -0.853082 4.532843 -2.007585 12 48 0 -2.893403 -3.673291 -1.907884 13 48 0 5.059613 -1.284938 -0.335802 14 16 0 -1.150253 -0.389468 5.436985 15 6 0 -2.988464 -0.675873 5.597126 16 6 0 -2.955599 0.603425 5.719840 17 6 0 -3.373534 2.002393 5.561731 18 6 0 -3.821192 -1.917542 5.613245 19 8 0 -4.121944 -2.329728 4.341849 20 8 0 -2.423132 2.715583 4.869945 21 1 0 -4.623348 -3.178197 4.310981 22 1 0 -2.679556 3.650324 4.717987 23 8 0 -4.181867 -2.473074 6.653127 24 8 0 -4.448154 2.461488 5.982602 25 34 0 -1.575256 5.259146 0.566680 26 34 0 1.804692 4.310079 -1.673507 27 34 0 1.485157 2.072503 2.654934 28 34 0 -2.904265 2.909832 -2.629568 29 34 0 0.747933 -0.246578 -2.910766 30 34 0 4.801691 1.351883 -0.808855 31 34 0 5.084281 -1.270448 2.396776 32 34 0 3.625122 -3.512601 -0.796177 33 34 0 0.373957 -2.524220 2.638986 34 34 0 -0.449483 -4.733097 -1.571437 35 34 0 -3.879448 -3.940991 0.662626 36 34 0 -3.020670 0.761252 1.720257 37 34 0 -3.954299 -1.286786 -2.552383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.635144 0.000000 3 Cd 5.650765 4.541039 0.000000 4 Cd 5.667200 4.556652 4.534969 0.000000 5 Cd 4.432079 4.044818 7.326468 5.850078 0.000000 6 Cd 4.444690 4.015729 5.826271 7.330664 4.327322 7 Cd 4.427158 5.817704 4.011826 7.297904 7.116764 8 Cd 4.471073 7.339229 4.058627 5.831803 8.225924 9 Cd 4.530623 7.352571 5.838832 4.034167 7.162715 10 Cd 4.458066 5.842369 7.310948 4.035085 3.918931 11 Cd 6.397249 4.318636 4.318332 7.561017 6.935043 12 Cd 6.395625 4.314282 7.535012 4.312425 3.379364 13 Cd 6.445805 7.565008 4.317025 4.316618 9.010269 14 S 2.935271 8.333844 8.479638 8.106613 5.974113 15 C 3.968838 8.565824 9.591784 8.903902 5.487514 16 C 3.985446 8.615174 9.439550 9.365130 5.886987 17 C 4.519670 8.665740 9.500543 10.014219 6.284041 18 C 4.927093 8.969201 10.456096 9.157599 5.429751 19 O 4.718361 7.997457 9.930676 8.306020 4.257295 20 O 3.927466 8.049716 8.437570 9.467351 6.302410 21 H 5.564711 8.449988 10.609482 8.624068 4.564724 22 H 4.638642 8.245992 8.629156 10.029335 6.777922 23 O 6.057871 10.174202 11.624712 10.192590 6.546282 24 O 5.688556 9.400364 10.528076 11.069258 6.879184 25 Se 5.625988 5.919056 5.915868 8.837009 6.946709 26 Se 6.413852 5.480570 2.702955 7.043752 8.223013 27 Se 2.760400 6.639601 4.737748 6.628620 6.812891 28 Se 6.416182 2.701941 5.479438 7.060710 5.161351 29 Se 5.686800 2.710027 2.710208 2.712018 5.725279 30 Se 6.420724 7.039663 2.694491 5.473393 9.177116 31 Se 5.749263 8.865523 5.926745 5.919371 9.275621 32 Se 6.476600 7.060661 5.475209 2.699037 7.950846 33 Se 2.798260 6.602321 6.571311 4.667562 5.095829 34 Se 6.431867 5.490761 7.038401 2.704048 5.232551 35 Se 5.659554 5.930928 8.837256 5.930130 2.711143 36 Se 2.764226 4.699886 6.626116 6.643947 2.679962 37 Se 6.395377 2.700486 7.038938 5.489492 2.776416 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.916692 0.000000 8 Cd 7.147004 4.309020 0.000000 9 Cd 8.273447 7.124364 3.898264 0.000000 10 Cd 7.139886 8.195551 7.100195 4.325639 0.000000 11 Cd 3.362435 3.381136 6.944411 9.025970 9.002907 12 Cd 6.915028 8.966969 8.981931 6.927610 3.378543 13 Cd 9.007697 6.894106 3.376311 3.359311 6.915278 14 S 6.489007 6.616640 6.331598 5.946818 5.694745 15 C 6.543067 7.644064 7.987792 7.318357 5.931628 16 C 6.047053 7.001777 7.846126 7.814810 6.798800 17 C 5.522932 6.579785 8.179584 8.732780 7.817031 18 C 7.372424 8.874280 9.041318 7.782614 5.696278 19 O 6.846222 8.733912 8.993257 7.486581 4.741972 20 O 4.758026 5.284335 7.160298 8.232486 7.810114 21 H 7.599431 9.629384 9.765417 7.949132 4.842686 22 H 4.639211 5.189503 7.590860 8.985895 8.595241 23 O 8.562675 10.000520 10.002371 8.601578 6.574563 24 O 6.066649 7.477835 9.378874 9.941609 8.756127 25 Se 2.705090 2.713112 6.946885 9.254960 9.226602 26 Se 5.214317 2.768095 5.155735 7.935519 9.178401 27 Se 5.115953 2.700805 2.693559 5.102611 6.792711 28 Se 2.769136 5.229309 8.242734 9.227964 7.945397 29 Se 5.710567 5.699721 5.739727 5.734644 5.715527 30 Se 7.905411 5.085550 2.781041 5.210183 8.194597 31 Se 9.288651 6.953797 2.711127 2.710991 6.958221 32 Se 9.208644 8.199792 5.228863 2.780840 5.147633 33 Se 6.829517 6.769164 5.025857 2.677723 2.676625 34 Se 8.222709 9.160478 7.914042 5.134331 2.779005 35 Se 6.963819 9.223912 9.228152 6.972188 2.717393 36 Se 2.688510 5.082448 6.836604 6.883797 5.108755 37 Se 5.116917 7.903886 9.186049 8.238255 5.228488 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.456565 0.000000 13 Cd 8.461761 8.451398 0.000000 14 S 8.929674 8.232202 8.525806 0.000000 15 C 9.461618 8.082000 10.017092 1.867269 0.000000 16 C 8.920427 8.745075 10.221562 2.079692 1.285589 17 C 8.369612 9.393565 10.803028 3.267956 2.706037 18 C 10.416055 7.778870 10.707943 3.082205 1.495138 19 O 9.904325 6.509504 10.357268 3.714145 2.365530 20 O 7.284773 9.326190 9.954669 3.403394 3.514308 21 H 10.658299 6.473956 10.905813 4.594266 3.254019 22 H 7.024825 9.878423 10.478183 4.379000 4.425414 23 O 11.626333 8.740227 11.647393 3.874416 2.401933 24 O 9.003230 10.114966 12.014806 4.393381 3.481712 25 Se 2.770541 9.362127 9.362745 7.470431 7.907401 26 Se 2.687935 9.266133 6.609703 9.020894 10.034747 27 Se 5.767124 8.544311 5.744010 4.554831 6.018583 28 Se 2.688565 6.622571 9.288746 8.889950 8.974567 29 Se 5.120727 5.099751 5.128276 8.562037 9.302106 30 Se 6.597872 9.256063 2.691306 8.801616 10.287608 31 Se 9.398343 9.378016 2.732727 6.992025 8.704307 32 Se 9.287142 6.614596 2.689274 8.450472 9.626052 33 Se 8.538056 5.715770 5.686876 3.835255 4.844879 34 Se 9.284975 2.684982 6.615643 8.275033 8.619501 35 Se 9.385882 2.766129 9.378608 6.546474 5.983656 36 Se 5.728887 5.731036 8.585176 4.317022 4.134788 37 Se 6.616830 2.690035 9.282449 8.514567 8.229250 16 17 18 19 20 16 C 0.000000 17 C 1.468598 0.000000 18 C 2.667561 3.945749 0.000000 19 O 3.444213 4.562400 1.369962 0.000000 20 O 2.338173 1.374944 4.896213 5.349766 0.000000 21 H 4.366570 5.474022 1.982069 0.986032 6.315856 22 H 3.219240 1.977167 5.753777 6.163033 0.981115 23 O 3.440872 4.677002 1.232906 2.316494 5.761514 24 O 2.397741 1.242058 4.439077 5.074862 2.324496 25 Se 7.080688 6.228224 9.056318 8.850340 5.070177 26 Se 9.542601 9.191741 11.114431 10.742279 7.951961 27 Se 5.592151 5.662267 7.268383 7.325633 4.538122 28 Se 8.662261 8.254759 9.596263 8.805475 7.517442 29 Se 9.430059 9.686463 9.814672 8.980849 8.908957 30 Se 10.166592 10.384692 11.237731 10.941447 9.290130 31 Se 8.899091 9.605367 9.490619 9.468894 8.852472 32 Se 10.134399 10.946202 9.953517 9.370995 10.367092 33 Se 5.509970 6.563258 5.178180 4.811517 6.344795 34 Se 9.376663 10.237138 8.421130 7.364110 10.043383 35 Se 6.861532 7.718872 5.348492 4.023886 8.008268 36 Se 4.003225 4.052390 4.792924 4.199965 3.754596 37 Se 8.544003 8.774670 8.191035 6.974688 8.570554 21 22 23 24 25 21 H 0.000000 22 H 7.111447 0.000000 23 O 2.485508 6.595279 0.000000 24 O 5.884816 2.478008 4.987024 0.000000 25 Se 9.721081 4.587062 10.179709 6.738890 0.000000 26 Se 11.541580 7.835493 12.295645 10.056410 4.164519 27 Se 8.223514 4.908211 8.292344 6.813873 4.886883 28 Se 9.390984 7.388193 10.806312 8.760941 4.183485 29 Se 9.465659 9.226668 10.987642 10.650115 6.913960 30 Se 11.643269 9.581120 12.288848 11.528866 7.604226 31 Se 10.076792 9.480463 10.267635 10.846788 9.504435 32 Se 9.707325 11.021001 10.840749 12.116905 10.288094 33 Se 5.310020 7.195219 6.072189 7.699987 8.287018 34 Se 7.378463 10.715028 9.310310 11.172061 10.280264 35 Se 3.800755 8.689865 6.175139 8.343699 9.484779 36 Se 4.979929 4.177257 6.011859 4.805840 4.863230 37 Se 7.150583 8.880220 9.284422 9.334850 7.631359 26 27 28 29 30 26 Se 0.000000 27 Se 4.883057 0.000000 28 Se 5.004900 6.920557 0.000000 29 Se 4.838457 6.074426 4.835343 0.000000 30 Se 4.298900 4.849384 8.069941 4.837981 0.000000 31 Se 7.646253 4.918908 10.322584 6.929807 4.151210 32 Se 8.079480 6.905289 9.340335 4.839072 5.004766 33 Se 8.206841 4.729153 8.248231 6.010596 6.820309 34 Se 9.320448 8.241434 8.096910 4.832852 8.073620 35 Se 10.288203 8.301228 7.663113 6.915958 10.273361 36 Se 6.884470 4.784922 4.852930 6.055119 8.242244 37 Se 8.078570 8.245524 4.326677 4.829230 9.309663 31 32 33 34 35 31 Se 0.000000 32 Se 4.165494 0.000000 33 Se 4.880344 4.831906 0.000000 34 Se 7.639319 4.323545 4.825438 0.000000 35 Se 9.512492 7.657036 4.899458 4.169309 0.000000 36 Se 8.383061 8.292456 4.812679 6.901749 4.895628 37 Se 10.304871 8.092351 6.871343 5.012290 4.169735 36 37 36 Se 0.000000 37 Se 4.829242 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.525802 0.071359 2.438974 2 48 0 -1.510554 1.154163 -3.002777 3 48 0 2.884522 1.358044 -1.879043 4 48 0 0.860828 -2.676367 -2.319641 5 48 0 -4.054814 -0.302521 -0.216136 6 48 0 -2.113054 3.545722 0.166374 7 48 0 1.674750 3.690972 1.152235 8 48 0 3.903749 0.066280 1.831075 9 48 0 2.188311 -3.409865 1.418576 10 48 0 -2.004519 -3.590424 0.370377 11 48 0 0.339687 4.843770 -1.732335 12 48 0 -3.445713 -2.674478 -2.544851 13 48 0 4.733800 -2.274183 -0.456439 14 16 0 -1.450016 -0.551447 5.154440 15 6 0 -3.312476 -0.434313 5.219337 16 6 0 -3.008099 0.788620 5.473364 17 6 0 -3.100711 2.254012 5.444518 18 6 0 -4.395786 -1.455171 5.078893 19 8 0 -4.706160 -1.671255 3.762165 20 8 0 -1.979574 2.797872 4.863364 21 1 0 -5.378147 -2.380063 3.626950 22 1 0 -2.016572 3.776164 4.798854 23 8 0 -4.927873 -2.009502 6.043081 24 8 0 -4.071382 2.900439 5.871880 25 34 0 -0.352296 5.472970 0.875568 26 34 0 2.861135 4.004343 -1.329022 27 34 0 1.813944 1.506100 2.733787 28 34 0 -1.977456 3.783130 -2.589232 29 34 0 0.907253 -0.068492 -3.062525 30 34 0 5.085383 0.385810 -0.666090 31 34 0 4.604896 -2.516844 2.262439 32 34 0 2.876158 -4.073973 -1.192725 33 34 0 -0.271491 -2.705765 2.208396 34 34 0 -1.315527 -4.278784 -2.232376 35 34 0 -4.611610 -2.950773 -0.051698 36 34 0 -2.808546 1.324005 1.511124 37 34 0 -3.921249 -0.062637 -2.978943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148021 0.0145353 0.0117095 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4070.0679770863 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14604 LenP2D= 38450. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.38327493 A.U. after 15 cycles Convg = 0.5299D-08 -V/T = 2.1786 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14604 LenP2D= 38450. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000393108 -0.001791628 -0.001580044 2 48 0.000510385 -0.000338508 -0.000165923 3 48 -0.000101259 -0.000409009 -0.000245219 4 48 0.000133550 -0.000040444 0.000038489 5 48 0.000326598 0.000016664 -0.000885670 6 48 -0.000178738 -0.001377449 -0.000755643 7 48 0.000774353 -0.001229881 0.000394658 8 48 -0.000337308 0.000101347 -0.001285769 9 48 0.000188405 -0.000553011 -0.001562423 10 48 0.000571371 -0.000158260 -0.001507671 11 48 0.001092190 -0.000107313 -0.003385169 12 48 0.000882184 -0.000132652 -0.004015415 13 48 0.001082658 0.000010975 -0.005776938 14 16 0.005948157 0.006530548 0.001750243 15 6 -0.016635966 -0.024015723 0.000497086 16 6 0.011477445 0.020246300 -0.008083489 17 6 -0.005671658 -0.001725239 0.004562774 18 6 -0.002461564 0.006125192 0.001113224 19 8 0.003912359 0.001329198 -0.000833832 20 8 0.002231762 -0.004502829 0.003020254 21 1 -0.000161146 -0.000006385 0.000184272 22 1 -0.002308498 0.003029197 -0.000120437 23 8 0.000571187 -0.001812051 0.000407842 24 8 0.004009226 -0.002560231 -0.002080640 25 34 -0.001411396 0.000710662 0.005228704 26 34 0.000351721 -0.000051839 -0.000258496 27 34 -0.000781310 0.000786695 0.000730705 28 34 -0.000373081 -0.000148447 -0.000298339 29 34 -0.000017929 0.000246045 -0.000495803 30 34 -0.000038150 0.000531215 -0.000162541 31 34 -0.001034844 0.000290319 0.007497593 32 34 -0.000496918 -0.000397763 -0.000324885 33 34 -0.000821386 0.000461693 0.001425338 34 34 0.000188467 0.000032996 -0.000094290 35 34 -0.001290722 0.000093996 0.005939704 36 34 -0.000387688 0.000733040 0.001228607 37 34 -0.000135566 0.000082581 -0.000100859 ------------------------------------------------------------------- Cartesian Forces: Max 0.024015723 RMS 0.004198094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014399091 RMS 0.002035293 Search for a local minimum. Step number 13 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -6.33D-03 DEPred=-8.34D-03 R= 7.60D-01 SS= 1.41D+00 RLast= 9.12D-01 DXNew= 4.1008D+00 2.7366D+00 Trust test= 7.60D-01 RLast= 9.12D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.00237 0.00242 0.00350 0.00418 Eigenvalues --- 0.00634 0.00974 0.00988 0.01049 0.01293 Eigenvalues --- 0.01302 0.01326 0.01338 0.01479 0.01825 Eigenvalues --- 0.01954 0.02068 0.02100 0.02459 0.02554 Eigenvalues --- 0.02598 0.02799 0.03062 0.03838 0.03853 Eigenvalues --- 0.03918 0.04616 0.04716 0.04829 0.06272 Eigenvalues --- 0.06528 0.06734 0.07157 0.07209 0.07543 Eigenvalues --- 0.07646 0.07682 0.07703 0.07745 0.08024 Eigenvalues --- 0.08046 0.08303 0.08611 0.08813 0.08957 Eigenvalues --- 0.08998 0.09068 0.09095 0.09148 0.09158 Eigenvalues --- 0.09251 0.09389 0.09495 0.09594 0.09624 Eigenvalues --- 0.09763 0.09836 0.10103 0.10138 0.10514 Eigenvalues --- 0.10540 0.10763 0.11030 0.11059 0.11068 Eigenvalues --- 0.11279 0.11312 0.11690 0.11729 0.12019 Eigenvalues --- 0.12153 0.12948 0.13136 0.13653 0.13727 Eigenvalues --- 0.14911 0.14986 0.15408 0.15712 0.15784 Eigenvalues --- 0.15921 0.17418 0.18327 0.18398 0.18432 Eigenvalues --- 0.18787 0.19870 0.19875 0.20763 0.23766 Eigenvalues --- 0.24727 0.24968 0.24981 0.25105 0.25449 Eigenvalues --- 0.26968 0.28661 0.34439 0.40847 0.42293 Eigenvalues --- 0.53919 0.55507 0.67248 0.80109 0.81281 RFO step: Lambda=-8.48344488D-03 EMin= 1.69534632D-03 Quartic linear search produced a step of -0.04421. Iteration 1 RMS(Cart)= 0.15547413 RMS(Int)= 0.00737345 Iteration 2 RMS(Cart)= 0.01950659 RMS(Int)= 0.00035465 Iteration 3 RMS(Cart)= 0.00028265 RMS(Int)= 0.00032449 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00032449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.54686 -0.00029 0.00135 -0.04089 -0.03954 5.50732 R2 5.21640 -0.00031 0.00040 -0.01607 -0.01608 5.20032 R3 5.28795 0.00066 -0.00052 0.00157 0.00062 5.28856 R4 5.22363 0.00042 0.00009 -0.00765 -0.00798 5.21565 R5 5.10593 0.00039 -0.00001 -0.00299 -0.00297 5.10296 R6 5.12121 0.00023 0.00072 -0.01151 -0.01092 5.11029 R7 5.10318 0.00040 0.00008 -0.00364 -0.00350 5.09968 R8 5.10785 0.00023 -0.00002 -0.00486 -0.00483 5.10301 R9 5.12155 0.00044 0.00073 -0.00982 -0.00922 5.11233 R10 5.09185 0.00024 0.00016 -0.00732 -0.00712 5.08473 R11 5.12497 0.00048 0.00076 -0.01005 -0.00943 5.11555 R12 5.10044 0.00002 -0.00016 -0.00438 -0.00451 5.09593 R13 5.10991 0.00021 -0.00021 -0.00264 -0.00283 5.10708 R14 5.12332 -0.00006 -0.00227 0.02462 0.02262 5.14593 R15 5.06439 -0.00010 -0.00011 -0.00462 -0.00474 5.05965 R16 5.24667 0.00240 0.00124 -0.01041 -0.00915 5.23752 R17 5.11188 0.00023 -0.00187 0.02290 0.02125 5.13313 R18 5.23291 0.00185 0.00126 -0.01156 -0.01028 5.22263 R19 5.08055 -0.00129 -0.00082 -0.00609 -0.00693 5.07362 R20 5.12704 0.00036 -0.00194 0.02480 0.02308 5.15011 R21 5.23094 0.00217 0.00121 -0.00812 -0.00690 5.22404 R22 5.10378 -0.00158 -0.00104 -0.00412 -0.00515 5.09863 R23 5.09009 -0.00029 -0.00065 0.00240 0.00177 5.09186 R24 5.25541 0.00329 0.00168 -0.01240 -0.01068 5.24472 R25 5.12329 0.00021 -0.00179 0.01830 0.01676 5.14005 R26 5.12303 0.00031 -0.00179 0.01776 0.01623 5.13926 R27 5.25503 0.00314 0.00151 -0.01085 -0.00931 5.24571 R28 5.06016 0.00023 0.00009 -0.00398 -0.00389 5.05627 R29 5.05809 -0.00020 0.00031 -0.00926 -0.00897 5.04912 R30 5.25156 0.00202 0.00114 -0.01053 -0.00939 5.24217 R31 5.13513 -0.00016 -0.00243 0.02456 0.02238 5.15750 R32 5.07946 -0.00017 -0.00185 0.01335 0.01151 5.09097 R33 5.08065 0.00019 -0.00194 0.01731 0.01538 5.09603 R34 5.07388 -0.00019 -0.00193 0.01398 0.01203 5.08591 R35 5.08343 -0.00028 -0.00201 0.01421 0.01219 5.09562 R36 5.08583 -0.00030 -0.00198 0.01386 0.01186 5.09769 R37 5.08199 -0.00001 -0.00194 0.01547 0.01349 5.09548 R38 3.52863 0.00547 -0.00015 0.01080 0.01065 3.53927 R39 2.42941 0.01440 0.00140 0.00793 0.00932 2.43874 R40 2.82540 -0.00570 0.00060 -0.02995 -0.02935 2.79605 R41 2.77525 -0.00557 -0.00041 -0.01349 -0.01390 2.76135 R42 2.59827 -0.00228 -0.00005 -0.00278 -0.00283 2.59544 R43 2.34715 -0.00512 -0.00006 -0.00513 -0.00519 2.34196 R44 2.58885 -0.00061 -0.00019 0.00297 0.00278 2.59163 R45 2.32986 0.00099 0.00044 -0.00533 -0.00489 2.32496 R46 1.86333 0.00008 -0.00013 0.00230 0.00216 1.86549 R47 1.85404 0.00351 0.00005 0.00518 0.00523 1.85927 A1 1.85288 0.00048 0.00000 0.00099 0.00077 1.85366 A2 1.46487 0.00117 -0.00078 0.02656 0.02571 1.49058 A3 1.71799 -0.00162 0.00130 -0.02892 -0.02772 1.69026 A4 2.03488 0.00039 -0.00006 0.00179 0.00169 2.03656 A5 2.09472 0.00020 -0.00003 0.00073 0.00076 2.09548 A6 2.09109 -0.00058 -0.00016 -0.00113 -0.00121 2.08988 A7 2.20995 -0.00001 0.00041 -0.00659 -0.00634 2.20361 A8 1.85751 -0.00019 -0.00050 0.00792 0.00769 1.86520 A9 2.20600 0.00024 0.00018 -0.00235 -0.00230 2.20370 A10 2.21164 0.00006 0.00032 -0.00388 -0.00371 2.20792 A11 1.84287 -0.00025 -0.00031 0.00422 0.00421 1.84707 A12 2.21750 0.00025 0.00010 -0.00137 -0.00144 2.21607 A13 2.21370 0.00002 0.00033 -0.00532 -0.00510 2.20860 A14 2.20491 0.00009 0.00037 -0.00523 -0.00500 2.19991 A15 1.85525 -0.00005 -0.00059 0.00961 0.00926 1.86452 A16 2.27740 -0.00208 0.00136 -0.03325 -0.03258 2.24482 A17 1.72605 0.00241 0.00044 0.02017 0.02116 1.74721 A18 2.17310 -0.00025 -0.00162 0.01964 0.01802 2.19112 A19 1.73953 0.00241 0.00013 0.02272 0.02333 1.76286 A20 2.24721 -0.00240 0.00168 -0.04057 -0.03943 2.20778 A21 2.19107 0.00008 -0.00171 0.02297 0.02125 2.21231 A22 1.72587 0.00226 0.00031 0.01902 0.01977 1.74564 A23 2.25178 -0.00211 0.00138 -0.03382 -0.03304 2.21874 A24 2.20731 -0.00007 -0.00160 0.02031 0.01876 2.22607 A25 2.17628 -0.00045 -0.00165 0.02111 0.01954 2.19582 A26 2.28714 -0.00281 0.00120 -0.03334 -0.03295 2.25419 A27 1.71374 0.00332 0.00069 0.02083 0.02206 1.73580 A28 1.72184 0.00347 0.00056 0.02307 0.02419 1.74604 A29 2.26585 -0.00302 0.00161 -0.04072 -0.03978 2.22607 A30 2.17365 -0.00037 -0.00185 0.02401 0.02217 2.19582 A31 2.17060 -0.00002 -0.00177 0.02429 0.02254 2.19314 A32 2.27844 -0.00257 0.00166 -0.03968 -0.03867 2.23977 A33 1.72207 0.00274 0.00032 0.02214 0.02296 1.74504 A34 2.39365 0.00094 0.00393 -0.05092 -0.04677 2.34688 A35 2.40264 0.00094 0.00420 -0.05493 -0.05047 2.35217 A36 2.38966 0.00163 0.00426 -0.05278 -0.04826 2.34140 A37 1.91017 -0.01262 0.00283 -0.07856 -0.07573 1.83444 A38 1.40036 -0.00739 0.00204 -0.03407 -0.03219 1.36817 A39 2.31392 0.00378 -0.00106 0.02151 0.02029 2.33421 A40 2.56737 0.00363 -0.00105 0.01436 0.01314 2.58051 A41 2.76623 -0.00095 0.00467 -0.08610 -0.08143 2.68480 A42 1.93004 0.00060 0.00027 -0.00062 -0.00043 1.92961 A43 2.16740 -0.00098 -0.00022 -0.00027 -0.00057 2.16683 A44 2.18561 0.00041 -0.00005 0.00124 0.00111 2.18672 A45 1.94135 -0.00588 -0.00027 -0.00857 -0.01031 1.93104 A46 2.14865 0.00385 0.00045 0.00212 0.00111 2.14975 A47 2.19317 0.00204 -0.00026 0.00701 0.00526 2.19843 A48 1.98186 -0.00033 -0.00148 0.01451 0.01304 1.99490 A49 1.97301 -0.00270 -0.00043 -0.01219 -0.01262 1.96039 A50 1.61591 0.00061 -0.00050 -0.00119 -0.00252 1.61339 A51 1.64614 0.00000 -0.00004 0.00234 0.00222 1.64836 A52 1.85806 -0.00054 -0.00222 0.02949 0.02741 1.88547 A53 1.33646 0.00074 0.00081 0.00893 0.00998 1.34645 A54 1.89046 0.00001 -0.00005 -0.00215 -0.00254 1.88791 A55 1.92197 0.00010 -0.00002 -0.00472 -0.00506 1.91690 A56 1.85060 0.00035 0.00220 -0.02462 -0.02225 1.82834 A57 1.64822 -0.00011 0.00012 -0.00103 -0.00099 1.64724 A58 1.85844 -0.00053 -0.00227 0.03087 0.02874 1.88719 A59 1.32726 0.00064 0.00102 0.00534 0.00658 1.33384 A60 1.98646 0.00007 -0.00031 0.00041 0.00005 1.98651 A61 1.99602 -0.00015 -0.00027 -0.00134 -0.00173 1.99429 A62 1.98124 0.00001 -0.00014 -0.00227 -0.00249 1.97875 A63 1.66957 -0.00001 -0.00012 0.00083 0.00059 1.67016 A64 1.85979 -0.00108 -0.00241 0.02986 0.02765 1.88744 A65 1.32945 0.00115 0.00122 0.01001 0.01164 1.34109 A66 1.60460 0.00086 -0.00085 -0.00004 -0.00188 1.60272 A67 1.65461 -0.00009 0.00013 -0.00231 -0.00229 1.65231 A68 1.85829 -0.00084 -0.00251 0.03223 0.02989 1.88818 A69 1.32218 0.00100 0.00144 0.00713 0.00897 1.33116 A70 1.94846 0.00012 -0.00047 0.00284 0.00209 1.95055 A71 1.90261 0.00068 -0.00037 0.00449 0.00377 1.90637 A72 1.88107 0.00002 0.00221 -0.02756 -0.02511 1.85597 A73 1.65388 -0.00016 0.00014 -0.00232 -0.00227 1.65160 A74 1.85532 -0.00049 -0.00249 0.03340 0.03110 1.88642 A75 1.33285 0.00060 0.00117 0.00536 0.00679 1.33965 A76 1.61312 0.00048 -0.00069 -0.00150 -0.00312 1.61001 A77 1.90216 0.00036 -0.00014 0.00028 -0.00015 1.90201 A78 1.90577 0.00013 -0.00033 0.00365 0.00303 1.90880 A79 1.87493 0.00012 0.00215 -0.02418 -0.02178 1.85315 A80 1.66158 -0.00011 0.00001 0.00005 -0.00001 1.66156 A81 1.85574 -0.00062 -0.00239 0.03152 0.02929 1.88504 A82 1.33259 0.00084 0.00103 0.00729 0.00856 1.34114 D1 2.48332 -0.00110 -0.01074 0.11334 0.10263 2.58595 D2 -1.77589 -0.00037 -0.01101 0.12241 0.11156 -1.66433 D3 0.30658 -0.00076 -0.01132 0.12532 0.11382 0.42039 D4 -2.30318 0.00171 0.00017 0.01633 0.01656 -2.28661 D5 1.96353 0.00122 -0.00243 0.04952 0.04710 2.01062 D6 2.38725 -0.00001 0.00110 -0.01548 -0.01420 2.37305 D7 0.37077 -0.00049 -0.00151 0.01772 0.01633 0.38710 D8 -0.38142 0.00010 0.00181 -0.01921 -0.01749 -0.39890 D9 -2.39790 -0.00038 -0.00079 0.01398 0.01305 -2.38485 D10 -2.20180 -0.00065 0.00205 -0.03409 -0.03208 -2.23389 D11 2.00525 -0.00118 -0.00016 -0.00459 -0.00474 2.00051 D12 -0.36817 0.00047 0.00166 -0.01992 -0.01843 -0.38660 D13 -2.44431 -0.00006 -0.00054 0.00957 0.00892 -2.43539 D14 2.40131 0.00053 0.00098 -0.01578 -0.01472 2.38659 D15 0.32517 0.00000 -0.00123 0.01372 0.01263 0.33780 D16 -1.86734 -0.00006 0.00130 -0.02383 -0.02247 -1.88982 D17 2.37256 -0.00048 -0.00103 0.00297 0.00200 2.37456 D18 2.42186 0.00040 0.00039 -0.00510 -0.00457 2.41729 D19 0.37858 -0.00002 -0.00194 0.02170 0.01990 0.39848 D20 -0.33480 0.00030 0.00110 -0.00959 -0.00859 -0.34339 D21 -2.37808 -0.00011 -0.00122 0.01720 0.01588 -2.36220 D22 -1.54681 -0.00030 0.00044 -0.01098 -0.01053 -1.55734 D23 -0.20734 0.00033 0.00148 -0.00540 -0.00374 -0.21108 D24 1.45236 0.00001 0.00117 -0.01838 -0.01726 1.43509 D25 2.79182 0.00064 0.00221 -0.01280 -0.01047 2.78135 D26 0.33360 0.00032 0.00047 0.00295 0.00354 0.33713 D27 2.65035 0.00025 -0.00032 -0.00141 -0.00190 2.64845 D28 -2.63804 -0.00002 -0.00037 0.01110 0.01087 -2.62716 D29 -0.32128 -0.00009 -0.00116 0.00675 0.00544 -0.31584 D30 -1.46361 -0.00005 -0.00101 0.01441 0.01353 -1.45008 D31 -2.81236 -0.00088 -0.00200 0.00595 0.00384 -2.80852 D32 1.53597 0.00024 -0.00026 0.00659 0.00638 1.54235 D33 0.18722 -0.00059 -0.00124 -0.00188 -0.00331 0.18391 D34 1.53845 0.00029 -0.00038 0.00899 0.00865 1.54710 D35 0.18998 -0.00047 -0.00116 -0.00131 -0.00274 0.18724 D36 -1.45129 -0.00010 -0.00113 0.01591 0.01486 -1.43642 D37 -2.79975 -0.00086 -0.00192 0.00561 0.00346 -2.79629 D38 -0.32337 -0.00024 -0.00064 0.00049 -0.00028 -0.32365 D39 -2.64718 -0.00009 0.00021 0.00438 0.00475 -2.64242 D40 2.63461 0.00018 0.00025 -0.00750 -0.00738 2.62723 D41 0.31081 0.00033 0.00109 -0.00361 -0.00234 0.30846 D42 1.46585 -0.00003 0.00106 -0.01483 -0.01385 1.45200 D43 2.81370 0.00112 0.00219 -0.00312 -0.00055 2.81314 D44 -1.52321 -0.00040 0.00028 -0.00759 -0.00734 -1.53055 D45 -0.17536 0.00076 0.00141 0.00412 0.00595 -0.16941 D46 -2.65151 -0.00031 -0.00003 0.00354 0.00363 -2.64788 D47 -0.33229 -0.00036 -0.00090 0.00046 -0.00058 -0.33287 D48 0.32337 0.00021 0.00103 -0.00392 -0.00278 0.32059 D49 2.64259 0.00016 0.00017 -0.00699 -0.00699 2.63560 D50 1.54775 0.00032 -0.00038 0.01001 0.00959 1.55735 D51 0.21176 -0.00069 -0.00183 0.00272 0.00052 0.21229 D52 -1.45410 -0.00013 -0.00133 0.01718 0.01589 -1.43822 D53 -2.79009 -0.00113 -0.00278 0.00989 0.00682 -2.78328 D54 -1.53771 -0.00019 0.00032 -0.00908 -0.00875 -1.54645 D55 -0.19085 0.00038 0.00149 -0.00352 -0.00185 -0.19270 D56 1.46506 0.00024 0.00126 -0.01622 -0.01502 1.45004 D57 2.81192 0.00081 0.00242 -0.01066 -0.00813 2.80379 D58 -0.96791 -0.00344 0.00113 -0.06119 -0.05986 -1.02777 D59 1.69492 -0.00295 0.00092 -0.03695 -0.03638 1.65853 D60 0.79306 0.00128 -0.00074 0.03318 0.03184 0.82490 D61 2.85584 0.00169 0.00003 0.02415 0.02337 2.87920 D62 -1.76337 0.00029 -0.00122 0.00909 0.00766 -1.75571 D63 0.29940 0.00070 -0.00046 0.00007 -0.00081 0.29859 D64 -2.23949 0.00005 -0.00006 -0.00858 -0.00870 -2.24819 D65 -0.39700 -0.00053 -0.00247 0.02406 0.02164 -0.37536 D66 0.46291 -0.00026 0.00080 -0.00632 -0.00541 0.45750 D67 2.30541 -0.00084 -0.00161 0.02632 0.02492 2.33033 D68 -1.68644 0.00254 -0.00069 0.03221 0.03178 -1.65466 D69 0.98802 0.00309 -0.00112 0.05445 0.05298 1.04100 D70 2.23760 -0.00003 -0.00015 0.01032 0.01031 2.24791 D71 0.38933 0.00048 0.00219 -0.02179 -0.01956 0.36978 D72 -0.45776 0.00039 -0.00096 0.01265 0.01162 -0.44613 D73 -2.30602 0.00090 0.00137 -0.01946 -0.01824 -2.32427 D74 -0.80875 -0.00119 0.00123 -0.03608 -0.03426 -0.84301 D75 -2.86919 -0.00175 0.00034 -0.02480 -0.02360 -2.89279 D76 1.75578 -0.00025 0.00146 -0.01552 -0.01394 1.74184 D77 -0.30466 -0.00081 0.00057 -0.00424 -0.00328 -0.30794 D78 1.69029 -0.00277 0.00091 -0.03696 -0.03635 1.65394 D79 -1.00258 -0.00324 0.00127 -0.05860 -0.05714 -1.05971 D80 -2.24773 0.00019 0.00000 -0.00664 -0.00672 -2.25444 D81 -0.39927 -0.00037 -0.00225 0.02325 0.02104 -0.37824 D82 0.46138 -0.00013 0.00071 -0.00547 -0.00472 0.45665 D83 2.30983 -0.00068 -0.00155 0.02441 0.02303 2.33286 D84 0.82478 0.00116 -0.00119 0.03603 0.03422 0.85900 D85 2.88728 0.00147 -0.00003 0.01640 0.01564 2.90291 D86 -1.75469 0.00029 -0.00148 0.01531 0.01360 -1.74109 D87 0.30781 0.00060 -0.00032 -0.00433 -0.00499 0.30282 D88 1.73758 -0.00036 0.00150 -0.01216 -0.01032 1.72726 D89 -0.30388 -0.00062 0.00030 0.00650 0.00722 -0.29666 D90 -0.81660 -0.00154 0.00078 -0.04204 -0.04051 -0.85711 D91 -2.85806 -0.00180 -0.00042 -0.02337 -0.02297 -2.88103 D92 -0.46359 0.00024 -0.00066 0.00104 0.00021 -0.46338 D93 -2.30834 0.00131 0.00174 -0.02988 -0.02849 -2.33683 D94 2.24202 -0.00030 0.00028 0.00703 0.00745 2.24947 D95 0.39727 0.00077 0.00267 -0.02389 -0.02124 0.37603 D96 0.95825 0.00438 -0.00077 0.06623 0.06522 1.02347 D97 -1.70492 0.00387 -0.00072 0.03694 0.03657 -1.66835 D98 1.70992 -0.00363 0.00045 -0.03382 -0.03370 1.67622 D99 -0.92360 -0.00422 0.00052 -0.05949 -0.05860 -0.98219 D100 -2.24162 -0.00004 0.00000 -0.01095 -0.01110 -2.25271 D101 -0.39510 -0.00087 -0.00257 0.02297 0.02036 -0.37474 D102 0.42918 -0.00065 0.00122 -0.01317 -0.01182 0.41736 D103 2.27570 -0.00149 -0.00135 0.02075 0.01963 2.29533 D104 0.77961 0.00151 -0.00072 0.03898 0.03760 0.81720 D105 2.86850 0.00243 -0.00004 0.02857 0.02759 2.89609 D106 -1.73848 0.00018 -0.00155 0.01518 0.01347 -1.72501 D107 0.35041 0.00110 -0.00086 0.00477 0.00347 0.35388 D108 1.77944 -0.00046 0.00129 -0.01389 -0.01243 1.76701 D109 -0.33827 -0.00101 0.00074 -0.00345 -0.00229 -0.34056 D110 -0.76200 -0.00173 0.00081 -0.03909 -0.03758 -0.79958 D111 -2.87971 -0.00228 0.00026 -0.02865 -0.02744 -2.90715 D112 -0.44733 0.00046 -0.00106 0.01144 0.01028 -0.43705 D113 -2.29115 0.00091 0.00149 -0.02356 -0.02230 -2.31345 D114 2.24520 0.00009 -0.00006 0.01121 0.01133 2.25653 D115 0.40138 0.00054 0.00249 -0.02379 -0.02125 0.38012 D116 0.94991 0.00346 -0.00105 0.06168 0.06024 1.01016 D117 -1.70061 0.00270 -0.00078 0.03491 0.03445 -1.66616 D118 -0.05316 0.00144 0.00472 0.00110 0.00582 -0.04734 D119 -1.63413 0.00109 0.00404 0.00294 0.00668 -1.62744 D120 0.06109 -0.00137 -0.00486 0.00209 -0.00273 0.05835 D121 1.64149 -0.00118 -0.00395 -0.00502 -0.00874 1.63275 D122 0.04470 -0.00150 -0.00602 0.00792 0.00190 0.04659 D123 1.63353 -0.00139 -0.00503 -0.00094 -0.00576 1.62777 D124 -0.04295 0.00162 0.00591 -0.00526 0.00064 -0.04231 D125 -1.63984 0.00134 0.00511 0.00001 0.00483 -1.63501 D126 0.04271 -0.00238 -0.00633 -0.00463 -0.01088 0.03182 D127 1.64628 -0.00181 -0.00560 -0.00790 -0.01307 1.63321 D128 -0.05929 0.00233 0.00652 0.00132 0.00775 -0.05154 D129 -1.64509 0.00192 0.00543 0.00975 0.01479 -1.63030 D130 -1.53084 -0.00490 -0.00013 -0.13550 -0.13575 -1.66659 D131 1.65858 -0.00512 0.00083 -0.16348 -0.16252 1.49606 D132 2.46899 0.00025 -0.00869 0.11448 0.10595 2.57494 D133 -0.73745 0.00042 -0.00993 0.15230 0.14221 -0.59524 D134 -1.47984 0.00210 -0.00391 0.15314 0.14922 -1.33062 D135 1.66800 -0.00063 -0.00684 0.05913 0.05249 1.72049 D136 1.74859 0.00207 -0.00232 0.10366 0.10114 1.84974 D137 -1.38675 -0.00066 -0.00525 0.00965 0.00441 -1.38234 D138 -2.05156 -0.00395 0.01049 -0.24012 -0.22963 -2.28119 D139 1.07352 -0.00234 0.01008 -0.21744 -0.20737 0.86615 D140 3.10885 0.00053 0.00060 -0.00866 -0.00806 3.10079 D141 -0.01602 -0.00108 0.00101 -0.03161 -0.03061 -0.04663 D142 3.07870 -0.00129 -0.00001 -0.05907 -0.05915 3.01955 D143 -0.06934 0.00153 0.00297 0.03783 0.04088 -0.02846 Item Value Threshold Converged? Maximum Force 0.014399 0.000450 NO RMS Force 0.002035 0.000300 NO Maximum Displacement 0.931692 0.001800 NO RMS Displacement 0.165251 0.001200 NO Predicted change in Energy=-5.737296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.432403 0.195008 2.678800 2 48 0 -1.916332 0.382941 -2.779525 3 48 0 2.383116 1.606399 -2.032147 4 48 0 1.237657 -2.766906 -1.891565 5 48 0 -3.930505 -1.192083 0.348184 6 48 0 -2.839673 2.949984 0.157749 7 48 0 0.890421 3.981216 0.835479 8 48 0 3.838520 1.015027 1.703688 9 48 0 2.876033 -2.770981 1.784353 10 48 0 -1.194090 -3.909257 1.106930 11 48 0 -0.837560 4.552643 -2.040932 12 48 0 -3.022669 -3.710746 -1.745207 13 48 0 5.087528 -1.382137 -0.361240 14 16 0 -1.119011 -0.216193 5.481102 15 6 0 -2.943531 -0.639141 5.479598 16 6 0 -2.971404 0.630333 5.710055 17 6 0 -3.556903 1.966348 5.623550 18 6 0 -3.701721 -1.897842 5.306243 19 8 0 -3.731983 -2.265984 3.985493 20 8 0 -2.617906 2.878469 5.208002 21 1 0 -4.130318 -3.153998 3.820328 22 1 0 -2.994183 3.781737 5.105301 23 8 0 -4.142115 -2.553773 6.249371 24 8 0 -4.737168 2.227704 5.896611 25 34 0 -1.500065 5.269921 0.607003 26 34 0 1.822145 4.233305 -1.754981 27 34 0 1.557373 2.095701 2.646457 28 34 0 -2.889220 2.895910 -2.604974 29 34 0 0.692775 -0.316809 -2.905540 30 34 0 4.793555 1.246341 -0.891919 31 34 0 5.070380 -1.299202 2.428423 32 34 0 3.563431 -3.565761 -0.784984 33 34 0 0.386102 -2.480894 2.719913 34 34 0 -0.553883 -4.743746 -1.459983 35 34 0 -3.916449 -3.854152 0.921353 36 34 0 -2.971803 0.836851 1.808688 37 34 0 -4.002380 -1.291052 -2.420689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.659566 0.000000 3 Cd 5.666762 4.532182 0.000000 4 Cd 5.696514 4.545070 4.523012 0.000000 5 Cd 4.426343 4.039822 7.304744 5.848628 0.000000 6 Cd 4.443033 4.008721 5.820514 7.314858 4.287528 7 Cd 4.413963 5.821829 4.011380 7.286597 7.088145 8 Cd 4.456911 7.322366 4.052701 5.830382 8.189412 9 Cd 4.532424 7.330960 5.828387 4.024508 7.133334 10 Cd 4.460486 5.835164 7.285099 4.026081 3.930229 11 Cd 6.436537 4.369861 4.364995 7.609510 6.948098 12 Cd 6.444861 4.364868 7.587943 4.366078 3.398546 13 Cd 6.496065 7.616932 4.363155 4.368179 9.047890 14 S 2.914346 8.320616 8.487381 8.149616 5.933271 15 C 3.853056 8.385280 9.478499 8.737492 5.254643 16 C 3.978007 8.558466 9.463893 9.329633 5.743756 17 C 4.644534 8.706912 9.696550 10.092990 6.159931 18 C 4.687421 8.588902 10.156619 8.772752 5.013261 19 O 4.318698 7.488582 9.412851 7.712850 3.797721 20 O 4.286520 8.397646 8.890902 9.855937 6.473804 21 H 5.117959 7.808312 9.966828 7.847976 3.993097 22 H 5.031426 8.653557 9.197315 10.476132 6.945915 23 O 5.836672 9.751891 11.334426 9.760237 6.059950 24 O 5.746057 9.307826 10.674721 11.013645 6.567396 25 Se 5.584531 5.960237 5.955300 8.850342 6.908800 26 Se 6.406969 5.463625 2.700397 7.025898 8.182366 27 Se 2.751888 6.666442 4.776044 6.658890 6.797675 28 Se 6.422546 2.700369 5.457884 7.043264 5.149476 29 Se 5.719514 2.704250 2.705328 2.707031 5.720799 30 Se 6.416072 7.023610 2.690721 5.454343 9.142921 31 Se 5.707536 8.875048 5.963271 5.958710 9.238766 32 Se 6.489058 7.042602 5.449752 2.696648 7.942134 33 Se 2.798587 6.614119 6.578457 4.698157 5.091093 34 Se 6.444809 5.466295 7.019806 2.702549 5.223538 35 Se 5.623424 5.970756 8.844507 5.971551 2.723111 36 Se 2.760002 4.729879 6.634710 6.663220 2.677453 37 Se 6.399837 2.698632 7.022874 5.469562 2.771574 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.928913 0.000000 8 Cd 7.122657 4.271224 0.000000 9 Cd 8.248913 7.101773 3.907268 0.000000 10 Cd 7.117448 8.165686 7.066247 4.280242 0.000000 11 Cd 3.378042 3.403849 6.957200 9.058645 9.035480 12 Cd 6.929650 9.007691 9.016857 6.937985 3.393787 13 Cd 9.048598 6.914723 3.401521 3.379818 6.928245 14 S 6.428331 6.575551 6.353099 6.012759 5.725185 15 C 6.419866 7.590437 7.936623 7.215740 5.733623 16 C 6.018823 7.064248 7.910374 7.821290 6.704884 17 C 5.599727 6.838421 8.423930 8.863655 7.778526 18 C 7.124011 8.697058 8.849770 7.512185 5.288500 19 O 6.531015 8.385506 8.560618 6.983259 4.174610 20 O 5.055626 5.713438 7.578791 8.591916 8.057249 21 H 7.234559 9.221085 9.239226 7.306220 4.068708 22 H 5.019358 5.775926 8.118589 9.403522 8.853174 23 O 8.312374 9.866242 9.853431 8.320935 6.080534 24 O 6.087423 7.769145 9.622557 9.992915 8.553172 25 Se 2.716337 2.725323 6.914284 9.229978 9.197872 26 Se 5.199807 2.764443 5.136680 7.918181 9.142731 27 Se 5.124205 2.698079 2.694494 5.115337 6.782345 28 Se 2.763696 5.224968 8.207605 9.198804 7.934860 29 Se 5.703846 5.701518 5.737114 5.725790 5.706650 30 Se 7.891158 5.069310 2.775388 5.194054 8.150305 31 Se 9.261775 6.920430 2.719996 2.719580 6.913921 32 Se 9.183867 8.168705 5.220420 2.775912 5.131406 33 Se 6.816505 6.750132 5.017306 2.675664 2.671880 34 Se 8.187513 9.136745 7.903510 5.116819 2.774036 35 Se 6.931003 9.192735 9.190239 6.932232 2.729234 36 Se 2.684844 5.074539 6.813462 6.871261 5.116470 37 Se 5.097707 7.895502 9.154682 8.196654 5.213981 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.552529 0.000000 13 Cd 8.552756 8.550619 0.000000 14 S 8.910780 8.249567 8.603110 0.000000 15 C 9.378065 7.851040 9.958179 1.872902 0.000000 16 C 8.945144 8.627196 10.288684 2.049484 1.290524 17 C 8.533934 9.317369 11.034321 3.275224 2.680582 18 C 10.187893 7.312365 10.470779 3.086894 1.479606 19 O 9.549301 5.952426 9.872135 3.642268 2.345341 20 O 7.649806 9.587946 10.418394 3.449377 3.543074 21 H 10.226873 5.701932 10.275879 4.522924 3.238232 22 H 7.504263 10.152219 11.039144 4.431810 4.436984 23 O 11.408346 8.155061 11.413116 3.897907 2.386414 24 O 9.144226 9.828636 12.194929 4.385926 3.407321 25 Se 2.822225 9.407635 9.411894 7.348435 7.793766 26 Se 2.694025 9.304852 6.643676 8.989401 9.939393 27 Se 5.808948 8.601065 5.796860 4.532450 5.980317 28 Se 2.696705 6.663701 9.325478 8.843271 8.823822 29 Se 5.176972 5.164272 5.188664 8.580702 9.145335 30 Se 6.630333 9.294847 2.697579 8.815489 10.198715 31 Se 9.440497 9.419776 2.790948 6.985722 8.600472 32 Se 9.319582 6.657309 2.696414 8.509330 9.494769 33 Se 8.581004 5.750613 5.727493 3.875358 4.700465 34 Se 9.318842 2.691346 6.658316 8.306429 8.409280 35 Se 9.430212 2.816016 9.424835 6.469291 5.662197 36 Se 5.760354 5.771776 8.636279 4.245982 3.956631 37 Se 6.656507 2.696485 9.320733 8.479826 7.997543 16 17 18 19 20 16 C 0.000000 17 C 1.461242 0.000000 18 C 2.662348 3.879900 0.000000 19 O 3.455611 4.541642 1.371432 0.000000 20 O 2.330479 1.373448 4.898720 5.403804 0.000000 21 H 4.385807 5.458787 1.992377 0.987177 6.372102 22 H 3.208986 1.969993 5.727007 6.194614 0.983883 23 O 3.435107 4.600611 1.230318 2.318658 5.737327 24 O 2.388372 1.239312 4.294278 4.985580 2.321410 25 Se 7.052074 6.349009 8.849123 8.554853 5.304508 26 Se 9.575295 9.408293 10.861167 10.297676 8.368559 27 Se 5.660632 5.919091 7.119054 6.985313 4.960565 28 Se 8.618543 8.307736 9.285880 8.413658 7.817705 29 Se 9.410194 9.798874 9.446938 8.418081 9.327378 30 Se 10.210784 10.616021 10.976011 10.431221 9.736665 31 Se 8.897331 9.762308 9.251485 8.991147 9.180890 32 Se 10.124070 11.062219 9.626392 8.813054 10.754205 33 Se 5.467497 6.614858 4.872304 4.313525 6.628531 34 Se 9.280871 10.208816 7.986856 6.774424 10.335394 35 Se 6.628377 7.491205 4.806300 3.456191 8.086394 36 Se 3.906829 4.021352 4.499358 3.865739 3.981053 37 Se 8.418054 8.690160 7.756551 6.485582 8.803330 21 22 23 24 25 21 H 0.000000 22 H 7.144674 0.000000 23 O 2.502131 6.539521 0.000000 24 O 5.800167 2.465600 4.831258 0.000000 25 Se 9.391810 4.968075 10.001347 6.907523 0.000000 26 Se 11.004005 8.394307 12.070894 10.275889 4.206022 27 Se 7.828610 5.441075 8.190407 7.085350 4.856230 28 Se 8.912139 7.761703 10.472259 8.725730 4.228767 29 Se 8.749238 9.724470 10.592099 10.650666 6.953996 30 Se 11.009258 10.151047 12.053427 11.742313 7.618768 31 Se 9.488440 9.900444 10.052047 10.984325 9.467930 32 Se 8.976203 11.475342 10.482448 12.128805 10.278419 33 Se 4.697023 7.505794 5.741701 7.649196 8.252099 34 Se 6.572661 11.033670 8.780975 10.964509 10.268457 35 Se 2.989986 8.755729 5.489052 7.900364 9.443857 36 Se 4.616896 4.420465 5.708382 4.664987 4.823087 37 Se 6.514387 9.131822 8.762645 9.060853 7.646886 26 27 28 29 30 26 Se 0.000000 27 Se 4.900216 0.000000 28 Se 4.970722 6.927485 0.000000 29 Se 4.827298 6.114933 4.821058 0.000000 30 Se 4.300711 4.869742 8.042430 4.828510 0.000000 31 Se 7.659017 4.890207 10.309670 6.969913 4.192982 32 Se 8.049746 6.917457 9.311405 4.826293 4.967994 33 Se 8.195570 4.724668 8.245737 6.035149 6.809057 34 Se 9.290855 8.252168 8.070263 4.820950 8.049778 35 Se 10.271377 8.266769 7.684629 6.957215 10.255104 36 Se 6.871505 4.774935 4.871032 6.081448 8.231753 37 Se 8.055233 8.249662 4.336328 4.819617 9.281378 31 32 33 34 35 31 Se 0.000000 32 Se 4.211196 0.000000 33 Se 4.839816 4.853521 0.000000 34 Se 7.656168 4.335383 4.845163 0.000000 35 Se 9.463727 7.677458 4.861338 4.215328 0.000000 36 Se 8.344070 8.295747 4.807628 6.904608 4.866747 37 Se 10.287319 8.067920 6.862965 4.973548 4.212613 36 37 36 Se 0.000000 37 Se 4.845379 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.516900 0.075942 2.461842 2 48 0 -1.524373 1.109836 -3.010520 3 48 0 2.856232 1.417259 -1.889600 4 48 0 0.931423 -2.652598 -2.324358 5 48 0 -4.021326 -0.376433 -0.204029 6 48 0 -2.188125 3.483106 0.151262 7 48 0 1.604692 3.717251 1.149292 8 48 0 3.893308 0.174982 1.825990 9 48 0 2.258676 -3.349519 1.410528 10 48 0 -1.886952 -3.624237 0.381563 11 48 0 0.231593 4.901428 -1.731421 12 48 0 -3.427981 -2.787836 -2.524200 13 48 0 4.841019 -2.184957 -0.432965 14 16 0 -1.476917 -0.489598 5.154785 15 6 0 -3.342394 -0.559101 5.003366 16 6 0 -3.157600 0.661727 5.378706 17 6 0 -3.483551 2.085642 5.416801 18 6 0 -4.300369 -1.627450 4.642607 19 8 0 -4.296531 -1.843072 3.288237 20 8 0 -2.366330 2.843130 5.163051 21 1 0 -4.835217 -2.618009 2.998741 22 1 0 -2.564158 3.806769 5.146039 23 8 0 -4.922316 -2.283793 5.476920 24 8 0 -4.614328 2.534418 5.653103 25 34 0 -0.489000 5.449510 0.941650 26 34 0 2.760236 4.059118 -1.338677 27 34 0 1.780447 1.560967 2.761490 28 34 0 -2.037119 3.728687 -2.597356 29 34 0 0.917076 -0.051338 -3.073531 30 34 0 5.068344 0.492712 -0.668227 31 34 0 4.627789 -2.392620 2.342066 32 34 0 2.983705 -3.986194 -1.192291 33 34 0 -0.201352 -2.695529 2.234991 34 34 0 -1.215564 -4.291061 -2.226091 35 34 0 -4.532429 -3.038672 0.054021 36 34 0 -2.824978 1.271672 1.534146 37 34 0 -3.899867 -0.169849 -2.965223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148862 0.0145787 0.0116983 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4084.7759130643 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14652 LenP2D= 38628. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.38921668 A.U. after 15 cycles Convg = 0.4858D-08 -V/T = 2.1786 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14652 LenP2D= 38628. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000851742 -0.001928725 -0.001814045 2 48 0.001072514 -0.000005952 -0.000169039 3 48 -0.000522753 -0.000467399 -0.000402379 4 48 0.000190147 0.000677850 -0.000247493 5 48 0.000594454 -0.000912857 0.000286102 6 48 0.000922345 0.000399913 0.000429881 7 48 -0.001365257 -0.000354455 0.000722530 8 48 -0.000278947 -0.001283410 -0.000168822 9 48 0.001284825 0.000734332 -0.000598287 10 48 -0.000510080 0.000311058 -0.001257256 11 48 0.000377393 -0.000603153 0.001161126 12 48 0.001017673 0.000924773 -0.000904981 13 48 -0.000731857 0.000621209 -0.000697900 14 16 0.004870874 0.006474620 0.002517242 15 6 -0.013170653 -0.010978962 -0.000116497 16 6 0.008708468 0.010545114 -0.006985282 17 6 -0.000600698 0.000069481 0.005568640 18 6 0.006293047 -0.004025751 -0.003334019 19 8 0.001090234 0.003372778 0.002725640 20 8 0.000682424 -0.000291292 0.000642011 21 1 -0.001392600 -0.000576370 -0.002063279 22 1 -0.000769095 0.000814022 -0.000131268 23 8 -0.005545316 -0.002631127 0.003732173 24 8 0.000022111 -0.000911245 -0.001454797 25 34 0.000357167 -0.001384988 -0.000648240 26 34 0.000262299 0.000737033 -0.000146982 27 34 0.000331018 0.001092159 0.000142746 28 34 -0.000750423 0.000411744 -0.000246933 29 34 0.000062066 -0.000070113 -0.000923227 30 34 0.001024271 0.000285804 0.000262327 31 34 -0.001331005 0.000271958 0.000671447 32 34 0.000119004 -0.000792161 0.000218390 33 34 -0.000872249 0.000001123 0.001111855 34 34 -0.000962785 -0.000745840 0.000487198 35 34 0.000615728 0.000000501 0.000889267 36 34 -0.000883323 0.001261002 0.000212689 37 34 -0.001062762 -0.001042677 0.000529462 ------------------------------------------------------------------- Cartesian Forces: Max 0.013170653 RMS 0.002735836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009461630 RMS 0.001455992 Search for a local minimum. Step number 14 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -5.94D-03 DEPred=-5.74D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 5.98D-01 DXNew= 4.6023D+00 1.7954D+00 Trust test= 1.04D+00 RLast= 5.98D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00239 0.00251 0.00340 0.00391 Eigenvalues --- 0.00744 0.00977 0.00995 0.01063 0.01278 Eigenvalues --- 0.01334 0.01406 0.01418 0.01702 0.01910 Eigenvalues --- 0.02015 0.02049 0.02085 0.02523 0.02684 Eigenvalues --- 0.02693 0.02750 0.03170 0.03852 0.03900 Eigenvalues --- 0.03939 0.04657 0.04804 0.04931 0.06410 Eigenvalues --- 0.06694 0.06792 0.07085 0.07172 0.07561 Eigenvalues --- 0.07589 0.07655 0.07693 0.07906 0.07944 Eigenvalues --- 0.08029 0.08081 0.08592 0.08831 0.08925 Eigenvalues --- 0.09004 0.09058 0.09084 0.09153 0.09160 Eigenvalues --- 0.09240 0.09370 0.09490 0.09588 0.09613 Eigenvalues --- 0.09794 0.09824 0.10063 0.10092 0.10497 Eigenvalues --- 0.10669 0.10823 0.11048 0.11053 0.11071 Eigenvalues --- 0.11164 0.11324 0.11670 0.11678 0.11803 Eigenvalues --- 0.11964 0.12867 0.13024 0.13557 0.13578 Eigenvalues --- 0.14861 0.14973 0.15293 0.15823 0.15902 Eigenvalues --- 0.16017 0.16801 0.17783 0.18271 0.18290 Eigenvalues --- 0.18418 0.19819 0.19855 0.20828 0.23514 Eigenvalues --- 0.24589 0.24889 0.25003 0.25088 0.25145 Eigenvalues --- 0.26971 0.29196 0.33164 0.39913 0.40939 Eigenvalues --- 0.53904 0.55594 0.65258 0.79602 0.81934 RFO step: Lambda=-7.00320720D-03 EMin= 1.77802116D-03 Quartic linear search produced a step of 0.28459. Iteration 1 RMS(Cart)= 0.19288826 RMS(Int)= 0.01182492 Iteration 2 RMS(Cart)= 0.07051948 RMS(Int)= 0.00149597 Iteration 3 RMS(Cart)= 0.00258251 RMS(Int)= 0.00113575 Iteration 4 RMS(Cart)= 0.00000305 RMS(Int)= 0.00113575 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.50732 0.00075 -0.01125 0.00873 -0.00253 5.50479 R2 5.20032 -0.00032 -0.00458 -0.00204 -0.00690 5.19342 R3 5.28856 -0.00003 0.00018 0.00159 0.00146 5.29002 R4 5.21565 0.00016 -0.00227 0.00003 -0.00254 5.21311 R5 5.10296 0.00040 -0.00085 0.00779 0.00695 5.10991 R6 5.11029 0.00013 -0.00311 0.00350 0.00034 5.11063 R7 5.09968 0.00086 -0.00100 0.01440 0.01346 5.11314 R8 5.10301 0.00025 -0.00138 0.00575 0.00439 5.10740 R9 5.11233 0.00030 -0.00262 0.00593 0.00324 5.11557 R10 5.08473 0.00052 -0.00203 0.00822 0.00621 5.09093 R11 5.11555 0.00019 -0.00268 0.00452 0.00176 5.11731 R12 5.09593 0.00012 -0.00128 0.00517 0.00390 5.09983 R13 5.10708 0.00055 -0.00081 0.00879 0.00795 5.11503 R14 5.14593 -0.00022 0.00644 0.00617 0.01290 5.15884 R15 5.05965 0.00050 -0.00135 0.00637 0.00506 5.06471 R16 5.23752 0.00059 -0.00260 0.01826 0.01570 5.25321 R17 5.13313 -0.00109 0.00605 -0.00590 0.00033 5.13346 R18 5.22263 -0.00035 -0.00293 0.00792 0.00499 5.22762 R19 5.07362 -0.00077 -0.00197 -0.00946 -0.01145 5.06217 R20 5.15011 -0.00089 0.00657 -0.00493 0.00181 5.15192 R21 5.22404 0.00002 -0.00196 0.01216 0.01020 5.23424 R22 5.09863 -0.00077 -0.00147 -0.01070 -0.01215 5.08648 R23 5.09186 -0.00025 0.00050 0.00013 0.00066 5.09251 R24 5.24472 0.00060 -0.00304 0.02038 0.01742 5.26214 R25 5.14005 -0.00080 0.00477 -0.00273 0.00233 5.14238 R26 5.13926 -0.00083 0.00462 -0.00475 0.00017 5.13943 R27 5.24571 0.00041 -0.00265 0.01807 0.01546 5.26117 R28 5.05627 0.00053 -0.00111 0.00682 0.00571 5.06198 R29 5.04912 0.00004 -0.00255 -0.00002 -0.00257 5.04655 R30 5.24217 0.00003 -0.00267 0.01361 0.01098 5.25315 R31 5.15750 -0.00086 0.00637 -0.00404 0.00257 5.16007 R32 5.09097 -0.00032 0.00328 0.00088 0.00414 5.09511 R33 5.09603 0.00010 0.00438 0.00664 0.01100 5.10704 R34 5.08591 -0.00074 0.00342 -0.00364 -0.00037 5.08553 R35 5.09562 -0.00083 0.00347 -0.00492 -0.00160 5.09401 R36 5.09769 -0.00046 0.00337 -0.00298 0.00020 5.09789 R37 5.09548 0.00001 0.00384 0.00238 0.00601 5.10149 R38 3.53927 0.00561 0.00303 0.03878 0.04181 3.58109 R39 2.43874 0.00946 0.00265 0.01031 0.01296 2.45170 R40 2.79605 0.00293 -0.00835 -0.00396 -0.01232 2.78373 R41 2.76135 -0.00030 -0.00396 -0.00824 -0.01220 2.74915 R42 2.59544 0.00013 -0.00080 -0.00122 -0.00202 2.59342 R43 2.34196 -0.00053 -0.00148 -0.00204 -0.00351 2.33845 R44 2.59163 -0.00138 0.00079 -0.00064 0.00015 2.59178 R45 2.32496 0.00625 -0.00139 0.00425 0.00286 2.32782 R46 1.86549 0.00143 0.00062 0.00440 0.00502 1.87051 R47 1.85927 0.00106 0.00149 0.00438 0.00587 1.86514 A1 1.85366 0.00025 0.00022 0.00559 0.00556 1.85922 A2 1.49058 0.00062 0.00732 0.01115 0.01834 1.50892 A3 1.69026 -0.00109 -0.00789 -0.02281 -0.03078 1.65948 A4 2.03656 0.00034 0.00048 0.00333 0.00372 2.04028 A5 2.09548 -0.00004 0.00022 0.00075 0.00107 2.09655 A6 2.08988 -0.00019 -0.00034 -0.00141 -0.00172 2.08816 A7 2.20361 0.00010 -0.00180 -0.00031 -0.00223 2.20138 A8 1.86520 -0.00028 0.00219 -0.00155 0.00083 1.86603 A9 2.20370 0.00014 -0.00065 0.00168 0.00093 2.20463 A10 2.20792 0.00019 -0.00106 0.00179 0.00067 2.20859 A11 1.84707 -0.00045 0.00120 -0.00440 -0.00303 1.84404 A12 2.21607 0.00022 -0.00041 0.00201 0.00148 2.21754 A13 2.20860 0.00013 -0.00145 0.00123 -0.00027 2.20833 A14 2.19991 0.00021 -0.00142 0.00026 -0.00126 2.19865 A15 1.86452 -0.00035 0.00264 -0.00167 0.00109 1.86560 A16 2.24482 0.00017 -0.00927 -0.00644 -0.01644 2.22838 A17 1.74721 0.00007 0.00602 0.01359 0.02017 1.76738 A18 2.19112 -0.00010 0.00513 -0.00082 0.00425 2.19536 A19 1.76286 -0.00005 0.00664 0.00500 0.01191 1.77477 A20 2.20778 0.00009 -0.01122 -0.00883 -0.02037 2.18741 A21 2.21231 0.00004 0.00605 0.00598 0.01199 2.22430 A22 1.74564 -0.00029 0.00563 0.00264 0.00848 1.75411 A23 2.21874 0.00041 -0.00940 -0.00360 -0.01338 2.20536 A24 2.22607 -0.00001 0.00534 0.00493 0.01028 2.23635 A25 2.19582 0.00001 0.00556 0.00385 0.00938 2.20520 A26 2.25419 -0.00043 -0.00938 -0.01239 -0.02269 2.23150 A27 1.73580 0.00055 0.00628 0.01768 0.02449 1.76029 A28 1.74604 0.00068 0.00688 0.01901 0.02645 1.77249 A29 2.22607 -0.00058 -0.01132 -0.01637 -0.02842 2.19765 A30 2.19582 0.00004 0.00631 0.00384 0.01011 2.20593 A31 2.19314 0.00034 0.00641 0.00814 0.01457 2.20771 A32 2.23977 -0.00078 -0.01101 -0.01703 -0.02886 2.21091 A33 1.74504 0.00063 0.00654 0.01766 0.02468 1.76971 A34 2.34688 0.00057 -0.01331 -0.00121 -0.01450 2.33238 A35 2.35217 0.00106 -0.01436 0.00196 -0.01249 2.33968 A36 2.34140 0.00107 -0.01373 0.00288 -0.01098 2.33042 A37 1.83444 -0.00823 -0.02155 -0.06657 -0.08812 1.74632 A38 1.36817 -0.00935 -0.00916 -0.05488 -0.06428 1.30389 A39 2.33421 0.00428 0.00577 0.02626 0.03180 2.36601 A40 2.58051 0.00508 0.00374 0.02923 0.03273 2.61324 A41 2.68480 0.00152 -0.02317 -0.00989 -0.03306 2.65174 A42 1.92961 0.00170 -0.00012 0.00302 0.00287 1.93248 A43 2.16683 -0.00150 -0.00016 -0.00272 -0.00291 2.16393 A44 2.18672 -0.00020 0.00032 -0.00023 0.00005 2.18678 A45 1.93104 -0.00644 -0.00294 -0.02366 -0.03708 1.89396 A46 2.14975 0.00502 0.00031 0.03079 0.02053 2.17028 A47 2.19843 0.00178 0.00150 0.01718 0.00821 2.20664 A48 1.99490 0.00325 0.00371 0.03266 0.03637 2.03127 A49 1.96039 -0.00070 -0.00359 -0.00769 -0.01128 1.94911 A50 1.61339 0.00011 -0.00072 0.00052 -0.00057 1.61283 A51 1.64836 0.00027 0.00063 0.00305 0.00366 1.65202 A52 1.88547 -0.00039 0.00780 -0.00028 0.00755 1.89302 A53 1.34645 -0.00032 0.00284 -0.00661 -0.00378 1.34266 A54 1.88791 -0.00026 -0.00072 -0.00557 -0.00653 1.88138 A55 1.91690 -0.00023 -0.00144 -0.00810 -0.00980 1.90711 A56 1.82834 0.00011 -0.00633 -0.00200 -0.00830 1.82004 A57 1.64724 0.00028 -0.00028 0.00104 0.00075 1.64798 A58 1.88719 -0.00037 0.00818 0.00036 0.00856 1.89575 A59 1.33384 -0.00045 0.00187 -0.00780 -0.00597 1.32787 A60 1.98651 -0.00016 0.00001 -0.00253 -0.00254 1.98396 A61 1.99429 -0.00023 -0.00049 -0.00366 -0.00422 1.99007 A62 1.97875 -0.00010 -0.00071 -0.00328 -0.00408 1.97467 A63 1.67016 0.00006 0.00017 0.00004 0.00012 1.67028 A64 1.88744 -0.00075 0.00787 -0.00212 0.00586 1.89330 A65 1.34109 -0.00001 0.00331 0.00590 0.00932 1.35041 A66 1.60272 0.00031 -0.00053 -0.00483 -0.00619 1.59653 A67 1.65231 0.00009 -0.00065 0.00066 -0.00005 1.65226 A68 1.88818 -0.00060 0.00851 -0.00101 0.00754 1.89572 A69 1.33116 -0.00011 0.00255 0.00542 0.00807 1.33923 A70 1.95055 -0.00026 0.00060 -0.00413 -0.00374 1.94681 A71 1.90637 0.00041 0.00107 0.00081 0.00158 1.90795 A72 1.85597 -0.00033 -0.00714 -0.00605 -0.01303 1.84294 A73 1.65160 -0.00004 -0.00065 -0.00160 -0.00231 1.64929 A74 1.88642 -0.00063 0.00885 0.00057 0.00951 1.89593 A75 1.33965 -0.00017 0.00193 0.00533 0.00739 1.34704 A76 1.61001 -0.00001 -0.00089 -0.00826 -0.00986 1.60015 A77 1.90201 -0.00036 -0.00004 -0.00630 -0.00656 1.89544 A78 1.90880 -0.00005 0.00086 -0.00091 -0.00025 1.90855 A79 1.85315 0.00018 -0.00620 0.00018 -0.00583 1.84732 A80 1.66156 0.00005 0.00000 0.00123 0.00116 1.66273 A81 1.88504 -0.00059 0.00834 -0.00128 0.00710 1.89213 A82 1.34114 0.00026 0.00244 0.00904 0.01153 1.35267 D1 2.58595 -0.00148 0.02921 0.01079 0.04003 2.62597 D2 -1.66433 -0.00094 0.03175 0.01774 0.04967 -1.61467 D3 0.42039 -0.00105 0.03239 0.01792 0.05010 0.47049 D4 -2.28661 0.00091 0.00471 0.01489 0.01972 -2.26690 D5 2.01062 0.00104 0.01340 0.02445 0.03786 2.04849 D6 2.37305 -0.00004 -0.00404 -0.00203 -0.00582 2.36722 D7 0.38710 0.00008 0.00465 0.00753 0.01232 0.39943 D8 -0.39890 -0.00030 -0.00498 -0.00949 -0.01449 -0.41339 D9 -2.38485 -0.00018 0.00371 0.00007 0.00366 -2.38119 D10 -2.23389 -0.00068 -0.00913 -0.01933 -0.02850 -2.26239 D11 2.00051 -0.00038 -0.00135 -0.00991 -0.01126 1.98925 D12 -0.38660 -0.00007 -0.00524 -0.00730 -0.01272 -0.39932 D13 -2.43539 0.00023 0.00254 0.00211 0.00453 -2.43087 D14 2.38659 0.00022 -0.00419 0.00060 -0.00349 2.38311 D15 0.33780 0.00052 0.00359 0.01002 0.01376 0.35156 D16 -1.88982 -0.00002 -0.00640 -0.00130 -0.00761 -1.89742 D17 2.37456 0.00000 0.00057 0.00248 0.00309 2.37764 D18 2.41729 0.00044 -0.00130 0.00716 0.00599 2.42329 D19 0.39848 0.00046 0.00566 0.01095 0.01669 0.41517 D20 -0.34339 0.00006 -0.00244 -0.00153 -0.00408 -0.34746 D21 -2.36220 0.00008 0.00452 0.00225 0.00662 -2.35558 D22 -1.55734 0.00009 -0.00300 -0.00451 -0.00750 -1.56484 D23 -0.21108 -0.00030 -0.00107 -0.01238 -0.01354 -0.22462 D24 1.43509 -0.00009 -0.00491 -0.00566 -0.01061 1.42449 D25 2.78135 -0.00048 -0.00298 -0.01353 -0.01664 2.76471 D26 0.33713 0.00023 0.00101 0.00690 0.00791 0.34504 D27 2.64845 -0.00031 -0.00054 -0.00425 -0.00489 2.64357 D28 -2.62716 0.00048 0.00309 0.00858 0.01169 -2.61547 D29 -0.31584 -0.00007 0.00155 -0.00257 -0.00110 -0.31695 D30 -1.45008 0.00024 0.00385 0.00192 0.00582 -1.44426 D31 -2.80852 -0.00003 0.00109 -0.00794 -0.00687 -2.81539 D32 1.54235 0.00006 0.00181 0.00054 0.00235 1.54470 D33 0.18391 -0.00022 -0.00094 -0.00932 -0.01033 0.17358 D34 1.54710 -0.00013 0.00246 -0.00020 0.00231 1.54941 D35 0.18724 0.00012 -0.00078 0.00579 0.00504 0.19228 D36 -1.43642 0.00006 0.00423 0.00356 0.00786 -1.42857 D37 -2.79629 0.00031 0.00099 0.00955 0.01059 -2.78570 D38 -0.32365 -0.00013 -0.00008 -0.00334 -0.00345 -0.32710 D39 -2.64242 0.00046 0.00135 0.00789 0.00931 -2.63312 D40 2.62723 -0.00043 -0.00210 -0.00843 -0.01057 2.61667 D41 0.30846 0.00017 -0.00067 0.00280 0.00219 0.31066 D42 1.45200 -0.00018 -0.00394 -0.00336 -0.00731 1.44470 D43 2.81314 -0.00020 -0.00016 0.00280 0.00275 2.81589 D44 -1.53055 0.00001 -0.00209 0.00046 -0.00162 -1.53217 D45 -0.16941 0.00000 0.00169 0.00661 0.00844 -0.16097 D46 -2.64788 0.00044 0.00103 0.00739 0.00844 -2.63944 D47 -0.33287 -0.00013 -0.00016 -0.00335 -0.00355 -0.33642 D48 0.32059 0.00027 -0.00079 0.00564 0.00487 0.32546 D49 2.63560 -0.00030 -0.00199 -0.00510 -0.00713 2.62848 D50 1.55735 -0.00015 0.00273 0.00043 0.00310 1.56044 D51 0.21229 -0.00006 0.00015 -0.00548 -0.00546 0.20683 D52 -1.43822 -0.00004 0.00452 0.00180 0.00629 -1.43192 D53 -2.78328 0.00005 0.00194 -0.00411 -0.00227 -2.78554 D54 -1.54645 0.00010 -0.00249 -0.00129 -0.00374 -1.55020 D55 -0.19270 -0.00011 -0.00053 0.00382 0.00340 -0.18931 D56 1.45004 -0.00002 -0.00427 -0.00255 -0.00681 1.44323 D57 2.80379 -0.00022 -0.00231 0.00256 0.00033 2.80412 D58 -1.02777 -0.00065 -0.01703 -0.03045 -0.04735 -1.07512 D59 1.65853 -0.00039 -0.01035 -0.01590 -0.02647 1.63206 D60 0.82490 0.00005 0.00906 0.01389 0.02245 0.84735 D61 2.87920 -0.00010 0.00665 0.00973 0.01576 2.89496 D62 -1.75571 -0.00034 0.00218 -0.00667 -0.00471 -1.76042 D63 0.29859 -0.00049 -0.00023 -0.01083 -0.01140 0.28720 D64 -2.24819 0.00007 -0.00248 -0.00310 -0.00553 -2.25372 D65 -0.37536 -0.00054 0.00616 -0.00448 0.00178 -0.37358 D66 0.45750 0.00042 -0.00154 0.00861 0.00722 0.46472 D67 2.33033 -0.00019 0.00709 0.00724 0.01454 2.34486 D68 -1.65466 -0.00050 0.00904 0.00245 0.01168 -1.64298 D69 1.04100 -0.00034 0.01508 0.00949 0.02436 1.06536 D70 2.24791 -0.00023 0.00293 -0.00010 0.00293 2.25084 D71 0.36978 0.00022 -0.00557 -0.00020 -0.00570 0.36408 D72 -0.44613 -0.00041 0.00331 -0.00189 0.00142 -0.44471 D73 -2.32427 0.00004 -0.00519 -0.00199 -0.00721 -2.33148 D74 -0.84301 -0.00009 -0.00975 -0.00903 -0.01839 -0.86140 D75 -2.89279 0.00026 -0.00672 -0.00126 -0.00740 -2.90019 D76 1.74184 0.00009 -0.00397 -0.00204 -0.00594 1.73590 D77 -0.30794 0.00045 -0.00093 0.00573 0.00505 -0.30289 D78 1.65394 0.00040 -0.01034 -0.00358 -0.01415 1.63979 D79 -1.05971 0.00022 -0.01626 -0.01389 -0.03004 -1.08976 D80 -2.25444 0.00023 -0.00191 0.00116 -0.00079 -2.25523 D81 -0.37824 -0.00024 0.00599 0.00015 0.00612 -0.37211 D82 0.45665 0.00056 -0.00134 0.00855 0.00721 0.46387 D83 2.33286 0.00010 0.00655 0.00754 0.01413 2.34699 D84 0.85900 -0.00002 0.00974 0.01060 0.01991 0.87891 D85 2.90291 -0.00035 0.00445 -0.00231 0.00166 2.90457 D86 -1.74109 -0.00023 0.00387 -0.00100 0.00273 -1.73837 D87 0.30282 -0.00056 -0.00142 -0.01391 -0.01552 0.28730 D88 1.72726 0.00022 -0.00294 0.00495 0.00237 1.72963 D89 -0.29666 0.00057 0.00205 0.01628 0.01868 -0.27798 D90 -0.85711 -0.00029 -0.01153 -0.02476 -0.03550 -0.89261 D91 -2.88103 0.00006 -0.00654 -0.01343 -0.01919 -2.90022 D92 -0.46338 -0.00056 0.00006 -0.01254 -0.01274 -0.47613 D93 -2.33683 0.00023 -0.00811 -0.01055 -0.01903 -2.35586 D94 2.24947 -0.00039 0.00212 0.00329 0.00555 2.25502 D95 0.37603 0.00040 -0.00605 0.00529 -0.00074 0.37529 D96 1.02347 0.00085 0.01856 0.03863 0.05689 1.08036 D97 -1.66835 0.00050 0.01041 0.01570 0.02632 -1.64203 D98 1.67622 -0.00034 -0.00959 -0.01569 -0.02548 1.65074 D99 -0.98219 -0.00070 -0.01668 -0.03192 -0.04814 -1.03033 D100 -2.25271 0.00016 -0.00316 -0.00411 -0.00734 -2.26006 D101 -0.37474 -0.00049 0.00579 -0.00526 0.00049 -0.37425 D102 0.41736 0.00026 -0.00336 0.00383 0.00065 0.41801 D103 2.29533 -0.00038 0.00559 0.00268 0.00849 2.30382 D104 0.81720 0.00019 0.01070 0.01943 0.02944 0.84665 D105 2.89609 0.00034 0.00785 0.01436 0.02134 2.91743 D106 -1.72501 -0.00034 0.00383 -0.00211 0.00154 -1.72346 D107 0.35388 -0.00019 0.00099 -0.00718 -0.00656 0.34732 D108 1.76701 -0.00013 -0.00354 -0.00094 -0.00430 1.76270 D109 -0.34056 0.00015 -0.00065 0.00706 0.00677 -0.33379 D110 -0.79958 -0.00080 -0.01070 -0.02870 -0.03867 -0.83826 D111 -2.90715 -0.00053 -0.00781 -0.02071 -0.02760 -2.93475 D112 -0.43705 -0.00019 0.00293 -0.00396 -0.00123 -0.43828 D113 -2.31345 0.00045 -0.00635 -0.00496 -0.01157 -2.32502 D114 2.25653 -0.00004 0.00322 0.00867 0.01214 2.26867 D115 0.38012 0.00060 -0.00605 0.00767 0.00180 0.38193 D116 1.01016 0.00055 0.01714 0.03341 0.04994 1.06009 D117 -1.66616 -0.00004 0.00980 0.01053 0.02041 -1.64575 D118 -0.04734 -0.00022 0.00166 -0.01395 -0.01224 -0.05958 D119 -1.62744 -0.00050 0.00190 -0.01515 -0.01323 -1.64067 D120 0.05835 0.00031 -0.00078 0.01703 0.01624 0.07459 D121 1.63275 0.00055 -0.00249 0.01553 0.01297 1.64573 D122 0.04659 -0.00032 0.00054 -0.02247 -0.02194 0.02465 D123 1.62777 -0.00028 -0.00164 -0.02259 -0.02417 1.60360 D124 -0.04231 0.00047 0.00018 0.02508 0.02523 -0.01708 D125 -1.63501 0.00020 0.00137 0.02057 0.02181 -1.61320 D126 0.03182 -0.00025 -0.00310 -0.02093 -0.02399 0.00784 D127 1.63321 -0.00002 -0.00372 -0.01852 -0.02212 1.61110 D128 -0.05154 0.00027 0.00221 0.02041 0.02260 -0.02894 D129 -1.63030 0.00006 0.00421 0.01768 0.02178 -1.60853 D130 -1.66659 -0.00389 -0.03863 -0.21012 -0.24925 -1.91583 D131 1.49606 -0.00416 -0.04625 -0.23235 -0.27810 1.21796 D132 2.57494 0.00086 0.03015 0.16902 0.19940 2.77434 D133 -0.59524 0.00111 0.04047 0.19859 0.23883 -0.35642 D134 -1.33062 -0.00144 0.04247 -0.09604 -0.05316 -1.38378 D135 1.72049 0.00260 0.01494 0.18123 0.19618 1.91668 D136 1.84974 -0.00170 0.02878 -0.13562 -0.10686 1.74288 D137 -1.38234 0.00234 0.00125 0.14165 0.14249 -1.23985 D138 -2.28119 -0.00167 -0.06535 -0.07629 -0.14164 -2.42283 D139 0.86615 -0.00262 -0.05901 -0.08814 -0.14716 0.71899 D140 3.10079 -0.00059 -0.00229 -0.01345 -0.01575 3.08505 D141 -0.04663 0.00036 -0.00871 -0.00144 -0.01015 -0.05678 D142 3.01955 0.00321 -0.01683 0.19326 0.17522 -3.08841 D143 -0.02846 -0.00115 0.01163 -0.09426 -0.08142 -0.10988 Item Value Threshold Converged? Maximum Force 0.009462 0.000450 NO RMS Force 0.001456 0.000300 NO Maximum Displacement 1.683199 0.001800 NO RMS Displacement 0.251008 0.001200 NO Predicted change in Energy=-5.641095D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.378486 0.229338 2.683135 2 48 0 -1.934598 0.238762 -2.777896 3 48 0 2.364783 1.508424 -2.126561 4 48 0 1.249019 -2.862162 -1.851321 5 48 0 -3.888018 -1.250560 0.446378 6 48 0 -2.835059 2.879407 0.109022 7 48 0 0.896363 3.947851 0.716748 8 48 0 3.856278 1.031414 1.621746 9 48 0 2.923954 -2.746968 1.814523 10 48 0 -1.129028 -3.920629 1.224170 11 48 0 -0.878581 4.452908 -2.139498 12 48 0 -3.017381 -3.845004 -1.618058 13 48 0 5.129605 -1.416562 -0.411296 14 16 0 -1.101700 -0.068762 5.489150 15 6 0 -2.919230 -0.574532 5.310500 16 6 0 -2.944810 0.625848 5.802066 17 6 0 -3.612303 1.891490 6.064762 18 6 0 -3.636596 -1.766184 4.825380 19 8 0 -3.658777 -1.733132 3.454444 20 8 0 -2.752296 2.943367 5.871470 21 1 0 -4.156433 -2.461157 3.004906 22 1 0 -3.204643 3.811711 5.996011 23 8 0 -4.260258 -2.544313 5.548545 24 8 0 -4.795202 1.990097 6.414504 25 34 0 -1.509010 5.215209 0.515292 26 34 0 1.788450 4.139115 -1.898517 27 34 0 1.595475 2.138872 2.583248 28 34 0 -2.917276 2.754850 -2.653286 29 34 0 0.676645 -0.447325 -2.934836 30 34 0 4.790136 1.194914 -0.996496 31 34 0 5.092791 -1.240883 2.466019 32 34 0 3.594024 -3.611552 -0.745688 33 34 0 0.448664 -2.442806 2.792162 34 34 0 -0.530978 -4.834146 -1.332266 35 34 0 -3.858636 -3.885472 1.159784 36 34 0 -2.933176 0.833305 1.835215 37 34 0 -4.007951 -1.439552 -2.324477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.678418 0.000000 3 Cd 5.682848 4.530007 0.000000 4 Cd 5.724284 4.539790 4.519148 0.000000 5 Cd 4.417012 4.053378 7.302707 5.853701 0.000000 6 Cd 4.436629 4.014739 5.823726 7.313566 4.275414 7 Cd 4.395368 5.829598 4.023863 7.286674 7.070140 8 Cd 4.438816 7.315695 4.062253 5.832660 8.158615 9 Cd 4.529789 7.321914 5.826935 4.032008 7.107321 10 Cd 4.462523 5.828037 7.273838 4.029157 3.917429 11 Cd 6.430119 4.391099 4.380590 7.623646 6.947879 12 Cd 6.485699 4.381186 7.608249 4.384354 3.427980 13 Cd 6.528671 7.631766 4.375147 4.384333 9.059838 14 S 2.913009 8.314586 8.514874 8.198260 5.881306 15 C 3.742277 8.188596 9.357852 8.596466 5.005522 16 C 4.058445 8.647896 9.582998 9.398337 5.752733 17 C 4.965454 9.150891 10.147418 10.435230 6.443193 18 C 4.380252 8.045273 9.750338 8.345582 4.416417 19 O 3.899554 6.760416 8.828283 7.315211 3.055142 20 O 4.813150 9.099178 9.602711 10.457350 6.950576 21 H 4.649214 6.757730 9.198684 7.277544 2.843177 22 H 5.638769 9.558264 10.114337 11.223025 7.542680 23 O 5.565238 9.082060 10.918933 9.230990 5.276786 24 O 6.044069 9.785215 11.155590 11.331411 6.851523 25 Se 5.553065 5.982577 5.977117 8.857285 6.889890 26 Se 6.401054 5.463254 2.702721 7.022185 8.171255 27 Se 2.748239 6.694303 4.813689 6.692964 6.791403 28 Se 6.426590 2.704049 5.452630 7.039317 5.156895 29 Se 5.756107 2.704429 2.707041 2.707961 5.737067 30 Se 6.417684 7.022084 2.694006 5.452531 9.130858 31 Se 5.669528 8.892254 6.007703 6.003545 9.205105 32 Se 6.503082 7.037077 5.443527 2.698714 7.935757 33 Se 2.799360 6.625428 6.593752 4.730577 5.072569 34 Se 6.464175 5.458424 7.017444 2.706756 5.222583 35 Se 5.600331 6.018019 8.867081 6.016814 2.729940 36 Se 2.758657 4.757250 6.649799 6.688630 2.680128 37 Se 6.405809 2.705757 7.024349 5.466573 2.779881 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.928665 0.000000 8 Cd 7.104745 4.252732 0.000000 9 Cd 8.229888 7.080737 3.896480 0.000000 10 Cd 7.098914 8.140802 7.038044 4.260594 0.000000 11 Cd 3.370394 3.400536 6.947839 9.051617 9.027353 12 Cd 6.945052 9.027586 9.029007 6.948939 3.413189 13 Cd 9.064323 6.926020 3.427420 3.404284 6.936540 14 S 6.375109 6.549905 6.383474 6.073018 5.746971 15 C 6.244370 7.490879 7.879941 7.147316 5.576673 16 C 6.123832 7.186847 7.993394 7.856129 6.702585 17 C 6.086948 7.290950 8.732687 9.072071 7.961074 18 C 6.668434 8.371307 8.615856 7.284779 4.888583 19 O 5.757246 7.779322 8.214472 6.859267 4.019813 20 O 5.763397 6.394752 8.086344 9.003251 8.446705 21 H 6.217218 8.475955 8.849560 7.185442 3.803453 22 H 5.971803 6.686359 8.759043 9.902565 9.320285 23 O 7.812576 9.596103 9.699676 8.099191 5.513535 24 O 6.662742 8.288011 9.936684 10.158000 8.678541 25 Se 2.716510 2.726279 6.893090 9.205184 9.171173 26 Se 5.195566 2.769840 5.130884 7.905325 9.122627 27 Se 5.128335 2.691652 2.694842 5.121252 6.781412 28 Se 2.766337 5.227258 8.193117 9.184295 7.924299 29 Se 5.715267 5.718384 5.749711 5.735431 5.711535 30 Se 7.886906 5.067084 2.784604 5.188728 8.132444 31 Se 9.240293 6.898762 2.721230 2.719668 6.887253 32 Se 9.175847 8.158472 5.218299 2.784094 5.126703 33 Se 6.805000 6.734113 5.005188 2.678685 2.670519 34 Se 8.178325 9.130128 7.898037 5.118119 2.779846 35 Se 6.922095 9.174271 9.160189 6.908574 2.730593 36 Se 2.678787 5.061297 6.795697 6.864747 5.121349 37 Se 5.094213 7.894648 9.139171 8.178750 5.199696 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.584970 0.000000 13 Cd 8.575293 8.586442 0.000000 14 S 8.870826 8.272983 8.686828 0.000000 15 C 9.216392 7.662281 9.911191 1.895029 0.000000 16 C 9.054509 8.663257 10.391029 1.994355 1.297384 17 C 9.019091 9.606614 11.371169 3.236826 2.670304 18 C 9.736185 6.798737 10.217206 3.122103 1.473089 19 O 8.791404 5.531878 9.606239 3.667260 2.309595 20 O 8.364516 10.111641 10.982098 3.455945 3.566254 21 H 9.220277 4.958252 9.949478 4.607214 3.225801 22 H 8.485765 10.799741 11.740873 4.442674 4.448653 23 O 10.931736 7.388961 11.178598 4.013523 2.394798 24 O 9.725035 10.086184 12.517933 4.328642 3.363840 25 Se 2.833100 9.429413 9.429218 7.268116 7.648780 26 Se 2.696218 9.323134 6.651367 8.979800 9.815837 27 Se 5.812061 8.645009 5.839390 4.537914 5.931529 28 Se 2.702528 6.681302 9.336995 8.807291 8.631726 29 Se 5.202266 5.188830 5.209273 8.617967 8.996226 30 Se 6.637419 9.313669 2.697685 8.852921 10.116495 31 Se 9.449197 9.446482 2.882908 6.991774 8.528046 32 Se 9.326436 6.672795 2.699594 8.571719 9.398051 33 Se 8.581010 5.781840 5.764246 3.913241 4.601650 34 Se 9.328549 2.691148 6.676096 8.340642 8.244659 35 Se 9.449581 2.902715 9.452634 6.396200 5.391961 36 Se 5.755104 5.815390 8.667015 4.185603 3.749642 37 Se 6.674449 2.695636 9.335723 8.448558 7.760571 16 17 18 19 20 16 C 0.000000 17 C 1.454787 0.000000 18 C 2.674753 3.862025 0.000000 19 O 3.403801 4.466968 1.371514 0.000000 20 O 2.326536 1.372378 4.904708 5.341663 0.000000 21 H 4.338403 5.348302 2.016766 0.989832 6.276757 22 H 3.202319 1.964221 5.715757 6.116460 0.986990 23 O 3.441598 4.512501 1.231830 2.324877 5.700251 24 O 2.379119 1.237454 4.239969 4.890384 2.318852 25 Se 7.146588 6.802027 8.476044 7.844715 5.949425 26 Se 9.697719 9.880980 10.464916 9.633782 9.078595 27 Se 5.767514 6.269218 6.902984 6.584722 5.510239 28 Se 8.719311 8.788221 8.768559 7.615523 8.528436 29 Se 9.518408 10.240015 8.975767 7.827649 10.040192 30 Se 10.313761 10.997617 10.661715 9.988416 10.349605 31 Se 8.900388 9.926800 9.057854 8.820954 9.521052 32 Se 10.177670 11.340055 9.312574 8.589103 11.270737 33 Se 5.476479 6.781407 4.613149 4.220584 6.981342 34 Se 9.302516 10.461585 7.548103 6.504768 10.831333 35 Se 6.537420 7.582399 4.239962 3.152455 8.370007 36 Se 3.972289 4.412487 4.024082 3.120097 4.558118 37 Se 8.452032 9.035027 7.166942 5.796900 9.378710 21 22 23 24 25 21 H 0.000000 22 H 7.014378 0.000000 23 O 2.547115 6.458605 0.000000 24 O 5.643319 2.454239 4.647249 0.000000 25 Se 8.493151 5.906205 9.649517 7.483388 0.000000 26 Se 10.146368 9.346750 11.692468 10.819846 4.225837 27 Se 7.377162 6.122620 8.063177 7.452611 4.835093 28 Se 7.794702 8.718365 9.856712 9.291731 4.251643 29 Se 7.917999 10.628444 10.036839 11.103706 6.981745 30 Se 10.460362 10.938888 11.778328 12.142238 7.624140 31 Se 9.344925 10.336196 9.933802 11.126642 9.437702 32 Se 8.686768 12.115164 10.121567 12.370364 10.273399 33 Se 4.610045 7.920245 5.457279 7.763383 8.225680 34 Se 6.130747 11.644868 8.154534 11.169885 10.264480 35 Se 2.349857 9.113914 4.606651 7.937982 9.421173 36 Se 3.703785 5.124141 5.192136 5.076928 4.792861 37 Se 5.428448 9.871758 7.954158 9.420831 7.654727 26 27 28 29 30 26 Se 0.000000 27 Se 4.911662 0.000000 28 Se 4.962834 6.940147 0.000000 29 Se 4.831718 6.162947 4.821770 0.000000 30 Se 4.300241 4.889937 8.036327 4.834761 0.000000 31 Se 7.675429 4.864946 10.311854 7.021489 4.244257 32 Se 8.041265 6.938543 9.304140 4.828644 4.959405 33 Se 8.192629 4.727641 8.246096 6.068973 6.814347 34 Se 9.285461 8.275024 8.064265 4.823980 8.048388 35 Se 10.277975 8.250230 7.714891 7.011102 10.259684 36 Se 6.867523 4.772079 4.882543 6.117533 8.234008 37 Se 8.056130 8.263732 4.346343 4.827266 9.279562 31 32 33 34 35 31 Se 0.000000 32 Se 4.263969 0.000000 33 Se 4.808212 4.876027 0.000000 34 Se 7.678885 4.342171 4.867146 0.000000 35 Se 9.424868 7.697271 4.826880 4.264224 0.000000 36 Se 8.313622 8.307957 4.804737 6.922679 4.855877 37 Se 10.286487 8.062268 6.859150 4.959545 4.259683 36 37 36 Se 0.000000 37 Se 4.860459 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.530019 0.116911 2.464620 2 48 0 -1.532906 0.971972 -3.058741 3 48 0 2.820108 1.488301 -1.916099 4 48 0 1.071397 -2.663224 -2.276027 5 48 0 -3.981500 -0.550307 -0.209719 6 48 0 -2.322941 3.381470 0.053860 7 48 0 1.446146 3.791983 1.083360 8 48 0 3.858479 0.374574 1.849973 9 48 0 2.382861 -3.214340 1.496693 10 48 0 -1.719657 -3.680895 0.445822 11 48 0 0.046215 4.877361 -1.819362 12 48 0 -3.293870 -3.001397 -2.505447 13 48 0 4.960615 -1.997809 -0.364593 14 16 0 -1.556521 -0.377374 5.145589 15 6 0 -3.401670 -0.575998 4.762039 16 6 0 -3.303344 0.551915 5.395560 17 6 0 -3.805876 1.867608 5.760003 18 6 0 -4.231209 -1.582368 4.077149 19 8 0 -4.115645 -1.393966 2.723561 20 8 0 -2.790084 2.790390 5.767804 21 1 0 -4.666119 -1.982664 2.148947 22 1 0 -3.123946 3.698412 5.963206 23 8 0 -5.026459 -2.331474 4.646202 24 8 0 -4.990882 2.106532 6.024519 25 34 0 -0.723101 5.426952 0.851323 26 34 0 2.605304 4.134293 -1.408866 27 34 0 1.696277 1.701000 2.759728 28 34 0 -2.154301 3.579122 -2.700249 29 34 0 0.956680 -0.083849 -3.092555 30 34 0 5.055113 0.683562 -0.645345 31 34 0 4.670879 -2.139844 2.500200 32 34 0 3.167490 -3.880956 -1.090034 33 34 0 -0.106685 -2.645674 2.305476 34 34 0 -1.013311 -4.384960 -2.148963 35 34 0 -4.397198 -3.221506 0.170366 36 34 0 -2.878336 1.195258 1.498822 37 34 0 -3.858370 -0.409204 -2.983286 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148916 0.0145049 0.0117128 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4093.3383674344 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14642 LenP2D= 38632. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.38178542 A.U. after 15 cycles Convg = 0.6678D-08 -V/T = 2.1785 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14642 LenP2D= 38632. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000523040 -0.000694333 -0.001672365 2 48 0.000881047 0.001062749 0.000027810 3 48 -0.000655410 0.000188746 -0.000149145 4 48 0.000460833 0.001573421 -0.000431056 5 48 0.002302624 0.002832940 -0.004158978 6 48 0.001083510 0.000205636 0.001423153 7 48 -0.001925410 0.000364673 0.000474418 8 48 0.000064540 -0.001795404 0.000290038 9 48 0.002199422 0.001508378 -0.000143149 10 48 -0.000114081 0.000096894 -0.000537946 11 48 0.000015836 -0.000593562 0.002083329 12 48 0.000822447 0.002716338 0.001606898 13 48 -0.001961287 0.001391344 0.004388659 14 16 0.007223501 0.002802018 0.001840059 15 6 0.000266215 -0.004774179 0.008253199 16 6 0.005558660 -0.000479223 -0.007229090 17 6 0.000191970 -0.000729633 0.003026934 18 6 -0.020921675 0.010681677 -0.006928504 19 8 0.006288097 0.001466693 0.012442370 20 8 -0.000752769 0.004036992 0.000395986 21 1 -0.000955506 -0.012913390 0.000394119 22 1 0.001223611 -0.001268216 0.000179731 23 8 0.005078728 -0.005817399 0.001926664 24 8 -0.003471595 0.000942773 -0.000487393 25 34 0.001225069 -0.001252016 -0.003023519 26 34 0.000330228 0.000216706 0.000133183 27 34 0.001104899 0.000794795 -0.000184133 28 34 -0.000413439 -0.000075310 -0.000343847 29 34 0.000102452 -0.000802085 -0.000805996 30 34 0.001069446 -0.000514455 0.000994740 31 34 -0.001638304 -0.000240005 -0.006126341 32 34 -0.000017897 -0.000432765 0.000999475 33 34 -0.001227219 -0.000101824 0.000589831 34 34 -0.002575731 -0.000829240 0.001748217 35 34 0.000399742 -0.002702345 -0.007746336 36 34 -0.000798370 0.005252964 -0.004789562 37 34 -0.000987222 -0.002120356 0.001538548 ------------------------------------------------------------------- Cartesian Forces: Max 0.020921675 RMS 0.003802172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.081332595 RMS 0.006960160 Search for a local minimum. Step number 15 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 14 DE= 7.43D-03 DEPred=-5.64D-03 R=-1.32D+00 Trust test=-1.32D+00 RLast= 6.80D-01 DXMaxT set to 1.37D+00 ITU= -1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.65770. Iteration 1 RMS(Cart)= 0.15609933 RMS(Int)= 0.00575874 Iteration 2 RMS(Cart)= 0.01747910 RMS(Int)= 0.00024773 Iteration 3 RMS(Cart)= 0.00017009 RMS(Int)= 0.00024208 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00024208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.50479 0.01398 0.00166 0.00000 0.00166 5.50645 R2 5.19342 0.00103 0.00454 0.00000 0.00458 5.19799 R3 5.29002 -0.00222 -0.00096 0.00000 -0.00091 5.28911 R4 5.21311 0.00368 0.00167 0.00000 0.00172 5.21482 R5 5.10991 -0.00130 -0.00457 0.00000 -0.00458 5.10534 R6 5.11063 -0.00126 -0.00022 0.00000 -0.00023 5.11040 R7 5.11314 -0.00082 -0.00885 0.00000 -0.00887 5.10427 R8 5.10740 -0.00044 -0.00289 0.00000 -0.00289 5.10451 R9 5.11557 -0.00084 -0.00213 0.00000 -0.00213 5.11344 R10 5.09093 -0.00078 -0.00408 0.00000 -0.00409 5.08685 R11 5.11731 -0.00050 -0.00116 0.00000 -0.00116 5.11615 R12 5.09983 -0.00059 -0.00257 0.00000 -0.00257 5.09726 R13 5.11503 0.00050 -0.00523 0.00000 -0.00522 5.10981 R14 5.15884 0.00243 -0.00849 0.00000 -0.00854 5.15030 R15 5.06471 0.00183 -0.00332 0.00000 -0.00333 5.06138 R16 5.25321 -0.00265 -0.01033 0.00000 -0.01033 5.24288 R17 5.13346 -0.00055 -0.00022 0.00000 -0.00024 5.13322 R18 5.22762 -0.00048 -0.00328 0.00000 -0.00328 5.22434 R19 5.06217 0.00029 0.00753 0.00000 0.00753 5.06971 R20 5.15192 -0.00173 -0.00119 0.00000 -0.00121 5.15071 R21 5.23424 0.00004 -0.00671 0.00000 -0.00671 5.22753 R22 5.08648 0.00057 0.00799 0.00000 0.00799 5.09447 R23 5.09251 0.00063 -0.00043 0.00000 -0.00044 5.09208 R24 5.26214 -0.00318 -0.01145 0.00000 -0.01147 5.25067 R25 5.14238 -0.00104 -0.00153 0.00000 -0.00159 5.14079 R26 5.13943 -0.00215 -0.00011 0.00000 -0.00016 5.13927 R27 5.26117 -0.00393 -0.01017 0.00000 -0.01018 5.25100 R28 5.06198 -0.00010 -0.00375 0.00000 -0.00375 5.05823 R29 5.04655 0.00402 0.00169 0.00000 0.00169 5.04824 R30 5.25315 -0.00063 -0.00722 0.00000 -0.00723 5.24592 R31 5.16007 0.00050 -0.00169 0.00000 -0.00173 5.15834 R32 5.09511 -0.00051 -0.00273 0.00000 -0.00272 5.09239 R33 5.10704 -0.00041 -0.00724 0.00000 -0.00723 5.09981 R34 5.08553 -0.00149 0.00025 0.00000 0.00028 5.08582 R35 5.09401 -0.00243 0.00105 0.00000 0.00109 5.09510 R36 5.09789 -0.00071 -0.00013 0.00000 -0.00008 5.09780 R37 5.10149 0.00006 -0.00395 0.00000 -0.00390 5.09759 R38 3.58109 0.00844 -0.02750 0.00000 -0.02750 3.55358 R39 2.45170 0.00070 -0.00853 0.00000 -0.00853 2.44317 R40 2.78373 0.00787 0.00810 0.00000 0.00810 2.79183 R41 2.74915 0.00445 0.00802 0.00000 0.00802 2.75717 R42 2.59342 0.00233 0.00133 0.00000 0.00133 2.59475 R43 2.33845 0.00326 0.00231 0.00000 0.00231 2.34076 R44 2.59178 -0.01319 -0.00010 0.00000 -0.00010 2.59168 R45 2.32782 0.00223 -0.00188 0.00000 -0.00188 2.32594 R46 1.87051 0.00980 -0.00330 0.00000 -0.00330 1.86721 R47 1.86514 -0.00165 -0.00386 0.00000 -0.00386 1.86128 A1 1.85922 -0.01824 -0.00366 0.00000 -0.00362 1.85560 A2 1.50892 0.00444 -0.01206 0.00000 -0.01203 1.49688 A3 1.65948 0.01808 0.02025 0.00000 0.02026 1.67974 A4 2.04028 0.00021 -0.00245 0.00000 -0.00243 2.03785 A5 2.09655 -0.00442 -0.00070 0.00000 -0.00072 2.09583 A6 2.08816 0.00283 0.00113 0.00000 0.00113 2.08929 A7 2.20138 0.00119 0.00147 0.00000 0.00148 2.20286 A8 1.86603 -0.00091 -0.00055 0.00000 -0.00057 1.86546 A9 2.20463 -0.00034 -0.00061 0.00000 -0.00060 2.20403 A10 2.20859 0.00051 -0.00044 0.00000 -0.00044 2.20815 A11 1.84404 -0.00046 0.00200 0.00000 0.00198 1.84602 A12 2.21754 -0.00015 -0.00097 0.00000 -0.00096 2.21659 A13 2.20833 0.00039 0.00018 0.00000 0.00018 2.20851 A14 2.19865 -0.00006 0.00083 0.00000 0.00084 2.19949 A15 1.86560 -0.00043 -0.00071 0.00000 -0.00072 1.86488 A16 2.22838 0.00192 0.01081 0.00000 0.01094 2.23932 A17 1.76738 -0.00337 -0.01327 0.00000 -0.01336 1.75402 A18 2.19536 0.00191 -0.00279 0.00000 -0.00278 2.19259 A19 1.77477 -0.00179 -0.00783 0.00000 -0.00787 1.76690 A20 2.18741 0.00036 0.01340 0.00000 0.01343 2.20085 A21 2.22430 0.00188 -0.00789 0.00000 -0.00788 2.21643 A22 1.75411 -0.00159 -0.00557 0.00000 -0.00560 1.74852 A23 2.20536 0.00158 0.00880 0.00000 0.00885 2.21421 A24 2.23635 0.00008 -0.00676 0.00000 -0.00676 2.22959 A25 2.20520 0.00180 -0.00617 0.00000 -0.00616 2.19904 A26 2.23150 0.00219 0.01492 0.00000 0.01508 2.24658 A27 1.76029 -0.00362 -0.01611 0.00000 -0.01620 1.74409 A28 1.77249 -0.00247 -0.01740 0.00000 -0.01749 1.75499 A29 2.19765 0.00016 0.01869 0.00000 0.01882 2.21647 A30 2.20593 0.00238 -0.00665 0.00000 -0.00664 2.19929 A31 2.20771 0.00047 -0.00958 0.00000 -0.00959 2.19812 A32 2.21091 0.00487 0.01898 0.00000 0.01913 2.23004 A33 1.76971 -0.00559 -0.01623 0.00000 -0.01631 1.75340 A34 2.33238 -0.00020 0.00954 0.00000 0.00954 2.34192 A35 2.33968 0.00108 0.00822 0.00000 0.00825 2.34793 A36 2.33042 0.00028 0.00722 0.00000 0.00726 2.33768 A37 1.74632 0.08133 0.05796 0.00000 0.05796 1.80428 A38 1.30389 -0.00090 0.04227 0.00000 0.04232 1.34621 A39 2.36601 -0.00073 -0.02091 0.00000 -0.02087 2.34514 A40 2.61324 0.00166 -0.02153 0.00000 -0.02149 2.59176 A41 2.65174 -0.00145 0.02174 0.00000 0.02174 2.67348 A42 1.93248 0.00176 -0.00189 0.00000 -0.00189 1.93060 A43 2.16393 -0.00017 0.00191 0.00000 0.00191 2.16584 A44 2.18678 -0.00159 -0.00004 0.00000 -0.00003 2.18674 A45 1.89396 0.01992 0.02439 0.00000 0.02666 1.92061 A46 2.17028 -0.00843 -0.01350 0.00000 -0.01123 2.15905 A47 2.20664 -0.00865 -0.00540 0.00000 -0.00313 2.20351 A48 2.03127 -0.01053 -0.02392 0.00000 -0.02392 2.00735 A49 1.94911 0.00076 0.00742 0.00000 0.00742 1.95653 A50 1.61283 -0.00079 0.00037 0.00000 0.00040 1.61323 A51 1.65202 0.00057 -0.00241 0.00000 -0.00241 1.64961 A52 1.89302 -0.00002 -0.00496 0.00000 -0.00497 1.88805 A53 1.34266 -0.00071 0.00249 0.00000 0.00250 1.34516 A54 1.88138 0.00269 0.00430 0.00000 0.00433 1.88571 A55 1.90711 -0.00069 0.00644 0.00000 0.00648 1.91358 A56 1.82004 -0.00140 0.00546 0.00000 0.00546 1.82551 A57 1.64798 -0.00021 -0.00049 0.00000 -0.00050 1.64749 A58 1.89575 -0.00047 -0.00563 0.00000 -0.00563 1.89012 A59 1.32787 -0.00065 0.00393 0.00000 0.00395 1.33181 A60 1.98396 -0.00094 0.00167 0.00000 0.00168 1.98564 A61 1.99007 0.00028 0.00278 0.00000 0.00279 1.99286 A62 1.97467 -0.00012 0.00268 0.00000 0.00270 1.97737 A63 1.67028 -0.00026 -0.00008 0.00000 -0.00007 1.67021 A64 1.89330 0.00006 -0.00385 0.00000 -0.00387 1.88943 A65 1.35041 -0.00067 -0.00613 0.00000 -0.00614 1.34427 A66 1.59653 0.00061 0.00407 0.00000 0.00419 1.60073 A67 1.65226 0.00054 0.00003 0.00000 0.00004 1.65230 A68 1.89572 -0.00066 -0.00496 0.00000 -0.00496 1.89075 A69 1.33923 -0.00108 -0.00531 0.00000 -0.00532 1.33391 A70 1.94681 0.00065 0.00246 0.00000 0.00249 1.94930 A71 1.90795 -0.00243 -0.00104 0.00000 -0.00099 1.90696 A72 1.84294 -0.00173 0.00857 0.00000 0.00855 1.85149 A73 1.64929 0.00109 0.00152 0.00000 0.00153 1.65082 A74 1.89593 -0.00076 -0.00626 0.00000 -0.00627 1.88966 A75 1.34704 0.00082 -0.00486 0.00000 -0.00488 1.34216 A76 1.60015 -0.00009 0.00648 0.00000 0.00658 1.60673 A77 1.89544 -0.00094 0.00432 0.00000 0.00435 1.89979 A78 1.90855 0.00263 0.00016 0.00000 0.00019 1.90874 A79 1.84732 -0.00290 0.00384 0.00000 0.00381 1.85113 A80 1.66273 -0.00004 -0.00077 0.00000 -0.00076 1.66197 A81 1.89213 -0.00018 -0.00467 0.00000 -0.00467 1.88746 A82 1.35267 -0.00120 -0.00758 0.00000 -0.00759 1.34508 D1 2.62597 0.01347 -0.02633 0.00000 -0.02633 2.59964 D2 -1.61467 0.01354 -0.03267 0.00000 -0.03269 -1.64736 D3 0.47049 0.01630 -0.03295 0.00000 -0.03292 0.43758 D4 -2.26690 -0.00602 -0.01297 0.00000 -0.01299 -2.27989 D5 2.04849 -0.00543 -0.02490 0.00000 -0.02491 2.02358 D6 2.36722 -0.00158 0.00383 0.00000 0.00379 2.37101 D7 0.39943 -0.00099 -0.00811 0.00000 -0.00813 0.39129 D8 -0.41339 0.00190 0.00953 0.00000 0.00953 -0.40386 D9 -2.38119 0.00249 -0.00241 0.00000 -0.00239 -2.38358 D10 -2.26239 0.01748 0.01875 0.00000 0.01875 -2.24364 D11 1.98925 0.02071 0.00740 0.00000 0.00740 1.99665 D12 -0.39932 -0.00075 0.00837 0.00000 0.00840 -0.39093 D13 -2.43087 0.00248 -0.00298 0.00000 -0.00296 -2.43382 D14 2.38311 -0.00578 0.00229 0.00000 0.00227 2.38538 D15 0.35156 -0.00255 -0.00905 0.00000 -0.00908 0.34249 D16 -1.89742 -0.01476 0.00500 0.00000 0.00499 -1.89244 D17 2.37764 -0.01221 -0.00203 0.00000 -0.00203 2.37561 D18 2.42329 -0.00333 -0.00394 0.00000 -0.00396 2.41932 D19 0.41517 -0.00078 -0.01098 0.00000 -0.01099 0.40418 D20 -0.34746 0.00084 0.00268 0.00000 0.00270 -0.34477 D21 -2.35558 0.00339 -0.00435 0.00000 -0.00433 -2.35991 D22 -1.56484 0.00025 0.00493 0.00000 0.00493 -1.55991 D23 -0.22462 -0.00050 0.00890 0.00000 0.00892 -0.21569 D24 1.42449 -0.00025 0.00698 0.00000 0.00698 1.43147 D25 2.76471 -0.00100 0.01095 0.00000 0.01097 2.77568 D26 0.34504 -0.00016 -0.00520 0.00000 -0.00520 0.33984 D27 2.64357 -0.00099 0.00321 0.00000 0.00323 2.64680 D28 -2.61547 0.00044 -0.00769 0.00000 -0.00769 -2.62316 D29 -0.31695 -0.00039 0.00073 0.00000 0.00074 -0.31621 D30 -1.44426 0.00005 -0.00383 0.00000 -0.00383 -1.44809 D31 -2.81539 0.00133 0.00452 0.00000 0.00453 -2.81086 D32 1.54470 -0.00028 -0.00155 0.00000 -0.00154 1.54316 D33 0.17358 0.00100 0.00680 0.00000 0.00681 0.18039 D34 1.54941 -0.00061 -0.00152 0.00000 -0.00152 1.54788 D35 0.19228 -0.00005 -0.00331 0.00000 -0.00333 0.18895 D36 -1.42857 0.00008 -0.00517 0.00000 -0.00517 -1.43374 D37 -2.78570 0.00065 -0.00696 0.00000 -0.00698 -2.79268 D38 -0.32710 0.00059 0.00227 0.00000 0.00227 -0.32483 D39 -2.63312 0.00121 -0.00612 0.00000 -0.00613 -2.63925 D40 2.61667 -0.00025 0.00695 0.00000 0.00695 2.62362 D41 0.31066 0.00037 -0.00144 0.00000 -0.00145 0.30921 D42 1.44470 -0.00052 0.00481 0.00000 0.00480 1.44950 D43 2.81589 -0.00131 -0.00181 0.00000 -0.00182 2.81407 D44 -1.53217 0.00009 0.00107 0.00000 0.00106 -1.53111 D45 -0.16097 -0.00070 -0.00555 0.00000 -0.00557 -0.16654 D46 -2.63944 0.00033 -0.00555 0.00000 -0.00556 -2.64499 D47 -0.33642 -0.00090 0.00234 0.00000 0.00234 -0.33408 D48 0.32546 -0.00052 -0.00320 0.00000 -0.00320 0.32225 D49 2.62848 -0.00175 0.00469 0.00000 0.00469 2.63316 D50 1.56044 0.00047 -0.00204 0.00000 -0.00203 1.55842 D51 0.20683 0.00144 0.00359 0.00000 0.00361 0.21044 D52 -1.43192 0.00118 -0.00414 0.00000 -0.00413 -1.43605 D53 -2.78554 0.00214 0.00149 0.00000 0.00151 -2.78403 D54 -1.55020 -0.00057 0.00246 0.00000 0.00245 -1.54774 D55 -0.18931 0.00065 -0.00223 0.00000 -0.00226 -0.19157 D56 1.44323 -0.00122 0.00448 0.00000 0.00447 1.44770 D57 2.80412 0.00000 -0.00022 0.00000 -0.00024 2.80388 D58 -1.07512 0.00437 0.03114 0.00000 0.03113 -1.04399 D59 1.63206 0.00557 0.01741 0.00000 0.01744 1.64950 D60 0.84735 -0.00215 -0.01476 0.00000 -0.01469 0.83266 D61 2.89496 -0.00108 -0.01036 0.00000 -0.01028 2.88468 D62 -1.76042 -0.00247 0.00310 0.00000 0.00314 -1.75728 D63 0.28720 -0.00140 0.00750 0.00000 0.00755 0.29474 D64 -2.25372 -0.00026 0.00364 0.00000 0.00362 -2.25010 D65 -0.37358 -0.00046 -0.00117 0.00000 -0.00120 -0.37478 D66 0.46472 0.00096 -0.00475 0.00000 -0.00478 0.45994 D67 2.34486 0.00075 -0.00956 0.00000 -0.00960 2.33526 D68 -1.64298 -0.00258 -0.00768 0.00000 -0.00770 -1.65069 D69 1.06536 -0.00123 -0.01602 0.00000 -0.01599 1.04937 D70 2.25084 0.00001 -0.00193 0.00000 -0.00194 2.24891 D71 0.36408 0.00045 0.00375 0.00000 0.00374 0.36782 D72 -0.44471 -0.00083 -0.00094 0.00000 -0.00094 -0.44565 D73 -2.33148 -0.00039 0.00474 0.00000 0.00474 -2.32673 D74 -0.86140 -0.00071 0.01209 0.00000 0.01204 -0.84936 D75 -2.90019 0.00065 0.00487 0.00000 0.00480 -2.89540 D76 1.73590 -0.00003 0.00391 0.00000 0.00389 1.73980 D77 -0.30289 0.00133 -0.00332 0.00000 -0.00335 -0.30625 D78 1.63979 0.00193 0.00931 0.00000 0.00934 1.64913 D79 -1.08976 0.00195 0.01976 0.00000 0.01975 -1.07001 D80 -2.25523 0.00018 0.00052 0.00000 0.00052 -2.25471 D81 -0.37211 0.00003 -0.00403 0.00000 -0.00403 -0.37614 D82 0.46387 0.00066 -0.00474 0.00000 -0.00475 0.45912 D83 2.34699 0.00051 -0.00929 0.00000 -0.00929 2.33769 D84 0.87891 -0.00116 -0.01310 0.00000 -0.01304 0.86587 D85 2.90457 -0.00144 -0.00109 0.00000 -0.00103 2.90354 D86 -1.73837 -0.00093 -0.00179 0.00000 -0.00178 -1.74014 D87 0.28730 -0.00121 0.01021 0.00000 0.01023 0.29753 D88 1.72963 0.00308 -0.00156 0.00000 -0.00162 1.72801 D89 -0.27798 0.00100 -0.01228 0.00000 -0.01234 -0.29032 D90 -0.89261 0.00294 0.02335 0.00000 0.02322 -0.86939 D91 -2.90022 0.00086 0.01262 0.00000 0.01250 -2.88772 D92 -0.47613 -0.00074 0.00838 0.00000 0.00843 -0.46769 D93 -2.35586 -0.00083 0.01252 0.00000 0.01259 -2.34327 D94 2.25502 0.00041 -0.00365 0.00000 -0.00367 2.25136 D95 0.37529 0.00032 0.00049 0.00000 0.00049 0.37578 D96 1.08036 -0.00275 -0.03742 0.00000 -0.03737 1.04299 D97 -1.64203 -0.00375 -0.01731 0.00000 -0.01734 -1.65937 D98 1.65074 0.00274 0.01676 0.00000 0.01679 1.66753 D99 -1.03033 0.00204 0.03166 0.00000 0.03159 -0.99874 D100 -2.26006 0.00188 0.00483 0.00000 0.00484 -2.25522 D101 -0.37425 0.00107 -0.00032 0.00000 -0.00032 -0.37457 D102 0.41801 0.00176 -0.00043 0.00000 -0.00047 0.41754 D103 2.30382 0.00096 -0.00558 0.00000 -0.00562 2.29819 D104 0.84665 0.00016 -0.01936 0.00000 -0.01925 0.82739 D105 2.91743 -0.00345 -0.01404 0.00000 -0.01390 2.90353 D106 -1.72346 0.00071 -0.00102 0.00000 -0.00098 -1.72445 D107 0.34732 -0.00290 0.00431 0.00000 0.00437 0.35169 D108 1.76270 0.00145 0.00283 0.00000 0.00280 1.76550 D109 -0.33379 0.00294 -0.00445 0.00000 -0.00451 -0.33830 D110 -0.83826 0.00368 0.02544 0.00000 0.02532 -0.81294 D111 -2.93475 0.00517 0.01815 0.00000 0.01801 -2.91674 D112 -0.43828 -0.00134 0.00081 0.00000 0.00085 -0.43743 D113 -2.32502 -0.00034 0.00761 0.00000 0.00766 -2.31736 D114 2.26867 -0.00087 -0.00798 0.00000 -0.00803 2.26064 D115 0.38193 0.00014 -0.00119 0.00000 -0.00122 0.38071 D116 1.06009 -0.00387 -0.03284 0.00000 -0.03274 1.02736 D117 -1.64575 -0.00282 -0.01343 0.00000 -0.01343 -1.65917 D118 -0.05958 -0.00063 0.00805 0.00000 0.00804 -0.05154 D119 -1.64067 -0.00101 0.00870 0.00000 0.00869 -1.63199 D120 0.07459 0.00081 -0.01068 0.00000 -0.01068 0.06391 D121 1.64573 0.00048 -0.00853 0.00000 -0.00851 1.63721 D122 0.02465 0.00029 0.01443 0.00000 0.01443 0.03908 D123 1.60360 0.00191 0.01589 0.00000 0.01588 1.61948 D124 -0.01708 -0.00104 -0.01660 0.00000 -0.01658 -0.03366 D125 -1.61320 -0.00065 -0.01434 0.00000 -0.01432 -1.62752 D126 0.00784 0.00166 0.01578 0.00000 0.01577 0.02360 D127 1.61110 0.00114 0.01455 0.00000 0.01453 1.62563 D128 -0.02894 -0.00196 -0.01487 0.00000 -0.01486 -0.04380 D129 -1.60853 -0.00233 -0.01432 0.00000 -0.01431 -1.62284 D130 -1.91583 0.02596 0.16393 0.00000 0.16403 -1.75180 D131 1.21796 0.02850 0.18291 0.00000 0.18280 1.40076 D132 2.77434 0.00176 -0.13115 0.00000 -0.13119 2.64315 D133 -0.35642 -0.00174 -0.15708 0.00000 -0.15703 -0.51345 D134 -1.38378 0.00923 0.03497 0.00000 0.03500 -1.34878 D135 1.91668 -0.00848 -0.12903 0.00000 -0.12915 1.78752 D136 1.74288 0.01407 0.07028 0.00000 0.07040 1.81328 D137 -1.23985 -0.00364 -0.09372 0.00000 -0.09375 -1.33360 D138 -2.42283 -0.00194 0.09316 0.00000 0.09316 -2.32967 D139 0.71899 -0.00229 0.09678 0.00000 0.09678 0.81578 D140 3.08505 0.00024 0.01036 0.00000 0.01036 3.09540 D141 -0.05678 0.00059 0.00668 0.00000 0.00668 -0.05010 D142 -3.08841 -0.01445 -0.11524 0.00000 -0.11510 3.07967 D143 -0.10988 0.00384 0.05355 0.00000 0.05341 -0.05647 Item Value Threshold Converged? Maximum Force 0.081333 0.000450 NO RMS Force 0.006960 0.000300 NO Maximum Displacement 1.113451 0.001800 NO RMS Displacement 0.165642 0.001200 NO Predicted change in Energy=-4.631775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.413590 0.204527 2.681972 2 48 0 -1.923813 0.332265 -2.777626 3 48 0 2.375284 1.574075 -2.063724 4 48 0 1.242315 -2.799461 -1.877998 5 48 0 -3.915699 -1.215885 0.383599 6 48 0 -2.839957 2.923225 0.143658 7 48 0 0.890314 3.969329 0.796874 8 48 0 3.844412 1.021549 1.676244 9 48 0 2.894222 -2.762971 1.794500 10 48 0 -1.169693 -3.915771 1.147564 11 48 0 -0.854874 4.517857 -2.072292 12 48 0 -3.019693 -3.759360 -1.701244 13 48 0 5.102459 -1.391848 -0.378871 14 16 0 -1.111743 -0.169106 5.486205 15 6 0 -2.936405 -0.619581 5.423995 16 6 0 -2.959747 0.632546 5.745166 17 6 0 -3.570019 1.957433 5.777051 18 6 0 -3.684817 -1.861279 5.139916 19 8 0 -3.710534 -2.095943 3.788926 20 8 0 -2.653553 2.920254 5.432934 21 1 0 -4.147282 -2.940422 3.519814 22 1 0 -3.053417 3.820001 5.406799 23 8 0 -4.195032 -2.565646 6.010838 24 8 0 -4.752304 2.170210 6.079122 25 34 0 -1.506154 5.249304 0.578470 26 34 0 1.807695 4.202007 -1.802478 27 34 0 1.569764 2.109617 2.626513 28 34 0 -2.901393 2.845832 -2.619177 29 34 0 0.686469 -0.361159 -2.915044 30 34 0 4.791358 1.231021 -0.927536 31 34 0 5.079387 -1.278598 2.440891 32 34 0 3.575425 -3.580449 -0.772388 33 34 0 0.409299 -2.469898 2.745278 34 34 0 -0.544161 -4.776117 -1.416574 35 34 0 -3.895195 -3.869709 1.003855 36 34 0 -2.958883 0.832163 1.820138 37 34 0 -4.004683 -1.344833 -2.386387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.666066 0.000000 3 Cd 5.672311 4.531444 0.000000 4 Cd 5.706075 4.543281 4.521718 0.000000 5 Cd 4.423218 4.044468 7.304091 5.850440 0.000000 6 Cd 4.440902 4.010773 5.821639 7.314450 4.283343 7 Cd 4.407662 5.824482 4.015645 7.286656 7.082019 8 Cd 4.450796 7.320142 4.055981 5.831266 8.179019 9 Cd 4.531586 7.327911 5.827963 4.027079 7.124545 10 Cd 4.461274 5.832806 7.281322 4.027152 3.926013 11 Cd 6.434482 4.377135 4.370337 7.614401 6.948082 12 Cd 6.458851 4.370463 7.594913 4.372341 3.408616 13 Cd 6.507225 7.622014 4.367255 4.373725 9.052044 14 S 2.913888 8.318758 8.497028 8.166507 5.915615 15 C 3.816077 8.318530 9.438862 8.690954 5.169157 16 C 4.006155 8.590769 9.504094 9.356742 5.751256 17 C 4.755548 8.861923 9.847404 10.216965 6.267277 18 C 4.583664 8.402395 10.020924 8.626003 4.805454 19 O 4.169815 7.225522 9.206505 7.559079 3.523187 20 O 4.467706 8.639647 9.126953 10.066908 6.648040 21 H 4.953094 7.437207 9.700539 7.629155 3.586572 22 H 5.240708 8.968005 9.503878 10.739593 7.164929 23 O 5.749306 9.528558 11.202897 9.584005 5.793591 24 O 5.850554 9.477363 10.838074 11.133232 6.678662 25 Se 5.573884 5.967838 5.962722 8.852736 6.902358 26 Se 6.405017 5.463512 2.701191 7.024665 8.178614 27 Se 2.750660 6.675985 4.788945 6.670599 6.795581 28 Se 6.424004 2.701627 5.456117 7.041946 5.151992 29 Se 5.732078 2.704310 2.705915 2.707350 5.726391 30 Se 6.416675 7.023112 2.691843 5.453793 9.138887 31 Se 5.694785 8.881025 5.978417 5.974022 9.227565 32 Se 6.493911 7.040733 5.447660 2.697354 7.940051 33 Se 2.798876 6.618006 6.583717 4.709269 5.084848 34 Se 6.451508 5.463650 7.019039 2.703994 5.223327 35 Se 5.615786 5.986863 8.852330 5.987029 2.725421 36 Se 2.759566 4.739273 6.639892 6.671954 2.678365 37 Se 6.401932 2.701064 7.023398 5.468582 2.774413 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.928860 0.000000 8 Cd 7.116598 4.264902 0.000000 9 Cd 8.242507 7.094700 3.903772 0.000000 10 Cd 7.111223 8.157292 7.056761 4.273509 0.000000 11 Cd 3.375475 3.402745 6.954062 9.056393 9.032866 12 Cd 6.934906 9.014509 9.021112 6.941715 3.400393 13 Cd 9.053998 6.918581 3.410377 3.388190 6.931096 14 S 6.410308 6.566940 6.363720 6.033621 5.732771 15 C 6.359461 7.557256 7.919496 7.194691 5.681022 16 C 6.052971 7.102301 7.937507 7.836214 6.710397 17 C 5.762019 6.981723 8.524452 8.940321 7.854187 18 C 6.969065 8.590100 8.774794 7.435632 5.146422 19 O 6.264019 8.179712 8.441527 6.931484 4.091997 20 O 5.292560 5.928962 7.742179 8.735849 8.203504 21 H 6.891290 8.974208 9.108410 7.251964 3.930002 22 H 5.343259 6.068501 8.326368 9.579073 9.029489 23 O 8.147867 9.785298 9.812713 8.250696 5.884467 24 O 6.281229 7.935874 9.726679 10.058013 8.613626 25 Se 2.716382 2.725636 6.907066 9.221637 9.188889 26 Se 5.198403 2.766290 5.134690 7.913894 9.135968 27 Se 5.125638 2.695878 2.694611 5.117475 6.782125 28 Se 2.764601 5.225771 8.202715 9.193931 7.931356 29 Se 5.707759 5.707277 5.741464 5.729108 5.708361 30 Se 7.889738 5.068537 2.778535 5.192357 8.144301 31 Se 9.254653 6.913166 2.720391 2.719582 6.904953 32 Se 9.181179 8.165265 5.219822 2.778708 5.129795 33 Se 6.812626 6.744724 5.013286 2.676699 2.671414 34 Se 8.184429 9.134544 7.901774 5.117249 2.776020 35 Se 6.928017 9.186645 9.180307 6.924318 2.729677 36 Se 2.682773 5.070029 6.807451 6.869097 5.118246 37 Se 5.096473 7.895217 9.149482 8.190594 5.209194 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.563670 0.000000 13 Cd 8.560497 8.562894 0.000000 14 S 8.897442 8.257701 8.631948 0.000000 15 C 9.323109 7.786795 9.944496 1.880476 0.000000 16 C 8.979910 8.645314 10.324784 2.030966 1.292872 17 C 8.691373 9.429182 11.150110 3.263416 2.677147 18 C 10.035831 7.130678 10.387185 3.099045 1.477375 19 O 9.287142 5.778077 9.774208 3.653378 2.335032 20 O 7.881369 9.779969 10.607876 3.453138 3.551130 21 H 9.886228 5.403847 10.156551 4.556466 3.237040 22 H 7.826709 10.390963 11.276332 4.437272 4.441158 23 O 11.254761 7.891931 11.342378 3.940218 2.390752 24 O 9.335253 9.934578 12.308952 4.367796 3.392583 25 Se 2.825901 9.415090 9.417811 7.321243 7.743936 26 Se 2.694779 9.311138 6.646304 8.986359 9.898289 27 Se 5.810099 8.616118 5.811414 4.534413 5.964896 28 Se 2.698702 6.669720 9.329446 8.831190 8.758021 29 Se 5.185631 5.172690 5.195716 8.593686 9.095690 30 Se 6.632774 9.301346 2.697640 8.828535 10.172758 31 Se 9.443684 9.429028 2.822130 6.988205 8.578236 32 Se 9.322009 6.662610 2.697529 8.530931 9.463923 33 Se 8.581133 5.761272 5.740057 3.888431 4.668290 34 Se 9.322257 2.691299 6.664415 8.318357 8.354221 35 Se 9.437028 2.845389 9.434485 6.444652 5.569583 36 Se 5.758663 5.786701 8.646798 4.225460 3.885338 37 Se 6.662664 2.696213 9.325898 8.469306 7.916393 16 17 18 19 20 16 C 0.000000 17 C 1.459032 0.000000 18 C 2.666687 3.873201 0.000000 19 O 3.440234 4.516884 1.371460 0.000000 20 O 2.329132 1.373082 4.900248 5.383513 0.000000 21 H 4.373617 5.423775 2.000788 0.988086 6.343404 22 H 3.206734 1.968026 5.722486 6.168283 0.984946 23 O 3.438741 4.572039 1.230836 2.322123 5.727585 24 O 2.385205 1.238676 4.274874 4.952812 2.320535 25 Se 7.079699 6.490085 8.724320 8.313782 5.505162 26 Se 9.614390 9.560711 10.729770 10.068705 8.596325 27 Se 5.694225 6.030457 7.049527 6.849780 5.135127 28 Se 8.652414 8.469531 9.109016 8.132627 8.056267 29 Se 9.448893 9.952190 9.286597 8.202824 9.571423 30 Se 10.245133 10.742057 10.872987 10.275985 9.936588 31 Se 8.899347 9.819068 9.188881 8.930172 9.294140 32 Se 10.145753 11.163362 9.519559 8.723218 10.934593 33 Se 5.474939 6.680410 4.781892 4.266388 6.757092 34 Se 9.294042 10.307510 7.832468 6.656311 10.516626 35 Se 6.604952 7.539544 4.602722 3.307108 8.201342 36 Se 3.930101 4.158952 4.336189 3.607618 4.183974 37 Se 8.433509 8.816780 7.550779 6.227775 9.008790 21 22 23 24 25 21 H 0.000000 22 H 7.103560 0.000000 23 O 2.519511 6.514955 0.000000 24 O 5.747579 2.461717 4.769020 0.000000 25 Se 9.093880 5.267797 9.890102 7.090520 0.000000 26 Se 10.714608 8.703448 11.953316 10.453775 4.212759 27 Se 7.680201 5.659434 8.157488 7.203660 4.849060 28 Se 8.527613 8.086309 10.268142 8.918674 4.236545 29 Se 8.451339 10.036031 10.409620 10.811249 6.963442 30 Se 10.820311 10.409952 11.971254 11.876734 7.620584 31 Se 9.437010 10.046632 10.020772 11.035994 9.457878 32 Se 8.858489 11.700023 10.364458 12.221471 10.276760 33 Se 4.645829 7.657475 5.645610 7.699823 8.243185 34 Se 6.381237 11.258243 8.566300 11.051941 10.267166 35 Se 2.693914 8.900907 5.182699 7.935591 9.436358 36 Se 4.305065 4.669073 5.534901 4.810995 4.812826 37 Se 6.119595 9.397562 8.487638 9.196701 7.649553 26 27 28 29 30 26 Se 0.000000 27 Se 4.904148 0.000000 28 Se 4.968070 6.931848 0.000000 29 Se 4.828813 6.131378 4.821316 0.000000 30 Se 4.300526 4.876665 8.040378 4.830666 0.000000 31 Se 7.664671 4.881794 10.310580 6.987522 4.210398 32 Se 8.046899 6.924742 9.308968 4.827097 4.965159 33 Se 8.194628 4.725753 8.245911 6.046722 6.810933 34 Se 9.289073 8.260059 8.068265 4.822003 8.049387 35 Se 10.273805 8.261425 7.694965 6.975624 10.256896 36 Se 6.870187 4.773968 4.875006 6.093813 8.232560 37 Se 8.055565 8.254505 4.339714 4.822240 9.280819 31 32 33 34 35 31 Se 0.000000 32 Se 4.229134 0.000000 33 Se 4.829241 4.861240 0.000000 34 Se 7.664005 4.337694 4.852705 0.000000 35 Se 9.451035 7.684327 4.849814 4.231959 0.000000 36 Se 8.333933 8.299971 4.806677 6.910861 4.863188 37 Se 10.287241 8.066041 6.861705 4.968849 4.228560 36 37 36 Se 0.000000 37 Se 4.850553 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.520022 0.091531 2.463277 2 48 0 -1.532566 1.054169 -3.027841 3 48 0 2.839223 1.446328 -1.901939 4 48 0 0.985022 -2.658013 -2.304756 5 48 0 -4.007551 -0.447498 -0.203452 6 48 0 -2.244004 3.442990 0.114402 7 48 0 1.541346 3.748964 1.121104 8 48 0 3.882761 0.255930 1.832357 9 48 0 2.311454 -3.296437 1.443625 10 48 0 -1.819983 -3.649445 0.409459 11 48 0 0.154033 4.891862 -1.768156 12 48 0 -3.377021 -2.874355 -2.512447 13 48 0 4.888192 -2.109736 -0.408938 14 16 0 -1.499383 -0.447873 5.154122 15 6 0 -3.362055 -0.564675 4.923905 16 6 0 -3.203770 0.631524 5.388202 17 6 0 -3.586322 2.031602 5.537227 18 6 0 -4.280063 -1.620193 4.448742 19 8 0 -4.232824 -1.703280 3.080617 20 8 0 -2.497614 2.850932 5.367624 21 1 0 -4.779903 -2.425727 2.686804 22 1 0 -2.739141 3.804234 5.422392 23 8 0 -4.970132 -2.312654 5.196578 24 8 0 -4.737759 2.413991 5.786807 25 34 0 -0.583285 5.442417 0.903728 26 34 0 2.695857 4.090625 -1.369425 27 34 0 1.749606 1.617278 2.758266 28 34 0 -2.089318 3.668699 -2.636625 29 34 0 0.928830 -0.064780 -3.080468 30 34 0 5.062841 0.570189 -0.663422 31 34 0 4.651714 -2.291616 2.397379 32 34 0 3.056987 -3.945262 -1.153378 33 34 0 -0.160261 -2.676899 2.263086 34 34 0 -1.136496 -4.330837 -2.193393 35 34 0 -4.478807 -3.114667 0.099938 36 34 0 -2.846044 1.239922 1.521992 37 34 0 -3.887899 -0.266716 -2.969382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148893 0.0145565 0.0117014 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4086.8508228923 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14639 LenP2D= 38598. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39067969 A.U. after 13 cycles Convg = 0.8197D-08 -V/T = 2.1786 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14639 LenP2D= 38598. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000689197 -0.001624288 -0.001578150 2 48 0.001047173 0.000343580 -0.000093272 3 48 -0.000551078 -0.000249309 -0.000303309 4 48 0.000304448 0.000980115 -0.000298517 5 48 0.001006770 -0.000160765 0.000103106 6 48 0.000944826 0.000402546 0.000749469 7 48 -0.001528304 -0.000118791 0.000655797 8 48 -0.000163228 -0.001473346 -0.000018838 9 48 0.001562444 0.001000944 -0.000418646 10 48 -0.000346455 0.000198013 -0.000991938 11 48 0.000276565 -0.000590471 0.001486002 12 48 0.000970158 0.001450172 -0.000025992 13 48 -0.001144857 0.000854295 0.001287237 14 16 0.005210647 0.005397717 0.002308826 15 6 -0.008686340 -0.008579707 0.002000596 16 6 0.008009847 0.006557846 -0.006532984 17 6 -0.000334256 -0.000383934 0.004872547 18 6 -0.003191367 0.000591050 -0.005137004 19 8 0.002915662 0.002832423 0.005825048 20 8 0.000258840 0.001113360 0.000210445 21 1 -0.000811196 -0.003459797 -0.002575054 22 1 -0.000130674 0.000072855 0.000083478 23 8 -0.001733439 -0.003503896 0.002771064 24 8 -0.001150479 -0.000160889 -0.001253357 25 34 0.000627597 -0.001386212 -0.001493779 26 34 0.000267659 0.000564219 -0.000057686 27 34 0.000590624 0.001008990 0.000019589 28 34 -0.000653877 0.000217271 -0.000243196 29 34 0.000051138 -0.000309072 -0.000893162 30 34 0.001028064 0.000006457 0.000503620 31 34 -0.001432397 0.000139095 -0.001897561 32 34 0.000060772 -0.000665732 0.000472595 33 34 -0.000983350 -0.000039842 0.000900117 34 34 -0.001585958 -0.000744258 0.000884528 35 34 0.000634753 -0.000516582 -0.001473703 36 34 -0.000983668 0.001757453 -0.000767171 37 34 -0.001046263 -0.001521512 0.000919255 ------------------------------------------------------------------- Cartesian Forces: Max 0.008686340 RMS 0.002296483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006515697 RMS 0.001148066 Search for a local minimum. Step number 16 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 16 ITU= 0 -1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00173 0.00239 0.00256 0.00351 0.00449 Eigenvalues --- 0.00975 0.00989 0.01042 0.01185 0.01321 Eigenvalues --- 0.01394 0.01421 0.01647 0.01707 0.01895 Eigenvalues --- 0.02004 0.02039 0.02076 0.02684 0.02699 Eigenvalues --- 0.02738 0.03027 0.03833 0.03871 0.03912 Eigenvalues --- 0.04635 0.04813 0.04886 0.05098 0.06565 Eigenvalues --- 0.06731 0.06865 0.07104 0.07260 0.07499 Eigenvalues --- 0.07581 0.07661 0.07688 0.07879 0.07982 Eigenvalues --- 0.08053 0.08081 0.08791 0.08825 0.08919 Eigenvalues --- 0.09029 0.09060 0.09080 0.09154 0.09172 Eigenvalues --- 0.09237 0.09322 0.09526 0.09589 0.09608 Eigenvalues --- 0.09722 0.09938 0.10048 0.10095 0.10501 Eigenvalues --- 0.10630 0.10821 0.11017 0.11049 0.11062 Eigenvalues --- 0.11203 0.11558 0.11626 0.11778 0.11889 Eigenvalues --- 0.12332 0.12864 0.13174 0.13537 0.13999 Eigenvalues --- 0.14358 0.14867 0.14988 0.15845 0.15914 Eigenvalues --- 0.16084 0.17444 0.17796 0.18247 0.18276 Eigenvalues --- 0.18351 0.19797 0.19843 0.21139 0.23017 Eigenvalues --- 0.24763 0.24924 0.25062 0.25119 0.25954 Eigenvalues --- 0.27324 0.28967 0.34310 0.39239 0.41203 Eigenvalues --- 0.53929 0.56009 0.64380 0.79064 0.81378 RFO step: Lambda=-5.43057290D-03 EMin= 1.72721428D-03 Quartic linear search produced a step of 0.00574. Iteration 1 RMS(Cart)= 0.12131560 RMS(Int)= 0.01080515 Iteration 2 RMS(Cart)= 0.02857818 RMS(Int)= 0.00100205 Iteration 3 RMS(Cart)= 0.00127622 RMS(Int)= 0.00014220 Iteration 4 RMS(Cart)= 0.00000234 RMS(Int)= 0.00014219 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.50645 0.00233 0.00000 0.04960 0.04959 5.55604 R2 5.19799 -0.00012 -0.00001 0.00566 0.00560 5.20360 R3 5.28911 -0.00048 0.00000 0.00578 0.00575 5.29485 R4 5.21482 0.00063 0.00000 0.01505 0.01502 5.22984 R5 5.10534 -0.00002 0.00001 0.01350 0.01353 5.11887 R6 5.11040 -0.00016 0.00000 0.01006 0.01009 5.12049 R7 5.10427 0.00063 0.00003 0.02477 0.02482 5.12909 R8 5.10451 0.00004 0.00001 0.01487 0.01492 5.11943 R9 5.11344 0.00008 0.00001 0.01257 0.01261 5.12605 R10 5.08685 0.00029 0.00001 0.01942 0.01946 5.10631 R11 5.11615 -0.00010 0.00000 0.01026 0.01027 5.12642 R12 5.09726 -0.00007 0.00001 0.01198 0.01201 5.10927 R13 5.10981 0.00060 0.00002 0.01876 0.01878 5.12859 R14 5.15030 0.00019 0.00003 0.00455 0.00457 5.15487 R15 5.06138 0.00045 0.00001 0.01376 0.01375 5.07512 R16 5.24288 -0.00032 0.00003 0.02449 0.02450 5.26738 R17 5.13322 -0.00096 0.00000 -0.01634 -0.01639 5.11683 R18 5.22434 -0.00046 0.00001 0.01750 0.01751 5.24185 R19 5.06971 -0.00053 -0.00002 -0.00428 -0.00430 5.06541 R20 5.15071 -0.00103 0.00000 -0.01559 -0.01563 5.13507 R21 5.22753 -0.00013 0.00002 0.02000 0.02001 5.24754 R22 5.09447 -0.00041 -0.00002 -0.00983 -0.00988 5.08460 R23 5.09208 -0.00013 0.00000 -0.00018 -0.00021 5.09187 R24 5.25067 -0.00075 0.00003 0.02366 0.02368 5.27435 R25 5.14079 -0.00103 0.00000 -0.01124 -0.01127 5.12953 R26 5.13927 -0.00130 0.00000 -0.01467 -0.01469 5.12457 R27 5.25100 -0.00099 0.00003 0.02263 0.02266 5.27366 R28 5.05823 0.00038 0.00001 0.01677 0.01678 5.07501 R29 5.04824 0.00063 -0.00001 0.01283 0.01281 5.06105 R30 5.24592 -0.00062 0.00002 0.01928 0.01928 5.26520 R31 5.15834 -0.00058 0.00000 -0.01060 -0.01062 5.14772 R32 5.09239 -0.00033 0.00001 0.00418 0.00424 5.09663 R33 5.09981 0.00002 0.00002 0.01069 0.01076 5.11057 R34 5.08582 -0.00099 0.00000 -0.00312 -0.00308 5.08274 R35 5.09510 -0.00130 0.00000 -0.00672 -0.00669 5.08841 R36 5.09780 -0.00050 0.00000 -0.00045 -0.00039 5.09741 R37 5.09759 0.00005 0.00001 0.00737 0.00744 5.10503 R38 3.55358 0.00590 0.00008 0.05210 0.05218 3.60577 R39 2.44317 0.00619 0.00003 0.01122 0.01125 2.45442 R40 2.79183 0.00424 -0.00002 0.01677 0.01674 2.80858 R41 2.75717 0.00123 -0.00002 -0.00028 -0.00030 2.75687 R42 2.59475 0.00084 0.00000 -0.00001 -0.00002 2.59473 R43 2.34076 0.00077 -0.00001 0.00135 0.00134 2.34210 R44 2.59168 -0.00313 0.00000 -0.00764 -0.00764 2.58405 R45 2.32594 0.00469 0.00001 0.00882 0.00882 2.33476 R46 1.86721 0.00402 0.00001 0.00728 0.00729 1.87450 R47 1.86128 0.00012 0.00001 -0.00048 -0.00047 1.86081 A1 1.85560 -0.00201 0.00001 -0.01418 -0.01421 1.84139 A2 1.49688 0.00087 0.00004 0.01223 0.01232 1.50920 A3 1.67974 0.00143 -0.00006 -0.00247 -0.00256 1.67718 A4 2.03785 0.00038 0.00001 0.00636 0.00639 2.04425 A5 2.09583 -0.00064 0.00000 -0.00260 -0.00265 2.09317 A6 2.08929 0.00018 0.00000 -0.00181 -0.00180 2.08748 A7 2.20286 0.00029 0.00000 0.00394 0.00388 2.20675 A8 1.86546 -0.00035 0.00000 -0.00814 -0.00809 1.85737 A9 2.20403 0.00002 0.00000 0.00347 0.00346 2.20749 A10 2.20815 0.00025 0.00000 0.00413 0.00407 2.21223 A11 1.84602 -0.00042 -0.00001 -0.00878 -0.00873 1.83729 A12 2.21659 0.00012 0.00000 0.00317 0.00314 2.21973 A13 2.20851 0.00017 0.00000 0.00552 0.00552 2.21403 A14 2.19949 0.00019 0.00000 0.00300 0.00297 2.20246 A15 1.86488 -0.00040 0.00000 -0.00890 -0.00887 1.85601 A16 2.23932 0.00096 -0.00003 0.01240 0.01241 2.25172 A17 1.75402 -0.00096 0.00004 -0.00389 -0.00393 1.75009 A18 2.19259 0.00021 0.00001 -0.00094 -0.00105 2.19153 A19 1.76690 -0.00055 0.00002 -0.01068 -0.01068 1.75623 A20 2.20085 0.00043 -0.00004 0.00879 0.00875 2.20960 A21 2.21643 0.00023 0.00002 0.00452 0.00456 2.22098 A22 1.74852 -0.00065 0.00002 -0.01006 -0.01008 1.73843 A23 2.21421 0.00076 -0.00003 0.01317 0.01317 2.22738 A24 2.22959 -0.00003 0.00002 0.00102 0.00100 2.23059 A25 2.19904 0.00041 0.00002 0.00276 0.00269 2.20173 A26 2.24658 0.00052 -0.00004 0.00331 0.00323 2.24982 A27 1.74409 -0.00077 0.00005 0.00209 0.00207 1.74616 A28 1.75499 -0.00047 0.00005 0.00049 0.00049 1.75548 A29 2.21647 0.00013 -0.00006 0.00090 0.00088 2.21735 A30 2.19929 0.00045 0.00002 0.00255 0.00256 2.20185 A31 2.19812 0.00044 0.00003 0.00772 0.00773 2.20585 A32 2.23004 0.00045 -0.00006 0.00079 0.00071 2.23075 A33 1.75340 -0.00080 0.00005 -0.00135 -0.00140 1.75200 A34 2.34192 0.00040 -0.00003 0.01371 0.01341 2.35533 A35 2.34793 0.00099 -0.00002 0.02069 0.02071 2.36864 A36 2.33768 0.00065 -0.00002 0.01789 0.01783 2.35551 A37 1.80428 0.00249 -0.00017 -0.04885 -0.04903 1.75525 A38 1.34621 -0.00652 -0.00013 -0.08466 -0.08490 1.26131 A39 2.34514 0.00181 0.00006 0.03114 0.03108 2.37622 A40 2.59176 0.00471 0.00006 0.05387 0.05381 2.64556 A41 2.67348 0.00024 -0.00006 0.02832 0.02825 2.70174 A42 1.93060 0.00162 0.00001 0.00507 0.00507 1.93567 A43 2.16584 -0.00098 -0.00001 -0.00241 -0.00242 2.16341 A44 2.18674 -0.00063 0.00000 -0.00264 -0.00265 2.18410 A45 1.92061 -0.00282 -0.00006 -0.04060 -0.04163 1.87899 A46 2.15905 0.00237 0.00005 0.03039 0.02945 2.18850 A47 2.20351 0.00043 0.00003 0.00981 0.00889 2.21240 A48 2.00735 0.00298 0.00007 0.04504 0.04511 2.05246 A49 1.95653 -0.00021 -0.00002 -0.00061 -0.00063 1.95590 A50 1.61323 -0.00006 0.00000 0.00089 0.00076 1.61399 A51 1.64961 0.00035 0.00001 0.00388 0.00385 1.65345 A52 1.88805 -0.00032 0.00001 -0.01016 -0.01020 1.87785 A53 1.34516 -0.00045 -0.00001 -0.02140 -0.02116 1.32401 A54 1.88571 0.00015 -0.00001 -0.00331 -0.00334 1.88237 A55 1.91358 -0.00043 -0.00002 -0.00834 -0.00836 1.90523 A56 1.82551 -0.00017 -0.00002 0.00262 0.00255 1.82805 A57 1.64749 0.00023 0.00000 0.00248 0.00245 1.64994 A58 1.89012 -0.00037 0.00002 -0.01059 -0.01065 1.87947 A59 1.33181 -0.00050 -0.00001 -0.01985 -0.01960 1.31221 A60 1.98564 -0.00030 0.00000 -0.00271 -0.00275 1.98289 A61 1.99286 -0.00017 -0.00001 -0.00358 -0.00363 1.98922 A62 1.97737 -0.00010 -0.00001 -0.00302 -0.00307 1.97430 A63 1.67021 0.00002 0.00000 -0.00021 -0.00021 1.67000 A64 1.88943 -0.00044 0.00001 -0.01149 -0.01148 1.87794 A65 1.34427 -0.00035 0.00002 -0.01418 -0.01401 1.33027 A66 1.60073 0.00029 -0.00001 -0.00093 -0.00097 1.59976 A67 1.65230 0.00020 0.00000 0.00375 0.00374 1.65604 A68 1.89075 -0.00045 0.00001 -0.01253 -0.01253 1.87823 A69 1.33391 -0.00050 0.00002 -0.01077 -0.01057 1.32335 A70 1.94930 -0.00024 -0.00001 -0.00895 -0.00901 1.94029 A71 1.90696 0.00000 0.00000 -0.00105 -0.00112 1.90584 A72 1.85149 -0.00061 -0.00003 -0.00660 -0.00666 1.84483 A73 1.65082 0.00012 0.00000 0.00038 0.00041 1.65123 A74 1.88966 -0.00063 0.00002 -0.01193 -0.01190 1.87776 A75 1.34216 -0.00013 0.00001 -0.00408 -0.00405 1.33810 A76 1.60673 -0.00019 -0.00002 -0.00846 -0.00850 1.59822 A77 1.89979 -0.00049 -0.00001 -0.00964 -0.00968 1.89011 A78 1.90874 0.00026 0.00000 -0.00292 -0.00294 1.90580 A79 1.85113 -0.00021 -0.00001 0.00107 0.00101 1.85214 A80 1.66197 0.00006 0.00000 0.00163 0.00166 1.66363 A81 1.88746 -0.00044 0.00001 -0.01276 -0.01275 1.87471 A82 1.34508 -0.00007 0.00002 -0.00291 -0.00288 1.34221 D1 2.59964 0.00118 0.00008 0.13610 0.13624 2.73588 D2 -1.64736 0.00170 0.00010 0.14538 0.14544 -1.50193 D3 0.43758 0.00192 0.00010 0.14464 0.14472 0.58230 D4 -2.27989 -0.00016 0.00004 0.01049 0.01047 -2.26942 D5 2.02358 0.00018 0.00007 0.01341 0.01344 2.03703 D6 2.37101 -0.00024 -0.00001 0.00159 0.00157 2.37258 D7 0.39129 0.00010 0.00002 0.00451 0.00455 0.39584 D8 -0.40386 -0.00008 -0.00003 -0.00380 -0.00382 -0.40768 D9 -2.38358 0.00027 0.00001 -0.00088 -0.00084 -2.38442 D10 -2.24364 0.00148 -0.00006 0.00517 0.00508 -2.23856 D11 1.99665 0.00236 -0.00002 0.01927 0.01921 2.01586 D12 -0.39093 -0.00031 -0.00002 -0.00414 -0.00416 -0.39509 D13 -2.43382 0.00057 0.00001 0.00996 0.00997 -2.42385 D14 2.38538 -0.00066 -0.00001 0.00105 0.00102 2.38640 D15 0.34249 0.00022 0.00003 0.01514 0.01515 0.35764 D16 -1.89244 -0.00178 -0.00002 -0.01930 -0.01932 -1.91176 D17 2.37561 -0.00140 0.00001 -0.01366 -0.01367 2.36194 D18 2.41932 -0.00009 0.00001 0.00049 0.00050 2.41983 D19 0.40418 0.00030 0.00003 0.00613 0.00616 0.41034 D20 -0.34477 0.00005 -0.00001 -0.00675 -0.00673 -0.35149 D21 -2.35991 0.00044 0.00001 -0.00111 -0.00107 -2.36098 D22 -1.55991 0.00011 -0.00001 0.00220 0.00212 -1.55779 D23 -0.21569 -0.00034 -0.00003 -0.01794 -0.01774 -0.23343 D24 1.43147 -0.00016 -0.00002 -0.00274 -0.00280 1.42867 D25 2.77568 -0.00061 -0.00003 -0.02287 -0.02266 2.75302 D26 0.33984 0.00018 0.00002 0.00156 0.00163 0.34148 D27 2.64680 -0.00043 -0.00001 -0.00923 -0.00921 2.63758 D28 -2.62316 0.00052 0.00002 0.00835 0.00843 -2.61473 D29 -0.31621 -0.00009 0.00000 -0.00244 -0.00242 -0.31862 D30 -1.44809 0.00020 0.00001 -0.00090 -0.00089 -1.44898 D31 -2.81086 0.00026 -0.00001 0.00195 0.00195 -2.80890 D32 1.54316 -0.00004 0.00000 -0.00579 -0.00577 1.53739 D33 0.18039 0.00003 -0.00002 -0.00294 -0.00292 0.17747 D34 1.54788 -0.00021 0.00000 -0.00868 -0.00864 1.53925 D35 0.18895 0.00015 0.00001 0.01271 0.01250 0.20144 D36 -1.43374 0.00013 0.00002 0.00069 0.00071 -1.43304 D37 -2.79268 0.00049 0.00002 0.02208 0.02184 -2.77084 D38 -0.32483 -0.00006 -0.00001 0.00159 0.00155 -0.32328 D39 -2.63925 0.00057 0.00002 0.01255 0.01258 -2.62666 D40 2.62362 -0.00051 -0.00002 -0.01072 -0.01077 2.61285 D41 0.30921 0.00012 0.00000 0.00024 0.00026 0.30946 D42 1.44950 -0.00024 -0.00001 -0.00189 -0.00192 1.44758 D43 2.81407 -0.00061 0.00001 -0.01728 -0.01708 2.79699 D44 -1.53111 0.00009 0.00000 0.00743 0.00737 -1.52374 D45 -0.16654 -0.00028 0.00002 -0.00796 -0.00779 -0.17433 D46 -2.64499 0.00054 0.00002 0.01038 0.01039 -2.63460 D47 -0.33408 -0.00016 -0.00001 -0.00021 -0.00025 -0.33433 D48 0.32225 0.00017 0.00001 0.00636 0.00637 0.32862 D49 2.63316 -0.00053 -0.00001 -0.00423 -0.00427 2.62889 D50 1.55842 -0.00015 0.00001 -0.00319 -0.00314 1.55528 D51 0.21044 0.00032 -0.00001 0.00706 0.00693 0.21737 D52 -1.43605 0.00013 0.00001 -0.00052 -0.00048 -1.43653 D53 -2.78403 0.00060 0.00000 0.00973 0.00959 -2.77444 D54 -1.54774 0.00000 -0.00001 0.00057 0.00050 -1.54725 D55 -0.19157 -0.00011 0.00001 -0.00373 -0.00376 -0.19533 D56 1.44770 -0.00028 -0.00001 -0.00180 -0.00185 1.44585 D57 2.80388 -0.00039 0.00000 -0.00609 -0.00611 2.79777 D58 -1.04399 0.00068 -0.00009 -0.00396 -0.00411 -1.04810 D59 1.64950 0.00106 -0.00005 0.01083 0.01075 1.66025 D60 0.83266 -0.00041 0.00004 0.00466 0.00475 0.83741 D61 2.88468 -0.00047 0.00003 -0.00304 -0.00297 2.88172 D62 -1.75728 -0.00069 -0.00001 -0.01425 -0.01425 -1.77153 D63 0.29474 -0.00075 -0.00002 -0.02195 -0.02197 0.27277 D64 -2.25010 -0.00006 -0.00001 -0.00026 -0.00024 -2.25035 D65 -0.37478 -0.00052 0.00000 -0.01377 -0.01376 -0.38854 D66 0.45994 0.00058 0.00001 0.01873 0.01870 0.47864 D67 2.33526 0.00011 0.00003 0.00523 0.00518 2.34045 D68 -1.65069 -0.00102 0.00002 -0.01737 -0.01735 -1.66804 D69 1.04937 -0.00078 0.00005 -0.01177 -0.01171 1.03766 D70 2.24891 -0.00019 0.00001 -0.00485 -0.00488 2.24403 D71 0.36782 0.00024 -0.00001 0.00667 0.00674 0.37456 D72 -0.44565 -0.00051 0.00000 -0.01197 -0.01201 -0.45766 D73 -2.32673 -0.00007 -0.00001 -0.00045 -0.00039 -2.32712 D74 -0.84936 -0.00003 -0.00004 0.00071 0.00064 -0.84872 D75 -2.89540 0.00053 -0.00001 0.01292 0.01290 -2.88249 D76 1.73980 0.00011 -0.00001 0.00460 0.00463 1.74443 D77 -0.30625 0.00067 0.00001 0.01681 0.01690 -0.28935 D78 1.64913 0.00087 -0.00003 0.01910 0.01907 1.66820 D79 -1.07001 0.00080 -0.00006 0.01130 0.01124 -1.05877 D80 -2.25471 0.00025 0.00000 0.00472 0.00477 -2.24994 D81 -0.37614 -0.00017 0.00001 -0.00675 -0.00680 -0.38294 D82 0.45912 0.00059 0.00001 0.01678 0.01681 0.47593 D83 2.33769 0.00018 0.00003 0.00531 0.00524 2.34294 D84 0.86587 -0.00024 0.00004 -0.00330 -0.00323 0.86264 D85 2.90354 -0.00075 0.00000 -0.01307 -0.01305 2.89049 D86 -1.74014 -0.00028 0.00001 -0.01206 -0.01208 -1.75222 D87 0.29753 -0.00079 -0.00003 -0.02183 -0.02191 0.27562 D88 1.72801 0.00069 0.00000 0.01637 0.01641 1.74442 D89 -0.29032 0.00080 0.00004 0.02268 0.02277 -0.26755 D90 -0.86939 0.00044 -0.00007 -0.00653 -0.00661 -0.87600 D91 -2.88772 0.00055 -0.00004 -0.00022 -0.00025 -2.88797 D92 -0.46769 -0.00069 -0.00002 -0.01870 -0.01870 -0.48640 D93 -2.34327 -0.00022 -0.00004 -0.00649 -0.00651 -2.34977 D94 2.25136 -0.00026 0.00001 -0.00066 -0.00059 2.25077 D95 0.37578 0.00021 0.00000 0.01156 0.01161 0.38739 D96 1.04299 -0.00050 0.00011 0.00866 0.00878 1.05178 D97 -1.65937 -0.00090 0.00005 -0.00989 -0.00985 -1.66922 D98 1.66753 0.00086 -0.00005 0.00294 0.00287 1.67040 D99 -0.99874 0.00056 -0.00009 -0.00547 -0.00559 -1.00433 D100 -2.25522 0.00045 -0.00001 0.00532 0.00531 -2.24991 D101 -0.37457 -0.00006 0.00000 -0.00851 -0.00857 -0.38314 D102 0.41754 0.00063 0.00000 0.01300 0.01304 0.43058 D103 2.29819 0.00011 0.00002 -0.00084 -0.00084 2.29735 D104 0.82739 -0.00016 0.00006 0.00435 0.00441 0.83180 D105 2.90353 -0.00065 0.00004 -0.00588 -0.00580 2.89773 D106 -1.72445 -0.00027 0.00000 -0.00540 -0.00541 -1.72986 D107 0.35169 -0.00076 -0.00001 -0.01563 -0.01563 0.33607 D108 1.76550 0.00005 -0.00001 -0.00059 -0.00061 1.76490 D109 -0.33830 0.00067 0.00001 0.01442 0.01445 -0.32385 D110 -0.81294 0.00003 -0.00008 -0.01880 -0.01890 -0.83183 D111 -2.91674 0.00066 -0.00005 -0.00378 -0.00384 -2.92058 D112 -0.43743 -0.00039 0.00000 -0.01122 -0.01125 -0.44867 D113 -2.31736 0.00029 -0.00002 0.00116 0.00111 -2.31625 D114 2.26064 -0.00014 0.00002 0.00289 0.00292 2.26356 D115 0.38071 0.00053 0.00000 0.01527 0.01528 0.39599 D116 1.02736 -0.00080 0.00010 0.00533 0.00541 1.03276 D117 -1.65917 -0.00104 0.00004 -0.01164 -0.01158 -1.67075 D118 -0.05154 -0.00035 -0.00002 -0.03800 -0.03803 -0.08957 D119 -1.63199 -0.00065 -0.00003 -0.03750 -0.03782 -1.66980 D120 0.06391 0.00043 0.00003 0.04034 0.04037 0.10429 D121 1.63721 0.00060 0.00003 0.03904 0.03936 1.67657 D122 0.03908 0.00000 -0.00004 -0.00383 -0.00392 0.03516 D123 1.61948 0.00023 -0.00005 -0.00201 -0.00203 1.61746 D124 -0.03366 0.00003 0.00005 0.00688 0.00697 -0.02669 D125 -1.62752 -0.00011 0.00004 0.00323 0.00325 -1.62427 D126 0.02360 0.00057 -0.00005 0.01869 0.01863 0.04223 D127 1.62563 0.00058 -0.00004 0.01642 0.01659 1.64222 D128 -0.04380 -0.00058 0.00004 -0.01806 -0.01801 -0.06181 D129 -1.62284 -0.00074 0.00004 -0.02156 -0.02170 -1.64454 D130 -1.75180 0.00140 -0.00049 -0.08289 -0.08408 -1.83588 D131 1.40076 0.00116 -0.00055 -0.10665 -0.10650 1.29426 D132 2.64315 0.00068 0.00039 0.08596 0.08637 2.72953 D133 -0.51345 0.00093 0.00047 0.11761 0.11806 -0.39539 D134 -1.34878 0.00264 -0.00010 0.19382 0.19405 -1.15473 D135 1.78752 -0.00002 0.00038 0.11652 0.11693 1.90445 D136 1.81328 0.00231 -0.00021 0.15089 0.15066 1.96394 D137 -1.33360 -0.00035 0.00028 0.07359 0.07353 -1.26007 D138 -2.32967 -0.00155 -0.00028 -0.30019 -0.30046 -2.63014 D139 0.81578 -0.00244 -0.00029 -0.30856 -0.30885 0.50693 D140 3.09540 -0.00040 -0.00003 -0.00537 -0.00540 3.09000 D141 -0.05010 0.00051 -0.00002 0.00312 0.00310 -0.04700 D142 3.07967 -0.00201 0.00034 -0.04409 -0.04336 3.03631 D143 -0.05647 0.00072 -0.00016 0.03559 0.03505 -0.02142 Item Value Threshold Converged? Maximum Force 0.006516 0.000450 NO RMS Force 0.001148 0.000300 NO Maximum Displacement 1.092091 0.001800 NO RMS Displacement 0.136562 0.001200 NO Predicted change in Energy=-3.874747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.441381 0.290272 2.678014 2 48 0 -1.933030 0.323061 -2.816295 3 48 0 2.388779 1.515647 -2.117732 4 48 0 1.184597 -2.839708 -1.840482 5 48 0 -3.950950 -1.134570 0.399643 6 48 0 -2.816734 2.988598 0.070553 7 48 0 0.916988 3.986658 0.714291 8 48 0 3.820331 1.009550 1.661166 9 48 0 2.816863 -2.745574 1.862179 10 48 0 -1.262182 -3.850262 1.214939 11 48 0 -0.802686 4.489557 -2.134505 12 48 0 -3.082453 -3.715616 -1.650308 13 48 0 5.033172 -1.449611 -0.329003 14 16 0 -1.152236 0.037823 5.519726 15 6 0 -2.932216 -0.634524 5.376811 16 6 0 -3.007930 0.614899 5.723448 17 6 0 -3.658709 1.915385 5.839789 18 6 0 -3.562156 -1.932872 5.021339 19 8 0 -3.293619 -2.177016 3.702964 20 8 0 -2.732482 2.928992 5.834320 21 1 0 -3.569372 -3.055009 3.332777 22 1 0 -3.156120 3.817366 5.865153 23 8 0 -4.138186 -2.688680 5.810905 24 8 0 -4.885332 2.070398 5.926058 25 34 0 -1.446531 5.296539 0.427833 26 34 0 1.863403 4.163553 -1.890331 27 34 0 1.570520 2.168128 2.586577 28 34 0 -2.883386 2.856968 -2.699390 29 34 0 0.671129 -0.414834 -2.942997 30 34 0 4.799273 1.165414 -0.947936 31 34 0 5.016919 -1.285309 2.479655 32 34 0 3.496891 -3.641925 -0.691665 33 34 0 0.327800 -2.400773 2.809821 34 34 0 -0.636016 -4.787376 -1.333154 35 34 0 -3.980865 -3.781514 1.058353 36 34 0 -2.981905 0.944424 1.796569 37 34 0 -4.054426 -1.312875 -2.380098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.693287 0.000000 3 Cd 5.701801 4.537431 0.000000 4 Cd 5.732137 4.546968 4.527255 0.000000 5 Cd 4.420206 4.066810 7.317990 5.856578 0.000000 6 Cd 4.440959 4.027395 5.835712 7.323378 4.288970 7 Cd 4.400527 5.831774 4.036387 7.293679 7.072679 8 Cd 4.439992 7.322574 4.072536 5.833132 8.159748 9 Cd 4.527483 7.339354 5.846448 4.047573 7.108982 10 Cd 4.467474 5.841019 7.295834 4.042715 3.907577 11 Cd 6.397256 4.370608 4.362324 7.599598 6.925625 12 Cd 6.461948 4.357936 7.584126 4.360172 3.408575 13 Cd 6.483832 7.606377 4.357193 4.362163 9.019126 14 S 2.940131 8.377364 8.547134 8.240973 5.951684 15 C 3.787217 8.309171 9.439513 8.596529 5.104906 16 C 3.995901 8.612071 9.561376 9.312606 5.682677 17 C 4.794686 8.968904 10.002702 10.249638 6.243621 18 C 4.491411 8.316958 9.913236 8.392771 4.706221 19 O 3.908106 7.113530 8.933415 7.157051 3.525720 20 O 4.708954 9.069902 9.563471 10.369378 6.894411 21 H 4.626440 7.204169 9.278928 7.029167 3.526608 22 H 5.474309 9.437883 9.988507 11.069565 7.417898 23 O 5.688191 9.400099 11.096888 9.321939 5.633122 24 O 5.785096 9.391379 10.859235 11.012371 6.456481 25 Se 5.579996 5.957897 5.956899 8.846842 6.901599 26 Se 6.417486 5.479024 2.709084 7.036259 8.192728 27 Se 2.753625 6.698520 4.819316 6.695239 6.795375 28 Se 6.439549 2.708787 5.471123 7.052541 5.164888 29 Se 5.773267 2.709648 2.712589 2.712785 5.749337 30 Se 6.432561 7.037345 2.702142 5.468411 9.147256 31 Se 5.684614 8.884578 5.990697 5.980504 9.207162 32 Se 6.505912 7.051185 5.464625 2.703707 7.933985 33 Se 2.801917 6.647090 6.623199 4.748903 5.071482 34 Se 6.473782 5.477090 7.035129 2.713931 5.228228 35 Se 5.633000 6.004503 8.872418 5.997687 2.727839 36 Se 2.767512 4.771241 6.670254 6.701309 2.685640 37 Se 6.419398 2.714199 7.041609 5.483591 2.787376 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.918061 0.000000 8 Cd 7.106146 4.264873 0.000000 9 Cd 8.235780 7.088731 3.892083 0.000000 10 Cd 7.106072 8.149647 7.046193 4.275262 0.000000 11 Cd 3.342387 3.365387 6.920250 9.023400 8.999028 12 Cd 6.926648 8.995103 8.996749 6.934009 3.397227 13 Cd 9.026537 6.898149 3.388102 3.375326 6.912190 14 S 6.416472 6.554935 6.368607 6.072783 5.801766 15 C 6.426253 7.609913 7.880729 7.061238 5.518258 16 C 6.134022 7.201762 7.955063 7.754379 6.581182 17 C 5.928305 7.176203 8.614956 8.915097 7.770152 18 C 7.020457 8.582204 8.628425 7.164681 4.843031 19 O 6.332883 8.040662 8.058004 6.407007 3.621706 20 O 5.764691 6.375890 8.002426 8.875462 8.334191 21 H 6.908963 8.750369 8.597827 6.560671 3.231221 22 H 5.863397 6.568884 8.615579 9.735117 9.165370 23 O 8.181037 9.802570 9.707483 7.998023 5.544689 24 O 6.277669 8.031281 9.752090 9.951508 8.389045 25 Se 2.707711 2.717364 6.902117 9.214633 9.182456 26 Se 5.208577 2.776878 5.137162 7.920004 9.145120 27 Se 5.123627 2.690652 2.694501 5.120800 6.791658 28 Se 2.773869 5.231851 8.207754 9.202675 7.933297 29 Se 5.729749 5.727943 5.757140 5.755539 5.729597 30 Se 7.897144 5.078834 2.791064 5.207929 8.159428 31 Se 9.243169 6.907936 2.714429 2.711806 6.899681 32 Se 9.187310 8.174832 5.222705 2.790699 5.131015 33 Se 6.814471 6.748160 5.014727 2.685581 2.678192 34 Se 8.197054 9.142621 7.901224 5.128497 2.786224 35 Se 6.940128 9.189768 9.174767 6.923035 2.724056 36 Se 2.680497 5.062398 6.803895 6.873579 5.126866 37 Se 5.102964 7.897800 9.150807 8.201473 5.211453 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.529751 0.000000 13 Cd 8.520024 8.529009 0.000000 14 S 8.861567 8.320062 8.641722 0.000000 15 C 9.338682 7.674380 9.831994 1.908089 0.000000 16 C 9.034573 8.551677 10.273933 1.954001 1.298825 17 C 8.852830 9.388386 11.177030 3.148029 2.691500 18 C 10.003419 6.922367 10.136043 3.152736 1.486235 19 O 9.204564 5.573993 9.280158 3.576543 2.304704 20 O 8.346355 10.014636 10.838086 3.309834 3.598312 21 H 9.719373 5.050211 9.486291 4.493429 3.231531 22 H 8.365705 10.641118 11.540066 4.291832 4.484187 23 O 11.215266 7.605187 11.106195 4.053949 2.421231 24 O 9.353770 9.702043 12.243079 4.269950 3.381262 25 Se 2.762487 9.392223 9.384556 7.325849 7.866203 26 Se 2.697023 9.305934 6.632707 9.001371 9.941372 27 Se 5.771461 8.615092 5.794705 4.533758 5.992904 28 Se 2.704396 6.658757 9.318651 8.859928 8.798746 29 Se 5.184481 5.162905 5.189523 8.668750 9.069265 30 Se 6.621165 9.297278 2.697433 8.861296 10.149785 31 Se 9.407835 9.410782 2.813507 7.003654 8.485622 32 Se 9.310701 6.649225 2.701467 8.586984 9.338324 33 Se 8.555759 5.766402 5.735630 3.934570 4.509632 34 Se 9.312971 2.689668 6.654975 8.397082 8.218415 35 Se 9.418375 2.854528 9.413575 6.518614 5.445392 36 Se 5.724536 5.797158 8.630813 4.246352 3.913270 37 Se 6.656001 2.692673 9.317196 8.523750 7.866966 16 17 18 19 20 16 C 0.000000 17 C 1.458874 0.000000 18 C 2.700234 3.935513 0.000000 19 O 3.458145 4.631097 1.367418 0.000000 20 O 2.333064 1.373072 4.998702 5.561373 0.000000 21 H 4.415739 5.567576 2.027433 0.991942 6.539600 22 H 3.209024 1.967428 5.825987 6.373899 0.984698 23 O 3.492673 4.629055 1.235504 2.327769 5.790923 24 O 2.384149 1.239385 4.312248 5.051359 2.319562 25 Se 7.238733 6.753902 8.822729 8.366137 6.040616 26 Se 9.710431 9.762312 10.694591 9.903669 9.072846 27 Se 5.763218 6.163774 7.006471 6.617133 5.444499 28 Se 8.717028 8.625849 9.111144 8.154717 8.535348 29 Se 9.471171 10.065522 9.146354 7.936832 9.990346 30 Se 10.284107 10.870746 10.730569 9.914515 10.287688 31 Se 8.861782 9.838773 8.971065 8.447287 9.437548 32 Se 10.079033 11.168983 9.240639 8.220082 11.161116 33 Se 5.358227 6.610763 4.499055 3.736636 6.849767 34 Se 9.198162 10.272039 7.555797 6.264129 10.738258 35 Se 6.483684 7.444499 4.392955 3.168704 8.330619 36 Se 3.940766 4.212891 4.360581 3.670816 4.506013 37 Se 8.395172 8.839954 7.443655 6.191059 9.339038 21 22 23 24 25 21 H 0.000000 22 H 7.335751 0.000000 23 O 2.568825 6.579972 0.000000 24 O 5.892932 2.458817 4.818746 0.000000 25 Se 9.093597 5.888556 9.999310 7.243191 0.000000 26 Se 10.435687 9.244620 11.928169 10.536730 4.196809 27 Se 7.365899 5.984160 8.159301 7.269093 4.852806 28 Se 8.474024 8.622537 10.234933 8.889591 4.218482 29 Se 8.021079 10.494896 10.243568 10.756894 6.961807 30 Se 10.303917 10.804597 11.849647 11.910599 7.613738 31 Se 8.808180 10.212613 9.842896 11.008771 9.450232 32 Se 8.153078 11.953888 10.074050 12.111422 10.275545 33 Se 3.986159 7.754870 5.388360 7.541820 8.250499 34 Se 5.777247 11.498179 8.228444 10.852737 10.268561 35 Se 2.422838 9.029314 4.879117 7.665343 9.446241 36 Se 4.324409 4.983726 5.536363 4.684392 4.813701 37 Se 5.992266 9.752461 8.306165 9.007173 7.640023 26 27 28 29 30 26 Se 0.000000 27 Se 4.910215 0.000000 28 Se 4.989364 6.946455 0.000000 29 Se 4.846778 6.169018 4.837211 0.000000 30 Se 4.300730 4.891121 8.059293 4.849641 0.000000 31 Se 7.663651 4.880095 10.314833 7.003482 4.219217 32 Se 8.064154 6.943666 9.326012 4.844330 4.987222 33 Se 8.218266 4.740153 8.264803 6.095633 6.843427 34 Se 9.310031 8.283244 8.084137 4.839354 8.070097 35 Se 10.294383 8.279589 7.706785 6.999027 10.275608 36 Se 6.887165 4.779764 4.886837 6.136426 8.253961 37 Se 8.077862 8.271957 4.342910 4.842954 9.304891 31 32 33 34 35 31 Se 0.000000 32 Se 4.233367 0.000000 33 Se 4.831263 4.883032 0.000000 34 Se 7.665354 4.336414 4.877403 0.000000 35 Se 9.445171 7.681073 4.851668 4.233093 0.000000 36 Se 8.331836 8.318696 4.813644 6.939156 4.886448 37 Se 10.291125 8.080697 6.879149 4.985356 4.233502 36 37 36 Se 0.000000 37 Se 4.867263 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.502773 0.129376 2.476661 2 48 0 -1.410229 1.267655 -3.027371 3 48 0 2.986602 1.171242 -1.910742 4 48 0 0.694356 -2.707050 -2.358519 5 48 0 -4.027331 -0.006796 -0.187390 6 48 0 -1.856535 3.674898 0.170425 7 48 0 1.929997 3.555582 1.169993 8 48 0 3.878256 -0.181181 1.825761 9 48 0 1.938970 -3.529275 1.404157 10 48 0 -2.206713 -3.419864 0.365309 11 48 0 0.672189 4.860851 -1.665500 12 48 0 -3.653388 -2.437669 -2.547350 13 48 0 4.608960 -2.594601 -0.437138 14 16 0 -1.520073 -0.291481 5.202894 15 6 0 -3.390701 -0.443632 4.858791 16 6 0 -3.178828 0.725363 5.383678 17 6 0 -3.485694 2.125391 5.655830 18 6 0 -4.293380 -1.471205 4.277276 19 8 0 -3.972195 -1.604906 2.954856 20 8 0 -2.336044 2.849113 5.855477 21 1 0 -4.425731 -2.322797 2.442131 22 1 0 -2.520934 3.806242 5.994578 23 8 0 -5.114638 -2.142969 4.910315 24 8 0 -4.635111 2.587437 5.693656 25 34 0 0.015090 5.470702 0.947475 26 34 0 3.132391 3.811108 -1.319989 27 34 0 1.919654 1.402274 2.783302 28 34 0 -1.692011 3.925543 -2.587193 29 34 0 0.920776 -0.111200 -3.113174 30 34 0 5.107035 0.046208 -0.669922 31 34 0 4.369277 -2.797070 2.358820 32 34 0 2.607377 -4.235208 -1.211735 33 34 0 -0.458850 -2.662851 2.248025 34 34 0 -1.601053 -4.151216 -2.254108 35 34 0 -4.791211 -2.613335 0.064705 36 34 0 -2.698406 1.541920 1.558490 37 34 0 -3.909187 0.210280 -2.963787 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148687 0.0145593 0.0117241 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4091.9777396012 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14641 LenP2D= 38619. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39052384 A.U. after 14 cycles Convg = 0.8869D-08 -V/T = 2.1786 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14641 LenP2D= 38619. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000097945 -0.001866317 -0.000348460 2 48 0.000263791 0.000820620 0.000220797 3 48 -0.000104737 0.000504241 0.000326637 4 48 0.000377468 0.000515382 0.000112888 5 48 0.000551520 0.000793429 -0.000487912 6 48 -0.000529531 -0.000640776 -0.000200185 7 48 0.000424466 -0.000284645 0.000021553 8 48 0.000023504 -0.000306918 -0.000715121 9 48 0.000009270 0.000113704 -0.000716257 10 48 0.002852057 -0.000018246 -0.002561362 11 48 0.001039397 -0.000871062 -0.003765517 12 48 0.001436545 0.001035926 -0.000782850 13 48 -0.000550138 0.000302563 -0.000096253 14 16 0.011160806 -0.000944774 0.000089005 15 6 -0.014125833 -0.003245394 0.005478682 16 6 0.005754170 0.005038614 -0.005217285 17 6 -0.006660151 -0.003352667 0.002440111 18 6 0.006826306 -0.003433147 -0.000176893 19 8 0.002327484 0.004685709 0.006023270 20 8 0.001051561 0.001044240 -0.000280185 21 1 -0.006265271 -0.002551315 -0.001318585 22 1 -0.000461324 -0.000314578 0.000333621 23 8 -0.000596924 0.004831144 -0.001962776 24 8 -0.000866891 0.001145484 -0.000126695 25 34 -0.000645762 0.000873975 0.002761578 26 34 -0.000238141 -0.000788237 0.000590893 27 34 0.000342247 0.000579829 0.000126033 28 34 0.000287887 -0.000807801 0.000703178 29 34 -0.000053199 -0.000486408 -0.000392736 30 34 -0.000463047 -0.000583021 0.001067070 31 34 -0.000912073 0.000224366 -0.001120659 32 34 -0.000552333 0.000629154 0.001004180 33 34 0.000008001 -0.000410464 -0.000483819 34 34 -0.001476015 0.000604154 0.001291786 35 34 0.000152823 -0.001786769 -0.003375587 36 34 -0.000600996 0.000337684 -0.000551963 37 34 0.000115119 -0.001387678 0.002089817 ------------------------------------------------------------------- Cartesian Forces: Max 0.014125833 RMS 0.002687743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033138941 RMS 0.003172214 Search for a local minimum. Step number 17 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 17 16 DE= 1.56D-04 DEPred=-3.87D-03 R=-4.02D-02 Trust test=-4.02D-02 RLast= 6.52D-01 DXMaxT set to 6.84D-01 ITU= -1 0 -1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.49652. Iteration 1 RMS(Cart)= 0.06827820 RMS(Int)= 0.00184891 Iteration 2 RMS(Cart)= 0.00335401 RMS(Int)= 0.00003577 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00003552 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.55604 0.00530 -0.02462 0.00000 -0.02462 5.53142 R2 5.20360 0.00039 -0.00278 0.00000 -0.00277 5.20083 R3 5.29485 0.00126 -0.00285 0.00000 -0.00284 5.29201 R4 5.22984 0.00021 -0.00746 0.00000 -0.00745 5.22239 R5 5.11887 -0.00112 -0.00672 0.00000 -0.00672 5.11214 R6 5.12049 -0.00038 -0.00501 0.00000 -0.00502 5.11548 R7 5.12909 -0.00037 -0.01232 0.00000 -0.01233 5.11676 R8 5.11943 -0.00114 -0.00741 0.00000 -0.00742 5.11201 R9 5.12605 -0.00050 -0.00626 0.00000 -0.00627 5.11978 R10 5.10631 -0.00054 -0.00966 0.00000 -0.00967 5.09664 R11 5.12642 -0.00113 -0.00510 0.00000 -0.00510 5.12132 R12 5.10927 -0.00143 -0.00596 0.00000 -0.00597 5.10330 R13 5.12859 -0.00112 -0.00932 0.00000 -0.00933 5.11926 R14 5.15487 0.00105 -0.00227 0.00000 -0.00227 5.15260 R15 5.07512 0.00183 -0.00683 0.00000 -0.00682 5.06830 R16 5.26738 -0.00054 -0.01216 0.00000 -0.01216 5.25522 R17 5.11683 0.00086 0.00814 0.00000 0.00815 5.12498 R18 5.24185 0.00106 -0.00870 0.00000 -0.00870 5.23316 R19 5.06541 -0.00030 0.00214 0.00000 0.00214 5.06754 R20 5.13507 0.00088 0.00776 0.00000 0.00777 5.14285 R21 5.24754 0.00147 -0.00994 0.00000 -0.00993 5.23761 R22 5.08460 0.00020 0.00490 0.00000 0.00491 5.08950 R23 5.09187 -0.00046 0.00010 0.00000 0.00011 5.09198 R24 5.27435 -0.00113 -0.01176 0.00000 -0.01175 5.26260 R25 5.12953 -0.00092 0.00559 0.00000 0.00560 5.13513 R26 5.12457 -0.00050 0.00730 0.00000 0.00730 5.13188 R27 5.27366 -0.00123 -0.01125 0.00000 -0.01125 5.26241 R28 5.07501 -0.00011 -0.00833 0.00000 -0.00834 5.06668 R29 5.06105 0.00046 -0.00636 0.00000 -0.00635 5.05470 R30 5.26520 -0.00158 -0.00957 0.00000 -0.00957 5.25563 R31 5.14772 0.00043 0.00527 0.00000 0.00528 5.15300 R32 5.09663 -0.00074 -0.00211 0.00000 -0.00212 5.09452 R33 5.11057 -0.00058 -0.00534 0.00000 -0.00535 5.10521 R34 5.08274 -0.00183 0.00153 0.00000 0.00152 5.08426 R35 5.08841 -0.00164 0.00332 0.00000 0.00331 5.09173 R36 5.09741 -0.00080 0.00019 0.00000 0.00018 5.09759 R37 5.10503 -0.00074 -0.00370 0.00000 -0.00371 5.10132 R38 3.60577 0.01041 -0.02591 0.00000 -0.02591 3.57986 R39 2.45442 0.00273 -0.00559 0.00000 -0.00559 2.44884 R40 2.80858 -0.00466 -0.00831 0.00000 -0.00831 2.80026 R41 2.75687 0.00196 0.00015 0.00000 0.00015 2.75702 R42 2.59473 0.00094 0.00001 0.00000 0.00001 2.59474 R43 2.34210 0.00099 -0.00067 0.00000 -0.00067 2.34143 R44 2.58405 -0.00569 0.00379 0.00000 0.00379 2.58784 R45 2.33476 -0.00393 -0.00438 0.00000 -0.00438 2.33038 R46 1.87450 0.00449 -0.00362 0.00000 -0.00362 1.87088 R47 1.86081 -0.00008 0.00023 0.00000 0.00023 1.86104 A1 1.84139 -0.00925 0.00706 0.00000 0.00707 1.84846 A2 1.50920 0.00664 -0.00612 0.00000 -0.00613 1.50307 A3 1.67718 0.00480 0.00127 0.00000 0.00128 1.67846 A4 2.04425 -0.00116 -0.00317 0.00000 -0.00318 2.04107 A5 2.09317 0.00027 0.00132 0.00000 0.00133 2.09451 A6 2.08748 0.00014 0.00090 0.00000 0.00089 2.08838 A7 2.20675 0.00041 -0.00193 0.00000 -0.00192 2.20483 A8 1.85737 -0.00002 0.00402 0.00000 0.00401 1.86138 A9 2.20749 -0.00037 -0.00172 0.00000 -0.00172 2.20578 A10 2.21223 0.00001 -0.00202 0.00000 -0.00201 2.21022 A11 1.83729 0.00017 0.00434 0.00000 0.00432 1.84161 A12 2.21973 -0.00017 -0.00156 0.00000 -0.00155 2.21818 A13 2.21403 0.00069 -0.00274 0.00000 -0.00274 2.21129 A14 2.20246 0.00023 -0.00147 0.00000 -0.00147 2.20099 A15 1.85601 -0.00093 0.00441 0.00000 0.00440 1.86041 A16 2.25172 0.00268 -0.00616 0.00000 -0.00617 2.24555 A17 1.75009 -0.00281 0.00195 0.00000 0.00197 1.75206 A18 2.19153 0.00019 0.00052 0.00000 0.00055 2.19209 A19 1.75623 0.00137 0.00530 0.00000 0.00531 1.76153 A20 2.20960 -0.00208 -0.00435 0.00000 -0.00435 2.20525 A21 2.22098 0.00066 -0.00226 0.00000 -0.00227 2.21872 A22 1.73843 0.00117 0.00501 0.00000 0.00501 1.74345 A23 2.22738 -0.00116 -0.00654 0.00000 -0.00655 2.22083 A24 2.23059 0.00000 -0.00050 0.00000 -0.00049 2.23011 A25 2.20173 0.00067 -0.00134 0.00000 -0.00131 2.20042 A26 2.24982 0.00004 -0.00161 0.00000 -0.00160 2.24822 A27 1.74616 -0.00063 -0.00103 0.00000 -0.00101 1.74515 A28 1.75548 -0.00092 -0.00024 0.00000 -0.00023 1.75525 A29 2.21735 -0.00051 -0.00044 0.00000 -0.00044 2.21691 A30 2.20185 0.00169 -0.00127 0.00000 -0.00127 2.20058 A31 2.20585 0.00121 -0.00384 0.00000 -0.00383 2.20202 A32 2.23075 0.00042 -0.00035 0.00000 -0.00035 2.23040 A33 1.75200 -0.00150 0.00070 0.00000 0.00072 1.75272 A34 2.35533 0.00123 -0.00666 0.00000 -0.00659 2.34874 A35 2.36864 0.00081 -0.01028 0.00000 -0.01030 2.35834 A36 2.35551 0.00015 -0.00885 0.00000 -0.00884 2.34666 A37 1.75525 0.03314 0.02434 0.00000 0.02434 1.77959 A38 1.26131 0.00717 0.04216 0.00000 0.04218 1.30349 A39 2.37622 0.00482 -0.01543 0.00000 -0.01541 2.36082 A40 2.64556 -0.01196 -0.02672 0.00000 -0.02669 2.61888 A41 2.70174 -0.01279 -0.01403 0.00000 -0.01403 2.68771 A42 1.93567 0.00000 -0.00252 0.00000 -0.00251 1.93315 A43 2.16341 0.00119 0.00120 0.00000 0.00121 2.16462 A44 2.18410 -0.00119 0.00131 0.00000 0.00132 2.18541 A45 1.87899 0.00462 0.02067 0.00000 0.02091 1.89990 A46 2.18850 -0.00373 -0.01462 0.00000 -0.01438 2.17412 A47 2.21240 -0.00028 -0.00441 0.00000 -0.00418 2.20822 A48 2.05246 -0.00335 -0.02240 0.00000 -0.02240 2.03006 A49 1.95590 -0.00103 0.00031 0.00000 0.00031 1.95621 A50 1.61399 0.00051 -0.00038 0.00000 -0.00035 1.61364 A51 1.65345 0.00009 -0.00191 0.00000 -0.00190 1.65156 A52 1.87785 -0.00058 0.00506 0.00000 0.00508 1.88293 A53 1.32401 0.00084 0.01050 0.00000 0.01044 1.33445 A54 1.88237 0.00003 0.00166 0.00000 0.00166 1.88403 A55 1.90523 0.00086 0.00415 0.00000 0.00415 1.90938 A56 1.82805 -0.00044 -0.00126 0.00000 -0.00125 1.82680 A57 1.64994 0.00021 -0.00122 0.00000 -0.00121 1.64873 A58 1.87947 -0.00100 0.00529 0.00000 0.00531 1.88478 A59 1.31221 0.00087 0.00973 0.00000 0.00967 1.32188 A60 1.98289 -0.00014 0.00136 0.00000 0.00137 1.98427 A61 1.98922 0.00003 0.00180 0.00000 0.00181 1.99104 A62 1.97430 -0.00027 0.00152 0.00000 0.00153 1.97583 A63 1.67000 -0.00003 0.00010 0.00000 0.00010 1.67011 A64 1.87794 0.00007 0.00570 0.00000 0.00570 1.88365 A65 1.33027 0.00000 0.00695 0.00000 0.00691 1.33718 A66 1.59976 0.00022 0.00048 0.00000 0.00049 1.60024 A67 1.65604 -0.00045 -0.00186 0.00000 -0.00185 1.65419 A68 1.87823 -0.00045 0.00622 0.00000 0.00622 1.88445 A69 1.32335 0.00012 0.00525 0.00000 0.00520 1.32855 A70 1.94029 0.00078 0.00447 0.00000 0.00449 1.94478 A71 1.90584 0.00073 0.00055 0.00000 0.00057 1.90642 A72 1.84483 -0.00240 0.00331 0.00000 0.00332 1.84814 A73 1.65123 0.00000 -0.00020 0.00000 -0.00021 1.65102 A74 1.87776 -0.00055 0.00591 0.00000 0.00591 1.88367 A75 1.33810 -0.00045 0.00201 0.00000 0.00201 1.34011 A76 1.59822 -0.00038 0.00422 0.00000 0.00423 1.60245 A77 1.89011 -0.00108 0.00480 0.00000 0.00481 1.89493 A78 1.90580 0.00043 0.00146 0.00000 0.00146 1.90727 A79 1.85214 -0.00068 -0.00050 0.00000 -0.00049 1.85165 A80 1.66363 0.00054 -0.00082 0.00000 -0.00083 1.66280 A81 1.87471 -0.00018 0.00633 0.00000 0.00633 1.88105 A82 1.34221 0.00070 0.00143 0.00000 0.00143 1.34363 D1 2.73588 -0.00784 -0.06765 0.00000 -0.06766 2.66822 D2 -1.50193 -0.00787 -0.07221 0.00000 -0.07220 -1.57413 D3 0.58230 -0.00719 -0.07186 0.00000 -0.07185 0.51045 D4 -2.26942 0.00153 -0.00520 0.00000 -0.00518 -2.27460 D5 2.03703 0.00160 -0.00668 0.00000 -0.00667 2.03036 D6 2.37258 -0.00091 -0.00078 0.00000 -0.00078 2.37180 D7 0.39584 -0.00084 -0.00226 0.00000 -0.00226 0.39358 D8 -0.40768 0.00129 0.00190 0.00000 0.00189 -0.40579 D9 -2.38442 0.00136 0.00042 0.00000 0.00041 -2.38401 D10 -2.23856 0.00750 -0.00252 0.00000 -0.00251 -2.24107 D11 2.01586 0.00953 -0.00954 0.00000 -0.00953 2.00633 D12 -0.39509 0.00040 0.00206 0.00000 0.00206 -0.39302 D13 -2.42385 0.00243 -0.00495 0.00000 -0.00495 -2.42880 D14 2.38640 -0.00177 -0.00051 0.00000 -0.00050 2.38590 D15 0.35764 0.00026 -0.00752 0.00000 -0.00752 0.35012 D16 -1.91176 -0.00950 0.00959 0.00000 0.00960 -1.90216 D17 2.36194 -0.00834 0.00679 0.00000 0.00679 2.36873 D18 2.41983 -0.00163 -0.00025 0.00000 -0.00025 2.41958 D19 0.41034 -0.00047 -0.00306 0.00000 -0.00306 0.40729 D20 -0.35149 0.00090 0.00334 0.00000 0.00333 -0.34816 D21 -2.36098 0.00206 0.00053 0.00000 0.00052 -2.36045 D22 -1.55779 -0.00079 -0.00105 0.00000 -0.00104 -1.55883 D23 -0.23343 0.00019 0.00881 0.00000 0.00875 -0.22468 D24 1.42867 -0.00070 0.00139 0.00000 0.00140 1.43007 D25 2.75302 0.00028 0.01125 0.00000 0.01119 2.76421 D26 0.34148 0.00085 -0.00081 0.00000 -0.00083 0.34065 D27 2.63758 0.00036 0.00458 0.00000 0.00457 2.64215 D28 -2.61473 0.00069 -0.00419 0.00000 -0.00420 -2.61893 D29 -0.31862 0.00020 0.00120 0.00000 0.00119 -0.31743 D30 -1.44898 0.00018 0.00044 0.00000 0.00044 -1.44854 D31 -2.80890 -0.00071 -0.00097 0.00000 -0.00097 -2.80988 D32 1.53739 0.00036 0.00286 0.00000 0.00286 1.54025 D33 0.17747 -0.00053 0.00145 0.00000 0.00144 0.17891 D34 1.53925 0.00041 0.00429 0.00000 0.00428 1.54353 D35 0.20144 -0.00050 -0.00620 0.00000 -0.00615 0.19529 D36 -1.43304 0.00036 -0.00035 0.00000 -0.00035 -1.43339 D37 -2.77084 -0.00055 -0.01084 0.00000 -0.01078 -2.78162 D38 -0.32328 -0.00060 -0.00077 0.00000 -0.00077 -0.32404 D39 -2.62666 -0.00025 -0.00625 0.00000 -0.00625 -2.63291 D40 2.61285 -0.00050 0.00535 0.00000 0.00536 2.61820 D41 0.30946 -0.00015 -0.00013 0.00000 -0.00013 0.30933 D42 1.44758 0.00000 0.00095 0.00000 0.00096 1.44853 D43 2.79699 -0.00001 0.00848 0.00000 0.00843 2.80542 D44 -1.52374 -0.00008 -0.00366 0.00000 -0.00364 -1.52739 D45 -0.17433 -0.00009 0.00387 0.00000 0.00383 -0.17050 D46 -2.63460 0.00051 -0.00516 0.00000 -0.00516 -2.63976 D47 -0.33433 0.00008 0.00012 0.00000 0.00013 -0.33420 D48 0.32862 0.00040 -0.00316 0.00000 -0.00316 0.32546 D49 2.62889 -0.00003 0.00212 0.00000 0.00213 2.63102 D50 1.55528 -0.00001 0.00156 0.00000 0.00155 1.55683 D51 0.21737 0.00001 -0.00344 0.00000 -0.00341 0.21396 D52 -1.43653 0.00002 0.00024 0.00000 0.00023 -1.43630 D53 -2.77444 0.00004 -0.00476 0.00000 -0.00473 -2.77917 D54 -1.54725 0.00013 -0.00025 0.00000 -0.00023 -1.54748 D55 -0.19533 -0.00035 0.00187 0.00000 0.00188 -0.19345 D56 1.44585 0.00016 0.00092 0.00000 0.00093 1.44678 D57 2.79777 -0.00032 0.00304 0.00000 0.00304 2.80081 D58 -1.04810 0.00160 0.00204 0.00000 0.00206 -1.04605 D59 1.66025 0.00139 -0.00534 0.00000 -0.00533 1.65492 D60 0.83741 -0.00137 -0.00236 0.00000 -0.00237 0.83504 D61 2.88172 -0.00175 0.00147 0.00000 0.00146 2.88318 D62 -1.77153 -0.00073 0.00708 0.00000 0.00707 -1.76446 D63 0.27277 -0.00111 0.01091 0.00000 0.01091 0.28368 D64 -2.25035 -0.00001 0.00012 0.00000 0.00011 -2.25023 D65 -0.38854 -0.00029 0.00683 0.00000 0.00683 -0.38171 D66 0.47864 0.00069 -0.00929 0.00000 -0.00927 0.46937 D67 2.34045 0.00040 -0.00257 0.00000 -0.00256 2.33789 D68 -1.66804 0.00184 0.00861 0.00000 0.00861 -1.65942 D69 1.03766 0.00215 0.00581 0.00000 0.00581 1.04347 D70 2.24403 -0.00083 0.00242 0.00000 0.00243 2.24646 D71 0.37456 0.00026 -0.00335 0.00000 -0.00337 0.37119 D72 -0.45766 -0.00017 0.00596 0.00000 0.00597 -0.45168 D73 -2.32712 0.00091 0.00019 0.00000 0.00017 -2.32695 D74 -0.84872 -0.00091 -0.00032 0.00000 -0.00031 -0.84903 D75 -2.88249 0.00049 -0.00641 0.00000 -0.00641 -2.88890 D76 1.74443 -0.00066 -0.00230 0.00000 -0.00231 1.74212 D77 -0.28935 0.00075 -0.00839 0.00000 -0.00841 -0.29776 D78 1.66820 -0.00150 -0.00947 0.00000 -0.00947 1.65873 D79 -1.05877 -0.00168 -0.00558 0.00000 -0.00558 -1.06435 D80 -2.24994 -0.00002 -0.00237 0.00000 -0.00238 -2.25232 D81 -0.38294 -0.00063 0.00338 0.00000 0.00339 -0.37955 D82 0.47593 -0.00023 -0.00835 0.00000 -0.00835 0.46758 D83 2.34294 -0.00085 -0.00260 0.00000 -0.00258 2.34036 D84 0.86264 -0.00062 0.00160 0.00000 0.00159 0.86424 D85 2.89049 0.00016 0.00648 0.00000 0.00648 2.89697 D86 -1.75222 -0.00097 0.00600 0.00000 0.00601 -1.74622 D87 0.27562 -0.00019 0.01088 0.00000 0.01089 0.28651 D88 1.74442 0.00070 -0.00815 0.00000 -0.00816 1.73626 D89 -0.26755 0.00051 -0.01131 0.00000 -0.01132 -0.27887 D90 -0.87600 0.00067 0.00328 0.00000 0.00329 -0.87271 D91 -2.88797 0.00047 0.00012 0.00000 0.00012 -2.88785 D92 -0.48640 -0.00035 0.00929 0.00000 0.00928 -0.47711 D93 -2.34977 -0.00043 0.00323 0.00000 0.00323 -2.34655 D94 2.25077 -0.00026 0.00029 0.00000 0.00028 2.25105 D95 0.38739 -0.00034 -0.00576 0.00000 -0.00578 0.38161 D96 1.05178 -0.00022 -0.00436 0.00000 -0.00437 1.04741 D97 -1.66922 -0.00052 0.00489 0.00000 0.00489 -1.66433 D98 1.67040 0.00093 -0.00143 0.00000 -0.00142 1.66898 D99 -1.00433 -0.00008 0.00278 0.00000 0.00278 -1.00155 D100 -2.24991 0.00024 -0.00264 0.00000 -0.00264 -2.25255 D101 -0.38314 -0.00012 0.00426 0.00000 0.00427 -0.37887 D102 0.43058 0.00043 -0.00647 0.00000 -0.00648 0.42410 D103 2.29735 0.00007 0.00042 0.00000 0.00042 2.29777 D104 0.83180 0.00017 -0.00219 0.00000 -0.00219 0.82961 D105 2.89773 0.00003 0.00288 0.00000 0.00287 2.90060 D106 -1.72986 -0.00022 0.00269 0.00000 0.00269 -1.72717 D107 0.33607 -0.00035 0.00776 0.00000 0.00775 0.34382 D108 1.76490 0.00028 0.00030 0.00000 0.00030 1.76520 D109 -0.32385 0.00033 -0.00717 0.00000 -0.00718 -0.33103 D110 -0.83183 0.00037 0.00938 0.00000 0.00939 -0.82245 D111 -2.92058 0.00041 0.00191 0.00000 0.00191 -2.91867 D112 -0.44867 -0.00026 0.00558 0.00000 0.00559 -0.44308 D113 -2.31625 0.00031 -0.00055 0.00000 -0.00055 -2.31680 D114 2.26356 -0.00005 -0.00145 0.00000 -0.00145 2.26211 D115 0.39599 0.00052 -0.00759 0.00000 -0.00759 0.38840 D116 1.03276 -0.00228 -0.00268 0.00000 -0.00268 1.03009 D117 -1.67075 -0.00276 0.00575 0.00000 0.00574 -1.66501 D118 -0.08957 0.00186 0.01888 0.00000 0.01888 -0.07068 D119 -1.66980 0.00135 0.01878 0.00000 0.01885 -1.65095 D120 0.10429 -0.00176 -0.02005 0.00000 -0.02005 0.08424 D121 1.67657 -0.00100 -0.01954 0.00000 -0.01962 1.65696 D122 0.03516 -0.00016 0.00195 0.00000 0.00196 0.03712 D123 1.61746 -0.00017 0.00101 0.00000 0.00100 1.61846 D124 -0.02669 0.00051 -0.00346 0.00000 -0.00347 -0.03016 D125 -1.62427 -0.00033 -0.00161 0.00000 -0.00161 -1.62587 D126 0.04223 0.00025 -0.00925 0.00000 -0.00925 0.03299 D127 1.64222 0.00020 -0.00824 0.00000 -0.00829 1.63393 D128 -0.06181 -0.00014 0.00894 0.00000 0.00895 -0.05287 D129 -1.64454 0.00019 0.01078 0.00000 0.01082 -1.63372 D130 -1.83588 0.00088 0.04175 0.00000 0.04192 -1.79396 D131 1.29426 0.00204 0.05288 0.00000 0.05271 1.34697 D132 2.72953 0.00375 -0.04289 0.00000 -0.04289 2.68664 D133 -0.39539 0.00162 -0.05862 0.00000 -0.05862 -0.45401 D134 -1.15473 -0.00597 -0.09635 0.00000 -0.09644 -1.25117 D135 1.90445 0.00175 -0.05806 0.00000 -0.05806 1.84639 D136 1.96394 -0.00321 -0.07480 0.00000 -0.07480 1.88913 D137 -1.26007 0.00452 -0.03651 0.00000 -0.03642 -1.29649 D138 -2.63014 -0.00034 0.14919 0.00000 0.14919 -2.48095 D139 0.50693 -0.00024 0.15335 0.00000 0.15335 0.66028 D140 3.09000 0.00034 0.00268 0.00000 0.00268 3.09268 D141 -0.04700 0.00023 -0.00154 0.00000 -0.00154 -0.04854 D142 3.03631 0.00791 0.02153 0.00000 0.02144 3.05775 D143 -0.02142 0.00026 -0.01740 0.00000 -0.01731 -0.03873 Item Value Threshold Converged? Maximum Force 0.033139 0.000450 NO RMS Force 0.003172 0.000300 NO Maximum Displacement 0.551162 0.001800 NO RMS Displacement 0.068111 0.001200 NO Predicted change in Energy=-1.613533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.426015 0.247400 2.681540 2 48 0 -1.929479 0.327501 -2.795040 3 48 0 2.381354 1.545118 -2.091117 4 48 0 1.213174 -2.819814 -1.858788 5 48 0 -3.932851 -1.175674 0.394894 6 48 0 -2.828327 2.955925 0.109622 7 48 0 0.904043 3.978298 0.756105 8 48 0 3.833491 1.015764 1.667838 9 48 0 2.856956 -2.754422 1.828253 10 48 0 -1.214893 -3.883463 1.183278 11 48 0 -0.829748 4.503769 -2.101943 12 48 0 -3.051371 -3.738004 -1.672939 13 48 0 5.068147 -1.420793 -0.355214 14 16 0 -1.129471 -0.065760 5.505544 15 6 0 -2.935753 -0.626969 5.400371 16 6 0 -2.984959 0.624299 5.733811 17 6 0 -3.615395 1.937971 5.807014 18 6 0 -3.626064 -1.898167 5.078869 19 8 0 -3.501158 -2.142604 3.737238 20 8 0 -2.686318 2.934043 5.633820 21 1 0 -3.861035 -3.006070 3.413094 22 1 0 -3.097982 3.828695 5.635588 23 8 0 -4.173330 -2.626758 5.909774 24 8 0 -4.826363 2.116050 5.999492 25 34 0 -1.476258 5.273443 0.504696 26 34 0 1.834808 4.183176 -1.846508 27 34 0 1.571492 2.139169 2.606973 28 34 0 -2.893672 2.851291 -2.656896 29 34 0 0.677829 -0.388003 -2.928489 30 34 0 4.795283 1.198578 -0.939248 31 34 0 5.049795 -1.281831 2.458971 32 34 0 3.536563 -3.611475 -0.732684 33 34 0 0.370293 -2.435646 2.778811 34 34 0 -0.590019 -4.782342 -1.373361 35 34 0 -3.937081 -3.826234 1.034487 36 34 0 -2.969501 0.888129 1.811214 37 34 0 -4.030423 -1.329407 -2.380081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.679766 0.000000 3 Cd 5.687147 4.534466 0.000000 4 Cd 5.719206 4.545154 4.524517 0.000000 5 Cd 4.421741 4.055702 7.311098 5.853534 0.000000 6 Cd 4.440943 4.019155 5.828757 7.318985 4.286195 7 Cd 4.404084 5.828190 4.026100 7.290237 7.077390 8 Cd 4.445375 7.321394 4.064316 5.832222 8.169385 9 Cd 4.529562 7.333692 5.837269 4.037396 7.116772 10 Cd 4.464431 5.836939 7.288631 4.034975 3.916754 11 Cd 6.415714 4.373901 4.366338 7.607071 6.936824 12 Cd 6.460451 4.364182 7.589516 4.366229 3.408589 13 Cd 6.495425 7.614201 4.362207 4.367930 9.035525 14 S 2.927101 8.348314 8.522328 8.204035 5.933767 15 C 3.802019 8.311941 9.439914 8.643932 5.133233 16 C 4.000826 8.599036 9.532823 9.334549 5.713356 17 C 4.774806 8.912422 9.924505 10.233090 6.251928 18 C 4.537726 8.356461 9.967646 8.508745 4.749287 19 O 4.035236 7.158369 9.064930 7.348405 3.506076 20 O 4.587264 8.855086 9.342648 10.220181 6.774213 21 H 4.787442 7.306472 9.485624 7.319497 3.530586 22 H 5.356444 9.203220 9.743706 10.906623 7.294216 23 O 5.720546 9.462362 11.152698 9.455276 5.707659 24 O 5.819255 9.430516 10.850580 11.072097 6.560893 25 Se 5.576985 5.962886 5.959850 8.849854 6.902030 26 Se 6.411308 5.471362 2.705160 7.030537 8.185784 27 Se 2.752160 6.687352 4.804250 6.683033 6.795533 28 Se 6.431833 2.705230 5.463707 7.047311 5.158465 29 Se 5.752793 2.706993 2.709270 2.710085 5.737916 30 Se 6.424702 7.030303 2.697025 5.461184 9.143158 31 Se 5.689690 8.882840 5.984607 5.977298 9.217354 32 Se 6.499989 7.046024 5.456217 2.700550 7.937047 33 Se 2.800411 6.632627 6.603563 4.729202 5.078153 34 Se 6.462772 5.470449 7.027160 2.708996 5.225831 35 Se 5.624488 5.995769 8.862474 5.992416 2.726640 36 Se 2.763570 4.755368 6.655183 6.686743 2.682031 37 Se 6.410779 2.707674 7.032587 5.476164 2.780943 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.923490 0.000000 8 Cd 7.111405 4.264919 0.000000 9 Cd 8.239187 7.091748 3.897904 0.000000 10 Cd 7.108666 8.153505 7.051482 4.274422 0.000000 11 Cd 3.358743 3.383872 6.937091 9.039888 9.015912 12 Cd 6.930798 9.004825 9.008908 6.937875 3.398791 13 Cd 9.040246 6.908326 3.399107 3.381635 6.921582 14 S 6.413475 6.561002 6.366213 6.053344 5.767507 15 C 6.390673 7.584308 7.902723 7.130327 5.599106 16 C 6.090362 7.152007 7.948373 7.797251 6.645330 17 C 5.840889 7.078131 8.571414 8.929750 7.812198 18 C 6.992282 8.587258 8.704658 7.302686 4.993073 19 O 6.293433 8.109155 8.249532 6.666646 3.844517 20 O 5.526067 6.145996 7.868718 8.807320 8.273501 21 H 6.893824 8.862672 8.855890 6.906986 3.569869 22 H 5.600959 6.312523 8.467641 9.658910 9.102004 23 O 8.161932 9.796264 9.765816 8.130193 5.715892 24 O 6.275994 7.987404 9.745097 10.007704 8.498987 25 Se 2.712022 2.721477 6.904648 9.218198 9.185734 26 Se 5.203597 2.771623 5.135938 7.917002 9.140620 27 Se 5.124672 2.693250 2.694560 5.119185 6.786969 28 Se 2.769267 5.228897 8.205316 9.198386 7.932347 29 Se 5.718838 5.717690 5.749346 5.742397 5.719026 30 Se 7.893531 5.073737 2.784846 5.200229 8.151961 31 Se 9.248937 6.910570 2.717394 2.715671 6.902333 32 Se 9.184338 8.170148 5.221304 2.784745 5.130422 33 Se 6.813573 6.746474 5.014004 2.681170 2.674830 34 Se 8.190851 9.138690 7.901542 5.122931 2.781160 35 Se 6.934147 9.188291 9.177574 6.923712 2.726851 36 Se 2.681628 5.066235 6.805699 6.871395 5.122601 37 Se 5.099777 7.896603 9.150225 8.196142 5.210368 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.546723 0.000000 13 Cd 8.540297 8.545902 0.000000 14 S 8.879430 8.289131 8.636843 0.000000 15 C 9.329761 7.728106 9.890365 1.894379 0.000000 16 C 9.005235 8.596165 10.301026 1.992768 1.295869 17 C 8.768965 9.406621 11.165046 3.207123 2.684435 18 C 10.018394 7.021551 10.263842 3.126139 1.481836 19 O 9.241577 5.658412 9.523768 3.614566 2.320096 20 O 8.108817 9.901425 10.722167 3.382166 3.577363 21 H 9.798062 5.201828 9.820567 4.526059 3.235048 22 H 8.091353 10.520061 11.407563 4.365630 4.464817 23 O 11.234392 7.745398 11.229840 3.998398 2.406292 24 O 9.343841 9.812581 12.279775 4.321029 3.384894 25 Se 2.793732 9.403683 9.401142 7.323648 7.804654 26 Se 2.695902 9.308596 6.639496 8.994058 9.920333 27 Se 5.790611 8.615664 5.802971 4.534162 5.980790 28 Se 2.701563 6.664221 9.324109 8.845734 8.776082 29 Se 5.185114 5.167770 5.192618 8.631517 9.082124 30 Se 6.626999 9.299361 2.697528 8.845146 10.163282 31 Se 9.425717 9.419891 2.817673 6.995982 8.535201 32 Se 9.316477 6.655897 2.699504 8.559174 9.402793 33 Se 8.568392 5.763852 5.737758 3.911615 4.590624 34 Se 9.317734 2.690472 6.659690 8.358019 8.285713 35 Se 9.427707 2.849986 9.423987 6.481836 5.504444 36 Se 5.741445 5.791988 8.638768 4.235999 3.895986 37 Se 6.659401 2.694427 9.321610 8.496788 7.888419 16 17 18 19 20 16 C 0.000000 17 C 1.458952 0.000000 18 C 2.683803 3.904647 0.000000 19 O 3.450873 4.576911 1.369425 0.000000 20 O 2.331116 1.373077 4.953923 5.480268 0.000000 21 H 4.396910 5.498612 2.014315 0.990027 6.449538 22 H 3.207893 1.967725 5.778041 6.278750 0.984821 23 O 3.465914 4.599848 1.233186 2.325109 5.762800 24 O 2.384675 1.239033 4.289779 5.001009 2.320047 25 Se 7.157818 6.619354 8.773637 8.339502 5.765843 26 Se 9.662142 9.660335 10.712829 9.983298 8.829283 27 Se 5.730025 6.097913 7.030287 6.733710 5.284182 28 Se 8.681693 8.543583 9.106910 8.135906 8.293722 29 Se 9.459187 10.007544 9.215306 8.060674 9.780931 30 Se 10.266045 10.807324 10.804010 10.092767 10.108977 31 Se 8.883422 9.831686 9.083736 8.688711 9.364866 32 Se 10.113733 11.167565 9.381514 8.465655 11.049907 33 Se 5.417842 6.647124 4.642200 3.999074 6.806432 34 Se 9.245507 10.289475 7.692029 6.446795 10.631917 35 Se 6.541975 7.490432 4.491236 3.213955 8.271616 36 Se 3.931490 4.181599 4.344202 3.630092 4.344914 37 Se 8.411017 8.824768 7.491524 6.193787 9.176396 21 22 23 24 25 21 H 0.000000 22 H 7.227430 0.000000 23 O 2.544566 6.550147 0.000000 24 O 5.818714 2.460260 4.788395 0.000000 25 Se 9.093749 5.571655 9.944960 7.168341 0.000000 26 Se 10.573141 8.968826 11.942899 10.497806 4.204760 27 Se 7.525667 5.816442 8.162446 7.241703 4.850981 28 Se 8.490539 8.352386 10.248628 8.899939 4.227476 29 Se 8.226253 10.265511 10.327664 10.783100 6.962673 30 Se 10.561902 10.604227 11.915465 11.898064 7.617199 31 Se 9.126129 10.128902 9.938959 11.028118 9.454109 32 Se 8.501673 11.829126 10.224205 12.168208 10.276247 33 Se 4.316461 7.709221 5.521228 7.622071 8.246903 34 Se 6.063401 11.382671 8.398256 10.949584 10.267976 35 Se 2.517186 8.970628 5.026229 7.794411 9.441422 36 Se 4.304142 4.825896 5.531892 4.743142 4.813288 37 Se 6.033305 9.577391 8.391974 9.095160 7.644823 26 27 28 29 30 26 Se 0.000000 27 Se 4.907218 0.000000 28 Se 4.978873 6.939245 0.000000 29 Se 4.837867 6.150330 4.829328 0.000000 30 Se 4.300622 4.883976 8.049957 4.840221 0.000000 31 Se 7.664176 4.880957 10.312782 6.995551 4.214867 32 Se 8.055629 6.934315 9.317610 4.835772 4.976310 33 Se 8.206533 4.733006 8.255427 6.071300 6.827304 34 Se 9.299686 8.271789 8.076301 4.830743 8.059859 35 Se 10.284235 8.270618 7.700932 6.987417 10.266379 36 Se 6.878782 4.776918 4.880959 6.115252 8.243378 37 Se 8.066858 8.263363 4.341320 4.832663 9.292997 31 32 33 34 35 31 Se 0.000000 32 Se 4.231285 0.000000 33 Se 4.830251 4.872211 0.000000 34 Se 7.664714 4.337058 4.865152 0.000000 35 Se 9.448125 7.682731 4.850759 4.232575 0.000000 36 Se 8.332912 8.309436 4.810192 6.925149 4.874909 37 Se 10.289269 8.073477 6.870534 4.977211 4.231091 36 37 36 Se 0.000000 37 Se 4.859010 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.511510 0.110728 2.470217 2 48 0 -1.476177 1.160015 -3.027797 3 48 0 2.914813 1.313656 -1.906645 4 48 0 0.843107 -2.686251 -2.330954 5 48 0 -4.023000 -0.232107 -0.195059 6 48 0 -2.057455 3.561915 0.141840 7 48 0 1.734386 3.659737 1.144909 8 48 0 3.886871 0.041993 1.829214 9 48 0 2.132620 -3.415284 1.424872 10 48 0 -2.012288 -3.542330 0.388397 11 48 0 0.407808 4.883535 -1.717450 12 48 0 -3.518567 -2.664391 -2.529158 13 48 0 4.757628 -2.350989 -0.422306 14 16 0 -1.511059 -0.370128 5.179017 15 6 0 -3.378333 -0.506195 4.890151 16 6 0 -3.193758 0.677525 5.384132 17 6 0 -3.539225 2.079411 5.593676 18 6 0 -4.288326 -1.548810 4.360336 19 8 0 -4.099583 -1.655469 3.008181 20 8 0 -2.410682 2.861330 5.611924 21 1 0 -4.602205 -2.375112 2.550317 22 1 0 -2.624497 3.817833 5.708141 23 8 0 -5.047028 -2.232354 5.051630 24 8 0 -4.698246 2.494292 5.734201 25 34 0 -0.290487 5.464653 0.924448 26 34 0 2.913126 3.959983 -1.345537 27 34 0 1.836319 1.514941 2.770657 28 34 0 -1.899130 3.799532 -2.612668 29 34 0 0.925015 -0.087915 -3.096790 30 34 0 5.091603 0.314603 -0.666716 31 34 0 4.520775 -2.542634 2.378846 32 34 0 2.840831 -4.093651 -1.181478 33 34 0 -0.306139 -2.673951 2.256468 34 34 0 -1.366513 -4.249742 -2.222617 35 34 0 -4.638254 -2.873802 0.083287 36 34 0 -2.777716 1.390063 1.540200 37 34 0 -3.905590 -0.034007 -2.966451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148804 0.0145597 0.0117118 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4089.4662208164 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14637 LenP2D= 38606. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39213251 A.U. after 13 cycles Convg = 0.4484D-08 -V/T = 2.1786 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14637 LenP2D= 38606. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000358672 -0.001830058 -0.000895459 2 48 0.000674922 0.000615789 0.000062855 3 48 -0.000348004 0.000140422 0.000013196 4 48 0.000371778 0.000769778 -0.000097901 5 48 0.000769845 0.000404773 -0.000213417 6 48 0.000201027 -0.000102100 0.000290959 7 48 -0.000557938 -0.000206225 0.000321655 8 48 -0.000093593 -0.000872755 -0.000369316 9 48 0.000802388 0.000531411 -0.000564755 10 48 0.001061203 0.000186670 -0.001470888 11 48 0.000614230 -0.000630633 -0.001027673 12 48 0.001258826 0.001288681 -0.000569264 13 48 -0.000837195 0.000614449 0.000580712 14 16 0.007150894 0.002359509 0.001226703 15 6 -0.011088233 -0.005821232 0.004003671 16 6 0.007378314 0.005664537 -0.005971722 17 6 -0.003352882 -0.001956865 0.003823379 18 6 0.001876468 -0.001558466 -0.003162114 19 8 0.002518502 0.004061522 0.006496045 20 8 0.000660149 0.001093494 -0.000101467 21 1 -0.003187652 -0.003354186 -0.002435081 22 1 -0.000310169 -0.000129653 0.000213561 23 8 -0.001139487 0.000761709 0.000365368 24 8 -0.000958985 0.000491195 -0.000733828 25 34 0.000035077 -0.000328652 0.000521079 26 34 0.000036459 -0.000155837 0.000266915 27 34 0.000475480 0.000807388 0.000054674 28 34 -0.000175832 -0.000329016 0.000223661 29 34 -0.000019802 -0.000416643 -0.000638615 30 34 0.000275076 -0.000307695 0.000793571 31 34 -0.001184562 0.000179314 -0.001508230 32 34 -0.000263776 -0.000027069 0.000748247 33 34 -0.000602608 -0.000181772 0.000217656 34 34 -0.001624169 -0.000069722 0.001104377 35 34 0.000467611 -0.001272192 -0.002430410 36 34 -0.000773801 0.001118164 -0.000690009 37 34 -0.000468234 -0.001538033 0.001551865 ------------------------------------------------------------------- Cartesian Forces: Max 0.011088233 RMS 0.002211996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015430446 RMS 0.001583254 Search for a local minimum. Step number 18 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 17 16 18 ITU= 0 -1 0 -1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00238 0.00349 0.00377 0.00623 Eigenvalues --- 0.00974 0.00994 0.01040 0.01235 0.01292 Eigenvalues --- 0.01365 0.01419 0.01498 0.01828 0.01877 Eigenvalues --- 0.02025 0.02054 0.02072 0.02598 0.02698 Eigenvalues --- 0.02726 0.02964 0.03776 0.03913 0.04092 Eigenvalues --- 0.04585 0.04801 0.04984 0.06357 0.06473 Eigenvalues --- 0.06669 0.06904 0.07109 0.07261 0.07589 Eigenvalues --- 0.07628 0.07667 0.07738 0.07885 0.08005 Eigenvalues --- 0.08072 0.08279 0.08768 0.08843 0.09015 Eigenvalues --- 0.09041 0.09070 0.09094 0.09155 0.09178 Eigenvalues --- 0.09234 0.09449 0.09530 0.09593 0.09631 Eigenvalues --- 0.09753 0.09888 0.10055 0.10114 0.10495 Eigenvalues --- 0.10586 0.10803 0.10911 0.11051 0.11062 Eigenvalues --- 0.11112 0.11491 0.11640 0.11769 0.11953 Eigenvalues --- 0.12339 0.12856 0.13071 0.13563 0.14009 Eigenvalues --- 0.14756 0.15015 0.15225 0.15795 0.15815 Eigenvalues --- 0.16297 0.17426 0.18245 0.18248 0.18320 Eigenvalues --- 0.18925 0.19790 0.19863 0.21959 0.22890 Eigenvalues --- 0.24915 0.24958 0.25120 0.25380 0.27449 Eigenvalues --- 0.29319 0.31323 0.38665 0.40170 0.46684 Eigenvalues --- 0.53892 0.55993 0.63777 0.79382 0.81010 RFO step: Lambda=-6.66665062D-03 EMin= 1.46363644D-03 Quartic linear search produced a step of 0.00602. Iteration 1 RMS(Cart)= 0.19362404 RMS(Int)= 0.00699192 Iteration 2 RMS(Cart)= 0.02165247 RMS(Int)= 0.00028277 Iteration 3 RMS(Cart)= 0.00033113 RMS(Int)= 0.00020047 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00020047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.53142 0.00353 0.00015 0.08355 0.08370 5.61512 R2 5.20083 0.00011 0.00002 0.01470 0.01467 5.21550 R3 5.29201 0.00026 0.00002 0.00959 0.00969 5.30170 R4 5.22239 0.00051 0.00005 0.02609 0.02623 5.24862 R5 5.11214 -0.00059 0.00004 0.00612 0.00618 5.11832 R6 5.11548 -0.00031 0.00003 0.01349 0.01349 5.12896 R7 5.11676 0.00013 0.00008 0.02542 0.02550 5.14227 R8 5.11201 -0.00056 0.00005 0.01071 0.01080 5.12281 R9 5.11978 -0.00023 0.00004 0.01520 0.01519 5.13497 R10 5.09664 -0.00014 0.00006 0.01987 0.01992 5.11656 R11 5.12132 -0.00060 0.00003 0.01208 0.01206 5.13338 R12 5.10330 -0.00074 0.00004 0.00347 0.00353 5.10683 R13 5.11926 -0.00022 0.00006 0.01408 0.01411 5.13337 R14 5.15260 0.00072 0.00001 -0.00294 -0.00305 5.14956 R15 5.06830 0.00113 0.00004 0.02203 0.02203 5.09033 R16 5.25522 -0.00045 0.00007 0.02027 0.02030 5.27552 R17 5.12498 -0.00006 -0.00005 -0.03150 -0.03159 5.09339 R18 5.23316 0.00026 0.00005 0.02293 0.02295 5.25610 R19 5.06754 -0.00039 -0.00001 -0.01355 -0.01357 5.05398 R20 5.14285 -0.00011 -0.00005 -0.03185 -0.03197 5.11088 R21 5.23761 0.00060 0.00006 0.02265 0.02275 5.26036 R22 5.08950 -0.00013 -0.00003 -0.03165 -0.03171 5.05780 R23 5.09198 -0.00032 0.00000 -0.01628 -0.01635 5.07563 R24 5.26260 -0.00096 0.00007 0.01757 0.01759 5.28019 R25 5.13513 -0.00095 -0.00003 -0.03413 -0.03425 5.10088 R26 5.13188 -0.00091 -0.00004 -0.03865 -0.03879 5.09309 R27 5.26241 -0.00113 0.00007 0.01948 0.01956 5.28197 R28 5.06668 0.00012 0.00005 0.02212 0.02224 5.08892 R29 5.05470 0.00050 0.00004 0.01778 0.01778 5.07247 R30 5.25563 -0.00097 0.00006 0.01072 0.01071 5.26634 R31 5.15300 -0.00018 -0.00003 -0.03101 -0.03124 5.12176 R32 5.09452 -0.00049 0.00001 -0.01078 -0.01069 5.08382 R33 5.10521 -0.00024 0.00003 -0.00047 -0.00035 5.10487 R34 5.08426 -0.00147 -0.00001 -0.02557 -0.02541 5.05884 R35 5.09173 -0.00155 -0.00002 -0.03182 -0.03170 5.06003 R36 5.09759 -0.00065 0.00000 -0.01904 -0.01889 5.07870 R37 5.10132 -0.00032 0.00002 -0.00596 -0.00576 5.09556 R38 3.57986 0.00734 0.00016 0.09754 0.09769 3.67755 R39 2.44884 0.00414 0.00003 0.02831 0.02835 2.47719 R40 2.80026 -0.00022 0.00005 0.01218 0.01223 2.81249 R41 2.75702 0.00142 0.00000 -0.00796 -0.00797 2.74906 R42 2.59474 0.00092 0.00000 -0.00078 -0.00078 2.59396 R43 2.34143 0.00089 0.00000 -0.00151 -0.00151 2.33992 R44 2.58784 -0.00416 -0.00002 -0.02121 -0.02124 2.56660 R45 2.33038 0.00030 0.00003 0.01227 0.01229 2.34268 R46 1.87088 0.00488 0.00002 0.02262 0.02264 1.89352 R47 1.86104 0.00001 0.00000 0.00741 0.00741 1.86845 A1 1.84846 -0.00529 -0.00004 -0.04980 -0.04993 1.79853 A2 1.50307 0.00334 0.00004 0.04651 0.04686 1.54993 A3 1.67846 0.00309 -0.00001 0.02554 0.02549 1.70395 A4 2.04107 -0.00026 0.00002 0.00639 0.00648 2.04755 A5 2.09451 -0.00024 -0.00001 -0.00746 -0.00759 2.08691 A6 2.08838 0.00012 -0.00001 -0.00658 -0.00684 2.08154 A7 2.20483 0.00036 0.00001 0.01015 0.01019 2.21502 A8 1.86138 -0.00017 -0.00002 -0.01629 -0.01620 1.84517 A9 2.20578 -0.00019 0.00001 0.00614 0.00603 2.21180 A10 2.21022 0.00014 0.00001 0.00643 0.00640 2.21662 A11 1.84161 -0.00013 -0.00003 -0.01255 -0.01251 1.82910 A12 2.21818 -0.00003 0.00001 0.00449 0.00443 2.22260 A13 2.21129 0.00042 0.00002 0.01266 0.01274 2.22403 A14 2.20099 0.00020 0.00001 0.00591 0.00572 2.20671 A15 1.86041 -0.00064 -0.00003 -0.01859 -0.01848 1.84193 A16 2.24555 0.00176 0.00004 0.02892 0.02919 2.27474 A17 1.75206 -0.00183 -0.00001 -0.01324 -0.01361 1.73846 A18 2.19209 0.00020 0.00000 -0.00258 -0.00297 2.18911 A19 1.76153 0.00034 -0.00003 -0.00942 -0.00957 1.75196 A20 2.20525 -0.00073 0.00003 0.01457 0.01468 2.21993 A21 2.21872 0.00042 0.00001 0.00310 0.00298 2.22170 A22 1.74345 0.00022 -0.00003 -0.00132 -0.00152 1.74193 A23 2.22083 -0.00015 0.00004 0.01624 0.01640 2.23724 A24 2.23011 -0.00002 0.00000 -0.00436 -0.00466 2.22545 A25 2.20042 0.00054 0.00001 0.00109 0.00084 2.20125 A26 2.24822 0.00027 0.00001 0.00602 0.00589 2.25410 A27 1.74515 -0.00069 0.00001 0.00752 0.00733 1.75248 A28 1.75525 -0.00069 0.00000 -0.00111 -0.00136 1.75389 A29 2.21691 -0.00018 0.00000 0.00815 0.00830 2.22520 A30 2.20058 0.00103 0.00001 0.00278 0.00267 2.20325 A31 2.20202 0.00074 0.00002 0.01415 0.01411 2.21613 A32 2.23040 0.00057 0.00000 0.00692 0.00695 2.23735 A33 1.75272 -0.00122 0.00000 -0.00776 -0.00824 1.74447 A34 2.34874 0.00069 0.00004 0.03273 0.03285 2.38159 A35 2.35834 0.00094 0.00006 0.04596 0.04607 2.40441 A36 2.34666 0.00041 0.00005 0.03813 0.03831 2.38498 A37 1.77959 0.01543 -0.00015 0.00151 0.00136 1.78095 A38 1.30349 -0.00058 -0.00026 -0.09032 -0.09069 1.21280 A39 2.36082 0.00297 0.00009 0.04075 0.04074 2.40156 A40 2.61888 -0.00240 0.00016 0.04959 0.04962 2.66849 A41 2.68771 -0.00603 0.00009 0.02100 0.02109 2.70879 A42 1.93315 0.00088 0.00002 0.00889 0.00883 1.94198 A43 2.16462 0.00001 -0.00001 -0.00594 -0.00602 2.15860 A44 2.18541 -0.00089 -0.00001 -0.00296 -0.00305 2.18237 A45 1.89990 0.00004 -0.00012 -0.05119 -0.05171 1.84818 A46 2.17412 -0.00049 0.00009 0.03712 0.03679 2.21091 A47 2.20822 0.00054 0.00003 0.01200 0.01165 2.21988 A48 2.03006 0.00111 0.00014 0.05683 0.05697 2.08703 A49 1.95621 -0.00067 0.00000 -0.01620 -0.01620 1.94001 A50 1.61364 0.00018 0.00000 -0.00568 -0.00584 1.60780 A51 1.65156 0.00023 0.00001 0.00554 0.00549 1.65704 A52 1.88293 -0.00040 -0.00003 -0.01990 -0.01990 1.86303 A53 1.33445 0.00017 -0.00006 -0.01615 -0.01602 1.31843 A54 1.88403 0.00012 -0.00001 0.00196 0.00187 1.88590 A55 1.90938 0.00013 -0.00003 -0.00503 -0.00509 1.90428 A56 1.82680 -0.00030 0.00001 0.01167 0.01159 1.83839 A57 1.64873 0.00021 0.00001 0.00679 0.00673 1.65546 A58 1.88478 -0.00062 -0.00003 -0.02332 -0.02335 1.86143 A59 1.32188 0.00017 -0.00006 -0.00667 -0.00654 1.31534 A60 1.98427 -0.00024 -0.00001 -0.00915 -0.00928 1.97499 A61 1.99104 -0.00005 -0.00001 -0.01040 -0.01062 1.98042 A62 1.97583 -0.00017 -0.00001 -0.00889 -0.00906 1.96677 A63 1.67011 -0.00001 0.00000 -0.00099 -0.00107 1.66904 A64 1.88365 -0.00019 -0.00003 -0.02218 -0.02218 1.86146 A65 1.33718 -0.00017 -0.00004 -0.01702 -0.01689 1.32029 A66 1.60024 0.00028 0.00000 -0.00440 -0.00444 1.59581 A67 1.65419 -0.00011 0.00001 0.00926 0.00921 1.66339 A68 1.88445 -0.00046 -0.00004 -0.02619 -0.02624 1.85821 A69 1.32855 -0.00017 -0.00003 -0.00587 -0.00558 1.32296 A70 1.94478 0.00020 -0.00003 -0.01599 -0.01621 1.92856 A71 1.90642 0.00034 0.00000 0.00064 0.00062 1.90704 A72 1.84814 -0.00141 -0.00002 -0.01280 -0.01301 1.83514 A73 1.65102 0.00009 0.00000 0.00276 0.00280 1.65382 A74 1.88367 -0.00061 -0.00004 -0.02578 -0.02589 1.85777 A75 1.34011 -0.00023 -0.00001 0.00117 0.00084 1.34095 A76 1.60245 -0.00033 -0.00003 -0.01603 -0.01627 1.58619 A77 1.89493 -0.00073 -0.00003 -0.01585 -0.01583 1.87910 A78 1.90727 0.00034 -0.00001 -0.00615 -0.00618 1.90109 A79 1.85165 -0.00044 0.00000 0.00309 0.00291 1.85456 A80 1.66280 0.00027 0.00000 0.00531 0.00533 1.66813 A81 1.88105 -0.00032 -0.00004 -0.02718 -0.02739 1.85366 A82 1.34363 0.00029 -0.00001 0.00466 0.00430 1.34793 D1 2.66822 -0.00283 0.00041 -0.13063 -0.12991 2.53831 D2 -1.57413 -0.00251 0.00044 -0.11413 -0.11482 -1.68895 D3 0.51045 -0.00216 0.00044 -0.11719 -0.11593 0.39452 D4 -2.27460 0.00047 0.00003 0.02564 0.02521 -2.24939 D5 2.03036 0.00070 0.00004 0.01345 0.01320 2.04356 D6 2.37180 -0.00055 0.00000 -0.00434 -0.00454 2.36726 D7 0.39358 -0.00032 0.00001 -0.01653 -0.01655 0.37702 D8 -0.40579 0.00056 -0.00001 0.01954 0.01952 -0.38626 D9 -2.38401 0.00079 0.00000 0.00735 0.00751 -2.37650 D10 -2.24107 0.00428 0.00002 0.04953 0.04921 -2.19186 D11 2.00633 0.00568 0.00006 0.07419 0.07396 2.08030 D12 -0.39302 0.00001 -0.00001 0.01770 0.01781 -0.37522 D13 -2.42880 0.00141 0.00003 0.04235 0.04256 -2.38624 D14 2.38590 -0.00117 0.00000 -0.00630 -0.00636 2.37954 D15 0.35012 0.00023 0.00005 0.01836 0.01840 0.36852 D16 -1.90216 -0.00523 -0.00006 -0.07019 -0.07039 -1.97256 D17 2.36873 -0.00449 -0.00004 -0.06191 -0.06212 2.30661 D18 2.41958 -0.00083 0.00000 -0.02447 -0.02443 2.39515 D19 0.40729 -0.00009 0.00002 -0.01619 -0.01616 0.39113 D20 -0.34816 0.00039 -0.00002 -0.00262 -0.00266 -0.35082 D21 -2.36045 0.00113 0.00000 0.00565 0.00562 -2.35483 D22 -1.55883 -0.00031 0.00001 -0.00185 -0.00191 -1.56074 D23 -0.22468 -0.00007 -0.00005 -0.00677 -0.00692 -0.23160 D24 1.43007 -0.00039 -0.00001 -0.00162 -0.00170 1.42836 D25 2.76421 -0.00015 -0.00007 -0.00654 -0.00671 2.75750 D26 0.34065 0.00047 0.00000 0.01223 0.01223 0.35288 D27 2.64215 -0.00008 -0.00003 -0.02027 -0.01997 2.62218 D28 -2.61893 0.00055 0.00003 0.01368 0.01368 -2.60525 D29 -0.31743 0.00000 -0.00001 -0.01882 -0.01852 -0.33595 D30 -1.44854 0.00017 0.00000 -0.00266 -0.00263 -1.45117 D31 -2.80988 -0.00020 0.00001 -0.00848 -0.00779 -2.81766 D32 1.54025 0.00015 -0.00002 -0.00197 -0.00195 1.53830 D33 0.17891 -0.00022 -0.00001 -0.00780 -0.00711 0.17180 D34 1.54353 0.00009 -0.00003 -0.01172 -0.01171 1.53182 D35 0.19529 -0.00015 0.00004 0.00372 0.00368 0.19898 D36 -1.43339 0.00023 0.00000 -0.00172 -0.00175 -1.43514 D37 -2.78162 -0.00001 0.00007 0.01372 0.01364 -2.76798 D38 -0.32404 -0.00030 0.00000 -0.00962 -0.00947 -0.33351 D39 -2.63291 0.00018 0.00004 0.02331 0.02323 -2.60969 D40 2.61820 -0.00047 -0.00003 -0.02317 -0.02304 2.59517 D41 0.30933 0.00001 0.00000 0.00977 0.00966 0.31899 D42 1.44853 -0.00013 -0.00001 -0.00032 -0.00039 1.44815 D43 2.80542 -0.00031 -0.00005 -0.01923 -0.01909 2.78633 D44 -1.52739 -0.00001 0.00002 0.00951 0.00938 -1.51801 D45 -0.17050 -0.00019 -0.00002 -0.00940 -0.00932 -0.17982 D46 -2.63976 0.00052 0.00003 0.02691 0.02665 -2.61310 D47 -0.33420 -0.00006 0.00000 -0.00555 -0.00549 -0.33969 D48 0.32546 0.00028 0.00002 0.02502 0.02478 0.35024 D49 2.63102 -0.00029 -0.00001 -0.00744 -0.00736 2.62366 D50 1.55683 -0.00005 -0.00001 -0.00379 -0.00375 1.55307 D51 0.21396 0.00017 0.00002 -0.00024 -0.00017 0.21379 D52 -1.43630 0.00009 0.00000 -0.00368 -0.00362 -1.43992 D53 -2.77917 0.00031 0.00003 -0.00013 -0.00003 -2.77920 D54 -1.54748 0.00004 0.00000 -0.00436 -0.00454 -1.55202 D55 -0.19345 -0.00017 -0.00001 -0.00255 -0.00324 -0.19669 D56 1.44678 -0.00008 -0.00001 -0.00371 -0.00387 1.44291 D57 2.80081 -0.00029 -0.00002 -0.00190 -0.00257 2.79824 D58 -1.04605 0.00120 -0.00001 0.00003 -0.00015 -1.04620 D59 1.65492 0.00131 0.00003 0.02513 0.02503 1.67995 D60 0.83504 -0.00084 0.00001 0.00130 0.00160 0.83664 D61 2.88318 -0.00104 -0.00001 -0.01214 -0.01186 2.87132 D62 -1.76446 -0.00069 -0.00004 -0.03041 -0.03029 -1.79475 D63 0.28368 -0.00089 -0.00007 -0.04386 -0.04375 0.23993 D64 -2.25023 -0.00007 0.00000 0.00106 0.00118 -2.24905 D65 -0.38171 -0.00045 -0.00004 -0.02786 -0.02792 -0.40962 D66 0.46937 0.00060 0.00006 0.03618 0.03601 0.50538 D67 2.33789 0.00023 0.00002 0.00726 0.00691 2.34481 D68 -1.65942 0.00033 -0.00005 -0.01568 -0.01563 -1.67505 D69 1.04347 0.00058 -0.00004 0.00098 0.00105 1.04451 D70 2.24646 -0.00048 -0.00001 -0.00781 -0.00793 2.23853 D71 0.37119 0.00021 0.00002 0.01791 0.01789 0.38908 D72 -0.45168 -0.00033 -0.00004 -0.02865 -0.02874 -0.48043 D73 -2.32695 0.00037 0.00000 -0.00293 -0.00293 -2.32988 D74 -0.84903 -0.00041 0.00000 -0.00093 -0.00103 -0.85006 D75 -2.88890 0.00051 0.00004 0.01906 0.01898 -2.86993 D76 1.74212 -0.00025 0.00001 0.01830 0.01834 1.76046 D77 -0.29776 0.00068 0.00005 0.03828 0.03835 -0.25941 D78 1.65873 -0.00026 0.00006 0.02723 0.02729 1.68602 D79 -1.06435 -0.00037 0.00003 0.00629 0.00625 -1.05810 D80 -2.25232 0.00013 0.00001 0.00161 0.00173 -2.25059 D81 -0.37955 -0.00033 -0.00002 -0.02027 -0.02028 -0.39983 D82 0.46758 0.00020 0.00005 0.02979 0.02977 0.49735 D83 2.34036 -0.00026 0.00002 0.00790 0.00776 2.34812 D84 0.86424 -0.00038 -0.00001 -0.01024 -0.01021 0.85403 D85 2.89697 -0.00033 -0.00004 -0.00937 -0.00943 2.88753 D86 -1.74622 -0.00056 -0.00004 -0.03975 -0.03973 -1.78595 D87 0.28651 -0.00051 -0.00007 -0.03887 -0.03896 0.24755 D88 1.73626 0.00070 0.00005 0.04545 0.04546 1.78172 D89 -0.27887 0.00065 0.00007 0.03948 0.03968 -0.23919 D90 -0.87271 0.00055 -0.00002 0.00236 0.00223 -0.87048 D91 -2.88785 0.00051 0.00000 -0.00361 -0.00355 -2.89140 D92 -0.47711 -0.00052 -0.00006 -0.03197 -0.03190 -0.50901 D93 -2.34655 -0.00032 -0.00002 -0.00885 -0.00877 -2.35532 D94 2.25105 -0.00026 0.00000 0.00165 0.00183 2.25287 D95 0.38161 -0.00007 0.00004 0.02476 0.02496 0.40657 D96 1.04741 -0.00036 0.00003 0.01178 0.01184 1.05925 D97 -1.66433 -0.00071 -0.00003 -0.02148 -0.02165 -1.68598 D98 1.66898 0.00085 0.00001 0.00378 0.00367 1.67265 D99 -1.00155 0.00024 -0.00002 -0.01569 -0.01584 -1.01739 D100 -2.25255 0.00038 0.00002 0.01018 0.01026 -2.24229 D101 -0.37887 -0.00007 -0.00003 -0.01902 -0.01906 -0.39793 D102 0.42410 0.00053 0.00004 0.03143 0.03155 0.45565 D103 2.29777 0.00008 0.00000 0.00223 0.00224 2.30001 D104 0.82961 -0.00002 0.00001 0.00229 0.00230 0.83191 D105 2.90060 -0.00035 -0.00002 -0.01326 -0.01300 2.88760 D106 -1.72717 -0.00023 -0.00002 -0.02154 -0.02160 -1.74876 D107 0.34382 -0.00056 -0.00005 -0.03710 -0.03689 0.30693 D108 1.76520 0.00012 0.00000 0.00564 0.00548 1.77068 D109 -0.33103 0.00051 0.00004 0.03152 0.03150 -0.29953 D110 -0.82245 0.00020 -0.00006 -0.02747 -0.02776 -0.85020 D111 -2.91867 0.00059 -0.00001 -0.00160 -0.00174 -2.92041 D112 -0.44308 -0.00032 -0.00003 -0.02327 -0.02335 -0.46643 D113 -2.31680 0.00032 0.00000 0.00381 0.00386 -2.31294 D114 2.26211 -0.00007 0.00001 0.00487 0.00483 2.26694 D115 0.38840 0.00057 0.00005 0.03195 0.03203 0.42043 D116 1.03009 -0.00155 0.00002 0.00219 0.00217 1.03225 D117 -1.66501 -0.00185 -0.00004 -0.02908 -0.02897 -1.69398 D118 -0.07068 0.00070 -0.00012 0.00234 0.00232 -0.06837 D119 -1.65095 0.00031 -0.00011 -0.00319 -0.00353 -1.65448 D120 0.08424 -0.00062 0.00012 -0.00135 -0.00127 0.08297 D121 1.65696 -0.00019 0.00012 0.00974 0.00993 1.66688 D122 0.03712 -0.00017 -0.00001 -0.03658 -0.03685 0.00027 D123 1.61846 0.00000 -0.00001 -0.02727 -0.02765 1.59081 D124 -0.03016 0.00031 0.00002 0.04125 0.04147 0.01131 D125 -1.62587 -0.00014 0.00001 0.02801 0.02848 -1.59739 D126 0.03299 0.00040 0.00006 0.00236 0.00233 0.03531 D127 1.63393 0.00038 0.00005 0.00097 0.00132 1.63525 D128 -0.05287 -0.00034 -0.00005 0.00262 0.00259 -0.05028 D129 -1.63372 -0.00029 -0.00007 -0.01187 -0.01202 -1.64574 D130 -1.79396 0.00122 -0.00025 0.00823 0.00861 -1.78535 D131 1.34697 0.00168 -0.00032 0.03230 0.03135 1.37831 D132 2.68664 0.00215 0.00026 0.20727 0.20743 2.89407 D133 -0.45401 0.00149 0.00036 0.17338 0.17383 -0.28018 D134 -1.25117 -0.00119 0.00059 0.10680 0.10734 -1.14383 D135 1.84639 0.00100 0.00035 0.05814 0.05816 1.90456 D136 1.88913 -0.00028 0.00046 0.15322 0.15400 2.04313 D137 -1.29649 0.00190 0.00022 0.10456 0.10483 -1.19166 D138 -2.48095 -0.00083 -0.00091 -0.23131 -0.23223 -2.71318 D139 0.66028 -0.00129 -0.00094 -0.25331 -0.25424 0.40604 D140 3.09268 -0.00009 -0.00002 0.00344 0.00342 3.09610 D141 -0.04854 0.00038 0.00001 0.02576 0.02578 -0.02276 D142 3.05775 0.00259 -0.00013 0.02869 0.02887 3.08661 D143 -0.03873 0.00039 0.00011 0.07780 0.07759 0.03886 Item Value Threshold Converged? Maximum Force 0.015430 0.000450 NO RMS Force 0.001583 0.000300 NO Maximum Displacement 1.124145 0.001800 NO RMS Displacement 0.206370 0.001200 NO Predicted change in Energy=-4.754738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.522167 0.103055 2.651226 2 48 0 -1.865691 0.262036 -2.916766 3 48 0 2.378189 1.620561 -2.083051 4 48 0 1.365519 -2.786271 -1.975775 5 48 0 -3.881798 -1.410699 0.215653 6 48 0 -2.938384 2.776063 0.062387 7 48 0 0.705863 3.906369 0.811100 8 48 0 3.716455 1.027932 1.722231 9 48 0 2.881642 -2.741900 1.794094 10 48 0 -1.114609 -4.009311 0.982989 11 48 0 -0.935750 4.414467 -2.068704 12 48 0 -2.825391 -3.833997 -1.945491 13 48 0 5.065360 -1.277311 -0.320653 14 16 0 -1.204549 -0.130811 5.533733 15 6 0 -3.108167 -0.529919 5.469201 16 6 0 -2.912928 0.727966 5.782231 17 6 0 -3.303824 2.114518 5.984554 18 6 0 -3.975186 -1.711698 5.210863 19 8 0 -3.768590 -2.047559 3.911176 20 8 0 -2.228400 2.958331 5.859467 21 1 0 -4.222381 -2.856042 3.531107 22 1 0 -2.503111 3.903221 5.956063 23 8 0 -4.658335 -2.325109 6.043852 24 8 0 -4.466393 2.473696 6.214004 25 34 0 -1.690615 5.123036 0.509012 26 34 0 1.730131 4.232519 -1.756636 27 34 0 1.412563 2.071145 2.626597 28 34 0 -2.950153 2.736038 -2.718709 29 34 0 0.774552 -0.355701 -3.035153 30 34 0 4.770623 1.341774 -0.846337 31 34 0 4.990920 -1.220428 2.501117 32 34 0 3.663942 -3.536968 -0.768802 33 34 0 0.352940 -2.562018 2.702515 34 34 0 -0.371083 -4.835842 -1.572482 35 34 0 -3.812343 -4.085193 0.733374 36 34 0 -3.072940 0.676693 1.713816 37 34 0 -3.930151 -1.477459 -2.574814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.729997 0.000000 3 Cd 5.755716 4.533342 0.000000 4 Cd 5.772409 4.540745 4.522961 0.000000 5 Cd 4.417079 4.083476 7.325300 5.850547 0.000000 6 Cd 4.436797 4.043062 5.848422 7.322380 4.294473 7 Cd 4.399923 5.813005 4.049407 7.279646 7.047865 8 Cd 4.436705 7.298441 4.077049 5.809500 8.120970 9 Cd 4.518226 7.331644 5.858053 4.063559 7.071612 10 Cd 4.477226 5.832377 7.300390 4.049833 3.872844 11 Cd 6.406018 4.338972 4.334548 7.560100 6.915927 12 Cd 6.475726 4.317625 7.539786 4.319997 3.414514 13 Cd 6.477495 7.559687 4.327193 4.324952 8.964210 14 S 2.971394 8.485420 8.597599 8.369553 6.089971 15 C 3.876729 8.514421 9.579205 8.973999 5.382754 16 C 3.988664 8.774185 9.521308 9.531088 6.041472 17 C 4.784838 9.205075 9.880057 10.449275 6.785384 18 C 4.665662 8.625772 10.230860 9.018071 5.005142 19 O 4.092905 7.454934 9.336420 7.846080 3.751706 20 O 4.621325 9.188243 9.278679 10.358944 7.326308 21 H 4.818924 7.539991 9.753270 7.845716 3.632802 22 H 5.411778 9.612055 9.678066 11.073828 7.942974 23 O 5.874842 9.735751 11.451093 10.040613 5.950383 24 O 5.819815 9.748130 10.789683 11.346847 7.170111 25 Se 5.581627 5.949447 5.961651 8.835794 6.897611 26 Se 6.446284 5.480928 2.710877 7.031670 8.199365 27 Se 2.759922 6.689446 4.828689 6.691677 6.779834 28 Se 6.454760 2.708499 5.480838 7.047899 5.164675 29 Se 5.850372 2.714130 2.717308 2.716467 5.776016 30 Se 6.463823 7.035139 2.707567 5.469106 9.141571 31 Se 5.671708 8.863649 5.992677 5.969754 9.164316 32 Se 6.516891 7.044361 5.475446 2.702420 7.901162 33 Se 2.805540 6.668877 6.670625 4.791868 5.044108 34 Se 6.500403 5.479901 7.035930 2.716463 5.220551 35 Se 5.660816 6.000948 8.877531 5.986396 2.725028 36 Se 2.777452 4.803298 6.709835 6.730908 2.693687 37 Se 6.436138 2.721171 7.045191 5.487802 2.791683 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.888276 0.000000 8 Cd 7.077988 4.263710 0.000000 9 Cd 8.204842 7.063977 3.861828 0.000000 10 Cd 7.086252 8.124140 7.018510 4.270158 0.000000 11 Cd 3.352083 3.353554 6.890777 8.983723 8.961298 12 Cd 6.909214 8.943255 8.937913 6.909949 3.396101 13 Cd 8.979782 6.867067 3.362598 3.374285 6.881521 14 S 6.433640 6.500135 6.331391 6.123695 5.979976 15 C 6.339714 7.478327 7.939909 7.367299 6.017187 16 C 6.075521 6.921707 7.779608 7.843613 6.979145 17 C 5.970197 6.786232 8.284467 8.910935 8.204243 18 C 6.908094 8.534214 8.879046 7.729924 5.597932 19 O 6.226536 8.067246 8.383079 7.013539 4.412070 20 O 5.843238 5.915630 7.495630 8.667897 8.577214 21 H 6.738047 8.798649 9.021220 7.314192 4.181051 22 H 6.016258 6.063676 8.054540 9.511845 9.448151 23 O 8.047242 9.746159 10.002819 8.665184 6.403660 24 O 6.345756 7.615521 9.445912 10.036517 8.979273 25 Se 2.695307 2.704559 6.890441 9.187720 9.162761 26 Se 5.217771 2.783660 5.130046 7.910511 9.139248 27 Se 5.099295 2.676471 2.685906 5.100654 6.786752 28 Se 2.781410 5.214948 8.190436 9.186024 7.910216 29 Se 5.760955 5.741395 5.762112 5.784064 5.750066 30 Se 7.893779 5.083947 2.794156 5.216945 8.161893 31 Se 9.208323 6.892164 2.699269 2.695146 6.881865 32 Se 9.172565 8.163920 5.200607 2.795096 5.111402 33 Se 6.804278 6.748483 5.016166 2.692939 2.684237 34 Se 8.197861 9.125104 7.870638 5.128221 2.786829 35 Se 6.949163 9.180702 9.154490 6.909341 2.710319 36 Se 2.674449 5.052233 6.798480 6.866606 5.131063 37 Se 5.102047 7.870364 9.122070 8.190647 5.195721 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.463042 0.000000 13 Cd 8.453718 8.452260 0.000000 14 S 8.861650 8.501735 8.654482 0.000000 15 C 9.272883 8.122471 10.044279 1.946076 0.000000 16 C 8.895881 8.974232 10.243018 1.928162 1.310870 17 C 8.703592 9.924683 11.013782 3.106718 2.701281 18 C 9.988001 7.552455 10.607442 3.206224 1.488308 19 O 9.248877 6.195283 9.825494 3.588999 2.273066 20 O 8.163771 10.363854 10.456265 3.270654 3.618589 21 H 9.747827 5.735948 10.177946 4.532626 3.226225 22 H 8.192367 11.063587 11.113812 4.258878 4.500651 23 O 11.184502 8.334627 11.668549 4.123566 2.440482 24 O 9.210607 10.443047 12.150149 4.229167 3.379528 25 Se 2.777860 9.356321 9.343232 7.286082 7.653027 26 Se 2.690243 9.265912 6.598790 8.988908 9.914770 27 Se 5.749050 8.586905 5.765533 4.488800 5.939944 28 Se 2.701380 6.616554 9.279337 8.908914 8.816650 29 Se 5.158843 5.123036 5.160321 8.797341 9.350395 30 Se 6.595325 9.257223 2.687531 8.864337 10.269595 31 Se 9.368070 9.364710 2.823325 6.983399 8.653412 32 Se 9.277512 6.601838 2.696453 8.661758 9.685891 33 Se 8.549654 5.772666 5.744294 4.043802 4.874755 34 Se 9.280803 2.677024 6.617034 8.563309 8.695855 35 Se 9.400567 2.865918 9.370634 6.743973 5.963547 36 Se 5.731142 5.813616 8.613311 4.328362 3.944626 37 Se 6.628527 2.677651 9.275803 8.659728 8.141232 16 17 18 19 20 16 C 0.000000 17 C 1.454737 0.000000 18 C 2.721546 3.960966 0.000000 19 O 3.454930 4.673092 1.358187 0.000000 20 O 2.334325 1.372663 5.028033 5.588109 0.000000 21 H 4.430275 5.618684 2.047488 1.002010 6.572986 22 H 3.206308 1.959952 5.852319 6.418316 0.988743 23 O 3.526494 4.642037 1.239692 2.327442 5.818361 24 O 2.376395 1.238234 4.331870 5.121688 2.317149 25 Se 6.972627 6.452534 8.604665 8.204275 5.796769 26 Se 9.522311 9.473788 10.790292 10.089569 8.677473 27 Se 5.520147 5.789824 7.072211 6.742270 4.949258 28 Se 8.734971 8.732592 9.149380 8.216326 8.611356 29 Se 9.618633 10.202463 9.612259 8.470774 9.955641 30 Se 10.166200 10.604475 11.068086 10.345997 9.826870 31 Se 8.776831 9.594737 9.379506 8.910748 8.992171 32 Se 10.215719 11.229287 9.871387 8.908595 10.992841 33 Se 5.565477 6.783339 5.074202 4.325799 6.863229 34 Se 9.566020 10.677887 8.292382 7.027665 10.928523 35 Se 7.033236 8.140633 5.070297 3.775221 8.854205 36 Se 4.071883 4.512190 4.329873 3.568455 4.806823 37 Se 8.702806 9.303621 7.789329 6.513001 9.680355 21 22 23 24 25 21 H 0.000000 22 H 7.384032 0.000000 23 O 2.604962 6.591267 0.000000 24 O 5.971899 2.442244 4.805655 0.000000 25 Se 8.899921 5.640786 9.742519 6.875383 0.000000 26 Se 10.660222 8.804231 12.027576 10.247998 4.198533 27 Se 7.539755 5.456587 8.237747 6.898816 4.840239 28 Se 8.482342 8.764350 10.262337 9.064280 4.207420 29 Se 8.621881 10.474896 10.762117 11.000904 6.975293 30 Se 10.847018 10.283037 12.240342 11.681272 7.608055 31 Se 9.413875 9.713338 10.338250 10.810775 9.426077 32 Se 9.008162 11.773392 10.823176 12.287799 10.261567 33 Se 4.659033 7.780868 6.027730 7.804802 8.249098 34 Se 6.693186 11.730121 9.093561 11.438106 10.259290 35 Se 3.083222 9.633552 5.658160 8.572287 9.452172 36 Se 4.135696 5.360210 5.502136 5.042085 4.809609 37 Se 6.266431 10.186462 8.690809 9.651035 7.621813 26 27 28 29 30 26 Se 0.000000 27 Se 4.897460 0.000000 28 Se 5.007005 6.931643 0.000000 29 Se 4.857932 6.192904 4.851022 0.000000 30 Se 4.292976 4.885675 8.065986 4.862193 0.000000 31 Se 7.648258 4.863625 10.293729 7.012546 4.221240 32 Se 8.067241 6.931694 9.321963 4.858537 5.003287 33 Se 8.242961 4.753395 8.268584 6.161690 6.881123 34 Se 9.310434 8.277689 8.080767 4.850108 8.070153 35 Se 10.300656 8.293638 7.693468 7.010743 10.276904 36 Se 6.910675 4.785123 4.889096 6.198527 8.277572 37 Se 8.081587 8.257836 4.328355 4.858445 9.308017 31 32 33 34 35 31 Se 0.000000 32 Se 4.221327 0.000000 33 Se 4.832316 4.895233 0.000000 34 Se 7.643069 4.314441 4.895925 0.000000 35 Se 9.424926 7.645385 4.852542 4.209835 0.000000 36 Se 8.321344 8.324897 4.816994 6.963320 4.917677 37 Se 10.267261 8.073011 6.882684 4.995035 4.214056 36 37 36 Se 0.000000 37 Se 4.875194 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.563463 0.153286 2.481591 2 48 0 -1.565447 0.817398 -3.120895 3 48 0 2.773988 1.510206 -2.007112 4 48 0 1.154779 -2.707172 -2.228625 5 48 0 -3.962535 -0.727444 -0.198188 6 48 0 -2.439854 3.284894 -0.039787 7 48 0 1.279616 3.842108 0.947001 8 48 0 3.806918 0.518424 1.810185 9 48 0 2.453977 -3.092676 1.602300 10 48 0 -1.629185 -3.731875 0.528307 11 48 0 -0.115601 4.740838 -1.967099 12 48 0 -3.136352 -3.149434 -2.458784 13 48 0 4.932253 -1.835135 -0.311476 14 16 0 -1.428273 -0.144717 5.308689 15 6 0 -3.362468 -0.265263 5.131010 16 6 0 -3.011836 0.932339 5.532491 17 6 0 -3.216852 2.346581 5.804791 18 6 0 -4.369776 -1.295407 4.757921 19 8 0 -4.141082 -1.582814 3.450340 20 8 0 -2.029447 3.034932 5.783658 21 1 0 -4.681293 -2.295790 2.998830 22 1 0 -2.175136 4.002219 5.927685 23 8 0 -5.176004 -1.851959 5.517581 24 8 0 -4.329061 2.853520 6.002848 25 34 0 -0.904534 5.401793 0.613061 26 34 0 2.478089 4.164902 -1.544632 27 34 0 1.624269 1.825019 2.672127 28 34 0 -2.305003 3.404994 -2.815329 29 34 0 0.965905 -0.161114 -3.156585 30 34 0 5.033293 0.824857 -0.681684 31 34 0 4.712275 -1.928649 2.501712 32 34 0 3.257214 -3.843849 -0.967352 33 34 0 -0.071085 -2.607583 2.402719 34 34 0 -0.869063 -4.509059 -2.037743 35 34 0 -4.293593 -3.409764 0.150145 36 34 0 -2.954749 1.135493 1.466079 37 34 0 -3.867058 -0.628039 -2.986467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0146728 0.0144392 0.0118228 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4063.7954630121 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14577 LenP2D= 38300. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.38941393 A.U. after 13 cycles Convg = 0.9123D-08 -V/T = 2.1787 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14577 LenP2D= 38300. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 -0.000075664 -0.002131598 -0.000062628 2 48 -0.000674891 0.000304186 0.000307289 3 48 -0.000004819 0.000494701 0.000630920 4 48 -0.000057969 0.000029268 0.000125316 5 48 0.000571347 0.000608163 -0.001255658 6 48 -0.001097910 -0.001116677 -0.001196279 7 48 0.001360426 0.000505568 -0.000589972 8 48 0.000196454 0.001288406 -0.000754693 9 48 -0.001543779 -0.000832277 -0.000814464 10 48 0.001532990 -0.000124461 -0.000039198 11 48 0.000147619 -0.000186266 -0.003386271 12 48 -0.000432896 0.000066212 0.000527480 13 48 0.000475414 -0.000712082 -0.000075513 14 16 0.007670116 -0.005753646 -0.003557166 15 6 -0.008363614 0.016243946 0.014058955 16 6 0.004830055 -0.014374707 -0.006450750 17 6 -0.009064186 -0.001381005 -0.000420108 18 6 0.004094278 -0.006322035 0.007275290 19 8 -0.004957561 -0.012606898 -0.017714216 20 8 -0.000400077 0.004194051 0.000969466 21 1 0.003716186 0.007528544 0.008893641 22 1 0.001718815 -0.002818474 -0.000233890 23 8 0.003809023 0.009802923 -0.006611697 24 8 -0.002886536 0.002861974 0.001190858 25 34 -0.000617081 0.001772189 0.002394173 26 34 -0.000258083 -0.001251538 0.000490138 27 34 -0.000241315 -0.000473306 0.001365727 28 34 0.000956032 -0.000697969 0.000784265 29 34 0.000054185 -0.000297566 -0.000043740 30 34 -0.001118889 -0.000487412 0.000596434 31 34 0.000548188 0.000139440 -0.000596350 32 34 -0.000632405 0.000957613 0.000901588 33 34 -0.000354386 0.000597081 -0.000611136 34 34 0.000100030 0.000819052 0.000702284 35 34 -0.000278424 0.003228547 0.002171459 36 34 0.000269598 -0.000664413 0.000057128 37 34 0.001009732 0.000790466 0.000971318 ------------------------------------------------------------------- Cartesian Forces: Max 0.017714216 RMS 0.004272575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022642565 RMS 0.003135837 Search for a local minimum. Step number 19 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 17 16 19 18 DE= 2.72D-03 DEPred=-4.75D-03 R=-5.72D-01 Trust test=-5.72D-01 RLast= 6.54D-01 DXMaxT set to 3.42D-01 ITU= -1 0 -1 0 -1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.69535. Iteration 1 RMS(Cart)= 0.14452378 RMS(Int)= 0.00353316 Iteration 2 RMS(Cart)= 0.00836186 RMS(Int)= 0.00004699 Iteration 3 RMS(Cart)= 0.00003711 RMS(Int)= 0.00004248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.61512 -0.00236 -0.05820 0.00000 -0.05820 5.55692 R2 5.21550 0.00092 -0.01020 0.00000 -0.01019 5.20531 R3 5.30170 -0.00235 -0.00674 0.00000 -0.00676 5.29494 R4 5.24862 -0.00015 -0.01824 0.00000 -0.01826 5.23036 R5 5.11832 -0.00084 -0.00430 0.00000 -0.00430 5.11402 R6 5.12896 -0.00028 -0.00938 0.00000 -0.00937 5.11959 R7 5.14227 -0.00095 -0.01773 0.00000 -0.01774 5.12453 R8 5.12281 -0.00054 -0.00751 0.00000 -0.00752 5.11529 R9 5.13497 -0.00024 -0.01056 0.00000 -0.01055 5.12442 R10 5.11656 -0.00064 -0.01385 0.00000 -0.01385 5.10271 R11 5.13338 -0.00031 -0.00839 0.00000 -0.00838 5.12500 R12 5.10683 -0.00024 -0.00246 0.00000 -0.00246 5.10437 R13 5.13337 -0.00026 -0.00981 0.00000 -0.00981 5.12356 R14 5.14956 -0.00205 0.00212 0.00000 0.00214 5.15170 R15 5.09033 -0.00369 -0.01532 0.00000 -0.01531 5.07502 R16 5.27552 -0.00183 -0.01411 0.00000 -0.01410 5.26141 R17 5.09339 0.00109 0.02196 0.00000 0.02197 5.11536 R18 5.25610 0.00103 -0.01596 0.00000 -0.01595 5.24015 R19 5.05398 0.00042 0.00943 0.00000 0.00943 5.06341 R20 5.11088 0.00055 0.02223 0.00000 0.02225 5.13312 R21 5.26036 0.00101 -0.01582 0.00000 -0.01582 5.24453 R22 5.05780 0.00062 0.02205 0.00000 0.02205 5.07985 R23 5.07563 0.00012 0.01137 0.00000 0.01139 5.08701 R24 5.28019 -0.00113 -0.01223 0.00000 -0.01222 5.26796 R25 5.10088 0.00038 0.02382 0.00000 0.02384 5.12471 R26 5.09309 0.00019 0.02697 0.00000 0.02699 5.12008 R27 5.28197 -0.00116 -0.01360 0.00000 -0.01360 5.26836 R28 5.08892 -0.00160 -0.01546 0.00000 -0.01548 5.07344 R29 5.07247 -0.00239 -0.01236 0.00000 -0.01235 5.06012 R30 5.26634 -0.00121 -0.00745 0.00000 -0.00744 5.25891 R31 5.12176 0.00006 0.02172 0.00000 0.02176 5.14353 R32 5.08382 -0.00004 0.00744 0.00000 0.00742 5.09124 R33 5.10487 -0.00066 0.00024 0.00000 0.00022 5.10509 R34 5.05884 0.00041 0.01767 0.00000 0.01764 5.07648 R35 5.06003 0.00014 0.02204 0.00000 0.02202 5.08204 R36 5.07870 0.00026 0.01314 0.00000 0.01311 5.09180 R37 5.09556 -0.00031 0.00401 0.00000 0.00397 5.09953 R38 3.67755 0.00666 -0.06793 0.00000 -0.06793 3.60962 R39 2.47719 -0.01309 -0.01971 0.00000 -0.01971 2.45747 R40 2.81249 -0.00120 -0.00850 0.00000 -0.00850 2.80399 R41 2.74906 0.00580 0.00554 0.00000 0.00554 2.75459 R42 2.59396 0.00181 0.00054 0.00000 0.00054 2.59450 R43 2.33992 0.00376 0.00105 0.00000 0.00105 2.34097 R44 2.56660 0.00950 0.01477 0.00000 0.01477 2.58137 R45 2.34268 -0.01139 -0.00855 0.00000 -0.00855 2.33413 R46 1.89352 -0.01113 -0.01574 0.00000 -0.01574 1.87778 R47 1.86845 -0.00319 -0.00515 0.00000 -0.00515 1.86330 A1 1.79853 0.00340 0.03472 0.00000 0.03474 1.83327 A2 1.54993 -0.00248 -0.03258 0.00000 -0.03265 1.51728 A3 1.70395 -0.00159 -0.01772 0.00000 -0.01772 1.68623 A4 2.04755 0.00030 -0.00451 0.00000 -0.00452 2.04302 A5 2.08691 -0.00124 0.00528 0.00000 0.00531 2.09222 A6 2.08154 0.00126 0.00475 0.00000 0.00481 2.08635 A7 2.21502 0.00029 -0.00708 0.00000 -0.00709 2.20793 A8 1.84517 -0.00015 0.01127 0.00000 0.01125 1.85642 A9 2.21180 -0.00012 -0.00419 0.00000 -0.00416 2.20764 A10 2.21662 0.00016 -0.00445 0.00000 -0.00444 2.21218 A11 1.82910 -0.00004 0.00870 0.00000 0.00868 1.83779 A12 2.22260 -0.00005 -0.00308 0.00000 -0.00306 2.21954 A13 2.22403 -0.00007 -0.00886 0.00000 -0.00887 2.21515 A14 2.20671 -0.00014 -0.00398 0.00000 -0.00393 2.20278 A15 1.84193 0.00021 0.01285 0.00000 0.01282 1.85475 A16 2.27474 -0.00237 -0.02030 0.00000 -0.02035 2.25440 A17 1.73846 0.00155 0.00946 0.00000 0.00953 1.74799 A18 2.18911 0.00084 0.00207 0.00000 0.00215 2.19127 A19 1.75196 0.00115 0.00666 0.00000 0.00668 1.75864 A20 2.21993 -0.00066 -0.01021 0.00000 -0.01022 2.20971 A21 2.22170 -0.00057 -0.00207 0.00000 -0.00205 2.21965 A22 1.74193 0.00120 0.00105 0.00000 0.00109 1.74302 A23 2.23724 -0.00093 -0.01141 0.00000 -0.01143 2.22580 A24 2.22545 -0.00041 0.00324 0.00000 0.00330 2.22875 A25 2.20125 0.00041 -0.00058 0.00000 -0.00053 2.20073 A26 2.25410 0.00034 -0.00409 0.00000 -0.00406 2.25004 A27 1.75248 -0.00080 -0.00510 0.00000 -0.00505 1.74742 A28 1.75389 -0.00013 0.00095 0.00000 0.00100 1.75489 A29 2.22520 0.00016 -0.00577 0.00000 -0.00580 2.21940 A30 2.20325 -0.00021 -0.00185 0.00000 -0.00183 2.20142 A31 2.21613 0.00054 -0.00981 0.00000 -0.00980 2.20633 A32 2.23735 -0.00148 -0.00483 0.00000 -0.00484 2.23251 A33 1.74447 0.00077 0.00573 0.00000 0.00583 1.75031 A34 2.38159 0.00023 -0.02284 0.00000 -0.02286 2.35873 A35 2.40441 0.00004 -0.03203 0.00000 -0.03205 2.37237 A36 2.38498 -0.00056 -0.02664 0.00000 -0.02667 2.35831 A37 1.78095 -0.00601 -0.00095 0.00000 -0.00095 1.78001 A38 1.21280 0.02264 0.06306 0.00000 0.06309 1.27589 A39 2.40156 -0.01488 -0.02833 0.00000 -0.02830 2.37325 A40 2.66849 -0.00775 -0.03450 0.00000 -0.03448 2.63402 A41 2.70879 -0.01931 -0.01466 0.00000 -0.01466 2.69413 A42 1.94198 -0.00177 -0.00614 0.00000 -0.00612 1.93586 A43 2.15860 0.00312 0.00419 0.00000 0.00420 2.16280 A44 2.18237 -0.00132 0.00212 0.00000 0.00213 2.18450 A45 1.84818 0.01484 0.03596 0.00000 0.03604 1.88423 A46 2.21091 -0.01043 -0.02558 0.00000 -0.02550 2.18542 A47 2.21988 -0.00420 -0.00810 0.00000 -0.00802 2.21185 A48 2.08703 -0.00939 -0.03961 0.00000 -0.03961 2.04741 A49 1.94001 0.00158 0.01126 0.00000 0.01126 1.95128 A50 1.60780 -0.00035 0.00406 0.00000 0.00410 1.61190 A51 1.65704 0.00013 -0.00382 0.00000 -0.00380 1.65324 A52 1.86303 -0.00019 0.01384 0.00000 0.01383 1.87686 A53 1.31843 0.00057 0.01114 0.00000 0.01110 1.32953 A54 1.88590 0.00071 -0.00130 0.00000 -0.00129 1.88462 A55 1.90428 -0.00073 0.00354 0.00000 0.00355 1.90783 A56 1.83839 -0.00033 -0.00806 0.00000 -0.00804 1.83035 A57 1.65546 -0.00014 -0.00468 0.00000 -0.00467 1.65079 A58 1.86143 -0.00019 0.01624 0.00000 0.01624 1.87766 A59 1.31534 0.00051 0.00455 0.00000 0.00451 1.31985 A60 1.97499 -0.00028 0.00645 0.00000 0.00648 1.98147 A61 1.98042 0.00033 0.00738 0.00000 0.00743 1.98785 A62 1.96677 -0.00003 0.00630 0.00000 0.00633 1.97311 A63 1.66904 -0.00010 0.00074 0.00000 0.00076 1.66980 A64 1.86146 0.00035 0.01542 0.00000 0.01542 1.87688 A65 1.32029 0.00036 0.01174 0.00000 0.01171 1.33200 A66 1.59581 0.00003 0.00309 0.00000 0.00309 1.59890 A67 1.66339 0.00015 -0.00640 0.00000 -0.00639 1.65701 A68 1.85821 0.00031 0.01825 0.00000 0.01825 1.87646 A69 1.32296 -0.00010 0.00388 0.00000 0.00381 1.32678 A70 1.92856 0.00028 0.01127 0.00000 0.01131 1.93988 A71 1.90704 -0.00084 -0.00043 0.00000 -0.00043 1.90661 A72 1.83514 0.00024 0.00905 0.00000 0.00909 1.84422 A73 1.65382 -0.00037 -0.00195 0.00000 -0.00196 1.65186 A74 1.85777 -0.00011 0.01801 0.00000 0.01802 1.87580 A75 1.34095 0.00056 -0.00058 0.00000 -0.00051 1.34044 A76 1.58619 0.00143 0.01131 0.00000 0.01136 1.59754 A77 1.87910 -0.00007 0.01101 0.00000 0.01100 1.89009 A78 1.90109 0.00079 0.00429 0.00000 0.00430 1.90539 A79 1.85456 -0.00021 -0.00202 0.00000 -0.00198 1.85258 A80 1.66813 -0.00037 -0.00371 0.00000 -0.00371 1.66442 A81 1.85366 0.00002 0.01904 0.00000 0.01908 1.87274 A82 1.34793 -0.00011 -0.00299 0.00000 -0.00291 1.34502 D1 2.53831 0.00651 0.09033 0.00000 0.09027 2.62858 D2 -1.68895 0.00653 0.07984 0.00000 0.08008 -1.60887 D3 0.39452 0.00737 0.08061 0.00000 0.08044 0.47495 D4 -2.24939 -0.00057 -0.01753 0.00000 -0.01743 -2.26682 D5 2.04356 -0.00018 -0.00918 0.00000 -0.00911 2.03444 D6 2.36726 0.00038 0.00316 0.00000 0.00320 2.37046 D7 0.37702 0.00077 0.01151 0.00000 0.01152 0.38854 D8 -0.38626 -0.00077 -0.01358 0.00000 -0.01357 -0.39984 D9 -2.37650 -0.00039 -0.00522 0.00000 -0.00526 -2.38176 D10 -2.19186 -0.00345 -0.03422 0.00000 -0.03415 -2.22601 D11 2.08030 -0.00341 -0.05143 0.00000 -0.05137 2.02892 D12 -0.37522 -0.00088 -0.01238 0.00000 -0.01241 -0.38762 D13 -2.38624 -0.00083 -0.02960 0.00000 -0.02963 -2.41588 D14 2.37954 -0.00030 0.00442 0.00000 0.00444 2.38398 D15 0.36852 -0.00026 -0.01279 0.00000 -0.01279 0.35573 D16 -1.97256 0.00324 0.04895 0.00000 0.04898 -1.92357 D17 2.30661 0.00313 0.04320 0.00000 0.04323 2.34985 D18 2.39515 0.00062 0.01699 0.00000 0.01698 2.41213 D19 0.39113 0.00051 0.01123 0.00000 0.01123 0.40236 D20 -0.35082 -0.00032 0.00185 0.00000 0.00185 -0.34897 D21 -2.35483 -0.00044 -0.00391 0.00000 -0.00390 -2.35873 D22 -1.56074 -0.00010 0.00133 0.00000 0.00134 -1.55940 D23 -0.23160 0.00038 0.00481 0.00000 0.00483 -0.22677 D24 1.42836 0.00006 0.00119 0.00000 0.00120 1.42956 D25 2.75750 0.00055 0.00467 0.00000 0.00469 2.76219 D26 0.35288 0.00018 -0.00850 0.00000 -0.00850 0.34438 D27 2.62218 0.00019 0.01389 0.00000 0.01382 2.63599 D28 -2.60525 -0.00003 -0.00951 0.00000 -0.00951 -2.61476 D29 -0.33595 -0.00002 0.01288 0.00000 0.01281 -0.32314 D30 -1.45117 -0.00024 0.00183 0.00000 0.00183 -1.44935 D31 -2.81766 -0.00002 0.00542 0.00000 0.00527 -2.81239 D32 1.53830 -0.00003 0.00136 0.00000 0.00135 1.53965 D33 0.17180 0.00019 0.00494 0.00000 0.00480 0.17660 D34 1.53182 0.00024 0.00814 0.00000 0.00813 1.53995 D35 0.19898 -0.00039 -0.00256 0.00000 -0.00255 0.19643 D36 -1.43514 -0.00011 0.00122 0.00000 0.00122 -1.43391 D37 -2.76798 -0.00074 -0.00949 0.00000 -0.00946 -2.77744 D38 -0.33351 -0.00015 0.00658 0.00000 0.00655 -0.32696 D39 -2.60969 -0.00034 -0.01615 0.00000 -0.01613 -2.62581 D40 2.59517 0.00028 0.01602 0.00000 0.01598 2.61115 D41 0.31899 0.00009 -0.00672 0.00000 -0.00670 0.31230 D42 1.44815 0.00009 0.00027 0.00000 0.00028 1.44843 D43 2.78633 0.00044 0.01327 0.00000 0.01323 2.79957 D44 -1.51801 -0.00029 -0.00652 0.00000 -0.00649 -1.52450 D45 -0.17982 0.00007 0.00648 0.00000 0.00646 -0.17336 D46 -2.61310 -0.00010 -0.01853 0.00000 -0.01847 -2.63158 D47 -0.33969 -0.00022 0.00382 0.00000 0.00381 -0.33588 D48 0.35024 -0.00011 -0.01723 0.00000 -0.01718 0.33306 D49 2.62366 -0.00023 0.00512 0.00000 0.00510 2.62876 D50 1.55307 0.00011 0.00261 0.00000 0.00260 1.55567 D51 0.21379 0.00017 0.00012 0.00000 0.00011 0.21390 D52 -1.43992 0.00014 0.00251 0.00000 0.00250 -1.43742 D53 -2.77920 0.00020 0.00002 0.00000 0.00001 -2.77919 D54 -1.55202 -0.00046 0.00316 0.00000 0.00319 -1.54882 D55 -0.19669 0.00002 0.00225 0.00000 0.00239 -0.19430 D56 1.44291 -0.00048 0.00269 0.00000 0.00272 1.44563 D57 2.79824 0.00000 0.00179 0.00000 0.00192 2.80016 D58 -1.04620 -0.00175 0.00010 0.00000 0.00014 -1.04606 D59 1.67995 -0.00121 -0.01741 0.00000 -0.01738 1.66257 D60 0.83664 0.00047 -0.00111 0.00000 -0.00117 0.83547 D61 2.87132 0.00124 0.00825 0.00000 0.00819 2.87950 D62 -1.79475 -0.00004 0.02106 0.00000 0.02103 -1.77372 D63 0.23993 0.00073 0.03042 0.00000 0.03039 0.27031 D64 -2.24905 0.00034 -0.00082 0.00000 -0.00085 -2.24990 D65 -0.40962 0.00043 0.01941 0.00000 0.01942 -0.39021 D66 0.50538 -0.00022 -0.02504 0.00000 -0.02499 0.48038 D67 2.34481 -0.00013 -0.00481 0.00000 -0.00473 2.34008 D68 -1.67505 0.00108 0.01087 0.00000 0.01085 -1.66420 D69 1.04451 0.00086 -0.00073 0.00000 -0.00075 1.04376 D70 2.23853 0.00032 0.00551 0.00000 0.00553 2.24407 D71 0.38908 0.00047 -0.01244 0.00000 -0.01243 0.37665 D72 -0.48043 0.00057 0.01999 0.00000 0.02000 -0.46043 D73 -2.32988 0.00072 0.00204 0.00000 0.00204 -2.32784 D74 -0.85006 -0.00074 0.00072 0.00000 0.00074 -0.84932 D75 -2.86993 -0.00094 -0.01319 0.00000 -0.01317 -2.88309 D76 1.76046 -0.00065 -0.01275 0.00000 -0.01276 1.74770 D77 -0.25941 -0.00085 -0.02667 0.00000 -0.02667 -0.28608 D78 1.68602 -0.00145 -0.01898 0.00000 -0.01898 1.66705 D79 -1.05810 -0.00114 -0.00435 0.00000 -0.00433 -1.06243 D80 -2.25059 -0.00009 -0.00120 0.00000 -0.00122 -2.25182 D81 -0.39983 -0.00031 0.01410 0.00000 0.01410 -0.38573 D82 0.49735 -0.00057 -0.02070 0.00000 -0.02069 0.47666 D83 2.34812 -0.00079 -0.00540 0.00000 -0.00536 2.34276 D84 0.85403 0.00137 0.00710 0.00000 0.00709 0.86112 D85 2.88753 0.00071 0.00656 0.00000 0.00657 2.89410 D86 -1.78595 0.00149 0.02763 0.00000 0.02762 -1.75833 D87 0.24755 0.00082 0.02709 0.00000 0.02709 0.27465 D88 1.78172 -0.00049 -0.03161 0.00000 -0.03160 1.75012 D89 -0.23919 -0.00080 -0.02759 0.00000 -0.02762 -0.26681 D90 -0.87048 -0.00014 -0.00155 0.00000 -0.00153 -0.87201 D91 -2.89140 -0.00045 0.00247 0.00000 0.00246 -2.88894 D92 -0.50901 0.00039 0.02218 0.00000 0.02216 -0.48686 D93 -2.35532 0.00000 0.00610 0.00000 0.00608 -2.34924 D94 2.25287 0.00030 -0.00127 0.00000 -0.00131 2.25156 D95 0.40657 -0.00009 -0.01736 0.00000 -0.01739 0.38918 D96 1.05925 -0.00042 -0.00823 0.00000 -0.00823 1.05101 D97 -1.68598 -0.00033 0.01506 0.00000 0.01509 -1.67089 D98 1.67265 0.00028 -0.00255 0.00000 -0.00253 1.67012 D99 -1.01739 0.00074 0.01101 0.00000 0.01104 -1.00635 D100 -2.24229 0.00033 -0.00713 0.00000 -0.00715 -2.24944 D101 -0.39793 0.00061 0.01325 0.00000 0.01325 -0.38467 D102 0.45565 0.00001 -0.02194 0.00000 -0.02196 0.43369 D103 2.30001 0.00029 -0.00156 0.00000 -0.00156 2.29845 D104 0.83191 0.00001 -0.00160 0.00000 -0.00160 0.83032 D105 2.88760 -0.00071 0.00904 0.00000 0.00898 2.89658 D106 -1.74876 0.00053 0.01502 0.00000 0.01503 -1.73374 D107 0.30693 -0.00019 0.02565 0.00000 0.02560 0.33253 D108 1.77068 0.00010 -0.00381 0.00000 -0.00378 1.76690 D109 -0.29953 0.00007 -0.02191 0.00000 -0.02189 -0.32142 D110 -0.85020 0.00039 0.01930 0.00000 0.01935 -0.83085 D111 -2.92041 0.00036 0.00121 0.00000 0.00124 -2.91917 D112 -0.46643 0.00006 0.01623 0.00000 0.01624 -0.45019 D113 -2.31294 0.00008 -0.00268 0.00000 -0.00269 -2.31563 D114 2.26694 -0.00072 -0.00336 0.00000 -0.00335 2.26359 D115 0.42043 -0.00070 -0.02227 0.00000 -0.02228 0.39815 D116 1.03225 0.00180 -0.00151 0.00000 -0.00150 1.03075 D117 -1.69398 0.00190 0.02015 0.00000 0.02012 -1.67387 D118 -0.06837 0.00137 -0.00161 0.00000 -0.00163 -0.07000 D119 -1.65448 0.00101 0.00246 0.00000 0.00250 -1.65198 D120 0.08297 -0.00138 0.00088 0.00000 0.00089 0.08386 D121 1.66688 -0.00133 -0.00690 0.00000 -0.00692 1.65997 D122 0.00027 0.00039 0.02563 0.00000 0.02569 0.02595 D123 1.59081 0.00018 0.01922 0.00000 0.01931 1.61011 D124 0.01131 -0.00048 -0.02884 0.00000 -0.02889 -0.01757 D125 -1.59739 -0.00005 -0.01980 0.00000 -0.01991 -1.61730 D126 0.03531 -0.00018 -0.00162 0.00000 -0.00160 0.03371 D127 1.63525 -0.00027 -0.00092 0.00000 -0.00098 1.63427 D128 -0.05028 0.00007 -0.00180 0.00000 -0.00181 -0.05208 D129 -1.64574 0.00002 0.00836 0.00000 0.00838 -1.63736 D130 -1.78535 0.00412 -0.00599 0.00000 -0.00612 -1.79147 D131 1.37831 0.00352 -0.02180 0.00000 -0.02166 1.35665 D132 2.89407 0.00078 -0.14424 0.00000 -0.14422 2.74985 D133 -0.28018 0.00163 -0.12087 0.00000 -0.12089 -0.40107 D134 -1.14383 0.00165 -0.07464 0.00000 -0.07463 -1.21846 D135 1.90456 0.00402 -0.04044 0.00000 -0.04037 1.86418 D136 2.04313 0.00011 -0.10708 0.00000 -0.10716 1.93598 D137 -1.19166 0.00249 -0.07289 0.00000 -0.07290 -1.26456 D138 -2.71318 -0.00143 0.16148 0.00000 0.16149 -2.55170 D139 0.40604 0.00016 0.17678 0.00000 0.17678 0.58282 D140 3.09610 0.00101 -0.00237 0.00000 -0.00237 3.09373 D141 -0.02276 -0.00067 -0.01793 0.00000 -0.01793 -0.04069 D142 3.08661 0.00012 -0.02007 0.00000 -0.02014 3.06647 D143 0.03886 -0.00184 -0.05395 0.00000 -0.05388 -0.01503 Item Value Threshold Converged? Maximum Force 0.022643 0.000450 NO RMS Force 0.003136 0.000300 NO Maximum Displacement 0.798954 0.001800 NO RMS Displacement 0.143866 0.001200 NO Predicted change in Energy=-6.086171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.453798 0.203276 2.671863 2 48 0 -1.909786 0.306890 -2.832949 3 48 0 2.381850 1.567622 -2.090465 4 48 0 1.260279 -2.810982 -1.896651 5 48 0 -3.917369 -1.248119 0.340204 6 48 0 -2.860950 2.901318 0.095637 7 48 0 0.845464 3.956942 0.772662 8 48 0 3.799935 1.019356 1.682986 9 48 0 2.866333 -2.751452 1.815792 10 48 0 -1.183944 -3.923187 1.121007 11 48 0 -0.861060 4.476948 -2.091786 12 48 0 -2.982833 -3.769399 -1.757789 13 48 0 5.069394 -1.377544 -0.347111 14 16 0 -1.149672 -0.086630 5.514188 15 6 0 -2.987197 -0.600111 5.422366 16 6 0 -2.962232 0.657820 5.751197 17 6 0 -3.525080 1.997520 5.866099 18 6 0 -3.732812 -1.846868 5.120142 19 8 0 -3.582065 -2.115677 3.789361 20 8 0 -2.552159 2.953183 5.707586 21 1 0 -3.974103 -2.962570 3.448078 22 1 0 -2.925899 3.865058 5.739682 23 8 0 -4.323001 -2.543290 5.952195 24 8 0 -4.724788 2.228024 6.071453 25 34 0 -1.540240 5.228191 0.506585 26 34 0 1.804891 4.198479 -1.820285 27 34 0 1.525089 2.118449 2.612270 28 34 0 -2.910410 2.816399 -2.675592 29 34 0 0.707844 -0.379239 -2.962752 30 34 0 4.790108 1.241895 -0.913402 31 34 0 5.034239 -1.263615 2.469650 32 34 0 3.576747 -3.589967 -0.746350 33 34 0 0.366342 -2.474695 2.754579 34 34 0 -0.523186 -4.800467 -1.435999 35 34 0 -3.899872 -3.906861 0.942490 36 34 0 -3.000114 0.823706 1.781924 37 34 0 -4.000186 -1.375221 -2.439880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.695049 0.000000 3 Cd 5.708073 4.534188 0.000000 4 Cd 5.735428 4.543906 4.524119 0.000000 5 Cd 4.420351 4.064152 7.315511 5.852700 0.000000 6 Cd 4.439679 4.026460 5.834787 7.320117 4.288783 7 Cd 4.402846 5.823634 4.033215 7.287118 7.068540 8 Cd 4.442759 7.314519 4.068230 5.825388 8.154832 9 Cd 4.526207 7.333182 5.843626 4.045391 7.103238 10 Cd 4.468330 5.835594 7.292285 4.039491 3.903492 11 Cd 6.412681 4.363317 4.356678 7.592896 6.930511 12 Cd 6.465291 4.350118 7.574582 4.352224 3.410540 13 Cd 6.489904 7.597740 4.351572 4.354902 9.013937 14 S 2.940595 8.390907 8.546282 8.255331 5.981581 15 C 3.824762 8.374585 9.485165 8.746257 5.207063 16 C 3.997643 8.655539 9.533028 9.399562 5.815818 17 C 4.780714 9.007821 9.918848 10.309299 6.420559 18 C 4.577018 8.438823 10.051899 8.665786 4.820827 19 O 4.051222 7.247092 9.149171 7.500833 3.572363 20 O 4.602251 8.964164 9.331335 10.275442 6.951512 21 H 4.797670 7.375776 9.570592 7.482504 3.549851 22 H 5.378795 9.337186 9.734557 10.973020 7.502130 23 O 5.768443 9.545988 11.248955 9.635822 5.773773 24 O 5.822213 9.534326 10.842386 11.167063 6.751497 25 Se 5.578401 5.958881 5.960472 8.845720 6.900798 26 Se 6.422049 5.474375 2.706896 7.031001 8.190079 27 Se 2.754529 6.688088 4.811773 6.685789 6.790906 28 Se 6.438837 2.706224 5.468988 7.047610 5.160358 29 Se 5.782527 2.709171 2.711724 2.712034 5.749527 30 Se 6.436723 7.031890 2.700238 5.463724 9.142858 31 Se 5.684295 8.877134 5.987129 5.975090 9.201416 32 Se 6.505242 7.045668 5.462156 2.701117 7.926325 33 Se 2.801964 6.643677 6.623975 4.748279 5.067926 34 Se 6.474318 5.473502 7.029944 2.711273 5.224418 35 Se 5.635546 5.997505 8.867288 5.990729 2.726163 36 Se 2.767788 4.770007 6.671907 6.700285 2.685586 37 Se 6.418601 2.711785 7.036533 5.479873 2.784219 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.912827 0.000000 8 Cd 7.101327 4.264622 0.000000 9 Cd 8.228883 7.083402 3.886932 0.000000 10 Cd 7.101943 8.144709 7.041563 4.273224 0.000000 11 Cd 3.356633 3.374565 6.923057 9.022882 8.999364 12 Cd 6.924486 8.986400 8.987606 6.929607 3.398105 13 Cd 9.021921 6.895812 3.387913 3.379238 6.909408 14 S 6.420047 6.543173 6.356093 6.075171 5.832699 15 C 6.375734 7.554851 7.916488 7.204128 5.726801 16 C 6.085138 7.082978 7.899871 7.815544 6.751785 17 C 5.878449 6.991716 8.491825 8.933526 7.940503 18 C 6.967859 8.575861 8.761937 7.435436 5.176959 19 O 6.271670 8.098160 8.292115 6.773554 4.017237 20 O 5.620678 6.074936 7.764418 8.777754 8.378137 21 H 6.845666 8.846792 8.911058 7.035659 3.758063 22 H 5.726104 6.237220 8.354139 9.629385 9.220809 23 O 8.128999 9.787421 9.843814 8.296969 5.924371 24 O 6.295840 7.879978 9.663872 10.026512 8.653432 25 Se 2.706934 2.716332 6.900412 9.209051 9.178899 26 Se 5.208019 2.775286 5.134192 7.915128 9.140339 27 Se 5.116998 2.688141 2.691932 5.113634 6.787054 28 Se 2.772970 5.224738 8.200933 9.194796 7.925709 29 Se 5.731674 5.724921 5.753258 5.755081 5.728483 30 Se 7.893702 5.076860 2.787687 5.205404 8.155133 31 Se 9.236699 6.905057 2.711882 2.709428 6.896228 32 Se 9.180941 8.168424 5.215108 2.787897 5.124670 33 Se 6.810793 6.747111 5.014605 2.684748 2.677700 34 Se 8.193201 9.134747 7.892262 5.124593 2.782894 35 Se 6.938862 9.186210 9.170767 6.919477 2.721837 36 Se 2.679441 5.062040 6.803582 6.870088 5.125259 37 Se 5.100538 7.888772 9.141877 8.194745 5.206079 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.521485 0.000000 13 Cd 8.514062 8.517591 0.000000 14 S 8.874704 8.354934 8.642805 0.000000 15 C 9.314475 7.848505 9.939815 1.910129 0.000000 16 C 8.972906 8.716970 10.287813 1.973767 1.300439 17 C 8.750571 9.574709 11.129243 3.179637 2.689592 18 C 10.012467 7.180845 10.372558 3.150606 1.483807 19 O 9.244158 5.819343 9.617848 3.606743 2.305973 20 O 8.124769 10.055367 10.653762 3.353332 3.591170 21 H 9.784045 5.360471 9.934819 4.529597 3.233111 22 H 8.122183 10.700479 11.333960 4.338395 4.476849 23 O 11.223832 7.921064 11.369139 4.036960 2.416824 24 O 9.307230 10.015015 12.252514 4.295302 3.382141 25 Se 2.788760 9.389627 9.383593 7.312726 7.760650 26 Se 2.694171 9.295875 6.627161 8.993670 9.922024 27 Se 5.777920 8.607296 5.791546 4.520824 5.970589 28 Se 2.701497 6.649838 9.310653 8.865680 8.789503 29 Se 5.177122 5.154243 5.182790 8.683000 9.165823 30 Se 6.617391 9.286801 2.694466 8.852111 10.199089 31 Se 9.408257 9.403384 2.819284 6.992514 8.573342 32 Se 9.304808 6.639526 2.698556 8.591085 9.490925 33 Se 8.562658 5.766689 5.739593 3.951783 4.677326 34 Se 9.306699 2.686357 6.646731 8.421273 8.411392 35 Se 9.419631 2.855059 9.407882 6.561873 5.642416 36 Se 5.738236 5.798835 8.631064 4.264111 3.908994 37 Se 6.650050 2.689301 9.307899 8.547110 7.965039 16 17 18 19 20 16 C 0.000000 17 C 1.457668 0.000000 18 C 2.695456 3.921597 0.000000 19 O 3.453299 4.608088 1.366001 0.000000 20 O 2.332113 1.372951 4.977903 5.516668 0.000000 21 H 4.408567 5.536329 2.024552 0.993678 6.490256 22 H 3.207464 1.965374 5.801813 6.324831 0.986016 23 O 3.484135 4.611187 1.235168 2.325874 5.779873 24 O 2.382164 1.238790 4.300436 5.038005 2.319174 25 Se 7.100445 6.565152 8.726324 8.299281 5.766286 26 Se 9.622322 9.609023 10.741596 10.017784 8.786552 27 Se 5.667659 6.008847 7.046891 6.737685 5.186686 28 Se 8.699019 8.602841 9.121177 8.159174 8.391944 29 Se 9.511985 10.075477 9.338444 8.185938 9.844156 30 Se 10.239962 10.755230 10.889640 10.172638 10.033687 31 Se 8.854604 9.768972 9.177497 8.758330 9.263857 32 Se 10.149881 11.197342 9.533298 8.602024 11.046701 33 Se 5.465508 6.695180 4.774213 4.097510 6.833722 34 Se 9.348670 10.418476 7.874543 6.623385 10.736229 35 Se 6.696203 7.697019 4.660928 3.378463 8.460654 36 Se 3.972918 4.281812 4.337339 3.606722 4.488447 37 Se 8.503196 8.977215 7.579437 6.287014 9.338793 21 22 23 24 25 21 H 0.000000 22 H 7.277821 0.000000 23 O 2.562836 6.562315 0.000000 24 O 5.864118 2.454782 4.789686 0.000000 25 Se 9.036849 5.582427 9.889103 7.078849 0.000000 26 Se 10.603445 8.924385 11.975557 10.430673 4.202920 27 Se 7.533687 5.713374 8.190670 7.144153 4.847747 28 Se 8.486887 8.480375 10.254774 8.952595 4.221417 29 Se 8.348232 10.341687 10.462734 10.859474 6.966596 30 Se 10.654175 10.520517 12.021348 11.844573 7.614476 31 Se 9.219219 10.017993 10.065963 10.972835 9.445684 32 Se 8.660381 11.829219 10.410190 12.216667 10.271968 33 Se 4.422491 7.742232 5.676213 7.683542 8.247605 34 Se 6.256269 11.504553 8.609230 11.109229 10.265575 35 Se 2.678650 9.185009 5.209175 8.038878 9.444948 36 Se 4.249777 4.991911 5.520675 4.831839 4.812194 37 Se 6.098230 9.773426 8.479122 9.270988 7.637935 26 27 28 29 30 26 Se 0.000000 27 Se 4.904320 0.000000 28 Se 4.987561 6.937022 0.000000 29 Se 4.843990 6.163376 4.835941 0.000000 30 Se 4.298296 4.884574 8.054959 4.846936 0.000000 31 Se 7.659419 4.875739 10.307157 7.000772 4.216897 32 Se 8.059324 6.933661 9.319159 4.842708 4.984681 33 Se 8.217667 4.739190 8.259512 6.098806 6.843744 34 Se 9.303153 8.273773 8.077876 4.836701 8.063147 35 Se 10.289498 8.277845 7.698816 6.994718 10.269847 36 Se 6.888619 4.779466 4.883475 6.140683 8.253922 37 Se 8.071490 8.261878 4.337379 4.840550 9.297780 31 32 33 34 35 31 Se 0.000000 32 Se 4.228339 0.000000 33 Se 4.830855 4.879246 0.000000 34 Se 7.658223 4.330171 4.874569 0.000000 35 Se 9.441255 7.671534 4.851324 4.225843 0.000000 36 Se 8.329507 8.314312 4.812331 6.936968 4.887993 37 Se 10.282839 8.073603 6.874432 4.982933 4.226072 36 37 36 Se 0.000000 37 Se 4.864058 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.527954 0.123242 2.473330 2 48 0 -1.501707 1.065559 -3.058164 3 48 0 2.880175 1.368734 -1.932973 4 48 0 0.931041 -2.697190 -2.302822 5 48 0 -4.011600 -0.370640 -0.202449 6 48 0 -2.166023 3.489873 0.087272 7 48 0 1.609189 3.715755 1.090752 8 48 0 3.867467 0.174160 1.828509 9 48 0 2.223150 -3.330355 1.478017 10 48 0 -1.909307 -3.599434 0.424057 11 48 0 0.263093 4.848784 -1.788826 12 48 0 -3.414621 -2.803690 -2.516681 13 48 0 4.810599 -2.210888 -0.385086 14 16 0 -1.486793 -0.306576 5.219779 15 6 0 -3.375634 -0.433411 4.965250 16 6 0 -3.136623 0.755080 5.435893 17 6 0 -3.440382 2.161388 5.670039 18 6 0 -4.319715 -1.470696 4.481066 19 8 0 -4.119366 -1.629139 3.139158 20 8 0 -2.293429 2.916003 5.677125 21 1 0 -4.638034 -2.342801 2.681923 22 1 0 -2.487410 3.875984 5.791296 23 8 0 -5.095397 -2.116087 5.193406 24 8 0 -4.586278 2.603545 5.831346 25 34 0 -0.461391 5.455225 0.835014 26 34 0 2.797132 4.021097 -1.398781 27 34 0 1.778860 1.603831 2.745167 28 34 0 -2.013636 3.694992 -2.673900 29 34 0 0.938591 -0.109724 -3.115283 30 34 0 5.082134 0.455224 -0.664840 31 34 0 4.577396 -2.375504 2.419709 32 34 0 2.958685 -4.031716 -1.118028 33 34 0 -0.243606 -2.658719 2.297709 34 34 0 -1.230167 -4.329252 -2.174141 35 34 0 -4.549610 -3.026743 0.093570 36 34 0 -2.831174 1.322655 1.515608 37 34 0 -3.899218 -0.199142 -2.979109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148141 0.0145194 0.0117454 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4080.8129962566 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14618 LenP2D= 38496. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39310516 A.U. after 13 cycles Convg = 0.5744D-08 -V/T = 2.1786 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14618 LenP2D= 38496. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000191639 -0.001935108 -0.000618962 2 48 0.000268985 0.000528724 0.000154173 3 48 -0.000245561 0.000255109 0.000208975 4 48 0.000272274 0.000568346 -0.000021504 5 48 0.000722828 0.000525464 -0.000528755 6 48 -0.000224666 -0.000428403 -0.000125645 7 48 0.000020006 0.000013883 0.000027986 8 48 0.000008792 -0.000214020 -0.000496706 9 48 0.000080475 0.000161179 -0.000612027 10 48 0.001121762 0.000067674 -0.000904179 11 48 0.000455675 -0.000493085 -0.001742932 12 48 0.000757971 0.001031487 -0.000256943 13 48 -0.000425973 0.000215684 0.000379417 14 16 0.006705207 0.000133919 -0.000192322 15 6 -0.010732563 0.001138706 0.007223041 16 6 0.007571449 -0.001021673 -0.006377064 17 6 -0.004833012 -0.002094393 0.002555542 18 6 0.002746092 -0.003222596 -0.000204997 19 8 -0.000094552 -0.001674507 -0.001689915 20 8 0.000235149 0.002060342 0.000088889 21 1 -0.000714144 0.000115926 0.000707318 22 1 0.000398982 -0.000878419 0.000142186 23 8 0.000102894 0.003812101 -0.001773929 24 8 -0.001597043 0.001123710 -0.000205970 25 34 -0.000114189 0.000316379 0.001086721 26 34 -0.000040943 -0.000501999 0.000344954 27 34 0.000259663 0.000399411 0.000469779 28 34 0.000166046 -0.000453719 0.000391684 29 34 -0.000002890 -0.000383553 -0.000466889 30 34 -0.000152035 -0.000366359 0.000744081 31 34 -0.000683528 0.000147587 -0.001252770 32 34 -0.000406860 0.000261355 0.000776422 33 34 -0.000594534 0.000071150 -0.000030994 34 34 -0.001148594 0.000175133 0.000980434 35 34 0.000349336 0.000791350 0.000384515 36 34 -0.000436590 0.000620433 -0.000507325 37 34 0.000012452 -0.000867218 0.001343715 ------------------------------------------------------------------- Cartesian Forces: Max 0.010732563 RMS 0.001960559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009765440 RMS 0.001114669 Search for a local minimum. Step number 20 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 17 16 19 18 20 ITU= 0 -1 0 -1 0 -1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00162 0.00237 0.00348 0.00397 0.00773 Eigenvalues --- 0.00970 0.00991 0.01060 0.01245 0.01352 Eigenvalues --- 0.01368 0.01401 0.01739 0.01795 0.01850 Eigenvalues --- 0.02013 0.02053 0.02455 0.02673 0.02708 Eigenvalues --- 0.02837 0.03145 0.03857 0.03935 0.04341 Eigenvalues --- 0.04593 0.04819 0.05035 0.06209 0.06663 Eigenvalues --- 0.06803 0.07059 0.07171 0.07345 0.07611 Eigenvalues --- 0.07662 0.07727 0.07798 0.07892 0.08043 Eigenvalues --- 0.08088 0.08756 0.08887 0.08959 0.09022 Eigenvalues --- 0.09031 0.09078 0.09137 0.09162 0.09202 Eigenvalues --- 0.09409 0.09537 0.09595 0.09621 0.09747 Eigenvalues --- 0.09992 0.10082 0.10175 0.10446 0.10533 Eigenvalues --- 0.10649 0.10831 0.11006 0.11053 0.11078 Eigenvalues --- 0.11318 0.11624 0.11744 0.11827 0.12150 Eigenvalues --- 0.12615 0.12934 0.13181 0.13572 0.14173 Eigenvalues --- 0.14799 0.15251 0.15727 0.15780 0.15879 Eigenvalues --- 0.16760 0.17730 0.18230 0.18303 0.18477 Eigenvalues --- 0.19096 0.19749 0.19859 0.21992 0.24605 Eigenvalues --- 0.24918 0.25077 0.25144 0.27429 0.28351 Eigenvalues --- 0.31341 0.35939 0.40567 0.43010 0.54006 Eigenvalues --- 0.55068 0.63770 0.73818 0.79952 0.81524 RFO step: Lambda=-3.95595188D-03 EMin= 1.62171226D-03 Quartic linear search produced a step of -0.01013. Iteration 1 RMS(Cart)= 0.09828390 RMS(Int)= 0.01180068 Iteration 2 RMS(Cart)= 0.02641274 RMS(Int)= 0.00081933 Iteration 3 RMS(Cart)= 0.00099854 RMS(Int)= 0.00032862 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00032861 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.55692 0.00036 -0.00026 0.00464 0.00438 5.56130 R2 5.20531 0.00046 -0.00005 0.00461 0.00452 5.20982 R3 5.29494 -0.00096 -0.00003 -0.00381 -0.00387 5.29107 R4 5.23036 0.00016 -0.00008 0.01160 0.01149 5.24185 R5 5.11402 -0.00055 -0.00002 -0.00680 -0.00683 5.10720 R6 5.11959 -0.00021 -0.00004 -0.00110 -0.00109 5.11850 R7 5.12453 -0.00007 -0.00008 0.00572 0.00567 5.13020 R8 5.11529 -0.00049 -0.00003 -0.00484 -0.00484 5.11045 R9 5.12442 -0.00013 -0.00005 0.00099 0.00100 5.12542 R10 5.10271 -0.00026 -0.00006 0.00005 -0.00001 5.10270 R11 5.12500 -0.00036 -0.00004 -0.00338 -0.00337 5.12163 R12 5.10437 -0.00043 -0.00001 -0.00504 -0.00505 5.09932 R13 5.12356 0.00001 -0.00004 0.00315 0.00309 5.12665 R14 5.15170 -0.00043 0.00001 0.00687 0.00694 5.15864 R15 5.07502 -0.00132 -0.00007 -0.00349 -0.00357 5.07146 R16 5.26141 -0.00100 -0.00006 -0.01131 -0.01137 5.25004 R17 5.11536 0.00014 0.00010 -0.00287 -0.00276 5.11261 R18 5.24015 0.00054 -0.00007 0.00231 0.00223 5.24239 R19 5.06341 -0.00028 0.00004 -0.00545 -0.00542 5.05799 R20 5.13312 -0.00002 0.00010 -0.00315 -0.00304 5.13009 R21 5.24453 0.00072 -0.00007 0.00464 0.00461 5.24914 R22 5.07985 0.00004 0.00010 -0.00651 -0.00639 5.07346 R23 5.08701 -0.00019 0.00005 -0.00525 -0.00524 5.08178 R24 5.26796 -0.00104 -0.00005 -0.01340 -0.01349 5.25448 R25 5.12471 -0.00054 0.00011 -0.01009 -0.00994 5.11478 R26 5.12008 -0.00074 0.00012 -0.01212 -0.01194 5.10814 R27 5.26836 -0.00111 -0.00006 -0.01323 -0.01328 5.25509 R28 5.07344 -0.00060 -0.00007 0.00222 0.00218 5.07562 R29 5.06012 -0.00114 -0.00005 -0.00450 -0.00454 5.05558 R30 5.25891 -0.00109 -0.00003 -0.01471 -0.01471 5.24419 R31 5.14353 -0.00030 0.00010 -0.00323 -0.00309 5.14043 R32 5.09124 -0.00033 0.00003 -0.00235 -0.00236 5.08889 R33 5.10509 -0.00033 0.00000 0.00244 0.00241 5.10750 R34 5.07648 -0.00078 0.00008 -0.01126 -0.01126 5.06522 R35 5.08204 -0.00099 0.00010 -0.01535 -0.01534 5.06670 R36 5.09180 -0.00036 0.00006 -0.00381 -0.00382 5.08798 R37 5.09953 -0.00025 0.00002 0.00240 0.00235 5.10188 R38 3.60962 0.00682 -0.00030 0.04984 0.04954 3.65916 R39 2.45747 -0.00172 -0.00009 0.01358 0.01349 2.47097 R40 2.80399 0.00040 -0.00004 0.00769 0.00765 2.81164 R41 2.75459 0.00263 0.00002 0.00619 0.00621 2.76081 R42 2.59450 0.00124 0.00000 0.00263 0.00263 2.59713 R43 2.34097 0.00172 0.00000 0.00199 0.00200 2.34297 R44 2.58137 0.00118 0.00007 -0.00537 -0.00530 2.57606 R45 2.33413 -0.00339 -0.00004 0.00183 0.00179 2.33592 R46 1.87778 -0.00006 -0.00007 0.00818 0.00811 1.88589 R47 1.86330 -0.00096 -0.00002 -0.00073 -0.00075 1.86255 A1 1.83327 0.00009 0.00015 -0.02239 -0.02238 1.81089 A2 1.51728 -0.00009 -0.00014 0.03072 0.03062 1.54790 A3 1.68623 0.00006 -0.00008 0.00239 0.00210 1.68833 A4 2.04302 0.00003 -0.00002 0.00476 0.00478 2.04780 A5 2.09222 -0.00075 0.00002 -0.00923 -0.00923 2.08299 A6 2.08635 0.00075 0.00002 0.00130 0.00129 2.08764 A7 2.20793 0.00029 -0.00003 0.00192 0.00186 2.20979 A8 1.85642 -0.00012 0.00005 -0.00381 -0.00378 1.85263 A9 2.20764 -0.00016 -0.00002 0.00156 0.00159 2.20923 A10 2.21218 0.00021 -0.00002 0.00168 0.00167 2.21385 A11 1.83779 -0.00020 0.00004 -0.00378 -0.00377 1.83402 A12 2.21954 0.00001 -0.00001 0.00175 0.00176 2.22130 A13 2.21515 0.00018 -0.00004 0.00351 0.00353 2.21868 A14 2.20278 0.00005 -0.00002 0.00008 0.00009 2.20287 A15 1.85475 -0.00024 0.00006 -0.00432 -0.00437 1.85037 A16 2.25440 -0.00037 -0.00009 -0.00412 -0.00439 2.25000 A17 1.74799 0.00001 0.00004 0.00229 0.00242 1.75041 A18 2.19127 0.00045 0.00001 0.00967 0.00959 2.20085 A19 1.75864 0.00069 0.00003 0.01165 0.01176 1.77040 A20 2.20971 -0.00048 -0.00005 -0.01488 -0.01511 2.19459 A21 2.21965 -0.00024 -0.00001 0.00974 0.00973 2.22939 A22 1.74302 0.00058 0.00000 0.01176 0.01185 1.75487 A23 2.22580 -0.00033 -0.00005 -0.00956 -0.00978 2.21602 A24 2.22875 -0.00027 0.00001 0.00420 0.00418 2.23293 A25 2.20073 0.00040 0.00000 0.01234 0.01232 2.21304 A26 2.25004 0.00036 -0.00002 -0.01044 -0.01059 2.23945 A27 1.74742 -0.00070 -0.00002 0.00388 0.00391 1.75134 A28 1.75489 -0.00037 0.00000 0.00418 0.00420 1.75909 A29 2.21940 0.00011 -0.00003 -0.01243 -0.01253 2.20688 A30 2.20142 0.00025 -0.00001 0.01329 0.01327 2.21469 A31 2.20633 0.00066 -0.00004 0.01919 0.01919 2.22552 A32 2.23251 -0.00074 -0.00002 -0.01813 -0.01834 2.21417 A33 1.75031 0.00007 0.00002 0.00562 0.00569 1.75600 A34 2.35873 0.00051 -0.00010 -0.00931 -0.00961 2.34912 A35 2.37237 0.00085 -0.00014 -0.00570 -0.00591 2.36645 A36 2.35831 0.00011 -0.00012 -0.01189 -0.01205 2.34625 A37 1.78001 0.00127 0.00000 -0.01826 -0.01827 1.76174 A38 1.27589 0.00611 0.00028 -0.01476 -0.01448 1.26140 A39 2.37325 -0.00351 -0.00013 0.00835 0.00823 2.38148 A40 2.63402 -0.00260 -0.00015 0.00640 0.00625 2.64027 A41 2.69413 -0.00977 -0.00007 -0.07217 -0.07224 2.62189 A42 1.93586 0.00013 -0.00003 0.00690 0.00687 1.94273 A43 2.16280 0.00088 0.00002 -0.00286 -0.00285 2.15996 A44 2.18450 -0.00101 0.00001 -0.00407 -0.00407 2.18043 A45 1.88423 0.00483 0.00016 -0.00481 -0.00771 1.87652 A46 2.18542 -0.00372 -0.00011 0.00527 0.00210 2.18752 A47 2.21185 -0.00101 -0.00004 0.00740 0.00430 2.21615 A48 2.04741 -0.00161 -0.00018 0.02355 0.02337 2.07079 A49 1.95128 0.00002 0.00005 -0.00482 -0.00477 1.94651 A50 1.61190 -0.00011 0.00002 -0.00628 -0.00643 1.60547 A51 1.65324 0.00020 -0.00002 0.00572 0.00569 1.65894 A52 1.87686 -0.00035 0.00006 0.00537 0.00535 1.88221 A53 1.32953 0.00025 0.00005 0.00870 0.00885 1.33838 A54 1.88462 0.00032 -0.00001 0.00118 0.00114 1.88576 A55 1.90783 -0.00034 0.00002 -0.00529 -0.00527 1.90257 A56 1.83035 -0.00022 -0.00004 -0.00859 -0.00866 1.82170 A57 1.65079 0.00013 -0.00002 0.00387 0.00383 1.65462 A58 1.87766 -0.00042 0.00007 0.00507 0.00510 1.88276 A59 1.31985 0.00019 0.00002 0.00922 0.00933 1.32918 A60 1.98147 -0.00028 0.00003 -0.00723 -0.00733 1.97414 A61 1.98785 0.00011 0.00003 -0.00696 -0.00705 1.98079 A62 1.97311 -0.00012 0.00003 -0.00768 -0.00777 1.96533 A63 1.66980 -0.00005 0.00000 0.00198 0.00201 1.67181 A64 1.87688 -0.00005 0.00007 0.00605 0.00615 1.88303 A65 1.33200 -0.00001 0.00005 -0.00403 -0.00402 1.32798 A66 1.59890 0.00015 0.00001 0.00218 0.00213 1.60103 A67 1.65701 0.00008 -0.00003 0.00574 0.00574 1.66274 A68 1.87646 -0.00016 0.00008 0.00567 0.00575 1.88221 A69 1.32678 -0.00023 0.00002 -0.00334 -0.00335 1.32343 A70 1.93988 0.00013 0.00005 -0.00487 -0.00491 1.93497 A71 1.90661 -0.00020 0.00000 0.00106 0.00096 1.90757 A72 1.84422 -0.00047 0.00004 -0.01949 -0.01950 1.82472 A73 1.65186 -0.00019 -0.00001 0.00239 0.00238 1.65425 A74 1.87580 -0.00055 0.00008 0.00482 0.00491 1.88071 A75 1.34044 0.00016 0.00000 0.00378 0.00379 1.34423 A76 1.59754 0.00058 0.00005 -0.00459 -0.00464 1.59291 A77 1.89009 -0.00055 0.00005 -0.00975 -0.00968 1.88041 A78 1.90539 0.00052 0.00002 0.00247 0.00243 1.90782 A79 1.85258 -0.00007 -0.00001 -0.01013 -0.01017 1.84241 A80 1.66442 -0.00011 -0.00002 0.00423 0.00424 1.66866 A81 1.87274 -0.00033 0.00008 0.00361 0.00369 1.87643 A82 1.34502 0.00019 -0.00001 0.00593 0.00593 1.35095 D1 2.62858 0.00162 0.00040 0.05717 0.05774 2.68632 D2 -1.60887 0.00163 0.00035 0.06881 0.06892 -1.53995 D3 0.47495 0.00238 0.00036 0.07329 0.07372 0.54868 D4 -2.26682 0.00000 -0.00008 0.01511 0.01489 -2.25193 D5 2.03444 0.00027 -0.00004 0.02727 0.02709 2.06153 D6 2.37046 0.00005 0.00001 -0.01020 -0.01016 2.36030 D7 0.38854 0.00032 0.00005 0.00196 0.00204 0.39058 D8 -0.39984 -0.00020 -0.00006 -0.00142 -0.00152 -0.40136 D9 -2.38176 0.00006 -0.00002 0.01074 0.01068 -2.37108 D10 -2.22601 -0.00051 -0.00015 0.00536 0.00514 -2.22087 D11 2.02892 0.00011 -0.00023 0.03131 0.03103 2.05995 D12 -0.38762 -0.00045 -0.00005 -0.00363 -0.00367 -0.39129 D13 -2.41588 0.00017 -0.00013 0.02231 0.02222 -2.39365 D14 2.38398 -0.00053 0.00002 -0.01472 -0.01467 2.36931 D15 0.35573 0.00009 -0.00006 0.01122 0.01123 0.36695 D16 -1.92357 0.00006 0.00022 -0.03911 -0.03893 -1.96250 D17 2.34985 0.00017 0.00019 -0.02317 -0.02303 2.32682 D18 2.41213 0.00017 0.00008 -0.01045 -0.01030 2.40182 D19 0.40236 0.00028 0.00005 0.00549 0.00560 0.40796 D20 -0.34897 0.00008 0.00001 -0.00210 -0.00213 -0.35110 D21 -2.35873 0.00019 -0.00002 0.01384 0.01377 -2.34496 D22 -1.55940 -0.00014 0.00001 -0.00935 -0.00936 -1.56876 D23 -0.22677 0.00009 0.00002 0.00155 0.00166 -0.22511 D24 1.42956 -0.00013 0.00001 -0.01155 -0.01153 1.41803 D25 2.76219 0.00010 0.00002 -0.00065 -0.00051 2.76168 D26 0.34438 0.00033 -0.00004 0.01524 0.01517 0.35955 D27 2.63599 -0.00001 0.00006 -0.00975 -0.00964 2.62635 D28 -2.61476 0.00030 -0.00004 0.01830 0.01820 -2.59655 D29 -0.32314 -0.00003 0.00006 -0.00669 -0.00661 -0.32975 D30 -1.44935 0.00006 0.00001 0.00664 0.00665 -1.44270 D31 -2.81239 -0.00010 0.00003 -0.00095 -0.00096 -2.81336 D32 1.53965 0.00012 0.00001 0.00448 0.00451 1.54416 D33 0.17660 -0.00004 0.00002 -0.00310 -0.00310 0.17350 D34 1.53995 0.00008 0.00004 0.00496 0.00503 1.54498 D35 0.19643 -0.00024 -0.00001 -0.00596 -0.00610 0.19033 D36 -1.43391 0.00002 0.00001 0.00698 0.00699 -1.42692 D37 -2.77744 -0.00030 -0.00004 -0.00395 -0.00414 -2.78157 D38 -0.32696 -0.00023 0.00003 -0.01268 -0.01262 -0.33958 D39 -2.62581 -0.00001 -0.00007 0.01175 0.01162 -2.61419 D40 2.61115 -0.00017 0.00007 -0.01561 -0.01550 2.59565 D41 0.31230 0.00005 -0.00003 0.00881 0.00874 0.32104 D42 1.44843 0.00001 0.00000 -0.00871 -0.00872 1.43971 D43 2.79957 -0.00001 0.00006 -0.01215 -0.01214 2.78743 D44 -1.52450 -0.00007 -0.00003 -0.00668 -0.00674 -1.53123 D45 -0.17336 -0.00010 0.00003 -0.01012 -0.01015 -0.18351 D46 -2.63158 0.00029 -0.00008 0.01771 0.01758 -2.61400 D47 -0.33588 -0.00012 0.00002 -0.00694 -0.00689 -0.34278 D48 0.33306 0.00015 -0.00008 0.01112 0.01100 0.34406 D49 2.62876 -0.00027 0.00002 -0.01353 -0.01348 2.61528 D50 1.55567 -0.00005 0.00001 0.00516 0.00521 1.56089 D51 0.21390 0.00017 0.00000 0.00683 0.00687 0.22077 D52 -1.43742 0.00006 0.00001 0.01047 0.01051 -1.42690 D53 -2.77919 0.00028 0.00000 0.01214 0.01217 -2.76702 D54 -1.54882 -0.00020 0.00001 -0.00961 -0.00961 -1.55844 D55 -0.19430 -0.00010 0.00001 -0.00485 -0.00483 -0.19912 D56 1.44563 -0.00030 0.00001 -0.01449 -0.01447 1.43117 D57 2.80016 -0.00019 0.00001 -0.00973 -0.00968 2.79048 D58 -1.04606 -0.00059 0.00000 -0.02767 -0.02764 -1.07370 D59 1.66257 -0.00023 -0.00008 -0.00679 -0.00694 1.65563 D60 0.83547 -0.00017 0.00000 0.01099 0.01085 0.84632 D61 2.87950 0.00013 0.00004 0.00377 0.00380 2.88331 D62 -1.77372 -0.00043 0.00009 -0.01180 -0.01184 -1.78556 D63 0.27031 -0.00014 0.00014 -0.01901 -0.01889 0.25143 D64 -2.24990 0.00015 0.00000 -0.00237 -0.00237 -2.25227 D65 -0.39021 -0.00016 0.00009 0.00062 0.00073 -0.38948 D66 0.48038 0.00021 -0.00011 0.01285 0.01281 0.49319 D67 2.34008 -0.00010 -0.00002 0.01584 0.01591 2.35598 D68 -1.66420 0.00054 0.00005 0.01068 0.01070 -1.65350 D69 1.04376 0.00047 0.00000 0.02887 0.02872 1.07248 D70 2.24407 -0.00012 0.00002 0.00322 0.00334 2.24740 D71 0.37665 0.00034 -0.00006 -0.00112 -0.00109 0.37556 D72 -0.46043 0.00003 0.00009 -0.00652 -0.00651 -0.46693 D73 -2.32784 0.00049 0.00001 -0.01087 -0.01093 -2.33877 D74 -0.84932 -0.00051 0.00000 -0.02174 -0.02160 -0.87092 D75 -2.88309 -0.00008 -0.00006 -0.00616 -0.00613 -2.88923 D76 1.74770 -0.00041 -0.00006 -0.00107 -0.00107 1.74663 D77 -0.28608 0.00002 -0.00012 0.01450 0.01440 -0.27168 D78 1.66705 -0.00063 -0.00008 -0.01085 -0.01095 1.65609 D79 -1.06243 -0.00056 -0.00002 -0.02776 -0.02772 -1.09015 D80 -2.25182 0.00003 -0.00001 -0.00273 -0.00275 -2.25457 D81 -0.38573 -0.00038 0.00006 0.00158 0.00160 -0.38413 D82 0.47666 -0.00005 -0.00009 0.00958 0.00956 0.48623 D83 2.34276 -0.00046 -0.00002 0.01389 0.01391 2.35667 D84 0.86112 0.00050 0.00003 0.01524 0.01518 0.87630 D85 2.89410 0.00015 0.00003 0.00546 0.00542 2.89952 D86 -1.75833 0.00040 0.00012 -0.00632 -0.00622 -1.76455 D87 0.27465 0.00005 0.00012 -0.01610 -0.01598 0.25867 D88 1.75012 0.00013 -0.00014 0.00973 0.00969 1.75981 D89 -0.26681 0.00004 -0.00012 0.01524 0.01517 -0.25164 D90 -0.87201 0.00012 -0.00001 -0.00825 -0.00810 -0.88011 D91 -2.88894 0.00003 0.00001 -0.00274 -0.00263 -2.89157 D92 -0.48686 -0.00020 0.00010 -0.00943 -0.00940 -0.49625 D93 -2.34924 -0.00016 0.00003 -0.01509 -0.01516 -2.36440 D94 2.25156 -0.00001 -0.00001 0.00009 0.00012 2.25168 D95 0.38918 0.00002 -0.00008 -0.00557 -0.00564 0.38354 D96 1.05101 -0.00040 -0.00004 0.02185 0.02176 1.07277 D97 -1.67089 -0.00060 0.00007 0.00412 0.00426 -1.66664 D98 1.67012 0.00059 -0.00001 -0.00732 -0.00742 1.66270 D99 -1.00635 0.00056 0.00005 -0.02253 -0.02245 -1.02880 D100 -2.24944 0.00035 -0.00003 0.00295 0.00291 -2.24653 D101 -0.38467 0.00017 0.00006 0.00740 0.00743 -0.37724 D102 0.43369 0.00034 -0.00010 0.00847 0.00846 0.44215 D103 2.29845 0.00015 -0.00001 0.01292 0.01298 2.31143 D104 0.83032 -0.00005 -0.00001 0.01228 0.01209 0.84240 D105 2.89658 -0.00050 0.00004 -0.00056 -0.00056 2.89602 D106 -1.73374 0.00007 0.00007 -0.00166 -0.00170 -1.73544 D107 0.33253 -0.00038 0.00011 -0.01449 -0.01435 0.31818 D108 1.76690 0.00003 -0.00002 -0.00449 -0.00445 1.76245 D109 -0.32142 0.00025 -0.00010 0.01166 0.01158 -0.30984 D110 -0.83085 0.00005 0.00009 -0.02443 -0.02418 -0.85504 D111 -2.91917 0.00026 0.00001 -0.00829 -0.00816 -2.92733 D112 -0.45019 -0.00012 0.00007 -0.00362 -0.00368 -0.45387 D113 -2.31563 0.00041 -0.00001 -0.00809 -0.00826 -2.32389 D114 2.26359 -0.00040 -0.00002 0.00451 0.00458 2.26817 D115 0.39815 0.00013 -0.00010 0.00004 0.00000 0.39815 D116 1.03075 0.00043 -0.00001 0.02702 0.02682 1.05757 D117 -1.67387 0.00022 0.00009 0.00547 0.00558 -1.66829 D118 -0.07000 0.00091 -0.00001 0.03361 0.03358 -0.03642 D119 -1.65198 0.00053 0.00001 0.02604 0.02592 -1.62606 D120 0.08386 -0.00085 0.00000 -0.03174 -0.03171 0.05215 D121 1.65997 -0.00054 -0.00003 -0.02595 -0.02588 1.63408 D122 0.02595 0.00005 0.00011 -0.01097 -0.01086 0.01509 D123 1.61011 0.00002 0.00008 -0.00833 -0.00823 1.60188 D124 -0.01757 0.00000 -0.00013 0.01459 0.01446 -0.00311 D125 -1.61730 -0.00001 -0.00009 0.00906 0.00891 -1.60839 D126 0.03371 0.00019 -0.00001 0.00866 0.00864 0.04235 D127 1.63427 0.00014 0.00000 0.00813 0.00810 1.64236 D128 -0.05208 -0.00021 -0.00001 -0.00696 -0.00694 -0.05902 D129 -1.63736 -0.00026 0.00004 -0.01071 -0.01066 -1.64802 D130 -1.79147 0.00170 -0.00003 0.01601 0.01598 -1.77549 D131 1.35665 0.00161 -0.00010 0.01630 0.01620 1.37285 D132 2.74985 0.00167 -0.00064 0.19829 0.19765 2.94750 D133 -0.40107 0.00181 -0.00054 0.19785 0.19731 -0.20376 D134 -1.21846 0.00024 -0.00033 0.10811 0.10790 -1.11056 D135 1.86418 0.00203 -0.00018 0.24555 0.24525 2.10944 D136 1.93598 0.00003 -0.00047 0.10878 0.10842 2.04440 D137 -1.26456 0.00182 -0.00032 0.24621 0.24577 -1.01879 D138 -2.55170 -0.00091 0.00072 -0.28908 -0.28837 -2.84006 D139 0.58282 -0.00083 0.00078 -0.29396 -0.29317 0.28965 D140 3.09373 0.00020 -0.00001 0.00319 0.00318 3.09690 D141 -0.04069 0.00011 -0.00008 0.00813 0.00805 -0.03264 D142 3.06647 0.00130 -0.00009 0.10458 0.10449 -3.11222 D143 -0.01503 -0.00041 -0.00024 -0.03542 -0.03567 -0.05069 Item Value Threshold Converged? Maximum Force 0.009765 0.000450 NO RMS Force 0.001115 0.000300 NO Maximum Displacement 0.721033 0.001800 NO RMS Displacement 0.099025 0.001200 NO Predicted change in Energy=-2.895378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.422838 0.212273 2.680564 2 48 0 -1.896340 0.336523 -2.854584 3 48 0 2.404936 1.538844 -2.138291 4 48 0 1.231898 -2.813080 -1.944421 5 48 0 -3.894486 -1.182224 0.349029 6 48 0 -2.800168 2.935665 0.092118 7 48 0 0.908706 3.940164 0.750759 8 48 0 3.817586 0.976382 1.633314 9 48 0 2.839095 -2.778410 1.771563 10 48 0 -1.196726 -3.891731 1.097695 11 48 0 -0.795637 4.502682 -2.130305 12 48 0 -3.024909 -3.721782 -1.761116 13 48 0 5.061159 -1.433675 -0.373133 14 16 0 -1.089982 0.025025 5.540739 15 6 0 -2.927103 -0.580213 5.450719 16 6 0 -2.942386 0.701497 5.709074 17 6 0 -3.671351 1.961546 5.832676 18 6 0 -3.626594 -1.871130 5.209955 19 8 0 -3.327263 -2.269567 3.941118 20 8 0 -2.816161 3.037239 5.813807 21 1 0 -3.734960 -3.112373 3.595572 22 1 0 -3.307453 3.890634 5.856161 23 8 0 -4.406317 -2.419411 5.996976 24 8 0 -4.905214 2.037166 5.927984 25 34 0 -1.461194 5.245601 0.529087 26 34 0 1.861965 4.172149 -1.847938 27 34 0 1.576602 2.108528 2.596551 28 34 0 -2.865148 2.853477 -2.680054 29 34 0 0.709286 -0.383235 -3.025252 30 34 0 4.806817 1.182335 -0.957142 31 34 0 5.015238 -1.316355 2.430054 32 34 0 3.532006 -3.619884 -0.786764 33 34 0 0.357083 -2.475864 2.752455 34 34 0 -0.578436 -4.774574 -1.459556 35 34 0 -3.913312 -3.841122 0.967005 36 34 0 -2.966189 0.878376 1.796245 37 34 0 -4.006449 -1.316299 -2.423675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.729267 0.000000 3 Cd 5.742601 4.523232 0.000000 4 Cd 5.769003 4.531475 4.511413 0.000000 5 Cd 4.408290 4.069682 7.298883 5.848027 0.000000 6 Cd 4.446191 4.031811 5.832576 7.311164 4.268553 7 Cd 4.403899 5.818334 4.043717 7.278375 7.033555 8 Cd 4.434161 7.293805 4.066565 5.817731 8.110797 9 Cd 4.517817 7.316310 5.840731 4.048805 7.064880 10 Cd 4.466231 5.829931 7.275625 4.039328 3.896132 11 Cd 6.456860 4.369555 4.362118 7.593802 6.933117 12 Cd 6.478895 4.351916 7.569654 4.356575 3.414416 13 Cd 6.489101 7.595919 4.359722 4.362905 8.988233 14 S 2.942915 8.439709 8.571675 8.335082 6.023002 15 C 3.817478 8.419081 9.513891 8.773316 5.227379 16 C 3.969803 8.635025 9.532898 9.399622 5.760641 17 C 4.852690 9.014424 10.031762 10.359640 6.324829 18 C 4.582842 8.538401 10.099703 8.699271 4.916804 19 O 4.022961 7.417602 9.182665 7.464646 3.795677 20 O 4.850324 9.125839 9.630208 10.526306 6.987879 21 H 4.781282 7.541877 9.602569 7.446528 3.780339 22 H 5.651174 9.513150 10.103147 11.242534 7.510459 23 O 5.813128 9.604440 11.324466 9.747320 5.804474 24 O 5.828179 9.438168 10.897313 11.097919 6.520030 25 Se 5.571483 5.978095 5.983469 8.849481 6.875337 26 Se 6.434927 5.463536 2.704333 7.014251 8.162886 27 Se 2.756919 6.701954 4.840393 6.705331 6.768545 28 Se 6.455778 2.702611 5.458531 7.031132 5.149928 29 Se 5.847450 2.708591 2.712253 2.710252 5.763582 30 Se 6.443850 7.017691 2.700230 5.451431 9.110976 31 Se 5.654390 8.856033 5.986286 5.974101 9.150511 32 Se 6.507579 7.028227 5.450632 2.698444 7.898418 33 Se 2.799915 6.665307 6.650638 4.789537 5.052307 34 Se 6.483320 5.459513 7.015728 2.712907 5.212691 35 Se 5.616912 6.010444 8.860427 6.000539 2.729833 36 Se 2.773869 4.802956 6.690724 6.726319 2.683699 37 Se 6.421219 2.714786 7.024183 5.469032 2.778201 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.898534 0.000000 8 Cd 7.071686 4.245525 0.000000 9 Cd 8.201980 7.064536 3.882656 0.000000 10 Cd 7.084882 8.117375 7.009189 4.240452 0.000000 11 Cd 3.378291 3.394369 6.919642 9.024974 9.002612 12 Cd 6.914231 8.971525 8.967421 6.910594 3.397637 13 Cd 9.006001 6.883614 3.373527 3.368323 6.882332 14 S 6.409682 6.501306 6.344862 6.124017 5.923935 15 C 6.410313 7.565505 7.904833 7.184518 5.736651 16 C 6.046646 7.064330 7.898392 7.812763 6.738686 17 C 5.887433 7.121638 8.642300 9.019186 7.924939 18 C 7.069690 8.615365 8.735931 7.379081 5.186306 19 O 6.495158 8.165941 8.179915 6.556666 3.905849 20 O 5.722612 6.350147 8.107419 9.063301 8.536680 21 H 7.051722 8.910380 8.809615 6.830573 3.645465 22 H 5.864596 6.621449 8.780175 9.946866 9.362872 23 O 8.131661 9.808999 9.909870 8.395177 6.039218 24 O 6.268641 8.014159 9.780424 10.021972 8.499200 25 Se 2.705475 2.714725 6.878303 9.188088 9.158825 26 Se 5.198865 2.777723 5.114342 7.897205 9.113644 27 Se 5.110034 2.684758 2.689161 5.114357 6.777980 28 Se 2.774152 5.214724 8.172366 9.169157 7.909036 29 Se 5.748858 5.743675 5.763014 5.769089 5.739436 30 Se 7.876632 5.071273 2.780550 5.196658 8.124716 31 Se 9.199250 6.878563 2.706624 2.703112 6.855380 32 Se 9.156642 8.148620 5.202308 2.780871 5.097646 33 Se 6.806634 6.743625 5.014535 2.685901 2.675300 34 Se 8.172611 9.112833 7.871744 5.109239 2.775108 35 Se 6.923103 9.156802 9.133406 6.882709 2.720199 36 Se 2.676575 5.048010 6.786439 6.861051 5.135454 37 Se 5.085620 7.865506 9.106650 8.160837 5.189166 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.529230 0.000000 13 Cd 8.522327 8.517419 0.000000 14 S 8.887124 8.432058 8.656687 0.000000 15 C 9.372880 7.866993 9.922599 1.936344 0.000000 16 C 8.972926 8.681933 10.276621 1.979230 1.307579 17 C 8.839466 9.507039 11.238163 3.240186 2.675880 18 C 10.125177 7.237595 10.336310 3.184214 1.487858 19 O 9.441116 5.892014 9.469800 3.581811 2.300639 20 O 8.327001 10.154181 10.969023 3.482483 3.637321 21 H 9.970674 5.437799 9.794914 4.541239 3.241302 22 H 8.394489 10.772726 11.712644 4.467617 4.505277 23 O 11.269653 7.987018 11.453518 4.145057 2.422627 24 O 9.375682 9.788937 12.291437 4.330665 3.315325 25 Se 2.840292 9.386383 9.379115 7.246300 7.766045 26 Se 2.692923 9.284569 6.620812 8.972468 9.939342 27 Se 5.805399 8.611369 5.788641 4.485521 5.971512 28 Se 2.702772 6.641084 9.302037 8.873150 8.826298 29 Se 5.190175 5.166057 5.203456 8.762434 9.225194 30 Se 6.617289 9.275379 2.692446 8.850653 10.197095 31 Se 9.403422 9.380616 2.806018 6.982075 8.529191 32 Se 9.301059 6.629697 2.699798 8.642074 9.479762 33 Se 8.594778 5.776028 5.743151 4.015342 4.654030 34 Se 9.304008 2.680398 6.644317 8.503056 8.417885 35 Se 9.430392 2.871611 9.387913 6.620977 5.631148 36 Se 5.767555 5.815472 8.630765 4.274295 3.934995 37 Se 6.652513 2.681185 9.297312 8.587015 7.982035 16 17 18 19 20 16 C 0.000000 17 C 1.460955 0.000000 18 C 2.708444 3.883193 0.000000 19 O 3.478653 4.647441 1.363194 0.000000 20 O 2.341493 1.374344 5.011340 5.650698 0.000000 21 H 4.431780 5.545569 2.039280 0.997968 6.601704 22 H 3.213332 1.963251 5.806665 6.451036 0.985619 23 O 3.459198 4.445217 1.236116 2.326663 5.686579 24 O 2.384245 1.239847 4.174351 4.998551 2.318907 25 Se 7.048054 6.617995 8.789046 8.461792 5.885665 26 Se 9.603940 9.720915 10.791634 10.096385 9.048493 27 Se 5.664697 6.167261 7.052716 6.709953 5.523550 28 Se 8.661089 8.597213 9.227890 8.384454 8.495990 29 Se 9.528893 10.156321 9.425090 8.269359 10.112239 30 Se 10.233268 10.889817 10.884812 10.103061 10.363213 31 Se 8.840106 9.888341 9.094882 8.531662 9.577806 32 Se 10.138442 11.263113 9.500755 8.439539 11.321840 33 Se 5.451946 6.738445 4.719607 3.876840 7.059437 34 Se 9.325495 10.397984 7.886927 6.557315 10.905670 35 Se 6.638170 7.576559 4.686758 3.414467 8.485698 36 Se 3.916897 4.238311 4.432757 3.826278 4.563332 37 Se 8.446617 8.889538 7.663187 6.471523 9.392880 21 22 23 24 25 21 H 0.000000 22 H 7.371237 0.000000 23 O 2.587984 6.406559 0.000000 24 O 5.772988 2.448131 4.484945 0.000000 25 Se 9.188529 5.798476 9.865291 7.162641 0.000000 26 Se 10.678092 9.281987 12.011774 10.527006 4.224445 27 Se 7.514555 6.136363 8.237745 7.288174 4.831546 28 Se 8.702380 8.610360 10.269830 8.884062 4.241690 29 Se 8.428216 10.643291 10.569580 10.841651 7.002007 30 Se 10.589318 10.936057 12.091905 11.935629 7.616230 31 Se 9.008333 10.397987 10.134365 11.040697 9.413666 32 Se 8.501249 12.137321 10.510816 12.176894 10.259646 33 Se 4.226204 7.974592 5.763687 7.625169 8.238356 34 Se 6.187153 11.664179 8.706281 10.940592 10.253675 35 Se 2.733541 9.167931 5.250231 7.755608 9.421952 36 Se 4.444621 5.066861 5.531321 4.708915 4.789922 37 Se 6.287362 9.805939 8.502007 9.044541 7.632539 26 27 28 29 30 26 Se 0.000000 27 Se 4.908508 0.000000 28 Se 4.977642 6.937338 0.000000 29 Se 4.844199 6.210136 4.834465 0.000000 30 Se 4.290065 4.890894 8.038668 4.849520 0.000000 31 Se 7.639897 4.856106 10.276244 7.012297 4.214260 32 Se 8.039335 6.934344 9.295835 4.842982 4.971466 33 Se 8.223404 4.746386 8.264188 6.155083 6.851544 34 Se 9.281716 8.274858 8.056415 4.836682 8.046001 35 Se 10.270845 8.257900 7.695280 7.018797 10.245882 36 Se 6.887677 4.773962 4.893719 6.192545 8.251857 37 Se 8.055609 8.252428 4.330743 4.844653 9.277259 31 32 33 34 35 31 Se 0.000000 32 Se 4.225417 0.000000 33 Se 4.811113 4.890296 0.000000 34 Se 7.640519 4.322233 4.888793 0.000000 35 Se 9.393294 7.652282 4.825768 4.228584 0.000000 36 Se 8.301912 8.314615 4.817613 6.946757 4.884500 37 Se 10.244488 8.050732 6.868575 4.963916 4.228488 36 37 36 Se 0.000000 37 Se 4.868928 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.571071 0.099753 2.487436 2 48 0 -1.450562 1.055778 -3.092620 3 48 0 2.896459 1.418225 -1.896094 4 48 0 1.021068 -2.662930 -2.320274 5 48 0 -3.974966 -0.424178 -0.264293 6 48 0 -2.208519 3.447903 0.063127 7 48 0 1.530528 3.724559 1.131562 8 48 0 3.819591 0.228498 1.881382 9 48 0 2.237377 -3.295413 1.489370 10 48 0 -1.838793 -3.620809 0.366702 11 48 0 0.232976 4.871084 -1.787954 12 48 0 -3.323685 -2.839828 -2.587804 13 48 0 4.848791 -2.135536 -0.294112 14 16 0 -1.539144 -0.268987 5.241997 15 6 0 -3.431992 -0.536280 4.933600 16 6 0 -3.265055 0.694654 5.341884 17 6 0 -3.789031 2.041301 5.557244 18 6 0 -4.303958 -1.655099 4.484555 19 8 0 -3.949135 -1.963724 3.205043 20 8 0 -2.773368 2.949767 5.735966 21 1 0 -4.451705 -2.682834 2.729393 22 1 0 -3.121783 3.865737 5.841090 23 8 0 -5.236079 -2.140560 5.135293 24 8 0 -4.997677 2.317658 5.562128 25 34 0 -0.563117 5.434220 0.879698 26 34 0 2.760918 4.060456 -1.336040 27 34 0 1.707341 1.621910 2.791540 28 34 0 -2.011596 3.669465 -2.695142 29 34 0 1.008123 -0.079609 -3.139877 30 34 0 5.080271 0.531842 -0.578318 31 34 0 4.545601 -2.306862 2.490212 32 34 0 3.034385 -3.970395 -1.087920 33 34 0 -0.247565 -2.674962 2.298177 34 34 0 -1.121856 -4.323585 -2.220446 35 34 0 -4.484955 -3.090129 0.026570 36 34 0 -2.873011 1.282572 1.489257 37 34 0 -3.832518 -0.245299 -3.033067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0147908 0.0144961 0.0117759 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4075.3979101432 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14610 LenP2D= 38441. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39434903 A.U. after 13 cycles Convg = 0.7764D-08 -V/T = 2.1787 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14610 LenP2D= 38441. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000058534 -0.001868136 -0.000582825 2 48 0.000212315 0.000021460 0.000182584 3 48 -0.000203965 -0.000060842 0.000224246 4 48 0.000078509 0.000378588 0.000017352 5 48 0.000214023 -0.000494043 0.000278840 6 48 0.000066625 0.000565907 -0.000236788 7 48 -0.000536854 0.000512958 -0.000024179 8 48 -0.000348458 0.000502338 0.000078785 9 48 -0.001074107 -0.000022631 0.000024617 10 48 0.000724455 0.000217508 -0.000497646 11 48 -0.000339741 -0.000440786 0.001794504 12 48 0.000301528 0.000543069 0.000978591 13 48 -0.000214024 -0.000188065 -0.000464365 14 16 -0.001298681 0.002072544 -0.001025033 15 6 -0.001804014 0.005613606 0.009569695 16 6 0.003806799 -0.012470519 -0.004477789 17 6 -0.001514045 0.000596649 0.000087439 18 6 -0.009946012 0.006058992 -0.003732105 19 8 0.003714681 -0.007217570 -0.004520212 20 8 -0.000671917 0.000056418 0.000244168 21 1 -0.000539922 0.005100358 0.003330157 22 1 0.000603283 -0.000260273 0.000201514 23 8 0.006109470 0.001254548 -0.000431586 24 8 0.000563663 -0.000274976 0.000045978 25 34 0.000740817 -0.000674920 -0.002566214 26 34 -0.000285007 0.000028615 0.000309095 27 34 0.000364803 0.000075191 0.000466371 28 34 0.000120808 0.000162461 0.000494580 29 34 -0.000010653 -0.000214243 -0.000518128 30 34 -0.000034780 0.000082049 0.000274438 31 34 0.000603030 -0.000050176 -0.000470220 32 34 -0.000115096 -0.000062911 0.000515687 33 34 0.000441915 0.000099604 -0.000290747 34 34 -0.000169896 -0.000235836 0.000513004 35 34 0.000775765 0.001255857 -0.000604149 36 34 -0.000251190 -0.000770795 0.000225718 37 34 -0.000142660 0.000108000 0.000584620 ------------------------------------------------------------------- Cartesian Forces: Max 0.012470519 RMS 0.002450895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012899995 RMS 0.001323399 Search for a local minimum. Step number 21 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 DE= -1.24D-03 DEPred=-2.90D-03 R= 4.30D-01 Trust test= 4.30D-01 RLast= 6.76D-01 DXMaxT set to 3.42D-01 ITU= 0 0 -1 0 -1 0 -1 1 1 1 1 0 1 1 1 1 1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.00236 0.00353 0.00495 0.00922 Eigenvalues --- 0.00974 0.00988 0.01072 0.01254 0.01335 Eigenvalues --- 0.01384 0.01447 0.01770 0.01789 0.01811 Eigenvalues --- 0.01988 0.02031 0.02581 0.02682 0.02730 Eigenvalues --- 0.02993 0.03672 0.03845 0.03985 0.04116 Eigenvalues --- 0.04694 0.04899 0.05076 0.06262 0.06718 Eigenvalues --- 0.06905 0.07013 0.07146 0.07371 0.07465 Eigenvalues --- 0.07591 0.07652 0.07729 0.07914 0.08031 Eigenvalues --- 0.08168 0.08639 0.08819 0.08913 0.09003 Eigenvalues --- 0.09027 0.09068 0.09139 0.09143 0.09192 Eigenvalues --- 0.09324 0.09481 0.09554 0.09610 0.09690 Eigenvalues --- 0.09827 0.10026 0.10096 0.10325 0.10442 Eigenvalues --- 0.10594 0.10632 0.10974 0.11052 0.11065 Eigenvalues --- 0.11133 0.11455 0.11609 0.11784 0.11978 Eigenvalues --- 0.12557 0.12902 0.13055 0.13573 0.13947 Eigenvalues --- 0.14632 0.15238 0.15671 0.15788 0.15811 Eigenvalues --- 0.16922 0.17276 0.17922 0.18124 0.18308 Eigenvalues --- 0.19447 0.19588 0.19773 0.20780 0.22824 Eigenvalues --- 0.24788 0.24978 0.25121 0.26958 0.28909 Eigenvalues --- 0.30840 0.32032 0.39310 0.40644 0.53919 Eigenvalues --- 0.55509 0.64905 0.65448 0.78869 0.81521 RFO step: Lambda=-3.27300604D-03 EMin= 1.94281620D-03 Quartic linear search produced a step of -0.27089. Iteration 1 RMS(Cart)= 0.06828144 RMS(Int)= 0.00389268 Iteration 2 RMS(Cart)= 0.00588675 RMS(Int)= 0.00048670 Iteration 3 RMS(Cart)= 0.00008812 RMS(Int)= 0.00048601 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.56130 -0.00050 -0.00119 -0.03075 -0.03193 5.52937 R2 5.20982 0.00038 -0.00122 -0.00075 -0.00184 5.20799 R3 5.29107 -0.00057 0.00105 -0.01723 -0.01601 5.27507 R4 5.24185 -0.00065 -0.00311 -0.01082 -0.01377 5.22808 R5 5.10720 -0.00023 0.00185 -0.01562 -0.01378 5.09342 R6 5.11850 -0.00015 0.00030 -0.01089 -0.01078 5.10772 R7 5.13020 -0.00023 -0.00154 -0.01276 -0.01433 5.11587 R8 5.11045 -0.00026 0.00131 -0.01685 -0.01558 5.09487 R9 5.12542 -0.00016 -0.00027 -0.00899 -0.00946 5.11596 R10 5.10270 -0.00011 0.00000 -0.01707 -0.01711 5.08558 R11 5.12163 -0.00021 0.00091 -0.01306 -0.01234 5.10930 R12 5.09932 -0.00021 0.00137 -0.01183 -0.01047 5.08885 R13 5.12665 -0.00015 -0.00084 -0.00818 -0.00903 5.11762 R14 5.15864 -0.00106 -0.00188 -0.00031 -0.00235 5.15628 R15 5.07146 -0.00091 0.00097 -0.02895 -0.02800 5.04346 R16 5.25004 -0.00092 0.00308 -0.03935 -0.03629 5.21375 R17 5.11261 -0.00055 0.00075 0.01159 0.01225 5.12485 R18 5.24239 -0.00142 -0.00060 -0.02653 -0.02714 5.21525 R19 5.05799 0.00021 0.00147 0.00086 0.00233 5.06032 R20 5.13009 -0.00046 0.00082 0.01046 0.01124 5.14132 R21 5.24914 -0.00126 -0.00125 -0.02299 -0.02425 5.22489 R22 5.07346 0.00046 0.00173 0.01464 0.01639 5.08985 R23 5.08178 -0.00011 0.00142 0.00191 0.00337 5.08515 R24 5.25448 -0.00004 0.00365 -0.03270 -0.02902 5.22545 R25 5.11478 0.00019 0.00269 0.00700 0.00964 5.12442 R26 5.10814 0.00036 0.00323 0.00931 0.01240 5.12054 R27 5.25509 -0.00002 0.00360 -0.03613 -0.03256 5.22253 R28 5.07562 -0.00052 -0.00059 -0.02098 -0.02159 5.05403 R29 5.05558 -0.00123 0.00123 -0.02780 -0.02659 5.02899 R30 5.24419 -0.00124 0.00399 -0.03676 -0.03280 5.21139 R31 5.14043 -0.00035 0.00084 0.01097 0.01166 5.15209 R32 5.08889 -0.00015 0.00064 0.00466 0.00543 5.09432 R33 5.10750 -0.00031 -0.00065 0.00246 0.00195 5.10945 R34 5.06522 -0.00007 0.00305 0.00244 0.00568 5.07090 R35 5.06670 -0.00004 0.00416 0.00205 0.00639 5.07310 R36 5.08798 0.00003 0.00103 0.00952 0.01068 5.09867 R37 5.10188 -0.00020 -0.00064 0.00679 0.00633 5.10821 R38 3.65916 0.00016 -0.01342 0.00895 -0.00447 3.65469 R39 2.47097 -0.01290 -0.00365 -0.03659 -0.04025 2.43072 R40 2.81164 -0.00334 -0.00207 -0.01127 -0.01335 2.79830 R41 2.76081 0.00067 -0.00168 0.01130 0.00962 2.77042 R42 2.59713 -0.00021 -0.00071 0.00376 0.00304 2.60018 R43 2.34297 -0.00057 -0.00054 0.00126 0.00072 2.34369 R44 2.57606 0.00242 0.00144 0.00844 0.00988 2.58594 R45 2.33592 -0.00469 -0.00049 -0.01035 -0.01084 2.32508 R46 1.88589 -0.00524 -0.00220 -0.00750 -0.00969 1.87619 R47 1.86255 -0.00051 0.00020 -0.00316 -0.00296 1.85959 A1 1.81089 0.00109 0.00606 0.01471 0.02077 1.83166 A2 1.54790 -0.00007 -0.00830 -0.00611 -0.01424 1.53366 A3 1.68833 -0.00136 -0.00057 -0.02307 -0.02340 1.66493 A4 2.04780 -0.00020 -0.00129 -0.00165 -0.00302 2.04479 A5 2.08299 -0.00022 0.00250 -0.00464 -0.00220 2.08079 A6 2.08764 0.00058 -0.00035 0.01244 0.01202 2.09966 A7 2.20979 0.00021 -0.00050 -0.00272 -0.00327 2.20652 A8 1.85263 -0.00027 0.00103 0.00362 0.00478 1.85742 A9 2.20923 0.00003 -0.00043 -0.00122 -0.00176 2.20747 A10 2.21385 0.00010 -0.00045 -0.00026 -0.00076 2.21309 A11 1.83402 -0.00025 0.00102 0.00066 0.00175 1.83577 A12 2.22130 0.00015 -0.00048 0.00052 -0.00001 2.22129 A13 2.21868 0.00022 -0.00096 -0.00194 -0.00299 2.21570 A14 2.20287 0.00002 -0.00003 -0.00232 -0.00245 2.20042 A15 1.85037 -0.00025 0.00118 0.00285 0.00419 1.85456 A16 2.25000 0.00010 0.00119 -0.01068 -0.00937 2.24063 A17 1.75041 -0.00039 -0.00065 -0.00440 -0.00520 1.74520 A18 2.20085 0.00027 -0.00260 0.01322 0.01067 2.21153 A19 1.77040 -0.00108 -0.00319 -0.00213 -0.00540 1.76501 A20 2.19459 0.00111 0.00409 -0.01044 -0.00628 2.18831 A21 2.22939 -0.00010 -0.00264 0.00971 0.00706 2.23645 A22 1.75487 -0.00133 -0.00321 -0.00861 -0.01191 1.74296 A23 2.21602 0.00133 0.00265 -0.00564 -0.00291 2.21311 A24 2.23293 0.00002 -0.00113 0.01041 0.00927 2.24220 A25 2.21304 0.00007 -0.00334 0.01418 0.01081 2.22386 A26 2.23945 0.00023 0.00287 -0.00123 0.00166 2.24111 A27 1.75134 -0.00034 -0.00106 -0.01828 -0.01941 1.73193 A28 1.75909 -0.00027 -0.00114 -0.01080 -0.01198 1.74710 A29 2.20688 0.00030 0.00339 -0.00411 -0.00073 2.20615 A30 2.21469 -0.00001 -0.00360 0.01335 0.00981 2.22450 A31 2.22552 0.00063 -0.00520 0.01613 0.01092 2.23644 A32 2.21417 -0.00054 0.00497 -0.01422 -0.00913 2.20504 A33 1.75600 -0.00007 -0.00154 -0.00469 -0.00636 1.74964 A34 2.34912 -0.00009 0.00260 -0.02603 -0.02335 2.32577 A35 2.36645 0.00054 0.00160 -0.02686 -0.02546 2.34099 A36 2.34625 0.00027 0.00327 -0.03051 -0.02719 2.31906 A37 1.76174 -0.00172 0.00495 -0.01036 -0.00541 1.75632 A38 1.26140 -0.00544 0.00392 0.01972 0.02340 1.28480 A39 2.38148 0.00615 -0.00223 -0.00376 -0.00624 2.37525 A40 2.64027 -0.00071 -0.00169 -0.01566 -0.01758 2.62268 A41 2.62189 -0.00133 0.01957 -0.07728 -0.05771 2.56418 A42 1.94273 -0.00033 -0.00186 -0.00209 -0.00395 1.93878 A43 2.15996 -0.00010 0.00077 0.00427 0.00504 2.16500 A44 2.18043 0.00045 0.00110 -0.00218 -0.00108 2.17935 A45 1.87652 0.00398 0.00209 0.04723 0.04502 1.92154 A46 2.18752 -0.00374 -0.00057 -0.03258 -0.03738 2.15014 A47 2.21615 0.00004 -0.00116 -0.00386 -0.00942 2.20673 A48 2.07079 -0.00472 -0.00633 -0.03741 -0.04374 2.02704 A49 1.94651 0.00072 0.00129 0.00078 0.00207 1.94858 A50 1.60547 -0.00021 0.00174 0.00387 0.00561 1.61109 A51 1.65894 0.00025 -0.00154 0.00223 0.00062 1.65956 A52 1.88221 0.00005 -0.00145 0.01351 0.01204 1.89425 A53 1.33838 -0.00040 -0.00240 0.00522 0.00274 1.34112 A54 1.88576 -0.00027 -0.00031 -0.00159 -0.00205 1.88371 A55 1.90257 0.00000 0.00143 -0.00312 -0.00185 1.90071 A56 1.82170 -0.00020 0.00234 -0.02157 -0.01917 1.80252 A57 1.65462 0.00031 -0.00104 -0.00034 -0.00145 1.65317 A58 1.88276 -0.00006 -0.00138 0.01536 0.01394 1.89670 A59 1.32918 -0.00055 -0.00253 -0.00112 -0.00374 1.32545 A60 1.97414 -0.00026 0.00198 -0.00331 -0.00126 1.97288 A61 1.98079 0.00011 0.00191 0.00017 0.00214 1.98294 A62 1.96533 -0.00016 0.00211 -0.00269 -0.00052 1.96481 A63 1.67181 0.00006 -0.00054 0.00256 0.00198 1.67378 A64 1.88303 -0.00024 -0.00167 0.01562 0.01389 1.89693 A65 1.32798 0.00008 0.00109 0.00094 0.00192 1.32990 A66 1.60103 -0.00014 -0.00058 0.00597 0.00531 1.60634 A67 1.66274 0.00002 -0.00155 0.00055 -0.00109 1.66165 A68 1.88221 -0.00025 -0.00156 0.01737 0.01578 1.89799 A69 1.32343 -0.00003 0.00091 -0.00709 -0.00625 1.31718 A70 1.93497 0.00018 0.00133 0.00550 0.00674 1.94171 A71 1.90757 -0.00010 -0.00026 -0.00314 -0.00336 1.90421 A72 1.82472 -0.00031 0.00528 -0.01535 -0.01002 1.81470 A73 1.65425 -0.00022 -0.00065 -0.00044 -0.00110 1.65315 A74 1.88071 -0.00038 -0.00133 0.01588 0.01439 1.89509 A75 1.34423 -0.00029 -0.00103 -0.00754 -0.00884 1.33539 A76 1.59291 0.00059 0.00126 0.01091 0.01209 1.60500 A77 1.88041 -0.00050 0.00262 -0.00534 -0.00272 1.87769 A78 1.90782 0.00011 -0.00066 0.00701 0.00625 1.91407 A79 1.84241 -0.00012 0.00275 -0.01414 -0.01136 1.83105 A80 1.66866 0.00001 -0.00115 0.00120 0.00002 1.66868 A81 1.87643 -0.00036 -0.00100 0.01580 0.01465 1.89108 A82 1.35095 0.00002 -0.00161 -0.00700 -0.00889 1.34206 D1 2.68632 -0.00267 -0.01564 -0.04534 -0.06106 2.62526 D2 -1.53995 -0.00278 -0.01867 -0.04715 -0.06599 -1.60594 D3 0.54868 -0.00226 -0.01997 -0.03630 -0.05602 0.49266 D4 -2.25193 0.00044 -0.00403 -0.00429 -0.00829 -2.26023 D5 2.06153 0.00081 -0.00734 0.02330 0.01600 2.07753 D6 2.36030 -0.00001 0.00275 -0.00469 -0.00203 2.35827 D7 0.39058 0.00036 -0.00055 0.02290 0.02226 0.41284 D8 -0.40136 -0.00060 0.00041 -0.02474 -0.02423 -0.42559 D9 -2.37108 -0.00023 -0.00289 0.00285 0.00006 -2.37102 D10 -2.22087 -0.00148 -0.00139 -0.03921 -0.04066 -2.26154 D11 2.05995 -0.00115 -0.00841 -0.02194 -0.03036 2.02959 D12 -0.39129 -0.00031 0.00099 -0.02599 -0.02500 -0.41630 D13 -2.39365 0.00003 -0.00602 -0.00871 -0.01470 -2.40835 D14 2.36931 0.00010 0.00397 -0.00975 -0.00580 2.36351 D15 0.36695 0.00043 -0.00304 0.00752 0.00450 0.37145 D16 -1.96250 0.00070 0.01054 0.01248 0.02309 -1.93941 D17 2.32682 0.00104 0.00624 0.02836 0.03471 2.36153 D18 2.40182 0.00034 0.00279 0.01124 0.01397 2.41579 D19 0.40796 0.00068 -0.00152 0.02712 0.02559 0.43354 D20 -0.35110 -0.00009 0.00058 -0.00607 -0.00553 -0.35663 D21 -2.34496 0.00026 -0.00373 0.00980 0.00609 -2.33888 D22 -1.56876 0.00010 0.00254 -0.01027 -0.00774 -1.57650 D23 -0.22511 -0.00038 -0.00045 -0.01137 -0.01202 -0.23712 D24 1.41803 -0.00006 0.00312 -0.01246 -0.00940 1.40863 D25 2.76168 -0.00055 0.00014 -0.01356 -0.01368 2.74800 D26 0.35955 0.00013 -0.00411 0.01062 0.00648 0.36603 D27 2.62635 -0.00024 0.00261 0.00388 0.00655 2.63290 D28 -2.59655 0.00034 -0.00493 0.01289 0.00797 -2.58858 D29 -0.32975 -0.00002 0.00179 0.00615 0.00804 -0.32172 D30 -1.44270 0.00021 -0.00180 0.00735 0.00563 -1.43707 D31 -2.81336 0.00021 0.00026 0.01377 0.01448 -2.79888 D32 1.54416 0.00007 -0.00122 0.00499 0.00379 1.54795 D33 0.17350 0.00006 0.00084 0.01140 0.01264 0.18614 D34 1.54498 -0.00007 -0.00136 0.01370 0.01235 1.55734 D35 0.19033 0.00026 0.00165 0.00725 0.00904 0.19938 D36 -1.42692 -0.00005 -0.00189 0.00816 0.00631 -1.42061 D37 -2.78157 0.00029 0.00112 0.00172 0.00300 -2.77857 D38 -0.33958 -0.00004 0.00342 -0.00877 -0.00530 -0.34488 D39 -2.61419 0.00019 -0.00315 -0.00353 -0.00672 -2.62091 D40 2.59565 -0.00010 0.00420 -0.00205 0.00217 2.59782 D41 0.32104 0.00012 -0.00237 0.00318 0.00075 0.32179 D42 1.43971 -0.00016 0.00236 -0.00778 -0.00544 1.43427 D43 2.78743 -0.00007 0.00329 -0.00552 -0.00237 2.78506 D44 -1.53123 -0.00013 0.00183 -0.01324 -0.01142 -1.54265 D45 -0.18351 -0.00004 0.00275 -0.01098 -0.00835 -0.19186 D46 -2.61400 0.00035 -0.00476 0.00518 0.00036 -2.61364 D47 -0.34278 -0.00006 0.00187 -0.00185 0.00005 -0.34273 D48 0.34406 0.00019 -0.00298 -0.00595 -0.00901 0.33505 D49 2.61528 -0.00023 0.00365 -0.01298 -0.00932 2.60596 D50 1.56089 -0.00012 -0.00141 0.00286 0.00146 1.56235 D51 0.22077 -0.00009 -0.00186 0.00982 0.00815 0.22892 D52 -1.42690 0.00001 -0.00285 0.01255 0.00978 -1.41712 D53 -2.76702 0.00004 -0.00330 0.01950 0.01646 -2.75056 D54 -1.55844 0.00004 0.00260 -0.00455 -0.00196 -1.56040 D55 -0.19912 -0.00034 0.00131 -0.01234 -0.01143 -0.21055 D56 1.43117 -0.00006 0.00392 -0.01408 -0.01025 1.42092 D57 2.79048 -0.00044 0.00262 -0.02187 -0.01972 2.77077 D58 -1.07370 0.00005 0.00749 -0.00710 0.00030 -1.07340 D59 1.65563 0.00002 0.00188 -0.00752 -0.00559 1.65004 D60 0.84632 -0.00039 -0.00294 -0.00050 -0.00332 0.84300 D61 2.88331 -0.00055 -0.00103 -0.00200 -0.00301 2.88030 D62 -1.78556 -0.00020 0.00321 0.00587 0.00925 -1.77631 D63 0.25143 -0.00037 0.00512 0.00438 0.00956 0.26099 D64 -2.25227 0.00041 0.00064 0.00301 0.00351 -2.24876 D65 -0.38948 0.00004 -0.00020 0.01872 0.01825 -0.37123 D66 0.49319 0.00034 -0.00347 -0.00503 -0.00871 0.48448 D67 2.35598 -0.00003 -0.00431 0.01068 0.00603 2.36202 D68 -1.65350 -0.00144 -0.00290 0.00006 -0.00284 -1.65634 D69 1.07248 -0.00176 -0.00778 -0.00306 -0.01073 1.06175 D70 2.24740 -0.00025 -0.00090 0.00088 0.00000 2.24740 D71 0.37556 -0.00011 0.00029 -0.01500 -0.01467 0.36089 D72 -0.46693 -0.00032 0.00176 0.01094 0.01282 -0.45412 D73 -2.33877 -0.00018 0.00296 -0.00494 -0.00185 -2.34062 D74 -0.87092 0.00029 0.00585 -0.00986 -0.00409 -0.87501 D75 -2.88923 0.00088 0.00166 0.00039 0.00205 -2.88718 D76 1.74663 -0.00021 0.00029 -0.01854 -0.01835 1.72828 D77 -0.27168 0.00038 -0.00390 -0.00829 -0.01221 -0.28389 D78 1.65609 0.00144 0.00297 -0.00748 -0.00443 1.65166 D79 -1.09015 0.00155 0.00751 -0.00108 0.00634 -1.08381 D80 -2.25457 -0.00005 0.00075 0.00251 0.00313 -2.25144 D81 -0.38413 -0.00005 -0.00043 0.01600 0.01541 -0.36872 D82 0.48623 0.00026 -0.00259 -0.00923 -0.01197 0.47425 D83 2.35667 0.00025 -0.00377 0.00427 0.00031 2.35698 D84 0.87630 -0.00023 -0.00411 0.01093 0.00686 0.88316 D85 2.89952 -0.00044 -0.00147 -0.00384 -0.00529 2.89423 D86 -1.76455 0.00007 0.00169 0.02464 0.02638 -1.73818 D87 0.25867 -0.00015 0.00433 0.00987 0.01423 0.27290 D88 1.75981 -0.00034 -0.00263 -0.02420 -0.02693 1.73289 D89 -0.25164 0.00007 -0.00411 -0.01016 -0.01433 -0.26598 D90 -0.88011 -0.00014 0.00220 -0.00364 -0.00150 -0.88161 D91 -2.89157 0.00027 0.00071 0.01040 0.01110 -2.88047 D92 -0.49625 -0.00007 0.00255 0.00943 0.01217 -0.48409 D93 -2.36440 0.00019 0.00411 -0.00611 -0.00176 -2.36616 D94 2.25168 -0.00012 -0.00003 -0.00515 -0.00499 2.24669 D95 0.38354 0.00014 0.00153 -0.02070 -0.01892 0.36462 D96 1.07277 -0.00040 -0.00589 -0.01004 -0.01584 1.05693 D97 -1.66664 -0.00029 -0.00115 -0.00002 -0.00131 -1.66795 D98 1.66270 0.00049 0.00201 0.01100 0.01306 1.67576 D99 -1.02880 0.00049 0.00608 0.01061 0.01665 -1.01215 D100 -2.24653 0.00006 -0.00079 0.00026 -0.00057 -2.24710 D101 -0.37724 -0.00021 -0.00201 0.01792 0.01589 -0.36135 D102 0.44215 0.00016 -0.00229 -0.00570 -0.00812 0.43403 D103 2.31143 -0.00010 -0.00352 0.01196 0.00834 2.31977 D104 0.84240 -0.00005 -0.00327 0.00575 0.00255 0.84496 D105 2.89602 -0.00025 0.00015 -0.00392 -0.00379 2.89223 D106 -1.73544 -0.00001 0.00046 0.01288 0.01346 -1.72198 D107 0.31818 -0.00021 0.00389 0.00320 0.00711 0.32529 D108 1.76245 0.00018 0.00121 -0.00806 -0.00702 1.75544 D109 -0.30984 0.00019 -0.00314 -0.00464 -0.00786 -0.31770 D110 -0.85504 0.00013 0.00655 0.00114 0.00755 -0.84749 D111 -2.92733 0.00014 0.00221 0.00456 0.00671 -2.92063 D112 -0.45387 -0.00025 0.00100 0.00826 0.00948 -0.44438 D113 -2.32389 0.00009 0.00224 -0.00800 -0.00543 -2.32932 D114 2.26817 -0.00038 -0.00124 -0.00320 -0.00433 2.26384 D115 0.39815 -0.00004 0.00000 -0.01947 -0.01924 0.37891 D116 1.05757 -0.00020 -0.00727 0.00526 -0.00187 1.05570 D117 -1.66829 -0.00046 -0.00151 0.00643 0.00487 -1.66342 D118 -0.03642 -0.00060 -0.00910 -0.00727 -0.01630 -0.05272 D119 -1.62606 -0.00073 -0.00702 -0.00820 -0.01510 -1.64115 D120 0.05215 0.00064 0.00859 0.00926 0.01783 0.06998 D121 1.63408 0.00081 0.00701 0.00480 0.01161 1.64569 D122 0.01509 0.00049 0.00294 0.03985 0.04267 0.05775 D123 1.60188 0.00025 0.00223 0.03342 0.03528 1.63716 D124 -0.00311 -0.00037 -0.00392 -0.03935 -0.04314 -0.04625 D125 -1.60839 -0.00046 -0.00241 -0.03512 -0.03716 -1.64555 D126 0.04235 -0.00020 -0.00234 0.02080 0.01840 0.06075 D127 1.64236 -0.00005 -0.00219 0.02014 0.01786 1.66022 D128 -0.05902 0.00026 0.00188 -0.02038 -0.01849 -0.07751 D129 -1.64802 0.00019 0.00289 -0.01444 -0.01131 -1.65932 D130 -1.77549 -0.00268 -0.00433 -0.00273 -0.00670 -1.78219 D131 1.37285 -0.00313 -0.00439 -0.03464 -0.03938 1.33347 D132 2.94750 -0.00005 -0.05354 0.23158 0.17811 3.12561 D133 -0.20376 0.00067 -0.05345 0.27756 0.22404 0.02029 D134 -1.11056 0.00223 -0.02923 0.20372 0.17368 -0.93688 D135 2.10944 -0.00151 -0.06644 0.06231 -0.00346 2.10598 D136 2.04440 0.00130 -0.02937 0.14017 0.11014 2.15453 D137 -1.01879 -0.00244 -0.06658 -0.00124 -0.06701 -1.08580 D138 -2.84006 -0.00087 0.07812 -0.09916 -0.02105 -2.86111 D139 0.28965 -0.00003 0.07942 -0.09977 -0.02035 0.26930 D140 3.09690 0.00062 -0.00086 0.00537 0.00451 3.10142 D141 -0.03264 -0.00022 -0.00218 0.00593 0.00376 -0.02889 D142 -3.11222 -0.00021 -0.02831 -0.00928 -0.03859 3.13237 D143 -0.05069 0.00338 0.00966 0.13352 0.14419 0.09350 Item Value Threshold Converged? Maximum Force 0.012900 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.483953 0.001800 NO RMS Displacement 0.070154 0.001200 NO Predicted change in Energy=-2.302527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.379587 0.208175 2.673410 2 48 0 -1.903210 0.313066 -2.825871 3 48 0 2.394038 1.512263 -2.149430 4 48 0 1.227748 -2.829873 -1.937390 5 48 0 -3.866609 -1.163558 0.393682 6 48 0 -2.782755 2.923763 0.092346 7 48 0 0.949100 3.933063 0.729286 8 48 0 3.847975 0.988651 1.596326 9 48 0 2.866829 -2.784100 1.743818 10 48 0 -1.143189 -3.888204 1.132851 11 48 0 -0.803648 4.500642 -2.120946 12 48 0 -3.044822 -3.738330 -1.644771 13 48 0 5.086698 -1.449949 -0.374708 14 16 0 -1.089493 -0.025581 5.502361 15 6 0 -2.952412 -0.525839 5.362528 16 6 0 -2.934085 0.724381 5.664415 17 6 0 -3.716484 1.934262 5.935197 18 6 0 -3.704248 -1.757526 5.030194 19 8 0 -3.284088 -2.254471 3.826412 20 8 0 -2.928611 3.059935 5.861913 21 1 0 -3.726052 -3.088793 3.519321 22 1 0 -3.452949 3.880016 6.006465 23 8 0 -4.501296 -2.289136 5.802166 24 8 0 -4.931482 1.934199 6.184082 25 34 0 -1.427526 5.237255 0.499541 26 34 0 1.856483 4.139851 -1.874275 27 34 0 1.614647 2.108764 2.595713 28 34 0 -2.857672 2.828580 -2.664787 29 34 0 0.694584 -0.408661 -3.016090 30 34 0 4.799140 1.160217 -0.994452 31 34 0 5.060905 -1.315500 2.353389 32 34 0 3.537351 -3.623310 -0.802524 33 34 0 0.412623 -2.467148 2.758333 34 34 0 -0.581083 -4.776874 -1.416558 35 34 0 -3.866744 -3.816441 1.031963 36 34 0 -2.923556 0.884301 1.821920 37 34 0 -4.000759 -1.332909 -2.356843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.707409 0.000000 3 Cd 5.714318 4.512426 0.000000 4 Cd 5.750891 4.524419 4.501037 0.000000 5 Cd 4.386130 4.049799 7.267953 5.844910 0.000000 6 Cd 4.451014 4.013144 5.815245 7.301252 4.239308 7 Cd 4.406792 5.820583 4.029283 7.275033 7.019916 8 Cd 4.431877 7.286176 4.052010 5.825277 8.098960 9 Cd 4.511882 7.295736 5.817185 4.029885 7.056076 10 Cd 4.442605 5.822352 7.242263 4.020918 3.922637 11 Cd 6.449104 4.386541 4.376804 7.608989 6.912904 12 Cd 6.428458 4.371737 7.576582 4.377874 3.385273 13 Cd 6.474618 7.614148 4.378899 4.386076 8.990781 14 S 2.926016 8.374739 8.546920 8.281518 5.925028 15 C 3.793357 8.297859 9.442875 8.721876 5.092335 16 C 3.967120 8.562525 9.490301 9.367018 5.675786 17 C 4.975290 9.092444 10.142867 10.446054 6.350387 18 C 4.524575 8.321589 9.971339 8.603589 4.677221 19 O 3.978714 7.263053 9.063116 7.342286 3.648706 20 O 4.979619 9.169205 9.742047 10.620465 6.972752 21 H 4.773300 7.426766 9.526802 7.374475 3.673677 22 H 5.834143 9.650647 10.310778 11.403349 7.557254 23 O 5.745795 9.378941 11.190359 9.644432 5.560706 24 O 6.001976 9.642496 11.103543 11.251257 6.652727 25 Se 5.578130 5.960895 5.957933 8.835591 6.850602 26 Se 6.414010 5.448404 2.696089 6.998310 8.125488 27 Se 2.755947 6.707714 4.845580 6.714823 6.752866 28 Se 6.442343 2.695321 5.438635 7.016969 5.129264 29 Se 5.822778 2.702889 2.707248 2.703724 5.744641 30 Se 6.417072 6.999518 2.691175 5.437351 9.078659 31 Se 5.658882 8.830393 5.948428 5.949554 9.141336 32 Se 6.488821 7.013466 5.430970 2.692903 7.893029 33 Se 2.791445 6.654021 6.621771 4.779730 5.059915 34 Se 6.451292 5.444417 6.995834 2.708127 5.208426 35 Se 5.572446 5.982573 8.815540 5.978648 2.728588 36 Se 2.766579 4.792637 6.666541 6.720181 2.668883 37 Se 6.386805 2.707201 7.002247 5.454735 2.758997 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.918050 0.000000 8 Cd 7.069172 4.221942 0.000000 9 Cd 8.199077 7.058841 3.901032 0.000000 10 Cd 7.083341 8.106340 6.993585 4.203876 0.000000 11 Cd 3.361855 3.393831 6.913015 9.026421 9.004177 12 Cd 6.889828 8.968713 8.964357 6.880459 3.369548 13 Cd 9.015309 6.878615 3.371377 3.346032 6.857792 14 S 6.390151 6.527554 6.376861 6.114618 5.832268 15 C 6.301060 7.521338 7.919799 7.215149 5.698154 16 C 5.992340 7.051968 7.912997 7.831420 6.709570 17 C 5.999156 7.270790 8.771603 9.119793 7.974051 18 C 6.866291 8.516704 8.738936 7.418435 5.127192 19 O 6.403803 8.111575 8.146008 6.515480 3.808911 20 O 5.773016 6.491752 8.270887 9.203183 8.592345 21 H 6.984611 8.885257 8.814156 6.834569 3.606311 22 H 6.028299 6.872370 9.006265 10.125226 9.456868 23 O 7.920212 9.703437 9.906730 8.426414 5.969624 24 O 6.534945 8.266286 9.950900 10.138636 8.588741 25 Se 2.711955 2.720671 6.861813 9.183238 9.151827 26 Se 5.183531 2.764893 5.093247 7.877340 9.082428 27 Se 5.125253 2.693431 2.690944 5.121895 6.760862 28 Se 2.759792 5.218345 8.155251 9.149202 7.904220 29 Se 5.732304 5.739615 5.759403 5.746136 5.718245 30 Se 7.859793 5.048045 2.765191 5.175866 8.082279 31 Se 9.198188 6.862365 2.711726 2.709673 6.826367 32 Se 9.143779 8.132912 5.207798 2.763644 5.071813 33 Se 6.810275 6.735543 5.009436 2.674478 2.661229 34 Se 8.150090 9.099951 7.869899 5.084017 2.757750 35 Se 6.891173 9.129008 9.106278 6.849341 2.726368 36 Se 2.677809 5.048392 6.776091 6.855059 5.140168 37 Se 5.059774 7.858483 9.089544 8.129277 5.183937 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.551623 0.000000 13 Cd 8.553073 8.542328 0.000000 14 S 8.870355 8.287901 8.643731 0.000000 15 C 9.267420 7.709143 9.919534 1.933980 0.000000 16 C 8.911271 8.564593 10.272861 1.997805 1.286282 17 C 8.942726 9.491330 11.347414 3.305967 2.638911 18 C 9.935640 6.993825 10.324161 3.171674 1.480796 19 O 9.335695 5.673881 9.400357 3.548663 2.336201 20 O 8.385531 10.128189 11.112141 3.609992 3.620459 21 H 9.897099 5.249173 9.773118 4.501907 3.250334 22 H 8.570810 10.804961 11.918619 4.592792 4.480708 23 O 11.070203 7.725177 11.436242 4.105359 2.387790 24 O 9.622844 9.850279 12.443235 4.366504 3.262430 25 Se 2.792628 9.368823 9.376467 7.269107 7.693320 26 Se 2.695796 9.281228 6.627885 8.969077 9.862325 27 Se 5.815161 8.595398 5.791630 4.507372 5.954362 28 Se 2.703807 6.648290 9.309312 8.830345 8.700511 29 Se 5.210301 5.191374 5.229899 8.711697 9.138684 30 Se 6.619566 9.270729 2.698100 8.848202 10.165655 31 Se 9.393623 9.357253 2.731529 7.029033 8.596030 32 Se 9.304897 6.636837 2.703147 8.608304 9.472023 33 Se 8.592833 5.740832 5.718183 3.968285 4.676962 34 Se 9.306879 2.683406 6.654144 8.408609 8.345689 35 Se 9.407299 2.801172 9.367131 6.486000 5.515239 36 Se 5.754835 5.779392 8.627750 4.211569 3.811198 37 Se 6.656387 2.684569 9.301852 8.482432 7.831927 16 17 18 19 20 16 C 0.000000 17 C 1.466044 0.000000 18 C 2.674930 3.801116 0.000000 19 O 3.517716 4.709505 1.368423 0.000000 20 O 2.343895 1.375955 4.949878 5.701977 0.000000 21 H 4.446228 5.573835 2.013824 0.992839 6.628009 22 H 3.216247 1.964812 5.726965 6.512533 0.984052 23 O 3.399473 4.297758 1.230381 2.320863 5.575793 24 O 2.392343 1.240227 4.057880 5.081090 2.320035 25 Se 7.022228 6.759841 8.639285 8.404812 5.979048 26 Se 9.562783 9.844310 10.647651 9.990528 9.160346 27 Se 5.659012 6.293136 7.011814 6.674583 5.675737 28 Se 8.591222 8.688906 8.997877 8.255598 8.530133 29 Se 9.476402 10.250480 9.268864 8.127525 10.196942 30 Se 10.214364 11.006136 10.822069 10.011963 10.504133 31 Se 8.890662 10.021619 9.175433 8.525864 9.761482 32 Se 10.129324 11.353485 9.483802 8.356601 11.440679 33 Se 5.461833 6.820146 4.755369 3.853789 7.165521 34 Se 9.270416 10.436398 7.773753 6.415410 10.950005 35 Se 6.553513 7.558761 4.500154 3.253948 8.455356 36 Se 3.845836 4.318588 4.228681 3.741639 4.588567 37 Se 8.349300 8.917014 7.405169 6.292498 9.380539 21 22 23 24 25 21 H 0.000000 22 H 7.404375 0.000000 23 O 2.540047 6.260927 0.000000 24 O 5.812440 2.450267 4.262333 0.000000 25 Se 9.150157 6.022513 9.706311 7.449959 0.000000 26 Se 10.607020 9.505980 11.860901 10.764686 4.198096 27 Se 7.509376 6.360118 8.187041 7.467173 4.841096 28 Se 8.603056 8.755027 10.029049 9.132529 4.226110 29 Se 8.332870 10.816713 10.406488 11.035613 6.981360 30 Se 10.540737 11.158276 12.024565 12.116740 7.591154 31 Se 9.039612 10.621867 10.211646 11.184030 9.406119 32 Se 8.468830 12.309611 10.489127 12.305270 10.239873 33 Se 4.253725 8.110456 5.783010 7.724445 8.236875 34 Se 6.091252 11.759704 8.582942 11.033322 10.230870 35 Se 2.595422 9.173459 5.048777 7.794091 9.391628 36 Se 4.394388 5.173489 5.329383 4.915537 4.789051 37 Se 6.139046 9.870137 8.230087 9.191715 7.612327 26 27 28 29 30 26 Se 0.000000 27 Se 4.915749 0.000000 28 Se 4.956572 6.942092 0.000000 29 Se 4.831430 6.219025 4.818887 0.000000 30 Se 4.279197 4.891832 8.012504 4.836918 0.000000 31 Se 7.609356 4.864257 10.249846 6.979857 4.172018 32 Se 8.015026 6.935523 9.273146 4.828578 4.950867 33 Se 8.197452 4.733950 8.255289 6.136842 6.817823 34 Se 9.255227 8.266291 8.036409 4.823599 8.023343 35 Se 10.222727 8.221863 7.670756 6.986087 10.196619 36 Se 6.863617 4.763755 4.890307 6.178109 8.224847 37 Se 8.030646 8.240493 4.326600 4.830641 9.247162 31 32 33 34 35 31 Se 0.000000 32 Se 4.196068 0.000000 33 Se 4.805913 4.876509 0.000000 34 Se 7.617456 4.320792 4.873603 0.000000 35 Se 9.365030 7.630417 4.807694 4.208712 0.000000 36 Se 8.298988 8.303589 4.820702 6.929922 4.859075 37 Se 10.212754 8.030252 6.850508 4.943603 4.203558 36 37 36 Se 0.000000 37 Se 4.851643 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.584294 0.068616 2.468750 2 48 0 -1.480129 0.963827 -3.096374 3 48 0 2.822933 1.552540 -1.872011 4 48 0 1.174540 -2.613379 -2.304735 5 48 0 -3.931176 -0.611145 -0.283421 6 48 0 -2.382276 3.323232 0.022065 7 48 0 1.345745 3.797335 1.130310 8 48 0 3.795051 0.446404 1.902937 9 48 0 2.398633 -3.173074 1.493727 10 48 0 -1.617386 -3.709938 0.373043 11 48 0 -0.014248 4.884042 -1.783035 12 48 0 -3.177884 -3.025316 -2.533844 13 48 0 4.967808 -1.891293 -0.224502 14 16 0 -1.618928 -0.388674 5.167265 15 6 0 -3.498919 -0.641491 4.790444 16 6 0 -3.377477 0.556281 5.243339 17 6 0 -4.048228 1.814509 5.584280 18 6 0 -4.339797 -1.728932 4.239850 19 8 0 -3.847826 -2.136983 3.029875 20 8 0 -3.139167 2.837819 5.724627 21 1 0 -4.341991 -2.872677 2.582343 22 1 0 -3.583658 3.694254 5.917777 23 8 0 -5.269221 -2.242279 4.861527 24 8 0 -5.275824 1.933852 5.714386 25 34 0 -0.835511 5.396647 0.836418 26 34 0 2.548048 4.179245 -1.330024 27 34 0 1.601632 1.711011 2.814454 28 34 0 -2.166751 3.542980 -2.720509 29 34 0 1.028785 -0.041230 -3.125055 30 34 0 5.035387 0.786862 -0.544906 31 34 0 4.660207 -2.056921 2.484594 32 34 0 3.246744 -3.800721 -1.060582 33 34 0 -0.102157 -2.675749 2.300911 34 34 0 -0.881453 -4.372931 -2.200675 35 34 0 -4.289689 -3.298705 0.022660 36 34 0 -2.931675 1.137260 1.467868 37 34 0 -3.782975 -0.458132 -3.034182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148942 0.0145476 0.0117771 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4086.0442871331 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14613 LenP2D= 38482. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39313764 A.U. after 13 cycles Convg = 0.5991D-08 -V/T = 2.1786 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14613 LenP2D= 38482. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000509453 -0.001200298 -0.000810508 2 48 0.000678740 -0.000292614 -0.000075388 3 48 -0.000322570 -0.000490832 -0.000269662 4 48 0.000009174 0.000528813 -0.000149555 5 48 0.000041693 -0.000603676 0.000282067 6 48 0.000336788 0.000707840 0.000600479 7 48 -0.000883193 -0.000050792 0.000759586 8 48 -0.000801330 0.000362024 0.000402322 9 48 -0.000309084 0.000066575 0.000313191 10 48 -0.000006000 -0.000113345 -0.000370218 11 48 0.000652499 -0.000961395 -0.000392029 12 48 0.000953063 0.000174452 -0.002797507 13 48 -0.000026907 0.000007545 -0.005478632 14 16 -0.004230711 0.004517193 -0.000380837 15 6 -0.001873788 -0.016405991 -0.006954146 16 6 -0.001069958 0.012103960 0.006924098 17 6 0.003300010 0.003936959 -0.001442648 18 6 0.012138437 -0.003747176 0.001786979 19 8 -0.000667942 0.003965320 0.002481690 20 8 -0.000912133 -0.001936585 0.000663265 21 1 -0.001412277 0.000803461 -0.000930198 22 1 -0.000119932 0.001057535 0.000416700 23 8 -0.008656187 -0.001455095 0.001808071 24 8 0.002972736 -0.001418292 -0.001190176 25 34 -0.000152107 0.000001059 0.000025321 26 34 0.000237454 0.001001667 -0.000134691 27 34 0.000495826 0.000619918 -0.000177144 28 34 -0.000839737 0.000662496 -0.000245104 29 34 0.000066600 -0.000126346 -0.000948568 30 34 0.001001036 0.000586542 -0.000307858 31 34 0.000779362 -0.000095073 0.005409066 32 34 0.000314655 -0.001119938 -0.000122112 33 34 0.000587245 0.000411224 0.001200326 34 34 0.000035322 -0.001235579 0.000027686 35 34 -0.001103698 -0.001117201 0.000316661 36 34 -0.000627866 0.000795321 0.000187921 37 34 -0.001094672 0.000060325 -0.000428447 ------------------------------------------------------------------- Cartesian Forces: Max 0.016405991 RMS 0.002949893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014686779 RMS 0.002184633 Search for a local minimum. Step number 22 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 22 21 DE= 1.21D-03 DEPred=-2.30D-03 R=-5.26D-01 Trust test=-5.26D-01 RLast= 4.70D-01 DXMaxT set to 1.71D-01 ITU= -1 0 0 -1 0 -1 0 -1 1 1 1 1 0 1 1 1 1 1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.61668. Iteration 1 RMS(Cart)= 0.04287886 RMS(Int)= 0.00125605 Iteration 2 RMS(Cart)= 0.00231319 RMS(Int)= 0.00013301 Iteration 3 RMS(Cart)= 0.00000678 RMS(Int)= 0.00013296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.52937 0.00309 0.01969 0.00000 0.01969 5.54906 R2 5.20799 0.00071 0.00113 0.00000 0.00110 5.20909 R3 5.27507 0.00098 0.00987 0.00000 0.00983 5.28490 R4 5.22808 0.00120 0.00849 0.00000 0.00846 5.23654 R5 5.09342 0.00044 0.00850 0.00000 0.00850 5.10192 R6 5.10772 0.00037 0.00665 0.00000 0.00669 5.11441 R7 5.11587 0.00023 0.00884 0.00000 0.00885 5.12472 R8 5.09487 0.00039 0.00961 0.00000 0.00962 5.10449 R9 5.11596 0.00051 0.00583 0.00000 0.00588 5.12183 R10 5.08558 0.00043 0.01055 0.00000 0.01056 5.09615 R11 5.10930 0.00060 0.00761 0.00000 0.00765 5.11695 R12 5.08885 0.00028 0.00646 0.00000 0.00646 5.09531 R13 5.11762 0.00030 0.00557 0.00000 0.00557 5.12319 R14 5.15628 0.00083 0.00145 0.00000 0.00148 5.15777 R15 5.04346 0.00218 0.01727 0.00000 0.01727 5.06073 R16 5.21375 0.00205 0.02238 0.00000 0.02239 5.23613 R17 5.12485 -0.00020 -0.00755 0.00000 -0.00753 5.11732 R18 5.21525 0.00047 0.01673 0.00000 0.01674 5.23199 R19 5.06032 0.00024 -0.00144 0.00000 -0.00144 5.05889 R20 5.14132 0.00005 -0.00693 0.00000 -0.00692 5.13440 R21 5.22489 0.00066 0.01495 0.00000 0.01495 5.23984 R22 5.08985 0.00007 -0.01011 0.00000 -0.01011 5.07973 R23 5.08515 0.00014 -0.00208 0.00000 -0.00209 5.08306 R24 5.22545 0.00342 0.01790 0.00000 0.01790 5.24335 R25 5.12442 0.00126 -0.00595 0.00000 -0.00594 5.11848 R26 5.12054 0.00130 -0.00765 0.00000 -0.00762 5.11292 R27 5.22253 0.00338 0.02008 0.00000 0.02008 5.24261 R28 5.05403 0.00075 0.01331 0.00000 0.01331 5.06735 R29 5.02899 0.00190 0.01640 0.00000 0.01640 5.04539 R30 5.21139 0.00173 0.02023 0.00000 0.02023 5.23163 R31 5.15209 0.00087 -0.00719 0.00000 -0.00715 5.14493 R32 5.09432 -0.00053 -0.00335 0.00000 -0.00338 5.09094 R33 5.10945 -0.00025 -0.00121 0.00000 -0.00124 5.10822 R34 5.07090 -0.00030 -0.00350 0.00000 -0.00355 5.06736 R35 5.07310 -0.00029 -0.00394 0.00000 -0.00398 5.06912 R36 5.09867 -0.00062 -0.00659 0.00000 -0.00662 5.09205 R37 5.10821 -0.00041 -0.00390 0.00000 -0.00394 5.10427 R38 3.65469 -0.00302 0.00276 0.00000 0.00276 3.65745 R39 2.43072 0.01469 0.02482 0.00000 0.02482 2.45554 R40 2.79830 -0.00151 0.00823 0.00000 0.00823 2.80653 R41 2.77042 -0.00172 -0.00593 0.00000 -0.00593 2.76449 R42 2.60018 -0.00137 -0.00188 0.00000 -0.00188 2.59830 R43 2.34369 -0.00315 -0.00044 0.00000 -0.00044 2.34325 R44 2.58594 -0.00374 -0.00609 0.00000 -0.00609 2.57985 R45 2.32508 0.00737 0.00668 0.00000 0.00668 2.33177 R46 1.87619 0.00024 0.00598 0.00000 0.00598 1.88217 R47 1.85959 0.00101 0.00183 0.00000 0.00183 1.86142 A1 1.83166 -0.00368 -0.01281 0.00000 -0.01280 1.81886 A2 1.53366 0.00214 0.00878 0.00000 0.00874 1.54240 A3 1.66493 0.00234 0.01443 0.00000 0.01439 1.67932 A4 2.04479 -0.00001 0.00186 0.00000 0.00187 2.04666 A5 2.08079 -0.00025 0.00136 0.00000 0.00138 2.08216 A6 2.09966 -0.00003 -0.00741 0.00000 -0.00739 2.09226 A7 2.20652 0.00028 0.00202 0.00000 0.00203 2.20855 A8 1.85742 -0.00046 -0.00295 0.00000 -0.00298 1.85444 A9 2.20747 0.00021 0.00109 0.00000 0.00111 2.20857 A10 2.21309 0.00007 0.00047 0.00000 0.00048 2.21357 A11 1.83577 -0.00027 -0.00108 0.00000 -0.00109 1.83467 A12 2.22129 0.00024 0.00000 0.00000 0.00001 2.22131 A13 2.21570 0.00026 0.00184 0.00000 0.00186 2.21756 A14 2.20042 0.00011 0.00151 0.00000 0.00153 2.20195 A15 1.85456 -0.00032 -0.00259 0.00000 -0.00261 1.85195 A16 2.24063 0.00042 0.00578 0.00000 0.00577 2.24640 A17 1.74520 0.00005 0.00321 0.00000 0.00324 1.74844 A18 2.21153 -0.00040 -0.00658 0.00000 -0.00659 2.20494 A19 1.76501 0.00011 0.00333 0.00000 0.00334 1.76835 A20 2.18831 -0.00021 0.00387 0.00000 0.00387 2.19218 A21 2.23645 0.00017 -0.00436 0.00000 -0.00435 2.23210 A22 1.74296 0.00000 0.00735 0.00000 0.00736 1.75032 A23 2.21311 0.00034 0.00180 0.00000 0.00179 2.21490 A24 2.24220 -0.00021 -0.00572 0.00000 -0.00571 2.23649 A25 2.22386 -0.00056 -0.00667 0.00000 -0.00666 2.21720 A26 2.24111 -0.00192 -0.00102 0.00000 -0.00102 2.24009 A27 1.73193 0.00253 0.01197 0.00000 0.01198 1.74391 A28 1.74710 0.00239 0.00739 0.00000 0.00740 1.75451 A29 2.20615 -0.00202 0.00045 0.00000 0.00045 2.20661 A30 2.22450 -0.00022 -0.00605 0.00000 -0.00606 2.21844 A31 2.23644 -0.00017 -0.00674 0.00000 -0.00674 2.22971 A32 2.20504 0.00003 0.00563 0.00000 0.00562 2.21065 A33 1.74964 0.00025 0.00392 0.00000 0.00395 1.75359 A34 2.32577 0.00097 0.01440 0.00000 0.01440 2.34017 A35 2.34099 0.00130 0.01570 0.00000 0.01576 2.35675 A36 2.31906 0.00230 0.01677 0.00000 0.01676 2.33582 A37 1.75632 0.01155 0.00334 0.00000 0.00334 1.75966 A38 1.28480 -0.01452 -0.01443 0.00000 -0.01437 1.27043 A39 2.37525 0.00897 0.00385 0.00000 0.00390 2.37915 A40 2.62268 0.00554 0.01084 0.00000 0.01090 2.63358 A41 2.56418 0.01029 0.03559 0.00000 0.03559 2.59977 A42 1.93878 0.00158 0.00244 0.00000 0.00244 1.94121 A43 2.16500 -0.00250 -0.00311 0.00000 -0.00311 2.16189 A44 2.17935 0.00093 0.00067 0.00000 0.00067 2.18002 A45 1.92154 -0.00446 -0.02776 0.00000 -0.02656 1.89498 A46 2.15014 0.00402 0.02305 0.00000 0.02426 2.17440 A47 2.20673 0.00110 0.00581 0.00000 0.00701 2.21375 A48 2.02704 -0.00003 0.02698 0.00000 0.02698 2.05402 A49 1.94858 0.00081 -0.00127 0.00000 -0.00127 1.94730 A50 1.61109 0.00000 -0.00346 0.00000 -0.00345 1.60763 A51 1.65956 0.00023 -0.00038 0.00000 -0.00037 1.65919 A52 1.89425 -0.00047 -0.00742 0.00000 -0.00741 1.88683 A53 1.34112 -0.00006 -0.00169 0.00000 -0.00168 1.33944 A54 1.88371 0.00000 0.00127 0.00000 0.00131 1.88501 A55 1.90071 0.00040 0.00114 0.00000 0.00118 1.90189 A56 1.80252 0.00043 0.01182 0.00000 0.01181 1.81434 A57 1.65317 0.00025 0.00089 0.00000 0.00091 1.65408 A58 1.89670 -0.00068 -0.00859 0.00000 -0.00858 1.88811 A59 1.32545 -0.00009 0.00230 0.00000 0.00232 1.32777 A60 1.97288 -0.00020 0.00077 0.00000 0.00077 1.97365 A61 1.98294 -0.00012 -0.00132 0.00000 -0.00133 1.98161 A62 1.96481 -0.00006 0.00032 0.00000 0.00031 1.96512 A63 1.67378 0.00006 -0.00122 0.00000 -0.00121 1.67257 A64 1.89693 -0.00138 -0.00857 0.00000 -0.00855 1.88837 A65 1.32990 0.00086 -0.00118 0.00000 -0.00116 1.32875 A66 1.60634 0.00016 -0.00327 0.00000 -0.00325 1.60309 A67 1.66165 0.00007 0.00067 0.00000 0.00069 1.66234 A68 1.89799 -0.00137 -0.00973 0.00000 -0.00972 1.88826 A69 1.31718 0.00097 0.00386 0.00000 0.00387 1.32105 A70 1.94171 0.00019 -0.00416 0.00000 -0.00413 1.93758 A71 1.90421 0.00011 0.00207 0.00000 0.00207 1.90628 A72 1.81470 -0.00011 0.00618 0.00000 0.00617 1.82087 A73 1.65315 0.00017 0.00068 0.00000 0.00068 1.65383 A74 1.89509 -0.00076 -0.00887 0.00000 -0.00884 1.88626 A75 1.33539 0.00024 0.00545 0.00000 0.00551 1.34090 A76 1.60500 -0.00031 -0.00746 0.00000 -0.00743 1.59757 A77 1.87769 -0.00018 0.00168 0.00000 0.00168 1.87937 A78 1.91407 0.00020 -0.00386 0.00000 -0.00383 1.91024 A79 1.83105 -0.00016 0.00700 0.00000 0.00700 1.83805 A80 1.66868 0.00022 -0.00001 0.00000 -0.00001 1.66867 A81 1.89108 -0.00080 -0.00903 0.00000 -0.00900 1.88208 A82 1.34206 0.00039 0.00548 0.00000 0.00555 1.34761 D1 2.62526 -0.00360 0.03766 0.00000 0.03766 2.66292 D2 -1.60594 -0.00337 0.04070 0.00000 0.04075 -1.56519 D3 0.49266 -0.00318 0.03455 0.00000 0.03448 0.52714 D4 -2.26023 0.00028 0.00511 0.00000 0.00511 -2.25511 D5 2.07753 -0.00042 -0.00987 0.00000 -0.00987 2.06767 D6 2.35827 -0.00023 0.00125 0.00000 0.00127 2.35954 D7 0.41284 -0.00092 -0.01373 0.00000 -0.01371 0.39913 D8 -0.42559 0.00064 0.01494 0.00000 0.01493 -0.41067 D9 -2.37102 -0.00006 -0.00004 0.00000 -0.00006 -2.37107 D10 -2.26154 0.00381 0.02508 0.00000 0.02510 -2.23644 D11 2.02959 0.00377 0.01872 0.00000 0.01873 2.04832 D12 -0.41630 0.00077 0.01542 0.00000 0.01542 -0.40088 D13 -2.40835 0.00073 0.00907 0.00000 0.00906 -2.39930 D14 2.36351 -0.00015 0.00358 0.00000 0.00358 2.36709 D15 0.37145 -0.00019 -0.00277 0.00000 -0.00278 0.36867 D16 -1.93941 -0.00342 -0.01424 0.00000 -0.01425 -1.95366 D17 2.36153 -0.00324 -0.02141 0.00000 -0.02143 2.34010 D18 2.41579 -0.00046 -0.00861 0.00000 -0.00860 2.40719 D19 0.43354 -0.00027 -0.01578 0.00000 -0.01578 0.41776 D20 -0.35663 0.00044 0.00341 0.00000 0.00342 -0.35321 D21 -2.33888 0.00062 -0.00375 0.00000 -0.00376 -2.34263 D22 -1.57650 0.00002 0.00477 0.00000 0.00477 -1.57172 D23 -0.23712 0.00001 0.00741 0.00000 0.00745 -0.22967 D24 1.40863 0.00019 0.00580 0.00000 0.00581 1.41444 D25 2.74800 0.00018 0.00844 0.00000 0.00849 2.75649 D26 0.36603 0.00017 -0.00400 0.00000 -0.00399 0.36204 D27 2.63290 -0.00021 -0.00404 0.00000 -0.00405 2.62884 D28 -2.58858 0.00002 -0.00491 0.00000 -0.00491 -2.59350 D29 -0.32172 -0.00036 -0.00496 0.00000 -0.00498 -0.32670 D30 -1.43707 -0.00006 -0.00347 0.00000 -0.00349 -1.44056 D31 -2.79888 -0.00052 -0.00893 0.00000 -0.00904 -2.80791 D32 1.54795 0.00012 -0.00234 0.00000 -0.00234 1.54560 D33 0.18614 -0.00034 -0.00780 0.00000 -0.00789 0.17825 D34 1.55734 -0.00009 -0.00762 0.00000 -0.00763 1.54971 D35 0.19938 -0.00009 -0.00558 0.00000 -0.00560 0.19377 D36 -1.42061 -0.00032 -0.00389 0.00000 -0.00391 -1.42451 D37 -2.77857 -0.00033 -0.00185 0.00000 -0.00188 -2.78045 D38 -0.34488 -0.00008 0.00327 0.00000 0.00326 -0.34162 D39 -2.62091 0.00033 0.00415 0.00000 0.00416 -2.61675 D40 2.59782 0.00016 -0.00134 0.00000 -0.00135 2.59647 D41 0.32179 0.00057 -0.00046 0.00000 -0.00045 0.32134 D42 1.43427 -0.00007 0.00335 0.00000 0.00336 1.43763 D43 2.78506 0.00082 0.00146 0.00000 0.00149 2.78656 D44 -1.54265 -0.00029 0.00704 0.00000 0.00704 -1.53561 D45 -0.19186 0.00060 0.00515 0.00000 0.00518 -0.18668 D46 -2.61364 -0.00001 -0.00022 0.00000 -0.00021 -2.61384 D47 -0.34273 -0.00046 -0.00003 0.00000 -0.00004 -0.34277 D48 0.33505 0.00038 0.00556 0.00000 0.00558 0.34063 D49 2.60596 -0.00006 0.00575 0.00000 0.00574 2.61170 D50 1.56235 0.00021 -0.00090 0.00000 -0.00091 1.56144 D51 0.22892 -0.00082 -0.00503 0.00000 -0.00508 0.22384 D52 -1.41712 -0.00015 -0.00603 0.00000 -0.00605 -1.42317 D53 -2.75056 -0.00118 -0.01015 0.00000 -0.01022 -2.76078 D54 -1.56040 0.00000 0.00121 0.00000 0.00121 -1.55918 D55 -0.21055 0.00030 0.00705 0.00000 0.00714 -0.20341 D56 1.42092 0.00038 0.00632 0.00000 0.00634 1.42726 D57 2.77077 0.00068 0.01216 0.00000 0.01227 2.78303 D58 -1.07340 -0.00009 -0.00018 0.00000 -0.00017 -1.07356 D59 1.65004 -0.00008 0.00345 0.00000 0.00344 1.65348 D60 0.84300 -0.00012 0.00204 0.00000 0.00203 0.84502 D61 2.88030 -0.00005 0.00186 0.00000 0.00185 2.88215 D62 -1.77631 -0.00031 -0.00571 0.00000 -0.00574 -1.78205 D63 0.26099 -0.00024 -0.00590 0.00000 -0.00591 0.25508 D64 -2.24876 0.00006 -0.00216 0.00000 -0.00213 -2.25089 D65 -0.37123 -0.00079 -0.01126 0.00000 -0.01119 -0.38242 D66 0.48448 0.00035 0.00537 0.00000 0.00542 0.48990 D67 2.36202 -0.00051 -0.00372 0.00000 -0.00365 2.35837 D68 -1.65634 -0.00008 0.00175 0.00000 0.00175 -1.65459 D69 1.06175 0.00014 0.00662 0.00000 0.00660 1.06835 D70 2.24740 -0.00028 0.00000 0.00000 -0.00001 2.24739 D71 0.36089 0.00048 0.00905 0.00000 0.00903 0.36993 D72 -0.45412 -0.00038 -0.00791 0.00000 -0.00793 -0.46204 D73 -2.34062 0.00038 0.00114 0.00000 0.00112 -2.33951 D74 -0.87501 -0.00018 0.00252 0.00000 0.00253 -0.87247 D75 -2.88718 0.00002 -0.00127 0.00000 -0.00127 -2.88845 D76 1.72828 0.00005 0.01132 0.00000 0.01134 1.73962 D77 -0.28389 0.00025 0.00753 0.00000 0.00753 -0.27635 D78 1.65166 0.00012 0.00273 0.00000 0.00272 1.65437 D79 -1.08381 -0.00010 -0.00391 0.00000 -0.00389 -1.08770 D80 -2.25144 0.00001 -0.00193 0.00000 -0.00190 -2.25334 D81 -0.36872 -0.00052 -0.00950 0.00000 -0.00947 -0.37818 D82 0.47425 0.00042 0.00738 0.00000 0.00742 0.48167 D83 2.35698 -0.00011 -0.00019 0.00000 -0.00015 2.35683 D84 0.88316 -0.00038 -0.00423 0.00000 -0.00423 0.87893 D85 2.89423 0.00027 0.00326 0.00000 0.00326 2.89749 D86 -1.73818 -0.00076 -0.01627 0.00000 -0.01628 -1.75445 D87 0.27290 -0.00011 -0.00878 0.00000 -0.00879 0.26412 D88 1.73289 0.00028 0.01660 0.00000 0.01662 1.74951 D89 -0.26598 -0.00009 0.00884 0.00000 0.00885 -0.25713 D90 -0.88161 -0.00054 0.00092 0.00000 0.00093 -0.88068 D91 -2.88047 -0.00091 -0.00684 0.00000 -0.00685 -2.88732 D92 -0.48409 0.00002 -0.00750 0.00000 -0.00755 -0.49163 D93 -2.36616 0.00143 0.00108 0.00000 0.00103 -2.36513 D94 2.24669 -0.00020 0.00308 0.00000 0.00303 2.24972 D95 0.36462 0.00121 0.01167 0.00000 0.01161 0.37623 D96 1.05693 0.00278 0.00977 0.00000 0.00975 1.06668 D97 -1.66795 0.00252 0.00081 0.00000 0.00084 -1.66711 D98 1.67576 -0.00251 -0.00805 0.00000 -0.00806 1.66770 D99 -1.01215 -0.00304 -0.01027 0.00000 -0.01026 -1.02241 D100 -2.24710 0.00008 0.00035 0.00000 0.00036 -2.24674 D101 -0.36135 -0.00134 -0.00980 0.00000 -0.00979 -0.37115 D102 0.43403 -0.00004 0.00501 0.00000 0.00503 0.43906 D103 2.31977 -0.00146 -0.00514 0.00000 -0.00512 2.31465 D104 0.84496 0.00108 -0.00157 0.00000 -0.00158 0.84338 D105 2.89223 0.00125 0.00234 0.00000 0.00235 2.89457 D106 -1.72198 0.00000 -0.00830 0.00000 -0.00832 -1.73030 D107 0.32529 0.00017 -0.00439 0.00000 -0.00439 0.32090 D108 1.75544 0.00020 0.00433 0.00000 0.00436 1.75980 D109 -0.31770 -0.00002 0.00485 0.00000 0.00487 -0.31284 D110 -0.84749 -0.00018 -0.00466 0.00000 -0.00463 -0.85212 D111 -2.92063 -0.00040 -0.00414 0.00000 -0.00413 -2.92475 D112 -0.44438 -0.00027 -0.00585 0.00000 -0.00589 -0.45028 D113 -2.32932 0.00054 0.00335 0.00000 0.00328 -2.32604 D114 2.26384 0.00002 0.00267 0.00000 0.00264 2.26648 D115 0.37891 0.00083 0.01186 0.00000 0.01181 0.39072 D116 1.05570 0.00006 0.00115 0.00000 0.00113 1.05684 D117 -1.66342 -0.00015 -0.00300 0.00000 -0.00299 -1.66641 D118 -0.05272 0.00030 0.01005 0.00000 0.01004 -0.04268 D119 -1.64115 -0.00003 0.00931 0.00000 0.00929 -1.63186 D120 0.06998 -0.00029 -0.01099 0.00000 -0.01099 0.05899 D121 1.64569 0.00013 -0.00716 0.00000 -0.00712 1.63858 D122 0.05775 -0.00128 -0.02631 0.00000 -0.02628 0.03147 D123 1.63716 -0.00084 -0.02176 0.00000 -0.02167 1.61549 D124 -0.04625 0.00131 0.02660 0.00000 0.02658 -0.01968 D125 -1.64555 0.00077 0.02291 0.00000 0.02283 -1.62272 D126 0.06075 -0.00227 -0.01135 0.00000 -0.01133 0.04942 D127 1.66022 -0.00159 -0.01101 0.00000 -0.01099 1.64923 D128 -0.07751 0.00237 0.01140 0.00000 0.01140 -0.06612 D129 -1.65932 0.00161 0.00697 0.00000 0.00691 -1.65241 D130 -1.78219 -0.00034 0.00413 0.00000 0.00405 -1.77814 D131 1.33347 -0.00081 0.02428 0.00000 0.02437 1.35784 D132 3.12561 -0.00265 -0.10984 0.00000 -0.10985 3.01576 D133 0.02029 -0.00197 -0.13816 0.00000 -0.13815 -0.11786 D134 -0.93688 -0.00251 -0.10711 0.00000 -0.10696 -1.04384 D135 2.10598 0.00426 0.00213 0.00000 0.00202 2.10799 D136 2.15453 -0.00371 -0.06792 0.00000 -0.06780 2.08673 D137 -1.08580 0.00306 0.04132 0.00000 0.04118 -1.04462 D138 -2.86111 -0.00202 0.01298 0.00000 0.01298 -2.84813 D139 0.26930 -0.00106 0.01255 0.00000 0.01255 0.28185 D140 3.10142 0.00075 -0.00278 0.00000 -0.00278 3.09863 D141 -0.02889 -0.00019 -0.00232 0.00000 -0.00232 -0.03120 D142 3.13237 0.00518 0.02380 0.00000 0.02407 -3.12675 D143 0.09350 -0.00205 -0.08892 0.00000 -0.08919 0.00431 Item Value Threshold Converged? Maximum Force 0.014687 0.000450 NO RMS Force 0.002185 0.000300 NO Maximum Displacement 0.298328 0.001800 NO RMS Displacement 0.043486 0.001200 NO Predicted change in Energy=-7.717659D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.405739 0.210531 2.678410 2 48 0 -1.899428 0.327987 -2.842818 3 48 0 2.400562 1.528789 -2.142427 4 48 0 1.229852 -2.819359 -1.941796 5 48 0 -3.883849 -1.174780 0.367199 6 48 0 -2.793246 2.931383 0.093427 7 48 0 0.924647 3.937438 0.743275 8 48 0 3.829702 0.980798 1.619095 9 48 0 2.849968 -2.780890 1.760655 10 48 0 -1.176233 -3.890382 1.111554 11 48 0 -0.798754 4.502267 -2.125751 12 48 0 -3.033369 -3.727991 -1.716222 13 48 0 5.070903 -1.440177 -0.374323 14 16 0 -1.088963 0.005152 5.526863 15 6 0 -2.936799 -0.560055 5.417485 16 6 0 -2.938846 0.709841 5.692879 17 6 0 -3.689915 1.952547 5.870839 18 6 0 -3.657187 -1.829135 5.141531 19 8 0 -3.308703 -2.264932 3.895575 20 8 0 -2.858731 3.046991 5.827887 21 1 0 -3.727434 -3.106266 3.565664 22 1 0 -3.363898 3.888786 5.908188 23 8 0 -4.443956 -2.371856 5.921916 24 8 0 -4.919188 2.000798 6.026213 25 34 0 -1.447782 5.242594 0.519021 26 34 0 1.859921 4.159930 -1.857534 27 34 0 1.591790 2.108335 2.596669 28 34 0 -2.862539 2.844451 -2.672988 29 34 0 0.703158 -0.392677 -3.021534 30 34 0 4.803893 1.173757 -0.971747 31 34 0 5.033315 -1.316499 2.400230 32 34 0 3.533755 -3.621317 -0.793300 33 34 0 0.378738 -2.472746 2.754959 34 34 0 -0.579980 -4.775288 -1.443006 35 34 0 -3.895584 -3.831469 0.992774 36 34 0 -2.949471 0.880733 1.807200 37 34 0 -4.004849 -1.322111 -2.397077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.720914 0.000000 3 Cd 5.731806 4.519113 0.000000 4 Cd 5.762091 4.528798 4.507461 0.000000 5 Cd 4.399777 4.062074 7.287066 5.846882 0.000000 6 Cd 4.448074 4.024688 5.825973 7.307426 4.257339 7 Cd 4.405055 5.819244 4.038217 7.277160 7.028360 8 Cd 4.433330 7.290936 4.061007 5.820683 8.106332 9 Cd 4.515584 7.308477 5.831753 4.041584 7.061558 10 Cd 4.457150 5.827066 7.262869 4.032280 3.906373 11 Cd 6.453946 4.376103 4.367777 7.599690 6.925422 12 Cd 6.459813 4.359587 7.572516 4.364808 3.403357 13 Cd 6.483643 7.602985 4.367112 4.371818 8.989320 14 S 2.936437 8.415024 8.562492 8.314784 5.985463 15 C 3.808228 8.372417 9.486989 8.753540 5.174957 16 C 3.969000 8.607224 9.516931 9.387308 5.727800 17 C 4.900208 9.042834 10.074022 10.392904 6.333075 18 C 4.560605 8.455337 10.051270 8.662403 4.824293 19 O 4.004574 7.356305 9.134851 7.414902 3.737468 20 O 4.897129 9.137525 9.669074 10.559287 6.978060 21 H 4.777240 7.496955 9.571749 7.415464 3.739690 22 H 5.719417 9.560548 10.178949 11.301504 7.524135 23 O 5.787595 9.517581 11.273690 9.707231 5.709781 24 O 5.897802 9.517193 10.978535 11.159470 6.571200 25 Se 5.574090 5.971541 5.973726 8.844231 6.865869 26 Se 6.426955 5.457771 2.701178 7.008178 8.148586 27 Se 2.756530 6.704197 4.842419 6.709011 6.762544 28 Se 6.450649 2.699818 5.450936 7.025742 5.141987 29 Se 5.838054 2.706427 2.710358 2.707771 5.756373 30 Se 6.433639 7.010759 2.696765 5.446076 9.098641 31 Se 5.656192 8.846287 5.971832 5.964739 9.147082 32 Se 6.500419 7.022606 5.443148 2.696322 7.896401 33 Se 2.796648 6.661025 6.639612 4.785817 5.055271 34 Se 6.471076 5.453791 7.008152 2.711077 5.211147 35 Se 5.599835 5.999790 8.843264 5.992175 2.729374 36 Se 2.771056 4.799040 6.681495 6.724016 2.678021 37 Se 6.408054 2.711883 7.015823 5.463618 2.770843 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.906044 0.000000 8 Cd 7.070777 4.236523 0.000000 9 Cd 8.200950 7.062425 3.889757 0.000000 10 Cd 7.084334 8.113205 7.003240 4.226417 0.000000 11 Cd 3.372006 3.394180 6.917169 9.025614 9.003288 12 Cd 6.905052 8.970720 8.966536 6.899227 3.386981 13 Cd 9.009671 6.881803 3.372746 3.359791 6.872994 14 S 6.402315 6.511545 6.357342 6.120582 5.888782 15 C 6.368385 7.548937 7.911228 7.196609 5.721164 16 C 6.025803 7.059924 7.904579 7.820355 6.727361 17 C 5.927952 7.178153 8.692885 9.059200 7.944130 18 C 6.992301 8.578533 8.738237 7.394540 5.161840 19 O 6.459389 8.144178 8.165411 6.538603 3.865268 20 O 5.735998 6.400009 8.168122 9.115690 8.555801 21 H 7.027256 8.900646 8.809286 6.828334 3.625758 22 H 5.920617 6.713442 8.865698 10.014926 9.397289 23 O 8.051116 9.769719 9.909993 8.407421 6.010285 24 O 6.370523 8.112362 9.849171 10.070715 8.536369 25 Se 2.707970 2.717010 6.872038 9.186327 9.156204 26 Se 5.193028 2.772806 5.106258 7.889643 9.101716 27 Se 5.115874 2.688079 2.689840 5.117269 6.771419 28 Se 2.768648 5.216154 8.165860 9.161572 7.907235 29 Se 5.742578 5.742190 5.761696 5.760355 5.731358 30 Se 7.870221 5.062389 2.774661 5.188745 8.108487 31 Se 9.198962 6.872445 2.708584 2.705643 6.844271 32 Se 9.151782 8.142683 5.204487 2.774270 5.087716 33 Se 6.808072 6.740575 5.012614 2.681524 2.669907 34 Se 8.164064 9.107981 7.871103 5.099570 2.768457 35 Se 6.910871 9.146190 9.123060 6.869922 2.722582 36 Se 2.677048 5.048185 6.782520 6.858800 5.137298 37 Se 5.075707 7.862862 9.100176 8.148821 5.187252 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.538054 0.000000 13 Cd 8.534226 8.527251 0.000000 14 S 8.880922 8.377311 8.651990 0.000000 15 C 9.332671 7.806082 9.921842 1.935438 0.000000 16 C 8.949495 8.637016 10.275680 1.986508 1.299415 17 C 8.877236 9.500687 11.281159 3.267356 2.661932 18 C 10.053391 7.143079 10.332255 3.179444 1.485151 19 O 9.399531 5.805912 9.440872 3.569541 2.315411 20 O 8.343960 10.141225 11.021850 3.532064 3.631157 21 H 9.942793 5.363449 9.783153 4.526450 3.246157 22 H 8.455797 10.782215 11.790406 4.517007 4.496153 23 O 11.194017 7.884796 11.447410 4.130643 2.410103 24 O 9.470472 9.814308 12.353505 4.347709 3.295206 25 Se 2.822080 9.379860 9.378206 7.255208 7.738401 26 Se 2.694010 9.283509 6.623557 8.971478 9.910231 27 Se 5.809205 8.605569 5.789901 4.493980 5.965352 28 Se 2.703152 6.643913 9.304913 8.856905 8.777923 29 Se 5.197946 5.175886 5.213653 8.743287 9.192081 30 Se 6.618184 9.273838 2.694598 8.850047 10.185613 31 Se 9.399764 9.371865 2.777562 7.000349 8.555627 32 Se 9.302617 6.632518 2.701062 8.629326 9.476986 33 Se 8.594104 5.762775 5.733674 3.997196 4.662641 34 Se 9.305215 2.681529 6.648122 8.467039 8.389823 35 Se 9.421609 2.844781 9.380039 6.569227 5.585650 36 Se 5.762741 5.801885 8.629720 4.250180 3.887183 37 Se 6.654024 2.682461 9.299180 8.547096 7.923941 16 17 18 19 20 16 C 0.000000 17 C 1.462906 0.000000 18 C 2.695625 3.851503 0.000000 19 O 3.495191 4.672699 1.365198 0.000000 20 O 2.342417 1.374962 4.988508 5.670346 0.000000 21 H 4.439548 5.559391 2.029620 0.996002 6.613234 22 H 3.214455 1.963849 5.776539 6.474712 0.985018 23 O 3.437247 4.389948 1.233918 2.325143 5.646741 24 O 2.387350 1.239993 4.128401 5.032865 2.319340 25 Se 7.038318 6.670347 8.732607 8.439614 5.915700 26 Se 9.588535 9.767342 10.737518 10.054441 9.086804 27 Se 5.662946 6.216177 7.037880 6.695330 5.579335 28 Se 8.634240 8.630007 9.140054 8.333719 8.503288 29 Se 9.508981 10.191833 9.365450 8.212598 10.140543 30 Se 10.226557 10.934911 10.861833 10.066262 10.414405 31 Se 8.860188 9.941153 9.127013 8.527887 9.647448 32 Se 10.135285 11.298678 9.494409 8.405033 11.365312 33 Se 5.455877 6.770957 4.732722 3.865413 7.098703 34 Se 9.304393 10.412866 7.842522 6.499867 10.920011 35 Se 6.605288 7.569191 4.612847 3.350332 8.471516 36 Se 3.889449 4.267342 4.354539 3.792831 4.568022 37 Se 8.409077 8.898371 7.563634 6.400860 9.383638 21 22 23 24 25 21 H 0.000000 22 H 7.385820 0.000000 23 O 2.569959 6.353137 0.000000 24 O 5.792813 2.448950 4.399639 0.000000 25 Se 9.175091 5.877706 9.805518 7.272487 0.000000 26 Se 10.650221 9.363132 11.955038 10.619399 4.214389 27 Se 7.511668 6.220531 8.219465 7.359767 4.835204 28 Se 8.664863 8.659018 10.177579 8.978734 4.235746 29 Se 8.389570 10.705690 10.506914 10.917931 6.994165 30 Se 10.568360 11.018970 12.067174 12.008070 7.606659 31 Se 9.017329 10.483985 10.165369 11.099754 9.410912 32 Se 8.484734 12.202017 10.502341 12.229726 10.252161 33 Se 4.233112 8.026162 5.770457 7.666924 8.237844 34 Se 6.146453 11.698566 8.657302 10.978766 10.245027 35 Se 2.678424 9.167678 5.169877 7.771655 9.410356 36 Se 4.426464 5.102768 5.453780 4.788988 4.789604 37 Se 6.230124 9.825564 8.396454 9.101075 7.624799 26 27 28 29 30 26 Se 0.000000 27 Se 4.911300 0.000000 28 Se 4.969616 6.939179 0.000000 29 Se 4.839341 6.213608 4.828528 0.000000 30 Se 4.285886 4.891282 8.028676 4.844726 0.000000 31 Se 7.628254 4.859235 10.266234 6.999945 4.198123 32 Se 8.030075 6.934841 9.287194 4.837501 4.963651 33 Se 8.213488 4.741609 8.260816 6.148155 6.838664 34 Se 9.271627 8.271627 8.048811 4.831715 8.037370 35 Se 10.252441 8.244090 7.685890 7.006311 10.227050 36 Se 6.878492 4.770043 4.892426 6.187078 8.241545 37 Se 8.046080 8.247898 4.329115 4.839331 9.265790 31 32 33 34 35 31 Se 0.000000 32 Se 4.214202 0.000000 33 Se 4.809140 4.885027 0.000000 34 Se 7.631695 4.321641 4.883006 0.000000 35 Se 9.382497 7.643907 4.818844 4.221025 0.000000 36 Se 8.300866 8.310431 4.818822 6.940382 4.874758 37 Se 10.232429 8.042947 6.861726 4.956250 4.218994 36 37 36 Se 0.000000 37 Se 4.862334 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.576636 0.087041 2.480339 2 48 0 -1.464459 1.017071 -3.094217 3 48 0 2.866135 1.475893 -1.886814 4 48 0 1.085933 -2.643055 -2.313839 5 48 0 -3.958121 -0.504564 -0.271679 6 48 0 -2.283064 3.396412 0.046919 7 48 0 1.452254 3.756752 1.130771 8 48 0 3.811003 0.320465 1.889956 9 48 0 2.306770 -3.244489 1.491715 10 48 0 -1.746702 -3.660214 0.369602 11 48 0 0.128283 4.877600 -1.786635 12 48 0 -3.262764 -2.919199 -2.567079 13 48 0 4.900381 -2.032568 -0.266871 14 16 0 -1.570654 -0.316476 5.213791 15 6 0 -3.458176 -0.582461 4.878483 16 6 0 -3.311312 0.636521 5.303915 17 6 0 -3.895936 1.951813 5.565288 18 6 0 -4.316384 -1.691960 4.390460 19 8 0 -3.906033 -2.039531 3.135640 20 8 0 -2.920226 2.907092 5.726379 21 1 0 -4.401930 -2.768214 2.671822 22 1 0 -3.308567 3.801815 5.863937 23 8 0 -5.247099 -2.190465 5.029063 24 8 0 -5.115849 2.167461 5.619043 25 34 0 -0.679211 5.420184 0.862458 26 34 0 2.671471 4.112727 -1.334030 27 34 0 1.663843 1.660672 2.800336 28 34 0 -2.079390 3.617013 -2.705401 29 34 0 1.016599 -0.063443 -3.134092 30 34 0 5.063406 0.640498 -0.565203 31 34 0 4.595733 -2.201852 2.488739 32 34 0 3.125209 -3.900387 -1.076655 33 34 0 -0.186208 -2.676321 2.299685 34 34 0 -1.020617 -4.346602 -2.212263 35 34 0 -4.404532 -3.180749 0.025360 36 34 0 -2.898967 1.221306 1.480852 37 34 0 -3.814018 -0.335780 -3.033620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148306 0.0145166 0.0117757 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4079.4245113346 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14610 LenP2D= 38450. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39508901 A.U. after 12 cycles Convg = 0.9895D-08 -V/T = 2.1787 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14610 LenP2D= 38450. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000218436 -0.001624024 -0.000669387 2 48 0.000397616 -0.000101518 0.000087933 3 48 -0.000245157 -0.000226507 0.000037205 4 48 0.000060403 0.000439832 -0.000048191 5 48 0.000148167 -0.000534418 0.000300829 6 48 0.000176009 0.000614465 0.000079971 7 48 -0.000672423 0.000298542 0.000272374 8 48 -0.000518086 0.000444053 0.000196001 9 48 -0.000785875 0.000022196 0.000132180 10 48 0.000450210 0.000099042 -0.000466649 11 48 0.000030540 -0.000624004 0.001031067 12 48 0.000535219 0.000423200 -0.000324543 13 48 -0.000134992 -0.000098049 -0.002174462 14 16 -0.002596731 0.003104490 -0.000783945 15 6 -0.001999962 -0.002709645 0.003710292 16 6 0.001788884 -0.003327741 -0.000698361 17 6 0.000510938 0.001791970 -0.000474568 18 6 -0.001336639 0.002311712 -0.002056089 19 8 0.002028157 -0.002989589 -0.001398479 20 8 -0.000797634 -0.000742462 0.000433970 21 1 -0.000959603 0.003588220 0.001610843 22 1 0.000338707 0.000258858 0.000241028 23 8 0.000686197 0.000329747 0.000398218 24 8 0.001500547 -0.000790080 -0.000363153 25 34 0.000410567 -0.000440891 -0.001651415 26 34 -0.000084850 0.000403686 0.000147543 27 34 0.000412336 0.000283459 0.000226397 28 34 -0.000248769 0.000351155 0.000217934 29 34 0.000014232 -0.000176453 -0.000681813 30 34 0.000361467 0.000273770 0.000060651 31 34 0.000658855 -0.000085243 0.001562928 32 34 0.000039677 -0.000466325 0.000279155 33 34 0.000500722 0.000214142 0.000264836 34 34 -0.000092145 -0.000620425 0.000336576 35 34 0.000118517 0.000398198 -0.000264136 36 34 -0.000406628 -0.000184608 0.000219211 37 34 -0.000506911 0.000091245 0.000208047 ------------------------------------------------------------------- Cartesian Forces: Max 0.003710292 RMS 0.001088248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009388124 RMS 0.001027974 Search for a local minimum. Step number 23 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 22 21 23 ITU= 0 -1 0 0 -1 0 -1 0 -1 1 1 1 1 0 1 1 1 1 1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.00234 0.00339 0.00656 0.00939 Eigenvalues --- 0.00977 0.00993 0.01110 0.01336 0.01386 Eigenvalues --- 0.01424 0.01694 0.01789 0.01813 0.01882 Eigenvalues --- 0.01994 0.02038 0.02691 0.02734 0.02859 Eigenvalues --- 0.03275 0.03812 0.03979 0.04075 0.04619 Eigenvalues --- 0.04760 0.04918 0.05101 0.06312 0.06632 Eigenvalues --- 0.06847 0.07049 0.07134 0.07351 0.07548 Eigenvalues --- 0.07645 0.07699 0.07747 0.07971 0.08064 Eigenvalues --- 0.08103 0.08688 0.08833 0.08962 0.08998 Eigenvalues --- 0.09022 0.09069 0.09140 0.09171 0.09191 Eigenvalues --- 0.09429 0.09531 0.09597 0.09610 0.09788 Eigenvalues --- 0.09934 0.09994 0.10051 0.10167 0.10482 Eigenvalues --- 0.10616 0.10901 0.10997 0.11049 0.11072 Eigenvalues --- 0.11180 0.11589 0.11675 0.11841 0.11971 Eigenvalues --- 0.12603 0.12929 0.13036 0.13525 0.14083 Eigenvalues --- 0.14680 0.15148 0.15757 0.15785 0.15975 Eigenvalues --- 0.16443 0.17211 0.18109 0.18237 0.18320 Eigenvalues --- 0.19353 0.19648 0.19808 0.22340 0.23186 Eigenvalues --- 0.24781 0.24959 0.25152 0.27046 0.29387 Eigenvalues --- 0.29764 0.36590 0.40619 0.42327 0.53819 Eigenvalues --- 0.54856 0.64326 0.67037 0.79977 0.81313 RFO step: Lambda=-2.65805383D-03 EMin= 2.12354801D-03 Quartic linear search produced a step of 0.00254. Iteration 1 RMS(Cart)= 0.10145984 RMS(Int)= 0.00624711 Iteration 2 RMS(Cart)= 0.00915985 RMS(Int)= 0.00030873 Iteration 3 RMS(Cart)= 0.00013060 RMS(Int)= 0.00029748 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00029748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.54906 0.00074 -0.00003 0.01754 0.01751 5.56657 R2 5.20909 0.00050 0.00000 0.01136 0.01137 5.22045 R3 5.28490 -0.00002 -0.00002 -0.01012 -0.01011 5.27478 R4 5.23654 0.00001 -0.00001 0.00048 0.00045 5.23699 R5 5.10192 0.00004 -0.00001 -0.00037 -0.00039 5.10153 R6 5.11441 0.00004 -0.00001 0.00327 0.00324 5.11765 R7 5.12472 -0.00004 -0.00001 0.00073 0.00071 5.12543 R8 5.10449 -0.00001 -0.00002 -0.00146 -0.00147 5.10302 R9 5.12183 0.00009 -0.00001 0.00492 0.00490 5.12674 R10 5.09615 0.00010 -0.00002 -0.00078 -0.00080 5.09535 R11 5.11695 0.00008 -0.00001 0.00370 0.00367 5.12062 R12 5.09531 -0.00002 -0.00001 -0.00027 -0.00028 5.09503 R13 5.12319 0.00003 -0.00001 0.00193 0.00193 5.12512 R14 5.15777 -0.00037 0.00000 -0.01080 -0.01079 5.14698 R15 5.06073 0.00018 -0.00003 -0.00963 -0.00966 5.05107 R16 5.23613 0.00013 -0.00004 -0.00429 -0.00433 5.23180 R17 5.11732 -0.00043 0.00001 -0.00374 -0.00369 5.11363 R18 5.23199 -0.00073 -0.00003 -0.00590 -0.00591 5.22607 R19 5.05889 0.00021 0.00000 0.00284 0.00285 5.06174 R20 5.13440 -0.00027 0.00001 -0.00511 -0.00507 5.12933 R21 5.23984 -0.00056 -0.00002 -0.00378 -0.00378 5.23606 R22 5.07973 0.00031 0.00002 0.00574 0.00576 5.08550 R23 5.08306 -0.00001 0.00000 0.00160 0.00158 5.08464 R24 5.24335 0.00117 -0.00003 0.01331 0.01325 5.25660 R25 5.11848 0.00058 0.00001 0.00438 0.00432 5.12280 R26 5.11292 0.00069 0.00001 0.00568 0.00565 5.11858 R27 5.24261 0.00117 -0.00003 0.00860 0.00855 5.25116 R28 5.06735 -0.00005 -0.00002 -0.00624 -0.00627 5.06107 R29 5.04539 -0.00013 -0.00003 -0.00755 -0.00757 5.03782 R30 5.23163 -0.00020 -0.00003 -0.00491 -0.00493 5.22670 R31 5.14493 0.00008 0.00001 -0.00182 -0.00180 5.14313 R32 5.09094 -0.00028 0.00001 -0.00109 -0.00111 5.08983 R33 5.10822 -0.00026 0.00000 -0.00140 -0.00143 5.10679 R34 5.06736 -0.00011 0.00001 -0.00138 -0.00136 5.06599 R35 5.06912 -0.00010 0.00001 -0.00243 -0.00242 5.06670 R36 5.09205 -0.00018 0.00001 -0.00015 -0.00008 5.09197 R37 5.10427 -0.00024 0.00001 -0.00084 -0.00077 5.10349 R38 3.65745 -0.00110 0.00000 0.01398 0.01398 3.67143 R39 2.45554 -0.00292 -0.00004 -0.01709 -0.01713 2.43841 R40 2.80653 -0.00271 -0.00001 -0.01040 -0.01041 2.79612 R41 2.76449 -0.00037 0.00001 0.00283 0.00284 2.76733 R42 2.59830 -0.00068 0.00000 -0.00045 -0.00045 2.59785 R43 2.34325 -0.00156 0.00000 -0.00161 -0.00161 2.34164 R44 2.57985 -0.00012 0.00001 0.00292 0.00293 2.58278 R45 2.33177 -0.00033 -0.00001 -0.00325 -0.00326 2.32850 R46 1.88217 -0.00316 -0.00001 -0.00919 -0.00920 1.87297 R47 1.86142 0.00007 0.00000 0.00104 0.00104 1.86245 A1 1.81886 -0.00048 0.00002 0.00280 0.00281 1.82166 A2 1.54240 0.00067 -0.00001 -0.00376 -0.00374 1.53866 A3 1.67932 -0.00014 -0.00002 -0.00579 -0.00579 1.67353 A4 2.04666 -0.00015 0.00000 -0.00174 -0.00172 2.04494 A5 2.08216 -0.00022 0.00000 -0.00462 -0.00468 2.07748 A6 2.09226 0.00037 0.00001 0.00933 0.00935 2.10162 A7 2.20855 0.00023 0.00000 0.00309 0.00305 2.21160 A8 1.85444 -0.00033 0.00000 -0.00486 -0.00482 1.84961 A9 2.20857 0.00010 0.00000 0.00214 0.00214 2.21071 A10 2.21357 0.00009 0.00000 0.00357 0.00354 2.21711 A11 1.83467 -0.00026 0.00000 -0.00507 -0.00503 1.82964 A12 2.22131 0.00019 0.00000 0.00270 0.00266 2.22397 A13 2.21756 0.00023 0.00000 0.00345 0.00340 2.22096 A14 2.20195 0.00005 0.00000 0.00208 0.00208 2.20403 A15 1.85195 -0.00028 0.00000 -0.00555 -0.00550 1.84645 A16 2.24640 0.00021 -0.00001 0.00321 0.00321 2.24960 A17 1.74844 -0.00024 0.00000 -0.00273 -0.00273 1.74571 A18 2.20494 0.00003 0.00001 0.00128 0.00127 2.20621 A19 1.76835 -0.00065 -0.00001 -0.01298 -0.01291 1.75544 A20 2.19218 0.00065 -0.00001 0.00993 0.00983 2.20201 A21 2.23210 -0.00002 0.00001 0.00019 0.00020 2.23229 A22 1.75032 -0.00086 -0.00001 -0.01557 -0.01550 1.73483 A23 2.21490 0.00098 0.00000 0.01242 0.01229 2.22719 A24 2.23649 -0.00007 0.00001 0.00049 0.00051 2.23700 A25 2.21720 -0.00015 0.00001 -0.00075 -0.00072 2.21648 A26 2.24009 -0.00051 0.00000 0.00039 0.00042 2.24050 A27 1.74391 0.00065 -0.00002 0.00178 0.00170 1.74561 A28 1.75451 0.00065 -0.00001 0.00582 0.00576 1.76026 A29 2.20661 -0.00049 0.00000 0.00177 0.00177 2.20838 A30 2.21844 -0.00009 0.00001 -0.00148 -0.00151 2.21693 A31 2.22971 0.00036 0.00001 0.00548 0.00549 2.23520 A32 2.21065 -0.00036 -0.00001 -0.00145 -0.00148 2.20917 A33 1.75359 0.00006 -0.00001 -0.00289 -0.00287 1.75072 A34 2.34017 0.00029 -0.00002 0.00641 0.00631 2.34647 A35 2.35675 0.00079 -0.00002 0.01018 0.01017 2.36692 A36 2.33582 0.00096 -0.00003 0.01128 0.01090 2.34672 A37 1.75966 0.00275 -0.00001 0.01669 0.01668 1.77635 A38 1.27043 -0.00939 0.00002 -0.02999 -0.03262 1.23781 A39 2.37915 0.00760 -0.00001 0.02152 0.01878 2.39793 A40 2.63358 0.00179 -0.00002 0.00763 0.00502 2.63861 A41 2.59977 0.00315 -0.00006 0.00079 0.00074 2.60051 A42 1.94121 0.00037 0.00000 0.00091 0.00063 1.94185 A43 2.16189 -0.00105 0.00000 -0.00217 -0.00244 2.15944 A44 2.18002 0.00068 0.00000 0.00172 0.00144 2.18146 A45 1.89498 0.00055 0.00005 0.01870 0.01871 1.91369 A46 2.17440 -0.00100 -0.00003 -0.01590 -0.01597 2.15843 A47 2.21375 0.00045 -0.00001 -0.00265 -0.00270 2.21105 A48 2.05402 -0.00296 -0.00004 -0.03949 -0.03953 2.01449 A49 1.94730 0.00076 0.00000 0.00479 0.00479 1.95209 A50 1.60763 -0.00014 0.00001 0.00399 0.00386 1.61149 A51 1.65919 0.00024 0.00000 0.00234 0.00232 1.66151 A52 1.88683 -0.00014 0.00001 -0.00560 -0.00560 1.88123 A53 1.33944 -0.00028 0.00000 -0.00728 -0.00725 1.33219 A54 1.88501 -0.00019 0.00000 -0.00028 -0.00030 1.88471 A55 1.90189 0.00014 0.00000 -0.00276 -0.00281 1.89909 A56 1.81434 0.00003 -0.00002 -0.00270 -0.00272 1.81161 A57 1.65408 0.00030 0.00000 0.00238 0.00236 1.65644 A58 1.88811 -0.00029 0.00001 -0.00548 -0.00547 1.88264 A59 1.32777 -0.00040 0.00000 -0.00913 -0.00909 1.31868 A60 1.97365 -0.00023 0.00000 -0.00583 -0.00584 1.96781 A61 1.98161 0.00002 0.00000 -0.00248 -0.00250 1.97911 A62 1.96512 -0.00013 0.00000 -0.00385 -0.00389 1.96123 A63 1.67257 0.00006 0.00000 0.00007 0.00010 1.67267 A64 1.88837 -0.00064 0.00001 -0.00721 -0.00735 1.88102 A65 1.32875 0.00033 0.00000 0.01539 0.01530 1.34405 A66 1.60309 -0.00005 0.00001 -0.00696 -0.00697 1.59613 A67 1.66234 0.00004 0.00000 0.00122 0.00124 1.66358 A68 1.88826 -0.00063 0.00002 -0.00708 -0.00724 1.88103 A69 1.32105 0.00030 -0.00001 0.01177 0.01166 1.33271 A70 1.93758 0.00018 0.00001 -0.00138 -0.00144 1.93614 A71 1.90628 -0.00002 0.00000 -0.00517 -0.00518 1.90110 A72 1.82087 -0.00024 -0.00001 -0.00111 -0.00110 1.81977 A73 1.65383 -0.00009 0.00000 -0.00062 -0.00062 1.65321 A74 1.88626 -0.00051 0.00001 -0.00699 -0.00699 1.87927 A75 1.34090 -0.00012 -0.00001 -0.00186 -0.00186 1.33904 A76 1.59757 0.00028 0.00001 0.00349 0.00350 1.60107 A77 1.87937 -0.00040 0.00000 -0.00816 -0.00816 1.87121 A78 1.91024 0.00013 0.00001 0.00312 0.00309 1.91333 A79 1.83805 -0.00011 -0.00001 -0.00126 -0.00126 1.83679 A80 1.66867 0.00008 0.00000 0.00095 0.00095 1.66962 A81 1.88208 -0.00051 0.00001 -0.00657 -0.00655 1.87553 A82 1.34761 0.00015 -0.00001 -0.00164 -0.00162 1.34599 D1 2.66292 -0.00305 -0.00006 -0.06775 -0.06784 2.59508 D2 -1.56519 -0.00306 -0.00006 -0.07029 -0.07036 -1.63555 D3 0.52714 -0.00262 -0.00005 -0.06148 -0.06150 0.46564 D4 -2.25511 0.00041 -0.00001 -0.00161 -0.00163 -2.25674 D5 2.06767 0.00040 0.00002 0.00305 0.00307 2.07074 D6 2.35954 -0.00008 0.00000 0.00179 0.00174 2.36128 D7 0.39913 -0.00008 0.00002 0.00644 0.00644 0.40557 D8 -0.41067 -0.00017 -0.00002 -0.00879 -0.00883 -0.41949 D9 -2.37107 -0.00017 0.00000 -0.00413 -0.00413 -2.37520 D10 -2.23644 0.00027 -0.00004 -0.00914 -0.00918 -2.24562 D11 2.04832 0.00047 -0.00003 -0.00403 -0.00406 2.04426 D12 -0.40088 0.00007 -0.00002 -0.00815 -0.00816 -0.40903 D13 -2.39930 0.00027 -0.00001 -0.00304 -0.00304 -2.40234 D14 2.36709 0.00003 -0.00001 -0.00062 -0.00059 2.36650 D15 0.36867 0.00023 0.00000 0.00449 0.00453 0.37320 D16 -1.95366 -0.00065 0.00002 0.00423 0.00428 -1.94939 D17 2.34010 -0.00038 0.00003 0.00844 0.00850 2.34860 D18 2.40719 0.00007 0.00001 0.00608 0.00609 2.41328 D19 0.41776 0.00035 0.00002 0.01029 0.01032 0.42808 D20 -0.35321 0.00009 -0.00001 -0.00230 -0.00232 -0.35553 D21 -2.34263 0.00037 0.00001 0.00191 0.00191 -2.34073 D22 -1.57172 0.00007 -0.00001 -0.00488 -0.00487 -1.57660 D23 -0.22967 -0.00025 -0.00001 -0.01378 -0.01374 -0.24342 D24 1.41444 0.00002 -0.00001 -0.00238 -0.00238 1.41207 D25 2.75649 -0.00030 -0.00001 -0.01129 -0.01125 2.74525 D26 0.36204 0.00014 0.00001 0.01024 0.01023 0.37227 D27 2.62884 -0.00023 0.00001 -0.00291 -0.00287 2.62598 D28 -2.59350 0.00024 0.00001 0.00781 0.00778 -2.58571 D29 -0.32670 -0.00014 0.00001 -0.00534 -0.00531 -0.33201 D30 -1.44056 0.00013 0.00001 -0.00088 -0.00087 -1.44143 D31 -2.80791 -0.00003 0.00001 0.00077 0.00077 -2.80715 D32 1.54560 0.00010 0.00000 0.00173 0.00173 1.54733 D33 0.17825 -0.00007 0.00001 0.00338 0.00337 0.18162 D34 1.54971 -0.00008 0.00001 0.00558 0.00559 1.55530 D35 0.19377 0.00014 0.00001 0.01261 0.01259 0.20637 D36 -1.42451 -0.00015 0.00001 -0.00181 -0.00180 -1.42631 D37 -2.78045 0.00008 0.00000 0.00522 0.00521 -2.77524 D38 -0.34162 -0.00005 -0.00001 -0.00957 -0.00958 -0.35120 D39 -2.61675 0.00024 -0.00001 0.00274 0.00266 -2.61410 D40 2.59647 -0.00002 0.00000 -0.00125 -0.00123 2.59524 D41 0.32134 0.00027 0.00000 0.01106 0.01101 0.33235 D42 1.43763 -0.00013 -0.00001 0.00109 0.00103 1.43865 D43 2.78656 0.00021 0.00000 0.01710 0.01690 2.80346 D44 -1.53561 -0.00018 -0.00001 -0.00645 -0.00650 -1.54211 D45 -0.18668 0.00017 -0.00001 0.00956 0.00937 -0.17731 D46 -2.61384 0.00023 0.00000 0.00636 0.00638 -2.60747 D47 -0.34277 -0.00019 0.00000 -0.00772 -0.00765 -0.35041 D48 0.34063 0.00025 -0.00001 0.00565 0.00565 0.34627 D49 2.61170 -0.00017 -0.00001 -0.00843 -0.00838 2.60333 D50 1.56144 -0.00001 0.00000 -0.00283 -0.00279 1.55865 D51 0.22384 -0.00033 0.00001 -0.01549 -0.01530 0.20855 D52 -1.42317 -0.00005 0.00001 -0.00273 -0.00267 -1.42585 D53 -2.76078 -0.00037 0.00002 -0.01539 -0.01518 -2.77596 D54 -1.55918 0.00003 0.00000 -0.00157 -0.00159 -1.56078 D55 -0.20341 -0.00013 -0.00001 -0.00382 -0.00384 -0.20725 D56 1.42726 0.00009 -0.00001 -0.00150 -0.00155 1.42571 D57 2.78303 -0.00007 -0.00002 -0.00375 -0.00379 2.77924 D58 -1.07356 -0.00001 0.00000 -0.00015 -0.00013 -1.07370 D59 1.65348 -0.00003 -0.00001 0.00393 0.00392 1.65740 D60 0.84502 -0.00029 0.00000 -0.00170 -0.00172 0.84330 D61 2.88215 -0.00038 0.00000 -0.00255 -0.00258 2.87957 D62 -1.78205 -0.00024 0.00001 -0.00613 -0.00613 -1.78818 D63 0.25508 -0.00033 0.00001 -0.00698 -0.00698 0.24809 D64 -2.25089 0.00029 0.00000 0.00382 0.00382 -2.24707 D65 -0.38242 -0.00024 0.00002 -0.00317 -0.00316 -0.38558 D66 0.48990 0.00034 -0.00001 0.00843 0.00841 0.49831 D67 2.35837 -0.00020 0.00001 0.00144 0.00143 2.35980 D68 -1.65459 -0.00096 0.00000 -0.01567 -0.01569 -1.67028 D69 1.06835 -0.00109 -0.00001 -0.02305 -0.02310 1.04525 D70 2.24739 -0.00026 0.00000 -0.00621 -0.00622 2.24117 D71 0.36993 0.00011 -0.00001 0.00008 0.00007 0.37000 D72 -0.46204 -0.00035 0.00001 -0.00178 -0.00179 -0.46384 D73 -2.33951 0.00002 0.00000 0.00451 0.00450 -2.33501 D74 -0.87247 0.00013 0.00000 0.00557 0.00564 -0.86683 D75 -2.88845 0.00059 0.00000 0.01423 0.01431 -2.87414 D76 1.73962 -0.00011 -0.00002 -0.00573 -0.00571 1.73391 D77 -0.27635 0.00035 -0.00001 0.00292 0.00296 -0.27340 D78 1.65437 0.00098 0.00000 0.01445 0.01446 1.66883 D79 -1.08770 0.00097 0.00001 0.02208 0.02214 -1.06557 D80 -2.25334 -0.00003 0.00000 0.00537 0.00540 -2.24794 D81 -0.37818 -0.00023 0.00002 -0.00104 -0.00102 -0.37920 D82 0.48167 0.00032 -0.00001 0.00144 0.00148 0.48315 D83 2.35683 0.00012 0.00000 -0.00497 -0.00494 2.35189 D84 0.87893 -0.00028 0.00001 -0.00636 -0.00640 0.87253 D85 2.89749 -0.00019 -0.00001 -0.01091 -0.01102 2.88648 D86 -1.75445 -0.00023 0.00003 0.00550 0.00551 -1.74894 D87 0.26412 -0.00014 0.00001 0.00095 0.00089 0.26501 D88 1.74951 -0.00013 -0.00003 -0.00259 -0.00265 1.74686 D89 -0.25713 0.00001 -0.00001 0.00026 0.00024 -0.25689 D90 -0.88068 -0.00028 0.00000 -0.00724 -0.00724 -0.88792 D91 -2.88732 -0.00014 0.00001 -0.00439 -0.00434 -2.89166 D92 -0.49163 -0.00004 0.00001 -0.00286 -0.00279 -0.49442 D93 -2.36513 0.00062 0.00000 0.00412 0.00428 -2.36084 D94 2.24972 -0.00014 0.00000 0.00064 0.00068 2.25041 D95 0.37623 0.00052 -0.00002 0.00762 0.00775 0.38398 D96 1.06668 0.00070 -0.00002 0.00472 0.00471 1.07139 D97 -1.66711 0.00067 0.00000 0.00152 0.00154 -1.66557 D98 1.66770 -0.00054 0.00001 0.00412 0.00414 1.67184 D99 -1.02241 -0.00072 0.00002 -0.00799 -0.00801 -1.03042 D100 -2.24674 0.00006 0.00000 -0.00145 -0.00151 -2.24825 D101 -0.37115 -0.00060 0.00002 -0.00885 -0.00903 -0.38018 D102 0.43906 0.00009 -0.00001 0.01199 0.01193 0.45099 D103 2.31465 -0.00057 0.00001 0.00459 0.00441 2.31906 D104 0.84338 0.00034 0.00000 0.01220 0.01223 0.85561 D105 2.89457 0.00027 0.00000 0.00481 0.00482 2.89940 D106 -1.73030 -0.00001 0.00001 -0.00515 -0.00509 -1.73539 D107 0.32090 -0.00008 0.00001 -0.01254 -0.01250 0.30840 D108 1.75980 0.00018 -0.00001 0.00322 0.00322 1.76302 D109 -0.31284 0.00011 -0.00001 0.00792 0.00796 -0.30488 D110 -0.85212 0.00000 0.00001 0.00082 0.00082 -0.85130 D111 -2.92475 -0.00007 0.00001 0.00552 0.00556 -2.91920 D112 -0.45028 -0.00025 0.00001 -0.00549 -0.00550 -0.45578 D113 -2.32604 0.00025 -0.00001 0.00159 0.00157 -2.32448 D114 2.26648 -0.00024 0.00000 -0.00388 -0.00390 2.26258 D115 0.39072 0.00026 -0.00002 0.00320 0.00316 0.39388 D116 1.05684 -0.00010 0.00000 -0.00155 -0.00154 1.05530 D117 -1.66641 -0.00035 0.00000 -0.00550 -0.00548 -1.67189 D118 -0.04268 -0.00028 -0.00002 -0.01820 -0.01823 -0.06090 D119 -1.63186 -0.00048 -0.00001 -0.01966 -0.01972 -1.65158 D120 0.05899 0.00032 0.00002 0.01871 0.01872 0.07771 D121 1.63858 0.00058 0.00001 0.01965 0.01970 1.65828 D122 0.03147 -0.00011 0.00004 0.00126 0.00130 0.03278 D123 1.61549 -0.00013 0.00003 0.00160 0.00166 1.61715 D124 -0.01968 0.00021 -0.00004 -0.00106 -0.00109 -0.02077 D125 -1.62272 -0.00004 -0.00004 -0.00299 -0.00303 -1.62575 D126 0.04942 -0.00090 0.00002 -0.04399 -0.04404 0.00539 D127 1.64923 -0.00058 0.00002 -0.03725 -0.03740 1.61183 D128 -0.06612 0.00098 -0.00002 0.04676 0.04679 -0.01933 D129 -1.65241 0.00068 -0.00001 0.03985 0.03997 -1.61244 D130 -1.77814 -0.00194 -0.00001 0.07869 0.07854 -1.69960 D131 1.35784 -0.00248 -0.00004 -0.03096 -0.03086 1.32697 D132 3.01576 -0.00114 0.00017 -0.09230 -0.09125 2.92451 D133 -0.11786 -0.00040 0.00022 0.06332 0.06267 -0.05519 D134 -1.04384 0.00023 0.00017 0.21838 0.21877 -0.82507 D135 2.10799 0.00076 0.00000 0.20444 0.20470 2.31270 D136 2.08673 -0.00084 0.00011 0.00300 0.00284 2.08957 D137 -1.04462 -0.00032 -0.00007 -0.01094 -0.01123 -1.05585 D138 -2.84813 -0.00134 -0.00002 -0.15092 -0.15091 -2.99904 D139 0.28185 -0.00046 -0.00002 -0.10899 -0.10904 0.17281 D140 3.09863 0.00066 0.00000 0.03740 0.03743 3.13606 D141 -0.03120 -0.00021 0.00000 -0.00503 -0.00505 -0.03625 D142 -3.12675 0.00193 -0.00004 0.08876 0.08868 -3.03807 D143 0.00431 0.00137 0.00014 0.10300 0.10319 0.10750 Item Value Threshold Converged? Maximum Force 0.009388 0.000450 NO RMS Force 0.001028 0.000300 NO Maximum Displacement 0.732382 0.001800 NO RMS Displacement 0.105010 0.001200 NO Predicted change in Energy=-1.593548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.424707 0.153577 2.696175 2 48 0 -1.914461 0.315019 -2.822252 3 48 0 2.361892 1.570897 -2.107079 4 48 0 1.260911 -2.795339 -1.958051 5 48 0 -3.871192 -1.244907 0.377879 6 48 0 -2.851723 2.876638 0.139657 7 48 0 0.854267 3.929598 0.806475 8 48 0 3.800194 1.007502 1.654222 9 48 0 2.879631 -2.760872 1.751110 10 48 0 -1.120152 -3.928131 1.089526 11 48 0 -0.878423 4.483967 -2.038642 12 48 0 -2.979393 -3.756800 -1.729065 13 48 0 5.084914 -1.377723 -0.416634 14 16 0 -1.122507 -0.104787 5.546348 15 6 0 -3.004158 -0.579326 5.452484 16 6 0 -2.899132 0.689442 5.662717 17 6 0 -3.529738 2.010244 5.710797 18 6 0 -3.810305 -1.777848 5.131524 19 8 0 -3.347866 -2.347385 3.978364 20 8 0 -2.594665 3.003066 5.883456 21 1 0 -3.884787 -3.105654 3.633275 22 1 0 -3.009493 3.896624 5.912028 23 8 0 -4.747894 -2.176200 5.824732 24 8 0 -4.753433 2.191451 5.638653 25 34 0 -1.529763 5.201763 0.550429 26 34 0 1.787315 4.190274 -1.789452 27 34 0 1.544954 2.089937 2.645162 28 34 0 -2.919679 2.812668 -2.624286 29 34 0 0.698679 -0.367415 -3.021833 30 34 0 4.771500 1.246595 -0.941370 31 34 0 5.045945 -1.276730 2.415272 32 34 0 3.572144 -3.579630 -0.812434 33 34 0 0.407869 -2.510088 2.751253 34 34 0 -0.516955 -4.784500 -1.470300 35 34 0 -3.838914 -3.903898 0.967011 36 34 0 -2.976810 0.808276 1.836976 37 34 0 -3.998304 -1.365123 -2.385139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.718257 0.000000 3 Cd 5.731071 4.513967 0.000000 4 Cd 5.761878 4.528151 4.505373 0.000000 5 Cd 4.382752 4.062389 7.277026 5.847981 0.000000 6 Cd 4.454352 4.026569 5.825339 7.313376 4.252434 7 Cd 4.411924 5.822258 4.040445 7.282358 7.020623 8 Cd 4.434483 7.292162 4.066142 5.827356 8.096453 9 Cd 4.506197 7.304797 5.823907 4.047137 7.053901 10 Cd 4.441318 5.825569 7.251361 4.029939 3.908241 11 Cd 6.432466 4.366640 4.357787 7.587591 6.900452 12 Cd 6.434300 4.348431 7.553581 4.353966 3.397664 13 Cd 6.510790 7.592339 4.355090 4.359885 8.992258 14 S 2.945702 8.416466 8.574608 8.320803 5.963909 15 C 3.845511 8.393959 9.516562 8.832755 5.190989 16 C 3.900039 8.550115 9.424705 9.355521 5.711053 17 C 4.709179 8.848493 9.799158 10.239881 6.257205 18 C 4.596042 8.440194 10.085013 8.775796 4.783814 19 O 4.055081 7.442542 9.218833 7.528779 3.801686 20 O 4.794483 9.136609 9.511425 10.486954 7.070091 21 H 4.844884 7.566837 9.687249 7.605092 3.749689 22 H 5.570747 9.503401 9.928084 11.178410 7.602939 23 O 5.822859 9.434239 11.291742 9.851944 5.595009 24 O 5.616847 9.119632 10.536095 10.897262 6.345286 25 Se 5.595494 5.950062 5.948993 8.833684 6.860876 26 Se 6.427193 5.457786 2.700400 7.007447 8.139854 27 Se 2.762545 6.708987 4.849803 6.718347 6.752511 28 Se 6.450035 2.699612 5.450183 7.026446 5.136370 29 Se 5.850559 2.708144 2.712953 2.709714 5.762963 30 Se 6.436380 7.007683 2.696342 5.449322 9.090881 31 Se 5.661512 8.855087 5.980366 5.979850 9.146983 32 Se 6.497845 7.022143 5.446902 2.696173 7.891198 33 Se 2.791296 6.666213 6.638978 4.794434 5.054102 34 Se 6.461628 5.457645 7.006020 2.712097 5.214919 35 Se 5.577628 5.988430 8.824591 5.982734 2.723665 36 Se 2.771296 4.804196 6.681235 6.733985 2.672910 37 Se 6.395061 2.712259 7.010679 5.466924 2.768552 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.909953 0.000000 8 Cd 7.073584 4.235069 0.000000 9 Cd 8.199190 7.053851 3.880394 0.000000 10 Cd 7.085582 8.106932 6.992078 4.218821 0.000000 11 Cd 3.349986 3.377014 6.900182 8.998493 8.978155 12 Cd 6.892816 8.955815 8.950307 6.887064 3.380915 13 Cd 9.022154 6.896523 3.410022 3.387549 6.875750 14 S 6.411816 6.530719 6.373290 6.121742 5.872071 15 C 6.339799 7.536792 7.952611 7.285485 5.813723 16 C 5.940560 6.940439 7.813461 7.784564 6.738013 17 C 5.678726 6.852429 8.437369 8.917549 7.901047 18 C 6.892158 8.546299 8.818702 7.559681 5.310215 19 O 6.501711 8.192638 8.231140 6.626715 3.975783 20 O 5.750938 6.207200 7.922305 8.959195 8.555550 21 H 7.004313 8.941152 8.938324 7.029848 3.845820 22 H 5.863917 6.402843 8.535091 9.814136 9.383651 23 O 7.838795 9.687512 10.029902 8.666913 6.217069 24 O 5.858749 7.603775 9.510098 9.894552 8.446571 25 Se 2.706016 2.714326 6.871582 9.180847 9.154965 26 Se 5.193052 2.770806 5.103000 7.877002 9.091226 27 Se 5.121252 2.691128 2.690676 5.109896 6.763131 28 Se 2.765519 5.221141 8.168289 9.156442 7.903738 29 Se 5.755368 5.757123 5.777135 5.767683 5.734991 30 Se 7.870146 5.059464 2.781671 5.185403 8.100240 31 Se 9.208803 6.874900 2.710868 2.708635 6.841657 32 Se 9.157289 8.148387 5.213269 2.778794 5.075091 33 Se 6.816318 6.741735 5.008471 2.678205 2.665901 34 Se 8.169219 9.110403 7.870686 5.099936 2.765850 35 Se 6.901792 9.133202 9.107694 6.860042 2.721629 36 Se 2.678555 5.047944 6.782395 6.858869 5.141927 37 Se 5.067719 7.859256 9.097382 8.146328 5.189034 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.510003 0.000000 13 Cd 8.517729 8.509731 0.000000 14 S 8.868388 8.349662 8.701126 0.000000 15 C 9.288307 7.853127 10.025820 1.942835 0.000000 16 C 8.820011 8.626352 10.245812 1.949548 1.290349 17 C 8.555850 9.429380 11.101169 3.208607 2.654964 18 C 9.960800 7.188487 10.491286 3.193035 1.479643 19 O 9.432385 5.890413 9.558663 3.527045 2.327488 20 O 8.240036 10.187948 10.856260 3.455378 3.631384 21 H 9.940383 5.477081 9.992149 4.505024 3.235331 22 H 8.252247 10.814901 11.549464 4.439113 4.499482 23 O 11.007420 7.917433 11.673746 4.184696 2.393573 24 O 8.900123 9.633907 12.091260 4.297074 3.282046 25 Se 2.764554 9.356996 9.379702 7.299626 7.721721 26 Se 2.693420 9.267208 6.615238 8.984908 9.907216 27 Se 5.791559 8.589989 5.824997 4.510991 5.974985 28 Se 2.702396 6.630453 9.300893 8.860058 8.760535 29 Se 5.195174 5.165984 5.200658 8.763528 9.250403 30 Se 6.603500 9.259091 2.694554 8.868824 10.231139 31 Se 9.387285 9.366553 2.833974 7.016188 8.632218 32 Se 9.291541 6.617721 2.700652 8.634141 9.565499 33 Se 8.574057 5.753354 5.761294 3.992503 4.760927 34 Se 9.292909 2.680808 6.640577 8.455753 8.473170 35 Se 9.389076 2.833591 9.377139 6.540829 5.645270 36 Se 5.738846 5.792803 8.651517 4.246358 3.872736 37 Se 6.638190 2.681181 9.294085 8.530366 7.939405 16 17 18 19 20 16 C 0.000000 17 C 1.464409 0.000000 18 C 2.683268 3.842384 0.000000 19 O 3.501533 4.692903 1.366748 0.000000 20 O 2.343988 1.374724 4.990022 5.729225 0.000000 21 H 4.415077 5.533044 2.003339 0.991132 6.636580 22 H 3.218749 1.967124 5.783607 6.545319 0.985568 23 O 3.414100 4.361560 1.232191 2.323459 5.609335 24 O 2.386428 1.239141 4.111204 5.033211 2.319251 25 Se 6.954977 6.388669 8.654610 8.487984 5.865958 26 Se 9.473828 9.448667 10.716890 10.118240 8.915421 27 Se 5.551299 5.929331 7.058368 6.738468 5.334491 28 Se 8.554702 8.395812 9.056414 8.390738 8.516077 29 Se 9.459524 9.989574 9.423242 8.324516 10.075239 30 Se 10.137207 10.665131 10.939592 10.151088 10.194303 31 Se 8.805451 9.757408 9.276977 8.604976 9.419335 32 Se 10.100988 11.146118 9.647673 8.506274 11.233715 33 Se 5.445170 6.685585 4.898455 3.954469 7.015752 34 Se 9.301545 10.335065 7.966818 6.606173 10.910582 35 Se 6.635633 7.587897 4.675904 3.425216 8.568882 36 Se 3.828374 4.093524 4.270456 3.831634 4.619214 37 Se 8.378389 8.783897 7.530333 6.471637 9.456265 21 22 23 24 25 21 H 0.000000 22 H 7.415575 0.000000 23 O 2.532059 6.317345 0.000000 24 O 5.730219 2.454318 4.371617 0.000000 25 Se 9.168602 5.713119 9.623357 6.733800 0.000000 26 Se 10.714909 9.077906 11.883466 10.097199 4.183439 27 Se 7.579751 5.888931 8.240724 6.974308 4.850284 28 Se 8.666894 8.605329 9.980836 8.486739 4.209330 29 Se 8.532091 10.571019 10.545074 10.548808 6.981602 30 Se 10.714511 10.702128 12.170231 11.615240 7.587802 31 Se 9.197090 10.192201 10.409263 10.883302 9.417455 32 Se 8.694526 12.017932 10.735205 12.009876 10.246937 33 Se 4.422619 7.919269 6.011627 7.555170 8.250497 34 Se 6.340922 11.665051 8.827320 10.823532 10.238876 35 Se 2.783570 9.273040 5.235326 7.733943 9.403127 36 Se 4.401131 5.113219 5.286401 4.418406 4.801238 37 Se 6.266071 9.874549 8.283823 8.809125 7.604949 26 27 28 29 30 26 Se 0.000000 27 Se 4.912836 0.000000 28 Se 4.974992 6.944233 0.000000 29 Se 4.845248 6.234549 4.833579 0.000000 30 Se 4.276663 4.897452 8.027392 4.849869 0.000000 31 Se 7.628008 4.862534 10.274798 7.020519 4.208270 32 Se 8.031910 6.943231 9.289136 4.843198 4.974689 33 Se 8.210708 4.739668 8.264426 6.164750 6.840278 34 Se 9.271358 8.273233 8.051194 4.836905 8.038758 35 Se 10.235632 8.229720 7.671680 7.000524 10.213165 36 Se 6.876466 4.768876 4.891188 6.204796 8.243036 37 Se 8.043051 8.244337 4.321408 4.843805 9.263639 31 32 33 34 35 31 Se 0.000000 32 Se 4.230073 0.000000 33 Se 4.811008 4.884303 0.000000 34 Se 7.638584 4.313377 4.883621 0.000000 35 Se 9.377643 7.628588 4.812629 4.213236 0.000000 36 Se 8.309409 8.316363 4.827369 6.947525 4.868742 37 Se 10.239638 8.042955 6.863514 4.964762 4.208051 36 37 36 Se 0.000000 37 Se 4.857301 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.572300 0.062017 2.483785 2 48 0 -1.556417 0.859661 -3.092391 3 48 0 2.733450 1.639374 -1.924065 4 48 0 1.252562 -2.599955 -2.289371 5 48 0 -3.911179 -0.792261 -0.223724 6 48 0 -2.524452 3.220148 0.022777 7 48 0 1.186111 3.856508 1.078476 8 48 0 3.784981 0.606551 1.865535 9 48 0 2.539072 -3.052211 1.521098 10 48 0 -1.473355 -3.774825 0.436334 11 48 0 -0.238157 4.825323 -1.826190 12 48 0 -3.058449 -3.176319 -2.489389 13 48 0 5.035423 -1.692014 -0.321071 14 16 0 -1.535267 -0.385876 5.231375 15 6 0 -3.435386 -0.671483 4.944003 16 6 0 -3.240429 0.557683 5.284803 17 6 0 -3.756985 1.922045 5.412000 18 6 0 -4.310518 -1.755270 4.445110 19 8 0 -3.800071 -2.259283 3.281746 20 8 0 -2.758658 2.803172 5.753795 21 1 0 -4.368066 -2.929626 2.823092 22 1 0 -3.096073 3.725451 5.836850 23 8 0 -5.335663 -2.124868 5.020237 24 8 0 -4.949634 2.222957 5.261960 25 34 0 -1.048392 5.364493 0.761391 26 34 0 2.360617 4.261697 -1.398160 27 34 0 1.553403 1.801835 2.777177 28 34 0 -2.356696 3.412467 -2.730941 29 34 0 0.995829 -0.043980 -3.151708 30 34 0 4.995573 0.986723 -0.609870 31 34 0 4.758808 -1.843730 2.495289 32 34 0 3.379271 -3.697648 -1.047787 33 34 0 0.020332 -2.662036 2.343592 34 34 0 -0.725356 -4.449513 -2.139558 35 34 0 -4.158941 -3.484825 0.103482 36 34 0 -2.974148 1.027961 1.494766 37 34 0 -3.807050 -0.650247 -2.986670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148841 0.0145709 0.0117952 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4086.9577953634 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14641 LenP2D= 38598. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39546739 A.U. after 13 cycles Convg = 0.7118D-08 -V/T = 2.1786 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14641 LenP2D= 38598. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000953623 -0.001733917 -0.000294600 2 48 0.000199108 -0.000150800 0.000000524 3 48 -0.000320010 -0.000209707 -0.000154882 4 48 -0.000241227 0.000382106 -0.000076604 5 48 -0.000203108 -0.000888712 -0.000521789 6 48 -0.000464550 -0.000066447 -0.000042640 7 48 0.000319662 -0.000407575 0.000579088 8 48 0.000324825 -0.000752076 -0.000051266 9 48 0.000548548 0.000518064 0.000026517 10 48 -0.000105590 -0.000097977 0.000197540 11 48 0.000886825 -0.000762630 -0.003094308 12 48 0.000194813 0.000089879 -0.000802130 13 48 -0.001077904 0.000396532 0.001909726 14 16 0.002672707 0.001069711 -0.000062935 15 6 -0.002673507 -0.013896915 -0.005074628 16 6 0.001050655 0.012653893 0.000558626 17 6 -0.002075102 0.000231192 0.005595305 18 6 0.003264432 0.003202964 0.001362672 19 8 -0.000064355 0.000384919 -0.000129762 20 8 -0.000375309 -0.000229574 -0.001460802 21 1 0.000733767 -0.000484383 -0.000697674 22 1 0.000220721 -0.000567106 -0.000289042 23 8 -0.004335170 -0.001603989 0.001138231 24 8 0.000843910 0.000037999 -0.001059777 25 34 -0.000964031 0.001187096 0.002770842 26 34 0.000199454 0.000117979 0.000036974 27 34 -0.000282533 0.000547203 -0.000129558 28 34 -0.000263389 0.000040637 0.000101127 29 34 0.000152996 -0.000139207 -0.000414005 30 34 0.000392960 -0.000272442 0.000279293 31 34 -0.000227513 -0.000021008 -0.002277301 32 34 0.000508524 0.000029534 0.000275411 33 34 0.000463715 0.000331949 0.000349988 34 34 0.000185627 -0.000429186 -0.000004393 35 34 -0.000471068 0.000654242 0.000889057 36 34 0.000244781 0.000411431 0.000717810 37 34 -0.000217286 0.000426321 -0.000150635 ------------------------------------------------------------------- Cartesian Forces: Max 0.013896915 RMS 0.002178980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012466178 RMS 0.001128858 Search for a local minimum. Step number 24 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 21 23 24 DE= -3.78D-04 DEPred=-1.59D-03 R= 2.37D-01 Trust test= 2.37D-01 RLast= 4.48D-01 DXMaxT set to 1.71D-01 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 1 1 1 1 0 1 1 1 1 1 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00230 0.00436 0.00897 0.00962 Eigenvalues --- 0.00979 0.01062 0.01120 0.01335 0.01386 Eigenvalues --- 0.01615 0.01669 0.01791 0.01803 0.01874 Eigenvalues --- 0.02018 0.02030 0.02673 0.02733 0.02821 Eigenvalues --- 0.03129 0.03826 0.03997 0.04076 0.04605 Eigenvalues --- 0.04773 0.04938 0.05116 0.06351 0.06733 Eigenvalues --- 0.06970 0.07114 0.07163 0.07413 0.07565 Eigenvalues --- 0.07641 0.07719 0.07724 0.07981 0.08087 Eigenvalues --- 0.08306 0.08782 0.08935 0.08955 0.09016 Eigenvalues --- 0.09052 0.09086 0.09133 0.09172 0.09261 Eigenvalues --- 0.09430 0.09499 0.09583 0.09620 0.09820 Eigenvalues --- 0.09851 0.09962 0.10081 0.10151 0.10493 Eigenvalues --- 0.10612 0.10983 0.10993 0.11056 0.11081 Eigenvalues --- 0.11189 0.11553 0.11766 0.11857 0.12016 Eigenvalues --- 0.12591 0.12947 0.13122 0.13566 0.14250 Eigenvalues --- 0.14705 0.15044 0.15624 0.15843 0.16016 Eigenvalues --- 0.16372 0.17191 0.18092 0.18215 0.18343 Eigenvalues --- 0.19289 0.19633 0.19800 0.22495 0.23509 Eigenvalues --- 0.24753 0.24898 0.25165 0.26521 0.28652 Eigenvalues --- 0.30343 0.37311 0.40322 0.41249 0.53767 Eigenvalues --- 0.55102 0.65869 0.68911 0.80125 0.82080 RFO step: Lambda=-1.69576626D-03 EMin= 1.92188880D-03 Quartic linear search produced a step of -0.41667. Iteration 1 RMS(Cart)= 0.13128673 RMS(Int)= 0.00570954 Iteration 2 RMS(Cart)= 0.01237180 RMS(Int)= 0.00011363 Iteration 3 RMS(Cart)= 0.00015915 RMS(Int)= 0.00008626 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.56657 -0.00001 -0.00730 0.03961 0.03232 5.59889 R2 5.22045 0.00014 -0.00474 0.01324 0.00852 5.22898 R3 5.27478 -0.00041 0.00421 -0.00976 -0.00555 5.26924 R4 5.23699 0.00033 -0.00019 0.00876 0.00862 5.24561 R5 5.10153 0.00022 0.00016 0.00571 0.00587 5.10740 R6 5.11765 0.00018 -0.00135 0.00780 0.00641 5.12406 R7 5.12543 -0.00006 -0.00030 0.00608 0.00579 5.13121 R8 5.10302 0.00010 0.00061 0.00507 0.00568 5.10869 R9 5.12674 0.00002 -0.00204 0.00854 0.00646 5.13320 R10 5.09535 0.00005 0.00033 0.00680 0.00713 5.10248 R11 5.12062 0.00000 -0.00153 0.00794 0.00637 5.12699 R12 5.09503 0.00024 0.00012 0.00539 0.00550 5.10053 R13 5.12512 0.00013 -0.00080 0.00773 0.00692 5.13204 R14 5.14698 -0.00037 0.00449 -0.01516 -0.01069 5.13629 R15 5.05107 0.00042 0.00403 0.00200 0.00603 5.05710 R16 5.23180 0.00031 0.00180 0.01033 0.01216 5.24396 R17 5.11363 0.00062 0.00154 -0.00757 -0.00609 5.10754 R18 5.22607 0.00180 0.00246 0.01517 0.01761 5.24368 R19 5.06174 0.00031 -0.00119 0.00392 0.00272 5.06445 R20 5.12933 0.00078 0.00211 -0.00785 -0.00579 5.12354 R21 5.23606 0.00192 0.00157 0.01692 0.01846 5.25453 R22 5.08550 -0.00015 -0.00240 -0.00105 -0.00347 5.08203 R23 5.08464 0.00018 -0.00066 0.00252 0.00188 5.08652 R24 5.25660 -0.00132 -0.00552 0.01568 0.01018 5.26678 R25 5.12280 -0.00062 -0.00180 -0.00675 -0.00855 5.11425 R26 5.11858 -0.00080 -0.00236 -0.00679 -0.00915 5.10943 R27 5.25116 -0.00122 -0.00356 0.01235 0.00880 5.25996 R28 5.06107 -0.00012 0.00261 0.00253 0.00516 5.06624 R29 5.03782 0.00025 0.00315 0.00619 0.00933 5.04715 R30 5.22670 0.00062 0.00205 0.01048 0.01249 5.23919 R31 5.14313 0.00030 0.00075 -0.00541 -0.00469 5.13844 R32 5.08983 -0.00038 0.00046 -0.00674 -0.00621 5.08361 R33 5.10679 -0.00028 0.00060 -0.00497 -0.00430 5.10249 R34 5.06599 0.00017 0.00057 -0.00449 -0.00387 5.06212 R35 5.06670 0.00012 0.00101 -0.00673 -0.00568 5.06102 R36 5.09197 -0.00038 0.00003 -0.00687 -0.00681 5.08516 R37 5.10349 -0.00030 0.00032 -0.00516 -0.00480 5.09869 R38 3.67143 0.00335 -0.00582 0.02993 0.02411 3.69554 R39 2.43841 0.01247 0.00714 0.00243 0.00957 2.44797 R40 2.79612 -0.00138 0.00434 -0.01063 -0.00629 2.78983 R41 2.76733 0.00023 -0.00118 -0.00190 -0.00308 2.76425 R42 2.59785 -0.00089 0.00019 -0.00385 -0.00366 2.59419 R43 2.34164 -0.00077 0.00067 -0.00237 -0.00170 2.33994 R44 2.58278 0.00096 -0.00122 -0.00029 -0.00151 2.58127 R45 2.32850 0.00446 0.00136 0.00164 0.00300 2.33150 R46 1.87297 0.00021 0.00383 -0.00472 -0.00089 1.87208 R47 1.86245 -0.00061 -0.00043 0.00126 0.00083 1.86328 A1 1.82166 0.00076 -0.00117 -0.01044 -0.01159 1.81007 A2 1.53866 -0.00029 0.00156 0.00201 0.00355 1.54221 A3 1.67353 -0.00060 0.00241 0.00492 0.00730 1.68082 A4 2.04494 -0.00016 0.00072 0.00138 0.00207 2.04701 A5 2.07748 -0.00007 0.00195 -0.00787 -0.00587 2.07161 A6 2.10162 0.00029 -0.00390 0.00823 0.00433 2.10594 A7 2.21160 0.00013 -0.00127 0.00593 0.00465 2.21625 A8 1.84961 -0.00012 0.00201 -0.00891 -0.00688 1.84274 A9 2.21071 0.00002 -0.00089 0.00345 0.00254 2.21325 A10 2.21711 0.00021 -0.00147 0.00540 0.00392 2.22102 A11 1.82964 -0.00029 0.00210 -0.00798 -0.00585 1.82378 A12 2.22397 0.00008 -0.00111 0.00359 0.00246 2.22643 A13 2.22096 0.00000 -0.00142 0.00536 0.00394 2.22490 A14 2.20403 0.00015 -0.00087 0.00429 0.00339 2.20742 A15 1.84645 -0.00015 0.00229 -0.00888 -0.00656 1.83988 A16 2.24960 -0.00071 -0.00134 0.00556 0.00423 2.25383 A17 1.74571 0.00079 0.00114 -0.00016 0.00095 1.74666 A18 2.20621 -0.00006 -0.00053 -0.00119 -0.00172 2.20448 A19 1.75544 0.00156 0.00538 -0.00368 0.00162 1.75706 A20 2.20201 -0.00110 -0.00409 0.00963 0.00561 2.20762 A21 2.23229 -0.00050 -0.00008 -0.00536 -0.00544 2.22686 A22 1.73483 0.00153 0.00646 -0.00355 0.00281 1.73764 A23 2.22719 -0.00103 -0.00512 0.01272 0.00770 2.23489 A24 2.23700 -0.00051 -0.00021 -0.00716 -0.00740 2.22960 A25 2.21648 0.00010 0.00030 -0.00206 -0.00174 2.21474 A26 2.24050 0.00108 -0.00017 0.00667 0.00649 2.24699 A27 1.74561 -0.00108 -0.00071 -0.00374 -0.00444 1.74117 A28 1.76026 -0.00093 -0.00240 -0.00161 -0.00400 1.75626 A29 2.20838 0.00096 -0.00074 0.00888 0.00816 2.21654 A30 2.21693 -0.00001 0.00063 -0.00335 -0.00270 2.21423 A31 2.23520 -0.00005 -0.00229 0.00062 -0.00167 2.23353 A32 2.20917 -0.00033 0.00062 0.00362 0.00428 2.21346 A33 1.75072 0.00035 0.00120 -0.00246 -0.00130 1.74942 A34 2.34647 0.00113 -0.00263 0.02152 0.01886 2.36533 A35 2.36692 0.00050 -0.00424 0.02399 0.01977 2.38668 A36 2.34672 -0.00003 -0.00454 0.02270 0.01831 2.36504 A37 1.77635 -0.00111 -0.00695 0.03030 0.02335 1.79970 A38 1.23781 0.00311 0.01359 -0.03368 -0.02001 1.21780 A39 2.39793 -0.00144 -0.00782 0.02433 0.01661 2.41454 A40 2.63861 -0.00157 -0.00209 0.01264 0.01062 2.64923 A41 2.60051 -0.00135 -0.00031 0.01766 0.01736 2.61786 A42 1.94185 -0.00065 -0.00026 -0.00012 -0.00061 1.94123 A43 2.15944 0.00043 0.00102 -0.00261 -0.00182 2.15762 A44 2.18146 0.00031 -0.00060 0.00357 0.00274 2.18420 A45 1.91369 -0.00294 -0.00780 0.00090 -0.00688 1.90681 A46 2.15843 0.00278 0.00665 0.00066 0.00732 2.16576 A47 2.21105 0.00016 0.00112 -0.00157 -0.00043 2.21062 A48 2.01449 0.00196 0.01647 -0.01991 -0.00344 2.01105 A49 1.95209 -0.00013 -0.00200 0.00321 0.00122 1.95331 A50 1.61149 0.00001 -0.00161 -0.00387 -0.00546 1.60603 A51 1.66151 0.00015 -0.00097 0.00352 0.00257 1.66409 A52 1.88123 -0.00071 0.00233 -0.01371 -0.01143 1.86981 A53 1.33219 0.00051 0.00302 0.00007 0.00299 1.33518 A54 1.88471 0.00016 0.00013 0.00045 0.00055 1.88527 A55 1.89909 -0.00024 0.00117 -0.00292 -0.00175 1.89734 A56 1.81161 0.00016 0.00113 0.00460 0.00574 1.81735 A57 1.65644 0.00017 -0.00098 0.00459 0.00363 1.66007 A58 1.88264 -0.00067 0.00228 -0.01427 -0.01205 1.87059 A59 1.31868 0.00051 0.00379 0.00105 0.00473 1.32341 A60 1.96781 -0.00008 0.00243 -0.00720 -0.00478 1.96303 A61 1.97911 -0.00001 0.00104 -0.00470 -0.00368 1.97544 A62 1.96123 -0.00014 0.00162 -0.00592 -0.00430 1.95694 A63 1.67267 0.00015 -0.00004 0.00011 0.00002 1.67270 A64 1.88102 0.00003 0.00306 -0.01434 -0.01123 1.86980 A65 1.34405 -0.00050 -0.00638 -0.00126 -0.00750 1.33655 A66 1.59613 -0.00024 0.00290 -0.00257 0.00028 1.59641 A67 1.66358 0.00025 -0.00051 0.00342 0.00287 1.66645 A68 1.88103 0.00005 0.00302 -0.01531 -0.01222 1.86881 A69 1.33271 -0.00061 -0.00486 -0.00209 -0.00679 1.32592 A70 1.93614 0.00002 0.00060 -0.00470 -0.00409 1.93206 A71 1.90110 -0.00019 0.00216 -0.00706 -0.00491 1.89619 A72 1.81977 0.00004 0.00046 0.00146 0.00191 1.82168 A73 1.65321 -0.00007 0.00026 0.00088 0.00114 1.65435 A74 1.87927 -0.00042 0.00291 -0.01600 -0.01309 1.86619 A75 1.33904 0.00028 0.00078 0.00086 0.00162 1.34066 A76 1.60107 0.00024 -0.00146 0.00048 -0.00101 1.60006 A77 1.87121 -0.00003 0.00340 -0.00890 -0.00550 1.86571 A78 1.91333 0.00016 -0.00129 0.00189 0.00059 1.91393 A79 1.83679 0.00019 0.00052 0.00289 0.00341 1.84020 A80 1.66962 0.00003 -0.00040 0.00095 0.00055 1.67017 A81 1.87553 -0.00028 0.00273 -0.01453 -0.01182 1.86371 A82 1.34599 -0.00004 0.00068 -0.00176 -0.00113 1.34485 D1 2.59508 0.00023 0.02827 -0.01213 0.01615 2.61124 D2 -1.63555 0.00006 0.02932 -0.01117 0.01812 -1.61743 D3 0.46564 0.00031 0.02562 -0.00258 0.02305 0.48869 D4 -2.25674 0.00047 0.00068 0.00365 0.00430 -2.25244 D5 2.07074 0.00032 -0.00128 -0.00050 -0.00180 2.06894 D6 2.36128 0.00045 -0.00073 0.00652 0.00581 2.36709 D7 0.40557 0.00030 -0.00268 0.00237 -0.00029 0.40528 D8 -0.41949 0.00020 0.00368 -0.00038 0.00334 -0.41616 D9 -2.37520 0.00005 0.00172 -0.00452 -0.00277 -2.37797 D10 -2.24562 -0.00104 0.00382 0.00665 0.01047 -2.23515 D11 2.04426 -0.00099 0.00169 0.01151 0.01319 2.05745 D12 -0.40903 -0.00035 0.00340 -0.00394 -0.00055 -0.40958 D13 -2.40234 -0.00031 0.00127 0.00092 0.00218 -2.40016 D14 2.36650 -0.00018 0.00025 -0.00046 -0.00024 2.36626 D15 0.37320 -0.00013 -0.00189 0.00440 0.00248 0.37568 D16 -1.94939 0.00057 -0.00178 -0.01032 -0.01215 -1.96153 D17 2.34860 0.00029 -0.00354 -0.00996 -0.01354 2.33507 D18 2.41328 0.00007 -0.00254 0.00142 -0.00115 2.41213 D19 0.42808 -0.00022 -0.00430 0.00178 -0.00254 0.42554 D20 -0.35553 -0.00009 0.00097 -0.00411 -0.00314 -0.35867 D21 -2.34073 -0.00038 -0.00079 -0.00375 -0.00453 -2.34526 D22 -1.57660 -0.00008 0.00203 -0.00109 0.00092 -1.57568 D23 -0.24342 0.00050 0.00573 0.00130 0.00681 -0.23661 D24 1.41207 0.00006 0.00099 0.00217 0.00312 1.41518 D25 2.74525 0.00064 0.00469 0.00456 0.00901 2.75426 D26 0.37227 0.00020 -0.00426 0.01000 0.00571 0.37798 D27 2.62598 -0.00008 0.00119 -0.00899 -0.00778 2.61820 D28 -2.58571 0.00004 -0.00324 0.00703 0.00376 -2.58195 D29 -0.33201 -0.00023 0.00221 -0.01196 -0.00973 -0.34174 D30 -1.44143 -0.00017 0.00036 -0.00314 -0.00273 -1.44417 D31 -2.80715 -0.00012 -0.00032 -0.00107 -0.00127 -2.80841 D32 1.54733 -0.00002 -0.00072 0.00040 -0.00030 1.54704 D33 0.18162 0.00003 -0.00140 0.00248 0.00117 0.18279 D34 1.55530 0.00015 -0.00233 0.00039 -0.00193 1.55337 D35 0.20637 -0.00042 -0.00525 -0.00048 -0.00556 0.20081 D36 -1.42631 0.00011 0.00075 -0.00612 -0.00535 -1.43167 D37 -2.77524 -0.00047 -0.00217 -0.00699 -0.00899 -2.78423 D38 -0.35120 -0.00025 0.00399 -0.01025 -0.00620 -0.35740 D39 -2.61410 -0.00005 -0.00111 0.00790 0.00682 -2.60728 D40 2.59524 -0.00022 0.00051 -0.00324 -0.00267 2.59258 D41 0.33235 -0.00002 -0.00459 0.01491 0.01035 0.34270 D42 1.43865 0.00021 -0.00043 0.00123 0.00078 1.43944 D43 2.80346 -0.00027 -0.00704 -0.00060 -0.00750 2.79596 D44 -1.54211 0.00015 0.00271 -0.00553 -0.00283 -1.54494 D45 -0.17731 -0.00033 -0.00391 -0.00735 -0.01111 -0.18842 D46 -2.60747 0.00026 -0.00266 0.00759 0.00487 -2.60260 D47 -0.35041 0.00001 0.00319 -0.01198 -0.00882 -0.35923 D48 0.34627 0.00019 -0.00235 0.01284 0.01045 0.35673 D49 2.60333 -0.00006 0.00349 -0.00674 -0.00324 2.60009 D50 1.55865 -0.00020 0.00116 0.00024 0.00140 1.56005 D51 0.20855 0.00036 0.00637 0.00174 0.00796 0.21651 D52 -1.42585 -0.00016 0.00111 -0.00503 -0.00392 -1.42977 D53 -2.77596 0.00040 0.00632 -0.00353 0.00265 -2.77331 D54 -1.56078 -0.00018 0.00066 -0.00447 -0.00381 -1.56459 D55 -0.20725 0.00009 0.00160 -0.00352 -0.00199 -0.20924 D56 1.42571 -0.00023 0.00064 0.00088 0.00151 1.42722 D57 2.77924 0.00004 0.00158 0.00183 0.00333 2.78257 D58 -1.07370 -0.00062 0.00006 0.00000 0.00002 -1.07368 D59 1.65740 -0.00047 -0.00163 0.00926 0.00762 1.66502 D60 0.84330 0.00029 0.00072 0.00158 0.00234 0.84565 D61 2.87957 0.00055 0.00107 0.00104 0.00212 2.88170 D62 -1.78818 -0.00001 0.00255 -0.01080 -0.00820 -1.79638 D63 0.24809 0.00025 0.00291 -0.01134 -0.00842 0.23967 D64 -2.24707 0.00015 -0.00159 0.00238 0.00077 -2.24630 D65 -0.38558 -0.00015 0.00132 -0.01280 -0.01152 -0.39710 D66 0.49831 0.00008 -0.00350 0.01352 0.01000 0.50831 D67 2.35980 -0.00022 -0.00060 -0.00165 -0.00229 2.35751 D68 -1.67028 0.00158 0.00654 -0.01022 -0.00366 -1.67394 D69 1.04525 0.00150 0.00963 -0.01127 -0.00160 1.04365 D70 2.24117 -0.00001 0.00259 -0.00423 -0.00161 2.23957 D71 0.37000 0.00072 -0.00003 0.01161 0.01163 0.38163 D72 -0.46384 0.00027 0.00075 -0.00838 -0.00757 -0.47141 D73 -2.33501 0.00099 -0.00187 0.00747 0.00567 -2.32934 D74 -0.86683 -0.00054 -0.00235 0.00026 -0.00213 -0.86896 D75 -2.87414 -0.00068 -0.00596 0.00820 0.00221 -2.87193 D76 1.73391 -0.00024 0.00238 0.00096 0.00328 1.73719 D77 -0.27340 -0.00038 -0.00123 0.00889 0.00761 -0.26578 D78 1.66883 -0.00163 -0.00602 0.01169 0.00566 1.67449 D79 -1.06557 -0.00161 -0.00922 0.01011 0.00082 -1.06475 D80 -2.24794 0.00009 -0.00225 0.00238 0.00008 -2.24786 D81 -0.37920 -0.00067 0.00043 -0.01253 -0.01219 -0.39139 D82 0.48315 -0.00010 -0.00062 0.01068 0.00997 0.49312 D83 2.35189 -0.00086 0.00206 -0.00422 -0.00229 2.34960 D84 0.87253 0.00061 0.00267 -0.00129 0.00141 0.87394 D85 2.88648 0.00047 0.00459 -0.00222 0.00241 2.88889 D86 -1.74894 0.00026 -0.00230 -0.00627 -0.00851 -1.75746 D87 0.26501 0.00013 -0.00037 -0.00720 -0.00752 0.25749 D88 1.74686 0.00022 0.00111 0.00510 0.00621 1.75307 D89 -0.25689 0.00007 -0.00010 0.00358 0.00352 -0.25336 D90 -0.88792 0.00020 0.00301 0.00348 0.00647 -0.88144 D91 -2.89166 0.00005 0.00181 0.00196 0.00379 -2.88788 D92 -0.49442 -0.00039 0.00116 -0.00539 -0.00425 -0.49867 D93 -2.36084 -0.00037 -0.00179 0.00940 0.00757 -2.35328 D94 2.25041 0.00006 -0.00028 -0.00167 -0.00197 2.24844 D95 0.38398 0.00008 -0.00323 0.01312 0.00985 0.39383 D96 1.07139 -0.00116 -0.00196 -0.00850 -0.01046 1.06093 D97 -1.66557 -0.00129 -0.00064 -0.00937 -0.01003 -1.67560 D98 1.67184 0.00123 -0.00172 0.00937 0.00764 1.67948 D99 -1.03042 0.00130 0.00334 0.00278 0.00612 -1.02430 D100 -2.24825 0.00006 0.00063 0.00477 0.00542 -2.24283 D101 -0.38018 0.00004 0.00376 -0.01180 -0.00800 -0.38817 D102 0.45099 0.00033 -0.00497 0.01573 0.01077 0.46176 D103 2.31906 0.00031 -0.00184 -0.00085 -0.00265 2.31642 D104 0.85561 -0.00027 -0.00510 0.00387 -0.00122 0.85438 D105 2.89940 -0.00047 -0.00201 -0.00586 -0.00788 2.89152 D106 -1.73539 -0.00009 0.00212 -0.00610 -0.00399 -1.73938 D107 0.30840 -0.00028 0.00521 -0.01583 -0.01064 0.29776 D108 1.76302 0.00007 -0.00134 0.00472 0.00336 1.76638 D109 -0.30488 0.00012 -0.00331 0.01275 0.00942 -0.29546 D110 -0.85130 0.00007 -0.00034 0.00030 -0.00004 -0.85134 D111 -2.91920 0.00012 -0.00231 0.00833 0.00602 -2.91318 D112 -0.45578 -0.00006 0.00229 -0.01097 -0.00863 -0.46441 D113 -2.32448 0.00035 -0.00065 0.00565 0.00504 -2.31944 D114 2.26258 -0.00020 0.00163 -0.00614 -0.00447 2.25811 D115 0.39388 0.00021 -0.00132 0.01048 0.00920 0.40308 D116 1.05530 0.00061 0.00064 -0.00211 -0.00146 1.05383 D117 -1.67189 0.00066 0.00228 -0.00586 -0.00356 -1.67546 D118 -0.06090 0.00143 0.00759 0.01709 0.02476 -0.03615 D119 -1.65158 0.00094 0.00822 0.01003 0.01839 -1.63319 D120 0.07771 -0.00146 -0.00780 -0.01761 -0.02545 0.05226 D121 1.65828 -0.00094 -0.00821 -0.00868 -0.01704 1.64124 D122 0.03278 -0.00040 -0.00054 -0.01030 -0.01088 0.02189 D123 1.61715 -0.00029 -0.00069 -0.00538 -0.00614 1.61100 D124 -0.02077 0.00033 0.00046 0.01068 0.01117 -0.00960 D125 -1.62575 0.00025 0.00126 0.00704 0.00834 -1.61741 D126 0.00539 0.00084 0.01835 -0.00751 0.01087 0.01625 D127 1.61183 0.00084 0.01558 -0.00464 0.01111 1.62294 D128 -0.01933 -0.00086 -0.01950 0.01018 -0.00934 -0.02867 D129 -1.61244 -0.00092 -0.01665 0.00355 -0.01325 -1.62569 D130 -1.69960 -0.00330 -0.03273 -0.12519 -0.15771 -1.85731 D131 1.32697 -0.00265 0.01286 -0.10477 -0.09212 1.23485 D132 2.92451 0.00260 0.03802 0.11911 0.15652 3.08103 D133 -0.05519 0.00147 -0.02611 0.08967 0.06417 0.00897 D134 -0.82507 -0.00041 -0.09115 0.17037 0.07895 -0.74611 D135 2.31270 0.00006 -0.08529 0.16741 0.08184 2.39454 D136 2.08957 0.00131 -0.00118 0.20857 0.20766 2.29723 D137 -1.05585 0.00177 0.00468 0.20561 0.21055 -0.84530 D138 -2.99904 0.00257 0.06288 -0.03718 0.02565 -2.97339 D139 0.17281 -0.00071 0.04543 -0.06641 -0.02093 0.15189 D140 3.13606 -0.00190 -0.01560 -0.01337 -0.02901 3.10705 D141 -0.03625 0.00143 0.00210 0.01618 0.01832 -0.01793 D142 -3.03807 -0.00005 -0.03695 0.04069 0.00376 -3.03431 D143 0.10750 -0.00053 -0.04299 0.04376 0.00075 0.10825 Item Value Threshold Converged? Maximum Force 0.012466 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 1.322307 0.001800 NO RMS Displacement 0.137101 0.001200 NO Predicted change in Energy=-1.434001D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.452247 0.175623 2.618389 2 48 0 -1.855602 0.257815 -2.936084 3 48 0 2.405256 1.532961 -2.173759 4 48 0 1.311108 -2.831949 -1.971213 5 48 0 -3.856082 -1.262230 0.266442 6 48 0 -2.844579 2.868252 -0.012183 7 48 0 0.835275 3.933716 0.691900 8 48 0 3.786069 1.029707 1.624851 9 48 0 2.874993 -2.732985 1.772070 10 48 0 -1.119507 -3.924487 1.064768 11 48 0 -0.832275 4.421974 -2.216189 12 48 0 -2.913875 -3.785148 -1.804889 13 48 0 5.082223 -1.376260 -0.389751 14 16 0 -1.170278 -0.014677 5.486563 15 6 0 -3.055795 -0.531274 5.438639 16 6 0 -2.940367 0.710074 5.790527 17 6 0 -3.556110 1.988402 6.146142 18 6 0 -3.866699 -1.714714 5.090212 19 8 0 -3.381340 -2.270733 3.940823 20 8 0 -2.619075 2.989286 6.214999 21 1 0 -3.919119 -3.016996 3.573001 22 1 0 -3.027560 3.862151 6.423458 23 8 0 -4.826524 -2.115104 5.754015 24 8 0 -4.770580 2.134507 6.338388 25 34 0 -1.539766 5.202987 0.377139 26 34 0 1.825810 4.158936 -1.896481 27 34 0 1.512212 2.123523 2.561995 28 34 0 -2.878770 2.754779 -2.784488 29 34 0 0.763716 -0.424708 -3.096554 30 34 0 4.800434 1.237842 -0.962705 31 34 0 5.030384 -1.236655 2.424588 32 34 0 3.603056 -3.600407 -0.770585 33 34 0 0.385282 -2.481464 2.734098 34 34 0 -0.466857 -4.823977 -1.475214 35 34 0 -3.832918 -3.907875 0.889005 36 34 0 -2.994760 0.820174 1.709787 37 34 0 -3.949375 -1.415886 -2.502714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.729601 0.000000 3 Cd 5.742158 4.512432 0.000000 4 Cd 5.763623 4.528319 4.504511 0.000000 5 Cd 4.380087 4.070458 7.278188 5.845594 0.000000 6 Cd 4.460203 4.042481 5.832339 7.321190 4.261649 7 Cd 4.415012 5.823687 4.054684 7.286481 7.013394 8 Cd 4.436203 7.295642 4.073003 5.828335 8.093251 9 Cd 4.499643 7.313695 5.829967 4.058041 7.052475 10 Cd 4.435073 5.834407 7.259184 4.039642 3.900484 11 Cd 6.445856 4.348065 4.339332 7.567926 6.900510 12 Cd 6.427495 4.329561 7.530704 4.334366 3.397541 13 Cd 6.487496 7.568846 4.337327 4.340664 8.963084 14 S 2.962804 8.454875 8.594194 8.349414 6.001633 15 C 3.902817 8.497006 9.593370 8.903306 5.284541 16 C 4.066797 8.805396 9.627185 9.532343 5.936669 17 C 5.036385 9.400717 10.245295 10.621537 6.725136 18 C 4.619715 8.506280 10.131638 8.827322 4.844957 19 O 4.038944 7.484202 9.238014 7.568765 3.839731 20 O 5.054449 9.580509 9.886154 10.786435 7.415585 21 H 4.808669 7.573023 9.681171 7.624160 3.743863 22 H 5.890779 10.097809 10.433253 11.580393 8.053233 23 O 5.849263 9.485512 11.333870 9.892600 5.637606 24 O 6.026908 9.901258 11.149490 11.432501 7.017312 25 Se 5.610730 5.960866 5.961491 8.843214 6.868522 26 Se 6.437420 5.463727 2.703403 7.010205 8.145623 27 Se 2.767055 6.712072 4.855272 6.719161 6.749182 28 Se 6.459964 2.702717 5.457724 7.030506 5.138061 29 Se 5.873630 2.711534 2.716371 2.713086 5.775267 30 Se 6.445402 7.011241 2.700116 5.454877 9.093758 31 Se 5.664922 8.853647 5.975523 5.975036 9.144809 32 Se 6.495309 7.026537 5.454822 2.699086 7.885508 33 Se 2.788360 6.684024 6.654544 4.808320 5.056187 34 Se 6.461718 5.466934 7.010539 2.715759 5.215962 35 Se 5.576258 5.991165 8.825986 5.983265 2.718007 36 Se 2.775855 4.816435 6.689557 6.740049 2.676103 37 Se 6.402225 2.715321 7.013219 5.473609 2.774984 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.895160 0.000000 8 Cd 7.072879 4.243919 0.000000 9 Cd 8.201885 7.054936 3.874220 0.000000 10 Cd 7.090628 8.106267 6.994455 4.228000 0.000000 11 Cd 3.364679 3.387639 6.898562 8.991301 8.972770 12 Cd 6.891033 8.937054 8.935054 6.885686 3.387344 13 Cd 8.999590 6.884938 3.395190 3.374320 6.860798 14 S 6.430457 6.526932 6.369374 6.127877 5.902666 15 C 6.427508 7.590000 7.987036 7.312012 5.864628 16 C 6.191798 7.116413 7.918330 7.862637 6.864946 17 C 6.261420 7.267549 8.675757 9.098521 8.168210 18 C 6.934173 8.564956 8.837727 7.582700 5.351108 19 O 6.505655 8.174994 8.223647 6.637685 4.015281 20 O 6.232439 6.582485 8.120054 9.092238 8.750648 21 H 6.974549 8.900416 8.918577 7.034485 3.866859 22 H 6.514506 6.912118 8.801983 9.998568 9.643026 23 O 7.874706 9.709233 10.055674 8.692009 6.245388 24 O 6.676647 8.157548 9.831290 10.148819 8.823424 25 Se 2.702794 2.711263 6.880230 9.187795 9.162982 26 Se 5.198940 2.780575 5.102399 7.877667 9.098661 27 Se 5.114942 2.689293 2.691672 5.105568 6.763583 28 Se 2.774837 5.222001 8.175464 9.164254 7.907235 29 Se 5.777259 5.775237 5.791511 5.786980 5.754266 30 Se 7.874513 5.072271 2.787060 5.191704 8.112090 31 Se 9.208863 6.879962 2.706344 2.703793 6.847972 32 Se 9.164645 8.158583 5.216279 2.783450 5.077023 33 Se 6.825945 6.747414 5.012394 2.680936 2.670837 34 Se 8.183179 9.115323 7.871683 5.107354 2.772462 35 Se 6.906870 9.128057 9.108794 6.867040 2.719148 36 Se 2.679992 5.039782 6.784597 6.861692 5.142415 37 Se 5.077121 7.855996 9.102461 8.159689 5.198861 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.476974 0.000000 13 Cd 8.481549 8.470120 0.000000 14 S 8.895533 8.391773 8.687850 0.000000 15 C 9.384834 7.942074 10.045470 1.955594 0.000000 16 C 9.073575 8.825988 10.339757 1.936717 1.295412 17 C 9.125247 9.847093 11.342823 3.184268 2.664515 18 C 10.012501 7.262023 10.498940 3.212150 1.476312 19 O 9.444515 5.960301 9.549128 3.516802 2.318437 20 O 8.736715 10.502308 11.044940 3.413712 3.631501 21 H 9.918750 5.524696 9.970937 4.497974 3.225640 22 H 8.931751 11.233868 11.816486 4.399666 4.502537 23 O 11.054934 7.973976 11.682252 4.225099 2.396552 24 O 9.691416 10.237316 12.436682 4.278642 3.294909 25 Se 2.799264 9.350721 9.366181 7.312096 7.797363 26 Se 2.690133 9.251026 6.596428 8.994717 9.981590 27 Se 5.797460 8.577430 5.805710 4.507854 6.015789 28 Se 2.700119 6.612979 9.283192 8.888145 8.857161 29 Se 5.178084 5.146419 5.184760 8.807857 9.351446 30 Se 6.590700 9.243931 2.690950 8.877571 10.287241 31 Se 9.376975 9.353852 2.818276 7.022616 8.658428 32 Se 9.280115 6.601083 2.698110 8.648357 9.608036 33 Se 8.581680 5.760766 5.748143 4.010096 4.791535 34 Se 9.282790 2.678758 6.622482 8.490613 8.539981 35 Se 9.382562 2.848994 9.355427 6.586667 5.718787 36 Se 5.750008 5.793832 8.629602 4.276652 3.966671 37 Se 6.624124 2.678175 9.275556 8.574107 8.040280 16 17 18 19 20 16 C 0.000000 17 C 1.462779 0.000000 18 C 2.688519 3.863227 0.000000 19 O 3.535685 4.799396 1.365951 0.000000 20 O 2.340558 1.372788 4.994931 5.781066 0.000000 21 H 4.445946 5.639755 2.000154 0.990661 6.689222 22 H 3.216176 1.966521 5.795095 6.625775 0.986006 23 O 3.397139 4.313522 1.233779 2.323885 5.580335 24 O 2.383032 1.238242 4.146258 5.204272 2.318371 25 Se 7.173055 6.905114 8.688053 8.482201 6.336086 26 Se 9.679937 9.917665 10.757244 10.125669 9.323153 27 Se 5.678619 6.209046 7.075070 6.719933 5.582250 28 Se 8.815639 8.989009 9.108418 8.410598 9.006287 29 Se 9.694749 10.483865 9.493576 8.373408 10.478723 30 Se 10.286140 10.996858 10.976092 10.163470 10.470726 31 Se 8.868606 9.898426 9.300117 8.609610 9.525756 32 Se 10.219825 11.416197 9.679980 8.529197 11.442787 33 Se 5.530607 6.867046 4.921232 3.960813 7.146464 34 Se 9.462292 10.678813 8.020677 6.659334 11.172220 35 Se 6.793160 7.904441 4.739328 3.492528 8.798321 36 Se 4.082588 4.621809 4.314303 3.831537 5.014292 37 Se 8.620652 9.303039 7.599253 6.524768 9.857675 21 22 23 24 25 21 H 0.000000 22 H 7.499510 0.000000 23 O 2.528559 6.277898 0.000000 24 O 5.908497 2.455627 4.289968 0.000000 25 Se 9.134713 6.369407 9.657537 7.442461 0.000000 26 Se 10.696422 9.636632 11.922551 10.743544 4.193625 27 Se 7.546285 6.208321 8.266469 7.330398 4.855024 28 Se 8.649473 9.275488 10.020755 9.337588 4.216934 29 Se 8.551717 11.107725 10.603810 11.233706 7.003108 30 Se 10.710130 11.077901 12.207985 12.071217 7.597085 31 Se 9.196852 10.340176 10.441044 11.078875 9.424856 32 Se 8.705759 12.304841 10.762637 12.391309 10.259904 33 Se 4.417967 8.093227 6.034653 7.802629 8.265098 34 Se 6.377129 12.016449 8.866027 11.313484 10.252919 35 Se 2.829298 9.573508 5.279166 8.190566 9.408951 36 Se 4.364617 5.610115 5.322311 5.128836 4.806454 37 Se 6.283214 10.410761 8.332578 9.562675 7.609812 26 27 28 29 30 26 Se 0.000000 27 Se 4.911137 0.000000 28 Se 4.989317 6.947235 0.000000 29 Se 4.855720 6.250832 4.845020 0.000000 30 Se 4.272367 4.901056 8.036800 4.859267 0.000000 31 Se 7.619274 4.866952 10.277195 7.024723 4.201163 32 Se 8.039506 6.945581 9.298293 4.853560 4.987913 33 Se 8.222669 4.743995 8.278107 6.194348 6.855155 34 Se 9.280437 8.275477 8.060339 4.847331 8.046904 35 Se 10.239804 8.230860 7.667849 7.010433 10.219687 36 Se 6.884068 4.768413 4.894349 6.227101 8.251164 37 Se 8.049777 8.246673 4.315094 4.852659 9.272165 31 32 33 34 35 31 Se 0.000000 32 Se 4.222999 0.000000 33 Se 4.818954 4.887628 0.000000 34 Se 7.635247 4.307879 4.892015 0.000000 35 Se 9.383579 7.625122 4.819982 4.214160 0.000000 36 Se 8.315313 8.320154 4.834740 6.956362 4.871411 37 Se 10.244340 8.050566 6.881054 4.979836 4.210384 36 37 36 Se 0.000000 37 Se 4.863786 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.625843 0.082574 2.458934 2 48 0 -1.450449 0.917579 -3.149195 3 48 0 2.836958 1.535668 -1.885015 4 48 0 1.205582 -2.644733 -2.276784 5 48 0 -3.928838 -0.645902 -0.323997 6 48 0 -2.400032 3.322035 -0.041377 7 48 0 1.293861 3.815855 1.091570 8 48 0 3.762404 0.468397 1.935172 9 48 0 2.390541 -3.136665 1.573096 10 48 0 -1.629103 -3.712995 0.395685 11 48 0 -0.004988 4.814845 -1.873411 12 48 0 -3.099434 -3.045272 -2.581961 13 48 0 4.949956 -1.868081 -0.223046 14 16 0 -1.642818 -0.304413 5.214693 15 6 0 -3.563017 -0.560574 4.947176 16 6 0 -3.333026 0.612115 5.447175 17 6 0 -3.821020 1.917163 5.892636 18 6 0 -4.473165 -1.584943 4.397816 19 8 0 -3.947329 -2.079299 3.238104 20 8 0 -2.780746 2.773573 6.155198 21 1 0 -4.532662 -2.706596 2.742833 22 1 0 -3.098739 3.666630 6.426378 23 8 0 -5.535665 -1.921351 4.927092 24 8 0 -5.021757 2.201441 5.995878 25 34 0 -0.866182 5.412331 0.722208 26 34 0 2.556435 4.172720 -1.359991 27 34 0 1.556690 1.750270 2.793502 28 34 0 -2.172403 3.498736 -2.801210 29 34 0 1.069352 -0.083842 -3.162289 30 34 0 5.046355 0.805193 -0.515490 31 34 0 4.636369 -2.011994 2.574030 32 34 0 3.256515 -3.827250 -0.980485 33 34 0 -0.133227 -2.659407 2.341367 34 34 0 -0.841770 -4.425541 -2.165356 35 34 0 -4.289415 -3.321306 -0.008147 36 34 0 -2.968287 1.145991 1.416113 37 34 0 -3.764777 -0.501362 -3.090354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0147004 0.0143927 0.0118202 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4060.9942716236 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14564 LenP2D= 38200. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39636164 A.U. after 14 cycles Convg = 0.6894D-08 -V/T = 2.1786 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14564 LenP2D= 38200. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 -0.000167692 -0.000427660 0.000054572 2 48 -0.000116632 -0.000027061 0.000137156 3 48 -0.000063020 0.000022458 0.000072536 4 48 -0.000123417 0.000097941 0.000037034 5 48 -0.000149896 -0.000001680 -0.000712450 6 48 -0.000343423 -0.000007037 -0.000348485 7 48 0.000250847 -0.000001680 -0.000006048 8 48 0.000009735 0.000192680 -0.000329130 9 48 -0.000022382 -0.000016827 -0.000156639 10 48 0.000036189 -0.000157506 -0.000008301 11 48 0.000179226 -0.000173516 -0.000764941 12 48 -0.000157339 -0.000161171 -0.000237115 13 48 -0.000110208 0.000097475 0.000589775 14 16 0.002590553 -0.001794949 -0.001488476 15 6 -0.000918704 -0.005040455 -0.000965763 16 6 0.001791943 0.005627200 0.003266186 17 6 -0.002325564 -0.000235175 -0.002401765 18 6 0.002486358 0.002617855 0.000366673 19 8 -0.000710105 -0.001284620 -0.001626546 20 8 0.000157985 0.001188774 0.000681033 21 1 0.000861668 -0.001017320 -0.000773025 22 1 0.000395407 -0.001037200 -0.000012576 23 8 -0.002592917 -0.000520071 0.000401101 24 8 -0.001167376 0.000860239 0.000892310 25 34 -0.000240536 0.000344959 0.000574805 26 34 -0.000167507 -0.000355753 0.000212888 27 34 -0.000131901 -0.000093121 -0.000008905 28 34 0.000271916 -0.000187865 0.000394437 29 34 0.000051915 -0.000114680 -0.000080679 30 34 -0.000332933 -0.000281741 0.000271086 31 34 0.000037330 -0.000143416 -0.000819125 32 34 -0.000087070 0.000383783 0.000315797 33 34 0.000259444 0.000472648 0.000247849 34 34 0.000235545 0.000205781 0.000224758 35 34 -0.000102864 0.000834761 0.001115875 36 34 0.000112046 -0.000317247 0.000886308 37 34 0.000303377 0.000451199 -0.000002212 ------------------------------------------------------------------- Cartesian Forces: Max 0.005627200 RMS 0.001114830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008937504 RMS 0.001029108 Search for a local minimum. Step number 25 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 24 25 DE= -8.94D-04 DEPred=-1.43D-03 R= 6.24D-01 SS= 1.41D+00 RLast= 4.27D-01 DXNew= 2.8765D-01 1.2802D+00 Trust test= 6.24D-01 RLast= 4.27D-01 DXMaxT set to 2.88D-01 ITU= 1 0 0 -1 0 0 -1 0 -1 0 -1 1 1 1 1 0 1 1 1 1 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00227 0.00428 0.00901 0.00951 Eigenvalues --- 0.00979 0.01124 0.01233 0.01331 0.01357 Eigenvalues --- 0.01602 0.01750 0.01788 0.01824 0.01949 Eigenvalues --- 0.02019 0.02140 0.02654 0.02709 0.02936 Eigenvalues --- 0.03269 0.03832 0.04016 0.04072 0.04527 Eigenvalues --- 0.04739 0.04930 0.05111 0.06396 0.06697 Eigenvalues --- 0.06963 0.07131 0.07149 0.07427 0.07577 Eigenvalues --- 0.07633 0.07680 0.07736 0.07974 0.08089 Eigenvalues --- 0.08270 0.08794 0.08938 0.08965 0.09025 Eigenvalues --- 0.09057 0.09096 0.09133 0.09172 0.09430 Eigenvalues --- 0.09463 0.09539 0.09599 0.09628 0.09824 Eigenvalues --- 0.09936 0.10029 0.10100 0.10157 0.10501 Eigenvalues --- 0.10619 0.10978 0.11005 0.11060 0.11090 Eigenvalues --- 0.11221 0.11511 0.11754 0.11834 0.12031 Eigenvalues --- 0.12712 0.12962 0.13136 0.13529 0.14289 Eigenvalues --- 0.14680 0.15280 0.15590 0.15796 0.16037 Eigenvalues --- 0.16453 0.17101 0.18086 0.18268 0.18387 Eigenvalues --- 0.19298 0.19641 0.19810 0.22543 0.23917 Eigenvalues --- 0.24766 0.24856 0.25054 0.26807 0.28925 Eigenvalues --- 0.29999 0.38511 0.40282 0.43861 0.53762 Eigenvalues --- 0.55192 0.64186 0.70348 0.78670 0.81458 RFO step: Lambda=-9.52506501D-04 EMin= 1.87622386D-03 Quartic linear search produced a step of -0.21769. Iteration 1 RMS(Cart)= 0.06327539 RMS(Int)= 0.00303662 Iteration 2 RMS(Cart)= 0.00499955 RMS(Int)= 0.00003729 Iteration 3 RMS(Cart)= 0.00003333 RMS(Int)= 0.00003282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.59889 -0.00172 -0.00703 0.00035 -0.00669 5.59220 R2 5.22898 -0.00004 -0.00186 0.00267 0.00081 5.22979 R3 5.26924 -0.00077 0.00121 -0.00901 -0.00780 5.26144 R4 5.24561 -0.00009 -0.00188 0.00358 0.00169 5.24730 R5 5.10740 -0.00014 -0.00128 -0.00091 -0.00218 5.10521 R6 5.12406 -0.00010 -0.00139 0.00107 -0.00031 5.12374 R7 5.13121 -0.00032 -0.00126 -0.00170 -0.00296 5.12825 R8 5.10869 -0.00019 -0.00124 -0.00163 -0.00286 5.10583 R9 5.13320 -0.00020 -0.00141 0.00156 0.00017 5.13337 R10 5.10248 -0.00022 -0.00155 -0.00106 -0.00261 5.09987 R11 5.12699 -0.00017 -0.00139 0.00069 -0.00068 5.12631 R12 5.10053 0.00004 -0.00120 -0.00050 -0.00170 5.09883 R13 5.13204 -0.00005 -0.00151 0.00112 -0.00038 5.13166 R14 5.13629 -0.00043 0.00233 -0.00595 -0.00361 5.13267 R15 5.05710 -0.00058 -0.00131 0.00061 -0.00071 5.05639 R16 5.24396 -0.00027 -0.00265 -0.00083 -0.00348 5.24048 R17 5.10754 0.00009 0.00133 -0.00275 -0.00142 5.10612 R18 5.24368 0.00024 -0.00383 0.00272 -0.00111 5.24258 R19 5.06445 0.00014 -0.00059 0.00052 -0.00007 5.06438 R20 5.12354 0.00017 0.00126 -0.00151 -0.00025 5.12329 R21 5.25453 0.00018 -0.00402 0.00436 0.00034 5.25487 R22 5.08203 -0.00007 0.00075 -0.00179 -0.00103 5.08099 R23 5.08652 -0.00012 -0.00041 -0.00022 -0.00064 5.08589 R24 5.26678 -0.00077 -0.00222 -0.00627 -0.00849 5.25829 R25 5.11425 -0.00003 0.00186 -0.00549 -0.00362 5.11062 R26 5.10943 -0.00031 0.00199 -0.00686 -0.00487 5.10456 R27 5.25996 -0.00067 -0.00192 -0.00787 -0.00979 5.25017 R28 5.06624 -0.00033 -0.00112 -0.00101 -0.00214 5.06410 R29 5.04715 -0.00043 -0.00203 0.00203 0.00000 5.04715 R30 5.23919 -0.00012 -0.00272 -0.00076 -0.00347 5.23572 R31 5.13844 0.00001 0.00102 -0.00041 0.00062 5.13907 R32 5.08361 -0.00017 0.00135 -0.00626 -0.00491 5.07870 R33 5.10249 -0.00019 0.00094 -0.00477 -0.00385 5.09864 R34 5.06212 0.00030 0.00084 -0.00339 -0.00257 5.05955 R35 5.06102 0.00024 0.00124 -0.00446 -0.00324 5.05778 R36 5.08516 -0.00016 0.00148 -0.00596 -0.00448 5.08067 R37 5.09869 -0.00009 0.00105 -0.00396 -0.00292 5.09577 R38 3.69554 0.00164 -0.00525 0.01401 0.00876 3.70430 R39 2.44797 0.00672 -0.00208 0.01789 0.01581 2.46378 R40 2.78983 0.00051 0.00137 -0.00250 -0.00113 2.78869 R41 2.76425 0.00173 0.00067 -0.00108 -0.00041 2.76384 R42 2.59419 0.00053 0.00080 -0.00228 -0.00148 2.59271 R43 2.33994 0.00139 0.00037 -0.00032 0.00005 2.33999 R44 2.58127 0.00300 0.00033 -0.00004 0.00029 2.58156 R45 2.33150 0.00240 -0.00065 0.00521 0.00456 2.33606 R46 1.87208 0.00058 0.00019 0.00219 0.00238 1.87446 R47 1.86328 -0.00108 -0.00018 -0.00100 -0.00118 1.86210 A1 1.81007 0.00209 0.00252 0.00025 0.00276 1.81283 A2 1.54221 -0.00108 -0.00077 0.00234 0.00158 1.54379 A3 1.68082 -0.00149 -0.00159 -0.00452 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0.00096 0.00632 0.02254 0.02886 3.13591 D141 -0.01793 -0.00059 -0.00399 0.01493 0.01093 -0.00699 D142 -3.03431 -0.00057 -0.00082 0.00710 0.00630 -3.02802 D143 0.10825 -0.00062 -0.00016 0.01368 0.01350 0.12176 Item Value Threshold Converged? Maximum Force 0.008938 0.000450 NO RMS Force 0.001029 0.000300 NO Maximum Displacement 0.494824 0.001800 NO RMS Displacement 0.065318 0.001200 NO Predicted change in Energy=-6.191878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.441418 0.135145 2.649860 2 48 0 -1.876634 0.271493 -2.896280 3 48 0 2.378028 1.553929 -2.146878 4 48 0 1.304209 -2.811959 -1.980965 5 48 0 -3.850631 -1.285443 0.301132 6 48 0 -2.861784 2.850128 0.061533 7 48 0 0.813694 3.918980 0.755887 8 48 0 3.783109 1.023021 1.636507 9 48 0 2.890535 -2.744992 1.751873 10 48 0 -1.101109 -3.943741 1.060234 11 48 0 -0.864876 4.430087 -2.153482 12 48 0 -2.912522 -3.785117 -1.807678 13 48 0 5.070193 -1.355388 -0.394348 14 16 0 -1.158098 -0.084946 5.512582 15 6 0 -3.064541 -0.534945 5.438537 16 6 0 -2.915346 0.719765 5.759909 17 6 0 -3.517258 2.031029 5.999436 18 6 0 -3.911939 -1.683838 5.064790 19 8 0 -3.315168 -2.366035 4.042677 20 8 0 -2.555034 3.000827 6.125958 21 1 0 -3.849924 -3.101044 3.645557 22 1 0 -2.951258 3.889338 6.282569 23 8 0 -4.983411 -1.967011 5.612445 24 8 0 -4.738185 2.222607 6.076539 25 34 0 -1.566894 5.185436 0.474600 26 34 0 1.791286 4.172831 -1.834959 27 34 0 1.511939 2.095054 2.603887 28 34 0 -2.909936 2.760740 -2.710860 29 34 0 0.743132 -0.400234 -3.088962 30 34 0 4.779231 1.258804 -0.950931 31 34 0 5.043944 -1.246227 2.394612 32 34 0 3.604326 -3.582207 -0.799276 33 34 0 0.408946 -2.514624 2.736760 34 34 0 -0.461830 -4.815708 -1.490716 35 34 0 -3.816398 -3.932237 0.909801 36 34 0 -2.991642 0.784100 1.763541 37 34 0 -3.960974 -1.412435 -2.466902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.730455 0.000000 3 Cd 5.742031 4.506484 0.000000 4 Cd 5.759964 4.523632 4.499066 0.000000 5 Cd 4.376908 4.067451 7.269867 5.840428 0.000000 6 Cd 4.464162 4.045805 5.832053 7.320282 4.258893 7 Cd 4.413598 5.820683 4.057912 7.282617 7.003481 8 Cd 4.434167 7.289969 4.070641 5.825644 8.086174 9 Cd 4.494829 7.309612 5.826118 4.056476 7.048280 10 Cd 4.427123 5.832979 7.253575 4.039230 3.899058 11 Cd 6.457394 4.343881 4.334599 7.561873 6.899792 12 Cd 6.429966 4.325992 7.523988 4.331037 3.402278 13 Cd 6.470453 7.560742 4.333964 4.338385 8.948166 14 S 2.959264 8.447029 8.594034 8.345825 5.987498 15 C 3.886710 8.457580 9.566790 8.906166 5.251107 16 C 4.016777 8.729804 9.551592 9.497308 5.890150 17 C 4.926949 9.215280 10.066998 10.506564 6.601575 18 C 4.602728 8.446563 10.102226 8.838752 4.780682 19 O 4.056388 7.561420 9.278426 7.604062 3.931102 20 O 4.976219 9.450411 9.740042 10.696001 7.347060 21 H 4.804398 7.619942 9.695796 7.635863 3.805468 22 H 5.795674 9.924459 10.242607 11.458725 7.960202 23 O 5.815984 9.330669 11.260324 9.894847 5.473370 24 O 5.878931 9.618045 10.895513 11.259696 6.815386 25 Se 5.612832 5.967043 5.968450 8.844849 6.864242 26 Se 6.434398 5.458982 2.701890 7.003275 8.135531 27 Se 2.767483 6.712648 4.859289 6.718839 6.744449 28 Se 6.459462 2.701563 5.453167 7.024724 5.131139 29 Se 5.884205 2.711368 2.716462 2.712726 5.777454 30 Se 6.440768 7.004263 2.698733 5.450491 9.083797 31 Se 5.662379 8.842592 5.964320 5.965133 9.137705 32 Se 6.487164 7.020638 5.449746 2.698185 7.877969 33 Se 2.784232 6.687112 6.654347 4.811116 5.058375 34 Se 6.454126 5.464147 7.004829 2.715557 5.211282 35 Se 5.564342 5.993353 8.821124 5.985998 2.716094 36 Se 2.776751 4.818708 6.687105 6.738495 2.675726 37 Se 6.400276 2.713753 7.006046 5.469640 2.773141 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.890207 0.000000 8 Cd 7.069191 4.240223 0.000000 9 Cd 8.200719 7.050801 3.874006 0.000000 10 Cd 7.089008 8.098240 6.989736 4.224759 0.000000 11 Cd 3.374937 3.397536 6.897526 8.990921 8.972445 12 Cd 6.893693 8.933625 8.933760 6.886780 3.395776 13 Cd 8.989464 6.874576 3.381981 3.359788 6.848383 14 S 6.421147 6.522694 6.377074 6.132716 5.892109 15 C 6.357043 7.536934 7.985800 7.344300 5.885958 16 C 6.083814 7.012913 7.871703 7.859844 6.864888 17 C 6.029864 7.058067 8.564262 9.050524 8.119813 18 C 6.833173 8.502343 8.848388 7.640362 5.389285 19 O 6.577494 8.206821 8.225624 6.625869 4.035614 20 O 6.074047 6.405388 8.014920 9.044406 8.717941 21 H 7.016986 8.909560 8.905469 7.010464 3.866525 22 H 6.307872 6.687298 8.669104 9.933181 9.594424 23 O 7.649755 9.583187 10.079695 8.803880 6.300981 24 O 6.332057 7.874667 9.683250 10.078549 8.741595 25 Se 2.702041 2.711131 6.877372 9.186500 9.159792 26 Se 5.195891 2.780756 5.093107 7.869561 9.089931 27 Se 5.114993 2.688746 2.691336 5.104166 6.758546 28 Se 2.774252 5.217784 8.167993 9.158304 7.902093 29 Se 5.786700 5.783031 5.796307 5.791624 5.759643 30 Se 7.870356 5.071021 2.782569 5.186782 8.104916 31 Se 9.204560 6.874577 2.704426 2.701218 6.842428 32 Se 9.161141 8.153157 5.212786 2.778271 5.072435 33 Se 6.828988 6.743808 5.011035 2.679806 2.670839 34 Se 8.181339 9.108730 7.867007 5.103000 2.770623 35 Se 6.901545 9.116088 9.101384 6.863060 2.719477 36 Se 2.679956 5.032239 6.780153 6.859639 5.140160 37 Se 5.076480 7.849065 9.096166 8.155793 5.198752 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.473606 0.000000 13 Cd 8.472976 8.463145 0.000000 14 S 8.901687 8.387817 8.677411 0.000000 15 C 9.334282 7.943197 10.043385 1.960231 0.000000 16 C 8.977341 8.806948 10.293200 1.948500 1.303777 17 C 8.902846 9.754193 11.229097 3.206246 2.665291 18 C 9.938215 7.255689 10.516120 3.215683 1.475713 19 O 9.517541 6.033455 9.540591 3.466545 2.316060 20 O 8.570212 10.446024 10.937783 3.442333 3.637833 21 H 9.962795 5.575343 9.946690 4.452927 3.227456 22 H 8.707028 11.151272 11.680413 4.427555 4.505497 23 O 10.871744 7.915322 11.727345 4.264406 2.400650 24 O 9.359953 10.079021 12.283269 4.296495 3.288194 25 Se 2.823153 9.353626 9.358866 7.302417 7.720516 26 Se 2.687533 9.244214 6.586942 8.989654 9.932067 27 Se 5.808113 8.579870 5.792766 4.510212 5.991353 28 Se 2.698084 6.607873 9.273144 8.876477 8.791934 29 Se 5.176177 5.144212 5.186205 8.814796 9.339955 30 Se 6.584763 9.237868 2.688577 8.878882 10.274610 31 Se 9.371225 9.349361 2.791219 7.038156 8.690163 32 Se 9.273860 6.597526 2.696564 8.645870 9.626521 33 Se 8.588719 5.770461 5.733663 4.008010 4.825334 34 Se 9.278277 2.677400 6.616579 8.480040 8.550649 35 Se 9.382091 2.867635 9.344114 6.561539 5.711072 36 Se 5.758422 5.799795 8.615515 4.262913 3.905226 37 Se 6.619601 2.676462 9.266106 8.560987 8.004346 16 17 18 19 20 16 C 0.000000 17 C 1.462561 0.000000 18 C 2.693269 3.850918 0.000000 19 O 3.553998 4.817045 1.366105 0.000000 20 O 2.338175 1.372003 4.991329 5.806985 0.000000 21 H 4.465703 5.655934 2.006624 0.991921 6.712821 22 H 3.212578 1.963119 5.784997 6.654265 0.985379 23 O 3.393730 4.275943 1.236190 2.325173 5.553389 24 O 2.383596 1.238268 4.119057 5.217011 2.318236 25 Se 7.049470 6.654173 8.588131 8.533015 6.138956 26 Se 9.579043 9.702871 10.697378 10.167559 9.145506 27 Se 5.608275 6.068499 7.053689 6.728477 5.455793 28 Se 8.713181 8.761881 9.012159 8.488716 8.847200 29 Se 9.640610 10.327678 9.476338 8.437680 10.361460 30 Se 10.224111 10.850607 10.971986 10.178157 10.339654 31 Se 8.862316 9.850348 9.355704 8.593302 9.471266 32 Se 10.199803 11.333484 9.720356 8.532466 11.368066 33 Se 5.536390 6.835429 4.977949 3.949243 7.119834 34 Se 9.446309 10.597916 8.042793 6.690357 11.112761 35 Se 6.780602 7.845662 4.725289 3.538239 8.767367 36 Se 3.997613 4.446786 4.223258 3.901600 4.912757 37 Se 8.562711 9.150585 7.536740 6.610676 9.761700 21 22 23 24 25 21 H 0.000000 22 H 7.525084 0.000000 23 O 2.537613 6.235025 0.000000 24 O 5.919454 2.452254 4.222370 0.000000 25 Se 9.161492 6.109732 9.446033 7.086407 0.000000 26 Se 10.713009 9.405655 11.792286 10.441703 4.199619 27 Se 7.538839 6.055765 8.230515 7.151198 4.854228 28 Se 8.697593 9.064061 9.794301 8.991688 4.222566 29 Se 8.587448 10.948723 10.533877 10.996841 7.016758 30 Se 10.705059 10.908881 12.198073 11.869939 7.597623 31 Se 9.170937 10.267108 10.555654 11.012694 9.421035 32 Se 8.692174 12.204597 10.838278 12.270704 10.258452 33 Se 4.394061 8.054469 6.135712 7.751673 8.265121 34 Se 6.387531 11.933107 8.889020 11.184294 10.252147 35 Se 2.859435 9.528491 5.228662 8.088694 9.401150 36 Se 4.401474 5.483224 5.133207 4.870488 4.802398 37 Se 6.342388 10.280154 8.162646 9.317079 7.610253 26 27 28 29 30 26 Se 0.000000 27 Se 4.909026 0.000000 28 Se 4.986250 6.945693 0.000000 29 Se 4.856344 6.263071 4.845578 0.000000 30 Se 4.266249 4.900127 8.029723 4.859390 0.000000 31 Se 7.604949 4.866520 10.265760 7.020133 4.187829 32 Se 8.031213 6.941967 9.291003 4.853250 4.983853 33 Se 8.217879 4.741665 8.277741 6.206557 6.851074 34 Se 9.273019 8.271649 8.055094 4.847961 8.041131 35 Se 10.230932 8.221274 7.663341 7.018152 10.212447 36 Se 6.878161 4.765189 4.892243 6.236824 8.245009 37 Se 8.042578 8.244281 4.310404 4.851817 9.264171 31 32 33 34 35 31 Se 0.000000 32 Se 4.210728 0.000000 33 Se 4.817583 4.884029 0.000000 34 Se 7.625649 4.305024 4.891298 0.000000 35 Se 9.376832 7.623031 4.816735 4.218546 0.000000 36 Se 8.312108 8.315015 4.836604 6.953272 4.863428 37 Se 10.234769 8.045039 6.883975 4.977872 4.215735 36 37 36 Se 0.000000 37 Se 4.864260 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.609002 0.054539 2.469549 2 48 0 -1.525592 0.789726 -3.139148 3 48 0 2.719081 1.682951 -1.917142 4 48 0 1.350107 -2.589206 -2.257997 5 48 0 -3.878207 -0.895864 -0.281152 6 48 0 -2.602157 3.160350 -0.042426 7 48 0 1.057889 3.889054 1.056105 8 48 0 3.738934 0.715045 1.902959 9 48 0 2.593922 -2.972117 1.584047 10 48 0 -1.389093 -3.806764 0.449348 11 48 0 -0.313948 4.779637 -1.921844 12 48 0 -2.919847 -3.260190 -2.532153 13 48 0 5.045019 -1.561516 -0.229928 14 16 0 -1.594102 -0.366125 5.228147 15 6 0 -3.511509 -0.665869 4.952084 16 6 0 -3.309809 0.540799 5.402754 17 6 0 -3.843415 1.866341 5.714663 18 6 0 -4.395363 -1.711260 4.401005 19 8 0 -3.754879 -2.341888 3.372253 20 8 0 -2.834902 2.747382 6.013096 21 1 0 -4.298739 -2.997153 2.863578 22 1 0 -3.184401 3.645217 6.219773 23 8 0 -5.528184 -1.962256 4.827485 24 8 0 -5.051078 2.139838 5.707034 25 34 0 -1.199196 5.347682 0.698052 26 34 0 2.279943 4.299793 -1.407730 27 34 0 1.465080 1.861292 2.774165 28 34 0 -2.405597 3.321990 -2.804981 29 34 0 1.051045 -0.053603 -3.174600 30 34 0 4.977908 1.106167 -0.557662 31 34 0 4.774327 -1.699502 2.544706 32 34 0 3.478544 -3.629198 -0.966341 33 34 0 0.054076 -2.647925 2.374896 34 34 0 -0.580818 -4.492884 -2.110395 35 34 0 -4.073066 -3.581629 0.073627 36 34 0 -3.020619 0.966201 1.438373 37 34 0 -3.746315 -0.767376 -3.048173 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0147734 0.0144620 0.0118285 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4069.8108618713 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14588 LenP2D= 38337. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39690533 A.U. after 13 cycles Convg = 0.5897D-08 -V/T = 2.1787 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14588 LenP2D= 38337. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000123312 -0.000435836 0.000207417 2 48 0.000073000 -0.000059969 0.000005415 3 48 -0.000027135 -0.000124525 0.000002313 4 48 -0.000094675 0.000050105 0.000043026 5 48 -0.000386812 -0.000311112 -0.000615713 6 48 -0.000176987 0.000396774 -0.000340528 7 48 -0.000009366 0.000110425 -0.000005579 8 48 -0.000323263 0.000655050 -0.000116657 9 48 -0.000615440 -0.000343602 0.000063120 10 48 -0.000239500 -0.000129748 0.000078602 11 48 -0.000207354 0.000115085 0.000788586 12 48 -0.000275779 -0.000227662 0.000849323 13 48 0.000465563 -0.000187331 -0.001175845 14 16 -0.001846251 -0.000375316 -0.000503508 15 6 0.001390900 0.004662066 0.000695986 16 6 0.001465611 -0.005772184 -0.001919238 17 6 -0.001601505 -0.000621512 0.000883476 18 6 0.000822607 -0.000179126 0.002248207 19 8 -0.000199356 -0.002205261 -0.002702718 20 8 0.000156107 0.001552872 0.000497250 21 1 0.000353924 0.000897568 0.000379911 22 1 0.000463744 -0.000091368 -0.000405436 23 8 -0.000238122 0.001109185 -0.001131130 24 8 -0.000812800 0.000824418 0.000172654 25 34 0.000172464 -0.000202693 -0.000750087 26 34 -0.000165310 -0.000124050 0.000089633 27 34 -0.000037957 -0.000135583 -0.000062595 28 34 0.000157970 -0.000064700 0.000246738 29 34 0.000008457 -0.000062257 -0.000042032 30 34 -0.000273939 0.000163369 -0.000063653 31 34 0.000542590 -0.000123388 0.001233473 32 34 -0.000138848 0.000036277 -0.000051611 33 34 0.000444956 0.000219497 0.000159099 34 34 0.000235817 0.000092807 -0.000014899 35 34 0.000424547 0.000981303 0.000491611 36 34 0.000258197 -0.000526353 0.000918956 37 34 0.000110633 0.000436776 -0.000153567 ------------------------------------------------------------------- Cartesian Forces: Max 0.005772184 RMS 0.000987810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007843907 RMS 0.000789106 Search for a local minimum. Step number 26 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 26 DE= -5.44D-04 DEPred=-6.19D-04 R= 8.78D-01 SS= 1.41D+00 RLast= 2.99D-01 DXNew= 4.8376D-01 8.9832D-01 Trust test= 8.78D-01 RLast= 2.99D-01 DXMaxT set to 4.84D-01 ITU= 1 1 0 0 -1 0 0 -1 0 -1 0 -1 1 1 1 1 0 1 1 1 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00233 0.00446 0.00902 0.00960 Eigenvalues --- 0.00983 0.01137 0.01325 0.01354 0.01525 Eigenvalues --- 0.01595 0.01749 0.01789 0.01846 0.01986 Eigenvalues --- 0.02028 0.02161 0.02662 0.02707 0.02919 Eigenvalues --- 0.03261 0.03883 0.04025 0.04137 0.04526 Eigenvalues --- 0.04772 0.04921 0.05127 0.06501 0.06772 Eigenvalues --- 0.06983 0.07135 0.07281 0.07423 0.07601 Eigenvalues --- 0.07648 0.07676 0.07754 0.07984 0.08087 Eigenvalues --- 0.08221 0.08793 0.08932 0.08968 0.09010 Eigenvalues --- 0.09053 0.09113 0.09155 0.09187 0.09430 Eigenvalues --- 0.09474 0.09481 0.09597 0.09621 0.09773 Eigenvalues --- 0.09964 0.10039 0.10120 0.10186 0.10504 Eigenvalues --- 0.10625 0.10982 0.11028 0.11063 0.11096 Eigenvalues --- 0.11376 0.11578 0.11759 0.11876 0.12108 Eigenvalues --- 0.12722 0.12966 0.13114 0.13485 0.14306 Eigenvalues --- 0.14684 0.15210 0.15567 0.15844 0.16010 Eigenvalues --- 0.16833 0.17514 0.18036 0.18270 0.18367 Eigenvalues --- 0.19284 0.19604 0.19765 0.22360 0.24242 Eigenvalues --- 0.24709 0.24951 0.25536 0.26939 0.29077 Eigenvalues --- 0.32529 0.37712 0.41335 0.42908 0.52341 Eigenvalues --- 0.54022 0.57634 0.75503 0.79623 0.84406 RFO step: Lambda=-9.41235286D-04 EMin= 1.36330075D-03 Quartic linear search produced a step of -0.03037. Iteration 1 RMS(Cart)= 0.05346852 RMS(Int)= 0.00301122 Iteration 2 RMS(Cart)= 0.00459061 RMS(Int)= 0.00003004 Iteration 3 RMS(Cart)= 0.00002958 RMS(Int)= 0.00002408 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.59220 -0.00171 0.00020 -0.00775 -0.00755 5.58465 R2 5.22979 0.00002 -0.00002 0.00122 0.00119 5.23098 R3 5.26144 -0.00039 0.00024 -0.01318 -0.01294 5.24850 R4 5.24730 -0.00029 -0.00005 0.00032 0.00027 5.24757 R5 5.10521 0.00001 0.00007 -0.00100 -0.00093 5.10428 R6 5.12374 -0.00011 0.00001 -0.00263 -0.00261 5.12113 R7 5.12825 -0.00012 0.00009 -0.00471 -0.00462 5.12363 R8 5.10583 0.00001 0.00009 -0.00322 -0.00313 5.10270 R9 5.13337 -0.00010 -0.00001 -0.00095 -0.00095 5.13242 R10 5.09987 -0.00006 0.00008 -0.00440 -0.00432 5.09554 R11 5.12631 -0.00001 0.00002 -0.00149 -0.00146 5.12484 R12 5.09883 0.00017 0.00005 -0.00152 -0.00147 5.09736 R13 5.13166 0.00005 0.00001 0.00000 0.00001 5.13167 R14 5.13267 -0.00068 0.00011 -0.00770 -0.00759 5.12508 R15 5.05639 -0.00050 0.00002 -0.00379 -0.00377 5.05262 R16 5.24048 -0.00063 0.00011 -0.00656 -0.00646 5.23402 R17 5.10612 -0.00030 0.00004 -0.00126 -0.00122 5.10490 R18 5.24258 -0.00048 0.00003 -0.00432 -0.00428 5.23829 R19 5.06438 0.00023 0.00000 0.00260 0.00261 5.06699 R20 5.12329 -0.00011 0.00001 0.00024 0.00025 5.12354 R21 5.25487 -0.00057 -0.00001 -0.00238 -0.00239 5.25248 R22 5.08099 -0.00004 0.00003 0.00094 0.00097 5.08196 R23 5.08589 -0.00007 0.00002 0.00088 0.00090 5.08679 R24 5.25829 0.00062 0.00026 -0.00049 -0.00023 5.25806 R25 5.11062 0.00063 0.00011 0.00347 0.00357 5.11419 R26 5.10456 0.00047 0.00015 0.00190 0.00204 5.10660 R27 5.25017 0.00076 0.00030 -0.00252 -0.00222 5.24795 R28 5.06410 -0.00022 0.00006 -0.00462 -0.00456 5.05954 R29 5.04715 -0.00057 0.00000 -0.00087 -0.00087 5.04628 R30 5.23572 -0.00047 0.00011 -0.00469 -0.00459 5.23113 R31 5.13907 -0.00029 -0.00002 0.00341 0.00339 5.14246 R32 5.07870 0.00002 0.00015 -0.00554 -0.00539 5.07331 R33 5.09864 -0.00002 0.00012 -0.00459 -0.00448 5.09416 R34 5.05955 0.00037 0.00008 -0.00016 -0.00008 5.05947 R35 5.05778 0.00047 0.00010 0.00029 0.00038 5.05816 R36 5.08067 0.00011 0.00014 -0.00331 -0.00317 5.07750 R37 5.09577 0.00009 0.00009 -0.00228 -0.00219 5.09358 R38 3.70430 -0.00175 -0.00027 0.00558 0.00532 3.70962 R39 2.46378 -0.00416 -0.00048 0.00277 0.00229 2.46607 R40 2.78869 0.00016 0.00003 -0.00573 -0.00570 2.78300 R41 2.76384 0.00243 0.00001 0.00854 0.00855 2.77239 R42 2.59271 0.00148 0.00005 0.00216 0.00221 2.59492 R43 2.33999 0.00094 0.00000 0.00057 0.00057 2.34056 R44 2.58156 0.00245 -0.00001 0.00546 0.00545 2.58701 R45 2.33606 -0.00055 -0.00014 0.00285 0.00272 2.33878 R46 1.87446 -0.00101 -0.00007 0.00018 0.00010 1.87456 R47 1.86210 -0.00033 0.00004 -0.00135 -0.00131 1.86079 A1 1.81283 0.00244 -0.00008 0.00881 0.00869 1.82152 A2 1.54379 -0.00096 -0.00005 -0.00465 -0.00464 1.53915 A3 1.67472 -0.00193 0.00019 -0.01320 -0.01296 1.66176 A4 2.04759 0.00015 -0.00002 -0.00033 -0.00038 2.04722 A5 2.06852 -0.00016 0.00009 -0.00520 -0.00512 2.06340 A6 2.10935 0.00021 -0.00010 0.00933 0.00921 2.11855 A7 2.21769 0.00007 -0.00004 0.00214 0.00211 2.21980 A8 1.84120 -0.00016 0.00005 -0.00189 -0.00185 1.83934 A9 2.21384 0.00009 -0.00002 0.00022 0.00020 2.21404 A10 2.22260 0.00002 -0.00005 0.00276 0.00272 2.22532 A11 1.82147 -0.00013 0.00007 -0.00381 -0.00375 1.81772 A12 2.22750 0.00013 -0.00003 0.00153 0.00149 2.22899 A13 2.22559 -0.00006 -0.00002 0.00026 0.00022 2.22581 A14 2.20835 -0.00010 -0.00003 0.00169 0.00166 2.21001 A15 1.83868 0.00016 0.00004 -0.00094 -0.00091 1.83777 A16 2.24874 -0.00079 0.00015 -0.01135 -0.01120 2.23754 A17 1.75134 0.00041 -0.00014 0.00592 0.00578 1.75711 A18 2.20649 0.00031 -0.00006 0.00526 0.00521 2.21169 A19 1.76087 -0.00031 -0.00012 -0.00058 -0.00071 1.76016 A20 2.20486 0.00044 0.00008 -0.00130 -0.00123 2.20362 A21 2.22557 -0.00020 0.00004 -0.00211 -0.00209 2.22348 A22 1.74100 -0.00039 -0.00010 -0.00265 -0.00275 1.73825 A23 2.23473 0.00043 0.00000 0.00308 0.00308 2.23781 A24 2.22812 -0.00003 0.00004 -0.00058 -0.00053 2.22759 A25 2.21753 -0.00023 -0.00008 0.00196 0.00188 2.21941 A26 2.24836 -0.00036 -0.00004 -0.00143 -0.00147 2.24690 A27 1.73642 0.00055 0.00014 0.00014 0.00027 1.73669 A28 1.75267 0.00058 0.00011 0.00262 0.00273 1.75540 A29 2.21816 -0.00021 -0.00005 -0.00145 -0.00151 2.21665 A30 2.21592 -0.00046 -0.00005 -0.00008 -0.00013 2.21579 A31 2.23431 0.00012 -0.00002 0.00048 0.00045 2.23476 A32 2.21052 -0.00033 0.00009 -0.00310 -0.00301 2.20751 A33 1.75258 0.00019 -0.00010 0.00095 0.00085 1.75342 A34 2.36653 -0.00032 -0.00004 -0.00099 -0.00104 2.36549 A35 2.38759 -0.00017 -0.00003 -0.00140 -0.00145 2.38614 A36 2.36461 0.00008 0.00001 0.00050 0.00046 2.36508 A37 1.78858 -0.00784 0.00034 -0.00773 -0.00739 1.78119 A38 1.22225 0.00051 -0.00014 0.00013 -0.00006 1.22219 A39 2.41398 0.00017 0.00002 0.00904 0.00901 2.42299 A40 2.64116 -0.00069 0.00025 -0.00699 -0.00683 2.63433 A41 2.59844 -0.00140 0.00059 -0.01841 -0.01782 2.58062 A42 1.93928 -0.00001 0.00006 -0.00203 -0.00198 1.93730 A43 2.15879 0.00083 -0.00004 0.00420 0.00416 2.16294 A44 2.18512 -0.00082 -0.00003 -0.00216 -0.00219 2.18293 A45 1.90437 0.00161 0.00007 0.01192 0.01190 1.91627 A46 2.16984 -0.00099 -0.00012 -0.00446 -0.00467 2.16517 A47 2.20894 -0.00060 0.00005 -0.00728 -0.00732 2.20162 A48 2.01980 -0.00030 -0.00027 -0.00235 -0.00262 2.01718 A49 1.94982 0.00070 0.00011 0.00284 0.00295 1.95276 A50 1.60373 -0.00015 0.00007 0.00072 0.00079 1.60452 A51 1.66636 0.00008 -0.00007 0.00336 0.00330 1.66966 A52 1.86892 0.00020 0.00003 -0.00019 -0.00016 1.86876 A53 1.34048 -0.00016 -0.00016 -0.00071 -0.00088 1.33960 A54 1.88444 -0.00007 0.00003 -0.00049 -0.00047 1.88397 A55 1.89601 -0.00009 0.00004 -0.00306 -0.00304 1.89297 A56 1.81554 0.00009 0.00006 -0.00342 -0.00337 1.81217 A57 1.66256 0.00014 -0.00008 0.00435 0.00428 1.66684 A58 1.86958 0.00016 0.00003 -0.00024 -0.00021 1.86937 A59 1.32891 -0.00024 -0.00017 -0.00147 -0.00164 1.32727 A60 1.95913 -0.00009 0.00012 -0.00523 -0.00513 1.95400 A61 1.97259 0.00007 0.00009 -0.00300 -0.00295 1.96964 A62 1.95349 -0.00002 0.00010 -0.00383 -0.00375 1.94974 A63 1.67380 0.00006 -0.00003 0.00116 0.00113 1.67493 A64 1.86958 -0.00013 0.00001 -0.00106 -0.00108 1.86850 A65 1.33239 0.00023 0.00013 0.00610 0.00623 1.33863 A66 1.59800 -0.00008 -0.00005 -0.00269 -0.00275 1.59525 A67 1.66806 0.00014 -0.00005 0.00092 0.00087 1.66893 A68 1.86861 -0.00002 0.00001 -0.00088 -0.00090 1.86771 A69 1.32114 0.00021 0.00015 0.00470 0.00484 1.32598 A70 1.93176 -0.00002 0.00001 -0.00030 -0.00031 1.93144 A71 1.89333 -0.00024 0.00009 -0.00707 -0.00698 1.88634 A72 1.82024 0.00036 0.00004 0.00025 0.00030 1.82054 A73 1.65495 -0.00011 -0.00002 0.00055 0.00054 1.65549 A74 1.86489 0.00012 0.00004 -0.00135 -0.00132 1.86358 A75 1.34556 0.00004 -0.00015 0.00122 0.00106 1.34661 A76 1.59990 0.00047 0.00000 0.00628 0.00625 1.60616 A77 1.86349 0.00011 0.00007 -0.00231 -0.00224 1.86125 A78 1.91600 0.00005 -0.00006 0.00522 0.00516 1.92116 A79 1.83871 -0.00015 0.00005 -0.00424 -0.00421 1.83450 A80 1.66991 -0.00017 0.00001 -0.00121 -0.00121 1.66871 A81 1.86313 -0.00002 0.00002 0.00082 0.00083 1.86395 A82 1.34812 -0.00015 -0.00010 -0.00366 -0.00377 1.34435 D1 2.56879 -0.00030 0.00129 -0.02197 -0.02070 2.54810 D2 -1.65859 -0.00016 0.00125 -0.02267 -0.02147 -1.68006 D3 0.45093 -0.00011 0.00115 -0.01418 -0.01298 0.43795 D4 -2.24776 0.00045 -0.00014 0.00461 0.00448 -2.24327 D5 2.07679 0.00042 -0.00024 0.01032 0.01011 2.08689 D6 2.36827 0.00020 -0.00004 0.00533 0.00528 2.37356 D7 0.40963 0.00017 -0.00013 0.01105 0.01091 0.42054 D8 -0.41834 -0.00041 0.00007 -0.00786 -0.00776 -0.42610 D9 -2.37698 -0.00044 -0.00003 -0.00214 -0.00214 -2.37912 D10 -2.24379 -0.00232 0.00026 -0.01951 -0.01924 -2.26303 D11 2.05230 -0.00261 0.00016 -0.01568 -0.01553 2.03677 D12 -0.41420 -0.00005 0.00014 -0.01203 -0.01190 -0.42610 D13 -2.40130 -0.00033 0.00003 -0.00821 -0.00819 -2.40949 D14 2.36367 0.00049 0.00008 -0.00168 -0.00156 2.36211 D15 0.37657 0.00021 -0.00003 0.00214 0.00215 0.37872 D16 -1.96245 0.00185 0.00003 0.00484 0.00491 -1.95754 D17 2.33605 0.00194 -0.00003 0.00847 0.00850 2.34455 D18 2.41265 0.00020 -0.00002 0.00411 0.00407 2.41672 D19 0.42797 0.00029 -0.00007 0.00775 0.00766 0.43563 D20 -0.36097 -0.00041 0.00007 -0.00739 -0.00736 -0.36832 D21 -2.34565 -0.00032 0.00001 -0.00375 -0.00376 -2.34942 D22 -1.57960 0.00018 0.00012 -0.00489 -0.00477 -1.58438 D23 -0.23406 -0.00003 -0.00008 -0.00515 -0.00523 -0.23929 D24 1.41461 0.00013 0.00002 -0.00164 -0.00163 1.41298 D25 2.76015 -0.00008 -0.00018 -0.00191 -0.00209 2.75806 D26 0.38434 -0.00015 -0.00019 0.00541 0.00520 0.38954 D27 2.61399 -0.00019 0.00013 -0.00687 -0.00673 2.60727 D28 -2.57949 -0.00007 -0.00007 0.00161 0.00151 -2.57797 D29 -0.34983 -0.00010 0.00025 -0.01067 -0.01042 -0.36025 D30 -1.44331 0.00007 -0.00003 0.00324 0.00321 -1.44010 D31 -2.81088 0.00028 0.00007 0.00739 0.00747 -2.80341 D32 1.55133 0.00002 -0.00013 0.00669 0.00656 1.55789 D33 0.18376 0.00023 -0.00003 0.01084 0.01082 0.19458 D34 1.55561 -0.00003 -0.00007 0.00316 0.00310 1.55871 D35 0.19686 0.00010 0.00012 0.00293 0.00306 0.19992 D36 -1.43166 -0.00010 0.00000 0.00002 0.00002 -1.43164 D37 -2.79041 0.00003 0.00019 -0.00022 -0.00002 -2.79043 D38 -0.36296 0.00011 0.00017 -0.00422 -0.00404 -0.36700 D39 -2.60272 0.00010 -0.00014 0.00748 0.00731 -2.59540 D40 2.58949 0.00017 0.00009 -0.00076 -0.00064 2.58885 D41 0.34974 0.00016 -0.00021 0.01094 0.01071 0.36045 D42 1.43708 -0.00005 0.00007 -0.00214 -0.00207 1.43501 D43 2.78958 0.00021 0.00019 0.00455 0.00474 2.79432 D44 -1.54960 -0.00011 0.00014 -0.00544 -0.00531 -1.55490 D45 -0.19711 0.00015 0.00026 0.00125 0.00151 -0.19560 D46 -2.59886 -0.00005 -0.00011 -0.00001 -0.00013 -2.59900 D47 -0.36626 -0.00012 0.00021 -0.01299 -0.01276 -0.37902 D48 0.36374 -0.00001 -0.00021 0.00842 0.00821 0.37195 D49 2.59634 -0.00008 0.00011 -0.00455 -0.00441 2.59192 D50 1.56429 0.00010 -0.00013 0.00768 0.00755 1.57185 D51 0.22530 -0.00016 -0.00027 0.00252 0.00226 0.22756 D52 -1.42840 0.00008 -0.00004 0.00046 0.00042 -1.42797 D53 -2.76739 -0.00017 -0.00018 -0.00470 -0.00487 -2.77226 D54 -1.56893 -0.00009 0.00013 -0.00808 -0.00795 -1.57688 D55 -0.20832 -0.00008 -0.00003 -0.00667 -0.00671 -0.21503 D56 1.42569 -0.00007 0.00005 -0.00111 -0.00106 1.42463 D57 2.78630 -0.00006 -0.00011 0.00030 0.00018 2.78648 D58 -1.08174 -0.00028 0.00024 -0.00585 -0.00561 -1.08735 D59 1.66196 -0.00028 0.00009 -0.00381 -0.00374 1.65822 D60 0.85064 0.00015 -0.00015 0.00455 0.00437 0.85501 D61 2.88732 0.00018 -0.00017 0.00742 0.00723 2.89455 D62 -1.79746 0.00023 0.00003 0.00344 0.00347 -1.79399 D63 0.23922 0.00026 0.00001 0.00631 0.00633 0.24556 D64 -2.24707 0.00026 0.00002 0.00127 0.00130 -2.24577 D65 -0.39828 0.00027 0.00004 0.00223 0.00226 -0.39603 D66 0.51008 -0.00008 -0.00005 -0.00203 -0.00208 0.50799 D67 2.35886 -0.00008 -0.00004 -0.00108 -0.00112 2.35774 D68 -1.67046 -0.00043 -0.00011 0.00069 0.00059 -1.66987 D69 1.04666 -0.00069 -0.00009 -0.00846 -0.00856 1.03810 D70 2.23949 0.00001 0.00000 -0.00322 -0.00322 2.23627 D71 0.38306 -0.00012 -0.00004 -0.00194 -0.00197 0.38109 D72 -0.47052 0.00005 -0.00003 0.00579 0.00577 -0.46475 D73 -2.32695 -0.00008 -0.00007 0.00708 0.00701 -2.31994 D74 -0.87249 0.00015 0.00011 0.00096 0.00107 -0.87142 D75 -2.87307 0.00009 0.00003 0.00342 0.00347 -2.86960 D76 1.73406 -0.00013 0.00009 -0.01015 -0.01004 1.72402 D77 -0.26652 -0.00019 0.00002 -0.00768 -0.00764 -0.27416 D78 1.67184 0.00041 0.00008 0.00062 0.00070 1.67254 D79 -1.07126 0.00043 0.00020 0.00149 0.00169 -1.06958 D80 -2.24876 -0.00007 0.00003 0.00079 0.00082 -2.24795 D81 -0.39355 0.00011 0.00007 -0.00016 -0.00009 -0.39364 D82 0.49650 0.00006 -0.00010 0.00112 0.00102 0.49752 D83 2.35171 0.00023 -0.00006 0.00017 0.00011 2.35183 D84 0.87996 0.00019 -0.00018 0.00508 0.00490 0.88486 D85 2.89217 0.00011 -0.00010 -0.00024 -0.00035 2.89182 D86 -1.75747 0.00025 0.00000 0.00622 0.00623 -1.75124 D87 0.25474 0.00016 0.00008 0.00090 0.00098 0.25572 D88 1.75108 -0.00034 0.00006 -0.00538 -0.00531 1.74577 D89 -0.25295 -0.00027 -0.00001 -0.00184 -0.00185 -0.25480 D90 -0.88045 -0.00037 -0.00003 -0.00745 -0.00746 -0.88791 D91 -2.88448 -0.00030 -0.00010 -0.00390 -0.00400 -2.88848 D92 -0.49887 0.00016 0.00001 -0.00007 -0.00006 -0.49893 D93 -2.35286 0.00030 -0.00001 0.00106 0.00106 -2.35180 D94 2.24680 0.00003 0.00005 0.00099 0.00104 2.24784 D95 0.39281 0.00017 0.00003 0.00211 0.00216 0.39497 D96 1.05629 0.00050 0.00014 0.00322 0.00337 1.05966 D97 -1.67919 0.00060 0.00011 0.00101 0.00112 -1.67806 D98 1.68323 -0.00067 -0.00011 -0.00103 -0.00113 1.68210 D99 -1.02012 -0.00041 -0.00013 -0.00355 -0.00368 -1.02380 D100 -2.24077 -0.00006 -0.00006 0.00031 0.00025 -2.24053 D101 -0.38683 -0.00011 -0.00004 -0.00069 -0.00075 -0.38758 D102 0.46337 -0.00024 -0.00005 0.00235 0.00230 0.46567 D103 2.31731 -0.00028 -0.00003 0.00135 0.00131 2.31862 D104 0.85426 0.00015 0.00000 0.00911 0.00912 0.86337 D105 2.88711 0.00006 0.00013 0.00084 0.00098 2.88809 D106 -1.73777 0.00022 -0.00005 0.00547 0.00543 -1.73234 D107 0.29509 0.00013 0.00008 -0.00280 -0.00271 0.29237 D108 1.76751 0.00001 -0.00003 -0.00120 -0.00123 1.76627 D109 -0.29191 -0.00004 -0.00011 0.00232 0.00221 -0.28970 D110 -0.85393 0.00001 0.00008 0.00336 0.00344 -0.85049 D111 -2.91335 -0.00003 0.00000 0.00688 0.00688 -2.90646 D112 -0.46706 -0.00004 0.00008 -0.00151 -0.00144 -0.46849 D113 -2.32073 -0.00019 0.00004 -0.00003 0.00001 -2.32072 D114 2.25710 -0.00017 0.00003 -0.00614 -0.00612 2.25098 D115 0.40343 -0.00031 -0.00001 -0.00466 -0.00468 0.39875 D116 1.06147 0.00047 -0.00023 0.00586 0.00563 1.06710 D117 -1.67065 0.00045 -0.00015 0.00922 0.00908 -1.66157 D118 -0.01740 -0.00033 -0.00057 -0.00122 -0.00179 -0.01919 D119 -1.61868 -0.00032 -0.00044 -0.00465 -0.00509 -1.62377 D120 0.03409 0.00029 0.00055 0.00218 0.00272 0.03681 D121 1.62766 0.00033 0.00041 0.00646 0.00687 1.63453 D122 0.00957 0.00035 0.00037 0.00779 0.00816 0.01773 D123 1.60107 0.00021 0.00030 0.00905 0.00934 1.61041 D124 0.00183 -0.00040 -0.00035 -0.00974 -0.01008 -0.00825 D125 -1.60678 -0.00018 -0.00032 -0.00720 -0.00751 -1.61429 D126 0.02793 -0.00061 -0.00035 -0.01759 -0.01794 0.00998 D127 1.63460 -0.00044 -0.00035 -0.01427 -0.01463 1.61997 D128 -0.04038 0.00060 0.00036 0.01587 0.01623 -0.02415 D129 -1.63775 0.00038 0.00037 0.01326 0.01363 -1.62412 D130 -1.80499 -0.00174 -0.00159 -0.04001 -0.04175 -1.84674 D131 1.24249 -0.00186 -0.00023 -0.02347 -0.02356 1.21893 D132 2.99615 0.00057 0.00258 0.05463 0.05709 3.05324 D133 -0.01481 0.00054 0.00072 0.02859 0.02943 0.01462 D134 -0.57765 -0.00055 -0.00512 0.16750 0.16237 -0.41529 D135 2.55598 0.00111 -0.00490 0.19102 0.18612 2.74210 D136 2.37881 -0.00057 -0.00248 0.20270 0.20022 2.57903 D137 -0.77074 0.00108 -0.00226 0.22622 0.22397 -0.54676 D138 -2.96770 0.00041 -0.00017 -0.01507 -0.01524 -2.98294 D139 0.17519 -0.00007 -0.00071 -0.02088 -0.02159 0.15360 D140 3.13591 -0.00057 -0.00088 -0.00654 -0.00741 3.12851 D141 -0.00699 -0.00008 -0.00033 -0.00062 -0.00096 -0.00796 D142 -3.02802 0.00101 -0.00019 0.01802 0.01781 -3.01021 D143 0.12176 -0.00069 -0.00041 -0.00618 -0.00658 0.11518 Item Value Threshold Converged? Maximum Force 0.007844 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.458669 0.001800 NO RMS Displacement 0.055420 0.001200 NO Predicted change in Energy=-5.533518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.422109 0.133819 2.637252 2 48 0 -1.873321 0.252368 -2.901317 3 48 0 2.373756 1.538052 -2.170778 4 48 0 1.305456 -2.821010 -1.975712 5 48 0 -3.838187 -1.281135 0.304675 6 48 0 -2.859869 2.848419 0.048761 7 48 0 0.819135 3.916594 0.731648 8 48 0 3.793000 1.031888 1.611039 9 48 0 2.911300 -2.734802 1.748535 10 48 0 -1.080904 -3.940614 1.083830 11 48 0 -0.866259 4.411623 -2.171396 12 48 0 -2.907941 -3.793912 -1.775594 13 48 0 5.081104 -1.355991 -0.428538 14 16 0 -1.166021 -0.088960 5.488669 15 6 0 -3.080279 -0.510412 5.381238 16 6 0 -2.916959 0.726840 5.762723 17 6 0 -3.533582 2.015287 6.097419 18 6 0 -3.948220 -1.626420 4.968875 19 8 0 -3.284575 -2.424498 4.076252 20 8 0 -2.580420 2.991592 6.252060 21 1 0 -3.828588 -3.137673 3.652642 22 1 0 -2.981220 3.865318 6.465528 23 8 0 -5.108060 -1.787072 5.369728 24 8 0 -4.754388 2.187353 6.216097 25 34 0 -1.560498 5.183630 0.443703 26 34 0 1.788293 4.155947 -1.862386 27 34 0 1.523898 2.101805 2.586899 28 34 0 -2.908911 2.740479 -2.720689 29 34 0 0.743383 -0.421613 -3.107809 30 34 0 4.777394 1.255727 -0.981812 31 34 0 5.065561 -1.229908 2.378505 32 34 0 3.610778 -3.584083 -0.801309 33 34 0 0.437480 -2.504941 2.746439 34 34 0 -0.456113 -4.823426 -1.464344 35 34 0 -3.798566 -3.916031 0.945851 36 34 0 -2.974590 0.788184 1.761022 37 34 0 -3.955197 -1.427241 -2.458716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.726763 0.000000 3 Cd 5.736365 4.497147 0.000000 4 Cd 5.744122 4.517413 4.492298 0.000000 5 Cd 4.371796 4.060876 7.256991 5.833390 0.000000 6 Cd 4.473479 4.051632 5.833888 7.320578 4.251567 7 Cd 4.413774 5.820163 4.061821 7.277473 6.992091 8 Cd 4.430213 7.285341 4.070945 5.822154 8.080326 9 Cd 4.486693 7.310055 5.822993 4.056622 7.053612 10 Cd 4.410004 5.838700 7.248651 4.038443 3.909286 11 Cd 6.451354 4.341239 4.330717 7.554179 6.882643 12 Cd 6.409340 4.325514 7.515473 4.328892 3.392186 13 Cd 6.473326 7.554169 4.329043 4.335383 8.949690 14 S 2.955269 8.426662 8.593271 8.324018 5.952776 15 C 3.874321 8.404719 9.538116 8.871204 5.190370 16 C 4.042835 8.739559 9.570275 9.502600 5.888201 17 C 5.019357 9.318884 10.172880 10.582131 6.671961 18 C 4.579123 8.353141 10.047682 8.789508 4.678257 19 O 4.099929 7.605506 9.313640 7.606042 3.979769 20 O 5.088419 9.580587 9.879314 10.797342 7.430314 21 H 4.830918 7.633467 9.707919 7.624765 3.828277 22 H 5.926958 10.100427 10.424860 11.590388 8.073195 23 O 5.754510 9.112247 11.130735 9.806004 5.246267 24 O 5.982790 9.755612 11.025956 11.353905 6.914821 25 Se 5.622115 5.966939 5.966918 8.839770 6.855683 26 Se 6.427296 5.452038 2.700231 6.994562 8.118823 27 Se 2.768113 6.714315 4.865755 6.715597 6.738307 28 Se 6.456500 2.701068 5.445622 7.017552 5.117593 29 Se 5.888345 2.709987 2.715958 2.711951 5.777076 30 Se 6.433594 6.994514 2.696446 5.446281 9.072979 31 Se 5.660498 8.844306 5.966858 5.969020 9.142217 32 Se 6.473846 7.014537 5.444441 2.697408 7.874887 33 Se 2.777386 6.696246 6.653870 4.811652 5.073583 34 Se 6.434168 5.462330 6.998257 2.715564 5.207271 35 Se 5.537381 5.990227 8.806700 5.982110 2.712076 36 Se 2.776892 4.820509 6.680282 6.731142 2.673730 37 Se 6.394412 2.711307 6.995106 5.463548 2.769724 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.891323 0.000000 8 Cd 7.071150 4.235413 0.000000 9 Cd 8.207800 7.046437 3.870950 0.000000 10 Cd 7.094157 8.091347 6.982741 4.222974 0.000000 11 Cd 3.368557 3.393121 6.887533 8.983719 8.966740 12 Cd 6.888479 8.923523 8.925258 6.885112 3.396453 13 Cd 8.997996 6.878267 3.394268 3.368801 6.851122 14 S 6.410142 6.527982 6.394075 6.132994 5.851931 15 C 6.306001 7.511491 7.989685 7.351426 5.850770 16 C 6.095385 7.031688 7.896397 7.878151 6.859174 17 C 6.142822 7.166074 8.647166 9.111127 8.162381 18 C 6.739156 8.450252 8.846929 7.658466 5.354491 19 O 6.648663 8.260524 8.253238 6.625965 4.013647 20 O 6.211241 6.548859 8.124038 9.123174 8.775798 21 H 7.054054 8.938468 8.924236 7.015270 3.846203 22 H 6.497977 6.879150 8.802525 10.026634 9.669873 23 O 7.406405 9.443264 10.064946 8.849936 6.262959 24 O 6.485542 8.008347 9.777500 10.146403 8.796968 25 Se 2.701398 2.711263 6.874560 9.187009 9.159236 26 Se 5.193026 2.779491 5.083627 7.860173 9.081122 27 Se 5.120253 2.689258 2.691811 5.101030 6.749448 28 Se 2.771986 5.215381 8.160806 9.155737 7.902720 29 Se 5.800041 5.793721 5.803477 5.799551 5.768989 30 Se 7.869341 5.067936 2.782447 5.182801 8.098673 31 Se 9.212650 6.872464 2.706315 2.702297 6.841283 32 Se 9.163459 8.148827 5.211508 2.777095 5.068801 33 Se 6.841670 6.741006 5.005778 2.677393 2.670378 34 Se 8.180754 9.101460 7.861147 5.101413 2.768196 35 Se 6.887940 9.095002 9.086047 6.860168 2.721273 36 Se 2.681337 5.023834 6.773637 6.859686 5.138694 37 Se 5.076264 7.844057 9.090917 8.158398 5.208478 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.464982 0.000000 13 Cd 8.466053 8.460665 0.000000 14 S 8.889415 8.338493 8.697429 0.000000 15 C 9.282812 7.875997 10.053690 1.963046 0.000000 16 C 8.985167 8.789966 10.326611 1.951005 1.304989 17 C 9.012787 9.804211 11.321062 3.225489 2.664123 18 C 9.845806 7.160172 10.523017 3.220963 1.472698 19 O 9.571515 6.021731 9.561350 3.455131 2.325608 20 O 8.712603 10.516347 11.055804 3.474635 3.643106 21 H 9.984321 5.544725 9.960574 4.444650 3.232725 22 H 8.908870 11.251012 11.823336 4.459318 4.509158 23 O 10.643554 7.741031 11.731359 4.293880 2.396224 24 O 9.508678 10.151454 12.387226 4.311280 3.282920 25 Se 2.813664 9.345434 9.361534 7.308044 7.688375 26 Se 2.684680 9.233764 6.578752 8.988059 9.896868 27 Se 5.804264 8.569249 5.805422 4.522763 5.985855 28 Se 2.695713 6.602384 9.266895 8.856463 8.731488 29 Se 5.179574 5.145811 5.183375 8.812259 9.310865 30 Se 6.574619 9.230023 2.686898 8.888166 10.264048 31 Se 9.365627 9.349192 2.809916 7.057443 8.711418 32 Se 9.265653 6.594465 2.695406 8.636985 9.614655 33 Se 8.586251 5.770795 5.741412 3.990990 4.826484 34 Se 9.271152 2.677356 6.614890 8.441772 8.505900 35 Se 9.362984 2.866075 9.342981 6.497227 5.637982 36 Se 5.747893 5.788584 8.618925 4.235050 3.847530 37 Se 6.611839 2.676665 9.261826 8.528272 7.941722 16 17 18 19 20 16 C 0.000000 17 C 1.467086 0.000000 18 C 2.689150 3.835044 0.000000 19 O 3.593085 4.884549 1.368989 0.000000 20 O 2.341326 1.373173 4.984322 5.879116 0.000000 21 H 4.496440 5.711126 2.007652 0.991975 6.773683 22 H 3.216847 1.965508 5.773581 6.735165 0.984686 23 O 3.357845 4.179288 1.237627 2.324757 5.477508 24 O 2.390563 1.238571 4.092717 5.292302 2.318239 25 Se 7.070710 6.774656 8.517933 8.605316 6.291446 26 Se 9.593772 9.811385 10.630591 10.212917 9.289005 27 Se 5.630062 6.157057 7.036871 6.769565 5.574097 28 Se 8.719122 8.869901 8.903896 8.544970 8.982271 29 Se 9.664543 10.438733 9.417830 8.476245 10.502608 30 Se 10.245562 10.943709 10.947775 10.204088 10.463248 31 Se 8.888331 9.914983 9.386985 8.604311 9.554398 32 Se 10.211852 11.401197 9.709064 8.525323 11.459513 33 Se 5.549292 6.887007 4.994536 3.953298 7.183938 34 Se 9.438841 10.649839 7.987613 6.667327 11.186155 35 Se 6.748018 7.860624 4.631354 3.505463 8.795169 36 Se 4.002585 4.541210 4.131414 3.972116 5.017947 37 Se 8.562130 9.232346 7.430265 6.644552 9.863758 21 22 23 24 25 21 H 0.000000 22 H 7.594224 0.000000 23 O 2.531711 6.137893 0.000000 24 O 5.981999 2.453958 4.078906 0.000000 25 Se 9.202478 6.326039 9.243463 7.245629 0.000000 26 Se 10.731345 9.601399 11.626807 10.580356 4.193874 27 Se 7.565517 6.200793 8.176208 7.252260 4.858440 28 Se 8.718820 9.255111 9.528369 9.142094 4.219073 29 Se 8.601372 11.131003 10.390982 11.134066 7.024233 30 Se 10.716485 11.066568 12.137664 11.980513 7.591402 31 Se 9.185254 10.364158 10.618871 11.083150 9.422399 32 Se 8.682230 12.318885 10.831855 12.350282 10.254996 33 Se 4.406914 8.130150 6.176568 7.810996 8.270952 34 Se 6.356012 12.031347 8.807077 11.252350 10.247023 35 Se 2.816640 9.575191 5.081135 8.120369 9.384292 36 Se 4.440709 5.621491 4.920000 4.997304 4.801555 37 Se 6.347465 10.421226 7.921055 9.431669 7.606723 26 27 28 29 30 26 Se 0.000000 27 Se 4.907702 0.000000 28 Se 4.980357 6.944652 0.000000 29 Se 4.857671 6.277463 4.846436 0.000000 30 Se 4.256925 4.902732 8.019193 4.858660 0.000000 31 Se 7.598229 4.866942 10.264403 7.030947 4.189649 32 Se 8.022182 6.940054 9.283881 4.852125 4.981700 33 Se 8.211784 4.735807 8.282648 6.221419 6.846703 34 Se 9.264174 8.263887 8.050296 4.849301 8.036077 35 Se 10.210584 8.199757 7.651413 7.019432 10.198532 36 Se 6.867020 4.758579 4.888916 6.244394 8.236200 37 Se 8.032140 8.242140 4.305024 4.848635 9.254064 31 32 33 34 35 31 Se 0.000000 32 Se 4.215418 0.000000 33 Se 4.814584 4.880665 0.000000 34 Se 7.626909 4.302928 4.889231 0.000000 35 Se 9.372327 7.619786 4.814289 4.219526 0.000000 36 Se 8.312522 8.309594 4.843341 6.945206 4.844903 37 Se 10.237760 8.040084 6.895701 4.976589 4.220153 36 37 36 Se 0.000000 37 Se 4.865788 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.618767 0.033003 2.459142 2 48 0 -1.519590 0.747320 -3.151034 3 48 0 2.686162 1.741602 -1.907094 4 48 0 1.424335 -2.556702 -2.243421 5 48 0 -3.848074 -0.980605 -0.307945 6 48 0 -2.679330 3.099814 -0.062913 7 48 0 0.957132 3.911098 1.059744 8 48 0 3.709588 0.809401 1.921246 9 48 0 2.663444 -2.903952 1.603683 10 48 0 -1.291936 -3.837942 0.456452 11 48 0 -0.416684 4.762726 -1.923648 12 48 0 -2.825266 -3.329585 -2.531250 13 48 0 5.089483 -1.437359 -0.216278 14 16 0 -1.644413 -0.420077 5.193439 15 6 0 -3.555023 -0.732044 4.868180 16 6 0 -3.378378 0.453796 5.383521 17 6 0 -3.970664 1.734441 5.785376 18 6 0 -4.424339 -1.758748 4.269008 19 8 0 -3.710848 -2.501546 3.367169 20 8 0 -2.997384 2.642267 6.123282 21 1 0 -4.240266 -3.143074 2.826639 22 1 0 -3.380468 3.511099 6.384022 23 8 0 -5.623254 -1.897606 4.542947 24 8 0 -5.189045 1.956117 5.806971 25 34 0 -1.328800 5.318506 0.679399 26 34 0 2.182482 4.344949 -1.397055 27 34 0 1.402785 1.895893 2.783823 28 34 0 -2.463864 3.256483 -2.822068 29 34 0 1.074628 -0.035761 -3.180032 30 34 0 4.949332 1.226944 -0.534504 31 34 0 4.806897 -1.576271 2.575939 32 34 0 3.571239 -3.542989 -0.941861 33 34 0 0.116129 -2.644398 2.386147 34 34 0 -0.459963 -4.506692 -2.097663 35 34 0 -3.980027 -3.662883 0.070639 36 34 0 -3.044883 0.895566 1.419393 37 34 0 -3.702365 -0.859012 -3.071160 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0147961 0.0144442 0.0118329 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4069.0302449849 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14577 LenP2D= 38305. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39756112 A.U. after 13 cycles Convg = 0.3744D-08 -V/T = 2.1787 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14577 LenP2D= 38305. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000194455 0.000367932 0.000236081 2 48 0.000123560 0.000099588 -0.000050771 3 48 -0.000134570 -0.000093235 -0.000118709 4 48 -0.000111083 -0.000021424 -0.000052331 5 48 -0.000570170 0.000021641 -0.000502433 6 48 -0.000154471 0.000255032 -0.000130708 7 48 0.000063491 -0.000043855 0.000206804 8 48 -0.000110406 0.000225406 0.000037427 9 48 0.000012199 -0.000058399 0.000141784 10 48 -0.000455262 -0.000023364 0.000210307 11 48 -0.000145254 0.000357495 0.000169992 12 48 -0.000250608 -0.000364072 0.000665626 13 48 0.000225584 -0.000037523 0.000321440 14 16 -0.003580454 0.000006904 -0.000255652 15 6 0.003617014 0.004639709 0.001706350 16 6 -0.000793059 -0.005204821 -0.001312517 17 6 -0.000114227 -0.000134035 -0.000539691 18 6 -0.001399187 -0.001683038 -0.001376047 19 8 0.000678097 -0.000395978 0.000052679 20 8 0.000443412 0.000268991 0.000422493 21 1 -0.000243012 0.001357920 0.000313818 22 1 -0.000025808 0.000255024 -0.000125287 23 8 0.000939021 0.000889153 -0.000267563 24 8 0.000508570 -0.000149979 0.000183500 25 34 -0.000040972 0.000043236 -0.000198458 26 34 0.000174389 -0.000045243 -0.000002951 27 34 0.000001955 -0.000045439 -0.000283037 28 34 -0.000122280 -0.000220184 0.000036212 29 34 0.000066082 -0.000061947 -0.000007633 30 34 0.000014536 0.000147720 -0.000115698 31 34 0.000231574 -0.000117603 -0.000132015 32 34 -0.000002661 -0.000074171 -0.000187353 33 34 0.000190488 -0.000028201 0.000235869 34 34 0.000262933 0.000022075 -0.000087913 35 34 0.000432158 0.000295005 0.000157186 36 34 0.000209478 -0.000595155 0.000833656 37 34 -0.000135510 0.000144833 -0.000184457 ------------------------------------------------------------------- Cartesian Forces: Max 0.005204821 RMS 0.000932144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006854201 RMS 0.000724093 Search for a local minimum. Step number 27 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 26 27 DE= -6.56D-04 DEPred=-5.53D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 4.09D-01 DXNew= 8.1359D-01 1.2275D+00 Trust test= 1.19D+00 RLast= 4.09D-01 DXMaxT set to 8.14D-01 ITU= 1 1 1 0 0 -1 0 0 -1 0 -1 0 -1 1 1 1 1 0 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00104 0.00234 0.00495 0.00893 0.00959 Eigenvalues --- 0.00984 0.01143 0.01334 0.01360 0.01573 Eigenvalues --- 0.01676 0.01791 0.01798 0.01843 0.02014 Eigenvalues --- 0.02035 0.02219 0.02669 0.02706 0.02897 Eigenvalues --- 0.03249 0.03738 0.03892 0.04085 0.04537 Eigenvalues --- 0.04814 0.04880 0.05135 0.06431 0.06745 Eigenvalues --- 0.06980 0.07123 0.07173 0.07282 0.07580 Eigenvalues --- 0.07640 0.07722 0.07740 0.08042 0.08122 Eigenvalues --- 0.08324 0.08782 0.08902 0.08991 0.09005 Eigenvalues --- 0.09047 0.09111 0.09145 0.09353 0.09377 Eigenvalues --- 0.09435 0.09485 0.09576 0.09625 0.09710 Eigenvalues --- 0.09935 0.10038 0.10129 0.10132 0.10505 Eigenvalues --- 0.10595 0.10966 0.11043 0.11069 0.11099 Eigenvalues --- 0.11421 0.11534 0.11801 0.11849 0.12273 Eigenvalues --- 0.12752 0.12968 0.13100 0.13502 0.14299 Eigenvalues --- 0.14709 0.15341 0.15511 0.15838 0.15996 Eigenvalues --- 0.17226 0.17314 0.18012 0.18261 0.18359 Eigenvalues --- 0.19342 0.19616 0.19710 0.22682 0.23817 Eigenvalues --- 0.24799 0.24930 0.25043 0.26892 0.29005 Eigenvalues --- 0.31356 0.38237 0.41372 0.43959 0.51340 Eigenvalues --- 0.53951 0.56746 0.71117 0.78999 0.83357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 RFO step: Lambda=-2.58331531D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.57575 -0.57575 Iteration 1 RMS(Cart)= 0.09483281 RMS(Int)= 0.02594058 Iteration 2 RMS(Cart)= 0.04532526 RMS(Int)= 0.00524739 Iteration 3 RMS(Cart)= 0.01200251 RMS(Int)= 0.00020818 Iteration 4 RMS(Cart)= 0.00019701 RMS(Int)= 0.00014797 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00014797 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.58465 -0.00116 -0.00435 0.00041 -0.00394 5.58071 R2 5.23098 -0.00008 0.00069 0.00444 0.00510 5.23607 R3 5.24850 -0.00005 -0.00745 -0.01259 -0.02003 5.22847 R4 5.24757 -0.00013 0.00015 0.00616 0.00634 5.25390 R5 5.10428 0.00011 -0.00054 0.00345 0.00289 5.10717 R6 5.12113 0.00006 -0.00150 0.00012 -0.00138 5.11975 R7 5.12363 0.00021 -0.00266 -0.00165 -0.00429 5.11934 R8 5.10270 0.00011 -0.00180 0.00105 -0.00075 5.10195 R9 5.13242 -0.00001 -0.00055 0.00057 0.00004 5.13246 R10 5.09554 0.00017 -0.00249 -0.00022 -0.00271 5.09283 R11 5.12484 0.00000 -0.00084 0.00025 -0.00060 5.12425 R12 5.09736 0.00020 -0.00085 0.00348 0.00265 5.10001 R13 5.13167 0.00006 0.00001 0.00360 0.00362 5.13530 R14 5.12508 -0.00015 -0.00437 -0.00464 -0.00905 5.11603 R15 5.05262 -0.00002 -0.00217 0.00192 -0.00022 5.05240 R16 5.23402 -0.00041 -0.00372 -0.00327 -0.00697 5.22705 R17 5.10490 -0.00002 -0.00070 0.00628 0.00558 5.11048 R18 5.23829 0.00005 -0.00246 0.00643 0.00396 5.24225 R19 5.06699 0.00025 0.00150 0.01037 0.01188 5.07887 R20 5.12354 0.00015 0.00014 0.00962 0.00978 5.13332 R21 5.25248 -0.00004 -0.00138 0.00911 0.00772 5.26020 R22 5.08196 -0.00004 0.00056 0.00776 0.00830 5.09026 R23 5.08679 -0.00007 0.00052 0.00515 0.00568 5.09247 R24 5.25806 -0.00001 -0.00013 0.00160 0.00149 5.25955 R25 5.11419 0.00020 0.00206 0.01003 0.01209 5.12628 R26 5.10660 0.00008 0.00117 0.00784 0.00903 5.11563 R27 5.24795 0.00014 -0.00128 0.00039 -0.00088 5.24707 R28 5.05954 0.00013 -0.00263 -0.00016 -0.00280 5.05674 R29 5.04628 -0.00024 -0.00050 0.00375 0.00319 5.04948 R30 5.23113 -0.00020 -0.00264 0.00099 -0.00168 5.22945 R31 5.14246 -0.00031 0.00195 0.00930 0.01120 5.15366 R32 5.07331 0.00026 -0.00310 0.00147 -0.00166 5.07165 R33 5.09416 0.00025 -0.00258 0.00108 -0.00152 5.09264 R34 5.05947 0.00033 -0.00005 0.00768 0.00766 5.06713 R35 5.05816 0.00051 0.00022 0.01066 0.01090 5.06906 R36 5.07750 0.00020 -0.00183 0.00261 0.00078 5.07829 R37 5.09358 0.00021 -0.00126 0.00266 0.00140 5.09498 R38 3.70962 -0.00343 0.00306 -0.01705 -0.01399 3.69563 R39 2.46607 -0.00510 0.00132 -0.01105 -0.00974 2.45634 R40 2.78300 0.00024 -0.00328 -0.00481 -0.00809 2.77491 R41 2.77239 -0.00014 0.00492 0.00428 0.00920 2.78159 R42 2.59492 0.00070 0.00127 0.00004 0.00131 2.59623 R43 2.34056 -0.00050 0.00033 -0.00134 -0.00101 2.33955 R44 2.58701 -0.00059 0.00314 -0.00273 0.00041 2.58742 R45 2.33878 -0.00108 0.00156 0.00035 0.00191 2.34069 R46 1.87456 -0.00098 0.00006 -0.00342 -0.00337 1.87120 R47 1.86079 0.00021 -0.00075 -0.00182 -0.00257 1.85821 A1 1.82152 0.00198 0.00500 0.02074 0.02563 1.84716 A2 1.53915 -0.00080 -0.00267 -0.01817 -0.02061 1.51854 A3 1.66176 -0.00150 -0.00746 -0.01397 -0.02110 1.64066 A4 2.04722 0.00006 -0.00022 -0.00003 -0.00033 2.04689 A5 2.06340 0.00017 -0.00295 -0.00620 -0.00921 2.05419 A6 2.11855 -0.00011 0.00530 0.01088 0.01609 2.13464 A7 2.21980 -0.00001 0.00121 0.00341 0.00461 2.22441 A8 1.83934 -0.00005 -0.00107 -0.00210 -0.00317 1.83617 A9 2.21404 0.00005 0.00011 -0.00069 -0.00059 2.21345 A10 2.22532 0.00003 0.00157 0.00375 0.00533 2.23066 A11 1.81772 -0.00009 -0.00216 -0.00493 -0.00708 1.81064 A12 2.22899 0.00006 0.00086 0.00167 0.00250 2.23149 A13 2.22581 -0.00006 0.00013 -0.00036 -0.00032 2.22549 A14 2.21001 -0.00004 0.00096 0.00270 0.00364 2.21364 A15 1.83777 0.00009 -0.00052 -0.00086 -0.00139 1.83638 A16 2.23754 -0.00047 -0.00645 -0.01652 -0.02292 2.21462 A17 1.75711 0.00011 0.00333 0.00374 0.00701 1.76413 A18 2.21169 0.00030 0.00300 0.00805 0.01099 2.22268 A19 1.76016 0.00000 -0.00041 0.00426 0.00380 1.76396 A20 2.20362 0.00014 -0.00071 -0.00132 -0.00208 2.20154 A21 2.22348 -0.00020 -0.00120 -0.00707 -0.00830 2.21518 A22 1.73825 -0.00010 -0.00158 0.00064 -0.00093 1.73732 A23 2.23781 0.00015 0.00177 0.00446 0.00622 2.24403 A24 2.22759 -0.00005 -0.00031 -0.00360 -0.00391 2.22368 A25 2.21941 -0.00012 0.00108 0.00222 0.00329 2.22270 A26 2.24690 0.00010 -0.00084 0.00320 0.00235 2.24925 A27 1.73669 0.00000 0.00016 -0.00827 -0.00811 1.72858 A28 1.75540 -0.00006 0.00157 -0.00561 -0.00401 1.75140 A29 2.21665 0.00028 -0.00087 0.00393 0.00301 2.21967 A30 2.21579 -0.00027 -0.00007 -0.00156 -0.00164 2.21415 A31 2.23476 0.00002 0.00026 -0.00410 -0.00386 2.23090 A32 2.20751 -0.00006 -0.00173 0.00351 0.00180 2.20931 A33 1.75342 0.00003 0.00049 -0.00296 -0.00254 1.75088 A34 2.36549 -0.00025 -0.00060 0.00097 0.00025 2.36574 A35 2.38614 -0.00025 -0.00084 -0.00214 -0.00309 2.38304 A36 2.36508 -0.00026 0.00027 -0.00049 -0.00028 2.36480 A37 1.78119 -0.00685 -0.00425 0.00094 -0.00332 1.77788 A38 1.22219 -0.00266 -0.00004 -0.01327 -0.01430 1.20789 A39 2.42299 0.00175 0.00519 0.01290 0.01696 2.43995 A40 2.63433 0.00088 -0.00393 -0.00711 -0.01185 2.62248 A41 2.58062 0.00207 -0.01026 0.00460 -0.00566 2.57496 A42 1.93730 0.00012 -0.00114 -0.00459 -0.00574 1.93156 A43 2.16294 -0.00009 0.00239 0.00277 0.00514 2.16809 A44 2.18293 -0.00003 -0.00126 0.00188 0.00061 2.18353 A45 1.91627 -0.00021 0.00685 0.01537 0.02201 1.93828 A46 2.16517 -0.00067 -0.00269 -0.01194 -0.01484 2.15033 A47 2.20162 0.00088 -0.00421 -0.00370 -0.00812 2.19350 A48 2.01718 -0.00144 -0.00151 -0.03149 -0.03300 1.98419 A49 1.95276 0.00014 0.00170 0.00542 0.00711 1.95987 A50 1.60452 -0.00002 0.00045 -0.00347 -0.00302 1.60150 A51 1.66966 0.00003 0.00190 0.00293 0.00484 1.67450 A52 1.86876 0.00011 -0.00009 -0.00175 -0.00193 1.86683 A53 1.33960 0.00000 -0.00051 0.00986 0.00935 1.34895 A54 1.88397 -0.00015 -0.00027 -0.00166 -0.00194 1.88203 A55 1.89297 -0.00003 -0.00175 -0.00174 -0.00357 1.88939 A56 1.81217 0.00010 -0.00194 -0.00283 -0.00477 1.80740 A57 1.66684 0.00012 0.00246 0.00491 0.00737 1.67421 A58 1.86937 0.00014 -0.00012 -0.00184 -0.00202 1.86736 A59 1.32727 -0.00010 -0.00094 0.00810 0.00720 1.33448 A60 1.95400 0.00000 -0.00295 -0.00456 -0.00755 1.94645 A61 1.96964 0.00002 -0.00170 -0.00184 -0.00364 1.96600 A62 1.94974 -0.00002 -0.00216 -0.00336 -0.00560 1.94414 A63 1.67493 0.00008 0.00065 0.00169 0.00235 1.67728 A64 1.86850 0.00009 -0.00062 -0.00119 -0.00184 1.86666 A65 1.33863 -0.00007 0.00359 -0.00166 0.00195 1.34057 A66 1.59525 -0.00010 -0.00158 0.00147 -0.00015 1.59510 A67 1.66893 0.00012 0.00050 0.00059 0.00109 1.67002 A68 1.86771 0.00019 -0.00052 -0.00095 -0.00149 1.86622 A69 1.32598 -0.00005 0.00279 -0.00300 -0.00024 1.32574 A70 1.93144 -0.00012 -0.00018 0.00103 0.00078 1.93222 A71 1.88634 -0.00003 -0.00402 -0.01012 -0.01413 1.87221 A72 1.82054 0.00022 0.00017 0.00361 0.00379 1.82433 A73 1.65549 -0.00005 0.00031 0.00084 0.00117 1.65666 A74 1.86358 0.00018 -0.00076 -0.00238 -0.00315 1.86043 A75 1.34661 -0.00003 0.00061 -0.00023 0.00032 1.34694 A76 1.60616 0.00024 0.00360 0.01192 0.01548 1.62163 A77 1.86125 0.00022 -0.00129 0.00325 0.00199 1.86324 A78 1.92116 -0.00010 0.00297 0.00670 0.00972 1.93087 A79 1.83450 -0.00010 -0.00242 -0.00495 -0.00744 1.82706 A80 1.66871 -0.00016 -0.00070 -0.00313 -0.00387 1.66484 A81 1.86395 0.00003 0.00048 0.00090 0.00125 1.86520 A82 1.34435 -0.00008 -0.00217 -0.00646 -0.00866 1.33568 D1 2.54810 -0.00090 -0.01192 -0.05259 -0.06450 2.48359 D2 -1.68006 -0.00085 -0.01236 -0.05552 -0.06826 -1.74832 D3 0.43795 -0.00106 -0.00747 -0.04644 -0.05355 0.38440 D4 -2.24327 0.00037 0.00258 -0.00055 0.00210 -2.24117 D5 2.08689 0.00034 0.00582 0.00438 0.01027 2.09717 D6 2.37356 0.00020 0.00304 0.00938 0.01240 2.38595 D7 0.42054 0.00017 0.00628 0.01431 0.02057 0.44111 D8 -0.42610 -0.00014 -0.00447 -0.00702 -0.01134 -0.43744 D9 -2.37912 -0.00017 -0.00123 -0.00209 -0.00317 -2.38229 D10 -2.26303 -0.00184 -0.01108 -0.02852 -0.03966 -2.30268 D11 2.03677 -0.00203 -0.00894 -0.02773 -0.03677 2.00000 D12 -0.42610 -0.00001 -0.00685 -0.01464 -0.02153 -0.44763 D13 -2.40949 -0.00020 -0.00472 -0.01385 -0.01864 -2.42813 D14 2.36211 0.00041 -0.00090 -0.00131 -0.00205 2.36006 D15 0.37872 0.00022 0.00124 -0.00052 0.00084 0.37956 D16 -1.95754 0.00148 0.00283 0.01919 0.02216 -1.93538 D17 2.34455 0.00153 0.00489 0.02002 0.02508 2.36963 D18 2.41672 0.00001 0.00234 0.00509 0.00735 2.42407 D19 0.43563 0.00006 0.00441 0.00591 0.01027 0.44590 D20 -0.36832 -0.00039 -0.00424 -0.00960 -0.01397 -0.38229 D21 -2.34942 -0.00034 -0.00217 -0.00878 -0.01105 -2.36046 D22 -1.58438 0.00014 -0.00275 -0.00097 -0.00376 -1.58813 D23 -0.23929 0.00007 -0.00301 0.00890 0.00586 -0.23343 D24 1.41298 0.00010 -0.00094 0.00329 0.00231 1.41529 D25 2.75806 0.00004 -0.00120 0.01315 0.01193 2.76999 D26 0.38954 -0.00012 0.00300 0.00211 0.00510 0.39464 D27 2.60727 -0.00013 -0.00387 -0.00777 -0.01160 2.59567 D28 -2.57797 -0.00006 0.00087 -0.00303 -0.00217 -2.58015 D29 -0.36025 -0.00008 -0.00600 -0.01291 -0.01886 -0.37911 D30 -1.44010 0.00010 0.00185 0.00513 0.00697 -1.43313 D31 -2.80341 0.00023 0.00430 0.01275 0.01710 -2.78631 D32 1.55789 0.00006 0.00378 0.00982 0.01355 1.57143 D33 0.19458 0.00018 0.00623 0.01744 0.02368 0.21826 D34 1.55871 0.00004 0.00178 0.00058 0.00236 1.56106 D35 0.19992 0.00003 0.00176 -0.01054 -0.00877 0.19115 D36 -1.43164 0.00003 0.00001 -0.00276 -0.00275 -1.43439 D37 -2.79043 0.00002 -0.00001 -0.01387 -0.01387 -2.80430 D38 -0.36700 0.00005 -0.00233 -0.00119 -0.00351 -0.37051 D39 -2.59540 0.00004 0.00421 0.00775 0.01189 -2.58351 D40 2.58885 0.00004 -0.00037 0.00245 0.00212 2.59096 D41 0.36045 0.00003 0.00617 0.01138 0.01751 0.37796 D42 1.43501 0.00000 -0.00119 -0.00234 -0.00355 1.43146 D43 2.79432 -0.00005 0.00273 -0.00363 -0.00091 2.79341 D44 -1.55490 0.00000 -0.00305 -0.00593 -0.00899 -1.56390 D45 -0.19560 -0.00005 0.00087 -0.00722 -0.00635 -0.20195 D46 -2.59900 0.00002 -0.00008 -0.00520 -0.00529 -2.60429 D47 -0.37902 0.00002 -0.00735 -0.01569 -0.02299 -0.40201 D48 0.37195 -0.00003 0.00473 0.00788 0.01261 0.38456 D49 2.59192 -0.00003 -0.00254 -0.00261 -0.00509 2.58684 D50 1.57185 -0.00002 0.00435 0.01193 0.01627 1.58811 D51 0.22756 0.00000 0.00130 0.01492 0.01624 0.24380 D52 -1.42797 0.00003 0.00024 0.00078 0.00103 -1.42694 D53 -2.77226 0.00005 -0.00280 0.00377 0.00101 -2.77125 D54 -1.57688 0.00000 -0.00458 -0.00806 -0.01265 -1.58953 D55 -0.21503 -0.00004 -0.00386 -0.00811 -0.01205 -0.22709 D56 1.42463 -0.00005 -0.00061 0.00264 0.00202 1.42666 D57 2.78648 -0.00009 0.00010 0.00259 0.00262 2.78910 D58 -1.08735 0.00002 -0.00323 0.00629 0.00291 -1.08445 D59 1.65822 -0.00004 -0.00215 -0.00189 -0.00411 1.65412 D60 0.85501 0.00012 0.00251 -0.00158 0.00099 0.85600 D61 2.89455 0.00005 0.00416 0.00519 0.00943 2.90398 D62 -1.79399 0.00031 0.00200 0.01177 0.01383 -1.78016 D63 0.24556 0.00024 0.00365 0.01854 0.02227 0.26783 D64 -2.24577 0.00016 0.00075 0.00377 0.00457 -2.24120 D65 -0.39603 0.00022 0.00130 0.00513 0.00641 -0.38962 D66 0.50799 -0.00015 -0.00120 -0.01198 -0.01325 0.49475 D67 2.35774 -0.00008 -0.00065 -0.01063 -0.01141 2.34633 D68 -1.66987 -0.00006 0.00034 0.00271 0.00306 -1.66681 D69 1.03810 -0.00025 -0.00493 -0.00764 -0.01258 1.02552 D70 2.23627 -0.00001 -0.00185 -0.00240 -0.00421 2.23206 D71 0.38109 -0.00013 -0.00114 0.00041 -0.00072 0.38037 D72 -0.46475 0.00006 0.00332 0.00606 0.00938 -0.45537 D73 -2.31994 -0.00006 0.00404 0.00886 0.01288 -2.30705 D74 -0.87142 0.00016 0.00062 0.00078 0.00143 -0.86998 D75 -2.86960 0.00001 0.00200 -0.00350 -0.00143 -2.87103 D76 1.72402 0.00000 -0.00578 -0.00903 -0.01471 1.70931 D77 -0.27416 -0.00016 -0.00440 -0.01331 -0.01758 -0.29174 D78 1.67254 0.00004 0.00040 -0.00148 -0.00108 1.67146 D79 -1.06958 0.00008 0.00097 -0.00383 -0.00288 -1.07245 D80 -2.24795 -0.00001 0.00047 -0.00142 -0.00093 -2.24888 D81 -0.39364 0.00010 -0.00005 -0.00351 -0.00357 -0.39721 D82 0.49752 0.00002 0.00059 0.00354 0.00413 0.50165 D83 2.35183 0.00012 0.00007 0.00145 0.00150 2.35332 D84 0.88486 0.00007 0.00282 0.01031 0.01317 0.89803 D85 2.89182 0.00003 -0.00020 0.00631 0.00609 2.89791 D86 -1.75124 0.00011 0.00359 0.00563 0.00926 -1.74199 D87 0.25572 0.00007 0.00056 0.00163 0.00217 0.25789 D88 1.74577 -0.00020 -0.00306 -0.01095 -0.01397 1.73180 D89 -0.25480 -0.00006 -0.00107 -0.00696 -0.00801 -0.26281 D90 -0.88791 -0.00013 -0.00430 -0.00027 -0.00450 -0.89241 D91 -2.88848 0.00001 -0.00230 0.00371 0.00147 -2.88701 D92 -0.49893 -0.00001 -0.00003 0.00441 0.00438 -0.49455 D93 -2.35180 -0.00008 0.00061 0.00606 0.00669 -2.34511 D94 2.24784 -0.00002 0.00060 -0.00194 -0.00134 2.24650 D95 0.39497 -0.00009 0.00124 -0.00029 0.00097 0.39594 D96 1.05966 -0.00015 0.00194 -0.01248 -0.01052 1.04913 D97 -1.67806 -0.00006 0.00065 -0.00559 -0.00492 -1.68299 D98 1.68210 0.00002 -0.00065 0.00430 0.00366 1.68576 D99 -1.02380 0.00023 -0.00212 0.01223 0.01013 -1.01367 D100 -2.24053 -0.00010 0.00014 0.00397 0.00412 -2.23641 D101 -0.38758 0.00007 -0.00043 0.00276 0.00232 -0.38526 D102 0.46567 -0.00011 0.00132 -0.00203 -0.00069 0.46498 D103 2.31862 0.00006 0.00075 -0.00323 -0.00249 2.31613 D104 0.86337 -0.00014 0.00525 0.00083 0.00608 0.86945 D105 2.88809 -0.00011 0.00056 -0.00853 -0.00798 2.88011 D106 -1.73234 0.00001 0.00312 0.01110 0.01423 -1.71811 D107 0.29237 0.00004 -0.00156 0.00174 0.00017 0.29255 D108 1.76627 -0.00004 -0.00071 0.00054 -0.00023 1.76604 D109 -0.28970 0.00000 0.00127 0.00220 0.00346 -0.28624 D110 -0.85049 -0.00003 0.00198 0.01136 0.01329 -0.83720 D111 -2.90646 0.00001 0.00396 0.01302 0.01699 -2.88947 D112 -0.46849 -0.00004 -0.00083 -0.00417 -0.00498 -0.47347 D113 -2.32072 -0.00023 0.00000 -0.00154 -0.00151 -2.32223 D114 2.25098 -0.00007 -0.00352 -0.01114 -0.01463 2.23635 D115 0.39875 -0.00026 -0.00269 -0.00852 -0.01116 0.38759 D116 1.06710 0.00015 0.00324 -0.00023 0.00292 1.07002 D117 -1.66157 0.00016 0.00523 0.00913 0.01428 -1.64729 D118 -0.01919 -0.00006 -0.00103 0.03016 0.02912 0.00993 D119 -1.62377 -0.00007 -0.00293 0.02368 0.02075 -1.60303 D120 0.03681 0.00002 0.00157 -0.02952 -0.02795 0.00886 D121 1.63453 0.00009 0.00396 -0.02137 -0.01743 1.61710 D122 0.01773 0.00024 0.00470 0.01656 0.02123 0.03896 D123 1.61041 0.00014 0.00538 0.01791 0.02327 1.63368 D124 -0.00825 -0.00030 -0.00580 -0.02098 -0.02677 -0.03502 D125 -1.61429 -0.00009 -0.00432 -0.01554 -0.01980 -1.63409 D126 0.00998 0.00005 -0.01033 0.00685 -0.00350 0.00648 D127 1.61997 0.00009 -0.00842 0.00842 0.00000 1.61997 D128 -0.02415 -0.00003 0.00935 -0.01035 -0.00100 -0.02515 D129 -1.62412 -0.00010 0.00785 -0.01032 -0.00246 -1.62658 D130 -1.84674 -0.00152 -0.02404 -0.00247 -0.02591 -1.87265 D131 1.21893 -0.00186 -0.01356 -0.08062 -0.09478 1.12415 D132 3.05324 -0.00030 0.03287 -0.00272 0.03090 3.08415 D133 0.01462 0.00011 0.01695 0.10059 0.11679 0.13141 D134 -0.41529 0.00002 0.09348 0.35352 0.44707 0.03179 D135 2.74210 0.00082 0.10716 0.37131 0.47850 -3.06258 D136 2.57903 -0.00073 0.11528 0.20374 0.31898 2.89801 D137 -0.54676 0.00007 0.12895 0.22153 0.35041 -0.19636 D138 -2.98294 -0.00016 -0.00877 0.04627 0.03750 -2.94544 D139 0.15360 0.00015 -0.01243 0.05856 0.04613 0.19973 D140 3.12851 0.00000 -0.00426 -0.00631 -0.01058 3.11793 D141 -0.00796 -0.00031 -0.00055 -0.01877 -0.01932 -0.02728 D142 -3.01021 0.00099 0.01025 0.04879 0.05907 -2.95114 D143 0.11518 0.00015 -0.00379 0.03045 0.02663 0.14181 Item Value Threshold Converged? Maximum Force 0.006854 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 1.142893 0.001800 NO RMS Displacement 0.109186 0.001200 NO Predicted change in Energy=-6.556018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.403942 0.114363 2.636002 2 48 0 -1.879523 0.217964 -2.893521 3 48 0 2.347276 1.537490 -2.180151 4 48 0 1.318763 -2.820411 -1.950600 5 48 0 -3.832960 -1.301108 0.311733 6 48 0 -2.892017 2.829700 0.056246 7 48 0 0.782615 3.918196 0.731443 8 48 0 3.794383 1.073080 1.600600 9 48 0 2.958202 -2.710968 1.761289 10 48 0 -1.036214 -3.950848 1.133025 11 48 0 -0.906909 4.388706 -2.199033 12 48 0 -2.884849 -3.826266 -1.716613 13 48 0 5.092694 -1.315770 -0.439573 14 16 0 -1.205164 -0.171354 5.464025 15 6 0 -3.126059 -0.502717 5.306216 16 6 0 -2.900051 0.693716 5.761240 17 6 0 -3.460100 1.985573 6.190313 18 6 0 -4.050111 -1.507601 4.765300 19 8 0 -3.366752 -2.562721 4.222657 20 8 0 -2.464085 2.919700 6.341561 21 1 0 -3.937367 -3.178327 3.697384 22 1 0 -2.814667 3.799032 6.607638 23 8 0 -5.280742 -1.366977 4.764935 24 8 0 -4.664762 2.190709 6.388910 25 34 0 -1.606621 5.177696 0.441191 26 34 0 1.745995 4.151145 -1.869698 27 34 0 1.514549 2.113073 2.591972 28 34 0 -2.940528 2.697110 -2.714239 29 34 0 0.738941 -0.441253 -3.115239 30 34 0 4.758211 1.290800 -1.001328 31 34 0 5.108324 -1.177093 2.354980 32 34 0 3.641382 -3.560412 -0.792409 33 34 0 0.491358 -2.499791 2.776467 34 34 0 -0.420309 -4.838596 -1.414630 35 34 0 -3.759714 -3.919888 0.994405 36 34 0 -2.965986 0.763166 1.773011 37 34 0 -3.947501 -1.473939 -2.446521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.723958 0.000000 3 Cd 5.726240 4.485073 0.000000 4 Cd 5.711176 4.511081 4.483507 0.000000 5 Cd 4.377665 4.049340 7.243097 5.828094 0.000000 6 Cd 4.496522 4.067854 5.841359 7.326790 4.244317 7 Cd 4.416379 5.824008 4.073488 7.272526 6.980031 8 Cd 4.429123 7.288454 4.074785 5.822284 8.091620 9 Cd 4.477905 7.324581 5.827313 4.059293 7.085817 10 Cd 4.380028 5.856896 7.248930 4.041354 3.939217 11 Cd 6.473063 4.338593 4.326605 7.548954 6.873115 12 Cd 6.374066 4.330310 7.507322 4.328608 3.374837 13 Cd 6.458905 7.548908 4.325277 4.334709 8.957230 14 S 2.953186 8.393742 8.600780 8.268276 5.893027 15 C 3.862739 8.325197 9.495553 8.819837 5.107053 16 C 4.041451 8.727698 9.555736 9.466782 5.877650 17 C 5.047243 9.388222 10.197601 10.592898 6.745295 18 C 4.523188 8.145340 9.921615 8.697793 4.463636 19 O 4.296801 7.783576 9.510931 7.754325 4.135740 20 O 5.083825 9.639909 9.883284 10.771201 7.486512 21 H 4.945041 7.694774 9.812293 7.723648 3.872658 22 H 5.929778 10.196596 10.439610 11.582129 8.166196 23 O 5.523577 8.528322 10.717127 9.527033 4.683099 24 O 6.045670 9.890036 11.091627 11.421967 7.058099 25 Se 5.648094 5.982786 5.979618 8.845804 6.851880 26 Se 6.420215 5.446330 2.699835 6.985103 8.100027 27 Se 2.770810 6.723228 4.878308 6.709140 6.741808 28 Se 6.459870 2.702599 5.439746 7.011971 5.093005 29 Se 5.889962 2.709258 2.715982 2.711636 5.778041 30 Se 6.423550 6.985047 2.695011 5.443618 9.069197 31 Se 5.668501 8.850025 5.963201 5.966514 9.172611 32 Se 6.451559 7.012217 5.439590 2.698808 7.886024 33 Se 2.766785 6.719824 6.656736 4.809632 5.119715 34 Se 6.398413 5.466737 6.992855 2.717482 5.209638 35 Se 5.498293 5.981045 8.783855 5.972673 2.707289 36 Se 2.780246 4.822258 6.667670 6.713150 2.673613 37 Se 6.396214 2.709036 6.983114 5.458247 2.766037 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.891483 0.000000 8 Cd 7.083692 4.233304 0.000000 9 Cd 8.235972 7.052629 3.878665 0.000000 10 Cd 7.111912 8.086486 6.985209 4.229347 0.000000 11 Cd 3.384884 3.415196 6.894399 9.001589 8.981508 12 Cd 6.888031 8.911788 8.922984 6.890641 3.399031 13 Cd 9.010348 6.880585 3.399194 3.368446 6.854211 14 S 6.410606 6.563003 6.439732 6.123194 5.750711 15 C 6.222697 7.466642 8.006700 7.379777 5.802808 16 C 6.091753 7.018415 7.891153 7.868329 6.816615 17 C 6.217882 7.178783 8.632823 9.103206 8.166547 18 C 6.506040 8.310627 8.843717 7.719367 5.314740 19 O 6.831000 8.450332 8.448437 6.788619 4.111464 20 O 6.300509 6.558314 8.065678 9.060051 8.739113 21 H 7.102607 9.024171 9.069230 7.177448 3.948344 22 H 6.623165 6.890885 8.728161 9.959579 9.653751 23 O 6.744617 8.998134 9.915886 8.871775 6.154932 24 O 6.607085 8.041459 9.784383 10.175996 8.860554 25 Se 2.704351 2.716438 6.882074 9.209305 9.172476 26 Se 5.192940 2.783577 5.070833 7.857615 9.077407 27 Se 5.134324 2.693652 2.694818 5.103483 6.738401 28 Se 2.774080 5.217813 8.161760 9.169115 7.913482 29 Se 5.825916 5.814092 5.819628 5.818698 5.789315 30 Se 7.874811 5.070607 2.783234 5.185194 8.099734 31 Se 9.238183 6.878197 2.712712 2.707077 6.851440 32 Se 9.178183 8.150107 5.217197 2.776628 5.073424 33 Se 6.873886 6.742218 5.005802 2.675911 2.672067 34 Se 8.189968 9.095826 7.861498 5.101725 2.767305 35 Se 6.869496 9.062972 9.075328 6.868769 2.727201 36 Se 2.687623 5.009101 6.769665 6.867733 5.133764 37 Se 5.089126 7.845290 9.099630 8.180749 5.236776 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.463495 0.000000 13 Cd 8.463567 8.460178 0.000000 14 S 8.922195 8.230510 8.707765 0.000000 15 C 9.229269 7.773306 10.060966 1.955644 0.000000 16 C 8.999529 8.737777 10.313684 1.925961 1.299838 17 C 9.092577 9.829948 11.313909 3.203836 2.661729 18 C 9.651326 6.982066 10.522281 3.219860 1.468419 19 O 9.778102 6.091281 9.739276 3.454286 2.340011 20 O 8.804802 10.517570 11.001268 3.451024 3.636356 21 H 10.060388 5.553286 10.105718 4.430332 3.225748 22 H 9.030211 11.289076 11.762259 4.434220 4.505075 23 O 10.037687 7.334772 11.605934 4.304483 2.383818 24 O 9.628366 10.250443 12.414972 4.289939 3.285480 25 Se 2.843041 9.346728 9.371321 7.348631 7.631792 26 Se 2.683802 9.225358 6.567557 9.009819 9.843225 27 Se 5.830582 8.555370 5.809505 4.567728 5.978689 28 Se 2.694910 6.599454 9.263366 8.838754 8.637187 29 Se 5.184280 5.152311 5.184509 8.800918 9.266223 30 Se 6.566970 9.225636 2.687313 8.916307 10.254926 31 Se 9.375509 9.353438 2.798036 7.108994 8.773234 32 Se 9.265744 6.596705 2.696149 8.609163 9.609421 33 Se 8.611745 5.774606 5.737344 3.939896 4.844961 34 Se 9.273358 2.681410 6.614699 8.349553 8.443381 35 Se 9.347154 2.850223 9.338246 6.368260 5.538077 36 Se 5.758600 5.766016 8.611610 4.194926 3.756543 37 Se 6.608862 2.682432 9.261641 8.473127 7.856397 16 17 18 19 20 16 C 0.000000 17 C 1.471956 0.000000 18 C 2.675879 3.818513 0.000000 19 O 3.631725 4.956548 1.369204 0.000000 20 O 2.341334 1.373868 4.959947 5.946554 0.000000 21 H 4.508685 5.753985 1.986071 0.990194 6.807949 22 H 3.219731 1.969612 5.751598 6.816511 0.983325 23 O 3.302539 4.072596 1.238639 2.321040 5.366088 24 O 2.397742 1.238036 4.085511 5.382618 2.318760 25 Se 7.076861 6.832089 8.328371 8.792702 6.375592 26 Se 9.579706 9.836509 10.470886 10.408312 9.309458 27 Se 5.616719 6.140965 6.985563 6.953365 5.526265 28 Se 8.709132 8.948033 8.651837 8.715964 9.071057 29 Se 9.660346 10.493556 9.283049 8.671912 10.535011 30 Se 10.234149 10.942716 10.893649 10.399743 10.427507 31 Se 8.901494 9.906065 9.476065 8.788350 9.487778 32 Se 10.190106 11.399447 9.708822 8.675264 11.408861 33 Se 5.532542 6.883812 5.056169 4.120733 7.128495 34 Se 9.394078 10.660430 7.903323 6.755748 11.159152 35 Se 6.689326 7.871576 4.485879 3.523909 8.777853 36 Se 3.989378 4.609879 3.909668 4.150049 5.076829 37 Se 8.553550 9.316689 7.212630 6.782379 9.936548 21 22 23 24 25 21 H 0.000000 22 H 7.642876 0.000000 23 O 2.495057 6.013711 0.000000 24 O 6.049790 2.461178 3.959022 0.000000 25 Se 9.265975 6.433130 8.661794 7.324595 0.000000 26 Se 10.817308 9.632697 11.128480 10.636998 4.199291 27 Se 7.677515 6.140859 7.937790 7.253045 4.874369 28 Se 8.753477 9.387623 8.827880 9.278834 4.229581 29 Se 8.704668 11.186709 9.959452 11.245269 7.051414 30 Se 10.847307 11.024340 11.878305 12.009075 7.596045 31 Se 9.361170 10.277193 10.666613 11.096301 9.441208 32 Se 8.817123 12.272028 10.737762 12.395110 10.267318 33 Se 4.574069 8.079780 6.209220 7.850868 8.294507 34 Se 6.423307 12.029062 8.594357 11.327919 10.255609 35 Se 2.808482 9.590788 4.800811 8.201171 9.365249 36 Se 4.492456 5.710779 4.341338 5.121547 4.807255 37 Se 6.375940 10.538753 7.334445 9.592130 7.619898 26 27 28 29 30 26 Se 0.000000 27 Se 4.910580 0.000000 28 Se 4.979052 6.953034 0.000000 29 Se 4.863707 6.300667 4.852691 0.000000 30 Se 4.243711 4.910120 8.011388 4.860366 0.000000 31 Se 7.585729 4.878173 10.270854 7.039621 4.180656 32 Se 8.013810 6.940164 9.282863 4.852716 4.982490 33 Se 8.209502 4.728581 8.302619 6.245884 6.844439 34 Se 9.258261 8.253619 8.051543 4.855157 8.034761 35 Se 10.181232 8.171089 7.629533 7.016264 10.182792 36 Se 6.852043 4.750594 4.886328 6.250767 8.224267 37 Se 8.024350 8.251489 4.299223 4.845241 9.247799 31 32 33 34 35 31 Se 0.000000 32 Se 4.211673 0.000000 33 Se 4.821157 4.876929 0.000000 34 Se 7.627735 4.303283 4.885328 0.000000 35 Se 9.381694 7.622214 4.823280 4.218897 0.000000 36 Se 8.324528 8.302531 4.858708 6.929737 4.813235 37 Se 10.254292 8.042425 6.930762 4.982650 4.225861 36 37 36 Se 0.000000 37 Se 4.875701 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.595298 -0.012662 2.454207 2 48 0 -1.562531 0.672194 -3.145715 3 48 0 2.591362 1.844199 -1.926100 4 48 0 1.515521 -2.497346 -2.234963 5 48 0 -3.809294 -1.130554 -0.299787 6 48 0 -2.819912 2.989124 -0.047608 7 48 0 0.785934 3.944126 1.061213 8 48 0 3.686296 0.977305 1.901888 9 48 0 2.812287 -2.789567 1.600512 10 48 0 -1.117342 -3.894701 0.494134 11 48 0 -0.627484 4.735248 -1.945436 12 48 0 -2.698985 -3.453269 -2.481928 13 48 0 5.147387 -1.214310 -0.246730 14 16 0 -1.651702 -0.569169 5.155247 15 6 0 -3.552659 -0.851679 4.793184 16 6 0 -3.360408 0.288916 5.386192 17 6 0 -3.947927 1.539822 5.892859 18 6 0 -4.430918 -1.781727 4.072124 19 8 0 -3.708628 -2.787679 3.488107 20 8 0 -2.963164 2.437624 6.227082 21 1 0 -4.233585 -3.337804 2.853862 22 1 0 -3.330214 3.291205 6.548956 23 8 0 -5.655420 -1.621815 3.975947 24 8 0 -5.164158 1.743414 6.002705 25 34 0 -1.558178 5.265120 0.688179 26 34 0 1.982873 4.422619 -1.405907 27 34 0 1.333346 1.948870 2.786047 28 34 0 -2.617890 3.137510 -2.810341 29 34 0 1.060530 -0.003732 -3.198209 30 34 0 4.883645 1.440720 -0.567524 31 34 0 4.910480 -1.358534 2.537526 32 34 0 3.718243 -3.388037 -0.955020 33 34 0 0.265092 -2.641845 2.407031 34 34 0 -0.279201 -4.530792 -2.065335 35 34 0 -3.816759 -3.805686 0.116178 36 34 0 -3.063869 0.761417 1.436009 37 34 0 -3.674422 -1.022360 -3.060415 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148432 0.0144404 0.0118270 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4072.3005772569 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14587 LenP2D= 38377. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39780352 A.U. after 15 cycles Convg = 0.4906D-08 -V/T = 2.1787 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14587 LenP2D= 38377. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000427341 0.001793452 0.000205687 2 48 0.000123189 0.000234603 -0.000075715 3 48 -0.000078615 -0.000076280 -0.000160555 4 48 0.000023579 -0.000386439 -0.000028523 5 48 -0.000841727 0.000799992 -0.000460450 6 48 0.000513436 0.000673383 0.000036966 7 48 -0.000621318 0.000041704 -0.000039003 8 48 -0.000081338 -0.000174825 0.000052524 9 48 0.000716843 0.000177641 -0.000087434 10 48 -0.000911485 0.000081325 0.000210478 11 48 -0.000429358 0.000498634 0.002226289 12 48 0.000086246 -0.000342527 -0.000186087 13 48 0.000337709 -0.000000788 -0.000208246 14 16 0.002371362 -0.001862948 0.000340037 15 6 0.001270541 -0.003349851 -0.001466899 16 6 -0.004422024 0.006795219 0.002157273 17 6 0.000659119 -0.001680509 -0.000020424 18 6 -0.001353590 -0.000508960 -0.002700308 19 8 0.000750659 0.001717213 0.001121129 20 8 0.001263250 -0.000768655 -0.000562442 21 1 0.000018679 -0.000901648 -0.000827857 22 1 -0.000864528 0.000915891 0.000383275 23 8 -0.000549956 -0.000386486 0.001065556 24 8 0.000880259 -0.000254232 -0.000267679 25 34 0.000614603 -0.001284273 -0.001676799 26 34 -0.000093316 0.000061269 0.000000371 27 34 0.000161642 -0.000011239 -0.000816225 28 34 -0.000037807 -0.000144750 0.000068992 29 34 0.000054248 0.000103204 0.000105872 30 34 0.000016954 0.000133393 -0.000078590 31 34 -0.000480782 -0.000007479 0.000560382 32 34 -0.000221202 -0.000008430 -0.000228874 33 34 -0.000374589 -0.000589758 0.000249334 34 34 -0.000003474 0.000337252 -0.000030485 35 34 0.000544075 -0.000404329 0.000611441 36 34 0.000693660 -0.000785622 0.000428400 37 34 -0.000162284 -0.000434145 0.000098590 ------------------------------------------------------------------- Cartesian Forces: Max 0.006795219 RMS 0.001135229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006536417 RMS 0.000841290 Search for a local minimum. Step number 28 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 27 28 DE= -2.42D-04 DEPred=-6.56D-04 R= 3.70D-01 Trust test= 3.70D-01 RLast= 8.52D-01 DXMaxT set to 8.14D-01 ITU= 0 1 1 1 0 0 -1 0 0 -1 0 -1 0 -1 1 1 1 1 0 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00175 0.00238 0.00536 0.00890 0.00957 Eigenvalues --- 0.00990 0.01150 0.01333 0.01382 0.01580 Eigenvalues --- 0.01686 0.01778 0.01826 0.01852 0.02030 Eigenvalues --- 0.02070 0.02225 0.02675 0.02719 0.02913 Eigenvalues --- 0.03266 0.03552 0.03908 0.04089 0.04551 Eigenvalues --- 0.04783 0.04903 0.05138 0.06220 0.06775 Eigenvalues --- 0.06983 0.07132 0.07189 0.07319 0.07561 Eigenvalues --- 0.07634 0.07723 0.07795 0.08046 0.08122 Eigenvalues --- 0.08382 0.08759 0.08874 0.08979 0.09005 Eigenvalues --- 0.09046 0.09109 0.09140 0.09291 0.09410 Eigenvalues --- 0.09436 0.09483 0.09579 0.09621 0.09702 Eigenvalues --- 0.09964 0.10033 0.10122 0.10226 0.10494 Eigenvalues --- 0.10629 0.10958 0.11046 0.11066 0.11090 Eigenvalues --- 0.11410 0.11530 0.11780 0.11863 0.12431 Eigenvalues --- 0.12819 0.12945 0.13094 0.13498 0.14282 Eigenvalues --- 0.14761 0.15368 0.15825 0.15974 0.16060 Eigenvalues --- 0.17004 0.17393 0.18002 0.18251 0.18329 Eigenvalues --- 0.19276 0.19640 0.19664 0.22628 0.23739 Eigenvalues --- 0.24775 0.24846 0.25040 0.26672 0.28921 Eigenvalues --- 0.31197 0.39225 0.41491 0.45376 0.50718 Eigenvalues --- 0.54115 0.56067 0.71072 0.79037 0.82614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 RFO step: Lambda=-3.54471930D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.51411 0.73626 -0.25037 Iteration 1 RMS(Cart)= 0.05553905 RMS(Int)= 0.00262286 Iteration 2 RMS(Cart)= 0.00338104 RMS(Int)= 0.00005447 Iteration 3 RMS(Cart)= 0.00001945 RMS(Int)= 0.00005311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005311 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.58071 -0.00073 0.00002 -0.00608 -0.00606 5.57465 R2 5.23607 -0.00050 -0.00218 -0.00238 -0.00456 5.23152 R3 5.22847 0.00041 0.00649 -0.00085 0.00564 5.23411 R4 5.25390 -0.00052 -0.00301 -0.00188 -0.00490 5.24901 R5 5.10717 0.00000 -0.00164 0.00216 0.00052 5.10769 R6 5.11975 0.00006 0.00002 -0.00027 -0.00025 5.11951 R7 5.11934 0.00044 0.00093 0.00031 0.00124 5.12057 R8 5.10195 0.00011 -0.00042 0.00130 0.00088 5.10283 R9 5.13246 0.00001 -0.00026 -0.00133 -0.00158 5.13088 R10 5.09283 0.00022 0.00024 0.00067 0.00090 5.09374 R11 5.12425 0.00013 -0.00008 0.00035 0.00028 5.12453 R12 5.10001 0.00008 -0.00165 0.00161 -0.00005 5.09996 R13 5.13530 0.00001 -0.00176 -0.00025 -0.00200 5.13329 R14 5.11603 0.00039 0.00249 0.00195 0.00445 5.12049 R15 5.05240 -0.00002 -0.00084 0.00374 0.00290 5.05530 R16 5.22705 -0.00011 0.00177 0.00007 0.00184 5.22889 R17 5.11048 -0.00087 -0.00302 0.00044 -0.00258 5.10790 R18 5.24225 -0.00109 -0.00299 -0.00164 -0.00464 5.23762 R19 5.07887 -0.00015 -0.00512 0.00258 -0.00254 5.07633 R20 5.13332 -0.00081 -0.00469 0.00240 -0.00230 5.13102 R21 5.26020 -0.00126 -0.00435 -0.00077 -0.00512 5.25508 R22 5.09026 -0.00049 -0.00379 0.00100 -0.00279 5.08747 R23 5.09247 -0.00023 -0.00254 0.00059 -0.00195 5.09051 R24 5.25955 0.00034 -0.00078 0.00142 0.00063 5.26018 R25 5.12628 -0.00006 -0.00498 0.00512 0.00013 5.12642 R26 5.11563 -0.00020 -0.00388 0.00303 -0.00085 5.11478 R27 5.24707 0.00038 -0.00013 0.00229 0.00215 5.24922 R28 5.05674 0.00041 0.00022 0.00255 0.00277 5.05951 R29 5.04948 -0.00002 -0.00177 0.00247 0.00071 5.05018 R30 5.22945 0.00017 -0.00033 0.00245 0.00213 5.23157 R31 5.15366 -0.00053 -0.00459 0.00212 -0.00246 5.15120 R32 5.07165 0.00012 -0.00054 0.00201 0.00147 5.07312 R33 5.09264 0.00025 -0.00038 0.00139 0.00100 5.09365 R34 5.06713 -0.00003 -0.00374 0.00406 0.00030 5.06743 R35 5.06906 0.00016 -0.00520 0.00784 0.00262 5.07168 R36 5.07829 0.00009 -0.00118 0.00187 0.00069 5.07898 R37 5.09498 0.00020 -0.00123 0.00135 0.00012 5.09511 R38 3.69563 0.00215 0.00813 -0.01742 -0.00929 3.68634 R39 2.45634 0.00477 0.00530 -0.00080 0.00451 2.46084 R40 2.77491 0.00127 0.00250 0.00059 0.00309 2.77800 R41 2.78159 -0.00244 -0.00233 -0.00376 -0.00609 2.77551 R42 2.59623 0.00036 -0.00009 0.00169 0.00160 2.59784 R43 2.33955 -0.00094 0.00063 -0.00135 -0.00072 2.33883 R44 2.58742 -0.00036 0.00117 -0.00258 -0.00141 2.58601 R45 2.34069 0.00050 -0.00025 -0.00078 -0.00103 2.33966 R46 1.87120 0.00099 0.00166 -0.00102 0.00064 1.87184 R47 1.85821 0.00123 0.00092 0.00053 0.00145 1.85967 A1 1.84716 0.00206 -0.01028 0.02061 0.01033 1.85749 A2 1.51854 -0.00081 0.00885 -0.01584 -0.00703 1.51150 A3 1.64066 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-2.78721 D32 1.57143 0.00013 -0.00494 0.00660 0.00168 1.57311 D33 0.21826 0.00009 -0.00880 0.00783 -0.00097 0.21729 D34 1.56106 -0.00009 -0.00037 -0.00148 -0.00185 1.55921 D35 0.19115 0.00033 0.00502 -0.00054 0.00449 0.19564 D36 -1.43439 0.00000 0.00134 -0.00082 0.00052 -1.43387 D37 -2.80430 0.00042 0.00673 0.00012 0.00686 -2.79744 D38 -0.37051 0.00015 0.00069 0.00458 0.00529 -0.36522 D39 -2.58351 0.00016 -0.00395 0.00164 -0.00232 -2.58583 D40 2.59096 0.00003 -0.00119 0.00379 0.00262 2.59358 D41 0.37796 0.00004 -0.00583 0.00085 -0.00498 0.37298 D42 1.43146 -0.00015 0.00121 0.00029 0.00150 1.43296 D43 2.79341 -0.00007 0.00163 -0.00001 0.00161 2.79502 D44 -1.56390 -0.00004 0.00304 0.00084 0.00387 -1.56002 D45 -0.20195 0.00004 0.00346 0.00053 0.00399 -0.19796 D46 -2.60429 -0.00002 0.00254 -0.00640 -0.00387 -2.60816 D47 -0.40201 0.00005 0.00798 -0.00385 0.00413 -0.39788 D48 0.38456 -0.00006 -0.00407 -0.00091 -0.00499 0.37957 D49 2.58684 0.00001 0.00137 0.00164 0.00301 2.58984 D50 1.58811 0.00000 -0.00601 0.00467 -0.00133 1.58678 D51 0.24380 -0.00012 -0.00733 0.00485 -0.00248 0.24132 D52 -1.42694 0.00005 -0.00040 0.00014 -0.00026 -1.42719 D53 -2.77125 -0.00007 -0.00171 0.00032 -0.00140 -2.77265 D54 -1.58953 0.00004 0.00416 0.00112 0.00528 -1.58425 D55 -0.22709 0.00009 0.00417 0.00205 0.00624 -0.22085 D56 1.42666 -0.00001 -0.00125 0.00536 0.00412 1.43078 D57 2.78910 0.00004 -0.00123 0.00629 0.00507 2.79418 D58 -1.08445 0.00003 -0.00282 0.01262 0.00985 -1.07460 D59 1.65412 -0.00015 0.00106 -0.00299 -0.00193 1.65218 D60 0.85600 0.00016 0.00061 -0.00664 -0.00608 0.84992 D61 2.90398 0.00004 -0.00277 0.00043 -0.00236 2.90162 D62 -1.78016 0.00049 -0.00585 0.01434 0.00844 -1.77172 D63 0.26783 0.00037 -0.00924 0.02141 0.01216 0.27998 D64 -2.24120 0.00004 -0.00190 0.00277 0.00086 -2.24034 D65 -0.38962 0.00001 -0.00255 0.00457 0.00203 -0.38759 D66 0.49475 -0.00040 0.00591 -0.01699 -0.01104 0.48371 D67 2.34633 -0.00044 0.00526 -0.01519 -0.00987 2.33646 D68 -1.66681 -0.00100 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0.00352 0.00058 -1.74141 D87 0.25789 -0.00023 -0.00081 0.00322 0.00242 0.26031 D88 1.73180 -0.00006 0.00546 -0.00475 0.00070 1.73250 D89 -0.26281 0.00014 0.00343 -0.00389 -0.00047 -0.26327 D90 -0.89241 -0.00009 0.00032 -0.00012 0.00018 -0.89223 D91 -2.88701 0.00011 -0.00171 0.00075 -0.00099 -2.88800 D92 -0.49455 0.00000 -0.00214 0.00236 0.00021 -0.49434 D93 -2.34511 0.00003 -0.00299 0.00223 -0.00076 -2.34587 D94 2.24650 -0.00011 0.00091 -0.00025 0.00066 2.24716 D95 0.39594 -0.00008 0.00007 -0.00038 -0.00031 0.39563 D96 1.04913 0.00044 0.00596 -0.00560 0.00035 1.04949 D97 -1.68299 0.00052 0.00267 -0.00162 0.00105 -1.68194 D98 1.68576 -0.00055 -0.00206 -0.00035 -0.00241 1.68335 D99 -1.01367 -0.00040 -0.00584 0.00759 0.00175 -1.01192 D100 -2.23641 -0.00011 -0.00194 0.00067 -0.00126 -2.23767 D101 -0.38526 0.00006 -0.00132 0.00159 0.00028 -0.38498 D102 0.46498 -0.00018 0.00091 -0.00529 -0.00438 0.46060 D103 2.31613 -0.00001 0.00154 -0.00438 -0.00284 2.31329 D104 0.86945 -0.00013 -0.00067 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D140 3.11793 -0.00009 0.00328 -0.00781 -0.00452 3.11341 D141 -0.02728 0.00018 0.00915 -0.00860 0.00054 -0.02674 D142 -2.95114 -0.00011 -0.02424 0.01985 -0.00442 -2.95556 D143 0.14181 0.00045 -0.01459 0.01504 0.00048 0.14229 Item Value Threshold Converged? Maximum Force 0.006536 0.000450 NO RMS Force 0.000841 0.000300 NO Maximum Displacement 0.347185 0.001800 NO RMS Displacement 0.055316 0.001200 NO Predicted change in Energy=-4.981127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.385621 0.148345 2.641429 2 48 0 -1.893002 0.225040 -2.873195 3 48 0 2.350538 1.518315 -2.189723 4 48 0 1.289328 -2.833892 -1.926388 5 48 0 -3.850352 -1.261946 0.343735 6 48 0 -2.868742 2.861068 0.062030 7 48 0 0.821603 3.928147 0.710627 8 48 0 3.815555 1.062287 1.584763 9 48 0 2.951343 -2.714499 1.773992 10 48 0 -1.066054 -3.924963 1.171748 11 48 0 -0.887183 4.393360 -2.193784 12 48 0 -2.921922 -3.810660 -1.676658 13 48 0 5.086284 -1.347529 -0.449620 14 16 0 -1.188757 -0.139728 5.465320 15 6 0 -3.095475 -0.515299 5.295891 16 6 0 -2.929622 0.687504 5.766572 17 6 0 -3.527516 1.963108 6.181953 18 6 0 -3.978340 -1.562949 4.762942 19 8 0 -3.262517 -2.494096 4.060631 20 8 0 -2.558596 2.925317 6.340672 21 1 0 -3.828212 -3.123105 3.545368 22 1 0 -2.939458 3.796475 6.594574 23 8 0 -5.208122 -1.550699 4.905655 24 8 0 -4.739676 2.138034 6.360451 25 34 0 -1.560135 5.198983 0.419564 26 34 0 1.768597 4.138701 -1.895540 27 34 0 1.548589 2.127876 2.575651 28 34 0 -2.932811 2.714222 -2.704963 29 34 0 0.720028 -0.454496 -3.096068 30 34 0 4.766911 1.258606 -1.023807 31 34 0 5.114503 -1.193031 2.349923 32 34 0 3.614903 -3.582603 -0.779844 33 34 0 0.487156 -2.475926 2.793408 34 34 0 -0.462371 -4.834755 -1.372274 35 34 0 -3.788504 -3.879205 1.042519 36 34 0 -2.945990 0.801997 1.785498 37 34 0 -3.970598 -1.452822 -2.414064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.717443 0.000000 3 Cd 5.718690 4.488578 0.000000 4 Cd 5.706500 4.514502 4.487451 0.000000 5 Cd 4.390066 4.048578 7.252538 5.834448 0.000000 6 Cd 4.491999 4.064020 5.840742 7.326385 4.247607 7 Cd 4.412742 5.824591 4.069025 7.273086 6.992771 8 Cd 4.427383 7.291228 4.074431 5.821531 8.106069 9 Cd 4.481479 7.328363 5.829984 4.058246 7.100606 10 Cd 4.383468 5.853882 7.252715 4.041870 3.940759 11 Cd 6.453759 4.341448 4.329981 7.552606 6.870361 12 Cd 6.383762 4.333272 7.513991 4.330250 3.382294 13 Cd 6.460183 7.553617 4.327277 4.336704 8.972191 14 S 2.949978 8.376147 8.595080 8.248440 5.879974 15 C 3.850961 8.290236 9.477820 8.761489 5.064698 16 C 4.065606 8.714014 9.585039 9.454174 5.835689 17 C 5.069535 9.364199 10.238864 10.581039 6.677573 18 C 4.509653 8.115178 9.893858 8.608760 4.431295 19 O 4.156099 7.572794 9.309820 7.528555 3.959679 20 O 5.110557 9.624441 9.942178 10.785142 7.427319 21 H 4.834349 7.493535 9.623461 7.497531 3.703358 22 H 5.954686 10.172948 10.504187 11.595309 8.092610 23 O 5.591957 8.640242 10.811872 9.515264 4.768441 24 O 6.061995 9.850042 11.124778 11.390375 6.967901 25 Se 5.641375 5.974376 5.970683 8.840249 6.855249 26 Se 6.414646 5.447922 2.700300 6.989113 8.108879 27 Se 2.768399 6.719766 4.870675 6.704827 6.754325 28 Se 6.454131 2.702874 5.441456 7.015283 5.093756 29 Se 5.874075 2.709126 2.715144 2.711785 5.776902 30 Se 6.419908 6.988772 2.695490 5.445803 9.081882 31 Se 5.668830 8.854209 5.966514 5.967514 9.186848 32 Se 6.452075 7.015502 5.441116 2.698783 7.897969 33 Se 2.769772 6.713475 6.652650 4.800843 5.127243 34 Se 6.398984 5.468180 6.995869 2.716422 5.214218 35 Se 5.509745 5.980850 8.790248 5.974234 2.709644 36 Se 2.777655 4.810933 6.660983 6.703409 2.675147 37 Se 6.401079 2.709691 6.988186 5.460036 2.767011 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.895893 0.000000 8 Cd 7.087606 4.235684 0.000000 9 Cd 8.239609 7.056294 3.879018 0.000000 10 Cd 7.108543 8.089946 6.990948 4.238797 0.000000 11 Cd 3.370933 3.401761 6.891242 8.999955 8.975149 12 Cd 6.894767 8.922009 8.931746 6.899551 3.401577 13 Cd 9.014240 6.882328 3.400100 3.372095 6.864639 14 S 6.404894 6.572386 6.445673 6.115209 5.725191 15 C 6.232541 7.490818 8.001474 7.335140 5.723016 16 C 6.104907 7.080680 7.945150 7.880361 6.772012 17 C 6.220433 7.260277 8.710128 9.126103 8.113589 18 C 6.549940 8.343431 8.816886 7.634160 5.192031 19 O 6.694897 8.315513 8.299210 6.624904 3.900958 20 O 6.286626 6.642952 8.168192 9.111615 8.710442 21 H 6.990319 8.909360 8.932450 7.019053 3.729150 22 H 6.599555 6.984536 8.843313 10.016603 9.619631 23 O 6.956802 9.163711 9.964074 8.816951 6.061016 24 O 6.610090 8.127290 9.856796 10.185012 8.785105 25 Se 2.702985 2.715220 6.882441 9.209294 9.168221 26 Se 5.193201 2.780870 5.076108 7.863250 9.081089 27 Se 5.135044 2.692174 2.693784 5.104798 6.741228 28 Se 2.771627 5.218764 8.165236 9.173620 7.911539 29 Se 5.817716 5.805929 5.813184 5.814109 5.783467 30 Se 7.877190 5.069533 2.783569 5.187439 8.106376 31 Se 9.241341 6.880607 2.712783 2.706625 6.859361 32 Se 9.179722 8.150791 5.215998 2.777768 5.083038 33 Se 6.870661 6.742550 5.005799 2.677377 2.672442 34 Se 8.189844 9.098106 7.862559 5.103717 2.768430 35 Se 6.873035 9.072927 9.084828 6.878746 2.725900 36 Se 2.686277 5.012276 6.769530 6.866179 5.123963 37 Se 5.094583 7.853898 9.107172 8.188095 5.235065 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.468384 0.000000 13 Cd 8.466535 8.467822 0.000000 14 S 8.905151 8.215074 8.707551 0.000000 15 C 9.223162 7.714011 10.032183 1.950727 0.000000 16 C 9.015109 8.696851 10.345877 1.950815 1.302223 17 C 9.112105 9.770410 11.363786 3.225721 2.667258 18 C 9.665863 6.901931 10.458710 3.209465 1.470053 19 O 9.601925 5.896255 9.558214 3.437540 2.338676 20 O 8.819621 10.477737 11.081943 3.469467 3.635608 21 H 9.903776 5.344497 9.928789 4.421932 3.225196 22 H 9.044520 11.237530 11.853015 4.453523 4.505809 23 O 10.217847 7.325365 11.605819 4.296436 2.384872 24 O 9.648997 10.162987 12.452940 4.312597 3.298009 25 Se 2.816288 9.349988 9.369482 7.355230 7.667389 26 Se 2.684579 9.232617 6.572401 9.012944 9.850665 27 Se 5.814887 8.563516 5.809130 4.580969 5.996116 28 Se 2.695441 6.605423 9.267700 8.828379 8.629596 29 Se 5.186420 5.151928 5.183184 8.777238 9.218825 30 Se 6.569955 9.232650 2.687681 8.918188 10.242189 31 Se 9.374074 9.362129 2.803944 7.109587 8.748817 32 Se 9.267361 6.601997 2.696214 8.598291 9.557829 33 Se 8.599301 5.777959 5.739555 3.924999 4.789752 34 Se 9.274344 2.681569 6.618128 8.326080 8.369908 35 Se 9.344874 2.854748 9.348676 6.348507 5.466930 36 Se 5.742060 5.767469 8.610089 4.185189 3.752396 37 Se 6.613155 2.683819 9.268076 8.458578 7.815894 16 17 18 19 20 16 C 0.000000 17 C 1.468735 0.000000 18 C 2.677989 3.827521 0.000000 19 O 3.625415 4.943369 1.368457 0.000000 20 O 2.339884 1.374717 4.964821 5.921497 0.000000 21 H 4.501329 5.736860 1.984719 0.990535 6.782999 22 H 3.217356 1.969088 5.758262 6.789442 0.984092 23 O 3.307914 4.098806 1.238096 2.321517 5.395738 24 O 2.394374 1.237656 4.102310 5.378457 2.318905 25 Se 7.128775 6.895405 8.392638 8.679800 6.420748 26 Se 9.627668 9.900905 10.481959 10.236311 9.382542 27 Se 5.684279 6.228917 6.996668 6.834802 5.628522 28 Se 8.710597 8.938407 8.669309 8.544503 9.055833 29 Se 9.652487 10.486569 9.223197 8.440318 10.546306 30 Se 10.279690 11.009851 10.859421 10.217925 10.520291 31 Se 8.939679 9.966452 9.414844 8.648338 9.579317 32 Se 10.194126 11.412085 9.615550 8.480209 11.452810 33 Se 5.524615 6.877852 4.965203 3.958059 7.143747 34 Se 9.356592 10.614726 7.791510 6.544919 11.140127 35 Se 6.626402 7.785533 4.386641 3.362170 8.711179 36 Se 3.982754 4.584231 3.940037 4.017542 5.040653 37 Se 8.519826 9.260476 7.177855 6.596006 9.889755 21 22 23 24 25 21 H 0.000000 22 H 7.613681 0.000000 23 O 2.495394 6.049096 0.000000 24 O 6.036145 2.458867 3.992822 0.000000 25 Se 9.174529 6.480765 8.887690 7.400881 0.000000 26 Se 10.661218 9.714161 11.282736 10.701480 4.190986 27 Se 7.577806 6.251282 8.038282 7.339421 4.872841 28 Se 8.598998 9.362303 9.015991 9.261668 4.221486 29 Se 8.480368 11.196925 10.018593 11.222983 7.037090 30 Se 10.674872 11.129628 11.939514 12.069625 7.592193 31 Se 9.226398 10.381643 10.640314 11.148327 9.441129 32 Se 8.620821 12.320409 10.691085 12.389855 10.263325 33 Se 4.427943 8.095280 6.144414 7.831488 8.290402 34 Se 6.200148 12.004365 8.527577 11.256562 10.251423 35 Se 2.614865 9.511166 4.728750 8.086551 9.368415 36 Se 4.391115 5.665171 4.515286 5.092397 4.808311 37 Se 6.190715 10.477306 7.424240 9.511985 7.621436 26 27 28 29 30 26 Se 0.000000 27 Se 4.907481 0.000000 28 Se 4.978708 6.950657 0.000000 29 Se 4.861915 6.286776 4.851491 0.000000 30 Se 4.247912 4.906049 8.014413 4.858626 0.000000 31 Se 7.592523 4.878024 10.275103 7.036737 4.184901 32 Se 8.016992 6.938196 9.285937 4.850799 4.982363 33 Se 8.208631 4.729593 8.298547 6.231078 6.843549 34 Se 9.261422 8.252776 8.053954 4.853474 8.037156 35 Se 10.188247 8.180470 7.632111 7.013088 10.191268 36 Se 6.849157 4.752213 4.880678 6.232828 8.221284 37 Se 8.029467 8.257123 4.304170 4.843940 9.253578 31 32 33 34 35 31 Se 0.000000 32 Se 4.213585 0.000000 33 Se 4.822328 4.876030 0.000000 34 Se 7.630101 4.306161 4.880429 0.000000 35 Se 9.390867 7.630165 4.828672 4.219889 0.000000 36 Se 8.322875 8.297650 4.852540 6.921912 4.814094 37 Se 10.261682 8.046518 6.930806 4.983016 4.227110 36 37 36 Se 0.000000 37 Se 4.875485 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.587442 0.003377 2.453807 2 48 0 -1.540252 0.759672 -3.132724 3 48 0 2.660240 1.765073 -1.911099 4 48 0 1.417898 -2.533812 -2.247834 5 48 0 -3.858732 -0.977503 -0.304675 6 48 0 -2.702220 3.099687 -0.019780 7 48 0 0.943213 3.910858 1.089632 8 48 0 3.728339 0.826075 1.907072 9 48 0 2.710500 -2.902821 1.581314 10 48 0 -1.270044 -3.845792 0.470693 11 48 0 -0.452689 4.774717 -1.889827 12 48 0 -2.830718 -3.329433 -2.507293 13 48 0 5.103269 -1.402808 -0.261413 14 16 0 -1.675019 -0.555499 5.138431 15 6 0 -3.568353 -0.818389 4.749188 16 6 0 -3.405281 0.315861 5.367790 17 6 0 -3.993570 1.565042 5.868434 18 6 0 -4.432576 -1.757422 4.019536 19 8 0 -3.685993 -2.638654 3.285561 20 8 0 -3.010058 2.456393 6.226265 21 1 0 -4.221056 -3.179214 2.651005 22 1 0 -3.381579 3.311475 6.541298 23 8 0 -5.669136 -1.702123 4.046807 24 8 0 -5.210111 1.777049 5.951351 25 34 0 -1.349582 5.318588 0.723842 26 34 0 2.149527 4.361885 -1.375042 27 34 0 1.415769 1.883215 2.796428 28 34 0 -2.498735 3.262038 -2.779156 29 34 0 1.055073 -0.015454 -3.185922 30 34 0 4.938700 1.263027 -0.561198 31 34 0 4.861208 -1.559435 2.527669 32 34 0 3.589875 -3.514833 -0.981523 33 34 0 0.168385 -2.660406 2.385824 34 34 0 -0.452722 -4.497405 -2.092819 35 34 0 -3.962946 -3.655790 0.092926 36 34 0 -3.025062 0.869227 1.442035 37 34 0 -3.713646 -0.857187 -3.065259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148701 0.0144509 0.0118078 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4076.6236001057 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14594 LenP2D= 38410. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39812120 A.U. after 13 cycles Convg = 0.4516D-08 -V/T = 2.1787 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14594 LenP2D= 38410. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000326534 0.001234668 0.000345872 2 48 0.000224756 0.000381410 -0.000080350 3 48 -0.000039577 0.000039555 -0.000075418 4 48 0.000156771 -0.000183198 -0.000043321 5 48 -0.000367015 0.000911322 -0.000776367 6 48 0.000243090 0.000224539 0.000106498 7 48 -0.000225338 -0.000092665 0.000078850 8 48 0.000055923 -0.000287169 -0.000015729 9 48 0.000462652 0.000213311 -0.000093416 10 48 -0.000219935 0.000269159 0.000221925 11 48 -0.000010093 0.000400731 0.000522857 12 48 0.000280401 -0.000046761 -0.000314237 13 48 0.000171097 0.000054140 0.000143264 14 16 -0.001438812 -0.000233328 0.000688204 15 6 0.002745640 -0.000014235 0.000811000 16 6 -0.001002320 0.000668865 -0.000421643 17 6 0.001462280 -0.000693997 -0.000158529 18 6 -0.000698327 0.000197710 -0.002240334 19 8 0.000479676 0.003569010 0.003950618 20 8 0.000595001 -0.000322459 -0.000236354 21 1 -0.000425382 -0.002827451 -0.002249496 22 1 -0.000547040 0.000387344 0.000290271 23 8 -0.000945891 -0.000337815 0.000715049 24 8 -0.000078273 -0.000121077 -0.000039114 25 34 0.000061259 -0.000450992 -0.000234995 26 34 0.000065682 -0.000050780 -0.000038193 27 34 0.000024452 0.000038689 -0.000582094 28 34 -0.000157157 -0.000364658 -0.000053067 29 34 -0.000023662 -0.000029100 0.000036259 30 34 0.000036290 0.000062142 -0.000032594 31 34 -0.000468416 0.000067610 0.000126377 32 34 -0.000219576 -0.000029062 -0.000205945 33 34 -0.000004335 -0.000568082 0.000008333 34 34 -0.000401853 0.000222639 0.000034590 35 34 0.000070899 -0.000969624 -0.000695943 36 34 0.000033635 -0.000586903 0.000113744 37 34 -0.000223036 -0.000733486 0.000393426 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950618 RMS 0.000817386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003359703 RMS 0.000562430 Search for a local minimum. Step number 29 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 DE= -3.18D-04 DEPred=-4.98D-04 R= 6.38D-01 SS= 1.41D+00 RLast= 3.27D-01 DXNew= 1.3683D+00 9.8117D-01 Trust test= 6.38D-01 RLast= 3.27D-01 DXMaxT set to 9.81D-01 ITU= 1 0 1 1 1 0 0 -1 0 0 -1 0 -1 0 -1 1 1 1 1 0 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00146 0.00254 0.00519 0.00952 0.00955 Eigenvalues --- 0.00991 0.01153 0.01316 0.01397 0.01540 Eigenvalues --- 0.01687 0.01778 0.01837 0.01945 0.02037 Eigenvalues --- 0.02055 0.02296 0.02686 0.02728 0.02888 Eigenvalues --- 0.03241 0.03790 0.03954 0.04401 0.04580 Eigenvalues --- 0.04779 0.04943 0.05172 0.06370 0.06771 Eigenvalues --- 0.06999 0.07149 0.07225 0.07540 0.07615 Eigenvalues --- 0.07692 0.07784 0.07920 0.08058 0.08212 Eigenvalues --- 0.08371 0.08764 0.08923 0.08985 0.09020 Eigenvalues --- 0.09042 0.09109 0.09143 0.09353 0.09410 Eigenvalues --- 0.09450 0.09494 0.09599 0.09642 0.09779 Eigenvalues --- 0.09904 0.10069 0.10115 0.10132 0.10521 Eigenvalues --- 0.10636 0.10956 0.11032 0.11064 0.11083 Eigenvalues --- 0.11425 0.11699 0.11804 0.12154 0.12341 Eigenvalues --- 0.12816 0.12878 0.13094 0.13607 0.14289 Eigenvalues --- 0.14799 0.15356 0.15810 0.15894 0.16059 Eigenvalues --- 0.17393 0.17925 0.18258 0.18330 0.18721 Eigenvalues --- 0.19140 0.19628 0.19724 0.22396 0.24607 Eigenvalues --- 0.24772 0.24989 0.26231 0.27111 0.29187 Eigenvalues --- 0.31733 0.38571 0.41643 0.45680 0.48910 Eigenvalues --- 0.54160 0.58230 0.71231 0.79424 0.82363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 RFO step: Lambda=-1.72559287D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.66247 0.25094 0.18954 -0.10295 Iteration 1 RMS(Cart)= 0.04730793 RMS(Int)= 0.00240241 Iteration 2 RMS(Cart)= 0.00359415 RMS(Int)= 0.00002466 Iteration 3 RMS(Cart)= 0.00002464 RMS(Int)= 0.00002080 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002080 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.57465 0.00099 0.00161 -0.00335 -0.00174 5.57291 R2 5.23152 -0.00040 0.00122 -0.00412 -0.00289 5.22863 R3 5.23411 0.00058 -0.00150 0.00599 0.00449 5.23860 R4 5.24901 0.00024 0.00113 0.00065 0.00179 5.25080 R5 5.10769 -0.00020 -0.00052 0.00206 0.00152 5.10921 R6 5.11951 -0.00006 -0.00007 -0.00072 -0.00080 5.11871 R7 5.12057 0.00034 -0.00052 0.00336 0.00284 5.12342 R8 5.10283 0.00000 -0.00055 0.00279 0.00223 5.10506 R9 5.13088 -0.00001 0.00043 -0.00219 -0.00177 5.12911 R10 5.09374 0.00011 -0.00052 0.00270 0.00219 5.09592 R11 5.12453 -0.00007 -0.00019 0.00073 0.00052 5.12505 R12 5.09996 -0.00017 -0.00036 0.00072 0.00036 5.10032 R13 5.13329 -0.00009 0.00036 -0.00050 -0.00014 5.13316 R14 5.12049 0.00067 -0.00150 0.00736 0.00587 5.12635 R15 5.05530 0.00063 -0.00135 0.00856 0.00723 5.06253 R16 5.22889 -0.00018 -0.00068 -0.00031 -0.00097 5.22792 R17 5.10790 -0.00019 0.00026 -0.00291 -0.00266 5.10524 R18 5.23762 -0.00014 0.00078 -0.00527 -0.00451 5.23311 R19 5.07633 -0.00002 0.00010 0.00131 0.00140 5.07773 R20 5.13102 -0.00016 -0.00004 -0.00033 -0.00038 5.13064 R21 5.25508 -0.00021 0.00081 -0.00487 -0.00406 5.25103 R22 5.08747 -0.00024 0.00032 -0.00342 -0.00309 5.08438 R23 5.09051 -0.00009 0.00026 -0.00237 -0.00210 5.08841 R24 5.26018 0.00006 -0.00037 0.00188 0.00152 5.26171 R25 5.12642 -0.00020 -0.00072 0.00405 0.00332 5.12974 R26 5.11478 -0.00016 -0.00028 0.00131 0.00103 5.11581 R27 5.24922 0.00007 -0.00088 0.00472 0.00385 5.25307 R28 5.05951 0.00026 -0.00116 0.00656 0.00539 5.06490 R29 5.05018 0.00050 -0.00061 0.00527 0.00465 5.05483 R30 5.23157 0.00024 -0.00104 0.00272 0.00167 5.23324 R31 5.15120 -0.00002 0.00021 0.00139 0.00157 5.15278 R32 5.07312 0.00008 -0.00091 0.00355 0.00265 5.07577 R33 5.09365 0.00028 -0.00067 0.00450 0.00383 5.09748 R34 5.06743 -0.00041 -0.00077 0.00273 0.00198 5.06941 R35 5.07168 -0.00029 -0.00179 0.00755 0.00578 5.07746 R36 5.07898 0.00003 -0.00063 0.00284 0.00222 5.08120 R37 5.09511 0.00011 -0.00039 0.00321 0.00283 5.09793 R38 3.68634 -0.00168 0.00489 -0.01492 -0.01002 3.67632 R39 2.46084 -0.00022 -0.00044 -0.00245 -0.00290 2.45795 R40 2.77800 0.00046 -0.00093 0.00357 0.00264 2.78063 R41 2.77551 -0.00127 0.00214 -0.00736 -0.00522 2.77029 R42 2.59784 0.00009 -0.00043 0.00157 0.00115 2.59898 R43 2.33883 0.00005 0.00039 -0.00124 -0.00085 2.33798 R44 2.58601 -0.00135 0.00100 -0.00469 -0.00368 2.58233 R45 2.33966 0.00102 0.00046 -0.00023 0.00023 2.33989 R46 1.87184 0.00321 0.00008 0.00352 0.00361 1.87545 R47 1.85967 0.00063 -0.00040 0.00177 0.00136 1.86103 A1 1.85749 -0.00112 -0.00481 0.01938 0.01457 1.87207 A2 1.51150 0.00091 0.00368 -0.00783 -0.00417 1.50734 A3 1.63785 0.00060 0.00144 -0.00828 -0.00682 1.63103 A4 2.04725 0.00014 -0.00013 0.00181 0.00166 2.04891 A5 2.05831 0.00025 -0.00112 0.00224 0.00111 2.05942 A6 2.12979 -0.00056 0.00119 -0.00523 -0.00403 2.12576 A7 2.22330 0.00001 0.00019 0.00090 0.00107 2.22438 A8 1.83873 -0.00006 -0.00078 0.00163 0.00086 1.83959 A9 2.21199 0.00005 0.00056 -0.00243 -0.00186 2.21013 A10 2.22943 -0.00007 0.00023 0.00000 0.00022 2.22966 A11 1.81272 0.00009 -0.00047 0.00038 -0.00009 1.81263 A12 2.23030 -0.00002 0.00034 -0.00093 -0.00059 2.22970 A13 2.22379 0.00001 0.00062 -0.00187 -0.00126 2.22254 A14 2.21293 -0.00008 0.00010 0.00025 0.00034 2.21327 A15 1.83866 0.00006 -0.00074 0.00179 0.00107 1.83973 A16 2.21244 0.00017 0.00157 -0.01263 -0.01105 2.20139 A17 1.76337 -0.00054 0.00024 -0.00091 -0.00070 1.76268 A18 2.22065 0.00034 0.00027 0.00477 0.00498 2.22562 A19 1.76101 -0.00017 0.00059 -0.00344 -0.00285 1.75816 A20 2.20439 -0.00003 -0.00091 0.00230 0.00138 2.20577 A21 2.21334 0.00025 0.00113 -0.00288 -0.00176 2.21158 A22 1.73434 -0.00014 0.00080 -0.00404 -0.00324 1.73110 A23 2.24479 0.00004 -0.00048 0.00231 0.00183 2.24663 A24 2.22422 0.00011 0.00010 0.00117 0.00128 2.22550 A25 2.21986 0.00000 0.00087 -0.00072 0.00014 2.22000 A26 2.24987 -0.00015 -0.00056 -0.00169 -0.00226 2.24761 A27 1.73079 0.00016 -0.00001 0.00358 0.00356 1.73435 A28 1.75218 0.00011 0.00036 0.00141 0.00179 1.75396 A29 2.21989 -0.00024 -0.00049 -0.00202 -0.00251 2.21738 A30 2.21151 0.00015 0.00102 -0.00100 0.00002 2.21152 A31 2.22569 -0.00004 0.00214 -0.00515 -0.00300 2.22269 A32 2.21445 0.00065 -0.00220 0.00827 0.00608 2.22053 A33 1.75151 -0.00056 0.00009 -0.00168 -0.00161 1.74990 A34 2.36421 -0.00025 0.00039 -0.00593 -0.00559 2.35862 A35 2.38196 -0.00003 0.00048 -0.00487 -0.00439 2.37758 A36 2.36428 -0.00013 0.00025 -0.00410 -0.00386 2.36043 A37 1.77396 0.00151 0.00085 -0.01350 -0.01265 1.76131 A38 1.23056 -0.00174 -0.00642 0.01536 0.00898 1.23953 A39 2.42754 0.00048 0.00365 -0.01065 -0.00696 2.42058 A40 2.61750 0.00125 0.00200 -0.00645 -0.00442 2.61308 A41 2.59169 0.00185 -0.00699 0.01682 0.00983 2.60151 A42 1.93225 0.00058 0.00006 -0.00063 -0.00056 1.93168 A43 2.16788 -0.00045 0.00005 0.00048 0.00053 2.16842 A44 2.18306 -0.00013 -0.00012 0.00014 0.00003 2.18308 A45 1.93567 -0.00336 0.00020 -0.00657 -0.00646 1.92921 A46 2.15040 0.00167 0.00078 0.00120 0.00189 2.15229 A47 2.19625 0.00174 -0.00098 0.00629 0.00522 2.20147 A48 1.98266 0.00321 0.00310 0.00161 0.00472 1.98738 A49 1.95694 -0.00064 0.00068 -0.00380 -0.00312 1.95382 A50 1.60483 0.00012 -0.00078 0.00327 0.00249 1.60732 A51 1.67299 0.00001 0.00043 0.00020 0.00063 1.67362 A52 1.86831 0.00016 -0.00035 0.00364 0.00327 1.87159 A53 1.34325 -0.00006 0.00102 -0.00783 -0.00683 1.33642 A54 1.88173 -0.00003 0.00022 0.00011 0.00033 1.88206 A55 1.89005 0.00007 -0.00023 -0.00007 -0.00029 1.88976 A56 1.81002 0.00005 -0.00082 0.00112 0.00030 1.81032 A57 1.67301 0.00000 0.00021 0.00192 0.00212 1.67513 A58 1.86873 0.00013 -0.00031 0.00279 0.00247 1.87120 A59 1.32856 -0.00006 0.00121 -0.00787 -0.00669 1.32187 A60 1.94928 0.00004 -0.00083 0.00073 -0.00010 1.94917 A61 1.96827 -0.00006 -0.00075 0.00118 0.00043 1.96870 A62 1.94709 0.00000 -0.00090 0.00159 0.00069 1.94779 A63 1.67676 0.00003 0.00009 0.00004 0.00013 1.67688 A64 1.86749 0.00005 -0.00023 0.00237 0.00214 1.86962 A65 1.34079 0.00001 0.00040 -0.00059 -0.00019 1.34060 A66 1.59543 0.00014 -0.00038 0.00012 -0.00027 1.59516 A67 1.66899 0.00002 0.00034 -0.00007 0.00026 1.66926 A68 1.86744 0.00008 -0.00038 0.00287 0.00249 1.86993 A69 1.32708 0.00003 0.00007 0.00169 0.00175 1.32883 A70 1.93216 -0.00011 -0.00008 -0.00165 -0.00173 1.93043 A71 1.87266 0.00015 0.00036 -0.00343 -0.00309 1.86957 A72 1.82922 -0.00013 -0.00195 0.00391 0.00196 1.83118 A73 1.65691 0.00011 -0.00013 0.00161 0.00147 1.65837 A74 1.86190 0.00018 -0.00036 0.00265 0.00229 1.86419 A75 1.34775 0.00007 -0.00019 0.00116 0.00096 1.34871 A76 1.62205 -0.00026 -0.00084 0.00449 0.00366 1.62571 A77 1.87144 0.00046 -0.00317 0.01535 0.01218 1.88362 A78 1.93005 -0.00014 -0.00003 0.00225 0.00221 1.93226 A79 1.82898 -0.00044 -0.00044 -0.00433 -0.00478 1.82420 A80 1.66377 -0.00011 0.00057 -0.00276 -0.00220 1.66157 A81 1.86603 -0.00005 -0.00030 0.00280 0.00248 1.86850 A82 1.33849 0.00008 -0.00059 0.00164 0.00105 1.33954 D1 2.51585 -0.00085 -0.00743 -0.04336 -0.05082 2.46504 D2 -1.71687 -0.00053 -0.00692 -0.04215 -0.04907 -1.76594 D3 0.41073 -0.00107 -0.00559 -0.04749 -0.05304 0.35769 D4 -2.24266 0.00022 0.00078 0.00304 0.00384 -2.23883 D5 2.09249 0.00015 0.00173 0.00173 0.00347 2.09596 D6 2.38700 -0.00029 -0.00088 0.00112 0.00023 2.38723 D7 0.43896 -0.00036 0.00007 -0.00020 -0.00013 0.43883 D8 -0.43426 0.00036 -0.00089 0.00594 0.00507 -0.42919 D9 -2.38229 0.00029 0.00006 0.00462 0.00470 -2.37759 D10 -2.30742 0.00109 0.00305 -0.01657 -0.01352 -2.32094 D11 1.98927 0.00121 0.00521 -0.01847 -0.01326 1.97601 D12 -0.44433 0.00031 -0.00047 0.00141 0.00093 -0.44340 D13 -2.43083 0.00043 0.00168 -0.00049 0.00118 -2.42964 D14 2.36292 -0.00020 -0.00095 -0.00209 -0.00304 2.35987 D15 0.37642 -0.00008 0.00121 -0.00399 -0.00279 0.37363 D16 -1.92293 -0.00154 -0.00562 0.01316 0.00756 -1.91537 D17 2.37578 -0.00120 -0.00337 0.00875 0.00537 2.38115 D18 2.42505 -0.00066 -0.00055 -0.00512 -0.00567 2.41938 D19 0.44057 -0.00032 0.00170 -0.00953 -0.00785 0.43272 D20 -0.38018 -0.00012 -0.00026 -0.00151 -0.00177 -0.38195 D21 -2.36466 0.00022 0.00199 -0.00592 -0.00395 -2.36861 D22 -1.58493 0.00008 -0.00125 0.00353 0.00226 -1.58266 D23 -0.23671 0.00002 0.00006 -0.00405 -0.00403 -0.24075 D24 1.41839 0.00005 -0.00141 0.00405 0.00261 1.42100 D25 2.76660 -0.00001 -0.00010 -0.00353 -0.00368 2.76291 D26 0.38868 -0.00009 0.00211 -0.00760 -0.00549 0.38319 D27 2.59779 -0.00011 -0.00040 -0.00389 -0.00429 2.59350 D28 -2.58628 -0.00005 0.00241 -0.00860 -0.00618 -2.59246 D29 -0.37716 -0.00006 -0.00010 -0.00490 -0.00499 -0.38215 D30 -1.43138 0.00014 -0.00086 0.00809 0.00722 -1.42416 D31 -2.78721 0.00009 -0.00041 0.00710 0.00670 -2.78051 D32 1.57311 0.00010 -0.00106 0.00895 0.00787 1.58098 D33 0.21729 0.00005 -0.00061 0.00796 0.00735 0.22463 D34 1.55921 0.00005 0.00074 -0.00237 -0.00162 1.55759 D35 0.19564 0.00010 -0.00044 0.00562 0.00521 0.20085 D36 -1.43387 0.00011 0.00006 0.00148 0.00155 -1.43233 D37 -2.79744 0.00016 -0.00112 0.00946 0.00838 -2.78906 D38 -0.36522 0.00004 -0.00190 0.00682 0.00493 -0.36030 D39 -2.58583 0.00009 0.00051 0.00338 0.00388 -2.58195 D40 2.59358 -0.00003 -0.00113 0.00222 0.00109 2.59467 D41 0.37298 0.00001 0.00127 -0.00122 0.00005 0.37302 D42 1.43296 -0.00012 -0.00041 -0.00100 -0.00141 1.43155 D43 2.79502 -0.00010 0.00002 -0.00151 -0.00148 2.79354 D44 -1.56002 -0.00005 -0.00107 0.00273 0.00166 -1.55836 D45 -0.19796 -0.00002 -0.00064 0.00223 0.00159 -0.19637 D46 -2.60816 -0.00001 0.00175 -0.00446 -0.00270 -2.61086 D47 -0.39788 0.00000 -0.00072 -0.00122 -0.00193 -0.39981 D48 0.37957 -0.00007 0.00144 -0.00259 -0.00115 0.37842 D49 2.58984 -0.00006 -0.00103 0.00065 -0.00038 2.58947 D50 1.58678 0.00003 -0.00018 0.00389 0.00370 1.59048 D51 0.24132 -0.00001 -0.00034 0.00205 0.00172 0.24304 D52 -1.42719 0.00010 0.00004 0.00238 0.00242 -1.42477 D53 -2.77265 0.00006 -0.00012 0.00055 0.00044 -2.77221 D54 -1.58425 0.00003 -0.00151 0.00355 0.00203 -1.58221 D55 -0.22085 0.00014 -0.00175 0.00529 0.00352 -0.21732 D56 1.43078 -0.00002 -0.00167 0.00483 0.00315 1.43393 D57 2.79418 0.00008 -0.00192 0.00657 0.00464 2.79882 D58 -1.07460 0.00067 -0.00415 0.01479 0.01058 -1.06402 D59 1.65218 0.00064 0.00062 -0.00284 -0.00220 1.64998 D60 0.84992 -0.00002 0.00241 -0.00815 -0.00567 0.84425 D61 2.90162 -0.00018 0.00072 -0.00063 0.00012 2.90175 D62 -1.77172 0.00024 -0.00369 0.01695 0.01332 -1.75839 D63 0.27998 0.00007 -0.00538 0.02448 0.01912 0.29910 D64 -2.24034 -0.00006 -0.00055 0.00242 0.00189 -2.23845 D65 -0.38759 -0.00009 -0.00101 0.00595 0.00495 -0.38264 D66 0.48371 -0.00015 0.00466 -0.02114 -0.01651 0.46719 D67 2.33646 -0.00018 0.00421 -0.01761 -0.01346 2.32300 D68 -1.66884 -0.00014 0.00048 -0.00145 -0.00098 -1.66981 D69 1.01866 0.00002 0.00252 -0.01074 -0.00821 1.01045 D70 2.23123 -0.00003 0.00031 -0.00279 -0.00245 2.22877 D71 0.37808 -0.00016 0.00063 -0.00495 -0.00427 0.37380 D72 -0.45302 -0.00009 -0.00101 0.00468 0.00368 -0.44934 D73 -2.30617 -0.00022 -0.00069 0.00252 0.00186 -2.30432 D74 -0.86106 0.00020 -0.00303 0.01390 0.01089 -0.85017 D75 -2.87231 -0.00003 0.00091 -0.00273 -0.00178 -2.87409 D76 1.71243 0.00028 -0.00082 0.00271 0.00191 1.71435 D77 -0.29881 0.00005 0.00312 -0.01392 -0.01075 -0.30957 D78 1.67325 0.00009 -0.00044 0.00275 0.00231 1.67556 D79 -1.06658 0.00004 -0.00156 0.00414 0.00258 -1.06400 D80 -2.24789 0.00008 -0.00017 0.00079 0.00061 -2.24727 D81 -0.39461 0.00025 -0.00058 0.00418 0.00358 -0.39103 D82 0.49872 0.00011 0.00074 -0.00018 0.00055 0.49927 D83 2.35199 0.00027 0.00033 0.00321 0.00351 2.35551 D84 0.89278 -0.00031 0.00114 -0.00382 -0.00268 0.89010 D85 2.89449 -0.00022 0.00059 -0.00332 -0.00273 2.89176 D86 -1.74141 -0.00031 -0.00036 -0.00112 -0.00148 -1.74288 D87 0.26031 -0.00023 -0.00090 -0.00063 -0.00153 0.25878 D88 1.73250 0.00023 0.00043 0.00225 0.00267 1.73517 D89 -0.26327 0.00022 0.00066 0.00162 0.00228 -0.26099 D90 -0.89223 0.00020 -0.00044 -0.00213 -0.00257 -0.89480 D91 -2.88800 0.00018 -0.00021 -0.00276 -0.00296 -2.89096 D92 -0.49434 -0.00006 -0.00046 -0.00114 -0.00159 -0.49594 D93 -2.34587 -0.00011 -0.00021 -0.00354 -0.00375 -2.34962 D94 2.24716 -0.00010 0.00000 0.00130 0.00131 2.24846 D95 0.39563 -0.00015 0.00024 -0.00111 -0.00086 0.39478 D96 1.04949 0.00022 0.00114 0.00428 0.00542 1.05491 D97 -1.68194 0.00021 0.00019 0.00142 0.00161 -1.68033 D98 1.68335 -0.00018 0.00038 -0.00587 -0.00548 1.67787 D99 -1.01192 -0.00031 -0.00185 -0.00246 -0.00431 -1.01622 D100 -2.23767 0.00001 0.00009 -0.00044 -0.00034 -2.23801 D101 -0.38498 0.00010 -0.00037 0.00259 0.00222 -0.38276 D102 0.46060 0.00000 0.00178 -0.00419 -0.00242 0.45818 D103 2.31329 0.00008 0.00131 -0.00116 0.00015 2.31343 D104 0.86599 -0.00005 0.00158 -0.00054 0.00104 0.86703 D105 2.87978 0.00001 0.00090 -0.00321 -0.00232 2.87747 D106 -1.71746 -0.00016 -0.00089 0.00327 0.00238 -1.71508 D107 0.29633 -0.00010 -0.00157 0.00061 -0.00098 0.29535 D108 1.76829 0.00003 -0.00087 0.00488 0.00401 1.77230 D109 -0.28650 0.00015 0.00002 0.00644 0.00645 -0.28005 D110 -0.83672 0.00005 -0.00096 0.00131 0.00035 -0.83637 D111 -2.89151 0.00016 -0.00007 0.00287 0.00280 -2.88871 D112 -0.47479 -0.00004 0.00073 -0.00703 -0.00629 -0.48108 D113 -2.32502 -0.00021 0.00107 -0.00944 -0.00836 -2.33338 D114 2.23811 0.00021 0.00004 -0.00131 -0.00127 2.23684 D115 0.38788 0.00005 0.00039 -0.00372 -0.00334 0.38454 D116 1.06833 -0.00045 0.00090 0.00232 0.00320 1.07153 D117 -1.64845 -0.00047 0.00009 0.00125 0.00132 -1.64713 D118 -0.00964 -0.00024 0.00390 -0.02340 -0.01949 -0.02913 D119 -1.61898 -0.00020 0.00306 -0.02049 -0.01738 -1.63636 D120 0.02796 0.00018 -0.00375 0.02267 0.01892 0.04688 D121 1.63284 0.00014 -0.00310 0.02173 0.01859 1.65144 D122 0.03394 -0.00017 0.00069 -0.00078 -0.00008 0.03386 D123 1.62884 -0.00007 0.00058 0.00069 0.00126 1.63011 D124 -0.03238 0.00009 0.00039 -0.00530 -0.00491 -0.03728 D125 -1.63095 0.00017 -0.00012 -0.00220 -0.00230 -1.63325 D126 0.00531 0.00002 -0.00115 -0.00061 -0.00175 0.00355 D127 1.61812 0.00005 -0.00088 -0.00127 -0.00215 1.61597 D128 -0.02474 0.00000 0.00162 -0.00142 0.00020 -0.02455 D129 -1.62518 -0.00002 0.00114 -0.00116 -0.00002 -1.62519 D130 -1.88854 0.00124 0.00331 0.02607 0.02936 -1.85918 D131 1.14246 0.00118 -0.00040 0.01380 0.01342 1.15588 D132 3.05114 -0.00008 0.01434 0.03725 0.05150 3.10264 D133 0.05448 0.00022 0.01888 0.05356 0.07253 0.12702 D134 -0.14500 0.00133 0.03767 0.10893 0.14656 0.00157 D135 3.03898 -0.00006 0.03903 0.08619 0.12521 -3.11900 D136 2.78717 0.00090 0.03041 0.08665 0.11707 2.90423 D137 -0.31204 -0.00048 0.03176 0.06391 0.09571 -0.21633 D138 -2.91640 -0.00013 -0.01462 0.02563 0.01102 -2.90538 D139 0.22376 0.00002 -0.01433 0.02453 0.01020 0.23396 D140 3.11341 0.00019 0.00168 -0.00371 -0.00203 3.11138 D141 -0.02674 0.00005 0.00139 -0.00260 -0.00121 -0.02795 D142 -2.95556 -0.00070 -0.00179 0.00203 0.00022 -2.95534 D143 0.14229 0.00072 -0.00315 0.02533 0.02221 0.16450 Item Value Threshold Converged? Maximum Force 0.003360 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.404892 0.001800 NO RMS Displacement 0.048242 0.001200 NO Predicted change in Energy=-2.747140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.380436 0.124774 2.657537 2 48 0 -1.899751 0.218289 -2.861962 3 48 0 2.335406 1.534199 -2.178100 4 48 0 1.301419 -2.825905 -1.928798 5 48 0 -3.858395 -1.292078 0.339039 6 48 0 -2.891508 2.832250 0.091299 7 48 0 0.797207 3.917972 0.739421 8 48 0 3.809632 1.067889 1.593370 9 48 0 2.971858 -2.716596 1.770459 10 48 0 -1.048773 -3.942353 1.168571 11 48 0 -0.926082 4.393066 -2.136993 12 48 0 -2.906734 -3.836184 -1.682668 13 48 0 5.098477 -1.322795 -0.453510 14 16 0 -1.208457 -0.202832 5.468943 15 6 0 -3.120393 -0.494054 5.258326 16 6 0 -2.924194 0.701450 5.731686 17 6 0 -3.476891 1.986561 6.169966 18 6 0 -4.028792 -1.502244 4.689533 19 8 0 -3.318567 -2.539105 4.153020 20 8 0 -2.480401 2.926000 6.296362 21 1 0 -3.867087 -3.163308 3.610394 22 1 0 -2.834986 3.804934 6.563952 23 8 0 -5.261469 -1.385261 4.691395 24 8 0 -4.677253 2.189105 6.390840 25 34 0 -1.592942 5.173519 0.452845 26 34 0 1.735073 4.149573 -1.865972 27 34 0 1.539929 2.115682 2.593903 28 34 0 -2.956166 2.699931 -2.674022 29 34 0 0.716665 -0.445101 -3.088584 30 34 0 4.756055 1.284115 -1.016280 31 34 0 5.123889 -1.181797 2.355195 32 34 0 3.635629 -3.563957 -0.792487 33 34 0 0.505788 -2.498176 2.797312 34 34 0 -0.437272 -4.839205 -1.379137 35 34 0 -3.771963 -3.913212 1.032719 36 34 0 -2.946172 0.759554 1.800393 37 34 0 -3.966583 -1.479518 -2.418978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.725551 0.000000 3 Cd 5.722382 4.487298 0.000000 4 Cd 5.706978 4.515019 4.487960 0.000000 5 Cd 4.413514 4.045233 7.258582 5.841181 0.000000 6 Cd 4.496830 4.066710 5.844291 7.326400 4.243386 7 Cd 4.410710 5.825050 4.069443 7.270041 6.998540 8 Cd 4.424769 7.291699 4.076123 5.818800 8.120433 9 Cd 4.483098 7.335220 5.836561 4.060396 7.122540 10 Cd 4.382376 5.854938 7.255721 4.045188 3.950451 11 Cd 6.442325 4.347686 4.337294 7.557687 6.859304 12 Cd 6.395995 4.340910 7.521070 4.334719 3.386065 13 Cd 6.464716 7.559813 4.332572 4.342058 8.991921 14 S 2.949059 8.370138 8.605435 8.240543 5.875759 15 C 3.828109 8.242359 9.443515 8.754695 5.037943 16 C 4.031582 8.667971 9.535281 9.432977 5.824734 17 C 5.038993 9.337553 10.182222 10.563240 6.700353 18 C 4.481819 8.032318 9.843139 8.600321 4.358899 19 O 4.238554 7.669827 9.415004 7.642973 4.048820 20 O 5.049532 9.567850 9.846097 10.725662 7.428374 21 H 4.886323 7.562870 9.697636 7.583530 3.768732 22 H 5.901565 10.128501 10.407337 11.541432 8.110267 23 O 5.499206 8.421741 10.650151 9.432598 4.573872 24 O 6.054887 9.859664 11.092025 11.406630 7.029470 25 Se 5.640981 5.969622 5.966443 8.834044 6.851947 26 Se 6.413775 5.446002 2.701482 6.989227 8.109286 27 Se 2.766869 6.722943 4.872670 6.703058 6.770462 28 Se 6.456883 2.703679 5.441103 7.015501 5.082194 29 Se 5.877609 2.708704 2.714209 2.712059 5.779027 30 Se 6.420633 6.988725 2.696647 5.446050 9.092987 31 Se 5.665345 8.860615 5.975202 5.972183 9.206437 32 Se 6.452765 7.016306 5.440744 2.698974 7.912154 33 Se 2.772147 6.722588 6.660501 4.803806 5.152075 34 Se 6.398364 5.469539 6.996168 2.716349 5.219035 35 Se 5.517954 5.978546 8.791109 5.974279 2.712748 36 Se 2.778605 4.808900 6.657594 6.693609 2.678973 37 Se 6.419128 2.711195 6.989677 5.459384 2.766496 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.899419 0.000000 8 Cd 7.090448 4.234018 0.000000 9 Cd 8.245503 7.057595 3.880149 0.000000 10 Cd 7.102917 8.085575 6.991930 4.246201 0.000000 11 Cd 3.356238 3.386620 6.884722 9.000522 8.967776 12 Cd 6.900377 8.928193 8.938229 6.909081 3.404829 13 Cd 9.022254 6.884014 3.400913 3.378051 6.876184 14 S 6.400268 6.585749 6.466530 6.121505 5.701115 15 C 6.149378 7.431962 7.993548 7.363453 5.736591 16 C 6.029539 7.008391 7.912291 7.882753 6.775259 17 C 6.165067 7.175589 8.653474 9.113820 8.127837 18 C 6.420670 8.262711 8.810942 7.681455 5.218412 19 O 6.747696 8.383680 8.388887 6.728859 4.003500 20 O 6.219373 6.527351 8.070639 9.058136 8.690114 21 H 7.020149 8.952242 8.994633 7.096202 3.809502 22 H 6.545574 6.865184 8.737793 9.961293 9.608389 23 O 6.675702 8.969388 9.894472 8.836968 6.057708 24 O 6.579265 8.055881 9.813259 10.194250 8.833614 25 Se 2.701579 2.715020 6.880756 9.210181 9.160104 26 Se 5.193409 2.778724 5.076181 7.867499 9.079510 27 Se 5.139467 2.690537 2.692672 5.106799 6.740381 28 Se 2.769240 5.217569 8.163959 9.177889 7.907187 29 Se 5.819931 5.804870 5.811737 5.818581 5.785405 30 Se 7.880905 5.068744 2.784375 5.191817 8.110830 31 Se 9.245777 6.880302 2.714542 2.707169 6.865165 32 Se 9.181288 8.147555 5.213117 2.779803 5.092401 33 Se 6.875868 6.744390 5.008162 2.680231 2.674903 34 Se 8.187593 9.093975 7.859120 5.103685 2.769313 35 Se 6.867512 9.071426 9.088800 6.888779 2.726733 36 Se 2.687017 5.011402 6.766005 6.863497 5.109525 37 Se 5.103785 7.861430 9.113602 8.199007 5.239245 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.476434 0.000000 13 Cd 8.473516 8.480056 0.000000 14 S 8.891134 8.199447 8.723943 0.000000 15 C 9.131795 7.706678 10.042993 1.945423 0.000000 16 C 8.918328 8.692703 10.330415 1.957170 1.300690 17 C 9.016843 9.792513 11.329572 3.229655 2.666764 18 C 9.538498 6.878317 10.478079 3.201600 1.471449 19 O 9.661430 5.992269 9.671926 3.412094 2.333068 20 O 8.699980 10.467751 11.002382 3.477363 3.630961 21 H 9.938850 5.421398 10.014197 4.391689 3.224615 22 H 8.927275 11.242712 11.767676 4.461707 4.501934 23 O 9.940398 7.223607 11.567300 4.292974 2.387439 24 O 9.573539 10.228410 12.439593 4.313213 3.302384 25 Se 2.785869 9.352070 9.370094 7.363031 7.585983 26 Se 2.685980 9.238630 6.576803 9.022681 9.792570 27 Se 5.800781 8.572432 5.811463 4.603802 5.968960 28 Se 2.697470 6.611053 9.273094 8.819773 8.552815 29 Se 5.197307 5.158009 5.187893 8.774740 9.186747 30 Se 6.573298 9.240122 2.688855 8.935577 10.225996 31 Se 9.373420 9.372354 2.812357 7.124072 8.767517 32 Se 9.269903 6.608256 2.697710 8.600456 9.574992 33 Se 8.595745 5.788419 5.748231 3.917250 4.818950 34 Se 9.276212 2.682615 6.623175 8.305835 8.374688 35 Se 9.334899 2.850944 9.359692 6.326023 5.474572 36 Se 5.725922 5.766635 8.610031 4.171822 3.682280 37 Se 6.619018 2.686877 9.277011 8.453194 7.786409 16 17 18 19 20 16 C 0.000000 17 C 1.465972 0.000000 18 C 2.676283 3.829888 0.000000 19 O 3.626143 4.957296 1.366508 0.000000 20 O 2.337613 1.375324 4.958706 5.929908 0.000000 21 H 4.508356 5.764096 1.987415 0.992445 6.798308 22 H 3.214379 1.968183 5.753673 6.803915 0.984814 23 O 3.301427 4.091463 1.238217 2.322945 5.375614 24 O 2.391823 1.237206 4.115945 5.404612 2.319073 25 Se 7.045410 6.811127 8.273374 8.726606 6.323418 26 Se 9.556292 9.819342 10.399030 10.320172 9.267742 27 Se 5.636855 6.162255 6.963599 6.906727 5.525204 28 Se 8.640074 8.887979 8.545803 8.613207 8.985836 29 Se 9.610806 10.450820 9.172569 8.550367 10.471999 30 Se 10.240155 10.950661 10.839448 10.321734 10.418100 31 Se 8.928547 9.927960 9.451105 8.737821 9.499054 32 Se 10.187728 11.396137 9.646064 8.594719 11.391977 33 Se 5.532896 6.881090 5.013461 4.057747 7.112128 34 Se 9.351334 10.621644 7.801479 6.648089 11.107929 35 Se 6.640340 7.828518 4.387598 3.439480 8.726333 36 Se 3.931784 4.569505 3.825562 4.068744 5.012402 37 Se 8.501560 9.274884 7.108820 6.688334 9.877980 21 22 23 24 25 21 H 0.000000 22 H 7.638398 0.000000 23 O 2.504859 6.027637 0.000000 24 O 6.085685 2.456587 4.000688 0.000000 25 Se 9.200246 6.384460 8.627919 7.326629 0.000000 26 Se 10.716949 9.595198 11.071813 10.636555 4.183427 27 Se 7.624750 6.144489 7.931903 7.285292 4.873334 28 Se 8.642987 9.304615 8.732273 9.240931 4.213587 29 Se 8.560125 11.128723 9.856473 11.220199 7.031707 30 Se 10.749151 11.019906 11.834437 12.027956 7.589173 31 Se 9.291908 10.291978 10.646825 11.122581 9.440594 32 Se 8.708423 12.259143 10.676050 12.401690 10.258279 33 Se 4.497281 8.067065 6.171498 7.857987 8.291930 34 Se 6.282331 11.981771 8.488461 11.302527 10.244334 35 Se 2.686227 9.541605 4.689891 8.171125 9.362321 36 Se 4.417355 5.654926 4.280038 5.110035 4.809388 37 Se 6.260861 10.483271 7.227934 9.569573 7.625250 26 27 28 29 30 26 Se 0.000000 27 Se 4.905637 0.000000 28 Se 4.976156 6.950342 0.000000 29 Se 4.862403 6.286973 4.853121 0.000000 30 Se 4.249606 4.905954 8.014424 4.858117 0.000000 31 Se 7.597752 4.875974 10.278528 7.042803 4.193194 32 Se 8.016422 6.936706 9.285915 4.849708 4.980887 33 Se 8.212790 4.732707 8.303068 6.237256 6.849378 34 Se 9.260357 8.250141 8.053578 4.854063 8.037248 35 Se 10.185202 8.185417 7.624900 7.011470 10.194983 36 Se 6.844597 4.753299 4.877043 6.226529 8.217853 37 Se 8.031274 8.268985 4.307410 4.842644 9.256870 31 32 33 34 35 31 Se 0.000000 32 Se 4.218709 0.000000 33 Se 4.822362 4.880415 0.000000 34 Se 7.632063 4.308009 4.879807 0.000000 35 Se 9.399242 7.637131 4.838933 4.218374 0.000000 36 Se 8.318806 8.290710 4.850019 6.910144 4.806869 37 Se 10.272198 8.048850 6.946183 4.982449 4.227878 36 37 36 Se 0.000000 37 Se 4.884442 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.566022 0.004084 2.464540 2 48 0 -1.584299 0.670566 -3.130176 3 48 0 2.585779 1.831949 -1.948024 4 48 0 1.489530 -2.511061 -2.227832 5 48 0 -3.836724 -1.110816 -0.281112 6 48 0 -2.809830 2.998731 -0.029232 7 48 0 0.816893 3.944990 1.046382 8 48 0 3.711799 0.967890 1.873005 9 48 0 2.823257 -2.799013 1.596442 10 48 0 -1.139588 -3.882860 0.523432 11 48 0 -0.637184 4.734202 -1.908614 12 48 0 -2.733779 -3.460633 -2.455350 13 48 0 5.154364 -1.233198 -0.281161 14 16 0 -1.645577 -0.583544 5.145250 15 6 0 -3.533847 -0.816218 4.739082 16 6 0 -3.368697 0.322806 5.345006 17 6 0 -3.945354 1.568661 5.859192 18 6 0 -4.397865 -1.745941 3.994603 19 8 0 -3.653015 -2.738098 3.421744 20 8 0 -2.954710 2.471959 6.166098 21 1 0 -4.157070 -3.295190 2.773266 22 1 0 -3.322899 3.326772 6.487952 23 8 0 -5.624515 -1.606334 3.899626 24 8 0 -5.158553 1.771172 5.992672 25 34 0 -1.525185 5.267829 0.677457 26 34 0 1.986439 4.414686 -1.430078 27 34 0 1.372396 1.954743 2.769554 28 34 0 -2.628108 3.141159 -2.788830 29 34 0 1.035048 -0.016771 -3.190761 30 34 0 4.890093 1.422547 -0.608458 31 34 0 4.929761 -1.370527 2.518847 32 34 0 3.705098 -3.401804 -0.969938 33 34 0 0.277531 -2.636206 2.418882 34 34 0 -0.311671 -4.535402 -2.037395 35 34 0 -3.839261 -3.788770 0.151970 36 34 0 -3.038202 0.768928 1.452619 37 34 0 -3.699566 -1.023124 -3.042814 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148968 0.0144558 0.0118006 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4078.8329192743 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14605 LenP2D= 38469. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39829800 A.U. after 13 cycles Convg = 0.4494D-08 -V/T = 2.1787 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14605 LenP2D= 38469. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000609473 0.000888947 0.000339805 2 48 0.000074287 0.000410175 -0.000007409 3 48 -0.000063287 0.000185579 0.000023911 4 48 0.000121919 -0.000167724 -0.000045173 5 48 -0.000190142 0.000685797 -0.000644375 6 48 -0.000043940 -0.000360691 0.000217881 7 48 0.000214998 -0.000256686 0.000131371 8 48 0.000309806 -0.000492786 -0.000094195 9 48 0.000374450 0.000265900 -0.000218492 10 48 -0.000223807 0.000349101 0.000221893 11 48 0.000404228 0.000075474 -0.001672694 12 48 0.000375844 0.000274677 -0.000267927 13 48 -0.000095638 0.000050295 0.000619936 14 16 -0.001584756 0.000661290 0.000355381 15 6 0.001127855 -0.000994429 -0.000949118 16 6 0.000162482 0.000293768 0.001431190 17 6 0.001958571 0.000191465 -0.000775989 18 6 -0.000470516 -0.000076057 0.001072184 19 8 -0.000257074 0.000501490 -0.000208631 20 8 -0.000107777 0.000327902 0.000073189 21 1 0.000336720 -0.000818057 -0.000709267 22 1 -0.000099156 0.000005770 0.000194731 23 8 -0.000512226 -0.000175841 -0.000342370 24 8 -0.000815791 0.000112152 0.000191791 25 34 -0.000469655 0.000526671 0.001639546 26 34 0.000211975 -0.000192962 0.000001385 27 34 -0.000104274 0.000148430 -0.000413489 28 34 -0.000172919 -0.000491584 -0.000058224 29 34 -0.000007675 -0.000072981 -0.000003358 30 34 0.000041783 -0.000100705 0.000156811 31 34 -0.000624848 0.000159256 -0.000594204 32 34 -0.000141690 0.000116036 0.000037100 33 34 -0.000206006 -0.000589953 -0.000239744 34 34 -0.000376909 0.000246314 0.000038858 35 34 0.000255382 -0.000353496 0.000287022 36 34 0.000138277 -0.000589361 -0.000335008 37 34 -0.000149966 -0.000743175 0.000545680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001958571 RMS 0.000531081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002262306 RMS 0.000401323 Search for a local minimum. Step number 30 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 DE= -1.77D-04 DEPred=-2.75D-04 R= 6.44D-01 SS= 1.41D+00 RLast= 2.90D-01 DXNew= 1.6501D+00 8.7025D-01 Trust test= 6.44D-01 RLast= 2.90D-01 DXMaxT set to 9.81D-01 ITU= 1 1 0 1 1 1 0 0 -1 0 0 -1 0 -1 0 -1 1 1 1 1 ITU= 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00170 0.00261 0.00539 0.00950 0.00982 Eigenvalues --- 0.01019 0.01156 0.01325 0.01410 0.01474 Eigenvalues --- 0.01673 0.01822 0.01896 0.01933 0.02048 Eigenvalues --- 0.02067 0.02297 0.02648 0.02694 0.02832 Eigenvalues --- 0.03236 0.03661 0.03949 0.04453 0.04591 Eigenvalues --- 0.04784 0.04951 0.05156 0.06162 0.06770 Eigenvalues --- 0.07029 0.07151 0.07202 0.07539 0.07601 Eigenvalues --- 0.07706 0.07814 0.07830 0.08000 0.08280 Eigenvalues --- 0.08370 0.08664 0.08949 0.08999 0.09021 Eigenvalues --- 0.09041 0.09109 0.09144 0.09306 0.09427 Eigenvalues --- 0.09446 0.09496 0.09563 0.09680 0.09749 Eigenvalues --- 0.09991 0.10050 0.10113 0.10287 0.10529 Eigenvalues --- 0.10644 0.10985 0.11024 0.11066 0.11130 Eigenvalues --- 0.11413 0.11679 0.11830 0.12157 0.12316 Eigenvalues --- 0.12776 0.13077 0.13367 0.13852 0.14375 Eigenvalues --- 0.14766 0.15296 0.15814 0.15980 0.16783 Eigenvalues --- 0.17738 0.17947 0.18237 0.18315 0.19014 Eigenvalues --- 0.19160 0.19662 0.20961 0.22136 0.24257 Eigenvalues --- 0.24822 0.24919 0.25654 0.26697 0.29253 Eigenvalues --- 0.31791 0.37935 0.41874 0.44322 0.50780 Eigenvalues --- 0.54040 0.58187 0.71249 0.79275 0.82430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-9.15048281D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71706 0.23870 -0.03929 -0.14335 0.22687 Iteration 1 RMS(Cart)= 0.02482855 RMS(Int)= 0.00075330 Iteration 2 RMS(Cart)= 0.00098368 RMS(Int)= 0.00002853 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00002851 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002851 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.57291 0.00038 0.00280 -0.00021 0.00259 5.57550 R2 5.22863 -0.00019 0.00032 -0.00257 -0.00223 5.22639 R3 5.23860 0.00025 0.00309 0.00441 0.00751 5.24610 R4 5.25080 0.00010 -0.00088 0.00125 0.00037 5.25117 R5 5.10921 -0.00020 -0.00048 -0.00107 -0.00154 5.10767 R6 5.11871 0.00011 0.00094 -0.00046 0.00048 5.11919 R7 5.12342 0.00033 0.00055 0.00275 0.00328 5.12669 R8 5.10506 -0.00006 0.00010 -0.00018 -0.00008 5.10498 R9 5.12911 0.00015 0.00078 -0.00086 -0.00009 5.12902 R10 5.09592 0.00010 0.00055 0.00090 0.00145 5.09737 R11 5.12505 -0.00005 0.00022 0.00003 0.00026 5.12531 R12 5.10032 -0.00018 0.00001 -0.00156 -0.00156 5.09877 R13 5.13316 -0.00011 -0.00018 -0.00102 -0.00119 5.13196 R14 5.12635 0.00027 0.00062 0.00381 0.00443 5.13078 R15 5.06253 -0.00020 -0.00130 0.00220 0.00088 5.06341 R16 5.22792 -0.00043 0.00224 -0.00445 -0.00223 5.22569 R17 5.10524 0.00038 0.00068 -0.00200 -0.00133 5.10391 R18 5.23311 0.00102 0.00212 0.00018 0.00231 5.23542 R19 5.07773 -0.00019 -0.00187 -0.00247 -0.00433 5.07339 R20 5.13064 0.00033 -0.00067 -0.00085 -0.00153 5.12911 R21 5.25103 0.00094 0.00127 0.00042 0.00169 5.25272 R22 5.08438 -0.00018 0.00009 -0.00435 -0.00426 5.08011 R23 5.08841 -0.00004 0.00000 -0.00212 -0.00212 5.08629 R24 5.26171 -0.00048 -0.00053 -0.00132 -0.00185 5.25985 R25 5.12974 -0.00051 -0.00277 -0.00193 -0.00470 5.12504 R26 5.11581 -0.00045 -0.00147 -0.00285 -0.00432 5.11148 R27 5.25307 -0.00046 -0.00061 0.00028 -0.00034 5.25273 R28 5.06490 -0.00006 -0.00038 0.00180 0.00142 5.06632 R29 5.05483 -0.00033 -0.00142 -0.00035 -0.00173 5.05310 R30 5.23324 0.00008 0.00061 -0.00065 -0.00001 5.23323 R31 5.15278 -0.00037 -0.00204 -0.00223 -0.00423 5.14855 R32 5.07577 0.00002 0.00055 0.00057 0.00113 5.07689 R33 5.09748 0.00016 0.00001 0.00233 0.00236 5.09984 R34 5.06941 -0.00043 -0.00119 -0.00307 -0.00428 5.06512 R35 5.07746 -0.00043 -0.00275 -0.00104 -0.00380 5.07366 R36 5.08120 -0.00005 0.00000 0.00005 0.00005 5.08124 R37 5.09793 -0.00006 -0.00043 0.00064 0.00021 5.09814 R38 3.67632 -0.00118 0.00321 -0.00613 -0.00292 3.67340 R39 2.45795 0.00142 0.00091 0.00056 0.00148 2.45942 R40 2.78063 0.00102 0.00109 0.00449 0.00558 2.78621 R41 2.77029 0.00012 -0.00096 0.00033 -0.00063 2.76966 R42 2.59898 0.00010 -0.00101 0.00241 0.00140 2.60039 R43 2.33798 0.00085 0.00023 0.00105 0.00128 2.33926 R44 2.58233 0.00064 -0.00017 0.00109 0.00093 2.58325 R45 2.33989 0.00049 -0.00080 0.00113 0.00034 2.34023 R46 1.87545 0.00072 -0.00079 0.00331 0.00252 1.87797 R47 1.86103 0.00010 0.00006 0.00054 0.00060 1.86163 A1 1.87207 0.00055 -0.00869 0.01013 0.00145 1.87352 A2 1.50734 -0.00029 0.00426 0.00066 0.00488 1.51222 A3 1.63103 -0.00012 0.00676 -0.00287 0.00379 1.63481 A4 2.04891 0.00011 -0.00037 0.00158 0.00120 2.05011 A5 2.05942 0.00031 0.00144 0.00060 0.00201 2.06142 A6 2.12576 -0.00050 -0.00208 -0.00500 -0.00705 2.11871 A7 2.22438 -0.00003 -0.00112 0.00085 -0.00026 2.22412 A8 1.83959 0.00005 0.00033 0.00045 0.00078 1.84037 A9 2.21013 -0.00001 0.00059 -0.00135 -0.00075 2.20938 A10 2.22966 0.00000 -0.00107 0.00007 -0.00101 2.22865 A11 1.81263 0.00009 0.00137 0.00018 0.00155 1.81418 A12 2.22970 -0.00007 -0.00032 -0.00038 -0.00069 2.22901 A13 2.22254 0.00002 0.00041 -0.00054 -0.00011 2.22243 A14 2.21327 -0.00001 -0.00074 0.00004 -0.00069 2.21258 A15 1.83973 -0.00002 -0.00008 0.00022 0.00013 1.83986 A16 2.20139 -0.00029 0.00768 -0.00827 -0.00064 2.20076 A17 1.76268 0.00004 -0.00167 -0.00059 -0.00222 1.76046 A18 2.22562 0.00026 -0.00342 0.00459 0.00125 2.22687 A19 1.75816 0.00085 0.00078 0.00338 0.00418 1.76234 A20 2.20577 -0.00061 -0.00006 -0.00103 -0.00106 2.20471 A21 2.21158 -0.00021 0.00175 -0.00186 -0.00009 2.21149 A22 1.73110 0.00091 0.00175 0.00330 0.00504 1.73614 A23 2.24663 -0.00076 -0.00177 -0.00156 -0.00333 2.24329 A24 2.22550 -0.00018 0.00006 0.00006 0.00012 2.22562 A25 2.22000 0.00006 -0.00062 0.00061 0.00000 2.22000 A26 2.24761 0.00014 0.00075 -0.00182 -0.00107 2.24654 A27 1.73435 -0.00018 -0.00049 0.00257 0.00207 1.73642 A28 1.75396 -0.00016 -0.00082 0.00174 0.00091 1.75487 A29 2.21738 0.00011 0.00079 -0.00218 -0.00138 2.21600 A30 2.21152 0.00008 0.00028 0.00132 0.00160 2.21312 A31 2.22269 -0.00002 0.00130 -0.00094 0.00034 2.22303 A32 2.22053 0.00008 -0.00142 0.00448 0.00304 2.22357 A33 1.74990 -0.00002 0.00045 -0.00106 -0.00058 1.74932 A34 2.35862 0.00033 0.00187 -0.00247 -0.00061 2.35801 A35 2.37758 0.00020 0.00188 -0.00149 0.00041 2.37799 A36 2.36043 -0.00016 0.00103 -0.00247 -0.00143 2.35900 A37 1.76131 -0.00046 0.00571 -0.00910 -0.00340 1.75791 A38 1.23953 -0.00226 -0.00233 -0.00009 -0.00249 1.23704 A39 2.42058 0.00082 -0.00094 -0.00030 -0.00131 2.41927 A40 2.61308 0.00147 0.00401 0.00207 0.00601 2.61909 A41 2.60151 0.00153 0.00100 0.00553 0.00652 2.60804 A42 1.93168 0.00091 0.00106 0.00295 0.00401 1.93569 A43 2.16842 -0.00047 -0.00151 0.00005 -0.00147 2.16695 A44 2.18308 -0.00044 0.00046 -0.00300 -0.00254 2.18054 A45 1.92921 -0.00081 -0.00259 -0.00429 -0.00684 1.92237 A46 2.15229 0.00082 0.00176 0.00303 0.00483 2.15712 A47 2.20147 -0.00003 0.00074 0.00124 0.00202 2.20349 A48 1.98738 0.00161 0.00208 0.01301 0.01509 2.00247 A49 1.95382 -0.00018 -0.00025 -0.00173 -0.00198 1.95184 A50 1.60732 0.00012 -0.00078 -0.00157 -0.00237 1.60495 A51 1.67362 0.00000 -0.00126 0.00014 -0.00113 1.67249 A52 1.87159 -0.00022 -0.00079 0.00156 0.00076 1.87235 A53 1.33642 0.00033 0.00160 0.00127 0.00289 1.33931 A54 1.88206 0.00000 0.00019 0.00016 0.00035 1.88240 A55 1.88976 -0.00010 0.00104 -0.00023 0.00084 1.89060 A56 1.81032 0.00014 0.00096 0.00099 0.00194 1.81226 A57 1.67513 -0.00003 -0.00213 0.00119 -0.00093 1.67420 A58 1.87120 -0.00016 -0.00054 0.00112 0.00056 1.87176 A59 1.32187 0.00034 0.00192 0.00128 0.00320 1.32507 A60 1.94917 0.00008 0.00170 -0.00027 0.00143 1.95060 A61 1.96870 -0.00004 0.00075 0.00002 0.00080 1.96950 A62 1.94779 -0.00002 0.00099 0.00006 0.00107 1.94886 A63 1.67688 0.00000 -0.00047 -0.00017 -0.00064 1.67624 A64 1.86962 0.00012 -0.00024 0.00132 0.00109 1.87072 A65 1.34060 -0.00009 -0.00153 -0.00070 -0.00225 1.33836 A66 1.59516 0.00010 0.00070 -0.00002 0.00068 1.59584 A67 1.66926 -0.00001 -0.00032 0.00058 0.00026 1.66952 A68 1.86993 0.00012 -0.00043 0.00185 0.00143 1.87136 A69 1.32883 -0.00013 -0.00163 0.00005 -0.00159 1.32724 A70 1.93043 -0.00010 0.00050 -0.00173 -0.00121 1.92923 A71 1.86957 0.00020 0.00362 -0.00151 0.00211 1.87168 A72 1.83118 -0.00003 -0.00115 0.00047 -0.00068 1.83050 A73 1.65837 0.00001 -0.00065 0.00169 0.00106 1.65943 A74 1.86419 0.00000 -0.00015 0.00157 0.00141 1.86560 A75 1.34871 0.00006 -0.00058 -0.00045 -0.00100 1.34771 A76 1.62571 -0.00007 -0.00376 0.00121 -0.00256 1.62315 A77 1.88362 0.00040 -0.00347 0.01016 0.00669 1.89030 A78 1.93226 -0.00009 -0.00257 0.00110 -0.00149 1.93077 A79 1.82420 0.00000 0.00284 -0.00282 0.00006 1.82427 A80 1.66157 -0.00017 0.00127 -0.00161 -0.00032 1.66125 A81 1.86850 -0.00013 -0.00103 0.00109 0.00012 1.86863 A82 1.33954 0.00006 0.00116 0.00014 0.00131 1.34085 D1 2.46504 -0.00008 0.02303 -0.00414 0.01891 2.48395 D2 -1.76594 -0.00001 0.02307 -0.00135 0.02187 -1.74406 D3 0.35769 -0.00051 0.02126 -0.00623 0.01486 0.37255 D4 -2.23883 0.00002 -0.00221 0.00458 0.00234 -2.23649 D5 2.09596 -0.00009 -0.00393 0.00347 -0.00048 2.09548 D6 2.38723 0.00002 -0.00235 -0.00231 -0.00467 2.38256 D7 0.43883 -0.00010 -0.00406 -0.00342 -0.00748 0.43135 D8 -0.42919 0.00037 0.00113 0.00767 0.00877 -0.42042 D9 -2.37759 0.00025 -0.00058 0.00656 0.00596 -2.37163 D10 -2.32094 -0.00037 0.01171 -0.00861 0.00312 -2.31782 D11 1.97601 -0.00039 0.01082 -0.00747 0.00337 1.97938 D12 -0.44340 0.00011 0.00409 0.00335 0.00745 -0.43595 D13 -2.42964 0.00009 0.00320 0.00448 0.00770 -2.42194 D14 2.35987 -0.00008 0.00126 -0.00586 -0.00460 2.35527 D15 0.37363 -0.00010 0.00037 -0.00472 -0.00435 0.36928 D16 -1.91537 0.00036 -0.00565 0.00312 -0.00258 -1.91795 D17 2.38115 0.00019 -0.00582 0.00025 -0.00560 2.37555 D18 2.41938 -0.00030 0.00002 -0.00714 -0.00711 2.41227 D19 0.43272 -0.00047 -0.00014 -0.01001 -0.01012 0.42259 D20 -0.38195 -0.00006 0.00324 0.00195 0.00518 -0.37677 D21 -2.36861 -0.00024 0.00308 -0.00093 0.00217 -2.36645 D22 -1.58266 -0.00005 0.00061 0.00268 0.00332 -1.57934 D23 -0.24075 0.00029 0.00198 0.00441 0.00642 -0.23433 D24 1.42100 0.00003 -0.00070 0.00225 0.00158 1.42257 D25 2.76291 0.00037 0.00067 0.00398 0.00467 2.76759 D26 0.38319 0.00008 0.00021 -0.00268 -0.00248 0.38071 D27 2.59350 0.00008 0.00362 -0.00279 0.00081 2.59431 D28 -2.59246 -0.00002 0.00186 -0.00235 -0.00050 -2.59296 D29 -0.38215 -0.00002 0.00526 -0.00246 0.00278 -0.37937 D30 -1.42416 -0.00003 -0.00343 0.00555 0.00213 -1.42203 D31 -2.78051 -0.00003 -0.00498 0.00585 0.00086 -2.77966 D32 1.58098 0.00005 -0.00492 0.00535 0.00046 1.58144 D33 0.22463 0.00004 -0.00647 0.00565 -0.00082 0.22381 D34 1.55759 0.00015 -0.00036 -0.00062 -0.00097 1.55661 D35 0.20085 -0.00018 -0.00163 -0.00205 -0.00369 0.19716 D36 -1.43233 0.00010 -0.00023 0.00027 0.00004 -1.43228 D37 -2.78906 -0.00023 -0.00151 -0.00116 -0.00268 -2.79174 D38 -0.36030 -0.00014 -0.00042 0.00138 0.00097 -0.35933 D39 -2.58195 -0.00014 -0.00365 0.00152 -0.00212 -2.58407 D40 2.59467 -0.00007 -0.00046 0.00035 -0.00011 2.59456 D41 0.37302 -0.00006 -0.00369 0.00048 -0.00320 0.36982 D42 1.43155 0.00006 0.00110 -0.00072 0.00038 1.43193 D43 2.79354 -0.00003 -0.00065 -0.00144 -0.00211 2.79143 D44 -1.55836 0.00000 0.00131 0.00012 0.00144 -1.55692 D45 -0.19637 -0.00009 -0.00044 -0.00060 -0.00106 -0.19743 D46 -2.61086 0.00001 0.00141 0.00000 0.00140 -2.60946 D47 -0.39981 0.00006 0.00518 -0.00029 0.00487 -0.39494 D48 0.37842 -0.00007 -0.00237 -0.00263 -0.00500 0.37341 D49 2.58947 -0.00001 0.00140 -0.00292 -0.00153 2.58793 D50 1.59048 -0.00007 -0.00406 0.00063 -0.00342 1.58706 D51 0.24304 0.00007 -0.00225 0.00036 -0.00188 0.24116 D52 -1.42477 -0.00001 -0.00086 0.00281 0.00195 -1.42282 D53 -2.77221 0.00013 0.00096 0.00253 0.00350 -2.76872 D54 -1.58221 0.00003 0.00205 0.00317 0.00523 -1.57698 D55 -0.21732 0.00009 0.00126 0.00324 0.00453 -0.21279 D56 1.43393 -0.00003 -0.00100 0.00095 -0.00004 1.43388 D57 2.79882 0.00003 -0.00180 0.00102 -0.00075 2.79807 D58 -1.06402 -0.00002 -0.00240 0.00623 0.00394 -1.06008 D59 1.64998 0.00009 0.00190 -0.00112 0.00080 1.65078 D60 0.84425 0.00016 0.00080 -0.00458 -0.00388 0.84037 D61 2.90175 0.00024 -0.00236 -0.00002 -0.00245 2.89930 D62 -1.75839 0.00013 -0.00608 0.00724 0.00108 -1.75732 D63 0.29910 0.00021 -0.00924 0.01180 0.00251 0.30161 D64 -2.23845 -0.00005 -0.00125 0.00066 -0.00065 -2.23909 D65 -0.38264 -0.00015 -0.00254 0.00213 -0.00042 -0.38306 D66 0.46719 -0.00013 0.00674 -0.01131 -0.00452 0.46267 D67 2.32300 -0.00023 0.00545 -0.00984 -0.00430 2.31870 D68 -1.66981 0.00094 -0.00002 0.00261 0.00257 -1.66724 D69 1.01045 0.00101 0.00562 0.00329 0.00890 1.01935 D70 2.22877 0.00008 0.00181 0.00074 0.00253 2.23131 D71 0.37380 0.00023 0.00182 -0.00018 0.00163 0.37543 D72 -0.44934 0.00016 -0.00324 -0.00025 -0.00348 -0.45283 D73 -2.30432 0.00030 -0.00323 -0.00118 -0.00439 -2.30870 D74 -0.85017 -0.00008 -0.00384 0.00430 0.00042 -0.84975 D75 -2.87409 -0.00050 -0.00011 -0.00656 -0.00672 -2.88081 D76 1.71435 0.00022 0.00283 0.00650 0.00926 1.72361 D77 -0.30957 -0.00021 0.00656 -0.00435 0.00212 -0.30745 D78 1.67556 -0.00102 -0.00080 -0.00260 -0.00338 1.67217 D79 -1.06400 -0.00102 -0.00113 -0.00717 -0.00830 -1.07230 D80 -2.24727 0.00009 -0.00033 -0.00123 -0.00157 -2.24885 D81 -0.39103 -0.00013 -0.00081 0.00039 -0.00044 -0.39147 D82 0.49927 -0.00012 -0.00060 0.00272 0.00211 0.50138 D83 2.35551 -0.00033 -0.00109 0.00434 0.00325 2.35875 D84 0.89010 0.00020 -0.00122 0.00174 0.00051 0.89060 D85 2.89176 0.00016 0.00050 0.00201 0.00251 2.89427 D86 -1.74288 0.00005 -0.00179 -0.00453 -0.00634 -1.74922 D87 0.25878 0.00001 -0.00008 -0.00427 -0.00433 0.25445 D88 1.73517 0.00013 0.00159 0.00447 0.00605 1.74122 D89 -0.26099 0.00010 0.00046 0.00392 0.00438 -0.25661 D90 -0.89480 0.00012 0.00279 -0.00026 0.00251 -0.89229 D91 -2.89096 0.00009 0.00167 -0.00081 0.00085 -2.89012 D92 -0.49594 -0.00011 0.00009 -0.00215 -0.00206 -0.49800 D93 -2.34962 -0.00023 0.00030 -0.00352 -0.00323 -2.35285 D94 2.24846 -0.00004 -0.00052 0.00060 0.00008 2.24854 D95 0.39478 -0.00017 -0.00032 -0.00077 -0.00109 0.39369 D96 1.05491 -0.00011 -0.00143 0.00510 0.00366 1.05857 D97 -1.68033 -0.00015 -0.00035 0.00145 0.00110 -1.67923 D98 1.67787 0.00022 0.00161 -0.00304 -0.00142 1.67644 D99 -1.01622 0.00016 0.00113 -0.00549 -0.00436 -1.02058 D100 -2.23801 0.00001 -0.00025 -0.00053 -0.00079 -2.23880 D101 -0.38276 0.00013 -0.00066 0.00125 0.00058 -0.38218 D102 0.45818 0.00008 0.00041 0.00066 0.00107 0.45925 D103 2.31343 0.00020 0.00000 0.00243 0.00244 2.31587 D104 0.86703 -0.00021 -0.00272 0.00097 -0.00175 0.86528 D105 2.87747 -0.00004 0.00111 -0.00136 -0.00022 2.87725 D106 -1.71508 -0.00023 -0.00312 -0.00182 -0.00494 -1.72002 D107 0.29535 -0.00006 0.00071 -0.00414 -0.00341 0.29194 D108 1.77230 -0.00001 -0.00093 0.00523 0.00433 1.77663 D109 -0.28005 0.00004 -0.00261 0.00767 0.00506 -0.27498 D110 -0.83637 -0.00012 -0.00201 -0.00139 -0.00340 -0.83977 D111 -2.88871 -0.00007 -0.00368 0.00105 -0.00266 -2.89138 D112 -0.48108 0.00001 0.00258 -0.00604 -0.00347 -0.48454 D113 -2.33338 0.00001 0.00261 -0.00728 -0.00466 -2.33804 D114 2.23684 0.00012 0.00289 0.00065 0.00352 2.24036 D115 0.38454 0.00013 0.00292 -0.00060 0.00232 0.38687 D116 1.07153 0.00018 -0.00235 0.00526 0.00296 1.07449 D117 -1.64713 0.00010 -0.00358 0.00044 -0.00311 -1.65023 D118 -0.02913 0.00071 0.00435 0.00527 0.00961 -0.01952 D119 -1.63636 0.00056 0.00505 0.00509 0.01013 -1.62624 D120 0.04688 -0.00075 -0.00448 -0.00637 -0.01085 0.03603 D121 1.65144 -0.00064 -0.00606 -0.00497 -0.01102 1.64042 D122 0.03386 -0.00007 -0.00338 0.00129 -0.00209 0.03177 D123 1.63011 -0.00004 -0.00421 0.00262 -0.00156 1.62854 D124 -0.03728 0.00001 0.00579 -0.00535 0.00044 -0.03685 D125 -1.63325 0.00014 0.00387 -0.00342 0.00041 -1.63283 D126 0.00355 0.00029 0.00491 0.00075 0.00566 0.00922 D127 1.61597 0.00024 0.00401 0.00007 0.00406 1.62003 D128 -0.02455 -0.00027 -0.00367 -0.00068 -0.00435 -0.02890 D129 -1.62519 -0.00019 -0.00294 -0.00087 -0.00381 -1.62900 D130 -1.85918 -0.00107 0.00403 -0.00597 -0.00192 -1.86110 D131 1.15588 -0.00088 0.00865 0.00485 0.01349 1.16937 D132 3.10264 -0.00033 -0.02865 0.00675 -0.02188 3.08076 D133 0.12702 -0.00032 -0.03355 -0.00684 -0.04041 0.08661 D134 0.00157 -0.00055 -0.10783 0.01016 -0.09767 -0.09611 D135 -3.11900 0.00013 -0.10958 0.01133 -0.09826 3.06593 D136 2.90423 -0.00060 -0.10029 0.03002 -0.07027 2.83396 D137 -0.21633 0.00008 -0.10204 0.03118 -0.07086 -0.28719 D138 -2.90538 -0.00030 -0.00408 -0.00257 -0.00665 -2.91203 D139 0.23396 0.00006 -0.00290 -0.00226 -0.00516 0.22880 D140 3.11138 0.00033 0.00334 0.00356 0.00690 3.11828 D141 -0.02795 -0.00003 0.00215 0.00325 0.00540 -0.02254 D142 -2.95534 0.00051 -0.00884 0.00574 -0.00311 -2.95845 D143 0.16450 -0.00018 -0.00704 0.00456 -0.00247 0.16203 Item Value Threshold Converged? Maximum Force 0.002262 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.192389 0.001800 NO RMS Displacement 0.024674 0.001200 NO Predicted change in Energy=-1.394339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.381409 0.136166 2.668408 2 48 0 -1.902378 0.223195 -2.861487 3 48 0 2.338085 1.530312 -2.178211 4 48 0 1.293430 -2.828999 -1.928692 5 48 0 -3.866284 -1.280859 0.339007 6 48 0 -2.881972 2.838068 0.093115 7 48 0 0.803574 3.917474 0.736479 8 48 0 3.809361 1.060174 1.592480 9 48 0 2.959268 -2.719238 1.772344 10 48 0 -1.064093 -3.931500 1.170056 11 48 0 -0.917376 4.398702 -2.148693 12 48 0 -2.917039 -3.828811 -1.680375 13 48 0 5.092378 -1.333717 -0.445286 14 16 0 -1.207495 -0.178883 5.483253 15 6 0 -3.112655 -0.498904 5.267345 16 6 0 -2.932350 0.702539 5.734090 17 6 0 -3.491506 1.992099 6.149397 18 6 0 -4.004701 -1.533796 4.713169 19 8 0 -3.269873 -2.507580 4.096357 20 8 0 -2.498395 2.932941 6.298062 21 1 0 -3.801890 -3.152225 3.558786 22 1 0 -2.861662 3.811340 6.556784 23 8 0 -5.239767 -1.487069 4.790951 24 8 0 -4.697419 2.198397 6.338006 25 34 0 -1.584674 5.177868 0.463342 26 34 0 1.742797 4.147207 -1.869545 27 34 0 1.545358 2.118764 2.591539 28 34 0 -2.953032 2.706377 -2.673305 29 34 0 0.713207 -0.445420 -3.085370 30 34 0 4.758364 1.272692 -1.015492 31 34 0 5.112249 -1.191068 2.360348 32 34 0 3.623853 -3.570592 -0.788873 33 34 0 0.493681 -2.495078 2.801079 34 34 0 -0.451523 -4.834931 -1.375063 35 34 0 -3.784960 -3.904732 1.032119 36 34 0 -2.944660 0.767118 1.800443 37 34 0 -3.972731 -1.472851 -2.417580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.735910 0.000000 3 Cd 5.729660 4.489648 0.000000 4 Cd 5.721068 4.516546 4.489672 0.000000 5 Cd 4.424751 4.045030 7.261767 5.844814 0.000000 6 Cd 4.492797 4.065322 5.841074 7.323752 4.242039 7 Cd 4.408495 5.823679 4.068007 7.270351 6.999159 8 Cd 4.424248 7.291250 4.074776 5.818439 8.122017 9 Cd 4.485130 7.332524 5.835360 4.060139 7.121204 10 Cd 4.388282 5.849578 7.253764 4.046685 3.945734 11 Cd 6.454528 4.348927 4.338958 7.561464 6.866012 12 Cd 6.407993 4.340889 7.522257 4.334667 3.386891 13 Cd 6.466683 7.562315 4.334953 4.343773 8.993082 14 S 2.950428 8.383270 8.613391 8.259217 5.894639 15 C 3.823283 8.250098 9.447994 8.753621 5.046576 16 C 4.028211 8.670327 9.542913 9.436483 5.823489 17 C 5.023393 9.319356 10.175777 10.554342 6.679322 18 C 4.483086 8.054948 9.854481 8.594304 4.383655 19 O 4.167932 7.598604 9.334022 7.564937 3.997278 20 O 5.047571 9.570544 9.859316 10.735799 7.425467 21 H 4.827626 7.498101 9.619697 7.495277 3.724666 22 H 5.897290 10.124171 10.418281 11.548255 8.099414 23 O 5.544702 8.521911 10.728356 9.467684 4.663559 24 O 6.028821 9.815516 11.066643 11.379950 6.984554 25 Se 5.632843 5.975300 5.972479 8.838283 6.851012 26 Se 6.418233 5.446936 2.701441 6.990914 8.111929 27 Se 2.765689 6.724252 4.870853 6.706439 6.776223 28 Se 6.461666 2.702865 5.442809 7.016216 5.079970 29 Se 5.885778 2.708958 2.714163 2.712197 5.778932 30 Se 6.424957 6.991039 2.697413 5.446427 9.096144 31 Se 5.660100 8.858482 5.974983 5.971772 9.203691 32 Se 6.460261 7.016251 5.440835 2.698151 7.913100 33 Se 2.776118 6.722706 6.663252 4.808517 5.152226 34 Se 6.408305 5.468004 6.995947 2.715718 5.218243 35 Se 5.530865 5.978634 8.794180 5.976090 2.715093 36 Se 2.778798 4.807889 6.657293 6.693274 2.679439 37 Se 6.430692 2.712930 6.993045 5.459909 2.765314 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.893878 0.000000 8 Cd 7.083992 4.234578 0.000000 9 Cd 8.235506 7.054501 3.878011 0.000000 10 Cd 7.091653 8.079763 6.988978 4.244969 0.000000 11 Cd 3.364657 3.393740 6.890878 9.003776 8.968160 12 Cd 6.898824 8.926874 8.936343 6.905317 3.401310 13 Cd 9.015760 6.882253 3.395488 3.374568 6.874586 14 S 6.399958 6.584558 6.468556 6.130755 5.718948 15 C 6.161271 7.441102 7.990599 7.349365 5.724256 16 C 6.031884 7.019192 7.920323 7.881317 6.767209 17 C 6.145385 7.173177 8.656595 9.108665 8.110191 18 C 6.458995 8.285524 8.804939 7.651836 5.191321 19 O 6.689721 8.316434 8.313473 6.651920 3.931444 20 O 6.217516 6.542440 8.089348 9.067268 8.687590 21 H 6.981457 8.896986 8.918622 7.006576 3.716024 22 H 6.536565 6.879038 8.758754 9.971085 9.602066 23 O 6.807031 9.064756 9.930024 8.823514 6.043375 24 O 6.534806 8.036993 9.807185 10.181024 8.802522 25 Se 2.700873 2.714208 6.879387 9.204629 9.151560 26 Se 5.191759 2.779618 5.078000 7.867098 9.076525 27 Se 5.134275 2.688280 2.691550 5.106514 6.740589 28 Se 2.770464 5.215887 8.163141 9.173679 7.899426 29 Se 5.814583 5.800822 5.808207 5.814845 5.781020 30 Se 7.877445 5.069973 2.783395 5.190788 8.109330 31 Se 9.234818 6.877414 2.712053 2.704881 6.861046 32 Se 9.174671 8.145662 5.210495 2.779624 5.093574 33 Se 6.868083 6.743844 5.009418 2.680982 2.673987 34 Se 8.181537 9.090570 7.855808 5.100571 2.769307 35 Se 6.867494 9.073531 9.090546 6.887521 2.724493 36 Se 2.684723 5.010592 6.763575 6.856518 5.100091 37 Se 5.106601 7.862365 9.113603 8.195215 5.232233 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.479973 0.000000 13 Cd 8.478170 8.479486 0.000000 14 S 8.904216 8.219615 8.727520 0.000000 15 C 9.154421 7.706968 10.032628 1.943879 0.000000 16 C 8.936443 8.689514 10.330890 1.953190 1.301471 17 C 9.015331 9.773348 11.324044 3.220811 2.669577 18 C 9.581819 6.879499 10.459757 3.202059 1.474401 19 O 9.603730 5.936395 9.588103 3.405835 2.330388 20 O 8.717554 10.466709 11.013489 3.466091 3.635554 21 H 9.895061 5.356262 9.922074 4.390355 3.230221 22 H 8.939271 11.235023 11.779955 4.450912 4.505980 23 O 10.073928 7.263393 11.584252 4.295329 2.393329 24 O 9.547467 10.187807 12.422922 4.308321 3.306542 25 Se 2.806264 9.353662 9.370665 7.350956 7.592030 26 Se 2.686576 9.239411 6.579418 9.026789 9.802906 27 Se 5.808010 8.575306 5.807175 4.606451 5.975718 28 Se 2.698718 6.610286 9.274430 8.826157 8.564650 29 Se 5.196315 5.157521 5.190014 8.785296 9.187379 30 Se 6.578002 9.240087 2.688879 8.940482 10.225729 31 Se 9.377279 9.367742 2.809329 7.121531 8.750929 32 Se 9.272622 6.606415 2.697818 8.613082 9.565228 33 Se 8.603229 5.787512 5.747665 3.931007 4.803420 34 Se 9.277688 2.680347 6.622523 8.323867 8.366860 35 Se 9.342785 2.848978 9.359485 6.351210 5.476203 36 Se 5.735326 5.765363 8.605277 4.180401 3.694651 37 Se 6.624397 2.684865 9.278227 8.470185 7.793996 16 17 18 19 20 16 C 0.000000 17 C 1.465640 0.000000 18 C 2.682053 3.841621 0.000000 19 O 3.619524 4.950879 1.366998 0.000000 20 O 2.341169 1.376065 4.973186 5.919624 0.000000 21 H 4.510792 5.768160 1.998260 0.993776 6.799409 22 H 3.216592 1.967817 5.768529 6.793311 0.985132 23 O 3.317840 4.123882 1.238395 2.324733 5.415070 24 O 2.391186 1.237884 4.129069 5.404543 2.318805 25 Se 7.044543 6.790902 8.304456 8.666303 6.318112 26 Se 9.567549 9.815592 10.423034 10.247197 9.282885 27 Se 5.650769 6.168014 6.974644 6.844997 5.545551 28 Se 8.642921 8.867932 8.581670 8.550676 8.985736 29 Se 9.612012 10.435614 9.179347 8.467268 10.477428 30 Se 10.248366 10.950504 10.839060 10.240803 10.435758 31 Se 8.926559 9.925424 9.421889 8.660652 9.509729 32 Se 10.187861 11.389094 9.623713 8.515805 11.401865 33 Se 5.528562 6.872242 4.981525 3.980232 7.116516 34 Se 9.346557 10.605062 7.783902 6.579978 11.108842 35 Se 6.637954 7.813148 4.384034 3.406891 8.725777 36 Se 3.934196 4.551156 3.860293 4.012559 5.011838 37 Se 8.500849 9.253678 7.131081 6.632952 9.876593 21 22 23 24 25 21 H 0.000000 22 H 7.639584 0.000000 23 O 2.521599 6.070147 0.000000 24 O 6.095505 2.453457 4.033631 0.000000 25 Se 9.159054 6.374019 8.746959 7.285472 0.000000 26 Se 10.653264 9.608166 11.174232 10.613111 4.192456 27 Se 7.570465 6.165209 7.992331 7.281113 4.866666 28 Se 8.595506 9.296441 8.861673 9.192641 4.221283 29 Se 8.476892 11.129727 9.927706 11.183230 7.035267 30 Se 10.666858 11.038518 11.886701 12.014269 7.594174 31 Se 9.205665 10.306183 10.637653 11.114846 9.434551 32 Se 8.615036 12.268395 10.678917 12.382132 10.258282 33 Se 4.411110 8.070598 6.152081 7.841306 8.286054 34 Se 6.196720 11.978354 8.494421 11.268840 10.243042 35 Se 2.636400 9.534788 4.700040 8.138378 9.362607 36 Se 4.380395 5.647739 4.392267 5.070522 4.805426 37 Se 6.210188 10.473602 7.319050 9.521739 7.631160 26 27 28 29 30 26 Se 0.000000 27 Se 4.904573 0.000000 28 Se 4.977231 6.949776 0.000000 29 Se 4.861122 6.284490 4.852312 0.000000 30 Se 4.252750 4.904071 8.016821 4.857941 0.000000 31 Se 7.598841 4.871462 10.275043 7.040128 4.194240 32 Se 8.016898 6.936577 9.284764 4.848964 4.979545 33 Se 8.215533 4.736821 8.300835 6.236952 6.851994 34 Se 9.259500 8.250778 8.050733 4.852787 8.035874 35 Se 10.188694 8.193082 7.624240 7.010996 10.197392 36 Se 6.845880 4.755318 4.875983 6.222653 8.217157 37 Se 8.034466 8.272864 4.309423 4.843508 9.259367 31 32 33 34 35 31 Se 0.000000 32 Se 4.218418 0.000000 33 Se 4.819321 4.882875 0.000000 34 Se 7.628013 4.307071 4.879394 0.000000 35 Se 9.396196 7.636634 4.839744 4.215637 0.000000 36 Se 8.310341 8.286474 4.844109 6.905253 4.808597 37 Se 10.268635 8.047440 6.944652 4.978888 4.224893 36 37 36 Se 0.000000 37 Se 4.885295 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.565248 0.014246 2.474996 2 48 0 -1.576650 0.697276 -3.129573 3 48 0 2.610723 1.802581 -1.945871 4 48 0 1.457243 -2.526746 -2.234941 5 48 0 -3.853409 -1.058899 -0.284492 6 48 0 -2.765342 3.032789 -0.021643 7 48 0 0.868397 3.932167 1.050434 8 48 0 3.724108 0.915310 1.872103 9 48 0 2.782729 -2.836135 1.590251 10 48 0 -1.193849 -3.861653 0.515586 11 48 0 -0.573602 4.749684 -1.910947 12 48 0 -2.778299 -3.420142 -2.461577 13 48 0 5.136416 -1.300845 -0.278103 14 16 0 -1.649417 -0.554924 5.159330 15 6 0 -3.533417 -0.794800 4.744999 16 6 0 -3.371185 0.348229 5.345825 17 6 0 -3.938715 1.606104 5.839544 18 6 0 -4.392914 -1.742215 4.011837 19 8 0 -3.625639 -2.671194 3.366105 20 8 0 -2.943797 2.497370 6.170205 21 1 0 -4.120050 -3.242885 2.720877 22 1 0 -3.310653 3.356070 6.484109 23 8 0 -5.628706 -1.666610 3.984909 24 8 0 -5.152202 1.828500 5.941265 25 34 0 -1.458515 5.284260 0.697937 26 34 0 2.044511 4.392296 -1.425715 27 34 0 1.401405 1.936208 2.770579 28 34 0 -2.588119 3.179608 -2.782532 29 34 0 1.033976 -0.023510 -3.189228 30 34 0 4.909778 1.358219 -0.606870 31 34 0 4.904900 -1.439144 2.518252 32 34 0 3.658832 -3.447490 -0.975874 33 34 0 0.239258 -2.642076 2.415333 34 34 0 -0.372078 -4.524854 -2.044476 35 34 0 -3.889869 -3.740033 0.142027 36 34 0 -3.025598 0.804812 1.453525 37 34 0 -3.713566 -0.971977 -3.044900 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148919 0.0144577 0.0118045 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4079.4463181573 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14604 LenP2D= 38484. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39842826 A.U. after 12 cycles Convg = 0.6338D-08 -V/T = 2.1787 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14604 LenP2D= 38484. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000556825 0.000376544 0.000295141 2 48 0.000110479 0.000265294 0.000008025 3 48 -0.000009403 0.000096775 0.000046397 4 48 0.000086588 -0.000068690 -0.000013842 5 48 -0.000008950 0.000620114 -0.000534030 6 48 0.000003921 -0.000036372 0.000111062 7 48 0.000010568 0.000008225 -0.000020857 8 48 0.000216570 -0.000235527 -0.000058624 9 48 -0.000077740 0.000068716 -0.000127413 10 48 0.000237096 0.000322955 0.000248294 11 48 0.000081910 0.000087080 -0.000254678 12 48 0.000389292 0.000172084 -0.000499913 13 48 -0.000050716 -0.000039675 0.000311256 14 16 -0.000436596 0.000218243 -0.000039561 15 6 -0.000412927 -0.001038135 -0.000466254 16 6 0.000221801 0.000384723 0.000784828 17 6 0.000745144 0.000486237 -0.000193346 18 6 -0.000270961 -0.000121434 0.000423430 19 8 0.000028756 0.000458233 0.000392587 20 8 -0.000330421 -0.000307103 -0.000005330 21 1 -0.000299990 0.000158591 -0.000159490 22 1 0.000002860 -0.000224455 -0.000011611 23 8 0.000651626 0.000210786 -0.000215276 24 8 -0.000321823 -0.000006662 0.000016786 25 34 -0.000068960 0.000082365 0.000211809 26 34 0.000018125 -0.000098700 0.000005886 27 34 -0.000099359 0.000016385 -0.000169043 28 34 -0.000046097 -0.000249283 -0.000008685 29 34 -0.000053333 -0.000075847 -0.000050831 30 34 -0.000024460 -0.000021486 0.000100776 31 34 -0.000235224 0.000129806 -0.000367671 32 34 -0.000055827 0.000085743 0.000058374 33 34 0.000021766 -0.000354834 -0.000297331 34 34 -0.000250708 0.000105671 -0.000007212 35 34 -0.000045208 -0.000342165 0.000305237 36 34 -0.000108262 -0.000694353 -0.000234131 37 34 -0.000176364 -0.000439849 0.000415241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038135 RMS 0.000287109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001804253 RMS 0.000249322 Search for a local minimum. Step number 31 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 DE= -1.30D-04 DEPred=-1.39D-04 R= 9.34D-01 SS= 1.41D+00 RLast= 1.90D-01 DXNew= 1.6501D+00 5.6860D-01 Trust test= 9.34D-01 RLast= 1.90D-01 DXMaxT set to 9.81D-01 ITU= 1 1 1 0 1 1 1 0 0 -1 0 0 -1 0 -1 0 -1 1 1 1 ITU= 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00199 0.00264 0.00500 0.00950 0.00966 Eigenvalues --- 0.01009 0.01149 0.01318 0.01366 0.01497 Eigenvalues --- 0.01660 0.01806 0.01832 0.01921 0.02049 Eigenvalues --- 0.02053 0.02261 0.02570 0.02692 0.02805 Eigenvalues --- 0.03233 0.03567 0.03948 0.04389 0.04655 Eigenvalues --- 0.04793 0.04943 0.05151 0.06065 0.06790 Eigenvalues --- 0.07040 0.07134 0.07281 0.07551 0.07593 Eigenvalues --- 0.07723 0.07737 0.07976 0.08195 0.08262 Eigenvalues --- 0.08458 0.08681 0.08966 0.08979 0.09018 Eigenvalues --- 0.09045 0.09110 0.09126 0.09249 0.09421 Eigenvalues --- 0.09454 0.09517 0.09526 0.09679 0.09747 Eigenvalues --- 0.09971 0.10104 0.10152 0.10341 0.10551 Eigenvalues --- 0.10738 0.11002 0.11021 0.11066 0.11184 Eigenvalues --- 0.11427 0.11667 0.11837 0.12118 0.12321 Eigenvalues --- 0.12735 0.13073 0.13297 0.13904 0.14468 Eigenvalues --- 0.14813 0.15407 0.15758 0.16057 0.17141 Eigenvalues --- 0.17825 0.18098 0.18241 0.18527 0.18944 Eigenvalues --- 0.19328 0.19780 0.20485 0.22420 0.24697 Eigenvalues --- 0.24841 0.24996 0.25963 0.27599 0.30607 Eigenvalues --- 0.31773 0.38749 0.41320 0.44520 0.50605 Eigenvalues --- 0.54078 0.57851 0.71098 0.80010 0.82362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-3.77783421D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95753 0.10633 -0.08592 -0.00808 0.03014 Iteration 1 RMS(Cart)= 0.02338102 RMS(Int)= 0.00015444 Iteration 2 RMS(Cart)= 0.00034335 RMS(Int)= 0.00000871 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000871 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.57550 0.00059 0.00003 0.00500 0.00503 5.58053 R2 5.22639 -0.00014 -0.00014 -0.00070 -0.00083 5.22556 R3 5.24610 0.00018 0.00045 0.00396 0.00442 5.25052 R4 5.25117 0.00013 0.00002 0.00200 0.00203 5.25320 R5 5.10767 -0.00017 0.00006 -0.00148 -0.00142 5.10625 R6 5.11919 0.00000 -0.00002 0.00059 0.00056 5.11975 R7 5.12669 0.00019 0.00014 0.00331 0.00345 5.13015 R8 5.10498 -0.00007 0.00015 -0.00072 -0.00058 5.10441 R9 5.12902 0.00004 -0.00008 0.00019 0.00011 5.12914 R10 5.09737 0.00002 0.00014 0.00082 0.00096 5.09833 R11 5.12531 -0.00006 0.00003 0.00104 0.00107 5.12638 R12 5.09877 -0.00015 0.00001 -0.00202 -0.00202 5.09675 R13 5.13196 -0.00012 -0.00002 -0.00141 -0.00143 5.13054 R14 5.13078 0.00032 0.00036 0.00294 0.00330 5.13408 R15 5.06341 -0.00008 0.00037 -0.00102 -0.00065 5.06276 R16 5.22569 -0.00012 0.00020 -0.00411 -0.00390 5.22178 R17 5.10391 0.00011 -0.00022 -0.00317 -0.00339 5.10052 R18 5.23542 0.00017 -0.00040 -0.00094 -0.00135 5.23407 R19 5.07339 -0.00001 -0.00003 -0.00335 -0.00338 5.07001 R20 5.12911 0.00008 -0.00020 -0.00260 -0.00281 5.12630 R21 5.25272 0.00012 -0.00045 -0.00068 -0.00113 5.25159 R22 5.08011 0.00006 -0.00021 -0.00352 -0.00372 5.07639 R23 5.08629 0.00003 -0.00017 -0.00155 -0.00171 5.08458 R24 5.25985 -0.00026 0.00012 -0.00208 -0.00196 5.25789 R25 5.12504 -0.00029 0.00004 -0.00443 -0.00439 5.12065 R26 5.11148 -0.00010 0.00000 -0.00429 -0.00430 5.10718 R27 5.25273 -0.00026 0.00024 -0.00134 -0.00110 5.25162 R28 5.06632 -0.00013 0.00031 -0.00021 0.00009 5.06642 R29 5.05310 -0.00029 0.00026 -0.00329 -0.00303 5.05008 R30 5.23323 0.00027 0.00011 0.00167 0.00179 5.23502 R31 5.14855 -0.00001 0.00000 -0.00307 -0.00308 5.14547 R32 5.07689 0.00000 0.00014 -0.00042 -0.00028 5.07662 R33 5.09984 0.00007 0.00017 0.00127 0.00144 5.10128 R34 5.06512 -0.00032 0.00007 -0.00537 -0.00530 5.05983 R35 5.07366 -0.00028 0.00014 -0.00354 -0.00339 5.07027 R36 5.08124 0.00001 0.00010 -0.00096 -0.00086 5.08038 R37 5.09814 -0.00007 0.00013 -0.00093 -0.00080 5.09734 R38 3.67340 -0.00007 0.00011 -0.00097 -0.00086 3.67254 R39 2.45942 0.00056 -0.00005 0.00335 0.00330 2.46272 R40 2.78621 -0.00073 0.00011 0.00079 0.00089 2.78711 R41 2.76966 -0.00013 -0.00045 -0.00212 -0.00257 2.76709 R42 2.60039 -0.00060 -0.00006 0.00033 0.00027 2.60065 R43 2.33926 0.00032 -0.00006 0.00038 0.00032 2.33958 R44 2.58325 -0.00069 -0.00026 -0.00069 -0.00095 2.58230 R45 2.34023 -0.00065 -0.00003 0.00012 0.00008 2.34031 R46 1.87797 0.00014 0.00021 0.00219 0.00240 1.88037 R47 1.86163 -0.00020 0.00011 0.00119 0.00130 1.86293 A1 1.87352 -0.00020 -0.00013 0.01232 0.01219 1.88571 A2 1.51222 0.00028 0.00030 -0.00018 0.00011 1.51233 A3 1.63481 0.00016 0.00010 -0.00142 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0.00446 3.12274 D141 -0.02254 -0.00002 0.00026 0.00558 0.00585 -0.01670 D142 -2.95845 0.00038 -0.00154 0.00321 0.00167 -2.95678 D143 0.16203 -0.00006 0.00071 0.00389 0.00460 0.16663 Item Value Threshold Converged? Maximum Force 0.001804 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.140062 0.001800 NO RMS Displacement 0.023460 0.001200 NO Predicted change in Energy=-6.837801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.377043 0.132676 2.675703 2 48 0 -1.899958 0.209945 -2.868534 3 48 0 2.334360 1.531547 -2.181881 4 48 0 1.306436 -2.831528 -1.933046 5 48 0 -3.863763 -1.297759 0.325741 6 48 0 -2.886982 2.819030 0.090503 7 48 0 0.791020 3.912304 0.732731 8 48 0 3.807472 1.067043 1.588328 9 48 0 2.969318 -2.712454 1.769225 10 48 0 -1.052899 -3.931372 1.169874 11 48 0 -0.931635 4.388127 -2.149565 12 48 0 -2.897322 -3.846228 -1.693136 13 48 0 5.096795 -1.321328 -0.443938 14 16 0 -1.223880 -0.198000 5.485375 15 6 0 -3.132306 -0.484892 5.256248 16 6 0 -2.938684 0.705504 5.750047 17 6 0 -3.471802 1.999257 6.181440 18 6 0 -4.037919 -1.499845 4.686172 19 8 0 -3.313159 -2.493194 4.090110 20 8 0 -2.460086 2.915572 6.356773 21 1 0 -3.846806 -3.128275 3.540550 22 1 0 -2.810030 3.795477 6.630901 23 8 0 -5.272915 -1.423916 4.738629 24 8 0 -4.674963 2.230133 6.359970 25 34 0 -1.600754 5.162930 0.460328 26 34 0 1.729473 4.145851 -1.872593 27 34 0 1.542715 2.121007 2.588124 28 34 0 -2.961085 2.687446 -2.675126 29 34 0 0.718157 -0.450193 -3.091609 30 34 0 4.755814 1.282746 -1.018515 31 34 0 5.115393 -1.178353 2.356565 32 34 0 3.637474 -3.563232 -0.790620 33 34 0 0.504531 -2.499169 2.802310 34 34 0 -0.431897 -4.840208 -1.372307 35 34 0 -3.772170 -3.919990 1.030523 36 34 0 -2.940540 0.745477 1.792163 37 34 0 -3.964598 -1.496956 -2.428474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.750113 0.000000 3 Cd 5.736259 4.488604 0.000000 4 Cd 5.732466 4.517373 4.489428 0.000000 5 Cd 4.441360 4.041422 7.260156 5.846839 0.000000 6 Cd 4.494391 4.066626 5.838130 7.321770 4.237616 7 Cd 4.407392 5.823911 4.067539 7.269889 6.998386 8 Cd 4.423301 7.291981 4.074347 5.818428 8.126147 9 Cd 4.484930 7.332058 5.833177 4.060316 7.125729 10 Cd 4.386432 5.846089 7.249225 4.050213 3.943277 11 Cd 6.457526 4.348766 4.339103 7.561697 6.859578 12 Cd 6.424191 4.339222 7.518632 4.331138 3.391838 13 Cd 6.466002 7.561614 4.334788 4.343382 8.993584 14 S 2.953089 8.391143 8.627817 8.268671 5.899176 15 C 3.825190 8.247033 9.448610 8.768983 5.050315 16 C 4.042491 8.695083 9.560483 9.463697 5.855932 17 C 5.035062 9.358117 10.191929 10.583615 6.731505 18 C 4.484320 8.035412 9.847103 8.611013 4.368584 19 O 4.185274 7.597817 9.350448 7.598258 3.987819 20 O 5.062989 9.630184 9.889937 10.767402 7.489714 21 H 4.839526 7.484002 9.626368 7.523576 3.699469 22 H 5.914316 10.194289 10.452524 11.584631 8.173522 23 O 5.536082 8.480288 10.700414 9.475256 4.634136 24 O 6.036992 9.846172 11.071669 11.409279 7.036760 25 Se 5.631058 5.975190 5.971041 8.836931 6.846884 26 Se 6.421057 5.445734 2.701136 6.990453 8.108628 27 Se 2.765249 6.728987 4.871049 6.710023 6.785008 28 Se 6.468036 2.702111 5.442530 7.015803 5.069703 29 Se 5.899244 2.709256 2.714223 2.712766 5.778463 30 Se 6.427762 6.990906 2.697918 5.446267 9.097425 31 Se 5.655749 8.856871 5.972871 5.970083 9.206722 32 Se 6.464632 7.015535 5.439713 2.697084 7.914997 33 Se 2.778455 6.728993 6.666116 4.814261 5.163214 34 Se 6.412407 5.467902 6.993343 2.714964 5.216322 35 Se 5.536931 5.980317 8.793663 5.979944 2.716837 36 Se 2.779871 4.805382 6.650977 6.686475 2.679095 37 Se 6.448167 2.714757 6.993533 5.459884 2.763249 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.890425 0.000000 8 Cd 7.080160 4.233975 0.000000 9 Cd 8.228711 7.050300 3.875541 0.000000 10 Cd 7.077912 8.069348 6.984444 4.245375 0.000000 11 Cd 3.362046 3.391398 6.889164 8.999589 8.958093 12 Cd 6.899793 8.926563 8.936582 6.905857 3.406754 13 Cd 9.009378 6.878601 3.390689 3.370383 6.872805 14 S 6.401017 6.598639 6.488591 6.141267 5.708839 15 C 6.136856 7.428999 8.001416 7.372325 5.735906 16 C 6.041532 7.026216 7.934812 7.901511 6.784895 17 C 6.173617 7.177731 8.657571 9.118985 8.132604 18 C 6.410734 8.260733 8.816786 7.686376 5.214118 19 O 6.663198 8.315449 8.344914 6.701053 3.962942 20 O 6.281536 6.572139 8.089340 9.066351 8.704295 21 H 6.942227 8.886114 8.944262 7.054789 3.751131 22 H 6.613333 6.911557 8.755754 9.969450 9.623644 23 O 6.730553 9.016306 9.928882 8.855061 6.068928 24 O 6.545982 8.023247 9.801686 10.195055 8.832927 25 Se 2.699077 2.712720 6.877324 9.198937 9.138376 26 Se 5.189013 2.779020 5.076920 7.863613 9.068612 27 Se 5.132988 2.686312 2.690643 5.105697 6.736463 28 Se 2.769749 5.214601 8.161870 9.169561 7.888849 29 Se 5.814696 5.801920 5.809276 5.814917 5.780612 30 Se 7.874162 5.069618 2.782357 5.188900 8.106615 31 Se 9.227790 6.873996 2.709732 2.702604 6.858219 32 Se 9.169415 8.142883 5.208430 2.779040 5.096926 33 Se 6.865822 6.743310 5.010094 2.681032 2.672385 34 Se 8.175035 9.084778 7.850683 5.095569 2.770254 35 Se 6.861603 9.069522 9.090249 6.888504 2.722864 36 Se 2.682934 5.007567 6.758744 6.847207 5.081668 37 Se 5.112165 7.865698 9.116680 8.196176 5.229960 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.478022 0.000000 13 Cd 8.476379 8.475938 0.000000 14 S 8.911244 8.224414 8.738967 0.000000 15 C 9.134294 7.723195 10.045389 1.943423 0.000000 16 C 8.943927 8.724732 10.346131 1.956252 1.303215 17 C 9.031322 9.823882 11.328847 3.219565 2.672496 18 C 9.541724 6.892172 10.478210 3.201928 1.474874 19 O 9.589462 5.953952 9.625912 3.402906 2.329349 20 O 8.767118 10.522080 11.013966 3.461484 3.636783 21 H 9.867721 5.367349 9.956364 4.387322 3.231348 22 H 8.998677 11.300127 11.779343 4.447017 4.507227 23 O 10.003688 7.271770 11.593119 4.295950 2.394140 24 O 9.543669 10.243763 12.425510 4.309376 3.312001 25 Se 2.803494 9.353257 9.365920 7.357493 7.566002 26 Se 2.686430 9.236492 6.577990 9.040521 9.792908 27 Se 5.805853 8.582017 5.802978 4.628812 5.980419 28 Se 2.699481 6.607365 9.272426 8.828219 8.543988 29 Se 5.197942 5.153685 5.190521 8.797713 9.193149 30 Se 6.577974 9.237532 2.688421 8.958232 10.233261 31 Se 9.373230 9.365961 2.804212 7.137011 8.770039 32 Se 9.270792 6.602892 2.697395 8.622393 9.584921 33 Se 8.603399 5.796224 5.745809 3.934669 4.827598 34 Se 9.274483 2.677545 6.618975 8.318962 8.378468 35 Se 9.338437 2.861663 9.358719 6.339771 5.483255 36 Se 5.730777 5.764801 8.594799 4.180537 3.681096 37 Se 6.626526 2.683073 9.277826 8.475129 7.795635 16 17 18 19 20 16 C 0.000000 17 C 1.464278 0.000000 18 C 2.683974 3.847081 0.000000 19 O 3.623161 4.957918 1.366495 0.000000 20 O 2.341276 1.376207 4.977587 5.926234 0.000000 21 H 4.517126 5.779837 2.000190 0.995049 6.810448 22 H 3.215648 1.966308 5.773225 6.801188 0.985819 23 O 3.317534 4.128416 1.238439 2.324774 5.418630 24 O 2.389804 1.238052 4.137652 5.414480 2.318516 25 Se 7.045554 6.800057 8.257730 8.644298 6.368449 26 Se 9.577699 9.824895 10.399716 10.249824 9.316032 27 Se 5.664304 6.170261 6.975374 6.864862 5.554860 28 Se 8.655180 8.897932 8.537077 8.528271 9.048660 29 Se 9.637583 10.466375 9.176922 8.485426 10.521480 30 Se 10.264109 10.956569 10.845091 10.269572 10.446540 31 Se 8.940514 9.923044 9.450584 8.704853 9.494723 32 Se 10.210205 11.405819 9.652174 8.560246 11.412291 33 Se 5.551109 6.889527 5.018111 4.029048 7.123383 34 Se 9.368395 10.633832 7.801704 6.606674 11.135724 35 Se 6.660617 7.852366 4.392209 3.406980 8.764441 36 Se 3.958087 4.595645 3.823742 3.988533 5.076989 37 Se 8.531796 9.305749 7.115024 6.626371 9.945578 21 22 23 24 25 21 H 0.000000 22 H 7.652681 0.000000 23 O 2.524683 6.073596 0.000000 24 O 6.111261 2.449833 4.042075 0.000000 25 Se 9.125601 6.434924 8.670362 7.270339 0.000000 26 Se 10.644713 9.645686 11.124927 10.604804 4.191346 27 Se 7.583469 6.172057 7.977717 7.273118 4.864381 28 Se 8.558138 9.372977 8.787015 9.207577 4.220141 29 Se 8.485077 11.180386 9.907256 11.207240 7.035677 30 Se 10.688650 11.048501 11.876285 12.011625 7.592678 31 Se 9.247973 10.286946 10.660744 11.112880 9.429433 32 Se 8.658098 12.280060 10.702537 12.401235 10.254257 33 Se 4.458128 8.078799 6.187438 7.864503 8.284013 34 Se 6.223220 12.011741 8.511759 11.304045 10.236579 35 Se 2.632987 9.582191 4.715154 8.187922 9.356260 36 Se 4.345588 5.721269 4.339114 5.106593 4.804445 37 Se 6.189048 10.555337 7.285904 9.572489 7.634592 26 27 28 29 30 26 Se 0.000000 27 Se 4.902333 0.000000 28 Se 4.977182 6.950314 0.000000 29 Se 4.861315 6.288906 4.853355 0.000000 30 Se 4.252712 4.902502 8.016737 4.858341 0.000000 31 Se 7.595879 4.868616 10.270920 7.039069 4.192549 32 Se 8.015054 6.936462 9.282419 4.848502 4.978567 33 Se 8.216538 4.740225 8.301432 6.243575 6.853831 34 Se 9.255867 8.248795 8.047341 4.852923 8.032938 35 Se 10.185969 8.195595 7.618917 7.013879 10.197722 36 Se 6.841198 4.756596 4.871174 6.218273 8.211116 37 Se 8.035715 8.281690 4.310115 4.843929 9.260686 31 32 33 34 35 31 Se 0.000000 32 Se 4.216238 0.000000 33 Se 4.816979 4.884333 0.000000 34 Se 7.621423 4.304510 4.876965 0.000000 35 Se 9.394878 7.638499 4.842328 4.216374 0.000000 36 Se 8.301670 8.276835 4.839075 6.892535 4.799822 37 Se 10.268609 8.046338 6.952600 4.977228 4.227621 36 37 36 Se 0.000000 37 Se 4.887839 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.562416 0.021605 2.485683 2 48 0 -1.580731 0.667592 -3.136552 3 48 0 2.595523 1.812792 -1.955458 4 48 0 1.479949 -2.527451 -2.225179 5 48 0 -3.846800 -1.090762 -0.289410 6 48 0 -2.787305 3.004358 -0.034755 7 48 0 0.835285 3.940285 1.031214 8 48 0 3.717105 0.952820 1.865903 9 48 0 2.805914 -2.804861 1.602486 10 48 0 -1.165308 -3.861467 0.536567 11 48 0 -0.614224 4.732506 -1.930692 12 48 0 -2.744043 -3.456863 -2.455065 13 48 0 5.145157 -1.260619 -0.269074 14 16 0 -1.662897 -0.556070 5.164483 15 6 0 -3.547431 -0.772679 4.741980 16 6 0 -3.379890 0.359758 5.364785 17 6 0 -3.928826 1.618889 5.872101 18 6 0 -4.414368 -1.705723 3.998272 19 8 0 -3.655032 -2.654844 3.373864 20 8 0 -2.922412 2.489025 6.224149 21 1 0 -4.147325 -3.220990 2.720222 22 1 0 -3.281438 3.346921 6.551189 23 8 0 -5.647725 -1.604847 3.949410 24 8 0 -5.139310 1.861079 5.966151 25 34 0 -1.502178 5.269669 0.673645 26 34 0 2.007132 4.399461 -1.446463 27 34 0 1.388941 1.961389 2.761447 28 34 0 -2.615261 3.140453 -2.795804 29 34 0 1.035973 -0.032255 -3.192638 30 34 0 4.898652 1.394143 -0.614155 31 34 0 4.914895 -1.387360 2.522793 32 34 0 3.687209 -3.422402 -0.959744 33 34 0 0.262154 -2.631118 2.431358 34 34 0 -0.333482 -4.537316 -2.017958 35 34 0 -3.860609 -3.769950 0.161110 36 34 0 -3.026277 0.779125 1.444895 37 34 0 -3.703479 -1.022385 -3.048092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148897 0.0144413 0.0118129 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4078.1007321776 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14599 LenP2D= 38454. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39849575 A.U. after 11 cycles Convg = 0.8145D-08 -V/T = 2.1787 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14599 LenP2D= 38454. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000488397 0.000134302 0.000186663 2 48 0.000093402 0.000177994 0.000036164 3 48 0.000028533 0.000068759 0.000041323 4 48 0.000037338 0.000061417 -0.000030780 5 48 0.000112325 0.000225599 -0.000392133 6 48 -0.000161278 -0.000116466 0.000153723 7 48 0.000126109 0.000082649 -0.000076195 8 48 0.000152055 0.000017892 -0.000078530 9 48 -0.000370732 -0.000169212 -0.000072861 10 48 -0.000017969 0.000169959 0.000284572 11 48 0.000059991 0.000048157 -0.000493233 12 48 0.000134156 0.000208642 0.000212734 13 48 0.000104459 -0.000102786 -0.000116835 14 16 -0.000860419 0.000163561 -0.000013832 15 6 -0.000344378 0.001125349 0.000871447 16 6 0.001075518 -0.001904264 -0.001000924 17 6 0.000208403 0.000577111 -0.000016365 18 6 -0.000135035 -0.000209968 0.000490108 19 8 -0.000314410 -0.000196866 -0.000417310 20 8 -0.000693437 0.000177393 0.000301022 21 1 0.000319535 0.000626441 0.000429195 22 1 0.000375046 -0.000599602 -0.000255397 23 8 0.000685682 0.000261104 -0.000213207 24 8 -0.000448826 0.000056795 0.000146853 25 34 -0.000132413 0.000366031 0.000371252 26 34 0.000052226 -0.000080982 -0.000030974 27 34 -0.000176709 -0.000090085 0.000090898 28 34 -0.000016516 -0.000194844 -0.000095741 29 34 -0.000084440 -0.000100616 -0.000047091 30 34 -0.000065455 0.000046704 0.000035178 31 34 0.000091177 0.000094694 0.000090603 32 34 -0.000007428 0.000007967 0.000059877 33 34 0.000023297 -0.000012996 -0.000128788 34 34 -0.000145116 -0.000026394 -0.000081060 35 34 0.000025540 -0.000074239 -0.000311302 36 34 -0.000050746 -0.000592087 -0.000120510 37 34 -0.000167882 -0.000227113 0.000191456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001904264 RMS 0.000364978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001783408 RMS 0.000215320 Search for a local minimum. Step number 32 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 DE= -6.75D-05 DEPred=-6.84D-05 R= 9.87D-01 SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.6501D+00 3.1906D-01 Trust test= 9.87D-01 RLast= 1.06D-01 DXMaxT set to 9.81D-01 ITU= 1 1 1 1 0 1 1 1 0 0 -1 0 0 -1 0 -1 0 -1 1 1 ITU= 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00199 0.00272 0.00601 0.00868 0.00961 Eigenvalues --- 0.01011 0.01132 0.01211 0.01343 0.01492 Eigenvalues --- 0.01657 0.01758 0.01810 0.01921 0.02039 Eigenvalues --- 0.02051 0.02195 0.02522 0.02689 0.02790 Eigenvalues --- 0.03241 0.03522 0.03945 0.04423 0.04660 Eigenvalues --- 0.04792 0.04939 0.05170 0.05994 0.06878 Eigenvalues --- 0.07055 0.07176 0.07349 0.07556 0.07583 Eigenvalues --- 0.07677 0.07769 0.07988 0.08170 0.08216 Eigenvalues --- 0.08424 0.08628 0.08909 0.08973 0.09036 Eigenvalues --- 0.09053 0.09101 0.09133 0.09222 0.09413 Eigenvalues --- 0.09443 0.09495 0.09569 0.09681 0.09755 Eigenvalues --- 0.09906 0.10036 0.10124 0.10331 0.10601 Eigenvalues --- 0.10752 0.11010 0.11023 0.11067 0.11247 Eigenvalues --- 0.11406 0.11695 0.11877 0.12153 0.12282 Eigenvalues --- 0.12764 0.12994 0.13271 0.13984 0.14606 Eigenvalues --- 0.14847 0.15403 0.15983 0.16097 0.16865 Eigenvalues --- 0.17835 0.18078 0.18234 0.18469 0.18942 Eigenvalues --- 0.19375 0.19825 0.20281 0.22607 0.24677 Eigenvalues --- 0.24938 0.25219 0.26316 0.28970 0.30276 Eigenvalues --- 0.32012 0.38857 0.42298 0.45261 0.49152 Eigenvalues --- 0.54884 0.58419 0.74652 0.80572 0.83937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.23115905D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02470 0.11864 -0.11767 -0.11137 0.08570 Iteration 1 RMS(Cart)= 0.01442540 RMS(Int)= 0.00005134 Iteration 2 RMS(Cart)= 0.00010381 RMS(Int)= 0.00000816 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000816 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.58053 0.00033 0.00097 0.00376 0.00473 5.58526 R2 5.22556 -0.00008 -0.00002 -0.00097 -0.00098 5.22458 R3 5.25052 -0.00009 0.00082 0.00175 0.00258 5.25310 R4 5.25320 0.00016 0.00057 0.00258 0.00316 5.25635 R5 5.10625 -0.00015 -0.00026 -0.00070 -0.00096 5.10529 R6 5.11975 -0.00005 0.00008 -0.00012 -0.00004 5.11971 R7 5.13015 0.00007 0.00052 0.00193 0.00245 5.13260 R8 5.10441 0.00001 -0.00004 0.00032 0.00028 5.10469 R9 5.12914 0.00006 0.00008 0.00005 0.00013 5.12926 R10 5.09833 0.00001 0.00021 0.00092 0.00113 5.09946 R11 5.12638 -0.00006 0.00005 0.00033 0.00038 5.12677 R12 5.09675 -0.00003 -0.00026 -0.00050 -0.00076 5.09599 R13 5.13054 -0.00002 -0.00004 -0.00040 -0.00044 5.13010 R14 5.13408 -0.00002 0.00049 0.00239 0.00287 5.13695 R15 5.06276 -0.00011 0.00005 -0.00058 -0.00053 5.06223 R16 5.22178 -0.00038 -0.00060 -0.00493 -0.00553 5.21625 R17 5.10052 0.00030 -0.00012 0.00123 0.00110 5.10162 R18 5.23407 0.00040 0.00058 0.00075 0.00133 5.23540 R19 5.07001 0.00013 -0.00045 0.00083 0.00038 5.07039 R20 5.12630 0.00021 -0.00010 0.00109 0.00098 5.12728 R21 5.25159 0.00029 0.00055 -0.00008 0.00047 5.25206 R22 5.07639 0.00023 -0.00054 0.00137 0.00083 5.07723 R23 5.08458 0.00014 -0.00023 0.00077 0.00054 5.08511 R24 5.25789 0.00001 -0.00033 -0.00080 -0.00113 5.25676 R25 5.12065 0.00004 -0.00071 0.00028 -0.00043 5.12022 R26 5.10718 0.00021 -0.00063 0.00128 0.00065 5.10783 R27 5.25162 0.00001 -0.00016 -0.00009 -0.00025 5.25137 R28 5.06642 -0.00016 0.00011 -0.00011 0.00000 5.06641 R29 5.05008 -0.00009 -0.00026 -0.00014 -0.00040 5.04967 R30 5.23502 0.00001 -0.00010 0.00097 0.00088 5.23590 R31 5.14547 -0.00007 -0.00043 0.00009 -0.00035 5.14512 R32 5.07662 0.00004 0.00010 0.00169 0.00179 5.07840 R33 5.10128 0.00002 0.00039 0.00219 0.00258 5.10386 R34 5.05983 -0.00013 -0.00072 -0.00122 -0.00194 5.05789 R35 5.07027 -0.00014 -0.00070 -0.00003 -0.00073 5.06954 R36 5.08038 0.00009 -0.00002 0.00202 0.00200 5.08238 R37 5.09734 0.00000 0.00007 0.00144 0.00151 5.09885 R38 3.67254 -0.00073 0.00010 -0.00430 -0.00420 3.66834 R39 2.46272 -0.00178 -0.00017 -0.00056 -0.00073 2.46199 R40 2.78711 -0.00078 0.00062 -0.00122 -0.00060 2.78651 R41 2.76709 0.00044 0.00023 -0.00130 -0.00107 2.76602 R42 2.60065 -0.00051 0.00010 -0.00154 -0.00144 2.59921 R43 2.33958 0.00047 0.00023 0.00027 0.00050 2.34008 R44 2.58230 -0.00032 0.00014 -0.00210 -0.00197 2.58033 R45 2.34031 -0.00068 0.00014 -0.00062 -0.00048 2.33983 R46 1.88037 -0.00081 0.00046 0.00000 0.00046 1.88083 R47 1.86293 -0.00074 0.00003 -0.00055 -0.00052 1.86241 A1 1.88571 -0.00005 0.00000 0.00711 0.00710 1.89281 A2 1.51233 0.00000 0.00120 -0.00069 0.00051 1.51284 A3 1.63348 0.00017 0.00058 0.00107 0.00167 1.63514 A4 2.05135 0.00015 0.00021 0.00159 0.00176 2.05311 A5 2.06194 0.00007 -0.00002 0.00021 0.00014 2.06207 A6 2.11284 -0.00028 -0.00084 -0.00473 -0.00558 2.10726 A7 2.22533 0.00006 0.00012 0.00094 0.00106 2.22639 A8 1.84027 -0.00007 -0.00009 -0.00004 -0.00013 1.84014 A9 2.20817 0.00001 -0.00006 -0.00100 -0.00106 2.20711 A10 2.22900 -0.00003 -0.00003 -0.00012 -0.00014 2.22885 A11 1.81406 0.00007 0.00004 0.00046 0.00050 1.81456 A12 2.22892 -0.00004 -0.00001 -0.00020 -0.00022 2.22870 A13 2.22242 0.00007 0.00010 0.00006 0.00015 2.22256 A14 2.21283 -0.00003 -0.00002 0.00001 -0.00001 2.21281 A15 1.83918 -0.00004 -0.00017 -0.00029 -0.00045 1.83873 A16 2.19259 -0.00003 -0.00039 -0.00550 -0.00588 2.18671 A17 1.76218 -0.00012 -0.00023 -0.00046 -0.00068 1.76150 A18 2.23080 0.00019 0.00058 0.00468 0.00527 2.23607 A19 1.76279 0.00014 0.00079 0.00013 0.00093 1.76372 A20 2.20654 -0.00010 -0.00032 0.00079 0.00046 2.20700 A21 2.20938 -0.00003 0.00005 -0.00134 -0.00129 2.20809 A22 1.73641 0.00023 0.00090 0.00053 0.00143 1.73784 A23 2.24400 -0.00020 -0.00048 -0.00053 -0.00102 2.24298 A24 2.22567 -0.00005 0.00000 0.00040 0.00041 2.22608 A25 2.22014 0.00003 0.00025 0.00047 0.00073 2.22087 A26 2.24659 -0.00007 -0.00026 -0.00126 -0.00153 2.24506 A27 1.73691 0.00003 0.00021 0.00081 0.00102 1.73793 A28 1.75488 -0.00003 0.00011 0.00002 0.00013 1.75501 A29 2.21571 -0.00011 -0.00029 -0.00130 -0.00160 2.21411 A30 2.21471 0.00013 0.00049 0.00195 0.00244 2.21715 A31 2.22149 0.00002 0.00038 -0.00047 -0.00009 2.22140 A32 2.22817 0.00027 0.00026 0.00394 0.00420 2.23237 A33 1.75003 -0.00028 -0.00016 -0.00247 -0.00264 1.74739 A34 2.35740 0.00003 -0.00012 -0.00264 -0.00276 2.35465 A35 2.38060 0.00010 0.00010 -0.00082 -0.00072 2.37988 A36 2.35884 -0.00002 -0.00026 -0.00258 -0.00285 2.35599 A37 1.75784 0.00080 -0.00048 0.00214 0.00167 1.75951 A38 1.23935 -0.00071 -0.00201 0.00174 -0.00028 1.23907 A39 2.41905 0.00034 0.00069 -0.00176 -0.00107 2.41798 A40 2.61849 0.00037 0.00116 -0.00116 -0.00001 2.61848 A41 2.61514 -0.00075 -0.00007 -0.00035 -0.00042 2.61472 A42 1.93710 -0.00026 0.00054 -0.00090 -0.00037 1.93673 A43 2.16648 0.00012 -0.00019 -0.00005 -0.00024 2.16624 A44 2.17961 0.00014 -0.00035 0.00095 0.00061 2.18021 A45 1.92110 -0.00005 -0.00095 -0.00160 -0.00255 1.91854 A46 2.15767 -0.00018 0.00075 -0.00038 0.00036 2.15803 A47 2.20427 0.00022 0.00021 0.00194 0.00215 2.20642 A48 2.00471 -0.00028 0.00247 -0.00101 0.00146 2.00617 A49 1.94847 0.00023 -0.00020 -0.00047 -0.00067 1.94780 A50 1.60437 -0.00001 -0.00057 -0.00049 -0.00107 1.60330 A51 1.67260 0.00003 -0.00001 0.00008 0.00006 1.67266 A52 1.87267 -0.00002 0.00007 0.00155 0.00163 1.87430 A53 1.33844 0.00009 0.00071 0.00024 0.00095 1.33939 A54 1.88292 0.00004 0.00010 0.00101 0.00112 1.88404 A55 1.89069 -0.00007 0.00006 0.00015 0.00022 1.89091 A56 1.81326 0.00001 0.00009 -0.00026 -0.00019 1.81307 A57 1.67551 -0.00002 0.00006 0.00099 0.00104 1.67655 A58 1.87165 -0.00004 0.00002 0.00112 0.00114 1.87279 A59 1.32385 0.00012 0.00076 0.00019 0.00095 1.32480 A60 1.94972 -0.00001 -0.00006 -0.00053 -0.00060 1.94912 A61 1.96957 0.00001 -0.00007 0.00025 0.00018 1.96975 A62 1.94836 -0.00002 -0.00009 -0.00041 -0.00050 1.94786 A63 1.67623 0.00002 -0.00004 0.00029 0.00024 1.67648 A64 1.87059 0.00004 0.00014 0.00130 0.00144 1.87203 A65 1.33656 0.00005 -0.00039 0.00023 -0.00016 1.33639 A66 1.59627 0.00007 0.00007 0.00045 0.00051 1.59678 A67 1.67028 -0.00004 0.00015 0.00023 0.00038 1.67066 A68 1.87187 -0.00003 0.00018 0.00149 0.00167 1.87354 A69 1.32559 0.00007 -0.00034 0.00056 0.00021 1.32580 A70 1.92783 -0.00001 -0.00025 -0.00073 -0.00095 1.92687 A71 1.87015 0.00007 0.00015 -0.00003 0.00011 1.87026 A72 1.83150 -0.00009 -0.00044 -0.00053 -0.00099 1.83052 A73 1.66126 0.00003 0.00021 0.00141 0.00162 1.66288 A74 1.86518 -0.00002 0.00012 0.00084 0.00096 1.86614 A75 1.35079 -0.00001 -0.00011 -0.00015 -0.00026 1.35053 A76 1.62180 -0.00007 -0.00034 -0.00007 -0.00042 1.62138 A77 1.90036 0.00024 0.00082 0.00763 0.00845 1.90880 A78 1.93216 -0.00001 -0.00005 0.00150 0.00145 1.93361 A79 1.82260 -0.00015 -0.00032 -0.00287 -0.00319 1.81941 A80 1.65940 -0.00006 -0.00006 -0.00194 -0.00201 1.65740 A81 1.86756 -0.00009 -0.00002 0.00063 0.00061 1.86818 A82 1.34430 -0.00011 0.00006 -0.00131 -0.00126 1.34304 D1 2.46179 -0.00022 -0.00191 -0.00401 -0.00592 2.45587 D2 -1.76364 -0.00007 -0.00130 -0.00180 -0.00310 -1.76674 D3 0.34713 -0.00035 -0.00212 -0.00661 -0.00872 0.33841 D4 -2.23311 -0.00006 0.00064 0.00052 0.00117 -2.23194 D5 2.09741 -0.00006 0.00047 0.00025 0.00073 2.09814 D6 2.37860 -0.00009 -0.00085 -0.00323 -0.00410 2.37450 D7 0.42593 -0.00008 -0.00103 -0.00349 -0.00453 0.42140 D8 -0.41073 0.00015 0.00135 0.00646 0.00782 -0.40291 D9 -2.36339 0.00016 0.00118 0.00620 0.00739 -2.35600 D10 -2.32696 0.00009 0.00028 -0.00495 -0.00468 -2.33163 D11 1.97060 0.00016 0.00085 -0.00394 -0.00310 1.96750 D12 -0.43109 0.00005 0.00093 0.00292 0.00386 -0.42723 D13 -2.41672 0.00012 0.00149 0.00394 0.00544 -2.41128 D14 2.34743 -0.00012 -0.00118 -0.00596 -0.00712 2.34031 D15 0.36179 -0.00005 -0.00061 -0.00495 -0.00554 0.35625 D16 -1.91233 -0.00021 -0.00110 0.00187 0.00078 -1.91154 D17 2.37675 -0.00017 -0.00116 0.00016 -0.00101 2.37575 D18 2.40430 -0.00027 -0.00144 -0.00717 -0.00859 2.39570 D19 0.41019 -0.00023 -0.00150 -0.00888 -0.01039 0.39981 D20 -0.37209 -0.00012 0.00063 0.00150 0.00212 -0.36997 D21 -2.36619 -0.00007 0.00058 -0.00021 0.00033 -2.36586 D22 -1.57625 -0.00002 0.00034 0.00193 0.00227 -1.57399 D23 -0.23213 0.00010 0.00115 0.00246 0.00361 -0.22852 D24 1.42479 0.00001 0.00008 0.00111 0.00119 1.42598 D25 2.76891 0.00013 0.00090 0.00163 0.00253 2.77145 D26 0.37881 0.00001 -0.00003 -0.00178 -0.00180 0.37701 D27 2.59106 -0.00002 -0.00026 -0.00257 -0.00282 2.58823 D28 -2.59396 -0.00002 0.00027 -0.00091 -0.00063 -2.59459 D29 -0.38172 -0.00004 0.00005 -0.00170 -0.00165 -0.38337 D30 -1.41744 -0.00008 0.00045 0.00294 0.00338 -1.41406 D31 -2.77810 0.00006 0.00041 0.00486 0.00527 -2.77283 D32 1.58543 -0.00005 0.00022 0.00233 0.00254 1.58796 D33 0.22476 0.00009 0.00018 0.00425 0.00443 0.22919 D34 1.55760 0.00007 0.00000 0.00146 0.00147 1.55906 D35 0.19901 -0.00004 -0.00073 0.00113 0.00039 0.19940 D36 -1.43219 0.00004 0.00000 0.00054 0.00054 -1.43165 D37 -2.79078 -0.00006 -0.00073 0.00021 -0.00053 -2.79131 D38 -0.35970 -0.00004 -0.00020 -0.00022 -0.00042 -0.36012 D39 -2.58342 -0.00003 0.00001 0.00020 0.00022 -2.58320 D40 2.59530 0.00001 -0.00019 0.00097 0.00077 2.59607 D41 0.37158 0.00001 0.00001 0.00140 0.00141 0.37299 D42 1.43159 -0.00002 -0.00012 -0.00056 -0.00068 1.43091 D43 2.78919 0.00003 -0.00053 -0.00018 -0.00072 2.78847 D44 -1.55821 -0.00005 -0.00012 -0.00149 -0.00161 -1.55982 D45 -0.20061 0.00001 -0.00053 -0.00112 -0.00165 -0.20225 D46 -2.60823 -0.00001 0.00049 0.00018 0.00068 -2.60756 D47 -0.39526 -0.00002 0.00029 -0.00068 -0.00040 -0.39566 D48 0.37042 -0.00003 -0.00039 -0.00185 -0.00224 0.36817 D49 2.58338 -0.00005 -0.00060 -0.00271 -0.00332 2.58007 D50 1.58632 0.00005 -0.00030 0.00057 0.00027 1.58659 D51 0.24192 -0.00002 0.00001 -0.00013 -0.00011 0.24180 D52 -1.42011 0.00007 0.00043 0.00224 0.00267 -1.41744 D53 -2.76452 0.00000 0.00074 0.00154 0.00229 -2.76223 D54 -1.57233 0.00002 0.00046 0.00169 0.00215 -1.57017 D55 -0.20440 0.00001 0.00041 0.00197 0.00239 -0.20202 D56 1.43509 0.00000 -0.00025 0.00004 -0.00021 1.43488 D57 2.80301 0.00000 -0.00030 0.00032 0.00002 2.80303 D58 -1.05744 0.00023 0.00006 0.00342 0.00348 -1.05396 D59 1.64988 0.00036 0.00020 0.00245 0.00267 1.65254 D60 0.83742 0.00008 -0.00025 -0.00112 -0.00136 0.83606 D61 2.90184 0.00011 -0.00008 0.00275 0.00266 2.90451 D62 -1.75394 0.00001 -0.00014 0.00246 0.00234 -1.75161 D63 0.31048 0.00004 0.00003 0.00632 0.00636 0.31684 D64 -2.23972 -0.00002 -0.00013 -0.00093 -0.00107 -2.24080 D65 -0.38430 -0.00010 -0.00014 0.00010 -0.00004 -0.38434 D66 0.45414 0.00003 -0.00034 -0.00558 -0.00593 0.44821 D67 2.30957 -0.00004 -0.00034 -0.00455 -0.00490 2.30467 D68 -1.66834 0.00021 0.00049 0.00025 0.00073 -1.66761 D69 1.01788 0.00021 0.00162 -0.00104 0.00057 1.01846 D70 2.23130 0.00005 0.00037 0.00022 0.00059 2.23189 D71 0.37588 0.00008 0.00033 -0.00071 -0.00038 0.37550 D72 -0.45389 0.00007 -0.00063 0.00074 0.00011 -0.45378 D73 -2.30932 0.00010 -0.00067 -0.00019 -0.00086 -2.31018 D74 -0.84157 0.00007 -0.00022 0.00623 0.00601 -0.83556 D75 -2.88415 -0.00013 -0.00098 -0.00184 -0.00282 -2.88697 D76 1.73236 0.00011 0.00132 0.00520 0.00653 1.73889 D77 -0.31021 -0.00009 0.00057 -0.00287 -0.00230 -0.31251 D78 1.67233 -0.00027 -0.00058 -0.00083 -0.00140 1.67093 D79 -1.07458 -0.00024 -0.00168 -0.00196 -0.00364 -1.07822 D80 -2.24872 0.00003 -0.00029 -0.00015 -0.00044 -2.24916 D81 -0.39107 0.00001 -0.00018 0.00144 0.00125 -0.38982 D82 0.50412 -0.00005 0.00064 0.00066 0.00130 0.50541 D83 2.36177 -0.00007 0.00074 0.00224 0.00299 2.36476 D84 0.88899 0.00006 0.00041 -0.00049 -0.00008 0.88891 D85 2.89345 0.00000 0.00056 -0.00001 0.00055 2.89400 D86 -1.75402 0.00006 -0.00111 -0.00184 -0.00296 -1.75698 D87 0.25043 0.00000 -0.00097 -0.00136 -0.00233 0.24810 D88 1.74614 0.00004 0.00100 0.00225 0.00325 1.74939 D89 -0.25278 0.00001 0.00082 0.00116 0.00198 -0.25081 D90 -0.88955 0.00007 0.00035 0.00196 0.00231 -0.88725 D91 -2.88848 0.00005 0.00017 0.00087 0.00104 -2.88745 D92 -0.50026 0.00002 -0.00041 -0.00023 -0.00064 -0.50091 D93 -2.35491 -0.00002 -0.00055 -0.00152 -0.00207 -2.35698 D94 2.24790 -0.00003 -0.00003 -0.00050 -0.00052 2.24738 D95 0.39325 -0.00007 -0.00016 -0.00179 -0.00194 0.39131 D96 1.06012 0.00006 0.00067 0.00151 0.00218 1.06231 D97 -1.67937 0.00008 0.00011 0.00120 0.00130 -1.67807 D98 1.67673 -0.00003 -0.00013 -0.00088 -0.00101 1.67573 D99 -1.02349 -0.00007 -0.00096 -0.00292 -0.00387 -1.02737 D100 -2.23911 0.00004 -0.00002 -0.00030 -0.00033 -2.23944 D101 -0.38220 0.00002 0.00012 0.00120 0.00131 -0.38088 D102 0.46147 0.00000 0.00052 0.00059 0.00111 0.46258 D103 2.31838 -0.00003 0.00066 0.00209 0.00275 2.32114 D104 0.86456 -0.00004 0.00005 -0.00006 -0.00001 0.86456 D105 2.87462 -0.00002 -0.00013 -0.00073 -0.00085 2.87377 D106 -1.72418 -0.00003 -0.00081 -0.00183 -0.00264 -1.72682 D107 0.28587 -0.00001 -0.00099 -0.00250 -0.00348 0.28239 D108 1.78476 0.00003 0.00073 0.00335 0.00409 1.78885 D109 -0.26503 0.00005 0.00116 0.00446 0.00561 -0.25942 D110 -0.84267 0.00007 -0.00059 0.00106 0.00047 -0.84220 D111 -2.89247 0.00009 -0.00016 0.00217 0.00199 -2.89048 D112 -0.49256 -0.00005 -0.00074 -0.00346 -0.00421 -0.49676 D113 -2.34533 -0.00003 -0.00082 -0.00403 -0.00485 -2.35017 D114 2.24226 0.00003 0.00037 -0.00022 0.00015 2.24241 D115 0.38949 0.00005 0.00029 -0.00078 -0.00049 0.38900 D116 1.08332 -0.00016 0.00087 0.00216 0.00304 1.08635 D117 -1.64929 -0.00016 -0.00029 0.00037 0.00009 -1.64921 D118 -0.02067 0.00020 0.00253 0.00011 0.00264 -0.01803 D119 -1.62717 0.00013 0.00235 0.00031 0.00265 -1.62452 D120 0.03534 -0.00023 -0.00272 -0.00178 -0.00450 0.03084 D121 1.64079 -0.00021 -0.00244 -0.00093 -0.00337 1.63742 D122 0.02029 0.00009 -0.00015 0.00185 0.00169 0.02199 D123 1.62002 0.00012 0.00001 0.00312 0.00314 1.62316 D124 -0.02962 -0.00013 -0.00011 -0.00470 -0.00481 -0.03443 D125 -1.62491 -0.00005 -0.00007 -0.00209 -0.00215 -1.62706 D126 0.01321 -0.00006 0.00097 -0.00011 0.00085 0.01406 D127 1.62350 -0.00003 0.00077 -0.00003 0.00073 1.62424 D128 -0.03185 0.00007 -0.00073 0.00068 -0.00005 -0.03190 D129 -1.63215 0.00009 -0.00074 0.00062 -0.00012 -1.63226 D130 -1.87257 -0.00024 0.00156 -0.00846 -0.00690 -1.87946 D131 1.16899 -0.00025 0.00070 -0.01778 -0.01708 1.15191 D132 3.06441 0.00002 0.00061 0.00896 0.00954 3.07395 D133 0.05540 0.00007 0.00189 0.02133 0.02325 0.07866 D134 -0.07204 -0.00015 0.00551 0.01744 0.02293 -0.04910 D135 3.08716 0.00027 0.00522 0.01994 0.02515 3.11231 D136 2.87938 -0.00025 0.00355 -0.00016 0.00340 2.88279 D137 -0.24461 0.00017 0.00327 0.00234 0.00562 -0.23899 D138 -2.90451 -0.00018 -0.00297 -0.01499 -0.01796 -2.92247 D139 0.23494 0.00001 -0.00239 -0.01386 -0.01624 0.21870 D140 3.12274 0.00005 0.00143 -0.00203 -0.00059 3.12214 D141 -0.01670 -0.00015 0.00084 -0.00316 -0.00232 -0.01902 D142 -2.95678 0.00027 -0.00002 -0.00028 -0.00030 -2.95707 D143 0.16663 -0.00016 0.00029 -0.00290 -0.00261 0.16401 Item Value Threshold Converged? Maximum Force 0.001783 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.121533 0.001800 NO RMS Displacement 0.014431 0.001200 NO Predicted change in Energy=-3.277866D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.374048 0.136042 2.681771 2 48 0 -1.897734 0.201850 -2.878011 3 48 0 2.334039 1.527319 -2.188860 4 48 0 1.310514 -2.835938 -1.934888 5 48 0 -3.863208 -1.300269 0.311626 6 48 0 -2.887526 2.811646 0.082292 7 48 0 0.787733 3.911080 0.722283 8 48 0 3.807546 1.070421 1.582592 9 48 0 2.969503 -2.709889 1.769226 10 48 0 -1.051589 -3.927801 1.172883 11 48 0 -0.935826 4.384821 -2.163074 12 48 0 -2.892911 -3.853432 -1.691381 13 48 0 5.101326 -1.321345 -0.442679 14 16 0 -1.230712 -0.198106 5.490687 15 6 0 -3.137668 -0.477607 5.259027 16 6 0 -2.940685 0.707502 5.763089 17 6 0 -3.471330 1.995694 6.211900 18 6 0 -4.044057 -1.481063 4.670934 19 8 0 -3.317527 -2.476204 4.082448 20 8 0 -2.457318 2.903727 6.409638 21 1 0 -3.845764 -3.105878 3.521125 22 1 0 -2.805792 3.780259 6.695213 23 8 0 -5.278676 -1.392869 4.703170 24 8 0 -4.674978 2.228022 6.387068 25 34 0 -1.606282 5.158982 0.451885 26 34 0 1.725889 4.141503 -1.883691 27 34 0 1.543074 2.125640 2.582473 28 34 0 -2.962477 2.677186 -2.683880 29 34 0 0.720887 -0.457100 -3.098360 30 34 0 4.755775 1.281720 -1.024015 31 34 0 5.114125 -1.173342 2.357050 32 34 0 3.640614 -3.563393 -0.788793 33 34 0 0.506329 -2.497740 2.806380 34 34 0 -0.427219 -4.842754 -1.366782 35 34 0 -3.770202 -3.921911 1.024237 36 34 0 -2.936950 0.737327 1.783461 37 34 0 -3.961112 -1.508922 -2.439055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.765165 0.000000 3 Cd 5.743905 4.487728 0.000000 4 Cd 5.743166 4.517798 4.488889 0.000000 5 Cd 4.455875 4.036487 7.256277 5.845726 0.000000 6 Cd 4.498191 4.068675 5.837155 7.320367 4.232303 7 Cd 4.409109 5.825138 4.067940 7.270222 6.997003 8 Cd 4.423459 7.293944 4.074779 5.819577 8.128715 9 Cd 4.484573 7.332464 5.833026 4.060615 7.127242 10 Cd 4.387554 5.846342 7.247215 4.053385 3.943462 11 Cd 6.468404 4.351281 4.342580 7.565546 6.856672 12 Cd 6.433120 4.340942 7.518043 4.331671 3.387057 13 Cd 6.470385 7.565567 4.338422 4.346370 8.996237 14 S 2.955594 8.404759 8.640601 8.279804 5.913330 15 C 3.828368 8.258963 9.456761 8.780686 5.067540 16 C 4.050766 8.718488 9.577489 9.480902 5.882231 17 C 5.051066 9.397901 10.222253 10.610412 6.769799 18 C 4.476691 8.026547 9.838051 8.610691 4.366802 19 O 4.177295 7.591823 9.343324 7.599770 3.987442 20 O 5.088918 9.688844 9.939104 10.806084 7.538957 21 H 4.823626 7.462226 9.605228 7.511867 3.682583 22 H 5.941499 10.260419 10.508110 11.627411 8.226791 23 O 5.520779 8.452704 10.676189 9.463810 4.614953 24 O 6.050091 9.882314 11.097921 11.433493 7.072398 25 Se 5.632116 5.978822 5.973997 8.838730 6.843633 26 Se 6.426267 5.444280 2.701284 6.989982 8.103722 27 Se 2.764728 6.734762 4.873319 6.714008 6.791280 28 Se 6.476696 2.701602 5.442456 7.015268 5.060090 29 Se 5.912751 2.709233 2.714290 2.712969 5.775194 30 Se 6.431214 6.990894 2.698515 5.445606 9.096014 31 Se 5.651546 8.857944 5.973922 5.970963 9.208277 32 Se 6.469014 7.015353 5.438996 2.696681 7.914543 33 Se 2.779819 6.736438 6.670386 4.820862 5.172097 34 Se 6.417322 5.467564 6.991293 2.714732 5.212703 35 Se 5.545112 5.978217 8.790896 5.979083 2.718358 36 Se 2.781542 4.805832 6.647312 6.680965 2.678815 37 Se 6.464967 2.716054 6.993588 5.459414 2.760320 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.889199 0.000000 8 Cd 7.078613 4.234236 0.000000 9 Cd 8.224226 7.049358 3.876582 0.000000 10 Cd 7.069668 8.064379 6.982928 4.243597 0.000000 11 Cd 3.365365 3.394167 6.893101 9.002749 8.957773 12 Cd 6.897043 8.925276 8.936406 6.902999 3.405878 13 Cd 9.009937 6.880588 3.390594 3.371238 6.874737 14 S 6.407369 6.610386 6.501263 6.148181 5.708427 15 C 6.138431 7.433128 8.009280 7.379656 5.740395 16 C 6.058192 7.040862 7.946502 7.909476 6.791517 17 C 6.211175 7.207233 8.675751 9.130399 8.144607 18 C 6.389096 8.247015 8.814511 7.688950 5.213229 19 O 6.644359 8.303088 8.342332 6.703160 3.963229 20 O 6.342623 6.625038 8.118493 9.082758 8.721781 21 H 6.910925 8.862309 8.931548 7.047966 3.741285 22 H 6.683982 6.971831 8.787398 9.987062 9.643006 23 O 6.689399 8.987806 9.917926 8.852967 6.062762 24 O 6.579194 8.047588 9.817141 10.205171 8.843689 25 Se 2.699662 2.713242 6.877817 9.197409 9.132205 26 Se 5.188180 2.779269 5.077397 7.863330 9.064806 27 Se 5.133394 2.686754 2.690927 5.106703 6.735234 28 Se 2.770452 5.214261 8.161966 9.167285 7.883652 29 Se 5.815660 5.803687 5.811377 5.815904 5.781951 30 Se 7.873032 5.070350 2.781759 5.189018 8.104995 31 Se 9.223940 6.873244 2.709502 2.702945 6.856043 32 Se 9.166053 8.141870 5.208029 2.778907 5.098797 33 Se 6.865019 6.745044 5.012731 2.681030 2.672171 34 Se 8.169625 9.081295 7.848419 5.091305 2.770717 35 Se 6.856177 9.067618 9.091612 6.888224 2.722680 36 Se 2.683135 5.007202 6.755704 6.838837 5.068611 37 Se 5.116355 7.869054 9.120236 8.196669 5.230908 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.480653 0.000000 13 Cd 8.483354 8.478121 0.000000 14 S 8.925818 8.228391 8.749925 0.000000 15 C 9.142149 7.730735 10.054966 1.941202 0.000000 16 C 8.964719 8.739194 10.358653 1.954056 1.302829 17 C 9.070661 9.849299 11.347977 3.217651 2.671426 18 C 9.527505 6.887113 10.479149 3.198888 1.474558 19 O 9.578763 5.950980 9.627438 3.395241 2.326172 20 O 8.831759 10.558194 11.042580 3.459827 3.635960 21 H 9.843192 5.351354 9.947196 4.378677 3.229475 22 H 9.073672 11.340890 11.810943 4.445126 4.505796 23 O 9.969320 7.255104 11.585738 4.293443 2.393867 24 O 9.577994 10.267482 12.442651 4.307269 3.310020 25 Se 2.808353 9.352679 9.369465 7.364033 7.564714 26 Se 2.687376 9.235220 6.581246 9.052909 9.798407 27 Se 5.811116 8.584468 5.804688 4.642348 5.987502 28 Se 2.700846 6.605971 9.275567 8.836847 8.548285 29 Se 5.202274 5.155016 5.194979 8.811785 9.205149 30 Se 6.581870 9.236750 2.689480 8.970465 10.241009 31 Se 9.376918 9.364043 2.803667 7.143369 8.774827 32 Se 9.273972 6.601949 2.698195 8.630576 9.593920 33 Se 8.610745 5.798499 5.749286 3.938417 4.834782 34 Se 9.275823 2.676520 6.619599 8.321252 8.384651 35 Se 9.337796 2.854630 9.360491 6.345463 5.495159 36 Se 5.734444 5.757737 8.591141 4.186861 3.687263 37 Se 6.630589 2.682684 9.281620 8.488470 7.810386 16 17 18 19 20 16 C 0.000000 17 C 1.463713 0.000000 18 C 2.683291 3.845833 0.000000 19 O 3.619743 4.955410 1.365454 0.000000 20 O 2.339888 1.375444 4.976668 5.924477 0.000000 21 H 4.515245 5.779836 2.000351 0.995293 6.810774 22 H 3.213859 1.964995 5.771700 6.799393 0.985543 23 O 3.316804 4.126151 1.238185 2.324869 5.415980 24 O 2.389374 1.238317 4.135274 5.411440 2.318427 25 Se 7.057280 6.831001 8.236099 8.625858 6.426918 26 Se 9.593879 9.856682 10.385983 10.238404 9.370733 27 Se 5.677281 6.191435 6.970367 6.859471 5.590684 28 Se 8.673604 8.936345 8.517872 8.512737 9.110356 29 Se 9.658606 10.501039 9.171429 8.482310 10.573466 30 Se 10.277645 10.979684 10.839855 10.265289 10.484217 31 Se 8.945313 9.930392 9.450981 8.704436 9.506457 32 Se 10.221604 11.423348 9.653957 8.563101 11.437912 33 Se 5.558561 6.900020 5.021574 4.031214 7.137403 34 Se 9.378587 10.652107 7.799775 6.606705 11.162526 35 Se 6.676546 7.875228 4.396718 3.412864 8.792926 36 Se 3.979741 4.634665 3.805843 3.969504 5.130775 37 Se 8.557393 9.346723 7.110527 6.624187 10.001612 21 22 23 24 25 21 H 0.000000 22 H 7.653448 0.000000 23 O 2.526830 6.069979 0.000000 24 O 6.111605 2.449132 4.038665 0.000000 25 Se 9.096342 6.505295 8.630566 7.296151 0.000000 26 Se 10.619788 9.708977 11.094141 10.631932 4.194466 27 Se 7.568978 6.210075 7.963262 7.290377 4.864053 28 Se 8.527960 9.445036 8.746350 9.242105 4.222748 29 Se 8.466871 11.238628 9.886066 11.238264 7.039910 30 Se 10.672197 11.090828 11.859354 12.031572 7.595209 31 Se 9.239555 10.299656 10.656584 11.119211 9.428247 32 Se 8.650466 12.308360 10.697036 12.417026 10.254220 33 Se 4.452124 8.093605 6.187474 7.874014 8.284453 34 Se 6.212473 12.041999 8.501921 11.320845 10.233888 35 Se 2.627940 9.613193 4.712334 8.209766 9.352687 36 Se 4.314585 5.779442 4.306520 5.141606 4.805706 37 Se 6.171493 10.618148 7.263665 9.611181 7.639614 26 27 28 29 30 26 Se 0.000000 27 Se 4.903443 0.000000 28 Se 4.976475 6.952602 0.000000 29 Se 4.861338 6.294316 4.854144 0.000000 30 Se 4.254129 4.903101 8.017099 4.858675 0.000000 31 Se 7.596815 4.866878 10.269811 7.040954 4.193726 32 Se 8.014387 6.937594 9.281002 4.848501 4.977353 33 Se 8.219711 4.743482 8.303940 6.251096 6.856678 34 Se 9.253104 8.248466 8.044363 4.852882 8.030572 35 Se 10.182422 8.199505 7.612531 7.012175 10.196342 36 Se 6.839480 4.757778 4.870404 6.215996 8.207088 37 Se 8.036026 8.289864 4.310534 4.843771 9.261432 31 32 33 34 35 31 Se 0.000000 32 Se 4.216623 0.000000 33 Se 4.815362 4.887190 0.000000 34 Se 7.618267 4.303266 4.877077 0.000000 35 Se 9.394801 7.637788 4.846959 4.211943 0.000000 36 Se 8.294544 8.269041 4.834066 6.881866 4.793665 37 Se 10.270110 8.045523 6.960630 4.975199 4.225323 36 37 36 Se 0.000000 37 Se 4.891235 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.560532 0.023051 2.496184 2 48 0 -1.580097 0.661977 -3.142023 3 48 0 2.591858 1.816288 -1.957935 4 48 0 1.486784 -2.526220 -2.225433 5 48 0 -3.844284 -1.095998 -0.300157 6 48 0 -2.792691 2.995137 -0.037172 7 48 0 0.826162 3.942164 1.027213 8 48 0 3.715632 0.962491 1.864629 9 48 0 2.809721 -2.797735 1.604020 10 48 0 -1.159158 -3.858879 0.540962 11 48 0 -0.625590 4.732725 -1.937209 12 48 0 -2.735846 -3.465024 -2.452187 13 48 0 5.150546 -1.251265 -0.265262 14 16 0 -1.669558 -0.561541 5.172721 15 6 0 -3.552015 -0.773127 4.748634 16 6 0 -3.383767 0.352746 5.382246 17 6 0 -3.933730 1.603367 5.907548 18 6 0 -4.416622 -1.693710 3.987515 19 8 0 -3.654860 -2.643744 3.369761 20 8 0 -2.928434 2.464300 6.281740 21 1 0 -4.139858 -3.203737 2.705086 22 1 0 -3.288334 3.316894 6.620637 23 8 0 -5.647777 -1.580522 3.920084 24 8 0 -5.144734 1.845421 5.998708 25 34 0 -1.515820 5.265410 0.672500 26 34 0 1.996708 4.402015 -1.451233 27 34 0 1.386343 1.968047 2.761487 28 34 0 -2.622046 3.130854 -2.799032 29 34 0 1.037941 -0.032929 -3.196124 30 34 0 4.895988 1.403142 -0.615445 31 34 0 4.915202 -1.375318 2.525754 32 34 0 3.694368 -3.414896 -0.957002 33 34 0 0.267031 -2.630076 2.437412 34 34 0 -0.323588 -4.537879 -2.012008 35 34 0 -3.853236 -3.775757 0.156222 36 34 0 -3.023932 0.767581 1.440575 37 34 0 -3.698955 -1.035074 -3.055975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148770 0.0144222 0.0118167 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4076.6744944026 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14595 LenP2D= 38431. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39853205 A.U. after 11 cycles Convg = 0.4545D-08 -V/T = 2.1787 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14595 LenP2D= 38431. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000377181 -0.000002262 0.000014161 2 48 0.000073072 0.000083721 0.000061632 3 48 0.000047225 0.000030347 0.000040031 4 48 -0.000027055 0.000089387 -0.000018930 5 48 0.000122048 0.000224782 -0.000195354 6 48 -0.000080992 -0.000042748 0.000179956 7 48 0.000030968 0.000112991 -0.000099939 8 48 0.000106060 0.000033076 -0.000058311 9 48 -0.000363738 -0.000175384 -0.000075340 10 48 0.000068536 0.000121056 0.000244153 11 48 -0.000027519 -0.000070647 -0.000108345 12 48 0.000192057 0.000107768 -0.000131631 13 48 -0.000003860 -0.000084411 -0.000147353 14 16 0.000060689 -0.000021981 0.000020174 15 6 -0.000743527 0.001107968 0.000387067 16 6 0.000733849 -0.001572381 -0.000651227 17 6 -0.000315916 0.000295597 0.000050609 18 6 -0.000021999 0.000270005 0.000703436 19 8 -0.000255755 -0.001092520 -0.000975160 20 8 -0.000442870 0.000534451 0.000239921 21 1 0.000288081 0.000580892 0.000529113 22 1 0.000390086 -0.000322528 -0.000136147 23 8 0.000375721 0.000047536 -0.000153485 24 8 -0.000198592 0.000125910 0.000093169 25 34 -0.000000225 0.000178158 -0.000000498 26 34 -0.000036280 -0.000048537 0.000006864 27 34 -0.000185418 -0.000079744 0.000115108 28 34 0.000053694 -0.000043535 -0.000043452 29 34 -0.000069675 -0.000082474 -0.000053202 30 34 -0.000086469 0.000015376 0.000044233 31 34 0.000143413 0.000073828 0.000072704 32 34 0.000076238 0.000039443 0.000117233 33 34 -0.000015253 0.000087512 -0.000086703 34 34 0.000004395 -0.000067626 -0.000075564 35 34 -0.000113105 0.000016514 0.000159168 36 34 0.000003838 -0.000445064 -0.000091250 37 34 -0.000158906 -0.000024476 0.000023158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001572381 RMS 0.000318624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000986848 RMS 0.000152389 Search for a local minimum. Step number 33 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 DE= -3.63D-05 DEPred=-3.28D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 6.77D-02 DXNew= 1.6501D+00 2.0300D-01 Trust test= 1.11D+00 RLast= 6.77D-02 DXMaxT set to 9.81D-01 ITU= 1 1 1 1 1 0 1 1 1 0 0 -1 0 0 -1 0 -1 0 -1 1 ITU= 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00200 0.00263 0.00602 0.00778 0.00961 Eigenvalues --- 0.01003 0.01150 0.01280 0.01361 0.01538 Eigenvalues --- 0.01650 0.01768 0.01822 0.01927 0.02040 Eigenvalues --- 0.02055 0.02179 0.02537 0.02710 0.02782 Eigenvalues --- 0.03230 0.03498 0.03950 0.04439 0.04687 Eigenvalues --- 0.04800 0.04941 0.05173 0.06034 0.06866 Eigenvalues --- 0.07063 0.07163 0.07282 0.07537 0.07628 Eigenvalues --- 0.07672 0.07763 0.07952 0.08080 0.08220 Eigenvalues --- 0.08492 0.08590 0.08839 0.08979 0.09037 Eigenvalues --- 0.09051 0.09086 0.09147 0.09248 0.09426 Eigenvalues --- 0.09454 0.09485 0.09596 0.09659 0.09773 Eigenvalues --- 0.09881 0.10009 0.10128 0.10338 0.10621 Eigenvalues --- 0.10714 0.11018 0.11023 0.11067 0.11359 Eigenvalues --- 0.11390 0.11704 0.11886 0.12075 0.12294 Eigenvalues --- 0.12777 0.13024 0.13334 0.13985 0.14563 Eigenvalues --- 0.14852 0.15415 0.15988 0.16311 0.16585 Eigenvalues --- 0.17803 0.18079 0.18239 0.18474 0.18917 Eigenvalues --- 0.19318 0.19870 0.20491 0.22390 0.24680 Eigenvalues --- 0.24947 0.25141 0.26828 0.29176 0.30206 Eigenvalues --- 0.32489 0.38698 0.44448 0.47461 0.49981 Eigenvalues --- 0.54951 0.59608 0.73293 0.80078 0.83155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.13267263D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17997 -0.09157 -0.17265 0.01277 0.07148 Iteration 1 RMS(Cart)= 0.00820905 RMS(Int)= 0.00001472 Iteration 2 RMS(Cart)= 0.00003553 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.58526 0.00014 0.00120 0.00154 0.00274 5.58800 R2 5.22458 -0.00007 0.00014 -0.00169 -0.00155 5.22303 R3 5.25310 -0.00017 -0.00010 -0.00173 -0.00183 5.25127 R4 5.25635 0.00002 0.00059 -0.00032 0.00026 5.25662 R5 5.10529 -0.00010 -0.00028 -0.00058 -0.00085 5.10443 R6 5.11971 -0.00005 0.00006 -0.00009 -0.00003 5.11968 R7 5.13260 0.00000 0.00027 0.00063 0.00090 5.13349 R8 5.10469 -0.00002 -0.00015 -0.00007 -0.00022 5.10446 R9 5.12926 0.00002 0.00017 0.00028 0.00045 5.12971 R10 5.09946 -0.00005 0.00001 0.00017 0.00018 5.09963 R11 5.12677 -0.00003 0.00011 0.00010 0.00021 5.12697 R12 5.09599 0.00002 -0.00021 -0.00002 -0.00023 5.09575 R13 5.13010 -0.00003 -0.00009 -0.00036 -0.00045 5.12965 R14 5.13695 0.00001 0.00002 -0.00022 -0.00020 5.13675 R15 5.06223 -0.00020 -0.00074 -0.00221 -0.00295 5.05927 R16 5.21625 -0.00005 -0.00108 -0.00083 -0.00192 5.21433 R17 5.10162 0.00013 0.00020 0.00062 0.00082 5.10244 R18 5.23540 0.00014 0.00025 0.00181 0.00206 5.23746 R19 5.07039 0.00005 0.00003 -0.00021 -0.00017 5.07022 R20 5.12728 0.00004 0.00008 -0.00042 -0.00034 5.12695 R21 5.25206 0.00002 0.00013 0.00067 0.00080 5.25286 R22 5.07723 0.00016 0.00040 0.00103 0.00143 5.07866 R23 5.08511 0.00011 0.00027 0.00091 0.00118 5.08630 R24 5.25676 -0.00001 -0.00033 -0.00016 -0.00049 5.25627 R25 5.12022 0.00004 -0.00031 -0.00080 -0.00111 5.11911 R26 5.10783 0.00020 0.00003 0.00061 0.00064 5.10846 R27 5.25137 -0.00002 -0.00039 -0.00024 -0.00063 5.25074 R28 5.06641 -0.00016 -0.00050 -0.00085 -0.00135 5.06506 R29 5.04967 -0.00014 -0.00053 -0.00041 -0.00094 5.04873 R30 5.23590 0.00020 0.00020 0.00276 0.00296 5.23886 R31 5.14512 0.00003 -0.00009 -0.00021 -0.00030 5.14482 R32 5.07840 -0.00002 0.00001 -0.00023 -0.00021 5.07819 R33 5.10386 -0.00009 0.00012 -0.00058 -0.00046 5.10340 R34 5.05789 -0.00005 -0.00060 -0.00151 -0.00211 5.05578 R35 5.06954 -0.00003 -0.00052 -0.00089 -0.00141 5.06812 R36 5.08238 0.00003 0.00012 0.00008 0.00021 5.08259 R37 5.09885 -0.00007 -0.00002 -0.00057 -0.00059 5.09826 R38 3.66834 0.00019 0.00013 -0.00014 -0.00001 3.66833 R39 2.46199 -0.00099 0.00024 -0.00230 -0.00206 2.45993 R40 2.78651 -0.00014 -0.00069 0.00030 -0.00039 2.78612 R41 2.76602 0.00084 0.00001 0.00232 0.00233 2.76835 R42 2.59921 0.00011 -0.00044 0.00043 -0.00001 2.59920 R43 2.34008 0.00023 0.00007 0.00045 0.00052 2.34060 R44 2.58033 0.00058 -0.00025 0.00155 0.00130 2.58163 R45 2.33983 -0.00037 -0.00012 -0.00023 -0.00035 2.33948 R46 1.88083 -0.00082 -0.00017 -0.00110 -0.00128 1.87955 R47 1.86241 -0.00046 -0.00013 -0.00084 -0.00097 1.86144 A1 1.89281 0.00002 0.00119 0.00191 0.00310 1.89591 A2 1.51284 -0.00004 -0.00001 -0.00024 -0.00025 1.51259 A3 1.63514 0.00005 0.00035 -0.00010 0.00026 1.63540 A4 2.05311 0.00012 0.00021 0.00158 0.00179 2.05490 A5 2.06207 -0.00003 -0.00018 0.00007 -0.00011 2.06197 A6 2.10726 -0.00010 -0.00064 -0.00235 -0.00300 2.10426 A7 2.22639 0.00005 0.00024 0.00078 0.00103 2.22742 A8 1.84014 -0.00007 -0.00016 -0.00044 -0.00060 1.83954 A9 2.20711 0.00003 -0.00010 -0.00032 -0.00042 2.20668 A10 2.22885 -0.00001 0.00007 -0.00003 0.00005 2.22890 A11 1.81456 0.00002 -0.00004 0.00014 0.00010 1.81466 A12 2.22870 -0.00001 0.00005 0.00005 0.00010 2.22880 A13 2.22256 0.00006 0.00012 0.00045 0.00057 2.22314 A14 2.21281 -0.00002 0.00005 0.00019 0.00025 2.21306 A15 1.83873 -0.00004 -0.00023 -0.00068 -0.00090 1.83783 A16 2.18671 -0.00020 -0.00094 -0.00233 -0.00327 2.18345 A17 1.76150 0.00013 0.00026 0.00141 0.00168 1.76318 A18 2.23607 0.00010 0.00084 0.00166 0.00251 2.23858 A19 1.76372 -0.00004 0.00006 -0.00005 0.00000 1.76373 A20 2.20700 0.00008 0.00024 0.00129 0.00152 2.20852 A21 2.20809 -0.00004 -0.00028 -0.00157 -0.00185 2.20624 A22 1.73784 0.00004 0.00009 0.00053 0.00062 1.73845 A23 2.24298 -0.00002 0.00003 -0.00009 -0.00006 2.24292 A24 2.22608 -0.00003 -0.00002 -0.00048 -0.00051 2.22557 A25 2.22087 0.00001 0.00013 -0.00046 -0.00033 2.22054 A26 2.24506 -0.00003 -0.00002 -0.00011 -0.00013 2.24494 A27 1.73793 0.00002 -0.00020 0.00019 -0.00001 1.73792 A28 1.75501 -0.00003 -0.00018 -0.00038 -0.00056 1.75445 A29 2.21411 -0.00007 -0.00002 -0.00018 -0.00020 2.21391 A30 2.21715 0.00010 0.00044 0.00080 0.00125 2.21840 A31 2.22140 -0.00003 0.00003 -0.00114 -0.00111 2.22029 A32 2.23237 0.00000 0.00047 0.00160 0.00207 2.23444 A33 1.74739 0.00003 -0.00025 0.00002 -0.00022 1.74717 A34 2.35465 0.00001 -0.00010 0.00040 0.00030 2.35495 A35 2.37988 0.00021 0.00038 0.00204 0.00242 2.38230 A36 2.35599 0.00004 -0.00013 0.00049 0.00036 2.35635 A37 1.75951 0.00069 0.00148 0.00020 0.00168 1.76119 A38 1.23907 -0.00011 -0.00028 -0.00063 -0.00091 1.23817 A39 2.41798 0.00010 0.00040 -0.00044 -0.00004 2.41794 A40 2.61848 0.00002 -0.00025 0.00140 0.00115 2.61963 A41 2.61472 -0.00064 -0.00070 -0.00025 -0.00095 2.61376 A42 1.93673 -0.00001 -0.00024 0.00061 0.00037 1.93711 A43 2.16624 0.00012 0.00000 0.00012 0.00012 2.16636 A44 2.18021 -0.00011 0.00024 -0.00073 -0.00049 2.17972 A45 1.91854 0.00077 0.00047 0.00060 0.00108 1.91962 A46 2.15803 -0.00038 -0.00043 -0.00008 -0.00050 2.15753 A47 2.20642 -0.00040 -0.00009 -0.00054 -0.00062 2.20580 A48 2.00617 -0.00032 -0.00115 0.00149 0.00034 2.00651 A49 1.94780 0.00045 -0.00003 0.00239 0.00236 1.95016 A50 1.60330 -0.00007 -0.00022 -0.00050 -0.00073 1.60257 A51 1.67266 0.00004 0.00007 0.00015 0.00022 1.67288 A52 1.87430 0.00000 0.00002 -0.00016 -0.00013 1.87416 A53 1.33939 0.00000 0.00034 0.00029 0.00063 1.34002 A54 1.88404 0.00005 0.00019 0.00056 0.00075 1.88479 A55 1.89091 -0.00007 0.00000 -0.00048 -0.00048 1.89043 A56 1.81307 -0.00001 -0.00013 0.00045 0.00032 1.81339 A57 1.67655 0.00000 0.00023 0.00045 0.00068 1.67723 A58 1.87279 -0.00002 -0.00003 -0.00050 -0.00053 1.87227 A59 1.32480 0.00002 0.00027 0.00037 0.00064 1.32544 A60 1.94912 -0.00003 -0.00030 -0.00053 -0.00083 1.94829 A61 1.96975 0.00003 -0.00006 0.00011 0.00005 1.96980 A62 1.94786 -0.00003 -0.00027 -0.00051 -0.00078 1.94708 A63 1.67648 0.00002 0.00009 0.00034 0.00042 1.67690 A64 1.87203 0.00000 0.00000 -0.00031 -0.00031 1.87172 A65 1.33639 0.00003 0.00001 0.00015 0.00017 1.33656 A66 1.59678 0.00003 0.00009 0.00044 0.00053 1.59732 A67 1.67066 -0.00004 0.00009 -0.00002 0.00007 1.67073 A68 1.87354 -0.00006 0.00005 -0.00048 -0.00043 1.87310 A69 1.32580 0.00006 -0.00010 0.00039 0.00030 1.32610 A70 1.92687 0.00000 -0.00007 -0.00074 -0.00081 1.92607 A71 1.87026 0.00002 -0.00007 -0.00007 -0.00014 1.87012 A72 1.83052 -0.00003 -0.00017 0.00026 0.00009 1.83061 A73 1.66288 0.00002 0.00026 0.00069 0.00095 1.66383 A74 1.86614 -0.00010 -0.00015 -0.00111 -0.00126 1.86488 A75 1.35053 0.00004 0.00024 0.00132 0.00155 1.35208 A76 1.62138 0.00000 -0.00024 -0.00141 -0.00165 1.61972 A77 1.90880 0.00014 0.00098 0.00296 0.00394 1.91274 A78 1.93361 0.00001 0.00035 0.00057 0.00092 1.93453 A79 1.81941 -0.00007 -0.00039 -0.00023 -0.00062 1.81879 A80 1.65740 -0.00006 -0.00034 -0.00149 -0.00183 1.65557 A81 1.86818 -0.00016 -0.00017 -0.00113 -0.00130 1.86688 A82 1.34304 -0.00003 -0.00011 0.00017 0.00006 1.34310 D1 2.45587 -0.00008 -0.00099 -0.00610 -0.00708 2.44879 D2 -1.76674 0.00003 -0.00062 -0.00430 -0.00492 -1.77166 D3 0.33841 -0.00008 -0.00128 -0.00666 -0.00794 0.33047 D4 -2.23194 -0.00004 0.00004 0.00108 0.00112 -2.23082 D5 2.09814 -0.00002 0.00009 0.00052 0.00062 2.09876 D6 2.37450 -0.00004 -0.00071 -0.00032 -0.00103 2.37347 D7 0.42140 -0.00002 -0.00065 -0.00088 -0.00154 0.41986 D8 -0.40291 0.00002 0.00116 0.00222 0.00338 -0.39953 D9 -2.35600 0.00004 0.00122 0.00166 0.00287 -2.35313 D10 -2.33163 -0.00003 -0.00095 -0.00191 -0.00286 -2.33449 D11 1.96750 0.00000 -0.00067 -0.00181 -0.00248 1.96502 D12 -0.42723 -0.00002 0.00043 0.00031 0.00075 -0.42648 D13 -2.41128 0.00001 0.00071 0.00041 0.00112 -2.41016 D14 2.34031 -0.00007 -0.00137 -0.00174 -0.00311 2.33720 D15 0.35625 -0.00004 -0.00109 -0.00164 -0.00274 0.35352 D16 -1.91154 -0.00005 0.00032 0.00009 0.00041 -1.91114 D17 2.37575 -0.00005 0.00001 -0.00165 -0.00164 2.37411 D18 2.39570 -0.00009 -0.00125 -0.00211 -0.00335 2.39235 D19 0.39981 -0.00009 -0.00155 -0.00385 -0.00540 0.39441 D20 -0.36997 -0.00007 0.00049 -0.00036 0.00013 -0.36984 D21 -2.36586 -0.00007 0.00018 -0.00210 -0.00192 -2.36778 D22 -1.57399 0.00002 0.00024 0.00104 0.00128 -1.57271 D23 -0.22852 0.00004 0.00059 0.00154 0.00213 -0.22639 D24 1.42598 0.00005 0.00009 0.00114 0.00124 1.42722 D25 2.77145 0.00007 0.00044 0.00164 0.00209 2.77354 D26 0.37701 -0.00001 0.00011 -0.00040 -0.00029 0.37672 D27 2.58823 -0.00005 -0.00056 -0.00144 -0.00199 2.58624 D28 -2.59459 -0.00004 0.00028 -0.00055 -0.00027 -2.59486 D29 -0.38337 -0.00008 -0.00038 -0.00158 -0.00197 -0.38534 D30 -1.41406 -0.00005 0.00032 0.00005 0.00037 -1.41369 D31 -2.77283 0.00001 0.00054 0.00034 0.00087 -2.77196 D32 1.58796 -0.00001 0.00021 0.00027 0.00048 1.58844 D33 0.22919 0.00004 0.00043 0.00056 0.00099 0.23018 D34 1.55906 0.00002 0.00055 0.00112 0.00167 1.56073 D35 0.19940 0.00001 0.00017 0.00078 0.00095 0.20035 D36 -1.43165 0.00001 -0.00001 0.00000 -0.00001 -1.43165 D37 -2.79131 0.00000 -0.00038 -0.00034 -0.00073 -2.79204 D38 -0.36012 -0.00001 -0.00054 -0.00086 -0.00140 -0.36152 D39 -2.58320 -0.00001 0.00000 -0.00017 -0.00017 -2.58337 D40 2.59607 0.00001 0.00014 0.00052 0.00066 2.59673 D41 0.37299 0.00001 0.00068 0.00121 0.00188 0.37487 D42 1.43091 -0.00002 -0.00008 0.00008 0.00000 1.43091 D43 2.78847 0.00002 -0.00004 0.00032 0.00028 2.78876 D44 -1.55982 -0.00003 -0.00064 -0.00103 -0.00167 -1.56149 D45 -0.20225 0.00001 -0.00060 -0.00078 -0.00139 -0.20364 D46 -2.60756 0.00002 0.00031 0.00031 0.00061 -2.60694 D47 -0.39566 -0.00002 -0.00037 -0.00074 -0.00111 -0.39677 D48 0.36817 0.00002 -0.00016 -0.00003 -0.00020 0.36797 D49 2.58007 -0.00001 -0.00084 -0.00108 -0.00193 2.57814 D50 1.58659 0.00004 0.00001 0.00028 0.00029 1.58688 D51 0.24180 -0.00001 0.00008 -0.00011 -0.00003 0.24177 D52 -1.41744 0.00003 0.00038 0.00052 0.00090 -1.41654 D53 -2.76223 -0.00002 0.00046 0.00013 0.00058 -2.76165 D54 -1.57017 0.00000 0.00021 0.00073 0.00095 -1.56923 D55 -0.20202 0.00004 0.00054 0.00227 0.00281 -0.19921 D56 1.43488 0.00001 -0.00015 0.00052 0.00037 1.43525 D57 2.80303 0.00005 0.00017 0.00207 0.00223 2.80527 D58 -1.05396 -0.00007 -0.00023 -0.00051 -0.00072 -1.05468 D59 1.65254 0.00004 0.00049 0.00169 0.00217 1.65472 D60 0.83606 0.00012 0.00023 0.00193 0.00214 0.83821 D61 2.90451 0.00016 0.00090 0.00388 0.00477 2.90928 D62 -1.75161 0.00001 -0.00032 -0.00037 -0.00070 -1.75230 D63 0.31684 0.00005 0.00035 0.00159 0.00193 0.31877 D64 -2.24080 0.00001 -0.00033 -0.00160 -0.00194 -2.24274 D65 -0.38434 -0.00014 -0.00044 -0.00244 -0.00288 -0.38722 D66 0.44821 0.00001 -0.00026 -0.00073 -0.00098 0.44722 D67 2.30467 -0.00014 -0.00037 -0.00157 -0.00192 2.30275 D68 -1.66761 -0.00002 -0.00011 -0.00019 -0.00030 -1.66792 D69 1.01846 -0.00003 -0.00019 -0.00142 -0.00161 1.01684 D70 2.23189 0.00005 0.00007 0.00013 0.00020 2.23209 D71 0.37550 0.00007 0.00014 0.00074 0.00087 0.37637 D72 -0.45378 0.00002 -0.00004 0.00033 0.00029 -0.45349 D73 -2.31018 0.00003 0.00003 0.00094 0.00096 -2.30921 D74 -0.83556 0.00007 0.00099 0.00343 0.00443 -0.83114 D75 -2.88697 -0.00006 -0.00011 -0.00019 -0.00030 -2.88726 D76 1.73889 0.00007 0.00103 0.00256 0.00359 1.74249 D77 -0.31251 -0.00006 -0.00007 -0.00106 -0.00113 -0.31364 D78 1.67093 -0.00001 -0.00012 -0.00029 -0.00041 1.67052 D79 -1.07822 0.00001 -0.00034 -0.00011 -0.00045 -1.07867 D80 -2.24916 0.00000 0.00002 0.00000 0.00002 -2.24914 D81 -0.38982 -0.00001 0.00004 -0.00018 -0.00014 -0.38996 D82 0.50541 -0.00002 0.00026 -0.00005 0.00020 0.50562 D83 2.36476 -0.00003 0.00028 -0.00024 0.00004 2.36480 D84 0.88891 0.00006 -0.00001 0.00023 0.00023 0.88914 D85 2.89400 -0.00001 0.00001 0.00014 0.00015 2.89415 D86 -1.75698 0.00007 -0.00032 0.00022 -0.00010 -1.75708 D87 0.24810 0.00001 -0.00030 0.00013 -0.00017 0.24793 D88 1.74939 0.00001 0.00032 0.00045 0.00077 1.75016 D89 -0.25081 -0.00001 0.00016 -0.00019 -0.00003 -0.25084 D90 -0.88725 0.00004 0.00063 0.00155 0.00218 -0.88507 D91 -2.88745 0.00002 0.00047 0.00091 0.00138 -2.88607 D92 -0.50091 0.00002 -0.00003 0.00018 0.00016 -0.50075 D93 -2.35698 0.00002 -0.00001 0.00057 0.00056 -2.35642 D94 2.24738 -0.00002 -0.00025 -0.00069 -0.00094 2.24644 D95 0.39131 -0.00001 -0.00023 -0.00030 -0.00054 0.39077 D96 1.06231 0.00002 -0.00017 -0.00064 -0.00081 1.06150 D97 -1.67807 0.00005 0.00001 0.00036 0.00038 -1.67769 D98 1.67573 0.00000 0.00036 0.00029 0.00065 1.67637 D99 -1.02737 -0.00003 -0.00028 -0.00043 -0.00071 -1.02808 D100 -2.23944 0.00003 0.00000 0.00015 0.00016 -2.23928 D101 -0.38088 -0.00002 0.00003 -0.00033 -0.00030 -0.38118 D102 0.46258 0.00000 0.00048 0.00052 0.00100 0.46359 D103 2.32114 -0.00005 0.00050 0.00005 0.00055 2.32168 D104 0.86456 0.00000 0.00001 -0.00006 -0.00006 0.86450 D105 2.87377 0.00000 -0.00020 -0.00035 -0.00055 2.87322 D106 -1.72682 0.00001 -0.00060 -0.00059 -0.00119 -1.72801 D107 0.28239 0.00001 -0.00081 -0.00088 -0.00168 0.28071 D108 1.78885 0.00000 0.00080 0.00104 0.00185 1.79070 D109 -0.25942 0.00001 0.00100 0.00179 0.00279 -0.25663 D110 -0.84220 0.00000 0.00009 -0.00036 -0.00027 -0.84247 D111 -2.89048 0.00001 0.00029 0.00038 0.00067 -2.88981 D112 -0.49676 -0.00003 -0.00072 -0.00177 -0.00249 -0.49926 D113 -2.35017 0.00008 -0.00053 -0.00053 -0.00106 -2.35123 D114 2.24241 -0.00003 -0.00001 -0.00017 -0.00018 2.24223 D115 0.38900 0.00008 0.00019 0.00106 0.00125 0.39025 D116 1.08635 0.00011 0.00085 0.00185 0.00271 1.08906 D117 -1.64921 0.00012 0.00027 0.00115 0.00143 -1.64778 D118 -0.01803 0.00003 0.00096 0.00098 0.00193 -0.01610 D119 -1.62452 -0.00001 0.00078 0.00069 0.00147 -1.62305 D120 0.03084 -0.00006 -0.00131 -0.00207 -0.00337 0.02747 D121 1.63742 -0.00005 -0.00097 -0.00135 -0.00232 1.63510 D122 0.02199 -0.00006 -0.00053 -0.00393 -0.00446 0.01753 D123 1.62316 -0.00001 -0.00015 -0.00256 -0.00271 1.62045 D124 -0.03443 0.00003 0.00009 0.00263 0.00272 -0.03171 D125 -1.62706 0.00007 0.00044 0.00392 0.00437 -1.62269 D126 0.01406 -0.00006 0.00015 -0.00047 -0.00032 0.01374 D127 1.62424 -0.00002 0.00025 0.00001 0.00026 1.62450 D128 -0.03190 0.00006 0.00008 0.00090 0.00099 -0.03091 D129 -1.63226 0.00007 0.00002 0.00070 0.00072 -1.63155 D130 -1.87946 0.00001 -0.00419 0.00256 -0.00163 -1.88110 D131 1.15191 0.00005 -0.00520 0.00513 -0.00007 1.15184 D132 3.07395 0.00007 -0.00157 0.01012 0.00855 3.08250 D133 0.07866 0.00001 -0.00035 0.00712 0.00677 0.08542 D134 -0.04910 -0.00014 0.00401 -0.00315 0.00086 -0.04824 D135 3.11231 0.00005 0.00573 -0.00263 0.00310 3.11541 D136 2.88279 -0.00007 0.00218 0.00133 0.00351 2.88630 D137 -0.23899 0.00012 0.00390 0.00185 0.00575 -0.23323 D138 -2.92247 -0.00004 -0.00279 -0.00926 -0.01205 -2.93452 D139 0.21870 0.00002 -0.00267 -0.00827 -0.01094 0.20775 D140 3.12214 0.00002 -0.00015 0.00099 0.00084 3.12298 D141 -0.01902 -0.00004 -0.00027 -0.00001 -0.00028 -0.01930 D142 -2.95707 0.00007 0.00034 -0.00385 -0.00350 -2.96058 D143 0.16401 -0.00013 -0.00144 -0.00437 -0.00582 0.15819 Item Value Threshold Converged? Maximum Force 0.000987 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.063473 0.001800 NO RMS Displacement 0.008217 0.001200 NO Predicted change in Energy=-1.369436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.371607 0.135405 2.682583 2 48 0 -1.895398 0.197509 -2.883561 3 48 0 2.333520 1.526536 -2.190795 4 48 0 1.315010 -2.836933 -1.936314 5 48 0 -3.858660 -1.305102 0.302404 6 48 0 -2.888688 2.806103 0.079019 7 48 0 0.783660 3.911374 0.718472 8 48 0 3.807667 1.073617 1.581587 9 48 0 2.970526 -2.707703 1.769012 10 48 0 -1.049483 -3.926930 1.173878 11 48 0 -0.938929 4.380511 -2.170044 12 48 0 -2.884874 -3.857196 -1.698615 13 48 0 5.102617 -1.318700 -0.442715 14 16 0 -1.235024 -0.201873 5.490582 15 6 0 -3.143170 -0.472482 5.258215 16 6 0 -2.940132 0.708687 5.766294 17 6 0 -3.466539 1.996115 6.226174 18 6 0 -4.053746 -1.470523 4.667892 19 8 0 -3.332394 -2.469218 4.077470 20 8 0 -2.449275 2.897944 6.435255 21 1 0 -3.863946 -3.096538 3.517843 22 1 0 -2.792454 3.773355 6.728802 23 8 0 -5.287686 -1.374922 4.697785 24 8 0 -4.669725 2.232149 6.401496 25 34 0 -1.611625 5.156361 0.447676 26 34 0 1.722645 4.140215 -1.887797 27 34 0 1.541432 2.127646 2.580411 28 34 0 -2.964006 2.670588 -2.688185 29 34 0 0.723714 -0.459816 -3.102708 30 34 0 4.755239 1.284011 -1.025053 31 34 0 5.114330 -1.169260 2.356412 32 34 0 3.644373 -3.562166 -0.787607 33 34 0 0.508380 -2.497486 2.807154 34 34 0 -0.420689 -4.844415 -1.365492 35 34 0 -3.767742 -3.924914 1.021578 36 34 0 -2.933839 0.729141 1.776935 37 34 0 -3.957721 -1.515910 -2.447054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.771287 0.000000 3 Cd 5.744803 4.486646 0.000000 4 Cd 5.745753 4.517947 4.487982 0.000000 5 Cd 4.460924 4.032693 7.251021 5.841680 0.000000 6 Cd 4.499652 4.070414 5.836164 7.319597 4.229983 7 Cd 4.410251 5.826215 4.068581 7.271167 6.995417 8 Cd 4.422530 7.295894 4.075428 5.820770 8.128172 9 Cd 4.481934 7.332388 5.832206 4.060403 7.124325 10 Cd 4.386146 5.847169 7.246104 4.056133 3.940168 11 Cd 6.472307 4.349879 4.342180 7.564812 6.853031 12 Cd 6.438344 4.338640 7.513884 4.328564 3.386078 13 Cd 6.469084 7.564974 4.338092 4.345323 8.992212 14 S 2.957043 8.409630 8.644388 8.282813 5.917581 15 C 3.832098 8.264039 9.459279 8.787904 5.075947 16 C 4.054040 8.727701 9.580999 9.487245 5.895178 17 C 5.059435 9.417576 10.232622 10.622983 6.792852 18 C 4.480916 8.029025 9.839772 8.620102 4.372974 19 O 4.182825 7.591597 9.346645 7.609151 3.985379 20 O 5.102045 9.717996 9.958143 10.823207 7.567285 21 H 4.831102 7.463505 9.610929 7.525744 3.680804 22 H 5.955423 10.295091 10.530100 11.646948 8.259909 23 O 5.523582 8.453222 10.674913 9.473349 4.622376 24 O 6.058091 9.901966 11.107240 11.446909 7.097104 25 Se 5.634044 5.980626 5.975059 8.839760 6.842571 26 Se 6.427501 5.443043 2.701165 6.989214 8.099347 27 Se 2.763907 6.737375 4.873720 6.715588 6.792206 28 Se 6.480187 2.701150 5.442429 7.014847 5.054714 29 Se 5.918075 2.709216 2.714527 2.713078 5.771261 30 Se 6.430428 6.990387 2.698609 5.444974 9.092024 31 Se 5.648367 8.857859 5.973049 5.970214 9.206082 32 Se 6.468566 7.015501 5.438949 2.696557 7.910624 33 Se 2.778851 6.739836 6.671086 4.823522 5.173644 34 Se 6.417782 5.468117 6.989694 2.714494 5.208480 35 Se 5.547870 5.979143 8.789940 5.980568 2.718252 36 Se 2.781681 4.804291 6.642574 6.675164 2.677252 37 Se 6.473038 2.716528 6.992987 5.459639 2.759307 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.888015 0.000000 8 Cd 7.078163 4.235854 0.000000 9 Cd 8.221224 7.049695 3.877410 0.000000 10 Cd 7.065064 8.062681 6.983094 4.242779 0.000000 11 Cd 3.367285 3.395721 6.894959 9.002377 8.955870 12 Cd 6.896344 8.924749 8.936597 6.901557 3.409507 13 Cd 9.008172 6.881527 3.390851 3.371480 6.874924 14 S 6.408396 6.615657 6.506600 6.149465 5.704771 15 C 6.134978 7.432864 8.013873 7.385664 5.744436 16 C 6.061921 7.043035 7.948443 7.911123 6.793657 17 C 6.227158 7.215760 8.679704 9.133894 8.151707 18 C 6.380019 8.243982 8.820416 7.698995 5.221845 19 O 6.634267 8.302814 8.352340 6.716596 3.970826 20 O 6.372068 6.645338 8.126228 9.086877 8.730430 21 H 6.900566 8.862706 8.943877 7.065382 3.755653 22 H 6.720450 6.995120 8.794545 9.990775 9.653472 23 O 6.676014 8.980039 9.921264 8.862961 6.073963 24 O 6.593575 8.053320 9.820382 10.209578 8.852593 25 Se 2.700095 2.713064 6.879193 9.197040 9.129598 26 Se 5.187737 2.779694 5.078186 7.862788 9.062967 27 Se 5.132566 2.687513 2.691552 5.106984 6.734172 28 Se 2.771544 5.214390 8.163139 9.165767 7.880873 29 Se 5.817136 5.806231 5.814190 5.816770 5.783968 30 Se 7.871808 5.071130 2.781498 5.189005 8.104566 31 Se 9.221623 6.873893 2.708915 2.703283 6.855343 32 Se 9.164430 8.142835 5.208668 2.778574 5.100270 33 Se 6.863735 6.746248 5.013989 2.680316 2.671673 34 Se 8.167500 9.080595 7.847763 5.088320 2.772284 35 Se 6.853302 9.067224 9.093170 6.887998 2.722523 36 Se 2.683044 5.006670 6.753127 6.831800 5.058999 37 Se 5.118953 7.871255 9.123424 8.197329 5.232782 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.477546 0.000000 13 Cd 8.483215 8.474743 0.000000 14 S 8.931467 8.232129 8.753114 0.000000 15 C 9.142717 7.740833 10.060303 1.941197 0.000000 16 C 8.970650 8.750726 10.360883 1.952570 1.301741 17 C 9.086838 9.869239 11.353084 3.217438 2.671233 18 C 9.523343 6.898905 10.487151 3.198670 1.474352 19 O 9.574910 5.957342 9.638733 3.396572 2.327427 20 O 8.861733 10.582131 11.050684 3.460589 3.636851 21 H 9.839414 5.361774 9.962228 4.379728 3.230183 22 H 9.110085 11.369046 11.819130 4.445359 4.506968 23 O 9.960109 7.269740 11.592510 4.292859 2.393204 24 O 9.591955 10.289685 12.447908 4.307133 3.309455 25 Se 2.811925 9.352644 9.370180 7.367727 7.561137 26 Se 2.687263 9.231664 6.581202 9.057704 9.798910 27 Se 5.813297 8.586070 5.805052 4.648059 5.989724 28 Se 2.700601 6.602838 9.275072 8.839267 8.547296 29 Se 5.202213 5.151269 5.195001 8.817472 9.211840 30 Se 6.582011 9.233473 2.689589 8.974664 10.244491 31 Se 9.377138 9.362453 2.803138 7.146549 8.780221 32 Se 9.273829 6.599095 2.697882 8.632250 9.600461 33 Se 8.612436 5.802150 5.749626 3.938284 4.841711 34 Se 9.274435 2.675403 6.617333 8.319981 8.390423 35 Se 9.336419 2.860680 9.360544 6.344107 5.500770 36 Se 5.735051 5.754679 8.585168 4.188548 3.688771 37 Se 6.630055 2.681936 9.281487 8.493870 7.818146 16 17 18 19 20 16 C 0.000000 17 C 1.464946 0.000000 18 C 2.682457 3.845860 0.000000 19 O 3.620093 4.957229 1.366140 0.000000 20 O 2.341216 1.375440 4.978092 5.928361 0.000000 21 H 4.515385 5.781705 2.000640 0.994616 6.815159 22 H 3.215653 1.966115 5.773774 6.803735 0.985032 23 O 3.315742 4.125099 1.237998 2.324960 5.415972 24 O 2.390797 1.238590 4.134561 5.412245 2.318366 25 Se 7.059350 6.842433 8.227379 8.618927 6.453929 26 Se 9.596978 9.867184 10.383840 10.238283 9.392622 27 Se 5.678706 6.195858 6.972117 6.864876 5.601689 28 Se 8.679161 8.953951 8.511651 8.504551 9.140776 29 Se 9.666869 10.517502 9.177575 8.487913 10.597884 30 Se 10.279695 10.985673 10.844136 10.272890 10.495999 31 Se 8.945856 9.931062 9.459774 8.717745 9.507220 32 Se 10.224945 11.430340 9.664289 8.575476 11.447065 33 Se 5.561321 6.905225 5.032892 4.045497 7.142934 34 Se 9.383331 10.663182 7.809224 6.614032 11.176356 35 Se 6.683377 7.889051 4.404707 3.412778 8.808952 36 Se 3.989416 4.656686 3.801361 3.959900 5.161245 37 Se 8.569912 9.370190 7.115738 6.623386 10.032593 21 22 23 24 25 21 H 0.000000 22 H 7.658576 0.000000 23 O 2.526511 6.070911 0.000000 24 O 6.112253 2.450834 4.036765 0.000000 25 Se 9.088962 6.539082 8.615945 7.304174 0.000000 26 Se 10.620808 9.734808 11.087442 10.640277 4.195754 27 Se 7.575552 6.220938 7.961664 7.293153 4.864509 28 Se 8.519649 9.482888 8.736028 9.258726 4.223936 29 Se 8.475295 11.266844 9.890502 11.254588 7.042762 30 Se 10.682578 11.103458 11.860908 12.036716 7.596117 31 Se 9.255959 10.298762 10.664252 11.120253 9.428427 32 Se 8.667674 12.318239 10.707719 12.425036 10.254958 33 Se 4.470032 8.099277 6.199114 7.880452 8.285104 34 Se 6.225597 12.058558 8.514010 11.333939 10.233350 35 Se 2.631882 9.632598 4.725165 8.225966 9.351351 36 Se 4.304844 5.814483 4.301052 5.163226 4.807853 37 Se 6.171481 10.655069 7.268934 9.635960 7.642175 26 27 28 29 30 26 Se 0.000000 27 Se 4.903892 0.000000 28 Se 4.976457 6.953551 0.000000 29 Se 4.861498 6.297736 4.854950 0.000000 30 Se 4.254275 4.903025 8.017190 4.859092 0.000000 31 Se 7.596536 4.866762 10.268978 7.041506 4.193065 32 Se 8.014370 6.938290 9.280630 4.849177 4.977533 33 Se 8.220467 4.744519 8.304529 6.254993 6.857211 34 Se 9.251501 8.248013 8.043211 4.853070 8.028931 35 Se 10.181116 8.200657 7.609795 7.013545 10.196215 36 Se 6.837289 4.757041 4.869026 6.213069 8.202495 37 Se 8.035614 8.294070 4.309568 4.843661 9.261605 31 32 33 34 35 31 Se 0.000000 32 Se 4.215640 0.000000 33 Se 4.814782 4.887770 0.000000 34 Se 7.615496 4.301493 4.876702 0.000000 35 Se 9.395031 7.638337 4.848820 4.212641 0.000000 36 Se 8.289315 8.262267 4.829218 6.874249 4.788130 37 Se 10.271104 8.045668 6.965361 4.975874 4.227386 36 37 36 Se 0.000000 37 Se 4.891898 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.558563 0.023437 2.499677 2 48 0 -1.580236 0.655849 -3.145143 3 48 0 2.587442 1.819307 -1.959052 4 48 0 1.492911 -2.525110 -2.223673 5 48 0 -3.838750 -1.104202 -0.305434 6 48 0 -2.798651 2.987245 -0.038967 7 48 0 0.816505 3.945322 1.023764 8 48 0 3.714083 0.972267 1.864862 9 48 0 2.813823 -2.790338 1.606695 10 48 0 -1.153030 -3.858514 0.546389 11 48 0 -0.635979 4.728578 -1.944017 12 48 0 -2.724549 -3.471789 -2.454530 13 48 0 5.152323 -1.241077 -0.263623 14 16 0 -1.672707 -0.564479 5.174961 15 6 0 -3.556020 -0.769743 4.751586 16 6 0 -3.383431 0.352148 5.388849 17 6 0 -3.931645 1.600325 5.925115 18 6 0 -4.423550 -1.686044 3.989025 19 8 0 -3.665763 -2.638550 3.368678 20 8 0 -2.925214 2.455370 6.309603 21 1 0 -4.153649 -3.197175 2.705982 22 1 0 -3.281578 3.305620 6.656544 23 8 0 -5.653889 -1.566908 3.920384 24 8 0 -5.142441 1.844492 6.017104 25 34 0 -1.528579 5.262539 0.668467 26 34 0 1.986538 4.404210 -1.455579 27 34 0 1.382072 1.974071 2.760723 28 34 0 -2.629298 3.121207 -2.802087 29 34 0 1.039095 -0.034166 -3.198373 30 34 0 4.892457 1.412647 -0.615911 31 34 0 4.916967 -1.362880 2.526960 32 34 0 3.701097 -3.408450 -0.952828 33 34 0 0.272077 -2.627730 2.441667 34 34 0 -0.312992 -4.540023 -2.006147 35 34 0 -3.846702 -3.782567 0.158454 36 34 0 -3.022028 0.757533 1.436572 37 34 0 -3.695616 -1.046359 -3.060418 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148699 0.0144139 0.0118215 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4075.6423180182 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14591 LenP2D= 38412. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39854790 A.U. after 10 cycles Convg = 0.6579D-08 -V/T = 2.1787 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14591 LenP2D= 38412. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000282386 -0.000005867 -0.000033105 2 48 0.000063118 0.000043775 0.000058152 3 48 0.000060015 0.000007231 0.000022180 4 48 -0.000039833 0.000090189 -0.000014784 5 48 0.000040233 0.000049061 -0.000116410 6 48 -0.000027147 0.000019952 0.000164072 7 48 0.000013921 0.000081734 -0.000087413 8 48 0.000024047 0.000072169 -0.000044565 9 48 -0.000281135 -0.000170603 -0.000068210 10 48 -0.000121270 0.000050229 0.000152327 11 48 -0.000086892 -0.000045191 0.000129324 12 48 0.000069725 0.000042841 0.000198285 13 48 0.000017223 -0.000060711 -0.000158484 14 16 0.000419073 -0.000079692 -0.000027826 15 6 -0.000929511 -0.000272859 -0.000297484 16 6 0.000461372 0.000458974 0.000297744 17 6 -0.000527525 0.000156314 0.000055543 18 6 0.000247493 -0.000014131 0.000152729 19 8 -0.000106810 -0.000394747 -0.000227075 20 8 -0.000068384 -0.000076110 -0.000028981 21 1 0.000088651 0.000317033 0.000209251 22 1 0.000061129 -0.000062225 -0.000029664 23 8 0.000093157 -0.000016894 -0.000022857 24 8 0.000239339 -0.000073387 -0.000046167 25 34 0.000044589 0.000042398 -0.000213141 26 34 -0.000057011 -0.000028730 0.000027968 27 34 -0.000124716 -0.000036296 0.000076499 28 34 0.000060059 0.000008021 -0.000010406 29 34 -0.000048984 -0.000065685 -0.000037886 30 34 -0.000093898 0.000018468 0.000013668 31 34 0.000161208 0.000036731 0.000133288 32 34 0.000076022 0.000022402 0.000083466 33 34 -0.000001292 0.000076300 -0.000000650 34 34 0.000037941 -0.000063707 -0.000044504 35 34 0.000039904 0.000045853 -0.000172434 36 34 0.000039585 -0.000203959 -0.000018818 37 34 -0.000125782 0.000031118 -0.000073629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929511 RMS 0.000171721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000600459 RMS 0.000096840 Search for a local minimum. Step number 34 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 DE= -1.58D-05 DEPred=-1.37D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 3.45D-02 DXNew= 1.6501D+00 1.0358D-01 Trust test= 1.16D+00 RLast= 3.45D-02 DXMaxT set to 9.81D-01 ITU= 1 1 1 1 1 1 0 1 1 1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00193 0.00270 0.00605 0.00812 0.00964 Eigenvalues --- 0.01048 0.01146 0.01207 0.01345 0.01559 Eigenvalues --- 0.01622 0.01776 0.01833 0.01927 0.02039 Eigenvalues --- 0.02051 0.02183 0.02485 0.02707 0.02759 Eigenvalues --- 0.03187 0.03464 0.03948 0.04449 0.04694 Eigenvalues --- 0.04782 0.04939 0.05127 0.06078 0.06585 Eigenvalues --- 0.06975 0.07079 0.07264 0.07538 0.07593 Eigenvalues --- 0.07651 0.07795 0.07883 0.08059 0.08207 Eigenvalues --- 0.08467 0.08553 0.08825 0.08976 0.09031 Eigenvalues --- 0.09049 0.09091 0.09147 0.09255 0.09418 Eigenvalues --- 0.09457 0.09491 0.09571 0.09744 0.09773 Eigenvalues --- 0.09868 0.10017 0.10131 0.10410 0.10612 Eigenvalues --- 0.10731 0.11021 0.11030 0.11067 0.11328 Eigenvalues --- 0.11384 0.11722 0.11873 0.12112 0.12305 Eigenvalues --- 0.12870 0.13079 0.13528 0.14105 0.14455 Eigenvalues --- 0.14823 0.15416 0.15866 0.16105 0.16761 Eigenvalues --- 0.17832 0.18087 0.18248 0.18644 0.18844 Eigenvalues --- 0.19266 0.19825 0.21938 0.22224 0.24573 Eigenvalues --- 0.25055 0.25148 0.26084 0.29119 0.30987 Eigenvalues --- 0.33171 0.37932 0.44253 0.46609 0.51075 Eigenvalues --- 0.54471 0.58788 0.78517 0.80810 0.84114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-5.13836992D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04588 0.13617 -0.21079 -0.01238 0.04112 Iteration 1 RMS(Cart)= 0.00458062 RMS(Int)= 0.00000513 Iteration 2 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.58800 0.00004 0.00074 0.00162 0.00236 5.59036 R2 5.22303 -0.00007 -0.00013 -0.00125 -0.00139 5.22164 R3 5.25127 -0.00014 -0.00005 -0.00192 -0.00197 5.24930 R4 5.25662 0.00001 0.00051 -0.00020 0.00031 5.25692 R5 5.10443 -0.00006 -0.00011 -0.00082 -0.00094 5.10350 R6 5.11968 -0.00006 -0.00005 -0.00025 -0.00030 5.11938 R7 5.13349 -0.00002 0.00025 -0.00010 0.00015 5.13365 R8 5.10446 0.00000 0.00006 -0.00050 -0.00044 5.10403 R9 5.12971 0.00000 0.00004 0.00024 0.00028 5.13000 R10 5.09963 -0.00006 0.00013 -0.00056 -0.00044 5.09920 R11 5.12697 -0.00003 0.00004 -0.00015 -0.00011 5.12687 R12 5.09575 0.00004 -0.00003 -0.00030 -0.00033 5.09542 R13 5.12965 0.00000 -0.00001 -0.00058 -0.00059 5.12906 R14 5.13675 -0.00007 0.00024 -0.00089 -0.00065 5.13610 R15 5.05927 -0.00006 -0.00025 -0.00164 -0.00189 5.05739 R16 5.21433 -0.00014 -0.00089 -0.00173 -0.00262 5.21171 R17 5.10244 0.00003 0.00039 0.00055 0.00094 5.10338 R18 5.23746 0.00000 0.00028 0.00070 0.00098 5.23844 R19 5.07022 0.00003 0.00034 -0.00054 -0.00020 5.07002 R20 5.12695 -0.00001 0.00031 -0.00024 0.00007 5.12702 R21 5.25286 -0.00013 0.00009 -0.00053 -0.00044 5.25242 R22 5.07866 0.00009 0.00050 0.00073 0.00123 5.07990 R23 5.08630 0.00007 0.00029 0.00040 0.00069 5.08699 R24 5.25627 0.00004 -0.00010 -0.00056 -0.00066 5.25561 R25 5.11911 0.00011 0.00019 -0.00014 0.00005 5.11916 R26 5.10846 0.00020 0.00045 0.00130 0.00175 5.11022 R27 5.25074 0.00002 -0.00003 -0.00078 -0.00081 5.24994 R28 5.06506 -0.00009 -0.00012 -0.00128 -0.00140 5.06366 R29 5.04873 -0.00001 0.00004 -0.00052 -0.00048 5.04825 R30 5.23886 0.00001 0.00024 0.00074 0.00099 5.23984 R31 5.14482 -0.00006 0.00019 -0.00047 -0.00028 5.14454 R32 5.07819 0.00000 0.00028 -0.00048 -0.00020 5.07799 R33 5.10340 -0.00009 0.00031 -0.00114 -0.00083 5.10257 R34 5.05578 0.00001 -0.00012 -0.00140 -0.00152 5.05426 R35 5.06812 0.00006 0.00006 -0.00062 -0.00056 5.06756 R36 5.08259 0.00003 0.00040 -0.00020 0.00020 5.08279 R37 5.09826 -0.00004 0.00026 -0.00084 -0.00057 5.09768 R38 3.66833 0.00044 -0.00062 0.00241 0.00179 3.67012 R39 2.45993 0.00049 -0.00038 0.00113 0.00075 2.46068 R40 2.78612 -0.00017 -0.00038 -0.00065 -0.00103 2.78509 R41 2.76835 0.00004 0.00001 0.00082 0.00083 2.76917 R42 2.59920 -0.00011 -0.00033 -0.00003 -0.00036 2.59884 R43 2.34060 -0.00025 0.00005 -0.00018 -0.00013 2.34047 R44 2.58163 0.00005 -0.00031 0.00068 0.00037 2.58200 R45 2.33948 -0.00009 -0.00012 0.00000 -0.00012 2.33936 R46 1.87955 -0.00036 -0.00015 -0.00070 -0.00085 1.87870 R47 1.86144 -0.00009 -0.00020 -0.00025 -0.00045 1.86099 A1 1.89591 0.00004 0.00103 0.00043 0.00146 1.89737 A2 1.51259 -0.00008 -0.00012 0.00031 0.00018 1.51278 A3 1.63540 0.00001 0.00020 -0.00034 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3.12401 D141 -0.01930 0.00001 -0.00083 0.00131 0.00048 -0.01882 D142 -2.96058 0.00004 -0.00013 0.00498 0.00484 -2.95574 D143 0.15819 0.00002 -0.00077 0.00382 0.00304 0.16124 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.038656 0.001800 NO RMS Displacement 0.004577 0.001200 NO Predicted change in Energy=-7.800069D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.367927 0.136648 2.683132 2 48 0 -1.894247 0.195994 -2.886067 3 48 0 2.333401 1.524207 -2.193642 4 48 0 1.315364 -2.837965 -1.936540 5 48 0 -3.856060 -1.304113 0.296825 6 48 0 -2.887613 2.805148 0.077806 7 48 0 0.784685 3.912127 0.714073 8 48 0 3.809237 1.074427 1.578984 9 48 0 2.969471 -2.707385 1.768735 10 48 0 -1.049961 -3.924422 1.176306 11 48 0 -0.938999 4.378135 -2.174503 12 48 0 -2.882337 -3.856123 -1.697670 13 48 0 5.103092 -1.320235 -0.445901 14 16 0 -1.235280 -0.199066 5.491419 15 6 0 -3.144335 -0.470619 5.259712 16 6 0 -2.940924 0.708760 5.772794 17 6 0 -3.470508 1.994164 6.236073 18 6 0 -4.053821 -1.467188 4.666593 19 8 0 -3.332563 -2.466836 4.077218 20 8 0 -2.454649 2.895540 6.452552 21 1 0 -3.863534 -3.089783 3.512973 22 1 0 -2.798423 3.769383 6.749258 23 8 0 -5.287616 -1.369223 4.691861 24 8 0 -4.674438 2.228306 6.408311 25 34 0 -1.610749 5.156718 0.442412 26 34 0 1.722511 4.137873 -1.892634 27 34 0 1.543124 2.129616 2.577848 28 34 0 -2.964006 2.667964 -2.689807 29 34 0 0.724300 -0.462546 -3.106373 30 34 0 4.755048 1.282524 -1.028110 31 34 0 5.114755 -1.168835 2.354718 32 34 0 3.643938 -3.563362 -0.786750 33 34 0 0.509109 -2.496070 2.808968 34 34 0 -0.419799 -4.844529 -1.362346 35 34 0 -3.767736 -3.923073 1.018115 36 34 0 -2.929854 0.726543 1.773616 37 34 0 -3.956894 -1.517522 -2.450974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.774873 0.000000 3 Cd 5.745035 4.485154 0.000000 4 Cd 5.746578 4.517534 4.486764 0.000000 5 Cd 4.465123 4.028628 7.246465 5.838172 0.000000 6 Cd 4.500826 4.071733 5.836033 7.318971 4.227516 7 Cd 4.411343 5.826433 4.068844 7.271252 6.994267 8 Cd 4.421230 7.296441 4.075917 5.821093 8.127617 9 Cd 4.479160 7.331613 5.831928 4.059825 7.122048 10 Cd 4.384972 5.847523 7.245084 4.057703 3.938742 11 Cd 6.474021 4.348462 4.342104 7.563787 6.848697 12 Cd 6.438626 4.336850 7.509851 4.326014 3.382144 13 Cd 6.468803 7.564134 4.337815 4.344237 8.989901 14 S 2.958290 8.412644 8.646694 8.285176 5.922281 15 C 3.836141 8.268060 9.462421 8.790864 5.082470 16 C 4.061235 8.736953 9.588929 9.493633 5.905537 17 C 5.069493 9.430348 10.245308 10.632293 6.804553 18 C 4.482434 8.029484 9.839099 8.620240 4.377279 19 O 4.184575 7.592547 9.346404 7.609615 3.989655 20 O 5.116094 9.737115 9.978109 10.838032 7.582480 21 H 4.828846 7.458025 9.605018 7.522073 3.678624 22 H 5.969711 10.316304 10.552341 11.662906 8.276041 23 O 5.523222 8.449252 10.670614 9.470599 4.622762 24 O 6.066137 9.911873 11.117516 11.453443 7.106194 25 Se 5.636181 5.980629 5.974968 8.839486 6.841415 26 Se 6.427859 5.441163 2.700934 6.987848 8.095023 27 Se 2.763173 6.738604 4.874236 6.716282 6.792993 28 Se 6.481949 2.700655 5.442139 7.013963 5.049072 29 Se 5.922024 2.709059 2.714677 2.713021 5.767989 30 Se 6.428937 6.988968 2.698379 5.443813 9.088307 31 Se 5.645525 8.857466 5.972938 5.969611 9.204822 32 Se 6.467242 7.015083 5.438769 2.696381 7.907484 33 Se 2.777810 6.742163 6.672090 4.825638 5.175550 34 Se 6.417220 5.468327 6.987987 2.714182 5.205313 35 Se 5.550884 5.976564 8.787043 5.978742 2.717905 36 Se 2.781845 4.802771 6.639071 6.670296 2.676254 37 Se 6.478890 2.716608 6.991863 5.459388 2.757918 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.887931 0.000000 8 Cd 7.077905 4.236570 0.000000 9 Cd 8.219045 7.050073 3.878570 0.000000 10 Cd 7.061924 8.061704 6.983011 4.241225 0.000000 11 Cd 3.368127 3.395898 6.895571 9.001658 8.953919 12 Cd 6.893828 8.922402 8.934425 6.897770 3.409106 13 Cd 9.008020 6.882717 3.392437 3.373594 6.875566 14 S 6.408019 6.618550 6.509691 6.150607 5.703754 15 C 6.135854 7.436968 8.017923 7.387061 5.743637 16 C 6.068820 7.052119 7.955276 7.914247 6.794837 17 C 6.238727 7.230335 8.690747 9.139749 8.154137 18 C 6.377293 8.244427 8.821610 7.698201 5.219509 19 O 6.632277 8.303833 8.353863 6.715847 3.968642 20 O 6.390071 6.667599 8.142750 9.096812 8.736349 21 H 6.892242 8.858133 8.941609 7.062475 3.751377 22 H 6.741363 7.020149 8.812247 10.001137 9.659687 23 O 6.668950 8.977098 9.920391 8.860860 6.070082 24 O 6.603089 8.066079 9.829882 10.213523 8.852501 25 Se 2.700593 2.713100 6.879909 9.196829 9.127989 26 Se 5.187681 2.779460 5.078510 7.862448 9.061213 27 Se 5.132054 2.688165 2.691918 5.107418 6.733482 28 Se 2.772064 5.214118 8.163257 9.164012 7.878448 29 Se 5.819170 5.808374 5.816501 5.817798 5.785665 30 Se 7.870941 5.070877 2.781151 5.189412 8.103694 31 Se 9.220345 6.874401 2.708942 2.704210 6.854607 32 Se 9.163326 8.143140 5.208944 2.778147 5.100651 33 Se 6.862935 6.747556 5.015192 2.679575 2.671418 34 Se 8.165887 9.079720 7.846668 5.085096 2.772806 35 Se 6.850384 9.066826 9.093959 6.887038 2.722376 36 Se 2.682938 5.006833 6.750870 6.825974 5.051954 37 Se 5.120896 7.872813 9.125325 8.197332 5.234557 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.473897 0.000000 13 Cd 8.483298 8.471407 0.000000 14 S 8.933359 8.232245 8.756926 0.000000 15 C 9.145571 7.741798 10.064588 1.942144 0.000000 16 C 8.979507 8.754965 10.367988 1.952573 1.302138 17 C 9.101080 9.875023 11.364007 3.218853 2.671109 18 C 9.522106 6.898059 10.488482 3.198850 1.473806 19 O 9.574278 5.956690 9.640207 3.397254 2.327789 20 O 8.883769 10.592165 11.067108 3.462257 3.637246 21 H 9.832094 5.357314 9.960139 4.379293 3.229298 22 H 9.135729 11.380069 11.836743 4.446816 4.507329 23 O 9.954374 7.266095 11.591628 4.293016 2.392404 24 O 9.604164 10.292658 12.456824 4.308205 3.308276 25 Se 2.811705 9.350304 9.371003 7.370066 7.564733 26 Se 2.687156 9.227492 6.581209 9.059901 9.802063 27 Se 5.813915 8.584511 5.806713 4.650934 5.993821 28 Se 2.700163 6.599599 9.274639 8.839729 8.548571 29 Se 5.202608 5.148654 5.194955 8.822210 9.217254 30 Se 6.581732 9.229499 2.689694 8.976825 10.247461 31 Se 9.377135 9.359319 2.804733 7.148586 8.782885 32 Se 9.273432 6.596041 2.697578 8.633693 9.602365 33 Se 8.613169 5.801847 5.751647 3.938865 4.843166 34 Se 9.272901 2.674600 6.615349 8.319821 8.390819 35 Se 9.332985 2.857254 9.360006 6.347598 5.504471 36 Se 5.734568 5.749165 8.581595 4.189318 3.692162 37 Se 6.628944 2.681640 9.281304 8.498654 7.823742 16 17 18 19 20 16 C 0.000000 17 C 1.465384 0.000000 18 C 2.682717 3.845059 0.000000 19 O 3.621156 4.957842 1.366335 0.000000 20 O 2.341055 1.375249 4.977991 5.930262 0.000000 21 H 4.515189 5.780680 1.999965 0.994166 6.815436 22 H 3.215774 1.966332 5.773664 6.805551 0.984793 23 O 3.315629 4.122966 1.237937 2.324817 5.414235 24 O 2.391228 1.238521 4.132242 5.411005 2.318323 25 Se 7.068711 6.857621 8.227299 8.619457 6.476641 26 Se 9.605479 9.881236 10.382975 10.237924 9.414573 27 Se 5.686228 6.207855 6.973209 6.866426 5.619800 28 Se 8.686463 8.965595 8.509042 8.502625 9.159365 29 Se 9.677057 10.531531 9.179256 8.489953 10.618639 30 Se 10.286373 10.997025 10.843741 10.272854 10.513889 31 Se 8.950004 9.938623 9.460262 8.718314 9.518785 32 Se 10.229323 11.437722 9.663766 8.575087 11.459392 33 Se 5.563984 6.909747 5.032861 4.045708 7.150456 34 Se 9.386443 10.668201 7.807730 6.612600 11.185790 35 Se 6.689130 7.894879 4.407335 3.415862 8.817640 36 Se 3.999233 4.670406 3.800667 3.958083 5.179074 37 Se 8.580145 9.382606 7.118405 6.626333 10.050106 21 22 23 24 25 21 H 0.000000 22 H 7.658731 0.000000 23 O 2.525493 6.069122 0.000000 24 O 6.109224 2.451652 4.032915 0.000000 25 Se 9.083400 6.565940 8.611915 7.318042 0.000000 26 Se 10.614306 9.759965 11.082670 10.652375 4.195367 27 Se 7.572881 6.240074 7.960524 7.303442 4.865218 28 Se 8.510891 9.504551 8.728520 9.267936 4.223269 29 Se 8.471501 11.289475 9.888258 11.265712 7.044321 30 Se 10.677942 11.123257 11.857695 12.046164 7.595735 31 Se 9.254257 10.310983 10.663570 11.126567 9.428783 32 Se 8.664527 12.331447 10.705236 12.430112 10.254871 33 Se 4.468571 8.106883 6.198152 7.883156 8.286106 34 Se 6.221510 12.068780 8.510395 11.336228 10.232324 35 Se 2.632083 9.641548 4.725314 8.228959 9.350221 36 Se 4.296680 5.833795 4.297375 5.174869 4.810260 37 Se 6.168418 10.674160 7.267249 9.645363 7.643400 26 27 28 29 30 26 Se 0.000000 27 Se 4.904129 0.000000 28 Se 4.975898 6.953577 0.000000 29 Se 4.861424 6.300805 4.855638 0.000000 30 Se 4.254022 4.902750 8.016513 4.859153 0.000000 31 Se 7.596609 4.866839 10.268137 7.042616 4.193098 32 Se 8.013981 6.938584 9.279869 4.849742 4.977492 33 Se 8.221107 4.745480 8.304595 6.258816 6.857765 34 Se 9.249554 8.247236 8.041933 4.853078 8.026925 35 Se 10.178120 8.202015 7.605027 7.011779 10.194269 36 Se 6.835427 4.756357 4.867487 6.211366 8.198567 37 Se 8.034357 8.297040 4.308267 4.843150 9.260817 31 32 33 34 35 31 Se 0.000000 32 Se 4.214959 0.000000 33 Se 4.814548 4.888297 0.000000 34 Se 7.613053 4.299611 4.876268 0.000000 35 Se 9.395264 7.636743 4.851278 4.210032 0.000000 36 Se 8.285280 8.256724 4.825313 6.868149 4.784533 37 Se 10.271859 8.045356 6.969199 4.976457 4.225759 36 37 36 Se 0.000000 37 Se 4.892628 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.557119 0.022178 2.501908 2 48 0 -1.578739 0.655430 -3.146494 3 48 0 2.585833 1.821630 -1.957829 4 48 0 1.496283 -2.522712 -2.223581 5 48 0 -3.835154 -1.106414 -0.312003 6 48 0 -2.801450 2.983597 -0.037858 7 48 0 0.812383 3.946688 1.024535 8 48 0 3.713033 0.975922 1.866737 9 48 0 2.814057 -2.788093 1.607245 10 48 0 -1.150743 -3.857742 0.546961 11 48 0 -0.640474 4.727593 -1.943885 12 48 0 -2.717957 -3.471729 -2.455843 13 48 0 5.153675 -1.236529 -0.263577 14 16 0 -1.675990 -0.567348 5.176242 15 6 0 -3.559835 -0.775260 4.752189 16 6 0 -3.388867 0.344048 5.395216 17 6 0 -3.942177 1.588956 5.935034 18 6 0 -4.424638 -1.690180 3.985938 19 8 0 -3.665716 -2.642459 3.366203 20 8 0 -2.938920 2.443628 6.327874 21 1 0 -4.151615 -3.196303 2.698726 22 1 0 -3.297258 3.291380 6.678199 23 8 0 -5.654481 -1.569491 3.912395 24 8 0 -5.153766 1.830208 6.023255 25 34 0 -1.533977 5.261394 0.668086 26 34 0 1.982094 4.405693 -1.454677 27 34 0 1.379623 1.975728 2.762287 28 34 0 -2.631826 3.118251 -2.801449 29 34 0 1.040873 -0.032863 -3.200176 30 34 0 4.890519 1.417237 -0.613903 31 34 0 4.916805 -1.358907 2.528455 32 34 0 3.703840 -3.404943 -0.951248 33 34 0 0.273300 -2.627955 2.443326 34 34 0 -0.307362 -4.539121 -2.005074 35 34 0 -3.843287 -3.784443 0.151789 36 34 0 -3.020190 0.751033 1.433865 37 34 0 -3.692563 -1.049027 -3.065635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148678 0.0144101 0.0118251 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4075.2109798890 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14588 LenP2D= 38403. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39855557 A.U. after 10 cycles Convg = 0.5121D-08 -V/T = 2.1787 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14588 LenP2D= 38403. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000186607 0.000042356 -0.000064993 2 48 0.000049799 0.000014219 0.000035926 3 48 0.000044731 -0.000013828 -0.000007014 4 48 -0.000055825 0.000077287 -0.000027079 5 48 -0.000052484 0.000080839 -0.000059276 6 48 0.000022731 0.000070176 0.000140133 7 48 0.000007104 0.000042372 -0.000048340 8 48 0.000014968 0.000018043 -0.000016308 9 48 -0.000089274 -0.000094447 -0.000069142 10 48 -0.000116842 -0.000000138 0.000095745 11 48 -0.000092594 -0.000031781 0.000136222 12 48 0.000042853 -0.000056218 -0.000001261 13 48 -0.000014260 -0.000024311 0.000008463 14 16 0.000218949 -0.000077169 0.000059313 15 6 -0.000401808 0.000186734 0.000091400 16 6 0.000206934 0.000171788 -0.000098811 17 6 -0.000352954 -0.000052278 0.000116480 18 6 0.000207315 -0.000109500 -0.000171870 19 8 0.000066236 -0.000009321 -0.000035937 20 8 0.000116036 -0.000151263 -0.000078567 21 1 -0.000117387 -0.000044495 0.000074507 22 1 -0.000054385 0.000097914 0.000013980 23 8 -0.000084621 -0.000051701 0.000043399 24 8 0.000210445 -0.000079831 -0.000063222 25 34 0.000020929 -0.000005242 -0.000179976 26 34 -0.000033084 -0.000005786 0.000022678 27 34 -0.000095633 0.000009629 0.000045065 28 34 0.000029560 0.000031301 -0.000010777 29 34 -0.000017568 -0.000044725 -0.000022299 30 34 -0.000053487 0.000008903 -0.000012013 31 34 0.000086877 0.000013619 0.000019993 32 34 0.000093596 0.000000858 0.000044569 33 34 -0.000039583 0.000044773 0.000065763 34 34 0.000112314 -0.000074686 -0.000032443 35 34 -0.000001125 0.000013264 0.000093247 36 34 0.000045767 -0.000075485 0.000047603 37 34 -0.000110835 0.000078127 -0.000155162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401808 RMS 0.000097610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000305027 RMS 0.000065581 Search for a local minimum. Step number 35 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 DE= -7.68D-06 DEPred=-7.80D-06 R= 9.84D-01 SS= 1.41D+00 RLast= 2.52D-02 DXNew= 1.6501D+00 7.5658D-02 Trust test= 9.84D-01 RLast= 2.52D-02 DXMaxT set to 9.81D-01 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00208 0.00257 0.00633 0.00684 0.00966 Eigenvalues --- 0.01023 0.01151 0.01239 0.01381 0.01624 Eigenvalues --- 0.01718 0.01809 0.01854 0.01934 0.02000 Eigenvalues --- 0.02072 0.02173 0.02395 0.02716 0.02768 Eigenvalues --- 0.03088 0.03418 0.03947 0.04364 0.04732 Eigenvalues --- 0.04810 0.04931 0.05016 0.05981 0.06594 Eigenvalues --- 0.06986 0.07076 0.07280 0.07438 0.07586 Eigenvalues --- 0.07702 0.07838 0.07931 0.08055 0.08260 Eigenvalues --- 0.08436 0.08559 0.08823 0.08976 0.09013 Eigenvalues --- 0.09051 0.09094 0.09142 0.09255 0.09398 Eigenvalues --- 0.09483 0.09494 0.09593 0.09742 0.09842 Eigenvalues --- 0.09948 0.10038 0.10207 0.10420 0.10673 Eigenvalues --- 0.10843 0.11024 0.11031 0.11068 0.11318 Eigenvalues --- 0.11432 0.11759 0.11856 0.12141 0.12289 Eigenvalues --- 0.12810 0.13126 0.13417 0.14117 0.14245 Eigenvalues --- 0.14875 0.15276 0.15891 0.16235 0.17258 Eigenvalues --- 0.17793 0.18234 0.18268 0.18456 0.18675 Eigenvalues --- 0.19151 0.19936 0.20856 0.22426 0.24434 Eigenvalues --- 0.24927 0.25104 0.25950 0.30211 0.32237 Eigenvalues --- 0.33586 0.38053 0.43233 0.47230 0.50074 Eigenvalues --- 0.54717 0.58602 0.77506 0.81409 0.84262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.70706014D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11552 0.06722 -0.24360 -0.00893 0.06980 Iteration 1 RMS(Cart)= 0.00186507 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.59036 -0.00004 0.00013 0.00095 0.00108 5.59144 R2 5.22164 -0.00004 -0.00033 -0.00124 -0.00157 5.22007 R3 5.24930 -0.00008 -0.00103 -0.00058 -0.00161 5.24769 R4 5.25692 0.00001 -0.00025 0.00029 0.00004 5.25696 R5 5.10350 0.00000 -0.00011 -0.00003 -0.00014 5.10336 R6 5.11938 -0.00001 -0.00008 -0.00014 -0.00021 5.11917 R7 5.13365 0.00001 -0.00021 0.00043 0.00022 5.13387 R8 5.10403 0.00002 -0.00007 0.00016 0.00009 5.10412 R9 5.13000 -0.00001 0.00010 0.00004 0.00014 5.13013 R10 5.09920 -0.00004 -0.00015 -0.00011 -0.00026 5.09894 R11 5.12687 -0.00001 -0.00007 -0.00010 -0.00017 5.12669 R12 5.09542 0.00008 0.00011 0.00036 0.00047 5.09589 R13 5.12906 0.00002 -0.00002 -0.00006 -0.00008 5.12898 R14 5.13610 0.00003 -0.00052 0.00089 0.00037 5.13647 R15 5.05739 0.00000 -0.00068 0.00001 -0.00067 5.05672 R16 5.21171 0.00006 -0.00004 -0.00018 -0.00022 5.21149 R17 5.10338 -0.00003 0.00043 0.00061 0.00104 5.10442 R18 5.23844 0.00000 0.00050 0.00051 0.00102 5.23946 R19 5.07002 0.00002 0.00016 -0.00020 -0.00005 5.06997 R20 5.12702 -0.00002 0.00008 0.00048 0.00056 5.12758 R21 5.25242 -0.00011 0.00015 -0.00054 -0.00039 5.25203 R22 5.07990 0.00003 0.00061 0.00075 0.00136 5.08126 R23 5.08699 0.00004 0.00038 0.00055 0.00093 5.08792 R24 5.25561 -0.00001 0.00004 -0.00044 -0.00040 5.25521 R25 5.11916 0.00005 0.00014 0.00057 0.00071 5.11987 R26 5.11022 0.00009 0.00058 0.00150 0.00208 5.11230 R27 5.24994 -0.00003 -0.00012 -0.00048 -0.00060 5.24934 R28 5.06366 -0.00001 -0.00041 -0.00008 -0.00050 5.06317 R29 5.04825 0.00002 0.00001 -0.00004 -0.00003 5.04822 R30 5.23984 0.00012 0.00048 0.00146 0.00194 5.24178 R31 5.14454 -0.00002 0.00015 0.00028 0.00043 5.14498 R32 5.07799 0.00002 -0.00015 0.00049 0.00034 5.07833 R33 5.10257 -0.00007 -0.00044 -0.00027 -0.00071 5.10186 R34 5.05426 0.00007 -0.00007 -0.00012 -0.00020 5.05406 R35 5.06756 0.00013 -0.00004 0.00103 0.00098 5.06855 R36 5.08279 0.00002 0.00000 0.00054 0.00054 5.08333 R37 5.09768 -0.00002 -0.00021 -0.00003 -0.00024 5.09744 R38 3.67012 0.00023 0.00052 0.00026 0.00078 3.67090 R39 2.46068 -0.00004 -0.00047 0.00029 -0.00019 2.46050 R40 2.78509 0.00014 -0.00022 -0.00011 -0.00033 2.78476 R41 2.76917 -0.00014 0.00077 -0.00069 0.00008 2.76925 R42 2.59884 0.00000 0.00003 -0.00040 -0.00037 2.59848 R43 2.34047 -0.00023 0.00003 -0.00030 -0.00027 2.34020 R44 2.58200 0.00000 0.00047 -0.00041 0.00005 2.58205 R45 2.33936 0.00008 -0.00005 -0.00011 -0.00017 2.33920 R46 1.87870 0.00005 -0.00053 0.00018 -0.00035 1.87835 R47 1.86099 0.00011 -0.00029 0.00016 -0.00013 1.86086 A1 1.89737 0.00008 -0.00055 0.00174 0.00119 1.89856 A2 1.51278 -0.00009 -0.00006 -0.00070 -0.00077 1.51201 A3 1.63526 -0.00004 0.00002 -0.00102 -0.00099 1.63427 A4 2.05664 0.00010 0.00033 0.00143 0.00177 2.05841 A5 2.06183 -0.00006 -0.00008 0.00001 -0.00005 2.06178 A6 2.10198 -0.00002 -0.00006 -0.00153 -0.00159 2.10039 A7 2.22849 0.00002 0.00016 0.00066 0.00082 2.22931 A8 1.83895 -0.00004 -0.00016 -0.00012 -0.00028 1.83867 A9 2.20632 0.00003 0.00003 -0.00040 -0.00037 2.20595 A10 2.22890 0.00000 -0.00001 -0.00015 -0.00016 2.22874 A11 1.81472 0.00000 0.00000 0.00015 0.00016 1.81488 A12 2.22891 0.00000 0.00005 0.00002 0.00007 2.22899 A13 2.22378 0.00002 0.00017 0.00022 0.00039 2.22418 A14 2.21334 -0.00001 0.00006 0.00015 0.00021 2.21355 A15 1.83692 -0.00001 -0.00020 -0.00036 -0.00055 1.83636 A16 2.18151 -0.00012 0.00011 -0.00238 -0.00228 2.17924 A17 1.76301 0.00007 0.00021 0.00034 0.00055 1.76356 A18 2.24101 0.00004 0.00014 0.00149 0.00164 2.24265 A19 1.76289 -0.00010 -0.00018 -0.00058 -0.00077 1.76212 A20 2.21022 0.00014 0.00032 0.00119 0.00150 2.21172 A21 2.20468 -0.00004 -0.00029 -0.00125 -0.00154 2.20314 A22 1.73832 -0.00006 -0.00001 -0.00028 -0.00029 1.73804 A23 2.24300 0.00007 0.00001 -0.00011 -0.00010 2.24290 A24 2.22546 -0.00001 -0.00013 0.00018 0.00004 2.22550 A25 2.22030 -0.00001 -0.00014 -0.00007 -0.00021 2.22009 A26 2.24470 0.00001 0.00004 -0.00022 -0.00018 2.24452 A27 1.73808 -0.00001 -0.00008 0.00007 0.00000 1.73808 A28 1.75384 -0.00002 -0.00018 -0.00046 -0.00064 1.75320 A29 2.21358 -0.00002 0.00004 -0.00067 -0.00063 2.21295 A30 2.21969 0.00003 0.00012 0.00103 0.00114 2.22084 A31 2.21973 -0.00006 -0.00015 -0.00087 -0.00102 2.21871 A32 2.23683 -0.00001 0.00008 0.00131 0.00139 2.23822 A33 1.74553 0.00006 -0.00012 -0.00008 -0.00019 1.74534 A34 2.35490 -0.00005 0.00026 -0.00068 -0.00043 2.35447 A35 2.38392 0.00006 0.00049 0.00039 0.00089 2.38480 A36 2.35649 0.00000 0.00027 -0.00061 -0.00035 2.35614 A37 1.76278 -0.00004 0.00039 0.00026 0.00065 1.76344 A38 1.23746 0.00011 -0.00039 -0.00044 -0.00084 1.23662 A39 2.41757 -0.00020 0.00003 -0.00036 -0.00033 2.41723 A40 2.62078 0.00009 0.00039 0.00068 0.00107 2.62184 A41 2.61118 -0.00031 -0.00094 -0.00122 -0.00217 2.60902 A42 1.93664 -0.00011 -0.00006 -0.00062 -0.00068 1.93596 A43 2.16651 0.00000 0.00009 -0.00004 0.00005 2.16655 A44 2.18003 0.00011 -0.00003 0.00066 0.00064 2.18067 A45 1.92044 0.00020 0.00053 0.00021 0.00074 1.92118 A46 2.15713 -0.00006 -0.00020 -0.00013 -0.00032 2.15681 A47 2.20535 -0.00013 -0.00035 -0.00010 -0.00045 2.20490 A48 2.00570 -0.00017 -0.00028 -0.00070 -0.00097 2.00473 A49 1.95105 -0.00003 0.00081 -0.00035 0.00046 1.95150 A50 1.60232 -0.00006 -0.00006 0.00002 -0.00003 1.60229 A51 1.67321 0.00003 0.00007 0.00031 0.00038 1.67359 A52 1.87428 0.00003 -0.00013 0.00056 0.00043 1.87472 A53 1.34020 -0.00005 0.00014 -0.00030 -0.00016 1.34004 A54 1.88552 0.00004 0.00012 0.00038 0.00050 1.88602 A55 1.88981 -0.00007 -0.00018 -0.00070 -0.00088 1.88893 A56 1.81334 0.00000 -0.00001 -0.00018 -0.00018 1.81316 A57 1.67794 0.00003 0.00005 0.00048 0.00053 1.67847 A58 1.87185 0.00003 -0.00021 0.00005 -0.00015 1.87170 A59 1.32581 -0.00005 0.00019 -0.00032 -0.00014 1.32567 A60 1.94732 -0.00002 -0.00017 -0.00047 -0.00064 1.94668 A61 1.96964 0.00002 -0.00003 0.00009 0.00006 1.96971 A62 1.94623 -0.00001 -0.00018 -0.00036 -0.00054 1.94569 A63 1.67740 0.00001 0.00012 0.00042 0.00054 1.67795 A64 1.87161 0.00001 -0.00015 0.00040 0.00025 1.87186 A65 1.33737 0.00001 0.00026 -0.00009 0.00017 1.33754 A66 1.59757 0.00001 0.00007 0.00050 0.00057 1.59813 A67 1.67066 -0.00002 -0.00007 -0.00026 -0.00033 1.67032 A68 1.87266 -0.00002 -0.00027 0.00013 -0.00013 1.87253 A69 1.32729 0.00002 0.00029 0.00020 0.00049 1.32778 A70 1.92523 -0.00004 -0.00009 -0.00061 -0.00071 1.92452 A71 1.87005 -0.00001 0.00007 -0.00031 -0.00025 1.86980 A72 1.83014 0.00003 -0.00005 -0.00007 -0.00011 1.83003 A73 1.66459 0.00003 0.00004 0.00049 0.00053 1.66512 A74 1.86385 -0.00003 -0.00038 -0.00035 -0.00072 1.86313 A75 1.35196 0.00000 0.00007 0.00028 0.00035 1.35231 A76 1.61916 0.00003 -0.00025 -0.00009 -0.00034 1.61882 A77 1.91584 0.00006 -0.00014 0.00260 0.00246 1.91830 A78 1.93525 0.00000 0.00007 0.00040 0.00047 1.93572 A79 1.81782 -0.00002 0.00009 -0.00063 -0.00054 1.81728 A80 1.65390 -0.00005 -0.00028 -0.00136 -0.00163 1.65226 A81 1.86587 -0.00008 -0.00032 -0.00036 -0.00067 1.86520 A82 1.34175 -0.00002 -0.00031 -0.00002 -0.00033 1.34142 D1 2.44798 0.00015 0.00052 -0.00142 -0.00090 2.44708 D2 -1.77039 0.00024 0.00080 0.00005 0.00085 -1.76954 D3 0.32946 0.00021 0.00074 -0.00149 -0.00075 0.32871 D4 -2.22968 -0.00003 0.00003 0.00059 0.00062 -2.22906 D5 2.09991 -0.00001 0.00007 0.00095 0.00101 2.10092 D6 2.37287 -0.00001 0.00027 -0.00012 0.00015 2.37303 D7 0.41927 0.00001 0.00031 0.00024 0.00055 0.41982 D8 -0.39769 -0.00006 -0.00032 0.00046 0.00014 -0.39756 D9 -2.35129 -0.00005 -0.00029 0.00082 0.00053 -2.35076 D10 -2.33655 -0.00009 0.00016 -0.00242 -0.00226 -2.33881 D11 1.96397 -0.00009 0.00023 -0.00187 -0.00165 1.96232 D12 -0.42657 -0.00003 -0.00045 -0.00065 -0.00110 -0.42767 D13 -2.40924 -0.00004 -0.00038 -0.00010 -0.00049 -2.40972 D14 2.33512 0.00002 0.00017 -0.00089 -0.00072 2.33439 D15 0.35245 0.00001 0.00024 -0.00033 -0.00011 0.35234 D16 -1.91225 0.00006 -0.00049 0.00043 -0.00007 -1.91232 D17 2.37195 0.00006 -0.00057 -0.00056 -0.00113 2.37083 D18 2.38965 0.00002 0.00016 -0.00099 -0.00085 2.38881 D19 0.39067 0.00001 0.00008 -0.00198 -0.00190 0.38877 D20 -0.37093 -0.00007 -0.00056 -0.00106 -0.00161 -0.37254 D21 -2.36991 -0.00007 -0.00063 -0.00204 -0.00267 -2.37258 D22 -1.57234 0.00005 -0.00008 0.00032 0.00024 -1.57210 D23 -0.22545 0.00001 0.00012 0.00012 0.00025 -0.22520 D24 1.42836 0.00006 0.00013 0.00131 0.00145 1.42981 D25 2.77525 0.00002 0.00033 0.00112 0.00145 2.77670 D26 0.37697 -0.00004 0.00022 -0.00021 0.00000 0.37697 D27 2.58442 -0.00005 -0.00018 -0.00101 -0.00119 2.58323 D28 -2.59556 -0.00005 -0.00002 -0.00146 -0.00148 -2.59705 D29 -0.38811 -0.00006 -0.00042 -0.00225 -0.00267 -0.39078 D30 -1.41328 0.00000 -0.00041 0.00077 0.00036 -1.41291 D31 -2.76962 0.00003 0.00000 0.00120 0.00120 -2.76842 D32 1.58978 0.00001 -0.00019 0.00186 0.00168 1.59145 D33 0.23343 0.00005 0.00022 0.00229 0.00251 0.23594 D34 1.56235 -0.00001 0.00033 0.00083 0.00116 1.56351 D35 0.20167 0.00003 0.00017 0.00103 0.00120 0.20287 D36 -1.43127 0.00001 0.00000 0.00068 0.00068 -1.43059 D37 -2.79195 0.00004 -0.00016 0.00088 0.00072 -2.79123 D38 -0.36295 0.00002 -0.00037 -0.00035 -0.00072 -0.36367 D39 -2.58315 0.00001 -0.00006 0.00019 0.00013 -2.58302 D40 2.59680 0.00000 0.00003 -0.00016 -0.00013 2.59668 D41 0.37661 0.00000 0.00034 0.00038 0.00072 0.37733 D42 1.43076 -0.00002 0.00005 -0.00033 -0.00029 1.43047 D43 2.78960 -0.00001 0.00035 -0.00029 0.00006 2.78966 D44 -1.56286 -0.00001 -0.00028 -0.00046 -0.00074 -1.56361 D45 -0.20402 0.00000 0.00003 -0.00042 -0.00040 -0.20442 D46 -2.60620 0.00001 0.00007 0.00023 0.00030 -2.60590 D47 -0.39816 -0.00001 -0.00032 -0.00063 -0.00094 -0.39910 D48 0.36875 0.00002 0.00040 0.00033 0.00073 0.36948 D49 2.57678 -0.00001 0.00001 -0.00052 -0.00051 2.57627 D50 1.58775 0.00002 0.00019 0.00091 0.00110 1.58886 D51 0.24143 0.00001 -0.00009 0.00078 0.00069 0.24212 D52 -1.41576 0.00002 -0.00010 0.00080 0.00070 -1.41506 D53 -2.76208 0.00001 -0.00038 0.00066 0.00029 -2.76179 D54 -1.56904 0.00001 -0.00026 0.00064 0.00038 -1.56867 D55 -0.19897 0.00002 -0.00019 0.00106 0.00087 -0.19810 D56 1.43556 0.00002 0.00003 0.00076 0.00079 1.43636 D57 2.80564 0.00003 0.00010 0.00118 0.00129 2.80693 D58 -1.05316 -0.00002 -0.00035 0.00107 0.00072 -1.05243 D59 1.65773 -0.00001 0.00065 0.00052 0.00116 1.65889 D60 0.83928 0.00005 0.00080 0.00046 0.00126 0.84055 D61 2.91217 0.00006 0.00087 0.00185 0.00271 2.91488 D62 -1.75201 0.00004 -0.00047 0.00188 0.00140 -1.75060 D63 0.32088 0.00006 -0.00041 0.00326 0.00285 0.32373 D64 -2.24383 0.00002 -0.00037 -0.00047 -0.00084 -2.24467 D65 -0.38900 -0.00005 -0.00064 -0.00054 -0.00118 -0.39018 D66 0.44611 -0.00002 0.00065 -0.00243 -0.00178 0.44433 D67 2.30094 -0.00009 0.00038 -0.00250 -0.00212 2.29882 D68 -1.66837 -0.00011 -0.00008 -0.00022 -0.00029 -1.66866 D69 1.01437 -0.00013 -0.00051 -0.00200 -0.00251 1.01186 D70 2.23177 0.00003 -0.00004 -0.00034 -0.00038 2.23139 D71 0.37663 0.00001 0.00018 -0.00027 -0.00009 0.37654 D72 -0.45299 -0.00001 0.00018 0.00055 0.00072 -0.45227 D73 -2.30813 -0.00004 0.00040 0.00062 0.00101 -2.30712 D74 -0.82702 0.00005 0.00035 0.00291 0.00326 -0.82376 D75 -2.88660 -0.00001 0.00043 0.00001 0.00044 -2.88616 D76 1.74461 0.00003 -0.00011 0.00111 0.00101 1.74562 D77 -0.31497 -0.00003 -0.00003 -0.00179 -0.00181 -0.31678 D78 1.67079 0.00010 0.00003 0.00011 0.00014 1.67093 D79 -1.07795 0.00012 0.00038 0.00059 0.00097 -1.07698 D80 -2.24904 -0.00001 0.00003 -0.00004 0.00000 -2.24904 D81 -0.38980 0.00001 -0.00011 0.00047 0.00036 -0.38944 D82 0.50534 0.00000 -0.00027 -0.00060 -0.00086 0.50447 D83 2.36458 0.00002 -0.00041 -0.00010 -0.00051 2.36407 D84 0.88927 0.00004 0.00017 0.00046 0.00064 0.88991 D85 2.89387 -0.00002 0.00002 -0.00025 -0.00024 2.89363 D86 -1.75639 0.00006 0.00058 0.00118 0.00176 -1.75463 D87 0.24820 0.00000 0.00042 0.00047 0.00089 0.24909 D88 1.75056 0.00001 -0.00035 -0.00011 -0.00046 1.75010 D89 -0.25098 0.00000 -0.00041 -0.00016 -0.00057 -0.25155 D90 -0.88376 0.00002 0.00022 0.00052 0.00074 -0.88302 D91 -2.88530 0.00001 0.00016 0.00046 0.00063 -2.88467 D92 -0.50066 0.00000 0.00024 0.00008 0.00031 -0.50034 D93 -2.35613 -0.00001 0.00040 -0.00024 0.00017 -2.35597 D94 2.24576 0.00000 -0.00017 -0.00047 -0.00064 2.24511 D95 0.39028 -0.00001 -0.00001 -0.00078 -0.00079 0.38949 D96 1.06111 0.00001 -0.00043 0.00001 -0.00042 1.06069 D97 -1.67729 0.00002 0.00005 0.00052 0.00057 -1.67672 D98 1.67666 0.00000 0.00019 -0.00018 0.00001 1.67667 D99 -1.02890 0.00001 0.00021 -0.00027 -0.00006 -1.02895 D100 -2.23913 0.00002 0.00009 0.00013 0.00022 -2.23892 D101 -0.38143 0.00000 -0.00016 0.00033 0.00017 -0.38126 D102 0.46427 0.00000 0.00004 -0.00038 -0.00034 0.46393 D103 2.32197 -0.00002 -0.00021 -0.00018 -0.00039 2.32158 D104 0.86491 -0.00001 0.00009 0.00013 0.00022 0.86513 D105 2.87290 -0.00002 0.00010 -0.00056 -0.00046 2.87244 D106 -1.72839 0.00002 0.00019 0.00054 0.00073 -1.72766 D107 0.27960 0.00000 0.00020 -0.00015 0.00005 0.27966 D108 1.79144 -0.00001 -0.00039 0.00067 0.00028 1.79171 D109 -0.25467 0.00002 -0.00030 0.00155 0.00125 -0.25342 D110 -0.84186 0.00000 0.00020 -0.00037 -0.00017 -0.84203 D111 -2.88797 0.00004 0.00029 0.00050 0.00080 -2.88717 D112 -0.50113 -0.00003 0.00014 -0.00172 -0.00157 -0.50271 D113 -2.35189 0.00001 0.00053 -0.00127 -0.00074 -2.35263 D114 2.24136 -0.00004 -0.00028 -0.00049 -0.00076 2.24060 D115 0.39060 0.00000 0.00012 -0.00004 0.00008 0.39067 D116 1.08898 0.00005 -0.00031 0.00107 0.00075 1.08974 D117 -1.64789 0.00008 0.00018 0.00054 0.00072 -1.64717 D118 -0.01557 -0.00007 0.00033 -0.00116 -0.00083 -0.01639 D119 -1.62290 -0.00008 0.00019 -0.00127 -0.00108 -1.62398 D120 0.02584 0.00005 -0.00048 0.00059 0.00011 0.02595 D121 1.63444 0.00005 -0.00032 0.00099 0.00067 1.63511 D122 0.01824 -0.00003 -0.00003 -0.00090 -0.00093 0.01731 D123 1.62216 0.00001 0.00011 -0.00022 -0.00011 1.62205 D124 -0.03404 0.00000 0.00002 -0.00064 -0.00062 -0.03466 D125 -1.62305 0.00004 0.00033 0.00074 0.00107 -1.62198 D126 0.01144 0.00000 -0.00065 0.00062 -0.00003 0.01141 D127 1.62300 0.00001 -0.00041 0.00096 0.00054 1.62354 D128 -0.02823 -0.00001 0.00070 -0.00076 -0.00006 -0.02829 D129 -1.62926 0.00000 0.00062 -0.00051 0.00012 -1.62914 D130 -1.88638 0.00022 0.00031 0.00222 0.00253 -1.88385 D131 1.14713 0.00025 0.00051 0.00137 0.00188 1.14902 D132 3.07943 0.00004 0.00177 0.00297 0.00474 3.08417 D133 0.08193 0.00005 0.00160 0.00433 0.00593 0.08786 D134 -0.04310 0.00006 -0.00232 -0.00036 -0.00268 -0.04578 D135 3.12229 -0.00008 -0.00165 0.00017 -0.00148 3.12081 D136 2.89218 0.00009 -0.00206 -0.00220 -0.00426 2.88793 D137 -0.22561 -0.00006 -0.00138 -0.00167 -0.00306 -0.22866 D138 -2.93607 0.00007 -0.00181 -0.00195 -0.00377 -2.93984 D139 0.20674 -0.00001 -0.00156 -0.00222 -0.00378 0.20296 D140 3.12401 -0.00006 0.00000 -0.00080 -0.00081 3.12320 D141 -0.01882 0.00003 -0.00026 -0.00053 -0.00080 -0.01961 D142 -2.95574 -0.00016 -0.00018 -0.00063 -0.00081 -2.95654 D143 0.16124 -0.00001 -0.00087 -0.00117 -0.00205 0.15919 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008553 0.001800 NO RMS Displacement 0.001863 0.001200 NO Predicted change in Energy=-4.294992D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.364050 0.137243 2.684310 2 48 0 -1.894777 0.196937 -2.884591 3 48 0 2.332574 1.523616 -2.193916 4 48 0 1.314371 -2.837593 -1.935668 5 48 0 -3.855680 -1.302082 0.295542 6 48 0 -2.887056 2.806177 0.081391 7 48 0 0.786270 3.913663 0.714136 8 48 0 3.810935 1.074977 1.578649 9 48 0 2.968869 -2.708486 1.768757 10 48 0 -1.051531 -3.922473 1.179520 11 48 0 -0.940133 4.378508 -2.172570 12 48 0 -2.882214 -3.855004 -1.697137 13 48 0 5.102995 -1.321061 -0.446423 14 16 0 -1.234796 -0.199832 5.491987 15 6 0 -3.144119 -0.471492 5.259165 16 6 0 -2.939816 0.708658 5.769860 17 6 0 -3.471718 1.993321 6.232668 18 6 0 -4.052809 -1.468964 4.666771 19 8 0 -3.331705 -2.468131 4.076329 20 8 0 -2.456951 2.895658 6.449019 21 1 0 -3.863845 -3.091114 3.513552 22 1 0 -2.801257 3.769554 6.744732 23 8 0 -5.286555 -1.371548 4.692263 24 8 0 -4.675947 2.225531 6.404402 25 34 0 -1.609440 5.158453 0.442862 26 34 0 1.721763 4.137405 -1.893361 27 34 0 1.545049 2.130906 2.578579 28 34 0 -2.965056 2.668471 -2.686692 29 34 0 0.723163 -0.462932 -3.106757 30 34 0 4.754428 1.281808 -1.029157 31 34 0 5.115527 -1.169518 2.353686 32 34 0 3.643336 -3.563808 -0.786605 33 34 0 0.509865 -2.495565 2.811195 34 34 0 -0.420318 -4.843940 -1.359498 35 34 0 -3.769437 -3.920536 1.019649 36 34 0 -2.926275 0.725197 1.774322 37 34 0 -3.957899 -1.516824 -2.451986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.775755 0.000000 3 Cd 5.743770 4.484151 0.000000 4 Cd 5.745514 4.517462 4.485931 0.000000 5 Cd 4.468707 4.025599 7.244064 5.836567 0.000000 6 Cd 4.501550 4.073058 5.836653 7.319334 4.226332 7 Cd 4.412048 5.826912 4.069415 7.271850 6.994778 8 Cd 4.419539 7.297028 4.076649 5.821637 8.128576 9 Cd 4.477138 7.331452 5.832524 4.059162 7.121995 10 Cd 4.383870 5.847872 7.245145 4.059415 3.938416 11 Cd 6.473753 4.347856 4.342980 7.563797 6.845516 12 Cd 6.440206 4.336278 7.508020 4.324737 3.381688 13 Cd 6.466585 7.564245 4.338335 4.344122 8.989368 14 S 2.958863 8.411900 8.646936 8.284086 5.923430 15 C 3.837867 8.266101 9.461662 8.788753 5.082691 16 C 4.059767 8.732325 9.585613 9.489424 5.903392 17 C 5.068873 9.425399 10.242936 10.628550 6.801218 18 C 4.485197 8.028412 9.838581 8.618118 4.378853 19 O 4.187203 7.590900 9.345270 7.607012 3.991062 20 O 5.114893 9.732185 9.976090 10.834944 7.579099 21 H 4.833063 7.458200 9.605547 7.521449 3.681887 22 H 5.968307 10.310633 10.549875 11.659421 8.271961 23 O 5.526245 8.448256 10.670172 9.468420 4.624217 24 O 6.065681 9.906336 11.114995 11.448838 7.101764 25 Se 5.638052 5.980803 5.975292 8.839843 6.841477 26 Se 6.427050 5.439594 2.700984 6.987013 8.092415 27 Se 2.762342 6.739352 4.875008 6.716965 6.794523 28 Se 6.482284 2.700581 5.442279 7.013863 5.045019 29 Se 5.922727 2.708947 2.714749 2.712930 5.765901 30 Se 6.426405 6.987955 2.698242 5.442905 9.086544 31 Se 5.642934 8.857264 5.973147 5.969072 9.205221 32 Se 6.465614 7.015372 5.438796 2.696630 7.907066 33 Se 2.776960 6.743431 6.672872 4.826688 5.177924 34 Se 6.416208 5.469039 6.987163 2.714139 5.204386 35 Se 5.552776 5.975871 8.786372 5.979278 2.718101 36 Se 2.781864 4.800888 6.636255 6.666377 2.675901 37 Se 6.483303 2.716726 6.991490 5.459656 2.757802 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.888472 0.000000 8 Cd 7.078270 4.237229 0.000000 9 Cd 8.218916 7.051866 3.880697 0.000000 10 Cd 7.060437 8.062204 6.984081 4.240824 0.000000 11 Cd 3.367948 3.395530 6.896202 9.002213 8.952944 12 Cd 6.894528 8.923239 8.934972 6.896528 3.410440 13 Cd 9.008529 6.883556 3.392836 3.374384 6.876717 14 S 6.406293 6.620680 6.511432 6.150333 5.699914 15 C 6.133395 7.438739 8.019385 7.386185 5.738615 16 C 6.063089 7.050966 7.954438 7.911907 6.788536 17 C 6.232236 7.229963 8.691391 9.138636 8.147898 18 C 6.376638 8.246980 8.823072 7.696679 5.214240 19 O 6.631408 8.305983 8.355197 6.714156 3.963055 20 O 6.382764 6.666611 8.143818 9.096747 8.730965 21 H 6.892886 8.861557 8.944407 7.062344 3.748063 22 H 6.733169 7.018490 8.813071 10.000984 9.654036 23 O 6.668667 8.979875 9.921915 8.859251 6.064818 24 O 6.596798 8.066271 9.830505 10.211609 8.844984 25 Se 2.701141 2.713397 6.880789 9.198241 9.127823 26 Se 5.187777 2.779253 5.079168 7.863371 9.060651 27 Se 5.131811 2.688886 2.692412 5.109090 6.733721 28 Se 2.772604 5.214267 8.163725 9.163742 7.877164 29 Se 5.821086 5.810145 5.818292 5.818620 5.787066 30 Se 7.870788 5.070701 2.780937 5.190279 8.103824 31 Se 9.220131 6.875268 2.709318 2.705311 6.854929 32 Se 9.163850 8.144176 5.209687 2.777832 5.102555 33 Se 6.862898 6.749241 5.016473 2.679313 2.671402 34 Se 8.166104 9.080276 7.846642 5.082591 2.773831 35 Se 6.848912 9.067661 9.095585 6.887307 2.722604 36 Se 2.682914 5.007325 6.749121 6.822239 5.046712 37 Se 5.123773 7.875383 9.127882 8.198466 5.236597 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.472806 0.000000 13 Cd 8.484342 8.470462 0.000000 14 S 8.932718 8.231511 8.757252 0.000000 15 C 9.143891 7.739953 10.064313 1.942555 0.000000 16 C 8.974894 8.751364 10.365749 1.951835 1.302038 17 C 9.096486 9.870776 11.363146 3.219060 2.670268 18 C 9.521463 6.896579 10.487868 3.198886 1.473634 19 O 9.573130 5.954693 9.639254 3.397984 2.328273 20 O 8.878703 10.588302 11.067097 3.462893 3.636709 21 H 9.832361 5.357090 9.960860 4.380139 3.229177 22 H 9.129779 11.375657 11.836565 4.447380 4.506765 23 O 9.953916 7.264492 11.591005 4.292928 2.391968 24 O 9.599795 10.287143 12.455514 4.307714 3.306357 25 Se 2.810119 9.351040 9.371858 7.371922 7.566260 26 Se 2.687337 9.225709 6.581884 9.060696 9.801906 27 Se 5.813885 8.585658 5.807383 4.652722 5.995525 28 Se 2.699789 6.598622 9.275161 8.838085 8.545647 29 Se 5.203730 5.147031 5.195834 8.822767 9.216539 30 Se 6.582171 9.227749 2.689982 8.977271 10.247152 31 Se 9.377559 9.358679 2.804235 7.149534 8.783553 32 Se 9.274129 6.595201 2.697451 8.633263 9.601213 33 Se 8.613553 5.803389 5.752251 3.937116 4.841594 34 Se 9.272801 2.674495 6.614482 8.317088 8.387138 35 Se 9.331096 2.858738 9.360913 6.345853 5.500947 36 Se 5.733183 5.747279 8.578349 4.187817 3.691023 37 Se 6.628720 2.682159 9.282263 8.500380 7.824117 16 17 18 19 20 16 C 0.000000 17 C 1.465425 0.000000 18 C 2.682833 3.844101 0.000000 19 O 3.621272 4.957212 1.366363 0.000000 20 O 2.340381 1.375054 4.977258 5.930016 0.000000 21 H 4.514756 5.779172 1.999247 0.993981 6.814525 22 H 3.215378 1.966400 5.772899 6.805179 0.984726 23 O 3.315970 4.121750 1.237849 2.324502 5.413123 24 O 2.391170 1.238378 4.130006 5.409008 2.318406 25 Se 7.067353 6.856237 8.230073 8.621662 6.473981 26 Se 9.602686 9.879356 10.383274 10.237570 9.412698 27 Se 5.685163 6.207999 6.975358 6.868561 5.619711 28 Se 8.680713 8.959214 8.507349 8.500445 9.152650 29 Se 9.673901 10.528773 9.178766 8.488787 10.616313 30 Se 10.283800 10.995901 10.843328 10.271981 10.513402 31 Se 8.949098 9.939358 9.460360 8.718350 9.520495 32 Se 10.226392 11.435727 9.662211 8.573204 11.458292 33 Se 5.560670 6.907212 5.031408 4.044623 7.148500 34 Se 9.381202 10.663028 7.803933 6.608241 11.181332 35 Se 6.684476 7.889101 4.403635 3.412387 8.812558 36 Se 3.995595 4.667172 3.801274 3.957393 5.175322 37 Se 8.578345 9.379802 7.119550 6.626915 10.047424 21 22 23 24 25 21 H 0.000000 22 H 7.657569 0.000000 23 O 2.523959 6.067970 0.000000 24 O 6.105999 2.452406 4.030290 0.000000 25 Se 9.086629 6.562242 8.615073 7.317475 0.000000 26 Se 10.615329 9.757544 11.083119 10.650766 4.194925 27 Se 7.576266 6.239581 7.962767 7.303880 4.866017 28 Se 8.510210 9.496893 8.726975 9.261281 4.222773 29 Se 8.472100 11.286598 9.887720 11.262343 7.045623 30 Se 10.678638 11.122527 11.857331 12.044932 7.595659 31 Se 9.255645 10.312671 10.663634 11.126887 9.429722 32 Se 8.664443 12.330125 10.703596 12.427288 10.255783 33 Se 4.469600 8.104810 6.196799 7.879881 8.287608 34 Se 6.219075 12.063983 8.506561 11.329869 10.232809 35 Se 2.629907 9.635945 4.720920 8.221403 9.350204 36 Se 4.297463 5.829983 4.299028 5.172039 4.812545 37 Se 6.170484 10.670671 7.268199 9.641391 7.645569 26 27 28 29 30 26 Se 0.000000 27 Se 4.904641 0.000000 28 Se 4.975280 6.953639 0.000000 29 Se 4.861341 6.302899 4.856449 0.000000 30 Se 4.254214 4.902738 8.016277 4.859181 0.000000 31 Se 7.597267 4.867411 10.267979 7.043335 4.193211 32 Se 8.014114 6.939527 9.280220 4.850355 4.977284 33 Se 8.221790 4.746573 8.304764 6.260930 6.858074 34 Se 9.248680 8.247400 8.041981 4.853215 8.025704 35 Se 10.176901 8.203291 7.602566 7.011826 10.194031 36 Se 6.833690 4.755585 4.866052 6.209266 8.195274 37 Se 8.033738 8.300299 4.307845 4.842702 9.260747 31 32 33 34 35 31 Se 0.000000 32 Se 4.214427 0.000000 33 Se 4.814545 4.889166 0.000000 34 Se 7.611485 4.298864 4.875939 0.000000 35 Se 9.396294 7.637998 4.853102 4.210654 0.000000 36 Se 8.282282 8.253103 4.822393 6.864105 4.781558 37 Se 10.273372 8.046267 6.972799 4.977721 4.226771 36 37 36 Se 0.000000 37 Se 4.894138 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.553110 0.021332 2.502931 2 48 0 -1.580264 0.655810 -3.145231 3 48 0 2.583656 1.822707 -1.958754 4 48 0 1.496254 -2.521330 -2.224214 5 48 0 -3.834139 -1.106666 -0.313417 6 48 0 -2.802966 2.982380 -0.033660 7 48 0 0.811814 3.948067 1.025129 8 48 0 3.714383 0.977780 1.865722 9 48 0 2.815145 -2.788308 1.605413 10 48 0 -1.150411 -3.857181 0.548784 11 48 0 -0.644773 4.727603 -1.941401 12 48 0 -2.716333 -3.471906 -2.456304 13 48 0 5.154192 -1.234651 -0.265811 14 16 0 -1.674628 -0.570707 5.176236 15 6 0 -3.558582 -0.779566 4.751247 16 6 0 -3.387046 0.340662 5.392316 17 6 0 -3.943256 1.584482 5.931772 18 6 0 -4.422257 -1.695767 3.985586 19 8 0 -3.662936 -2.646882 3.364490 20 8 0 -2.941491 2.440611 6.324561 21 1 0 -4.149912 -3.200989 2.698292 22 1 0 -3.300698 3.288235 6.674117 23 8 0 -5.652155 -1.576320 3.912412 24 8 0 -5.155244 1.823164 6.019500 25 34 0 -1.535641 5.261708 0.669702 26 34 0 1.978655 4.406471 -1.455313 27 34 0 1.380673 1.976680 2.762985 28 34 0 -2.635356 3.117371 -2.797899 29 34 0 1.039273 -0.032127 -3.201466 30 34 0 4.889025 1.419225 -0.616001 31 34 0 4.918683 -1.357675 2.525808 32 34 0 3.704925 -3.403386 -0.953165 33 34 0 0.275586 -2.628448 2.444342 34 34 0 -0.305930 -4.538794 -2.003939 35 34 0 -3.843022 -3.784544 0.152376 36 34 0 -3.017013 0.747189 1.434717 37 34 0 -3.693372 -1.049845 -3.067038 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148694 0.0144114 0.0118250 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4075.4459860587 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14589 LenP2D= 38408. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39856144 A.U. after 9 cycles Convg = 0.6073D-08 -V/T = 2.1787 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14589 LenP2D= 38408. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000113448 0.000037676 -0.000053482 2 48 0.000032076 0.000016720 0.000016812 3 48 0.000032640 -0.000008228 -0.000010679 4 48 -0.000039789 0.000052252 -0.000018366 5 48 -0.000080294 0.000010681 -0.000039104 6 48 0.000062358 0.000079258 0.000116921 7 48 0.000009383 -0.000007671 -0.000019560 8 48 -0.000008863 -0.000023442 0.000002290 9 48 0.000019664 -0.000027447 -0.000063451 10 48 -0.000171275 -0.000018874 0.000020841 11 48 -0.000046210 -0.000031936 0.000045450 12 48 0.000006021 -0.000037367 0.000064655 13 48 -0.000021102 0.000004093 0.000013061 14 16 0.000281892 -0.000023698 0.000030476 15 6 -0.000230370 0.000015108 -0.000045310 16 6 -0.000033752 0.000114701 0.000096499 17 6 -0.000155871 -0.000168851 0.000011587 18 6 0.000277512 -0.000056565 -0.000293482 19 8 0.000137375 0.000122438 0.000219261 20 8 0.000182373 -0.000001328 -0.000060293 21 1 -0.000157617 -0.000154849 -0.000080313 22 1 -0.000076398 0.000140315 0.000051853 23 8 -0.000291001 -0.000052848 0.000100533 24 8 0.000092134 0.000000527 -0.000035930 25 34 -0.000013843 -0.000028279 -0.000074163 26 34 -0.000025812 -0.000004816 0.000031412 27 34 -0.000045055 0.000060366 -0.000004842 28 34 0.000004375 0.000014633 0.000005572 29 34 0.000001131 -0.000030460 -0.000013304 30 34 -0.000029652 -0.000002443 -0.000011008 31 34 0.000008577 0.000009593 0.000018315 32 34 0.000059945 -0.000010934 0.000017320 33 34 -0.000011416 -0.000009851 0.000070465 34 34 0.000078893 -0.000042168 0.000006846 35 34 0.000082825 -0.000003747 -0.000035568 36 34 0.000024271 0.000036595 0.000026954 37 34 -0.000068573 0.000030846 -0.000108267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293482 RMS 0.000087793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000289055 RMS 0.000052883 Search for a local minimum. Step number 36 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 DE= -5.87D-06 DEPred=-4.29D-06 R= 1.37D+00 SS= 1.41D+00 RLast= 1.91D-02 DXNew= 1.6501D+00 5.7192D-02 Trust test= 1.37D+00 RLast= 1.91D-02 DXMaxT set to 9.81D-01 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00204 0.00289 0.00575 0.00707 0.00959 Eigenvalues --- 0.01022 0.01124 0.01240 0.01382 0.01631 Eigenvalues --- 0.01704 0.01813 0.01836 0.01895 0.02043 Eigenvalues --- 0.02069 0.02181 0.02299 0.02648 0.02769 Eigenvalues --- 0.03020 0.03408 0.03935 0.04340 0.04664 Eigenvalues --- 0.04795 0.04953 0.05001 0.06301 0.06417 Eigenvalues --- 0.06961 0.07082 0.07283 0.07389 0.07587 Eigenvalues --- 0.07702 0.07863 0.07922 0.08069 0.08308 Eigenvalues --- 0.08372 0.08554 0.08849 0.08944 0.08989 Eigenvalues --- 0.09078 0.09096 0.09144 0.09254 0.09363 Eigenvalues --- 0.09470 0.09500 0.09687 0.09741 0.09869 Eigenvalues --- 0.10009 0.10030 0.10212 0.10306 0.10592 Eigenvalues --- 0.10898 0.11008 0.11030 0.11068 0.11277 Eigenvalues --- 0.11444 0.11773 0.11905 0.12135 0.12342 Eigenvalues --- 0.12480 0.13069 0.13130 0.13987 0.14153 Eigenvalues --- 0.14903 0.15112 0.16095 0.16310 0.16848 Eigenvalues --- 0.17701 0.18031 0.18237 0.18545 0.18771 Eigenvalues --- 0.19121 0.19810 0.20530 0.22531 0.24827 Eigenvalues --- 0.25072 0.25494 0.26174 0.30237 0.31040 Eigenvalues --- 0.33285 0.37986 0.43357 0.47630 0.49231 Eigenvalues --- 0.55132 0.61448 0.77568 0.81699 0.87138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.75170352D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44894 -0.19593 -0.31123 -0.05010 0.10831 Iteration 1 RMS(Cart)= 0.00362710 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.59144 -0.00001 0.00041 0.00062 0.00103 5.59247 R2 5.22007 -0.00002 -0.00086 -0.00093 -0.00179 5.21828 R3 5.24769 0.00000 -0.00139 -0.00017 -0.00156 5.24614 R4 5.25696 0.00003 -0.00026 0.00022 -0.00005 5.25692 R5 5.10336 0.00001 -0.00014 0.00009 -0.00005 5.10331 R6 5.11917 0.00000 -0.00016 0.00015 -0.00001 5.11916 R7 5.13387 0.00002 -0.00018 0.00060 0.00043 5.13429 R8 5.10412 0.00001 -0.00009 0.00015 0.00006 5.10418 R9 5.13013 0.00000 0.00009 0.00017 0.00026 5.13039 R10 5.09894 -0.00003 -0.00036 0.00003 -0.00032 5.09861 R11 5.12669 -0.00001 -0.00016 -0.00002 -0.00018 5.12651 R12 5.09589 0.00005 0.00022 0.00038 0.00060 5.09649 R13 5.12898 0.00001 -0.00011 0.00003 -0.00008 5.12890 R14 5.13647 0.00002 -0.00030 0.00022 -0.00008 5.13638 R15 5.05672 0.00007 -0.00055 0.00073 0.00018 5.05690 R16 5.21149 0.00001 -0.00005 -0.00002 -0.00007 5.21142 R17 5.10442 -0.00006 0.00054 -0.00033 0.00021 5.10463 R18 5.23946 0.00002 0.00044 0.00096 0.00140 5.24086 R19 5.06997 -0.00001 -0.00010 -0.00058 -0.00069 5.06929 R20 5.12758 -0.00001 0.00018 -0.00017 0.00002 5.12760 R21 5.25203 -0.00006 -0.00039 0.00000 -0.00039 5.25164 R22 5.08126 -0.00002 0.00075 -0.00007 0.00068 5.08194 R23 5.08792 0.00001 0.00047 0.00011 0.00058 5.08850 R24 5.25521 0.00000 -0.00020 0.00008 -0.00012 5.25509 R25 5.11987 0.00002 0.00044 -0.00023 0.00022 5.12008 R26 5.11230 0.00002 0.00127 0.00034 0.00161 5.11391 R27 5.24934 -0.00003 -0.00041 0.00003 -0.00037 5.24897 R28 5.06317 0.00003 -0.00050 0.00034 -0.00015 5.06301 R29 5.04822 0.00006 -0.00004 0.00024 0.00020 5.04842 R30 5.24178 0.00002 0.00085 0.00081 0.00166 5.24344 R31 5.14498 -0.00007 0.00018 -0.00105 -0.00087 5.14410 R32 5.07833 0.00000 -0.00008 0.00005 -0.00003 5.07831 R33 5.10186 -0.00005 -0.00078 -0.00057 -0.00135 5.10051 R34 5.05406 0.00005 -0.00014 -0.00036 -0.00050 5.05356 R35 5.06855 0.00009 0.00046 0.00050 0.00096 5.06950 R36 5.08333 -0.00001 0.00007 -0.00007 -0.00001 5.08332 R37 5.09744 -0.00001 -0.00038 -0.00039 -0.00077 5.09667 R38 3.67090 0.00028 0.00126 0.00067 0.00192 3.67282 R39 2.46050 0.00010 0.00030 -0.00058 -0.00028 2.46022 R40 2.78476 0.00014 -0.00032 0.00019 -0.00013 2.78464 R41 2.76925 -0.00005 0.00022 0.00019 0.00042 2.76967 R42 2.59848 0.00017 -0.00010 0.00040 0.00030 2.59878 R43 2.34020 -0.00009 -0.00024 0.00005 -0.00019 2.34001 R44 2.58205 -0.00005 0.00025 -0.00009 0.00016 2.58221 R45 2.33920 0.00029 -0.00003 0.00019 0.00016 2.33936 R46 1.87835 0.00023 -0.00035 0.00019 -0.00016 1.87820 R47 1.86086 0.00017 -0.00006 0.00011 0.00006 1.86092 A1 1.89856 -0.00001 -0.00005 0.00142 0.00137 1.89993 A2 1.51201 -0.00003 -0.00034 -0.00077 -0.00111 1.51090 A3 1.63427 0.00000 -0.00068 -0.00099 -0.00167 1.63260 A4 2.05841 0.00007 0.00094 0.00129 0.00224 2.06065 A5 2.06178 -0.00005 -0.00007 -0.00006 -0.00013 2.06165 A6 2.10039 -0.00001 -0.00051 -0.00116 -0.00167 2.09872 A7 2.22931 0.00001 0.00046 0.00062 0.00108 2.23039 A8 1.83867 -0.00002 -0.00023 -0.00014 -0.00037 1.83830 A9 2.20595 0.00001 -0.00012 -0.00034 -0.00046 2.20549 A10 2.22874 0.00000 -0.00006 -0.00011 -0.00017 2.22857 A11 1.81488 0.00000 0.00003 0.00003 0.00006 1.81494 A12 2.22899 0.00000 0.00008 0.00005 0.00013 2.22912 A13 2.22418 0.00001 0.00029 0.00021 0.00050 2.22468 A14 2.21355 0.00000 0.00015 0.00021 0.00036 2.21392 A15 1.83636 -0.00001 -0.00038 -0.00039 -0.00076 1.83560 A16 2.17924 -0.00002 -0.00068 -0.00152 -0.00220 2.17704 A17 1.76356 -0.00001 0.00018 -0.00033 -0.00015 1.76341 A18 2.24265 0.00002 0.00063 0.00084 0.00147 2.24412 A19 1.76212 -0.00003 -0.00066 0.00004 -0.00061 1.76151 A20 2.21172 0.00008 0.00097 0.00134 0.00230 2.21402 A21 2.20314 -0.00005 -0.00084 -0.00162 -0.00246 2.20069 A22 1.73804 -0.00001 -0.00035 0.00022 -0.00013 1.73791 A23 2.24290 0.00003 0.00009 -0.00002 0.00007 2.24297 A24 2.22550 -0.00001 -0.00002 -0.00014 -0.00016 2.22534 A25 2.22009 -0.00001 -0.00022 -0.00036 -0.00058 2.21951 A26 2.24452 0.00001 0.00003 0.00010 0.00013 2.24465 A27 1.73808 0.00000 -0.00007 0.00034 0.00027 1.73834 A28 1.75320 0.00001 -0.00042 0.00000 -0.00042 1.75278 A29 2.21295 -0.00003 -0.00018 -0.00044 -0.00062 2.21233 A30 2.22084 0.00002 0.00050 0.00044 0.00094 2.22178 A31 2.21871 -0.00005 -0.00053 -0.00111 -0.00163 2.21708 A32 2.23822 0.00004 0.00065 0.00172 0.00237 2.24059 A33 1.74534 0.00000 -0.00020 -0.00035 -0.00055 1.74479 A34 2.35447 -0.00001 0.00008 0.00032 0.00040 2.35487 A35 2.38480 0.00001 0.00074 0.00096 0.00171 2.38651 A36 2.35614 0.00001 0.00017 0.00032 0.00049 2.35663 A37 1.76344 0.00010 0.00042 -0.00010 0.00031 1.76375 A38 1.23662 0.00011 -0.00047 0.00024 -0.00023 1.23639 A39 2.41723 -0.00015 -0.00013 -0.00058 -0.00071 2.41652 A40 2.62184 0.00005 0.00070 0.00043 0.00113 2.62297 A41 2.60902 -0.00005 -0.00152 0.00041 -0.00112 2.60790 A42 1.93596 0.00006 -0.00041 0.00032 -0.00009 1.93587 A43 2.16655 -0.00002 0.00008 0.00000 0.00008 2.16664 A44 2.18067 -0.00004 0.00033 -0.00032 0.00000 2.18068 A45 1.92118 0.00003 0.00075 -0.00009 0.00066 1.92184 A46 2.15681 0.00001 -0.00026 0.00001 -0.00025 2.15656 A47 2.20490 -0.00003 -0.00051 0.00013 -0.00038 2.20451 A48 2.00473 -0.00006 -0.00082 -0.00063 -0.00145 2.00329 A49 1.95150 -0.00004 0.00036 0.00003 0.00040 1.95190 A50 1.60229 -0.00004 0.00008 -0.00041 -0.00033 1.60196 A51 1.67359 0.00003 0.00023 0.00027 0.00050 1.67409 A52 1.87472 0.00001 0.00006 0.00003 0.00008 1.87480 A53 1.34004 -0.00003 -0.00017 0.00019 0.00002 1.34006 A54 1.88602 0.00003 0.00024 0.00019 0.00043 1.88645 A55 1.88893 -0.00006 -0.00055 -0.00088 -0.00143 1.88750 A56 1.81316 0.00002 -0.00009 0.00038 0.00029 1.81344 A57 1.67847 0.00003 0.00027 0.00045 0.00072 1.67919 A58 1.87170 0.00001 -0.00027 -0.00049 -0.00075 1.87095 A59 1.32567 -0.00003 -0.00011 0.00014 0.00003 1.32570 A60 1.94668 -0.00001 -0.00042 -0.00033 -0.00074 1.94594 A61 1.96971 0.00001 -0.00003 0.00003 0.00000 1.96970 A62 1.94569 -0.00001 -0.00036 -0.00023 -0.00059 1.94510 A63 1.67795 0.00001 0.00032 0.00029 0.00061 1.67856 A64 1.87186 0.00000 -0.00005 -0.00011 -0.00017 1.87169 A65 1.33754 0.00001 0.00029 -0.00003 0.00026 1.33780 A66 1.59813 0.00002 0.00023 0.00024 0.00047 1.59861 A67 1.67032 -0.00001 -0.00021 -0.00028 -0.00049 1.66984 A68 1.87253 -0.00002 -0.00033 -0.00036 -0.00068 1.87185 A69 1.32778 0.00000 0.00048 0.00020 0.00069 1.32847 A70 1.92452 -0.00003 -0.00038 -0.00078 -0.00117 1.92335 A71 1.86980 -0.00001 -0.00013 -0.00043 -0.00057 1.86923 A72 1.83003 0.00002 -0.00007 0.00042 0.00035 1.83038 A73 1.66512 0.00003 0.00020 0.00050 0.00070 1.66582 A74 1.86313 -0.00001 -0.00062 -0.00066 -0.00128 1.86185 A75 1.35231 -0.00002 0.00006 -0.00046 -0.00040 1.35192 A76 1.61882 0.00002 -0.00015 0.00043 0.00027 1.61909 A77 1.91830 0.00002 0.00074 0.00222 0.00296 1.92126 A78 1.93572 0.00000 0.00018 0.00001 0.00020 1.93592 A79 1.81728 0.00000 -0.00011 0.00006 -0.00004 1.81724 A80 1.65226 -0.00003 -0.00083 -0.00103 -0.00187 1.65040 A81 1.86520 -0.00003 -0.00055 -0.00067 -0.00122 1.86398 A82 1.34142 -0.00002 -0.00036 -0.00042 -0.00077 1.34065 D1 2.44708 0.00011 0.00044 -0.00279 -0.00235 2.44473 D2 -1.76954 0.00017 0.00132 -0.00153 -0.00021 -1.76975 D3 0.32871 0.00016 0.00082 -0.00269 -0.00187 0.32684 D4 -2.22906 -0.00001 0.00038 0.00065 0.00103 -2.22803 D5 2.10092 -0.00002 0.00063 0.00055 0.00118 2.10210 D6 2.37303 0.00000 0.00042 0.00026 0.00069 2.37371 D7 0.41982 0.00000 0.00068 0.00015 0.00083 0.42065 D8 -0.39756 -0.00004 -0.00052 0.00030 -0.00022 -0.39777 D9 -2.35076 -0.00004 -0.00026 0.00020 -0.00007 -2.35083 D10 -2.33881 0.00000 -0.00086 -0.00183 -0.00269 -2.34150 D11 1.96232 0.00000 -0.00052 -0.00169 -0.00222 1.96010 D12 -0.42767 -0.00002 -0.00098 -0.00047 -0.00145 -0.42913 D13 -2.40972 -0.00002 -0.00064 -0.00034 -0.00098 -2.41071 D14 2.33439 0.00001 0.00010 -0.00027 -0.00017 2.33423 D15 0.35234 0.00001 0.00044 -0.00013 0.00030 0.35265 D16 -1.91232 -0.00001 -0.00042 0.00069 0.00026 -1.91206 D17 2.37083 -0.00002 -0.00085 -0.00069 -0.00154 2.36929 D18 2.38881 0.00001 0.00006 -0.00034 -0.00029 2.38852 D19 0.38877 0.00000 -0.00036 -0.00173 -0.00209 0.38669 D20 -0.37254 -0.00004 -0.00124 -0.00084 -0.00207 -0.37462 D21 -2.37258 -0.00005 -0.00166 -0.00222 -0.00387 -2.37645 D22 -1.57210 0.00004 -0.00012 0.00066 0.00054 -1.57156 D23 -0.22520 0.00002 -0.00017 0.00092 0.00075 -0.22445 D24 1.42981 0.00004 0.00074 0.00165 0.00239 1.43219 D25 2.77670 0.00002 0.00069 0.00191 0.00260 2.77930 D26 0.37697 -0.00002 0.00028 -0.00028 -0.00001 0.37697 D27 2.58323 -0.00003 -0.00057 -0.00084 -0.00141 2.58183 D28 -2.59705 -0.00003 -0.00076 -0.00151 -0.00227 -2.59931 D29 -0.39078 -0.00004 -0.00161 -0.00206 -0.00367 -0.39445 D30 -1.41291 0.00001 -0.00012 0.00078 0.00066 -1.41225 D31 -2.76842 0.00004 0.00051 0.00153 0.00203 -2.76639 D32 1.59145 0.00002 0.00079 0.00185 0.00264 1.59409 D33 0.23594 0.00004 0.00141 0.00260 0.00401 0.23995 D34 1.56351 0.00000 0.00067 0.00022 0.00089 1.56440 D35 0.20287 0.00001 0.00078 -0.00006 0.00072 0.20359 D36 -1.43059 0.00001 0.00034 0.00038 0.00073 -1.42986 D37 -2.79123 0.00002 0.00045 0.00011 0.00055 -2.79067 D38 -0.36367 0.00001 -0.00056 -0.00011 -0.00067 -0.36434 D39 -2.58302 0.00001 0.00010 0.00029 0.00039 -2.58263 D40 2.59668 -0.00001 -0.00016 -0.00032 -0.00048 2.59619 D41 0.37733 0.00000 0.00050 0.00008 0.00058 0.37790 D42 1.43047 -0.00002 -0.00009 -0.00005 -0.00015 1.43032 D43 2.78966 -0.00001 0.00030 0.00000 0.00030 2.78996 D44 -1.56361 -0.00001 -0.00041 0.00013 -0.00028 -1.56388 D45 -0.20442 0.00000 -0.00001 0.00019 0.00017 -0.20425 D46 -2.60590 0.00000 0.00022 0.00005 0.00027 -2.60563 D47 -0.39910 -0.00001 -0.00067 -0.00055 -0.00122 -0.40032 D48 0.36948 0.00000 0.00078 0.00035 0.00113 0.37061 D49 2.57627 -0.00001 -0.00010 -0.00026 -0.00035 2.57592 D50 1.58886 0.00001 0.00067 0.00068 0.00135 1.59021 D51 0.24212 0.00002 0.00024 0.00056 0.00080 0.24292 D52 -1.41506 0.00002 0.00017 0.00040 0.00057 -1.41449 D53 -2.76179 0.00002 -0.00026 0.00028 0.00002 -2.76178 D54 -1.56867 0.00002 -0.00007 0.00075 0.00068 -1.56799 D55 -0.19810 0.00001 0.00003 0.00039 0.00042 -0.19768 D56 1.43636 0.00002 0.00044 0.00103 0.00146 1.43782 D57 2.80693 0.00001 0.00054 0.00067 0.00121 2.80813 D58 -1.05243 0.00005 0.00037 0.00240 0.00277 -1.04966 D59 1.65889 0.00004 0.00087 0.00065 0.00152 1.66041 D60 0.84055 0.00000 0.00086 -0.00072 0.00014 0.84069 D61 2.91488 0.00000 0.00138 0.00041 0.00179 2.91667 D62 -1.75060 0.00003 0.00049 0.00207 0.00257 -1.74804 D63 0.32373 0.00003 0.00101 0.00320 0.00422 0.32795 D64 -2.24467 0.00002 -0.00042 0.00010 -0.00032 -2.24499 D65 -0.39018 -0.00001 -0.00081 -0.00036 -0.00117 -0.39136 D66 0.44433 -0.00001 -0.00038 -0.00259 -0.00297 0.44136 D67 2.29882 -0.00004 -0.00077 -0.00306 -0.00383 2.29499 D68 -1.66866 -0.00004 -0.00031 -0.00012 -0.00043 -1.66909 D69 1.01186 -0.00005 -0.00172 -0.00117 -0.00289 1.00897 D70 2.23139 0.00002 -0.00033 -0.00021 -0.00053 2.23086 D71 0.37654 0.00002 0.00001 0.00039 0.00041 0.37694 D72 -0.45227 -0.00002 0.00042 -0.00025 0.00018 -0.45209 D73 -2.30712 -0.00002 0.00076 0.00036 0.00111 -2.30601 D74 -0.82376 0.00001 0.00159 0.00207 0.00367 -0.82010 D75 -2.88616 -0.00001 0.00069 -0.00059 0.00011 -2.88606 D76 1.74562 0.00002 0.00007 0.00148 0.00155 1.74717 D77 -0.31678 0.00000 -0.00083 -0.00117 -0.00200 -0.31878 D78 1.67093 0.00004 0.00031 0.00014 0.00044 1.67137 D79 -1.07698 0.00005 0.00104 0.00000 0.00103 -1.07595 D80 -2.24904 -0.00001 0.00007 -0.00031 -0.00024 -2.24928 D81 -0.38944 0.00000 0.00007 -0.00033 -0.00026 -0.38970 D82 0.50447 0.00000 -0.00061 -0.00014 -0.00075 0.50372 D83 2.36407 0.00001 -0.00061 -0.00016 -0.00077 2.36330 D84 0.88991 0.00004 0.00032 0.00091 0.00122 0.89113 D85 2.89363 -0.00001 -0.00025 0.00017 -0.00008 2.89355 D86 -1.75463 0.00004 0.00129 0.00065 0.00194 -1.75269 D87 0.24909 -0.00001 0.00073 -0.00009 0.00064 0.24973 D88 1.75010 0.00002 -0.00050 0.00046 -0.00004 1.75006 D89 -0.25155 0.00001 -0.00050 0.00045 -0.00006 -0.25161 D90 -0.88302 0.00001 0.00028 0.00015 0.00043 -0.88259 D91 -2.88467 0.00000 0.00028 0.00013 0.00041 -2.88426 D92 -0.50034 -0.00001 0.00023 -0.00046 -0.00023 -0.50057 D93 -2.35597 -0.00002 0.00034 -0.00028 0.00006 -2.35590 D94 2.24511 0.00000 -0.00035 -0.00021 -0.00056 2.24456 D95 0.38949 0.00000 -0.00024 -0.00003 -0.00026 0.38923 D96 1.06069 0.00003 -0.00048 0.00043 -0.00005 1.06064 D97 -1.67672 0.00002 0.00019 0.00032 0.00052 -1.67621 D98 1.67667 -0.00001 0.00015 -0.00025 -0.00010 1.67657 D99 -1.02895 -0.00001 0.00023 -0.00041 -0.00018 -1.02914 D100 -2.23892 0.00002 0.00016 0.00014 0.00031 -2.23861 D101 -0.38126 0.00000 -0.00011 -0.00015 -0.00026 -0.38153 D102 0.46393 0.00000 -0.00016 -0.00001 -0.00016 0.46377 D103 2.32158 -0.00002 -0.00043 -0.00030 -0.00074 2.32085 D104 0.86513 0.00000 0.00020 0.00022 0.00042 0.86555 D105 2.87244 -0.00002 -0.00016 -0.00043 -0.00060 2.87184 D106 -1.72766 0.00001 0.00059 0.00021 0.00080 -1.72686 D107 0.27966 -0.00001 0.00022 -0.00044 -0.00022 0.27944 D108 1.79171 0.00000 -0.00024 0.00070 0.00046 1.79217 D109 -0.25342 0.00003 0.00029 0.00159 0.00188 -0.25154 D110 -0.84203 0.00002 0.00004 0.00002 0.00006 -0.84197 D111 -2.88717 0.00005 0.00057 0.00091 0.00148 -2.88568 D112 -0.50271 -0.00003 -0.00058 -0.00174 -0.00232 -0.50503 D113 -2.35263 -0.00002 0.00009 -0.00094 -0.00086 -2.35349 D114 2.24060 -0.00003 -0.00057 -0.00063 -0.00119 2.23941 D115 0.39067 -0.00002 0.00010 0.00017 0.00028 0.39095 D116 1.08974 -0.00003 -0.00017 -0.00007 -0.00024 1.08950 D117 -1.64717 0.00000 0.00020 -0.00026 -0.00006 -1.64723 D118 -0.01639 -0.00002 -0.00063 0.00107 0.00043 -0.01596 D119 -1.62398 -0.00004 -0.00082 0.00073 -0.00009 -1.62407 D120 0.02595 0.00001 0.00032 -0.00150 -0.00118 0.02477 D121 1.63511 0.00003 0.00064 -0.00085 -0.00022 1.63490 D122 0.01731 0.00000 -0.00016 0.00063 0.00047 0.01778 D123 1.62205 0.00003 0.00020 0.00117 0.00137 1.62342 D124 -0.03466 -0.00003 -0.00050 -0.00201 -0.00251 -0.03717 D125 -1.62198 0.00000 0.00037 -0.00093 -0.00057 -1.62255 D126 0.01141 0.00000 -0.00067 -0.00020 -0.00087 0.01053 D127 1.62354 0.00001 -0.00023 0.00013 -0.00010 1.62344 D128 -0.02829 -0.00001 0.00060 -0.00011 0.00049 -0.02779 D129 -1.62914 -0.00001 0.00060 0.00004 0.00065 -1.62850 D130 -1.88385 0.00021 0.00064 0.00215 0.00279 -1.88106 D131 1.14902 0.00023 0.00151 0.00284 0.00434 1.15336 D132 3.08417 -0.00002 -0.00018 -0.00153 -0.00171 3.08246 D133 0.08786 0.00000 -0.00113 -0.00225 -0.00338 0.08448 D134 -0.04578 0.00012 -0.00244 0.00171 -0.00072 -0.04651 D135 3.12081 -0.00009 -0.00183 -0.00018 -0.00200 3.11881 D136 2.88793 0.00013 -0.00099 0.00287 0.00187 2.88980 D137 -0.22866 -0.00008 -0.00039 0.00098 0.00059 -0.22807 D138 -2.93984 0.00007 0.00056 0.00469 0.00525 -2.93459 D139 0.20296 -0.00001 0.00044 0.00406 0.00450 0.20746 D140 3.12320 -0.00004 -0.00009 -0.00075 -0.00084 3.12236 D141 -0.01961 0.00004 0.00003 -0.00012 -0.00009 -0.01970 D142 -2.95654 -0.00015 0.00110 -0.00108 0.00002 -2.95652 D143 0.15919 0.00007 0.00047 0.00087 0.00135 0.16054 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.030466 0.001800 NO RMS Displacement 0.003629 0.001200 NO Predicted change in Energy=-3.470656D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.359263 0.136629 2.685746 2 48 0 -1.895986 0.198820 -2.880886 3 48 0 2.331169 1.524122 -2.193017 4 48 0 1.313268 -2.836247 -1.934472 5 48 0 -3.856504 -1.300540 0.295111 6 48 0 -2.886369 2.807472 0.088790 7 48 0 0.787203 3.915037 0.716666 8 48 0 3.812431 1.074905 1.579368 9 48 0 2.969044 -2.709938 1.768590 10 48 0 -1.053356 -3.920991 1.182720 11 48 0 -0.942067 4.378608 -2.168418 12 48 0 -2.881129 -3.852741 -1.695248 13 48 0 5.102231 -1.320962 -0.448215 14 16 0 -1.234266 -0.203247 5.492335 15 6 0 -3.144600 -0.472975 5.257082 16 6 0 -2.939250 0.707504 5.766218 17 6 0 -3.471311 1.993834 6.224894 18 6 0 -4.052913 -1.471452 4.665976 19 8 0 -3.332203 -2.473030 4.078949 20 8 0 -2.456544 2.897544 6.436481 21 1 0 -3.865537 -3.096084 3.517526 22 1 0 -2.800540 3.772799 6.728610 23 8 0 -5.286734 -1.373675 4.690672 24 8 0 -4.675379 2.226375 6.396599 25 34 0 -1.608496 5.160228 0.447033 26 34 0 1.720094 4.137786 -1.891630 27 34 0 1.547103 2.131627 2.580545 28 34 0 -2.967513 2.669537 -2.679933 29 34 0 0.721398 -0.462171 -3.106188 30 34 0 4.753313 1.282230 -1.029276 31 34 0 5.116580 -1.170483 2.352963 32 34 0 3.643079 -3.563733 -0.787181 33 34 0 0.511241 -2.496396 2.813523 34 34 0 -0.420226 -4.843070 -1.356558 35 34 0 -3.770594 -3.918911 1.019395 36 34 0 -2.922169 0.722678 1.776519 37 34 0 -3.959443 -1.515905 -2.452302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.775186 0.000000 3 Cd 5.741593 4.483127 0.000000 4 Cd 5.742976 4.517371 4.485063 0.000000 5 Cd 4.473397 4.022272 7.242707 5.835750 0.000000 6 Cd 4.501538 4.074911 5.837494 7.319980 4.226050 7 Cd 4.412258 5.826847 4.070204 7.272215 6.995996 8 Cd 4.416725 7.297082 4.077600 5.821512 8.130474 9 Cd 4.474566 7.331236 5.833394 4.058352 7.123598 10 Cd 4.382366 5.847715 7.245680 4.061338 3.938559 11 Cd 6.472785 4.346056 4.343129 7.562765 6.842196 12 Cd 6.439565 4.334904 7.505097 4.322436 3.380328 13 Cd 6.463296 7.563244 4.337929 4.342958 8.989542 14 S 2.959407 8.408945 8.646431 8.281309 5.923792 15 C 3.839465 8.260562 9.459198 8.784993 5.080633 16 C 4.058515 8.724653 9.580899 9.483814 5.899712 17 C 5.065533 9.413764 10.234776 10.620600 6.794380 18 C 4.488908 8.024791 9.837467 8.615363 4.378612 19 O 4.194009 7.592154 9.348186 7.607468 3.995879 20 O 5.107764 9.716515 9.963771 10.824080 7.569691 21 H 4.841100 7.461582 9.610191 7.524083 3.688905 22 H 5.960396 10.292422 10.535009 11.646970 8.260977 23 O 5.529984 8.443838 10.668404 9.465288 4.622971 24 O 6.063524 9.894833 11.107042 11.441188 7.094916 25 Se 5.639943 5.981076 5.975959 8.840356 6.842379 26 Se 6.425368 5.437841 2.701016 6.986021 8.090468 27 Se 2.761397 6.739275 4.875523 6.717130 6.797201 28 Se 6.481443 2.700555 5.442894 7.013876 5.040110 29 Se 5.922236 2.708942 2.714886 2.712833 5.764450 30 Se 6.422789 6.986802 2.698071 5.441979 9.085903 31 Se 5.639516 8.856876 5.973722 5.968422 9.206948 32 Se 6.463176 7.015814 5.439095 2.696949 7.908043 33 Se 2.776135 6.744273 6.673991 4.827236 5.181666 34 Se 6.414151 5.470110 6.986485 2.714097 5.204376 35 Se 5.555296 5.973446 8.785085 5.978557 2.718057 36 Se 2.781840 4.797802 6.633031 6.661556 2.675997 37 Se 6.487812 2.716951 6.991481 5.460122 2.757764 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.887937 0.000000 8 Cd 7.077961 4.238232 0.000000 9 Cd 8.218844 7.053883 3.882285 0.000000 10 Cd 7.058955 8.062766 6.985141 4.241415 0.000000 11 Cd 3.368051 3.395435 6.896782 9.002461 8.951305 12 Cd 6.895017 8.922576 8.933563 6.894106 3.410002 13 Cd 9.008334 6.884192 3.393355 3.375494 6.878325 14 S 6.402513 6.622206 6.512613 6.149600 5.694482 15 C 6.126929 7.438354 8.020087 7.385812 5.732586 16 C 6.053582 7.047886 7.952981 7.909986 6.781447 17 C 6.217389 7.222641 8.687821 9.135770 8.139729 18 C 6.373433 8.248517 8.824666 7.696530 5.208709 19 O 6.633539 8.311549 8.359518 6.715624 3.959530 20 O 6.362864 6.653831 8.137174 9.092308 8.721431 21 H 6.896881 8.868405 8.950128 7.065365 3.747019 22 H 6.710174 7.002543 8.804812 9.995788 9.643856 23 O 6.664912 8.980863 9.923233 8.859008 6.059375 24 O 6.582300 8.059343 9.827233 10.208959 8.837063 25 Se 2.701251 2.713406 6.881751 9.199994 9.127867 26 Se 5.187611 2.779049 5.080053 7.864376 9.060218 27 Se 5.130428 2.689246 2.692717 5.110962 6.734277 28 Se 2.773344 5.214023 8.164076 9.163559 7.875224 29 Se 5.823610 5.811926 5.819924 5.819607 5.788602 30 Se 7.870272 5.070504 2.780875 5.191249 8.104557 31 Se 9.219425 6.876299 2.709432 2.706164 6.855864 32 Se 9.164784 8.145525 5.210201 2.777635 5.105355 33 Se 6.862867 6.751254 5.017488 2.679231 2.671507 34 Se 8.167110 9.080780 7.845857 5.079759 2.774710 35 Se 6.847781 9.068401 9.096924 6.888079 2.722143 36 Se 2.682551 5.007383 6.746686 6.818306 5.040706 37 Se 5.128375 7.878333 9.130646 8.200341 5.238623 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.469886 0.000000 13 Cd 8.483970 8.467528 0.000000 14 S 8.931176 8.227534 8.757317 0.000000 15 C 9.139314 7.734800 10.063782 1.943572 0.000000 16 C 8.967954 8.744867 10.363362 1.952294 1.301890 17 C 9.084707 9.862018 11.358868 3.219966 2.669934 18 C 9.518903 6.892662 10.487815 3.199373 1.473566 19 O 9.575348 5.953858 9.641688 3.398663 2.328822 20 O 8.861798 10.576939 11.060285 3.464143 3.636593 21 H 9.836039 5.358601 9.964889 4.380862 3.229010 22 H 9.109228 11.362955 11.828229 4.448655 4.506703 23 O 9.950477 7.260350 11.590579 4.293607 2.391823 24 O 9.587973 10.278763 12.451374 4.308366 3.305794 25 Se 2.809918 9.351074 9.372361 7.373058 7.564996 26 Se 2.687324 9.222709 6.581811 9.060671 9.799411 27 Se 5.813565 8.585121 5.807985 4.654693 5.996656 28 Se 2.699075 6.596755 9.274989 8.834195 8.538323 29 Se 5.203814 5.144406 5.195578 8.821919 9.213595 30 Se 6.581987 9.224757 2.689979 8.977146 10.245783 31 Se 9.377767 9.356595 2.805254 7.150136 8.784504 32 Se 9.274274 6.593436 2.697043 8.632131 9.599921 33 Se 8.613799 5.803177 5.753066 3.934636 4.840495 34 Se 9.272043 2.674230 6.612704 8.312517 8.382134 35 Se 9.327998 2.857414 9.361102 6.343998 5.497666 36 Se 5.731419 5.743632 8.574199 4.184930 3.686920 37 Se 6.628004 2.682666 9.282688 8.500995 7.822166 16 17 18 19 20 16 C 0.000000 17 C 1.465646 0.000000 18 C 2.683026 3.844047 0.000000 19 O 3.621751 4.957550 1.366448 0.000000 20 O 2.340627 1.375214 4.977069 5.930245 0.000000 21 H 4.514632 5.778626 1.998368 0.993899 6.813893 22 H 3.215816 1.966820 5.772787 6.805420 0.984755 23 O 3.316441 4.121858 1.237935 2.324430 5.413053 24 O 2.391337 1.238280 4.129945 5.409253 2.318467 25 Se 7.063384 6.846883 8.231272 8.627201 6.458514 26 Se 9.597863 9.870420 10.382359 10.240918 9.398933 27 Se 5.683662 6.203608 6.977921 6.874279 5.611066 28 Se 8.671092 8.944626 8.502250 8.500675 9.133569 29 Se 9.668923 10.520449 9.177103 8.491255 10.604222 30 Se 10.280301 10.989713 10.842891 10.274799 10.503752 31 Se 8.948382 9.937637 9.461512 8.721100 9.517151 32 Se 10.223383 11.431111 9.661411 8.574580 11.451410 33 Se 5.557812 6.903647 5.031262 4.046469 7.143400 34 Se 9.374875 10.655083 7.799688 6.606166 11.171175 35 Se 6.680357 7.883358 4.400830 3.412276 8.805431 36 Se 3.989764 4.658909 3.800230 3.960032 5.163535 37 Se 8.574872 9.372848 7.119031 6.630744 10.037316 21 22 23 24 25 21 H 0.000000 22 H 7.656816 0.000000 23 O 2.522452 6.067994 0.000000 24 O 6.105200 2.452893 4.030422 0.000000 25 Se 9.093341 6.542487 8.615671 7.308255 0.000000 26 Se 10.620128 9.740528 11.081450 10.641913 4.194550 27 Se 7.583110 6.229116 7.964992 7.300036 4.866426 28 Se 8.512187 9.474479 8.720789 9.246438 4.222367 29 Se 8.476500 11.272190 9.885317 11.254174 7.047351 30 Se 10.683052 11.110735 11.856398 12.038906 7.595457 31 Se 9.259728 10.308400 10.664666 11.125290 9.430648 32 Se 8.667670 12.322015 10.702560 12.422914 10.257184 33 Se 4.473413 8.099297 6.196830 7.876803 8.289599 34 Se 6.219230 12.052760 8.502269 11.322315 10.233811 35 Se 2.631866 9.628008 4.717539 8.215685 9.350563 36 Se 4.301626 5.817322 4.298621 5.165267 4.815093 37 Se 6.176135 10.658452 7.266637 9.634328 7.648781 26 27 28 29 30 26 Se 0.000000 27 Se 4.904585 0.000000 28 Se 4.975022 6.952966 0.000000 29 Se 4.861292 6.304642 4.857711 0.000000 30 Se 4.254206 4.902251 8.016261 4.859304 0.000000 31 Se 7.598053 4.867945 10.267831 7.044264 4.193723 32 Se 8.014429 6.940592 9.280953 4.851154 4.977408 33 Se 8.222662 4.748251 8.304616 6.263003 6.858592 34 Se 9.247867 8.247276 8.042342 4.853533 8.024457 35 Se 10.175072 8.205126 7.598527 7.010526 10.193424 36 Se 6.831464 4.754575 4.863361 6.206470 8.191374 37 Se 8.033413 8.303981 4.307397 4.842334 9.261030 31 32 33 34 35 31 Se 0.000000 32 Se 4.214185 0.000000 33 Se 4.814489 4.890060 0.000000 34 Se 7.609511 4.297830 4.874841 0.000000 35 Se 9.397559 7.638875 4.855569 4.210010 0.000000 36 Se 8.278758 8.249143 4.819348 6.859551 4.778850 37 Se 10.275412 8.047644 6.976912 4.979633 4.226439 36 37 36 Se 0.000000 37 Se 4.895929 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.547726 0.020308 2.503379 2 48 0 -1.583437 0.653623 -3.142770 3 48 0 2.579143 1.825883 -1.960754 4 48 0 1.498242 -2.519019 -2.223946 5 48 0 -3.833264 -1.111028 -0.313819 6 48 0 -2.807129 2.978571 -0.027951 7 48 0 0.807207 3.950421 1.024734 8 48 0 3.715001 0.983370 1.863749 9 48 0 2.819895 -2.785371 1.603914 10 48 0 -1.146650 -3.857737 0.552175 11 48 0 -0.654302 4.725399 -1.940461 12 48 0 -2.710899 -3.474970 -2.453607 13 48 0 5.155420 -1.227293 -0.270032 14 16 0 -1.671851 -0.574985 5.175467 15 6 0 -3.556385 -0.784545 4.748747 16 6 0 -3.385117 0.336622 5.387942 17 6 0 -3.942758 1.581896 5.923148 18 6 0 -4.418685 -1.703406 3.984857 19 8 0 -3.658873 -2.656370 3.367017 20 8 0 -2.941693 2.441448 6.310774 21 1 0 -4.146530 -3.211604 2.702381 22 1 0 -3.301394 3.290374 6.656727 23 8 0 -5.648773 -1.585328 3.911204 24 8 0 -5.154901 1.819185 6.011128 25 34 0 -1.542370 5.260773 0.671119 26 34 0 1.970198 4.408751 -1.457301 27 34 0 1.380538 1.979874 2.762630 28 34 0 -2.643522 3.112693 -2.793214 29 34 0 1.036791 -0.031343 -3.202716 30 34 0 4.885826 1.426235 -0.619456 31 34 0 4.922531 -1.350840 2.522806 32 34 0 3.709509 -3.398524 -0.954970 33 34 0 0.281310 -2.628530 2.446095 34 34 0 -0.299932 -4.539674 -2.000675 35 34 0 -3.838495 -3.788675 0.153102 36 34 0 -3.013724 0.740252 1.436060 37 34 0 -3.694041 -1.055621 -3.067509 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148745 0.0144160 0.0118249 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4075.9741684842 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14590 LenP2D= 38414. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39856567 A.U. after 9 cycles Convg = 0.9636D-08 -V/T = 2.1787 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14590 LenP2D= 38414. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000039233 0.000023898 -0.000018737 2 48 -0.000004672 0.000008717 -0.000006442 3 48 0.000014206 -0.000007287 -0.000013012 4 48 -0.000025587 0.000007136 -0.000006645 5 48 -0.000087310 0.000015804 -0.000029321 6 48 0.000081415 0.000095604 0.000059472 7 48 0.000018190 -0.000033560 -0.000006590 8 48 -0.000013241 -0.000055516 0.000017167 9 48 0.000113984 0.000026428 -0.000056762 10 48 -0.000118508 -0.000031751 -0.000019661 11 48 -0.000017956 0.000001874 0.000022896 12 48 -0.000037157 -0.000052692 -0.000035150 13 48 -0.000011466 0.000025997 0.000106586 14 16 -0.000008445 0.000088071 0.000025528 15 6 0.000006682 -0.000209216 -0.000096523 16 6 -0.000001411 0.000274115 0.000161410 17 6 0.000054979 -0.000116883 -0.000036480 18 6 0.000196237 -0.000065504 -0.000161420 19 8 0.000075313 0.000224248 0.000239028 20 8 0.000141096 -0.000082344 -0.000059805 21 1 -0.000121333 -0.000191413 -0.000135868 22 1 -0.000100022 0.000091926 0.000047204 23 8 -0.000226053 -0.000024851 0.000044105 24 8 0.000018569 -0.000005694 -0.000013571 25 34 -0.000034265 -0.000051021 -0.000024028 26 34 -0.000015975 -0.000003549 0.000023848 27 34 0.000000184 0.000083751 -0.000022674 28 34 -0.000013786 -0.000008300 0.000010659 29 34 0.000018070 -0.000002728 0.000002350 30 34 -0.000004122 -0.000011257 -0.000015624 31 34 -0.000065366 0.000003032 -0.000065271 32 34 0.000020843 -0.000017760 -0.000014930 33 34 0.000006385 -0.000054678 0.000062378 34 34 0.000075545 -0.000002461 0.000027089 35 34 0.000052188 -0.000037296 0.000038461 36 34 -0.000019041 0.000079036 0.000003950 37 34 -0.000007402 0.000016128 -0.000053616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274115 RMS 0.000078126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000262944 RMS 0.000042503 Search for a local minimum. Step number 37 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 DE= -4.23D-06 DEPred=-3.47D-06 R= 1.22D+00 SS= 1.41D+00 RLast= 2.15D-02 DXNew= 1.6501D+00 6.4591D-02 Trust test= 1.22D+00 RLast= 2.15D-02 DXMaxT set to 9.81D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00208 0.00279 0.00571 0.00673 0.00954 Eigenvalues --- 0.01028 0.01110 0.01236 0.01415 0.01579 Eigenvalues --- 0.01744 0.01817 0.01849 0.01869 0.02064 Eigenvalues --- 0.02080 0.02186 0.02254 0.02637 0.02806 Eigenvalues --- 0.02952 0.03378 0.03920 0.04313 0.04617 Eigenvalues --- 0.04841 0.04956 0.05020 0.06154 0.06646 Eigenvalues --- 0.06979 0.07087 0.07276 0.07414 0.07585 Eigenvalues --- 0.07700 0.07886 0.07966 0.08067 0.08154 Eigenvalues --- 0.08365 0.08511 0.08792 0.08856 0.08986 Eigenvalues --- 0.09061 0.09091 0.09133 0.09266 0.09375 Eigenvalues --- 0.09450 0.09506 0.09659 0.09759 0.09843 Eigenvalues --- 0.09953 0.10034 0.10186 0.10206 0.10602 Eigenvalues --- 0.10764 0.11016 0.11029 0.11069 0.11279 Eigenvalues --- 0.11503 0.11769 0.11960 0.12062 0.12328 Eigenvalues --- 0.12520 0.13059 0.13121 0.14001 0.14167 Eigenvalues --- 0.14942 0.15092 0.16075 0.16331 0.16600 Eigenvalues --- 0.17641 0.18029 0.18240 0.18528 0.19139 Eigenvalues --- 0.19197 0.19804 0.20979 0.22434 0.24798 Eigenvalues --- 0.25088 0.25363 0.26117 0.29890 0.30562 Eigenvalues --- 0.33204 0.37797 0.44421 0.48324 0.50756 Eigenvalues --- 0.55192 0.62545 0.78200 0.81069 0.85676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-9.42821016D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15062 0.09334 -0.36118 -0.01221 0.12943 Iteration 1 RMS(Cart)= 0.00258104 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.59247 0.00000 -0.00021 0.00047 0.00025 5.59272 R2 5.21828 0.00001 -0.00029 -0.00019 -0.00048 5.21781 R3 5.24614 0.00006 -0.00016 0.00055 0.00039 5.24652 R4 5.25692 0.00006 -0.00007 0.00068 0.00061 5.25753 R5 5.10331 0.00002 0.00018 -0.00002 0.00016 5.10347 R6 5.11916 0.00002 -0.00001 0.00016 0.00015 5.11931 R7 5.13429 0.00002 -0.00002 0.00029 0.00027 5.13457 R8 5.10418 0.00001 0.00011 0.00002 0.00014 5.10432 R9 5.13039 -0.00001 -0.00002 -0.00002 -0.00004 5.13035 R10 5.09861 -0.00001 -0.00008 0.00002 -0.00007 5.09855 R11 5.12651 0.00000 -0.00008 -0.00005 -0.00013 5.12638 R12 5.09649 0.00002 0.00027 0.00011 0.00039 5.09688 R13 5.12890 0.00000 0.00010 -0.00006 0.00003 5.12893 R14 5.13638 0.00006 0.00018 0.00061 0.00079 5.13717 R15 5.05690 0.00009 0.00047 0.00068 0.00115 5.05805 R16 5.21142 0.00004 0.00049 0.00012 0.00061 5.21203 R17 5.10463 -0.00007 0.00007 -0.00050 -0.00043 5.10419 R18 5.24086 0.00001 0.00008 0.00021 0.00028 5.24115 R19 5.06929 0.00000 -0.00007 -0.00028 -0.00035 5.06894 R20 5.12760 0.00000 0.00018 -0.00010 0.00008 5.12767 R21 5.25164 -0.00004 -0.00021 -0.00039 -0.00060 5.25105 R22 5.08194 -0.00005 0.00011 -0.00024 -0.00013 5.08181 R23 5.08850 -0.00002 0.00008 -0.00014 -0.00006 5.08844 R24 5.25509 -0.00003 0.00002 -0.00024 -0.00022 5.25488 R25 5.12008 -0.00004 0.00034 -0.00031 0.00003 5.12012 R26 5.11391 -0.00006 0.00046 -0.00011 0.00035 5.11426 R27 5.24897 -0.00006 -0.00003 -0.00030 -0.00032 5.24865 R28 5.06301 0.00005 0.00019 0.00034 0.00053 5.06354 R29 5.04842 0.00007 0.00020 0.00022 0.00042 5.04884 R30 5.24344 0.00003 0.00022 0.00037 0.00060 5.24404 R31 5.14410 -0.00004 0.00005 -0.00048 -0.00044 5.14366 R32 5.07831 0.00000 0.00013 0.00010 0.00023 5.07853 R33 5.10051 -0.00001 -0.00022 -0.00014 -0.00036 5.10015 R34 5.05356 0.00005 0.00033 0.00005 0.00038 5.05394 R35 5.06950 0.00005 0.00063 0.00026 0.00090 5.07040 R36 5.08332 -0.00001 0.00008 0.00002 0.00010 5.08342 R37 5.09667 0.00001 -0.00003 -0.00001 -0.00004 5.09663 R38 3.67282 -0.00001 0.00027 0.00063 0.00090 3.67372 R39 2.46022 0.00020 0.00009 0.00014 0.00023 2.46044 R40 2.78464 0.00010 0.00007 -0.00001 0.00006 2.78470 R41 2.76967 -0.00016 -0.00032 0.00012 -0.00020 2.76947 R42 2.59878 0.00003 0.00000 0.00015 0.00015 2.59893 R43 2.34001 -0.00002 -0.00015 0.00008 -0.00006 2.33995 R44 2.58221 -0.00009 -0.00017 0.00002 -0.00015 2.58206 R45 2.33936 0.00023 0.00004 0.00016 0.00020 2.33956 R46 1.87820 0.00026 0.00016 0.00013 0.00029 1.87848 R47 1.86092 0.00013 0.00016 0.00004 0.00019 1.86111 A1 1.89993 -0.00005 -0.00008 0.00004 -0.00004 1.89989 A2 1.51090 0.00000 -0.00034 0.00028 -0.00006 1.51084 A3 1.63260 0.00003 -0.00051 -0.00016 -0.00067 1.63193 A4 2.06065 0.00002 0.00033 0.00073 0.00107 2.06171 A5 2.06165 -0.00003 0.00000 -0.00016 -0.00016 2.06149 A6 2.09872 0.00001 0.00002 -0.00066 -0.00065 2.09807 A7 2.23039 -0.00001 0.00011 0.00031 0.00042 2.23081 A8 1.83830 0.00001 0.00002 -0.00007 -0.00004 1.83826 A9 2.20549 0.00000 -0.00006 -0.00020 -0.00026 2.20523 A10 2.22857 0.00000 -0.00007 -0.00013 -0.00020 2.22837 A11 1.81494 0.00000 0.00003 0.00005 0.00008 1.81502 A12 2.22912 0.00000 0.00001 0.00004 0.00005 2.22917 A13 2.22468 -0.00001 0.00002 0.00011 0.00013 2.22481 A14 2.21392 0.00000 0.00004 0.00010 0.00014 2.21406 A15 1.83560 0.00000 -0.00003 -0.00020 -0.00023 1.83538 A16 2.17704 -0.00002 -0.00024 -0.00097 -0.00120 2.17583 A17 1.76341 0.00001 -0.00009 0.00004 -0.00005 1.76336 A18 2.24412 -0.00001 0.00001 0.00051 0.00052 2.24464 A19 1.76151 0.00000 -0.00018 -0.00002 -0.00020 1.76131 A20 2.21402 0.00004 0.00032 0.00073 0.00105 2.21507 A21 2.20069 -0.00004 -0.00032 -0.00068 -0.00101 2.19968 A22 1.73791 0.00000 -0.00015 0.00005 -0.00010 1.73781 A23 2.24297 0.00001 -0.00002 -0.00016 -0.00017 2.24279 A24 2.22534 -0.00001 0.00007 0.00018 0.00025 2.22559 A25 2.21951 0.00001 -0.00007 0.00004 -0.00003 2.21948 A26 2.24465 0.00004 0.00002 0.00000 0.00002 2.24467 A27 1.73834 -0.00004 0.00002 0.00011 0.00013 1.73848 A28 1.75278 0.00000 -0.00008 0.00003 -0.00005 1.75273 A29 2.21233 -0.00001 -0.00018 -0.00055 -0.00073 2.21160 A30 2.22178 0.00001 0.00011 0.00058 0.00069 2.22247 A31 2.21708 -0.00004 -0.00029 -0.00042 -0.00071 2.21637 A32 2.24059 0.00000 0.00015 0.00058 0.00073 2.24132 A33 1.74479 0.00004 0.00009 0.00018 0.00027 1.74506 A34 2.35487 -0.00001 -0.00008 -0.00017 -0.00024 2.35463 A35 2.38651 -0.00002 -0.00003 0.00019 0.00016 2.38668 A36 2.35663 -0.00002 -0.00007 -0.00027 -0.00034 2.35629 A37 1.76375 0.00009 -0.00020 0.00008 -0.00012 1.76363 A38 1.23639 -0.00017 -0.00004 -0.00085 -0.00088 1.23551 A39 2.41652 0.00006 -0.00014 0.00038 0.00024 2.41676 A40 2.62297 0.00011 0.00015 0.00055 0.00070 2.62367 A41 2.60790 0.00007 -0.00027 -0.00060 -0.00087 2.60703 A42 1.93587 0.00004 -0.00017 0.00023 0.00005 1.93592 A43 2.16664 -0.00003 -0.00001 0.00002 0.00001 2.16664 A44 2.18068 -0.00001 0.00018 -0.00024 -0.00006 2.18062 A45 1.92184 -0.00005 0.00005 -0.00006 -0.00001 1.92183 A46 2.15656 0.00005 0.00000 0.00003 0.00003 2.15658 A47 2.20451 0.00000 -0.00003 0.00003 0.00000 2.20451 A48 2.00329 0.00005 -0.00040 0.00023 -0.00018 2.00311 A49 1.95190 -0.00011 -0.00024 -0.00016 -0.00039 1.95151 A50 1.60196 -0.00002 0.00006 -0.00021 -0.00014 1.60181 A51 1.67409 0.00001 0.00010 0.00017 0.00027 1.67436 A52 1.87480 0.00001 0.00012 0.00025 0.00037 1.87518 A53 1.34006 -0.00001 -0.00014 -0.00010 -0.00024 1.33982 A54 1.88645 0.00002 0.00000 0.00019 0.00020 1.88665 A55 1.88750 -0.00003 -0.00030 -0.00058 -0.00087 1.88662 A56 1.81344 0.00001 -0.00004 -0.00001 -0.00005 1.81340 A57 1.67919 0.00003 0.00007 0.00033 0.00040 1.67959 A58 1.87095 0.00001 -0.00003 -0.00008 -0.00012 1.87083 A59 1.32570 -0.00002 -0.00015 -0.00017 -0.00032 1.32538 A60 1.94594 0.00000 -0.00005 -0.00017 -0.00022 1.94572 A61 1.96970 0.00000 0.00003 -0.00002 0.00001 1.96971 A62 1.94510 0.00000 -0.00002 -0.00019 -0.00021 1.94490 A63 1.67856 0.00000 0.00011 0.00014 0.00025 1.67881 A64 1.87169 0.00002 0.00009 0.00019 0.00028 1.87197 A65 1.33780 0.00000 -0.00004 -0.00030 -0.00033 1.33747 A66 1.59861 0.00002 0.00011 0.00028 0.00039 1.59900 A67 1.66984 -0.00001 -0.00016 -0.00020 -0.00035 1.66948 A68 1.87185 0.00001 -0.00003 0.00005 0.00002 1.87187 A69 1.32847 -0.00003 0.00005 -0.00024 -0.00019 1.32828 A70 1.92335 -0.00002 -0.00015 -0.00045 -0.00060 1.92275 A71 1.86923 -0.00001 -0.00012 -0.00024 -0.00036 1.86887 A72 1.83038 0.00002 0.00007 -0.00010 -0.00003 1.83035 A73 1.66582 0.00002 0.00002 0.00029 0.00032 1.66614 A74 1.86185 0.00001 -0.00008 -0.00016 -0.00025 1.86161 A75 1.35192 0.00000 -0.00016 0.00023 0.00007 1.35198 A76 1.61909 0.00002 0.00024 0.00006 0.00030 1.61938 A77 1.92126 -0.00001 0.00017 0.00103 0.00120 1.92246 A78 1.93592 -0.00001 -0.00006 -0.00011 -0.00017 1.93575 A79 1.81724 0.00003 0.00006 -0.00007 -0.00001 1.81722 A80 1.65040 -0.00001 -0.00025 -0.00045 -0.00069 1.64970 A81 1.86398 0.00000 -0.00006 -0.00014 -0.00020 1.86378 A82 1.34065 0.00002 -0.00005 0.00038 0.00033 1.34098 D1 2.44473 0.00007 0.00044 0.00056 0.00100 2.44573 D2 -1.76975 0.00009 0.00066 0.00145 0.00211 -1.76764 D3 0.32684 0.00010 0.00068 0.00080 0.00148 0.32832 D4 -2.22803 -0.00002 0.00003 0.00036 0.00039 -2.22764 D5 2.10210 -0.00002 0.00021 0.00056 0.00077 2.10287 D6 2.37371 0.00000 0.00034 -0.00030 0.00005 2.37376 D7 0.42065 0.00000 0.00053 -0.00010 0.00043 0.42109 D8 -0.39777 -0.00002 -0.00065 0.00011 -0.00054 -0.39832 D9 -2.35083 -0.00002 -0.00047 0.00031 -0.00016 -2.35099 D10 -2.34150 0.00003 -0.00035 -0.00049 -0.00083 -2.34233 D11 1.96010 0.00003 -0.00029 -0.00002 -0.00031 1.95979 D12 -0.42913 -0.00002 -0.00057 -0.00020 -0.00077 -0.42990 D13 -2.41071 -0.00002 -0.00052 0.00027 -0.00025 -2.41096 D14 2.33423 0.00000 0.00045 -0.00049 -0.00005 2.33418 D15 0.35265 -0.00001 0.00050 -0.00002 0.00048 0.35312 D16 -1.91206 -0.00002 0.00010 -0.00055 -0.00045 -1.91251 D17 2.36929 -0.00004 -0.00004 -0.00101 -0.00105 2.36825 D18 2.38852 0.00002 0.00050 -0.00045 0.00005 2.38857 D19 0.38669 0.00000 0.00036 -0.00090 -0.00054 0.38614 D20 -0.37462 0.00000 -0.00059 -0.00034 -0.00094 -0.37556 D21 -2.37645 -0.00002 -0.00074 -0.00080 -0.00153 -2.37798 D22 -1.57156 0.00003 -0.00007 0.00042 0.00035 -1.57122 D23 -0.22445 0.00001 -0.00021 0.00034 0.00013 -0.22433 D24 1.43219 0.00003 0.00042 0.00079 0.00120 1.43339 D25 2.77930 0.00001 0.00027 0.00070 0.00098 2.78028 D26 0.37697 -0.00001 0.00001 -0.00018 -0.00017 0.37680 D27 2.58183 -0.00001 -0.00003 -0.00059 -0.00062 2.58121 D28 -2.59931 -0.00002 -0.00059 -0.00064 -0.00123 -2.60054 D29 -0.39445 -0.00002 -0.00062 -0.00105 -0.00168 -0.39613 D30 -1.41225 0.00002 0.00009 0.00059 0.00069 -1.41156 D31 -2.76639 0.00001 0.00021 0.00033 0.00055 -2.76584 D32 1.59409 0.00002 0.00059 0.00101 0.00159 1.59569 D33 0.23995 0.00001 0.00071 0.00075 0.00145 0.24141 D34 1.56440 0.00000 0.00001 0.00021 0.00022 1.56462 D35 0.20359 0.00000 0.00012 0.00026 0.00038 0.20397 D36 -1.42986 0.00001 0.00023 0.00043 0.00066 -1.42920 D37 -2.79067 0.00002 0.00034 0.00048 0.00082 -2.78985 D38 -0.36434 0.00000 0.00007 -0.00010 -0.00003 -0.36437 D39 -2.58263 0.00000 0.00009 0.00021 0.00030 -2.58233 D40 2.59619 -0.00001 -0.00020 -0.00038 -0.00058 2.59562 D41 0.37790 -0.00001 -0.00019 -0.00007 -0.00025 0.37765 D42 1.43032 -0.00001 -0.00007 -0.00016 -0.00024 1.43008 D43 2.78996 -0.00001 -0.00008 -0.00043 -0.00050 2.78945 D44 -1.56388 0.00000 0.00015 0.00008 0.00023 -1.56365 D45 -0.20425 0.00000 0.00015 -0.00019 -0.00003 -0.20428 D46 -2.60563 0.00000 -0.00005 0.00009 0.00004 -2.60559 D47 -0.40032 0.00000 -0.00011 -0.00031 -0.00042 -0.40074 D48 0.37061 0.00000 0.00028 0.00022 0.00051 0.37112 D49 2.57592 0.00000 0.00023 -0.00018 0.00005 2.57597 D50 1.59021 0.00000 0.00033 0.00049 0.00082 1.59103 D51 0.24292 0.00003 0.00033 0.00079 0.00112 0.24404 D52 -1.41449 0.00000 0.00005 0.00036 0.00041 -1.41408 D53 -2.76178 0.00003 0.00005 0.00067 0.00071 -2.76106 D54 -1.56799 0.00001 0.00005 0.00038 0.00043 -1.56756 D55 -0.19768 0.00002 -0.00012 0.00070 0.00059 -0.19709 D56 1.43782 0.00001 0.00033 0.00051 0.00084 1.43866 D57 2.80813 0.00002 0.00016 0.00083 0.00099 2.80913 D58 -1.04966 0.00000 0.00051 0.00059 0.00110 -1.04856 D59 1.66041 -0.00003 -0.00012 -0.00006 -0.00018 1.66022 D60 0.84069 -0.00001 -0.00007 -0.00014 -0.00022 0.84047 D61 2.91667 -0.00001 -0.00003 0.00019 0.00017 2.91684 D62 -1.74804 0.00002 0.00078 0.00098 0.00176 -1.74627 D63 0.32795 0.00002 0.00083 0.00131 0.00214 0.33010 D64 -2.24499 0.00001 0.00013 -0.00001 0.00012 -2.24487 D65 -0.39136 0.00002 0.00012 -0.00005 0.00007 -0.39129 D66 0.44136 -0.00002 -0.00062 -0.00123 -0.00186 0.43950 D67 2.29499 -0.00002 -0.00063 -0.00127 -0.00191 2.29308 D68 -1.66909 -0.00001 -0.00004 -0.00011 -0.00015 -1.66924 D69 1.00897 -0.00001 -0.00055 -0.00031 -0.00086 1.00811 D70 2.23086 0.00001 -0.00016 -0.00011 -0.00027 2.23059 D71 0.37694 0.00000 -0.00010 0.00006 -0.00004 0.37690 D72 -0.45209 -0.00002 0.00011 -0.00042 -0.00032 -0.45241 D73 -2.30601 -0.00002 0.00016 -0.00025 -0.00009 -2.30610 D74 -0.82010 0.00000 0.00029 0.00089 0.00118 -0.81891 D75 -2.88606 -0.00001 0.00008 -0.00022 -0.00014 -2.88620 D76 1.74717 0.00001 -0.00023 0.00095 0.00072 1.74789 D77 -0.31878 0.00001 -0.00044 -0.00016 -0.00061 -0.31939 D78 1.67137 0.00001 0.00012 0.00011 0.00023 1.67160 D79 -1.07595 0.00001 0.00037 -0.00015 0.00022 -1.07573 D80 -2.24928 -0.00001 -0.00005 -0.00020 -0.00025 -2.24954 D81 -0.38970 0.00000 0.00005 0.00002 0.00006 -0.38964 D82 0.50372 0.00000 -0.00032 -0.00006 -0.00037 0.50335 D83 2.36330 0.00000 -0.00022 0.00016 -0.00006 2.36325 D84 0.89113 0.00002 0.00029 0.00057 0.00086 0.89200 D85 2.89355 -0.00001 -0.00006 -0.00001 -0.00007 2.89348 D86 -1.75269 0.00002 0.00065 0.00030 0.00096 -1.75173 D87 0.24973 -0.00001 0.00030 -0.00028 0.00003 0.24975 D88 1.75006 0.00003 -0.00026 0.00057 0.00030 1.75036 D89 -0.25161 0.00002 -0.00013 0.00060 0.00047 -0.25114 D90 -0.88259 0.00002 -0.00019 0.00009 -0.00010 -0.88268 D91 -2.88426 0.00001 -0.00005 0.00013 0.00007 -2.88418 D92 -0.50057 -0.00002 0.00001 -0.00047 -0.00046 -0.50103 D93 -2.35590 -0.00004 -0.00006 -0.00062 -0.00068 -2.35658 D94 2.24456 0.00000 -0.00004 -0.00012 -0.00016 2.24440 D95 0.38923 -0.00002 -0.00011 -0.00028 -0.00038 0.38884 D96 1.06064 0.00000 0.00004 0.00061 0.00065 1.06129 D97 -1.67621 -0.00001 0.00012 0.00025 0.00037 -1.67584 D98 1.67657 0.00003 -0.00013 -0.00021 -0.00034 1.67623 D99 -1.02914 0.00002 0.00015 -0.00053 -0.00039 -1.02953 D100 -2.23861 0.00001 0.00006 0.00013 0.00019 -2.23842 D101 -0.38153 0.00003 0.00007 0.00022 0.00029 -0.38124 D102 0.46377 0.00001 -0.00032 0.00005 -0.00027 0.46350 D103 2.32085 0.00002 -0.00031 0.00014 -0.00017 2.32068 D104 0.86555 0.00000 0.00008 0.00023 0.00030 0.86585 D105 2.87184 -0.00002 -0.00009 -0.00031 -0.00041 2.87144 D106 -1.72686 0.00000 0.00050 0.00008 0.00057 -1.72629 D107 0.27944 -0.00001 0.00033 -0.00047 -0.00014 0.27930 D108 1.79217 0.00000 -0.00019 0.00051 0.00032 1.79249 D109 -0.25154 0.00002 0.00000 0.00118 0.00117 -0.25036 D110 -0.84197 0.00001 -0.00007 -0.00054 -0.00061 -0.84258 D111 -2.88568 0.00002 0.00012 0.00013 0.00025 -2.88543 D112 -0.50503 -0.00001 -0.00019 -0.00111 -0.00130 -0.50633 D113 -2.35349 -0.00001 -0.00009 -0.00089 -0.00099 -2.35448 D114 2.23941 -0.00001 -0.00024 -0.00015 -0.00038 2.23902 D115 0.39095 -0.00002 -0.00014 0.00007 -0.00007 0.39088 D116 1.08950 0.00001 -0.00019 0.00074 0.00055 1.09005 D117 -1.64723 0.00003 0.00000 0.00009 0.00008 -1.64715 D118 -0.01596 -0.00001 -0.00045 -0.00002 -0.00047 -0.01643 D119 -1.62407 -0.00001 -0.00049 -0.00011 -0.00060 -1.62468 D120 0.02477 0.00000 0.00047 -0.00027 0.00020 0.02497 D121 1.63490 0.00002 0.00051 0.00005 0.00056 1.63546 D122 0.01778 -0.00003 0.00034 -0.00118 -0.00085 0.01693 D123 1.62342 -0.00001 0.00033 -0.00077 -0.00044 1.62298 D124 -0.03717 0.00002 -0.00061 0.00051 -0.00010 -0.03727 D125 -1.62255 0.00002 -0.00035 0.00084 0.00050 -1.62205 D126 0.01053 0.00004 0.00017 0.00089 0.00106 0.01160 D127 1.62344 0.00003 0.00026 0.00091 0.00117 1.62461 D128 -0.02779 -0.00005 -0.00038 -0.00115 -0.00153 -0.02932 D129 -1.62850 -0.00004 -0.00024 -0.00085 -0.00109 -1.62958 D130 -1.88106 0.00011 0.00187 -0.00073 0.00113 -1.87993 D131 1.15336 0.00012 0.00167 -0.00010 0.00158 1.15494 D132 3.08246 -0.00002 0.00015 -0.00118 -0.00103 3.08143 D133 0.08448 -0.00001 0.00047 -0.00195 -0.00148 0.08300 D134 -0.04651 0.00008 -0.00148 0.00053 -0.00095 -0.04745 D135 3.11881 -0.00003 -0.00187 0.00048 -0.00139 3.11742 D136 2.88980 0.00007 -0.00190 0.00162 -0.00028 2.88952 D137 -0.22807 -0.00004 -0.00229 0.00157 -0.00073 -0.22880 D138 -2.93459 0.00001 0.00161 -0.00017 0.00144 -2.93315 D139 0.20746 0.00000 0.00129 -0.00003 0.00126 0.20873 D140 3.12236 0.00000 -0.00055 0.00053 -0.00002 3.12234 D141 -0.01970 0.00002 -0.00023 0.00039 0.00017 -0.01953 D142 -2.95652 -0.00007 -0.00031 0.00177 0.00146 -2.95506 D143 0.16054 0.00004 0.00010 0.00182 0.00192 0.16245 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.018359 0.001800 NO RMS Displacement 0.002582 0.001200 NO Predicted change in Energy=-1.401689D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.357271 0.136996 2.686533 2 48 0 -1.896732 0.200432 -2.879007 3 48 0 2.330932 1.524104 -2.192996 4 48 0 1.312058 -2.835609 -1.934033 5 48 0 -3.858265 -1.298433 0.295405 6 48 0 -2.885260 2.809380 0.092275 7 48 0 0.788716 3.915652 0.717538 8 48 0 3.812746 1.074245 1.579474 9 48 0 2.968469 -2.711326 1.768124 10 48 0 -1.055305 -3.919827 1.183866 11 48 0 -0.942334 4.379675 -2.165639 12 48 0 -2.882217 -3.851764 -1.695211 13 48 0 5.101608 -1.321608 -0.447452 14 16 0 -1.233236 -0.202155 5.493051 15 6 0 -3.143571 -0.474397 5.256775 16 6 0 -2.938711 0.707100 5.764049 17 6 0 -3.472332 1.993882 6.219292 18 6 0 -4.050686 -1.474905 4.667184 19 8 0 -3.328783 -2.476488 4.081819 20 8 0 -2.458634 2.899333 6.429076 21 1 0 -3.861352 -3.100304 3.520249 22 1 0 -2.804157 3.774869 6.718895 23 8 0 -5.284740 -1.378794 4.692039 24 8 0 -4.676703 2.225578 6.389764 25 34 0 -1.606679 5.161733 0.448910 26 34 0 1.720080 4.137826 -1.891017 27 34 0 1.548423 2.132290 2.581440 28 34 0 -2.968155 2.671165 -2.676533 29 34 0 0.720330 -0.461628 -3.105855 30 34 0 4.752981 1.281506 -1.029286 31 34 0 5.116068 -1.171742 2.352784 32 34 0 3.642350 -3.564066 -0.787854 33 34 0 0.511145 -2.496915 2.814724 34 34 0 -0.421344 -4.842326 -1.355397 35 34 0 -3.772293 -3.917073 1.020273 36 34 0 -2.920746 0.723223 1.778032 37 34 0 -3.960642 -1.514447 -2.452303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.774876 0.000000 3 Cd 5.741107 4.482841 0.000000 4 Cd 5.742183 4.517395 4.484670 0.000000 5 Cd 4.476037 4.021330 7.243274 5.836570 0.000000 6 Cd 4.501393 4.075820 5.838070 7.320472 4.226361 7 Cd 4.412309 5.826631 4.070521 7.272155 6.997094 8 Cd 4.415094 7.296557 4.077950 5.821094 8.131596 9 Cd 4.474032 7.331054 5.834021 4.057723 7.125270 10 Cd 4.382131 5.847347 7.246115 4.062170 3.939245 11 Cd 6.471954 4.345785 4.343881 7.562820 6.841075 12 Cd 6.440904 4.335071 7.504976 4.322216 3.381527 13 Cd 6.461327 7.563453 4.338392 4.343134 8.990645 14 S 2.959541 8.407952 8.646305 8.281013 5.925212 15 C 3.839716 8.258386 9.458503 8.782691 5.079864 16 C 4.057088 8.720369 9.578685 9.480522 5.896932 17 C 5.062808 9.406276 10.230600 10.615606 6.788278 18 C 4.490269 8.024416 9.837742 8.613165 4.379568 19 O 4.196070 7.594061 9.349354 7.606369 4.000636 20 O 5.104201 9.707739 9.958480 10.818931 7.563209 21 H 4.842910 7.463582 9.610968 7.522196 3.694099 22 H 5.956620 10.282010 10.528860 11.641083 8.252925 23 O 5.531693 8.443535 10.669067 9.462816 4.622951 24 O 6.060824 9.886332 11.102378 11.435317 7.087292 25 Se 5.640564 5.981109 5.976353 8.840527 6.843022 26 Se 6.424640 5.436960 2.701088 6.985494 8.090198 27 Se 2.761144 6.739262 4.876213 6.717544 6.799125 28 Se 6.480833 2.700641 5.443333 7.013992 5.038097 29 Se 5.922105 2.709022 2.714863 2.712765 5.764750 30 Se 6.421206 6.986335 2.698036 5.441429 9.086498 31 Se 5.637519 8.856290 5.974001 5.967893 9.208014 32 Se 6.462677 7.016109 5.439091 2.697153 7.909853 33 Se 2.776340 6.744785 6.675139 4.827719 5.184117 34 Se 6.413653 5.470609 6.986274 2.714114 5.205454 35 Se 5.556462 5.972935 8.785263 5.978972 2.718473 36 Se 2.782165 4.796866 6.632541 6.660431 2.676606 37 Se 6.489929 2.717095 6.991705 5.460352 2.758087 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.887531 0.000000 8 Cd 7.077128 4.238075 0.000000 9 Cd 8.219052 7.054920 3.883162 0.000000 10 Cd 7.058508 8.063040 6.985355 4.241768 0.000000 11 Cd 3.367338 3.394784 6.896558 9.002842 8.950625 12 Cd 6.896808 8.923557 8.933737 6.893897 3.410473 13 Cd 9.008131 6.883831 3.392596 3.374963 6.878918 14 S 6.400539 6.621945 6.512082 6.150232 5.694017 15 C 6.125518 7.439092 8.019425 7.384550 5.728912 16 C 6.049087 7.046687 7.951580 7.908719 6.777445 17 C 6.208867 7.219352 8.685966 9.134320 8.134464 18 C 6.375194 8.250916 8.824153 7.694273 5.204178 19 O 6.637286 8.314544 8.358880 6.712952 3.956016 20 O 6.351783 6.648298 8.135096 9.091613 8.716795 21 H 6.901313 8.871413 8.949036 7.061707 3.742220 22 H 6.697077 6.996059 8.802864 9.995203 9.638640 23 O 6.667542 8.984135 9.923190 8.856658 6.054111 24 O 6.573314 8.056135 9.825233 10.206921 8.830736 25 Se 2.701023 2.713447 6.881562 9.200944 9.127919 26 Se 5.187233 2.778734 5.080265 7.865029 9.059992 27 Se 5.129517 2.689176 2.692685 5.112596 6.735038 28 Se 2.773495 5.213688 8.163600 9.163498 7.874189 29 Se 5.824759 5.812365 5.820159 5.819875 5.789103 30 Se 7.869881 5.070060 2.780760 5.191598 8.104819 31 Se 9.218486 6.876161 2.709450 2.706350 6.855960 32 Se 9.165431 8.145895 5.210298 2.777464 5.107074 33 Se 6.863240 6.752500 5.017927 2.679512 2.671730 34 Se 8.167939 9.080940 7.845177 5.078226 2.775025 35 Se 6.847859 9.068960 9.097185 6.888467 2.721910 36 Se 2.682366 5.007631 6.745558 6.817557 5.038930 37 Se 5.130965 7.879738 9.131381 8.201044 5.239138 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.470008 0.000000 13 Cd 8.484457 8.467588 0.000000 14 S 8.929352 8.228603 8.756312 0.000000 15 C 9.137816 7.733371 10.061757 1.944048 0.000000 16 C 8.963999 8.742254 10.360750 1.951623 1.302010 17 C 9.077443 9.856936 11.355633 3.219248 2.669630 18 C 9.519739 6.891651 10.485585 3.199996 1.473598 19 O 9.577726 5.955240 9.639478 3.399337 2.328775 20 O 8.852102 10.571697 11.057136 3.463664 3.636686 21 H 9.838703 5.359517 9.961981 4.381577 3.228950 22 H 9.097644 11.356444 11.825047 4.448281 4.506580 23 O 9.952095 7.258420 11.588523 4.294274 2.391958 24 O 9.580217 10.272346 12.447707 4.307603 3.305151 25 Se 2.808707 9.352400 9.372208 7.372524 7.565948 26 Se 2.687444 9.222420 6.582099 9.059910 9.798910 27 Se 5.812862 8.586573 5.807643 4.654540 5.997253 28 Se 2.698883 6.596892 9.275349 8.832215 8.535966 29 Se 5.204486 5.144053 5.196370 8.821844 9.212137 30 Se 6.582291 9.224433 2.690032 8.976465 10.244671 31 Se 9.377559 9.356354 2.804282 7.149478 8.783000 32 Se 9.274731 6.593636 2.697022 8.632703 9.598558 33 Se 8.614181 5.804312 5.752868 3.934746 4.838506 34 Se 9.272174 2.674431 6.612323 8.312136 8.379149 35 Se 9.327096 2.858383 9.361451 6.344539 5.495021 36 Se 5.730297 5.744163 8.572764 4.183943 3.685865 37 Se 6.628200 2.683141 9.283372 8.502324 7.821713 16 17 18 19 20 16 C 0.000000 17 C 1.465539 0.000000 18 C 2.683421 3.843958 0.000000 19 O 3.621780 4.957178 1.366370 0.000000 20 O 2.340645 1.375295 4.977233 5.930112 0.000000 21 H 4.514668 5.778140 1.998307 0.994050 6.813555 22 H 3.215749 1.966717 5.772649 6.805062 0.984857 23 O 3.317229 4.122167 1.238040 2.324450 5.413552 24 O 2.391215 1.238246 4.129497 5.408597 2.318474 25 Se 7.061782 6.842021 8.234802 8.631691 6.450323 26 Se 9.595533 9.865839 10.383376 10.242800 9.392522 27 Se 5.682829 6.201702 6.979413 6.875981 5.607956 28 Se 8.666132 8.935805 8.502467 8.503158 9.122707 29 Se 9.665904 10.515052 9.176571 8.492210 10.597961 30 Se 10.278203 10.986589 10.842145 10.274279 10.500091 31 Se 8.946857 9.936382 9.459267 8.718224 9.516613 32 Se 10.221578 11.428455 9.659443 8.572820 11.449088 33 Se 5.555695 6.901191 5.028560 4.043637 7.141612 34 Se 9.371221 10.649797 7.796354 6.604067 11.166103 35 Se 6.676919 7.877764 4.397914 3.412484 8.800241 36 Se 3.986090 4.652270 3.802069 3.963846 5.155697 37 Se 8.572518 9.367144 7.120167 6.634721 10.030772 21 22 23 24 25 21 H 0.000000 22 H 7.656174 0.000000 23 O 2.522443 6.068087 0.000000 24 O 6.104419 2.452562 4.030319 0.000000 25 Se 9.098237 6.532232 8.620369 7.303410 0.000000 26 Se 10.621898 9.732988 11.083196 10.637052 4.194159 27 Se 7.584660 6.225878 7.967086 7.298235 4.866197 28 Se 8.515149 9.461455 8.721501 9.236635 4.221960 29 Se 8.477008 11.264796 9.884797 11.247925 7.047944 30 Se 10.682006 11.106822 11.856078 12.035469 7.595163 31 Se 9.256155 10.308339 10.662635 11.123730 9.430428 32 Se 8.664893 12.319444 10.700354 12.419534 10.257751 33 Se 4.469964 8.097472 6.194093 7.873793 8.290787 34 Se 6.216126 12.046910 8.498245 11.315956 10.234341 35 Se 2.631525 9.621723 4.712985 8.208627 9.350992 36 Se 4.305742 5.808465 4.300974 5.158345 4.815985 37 Se 6.180306 10.650127 7.267273 9.627184 7.650461 26 27 28 29 30 26 Se 0.000000 27 Se 4.904541 0.000000 28 Se 4.974704 6.952420 0.000000 29 Se 4.861102 6.305512 4.858357 0.000000 30 Se 4.254366 4.902078 8.016265 4.859313 0.000000 31 Se 7.598296 4.867957 10.267260 7.044396 4.193883 32 Se 8.014439 6.941552 9.281378 4.851437 4.977083 33 Se 8.223461 4.749727 8.304726 6.264136 6.859012 34 Se 9.247471 8.247663 8.042648 4.853661 8.023796 35 Se 10.174633 8.206221 7.597229 7.010612 10.193439 36 Se 6.830718 4.754410 4.862085 6.205937 8.190165 37 Se 8.033295 8.305845 4.307511 4.842216 9.261185 31 32 33 34 35 31 Se 0.000000 32 Se 4.214104 0.000000 33 Se 4.814020 4.890994 0.000000 34 Se 7.608333 4.297634 4.874464 0.000000 35 Se 9.397627 7.640083 4.856413 4.210553 0.000000 36 Se 8.277174 8.248566 4.818910 6.858624 4.778250 37 Se 10.275845 8.048405 6.978804 4.980423 4.226922 36 37 36 Se 0.000000 37 Se 4.897375 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.545235 0.020379 2.503680 2 48 0 -1.584579 0.654141 -3.141433 3 48 0 2.578654 1.825636 -1.962042 4 48 0 1.497304 -2.518809 -2.224240 5 48 0 -3.834665 -1.109847 -0.313615 6 48 0 -2.806469 2.979357 -0.024918 7 48 0 0.808495 3.950766 1.024511 8 48 0 3.715659 0.983023 1.862471 9 48 0 2.820183 -2.786519 1.602434 10 48 0 -1.147840 -3.857121 0.553055 11 48 0 -0.655442 4.725531 -1.938796 12 48 0 -2.711578 -3.474976 -2.453607 13 48 0 5.155106 -1.227703 -0.270694 14 16 0 -1.669877 -0.574036 5.175896 15 6 0 -3.554373 -0.786297 4.748180 16 6 0 -3.383485 0.336165 5.385446 17 6 0 -3.942470 1.582233 5.917100 18 6 0 -4.415610 -1.707545 3.985905 19 8 0 -3.654709 -2.660663 3.369818 20 8 0 -2.942357 2.443888 6.302795 21 1 0 -4.141612 -3.216790 2.705150 22 1 0 -3.303441 3.293335 6.646310 23 8 0 -5.645987 -1.591309 3.912374 24 8 0 -5.154834 1.818653 6.003880 25 34 0 -1.541082 5.261546 0.672174 26 34 0 1.969597 4.408471 -1.458171 27 34 0 1.382124 1.980529 2.762551 28 34 0 -2.644978 3.112972 -2.790481 29 34 0 1.035541 -0.031385 -3.203315 30 34 0 4.885466 1.425742 -0.621111 31 34 0 4.922785 -1.351508 2.521204 32 34 0 3.709423 -3.398749 -0.956615 33 34 0 0.282025 -2.629237 2.446710 34 34 0 -0.300540 -4.539648 -1.999788 35 34 0 -3.839467 -3.787771 0.154147 36 34 0 -3.012098 0.739996 1.437294 37 34 0 -3.695227 -1.055339 -3.067636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148760 0.0144182 0.0118240 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4076.2059464701 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14591 LenP2D= 38414. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39856751 A.U. after 9 cycles Convg = 0.5661D-08 -V/T = 2.1787 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14591 LenP2D= 38414. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 0.000002903 -0.000009311 -0.000007909 2 48 -0.000013350 0.000014920 -0.000014002 3 48 0.000008514 0.000000002 -0.000002954 4 48 -0.000010303 -0.000008230 -0.000000948 5 48 -0.000049143 -0.000010655 -0.000016698 6 48 0.000060459 0.000061798 0.000044228 7 48 0.000032245 -0.000035782 -0.000001054 8 48 -0.000016533 -0.000041087 0.000021189 9 48 0.000080445 0.000027557 -0.000038109 10 48 -0.000085012 -0.000019828 -0.000031029 11 48 0.000016035 0.000001917 -0.000065892 12 48 -0.000038206 -0.000006135 0.000015754 13 48 0.000006788 0.000021941 0.000035815 14 16 0.000008282 0.000062556 0.000002059 15 6 0.000056025 -0.000115937 -0.000014012 16 6 -0.000078095 0.000107558 0.000069815 17 6 0.000097195 -0.000059357 -0.000023659 18 6 0.000088554 -0.000016570 -0.000086396 19 8 0.000036234 0.000123217 0.000114978 20 8 0.000058437 -0.000025975 -0.000025965 21 1 -0.000087927 -0.000110352 -0.000072793 22 1 -0.000045271 0.000029248 0.000022006 23 8 -0.000090697 -0.000003709 0.000022171 24 8 -0.000026146 0.000014074 0.000000651 25 34 -0.000051136 -0.000007446 0.000057843 26 34 -0.000008725 -0.000005212 0.000015234 27 34 0.000009844 0.000071037 -0.000011875 28 34 -0.000019389 -0.000030732 0.000004955 29 34 0.000010819 0.000003687 0.000004572 30 34 0.000002621 -0.000007756 -0.000011414 31 34 -0.000059618 0.000006236 -0.000016766 32 34 -0.000005573 -0.000021298 -0.000017803 33 34 0.000028034 -0.000041697 0.000025618 34 34 0.000032467 0.000017557 0.000028332 35 34 0.000066219 -0.000009455 -0.000006612 36 34 -0.000035884 0.000041084 -0.000025556 37 34 0.000018886 -0.000017862 0.000006227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123217 RMS 0.000044592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000158584 RMS 0.000026268 Search for a local minimum. Step number 38 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 DE= -1.84D-06 DEPred=-1.40D-06 R= 1.31D+00 SS= 1.41D+00 RLast= 1.08D-02 DXNew= 1.6501D+00 3.2377D-02 Trust test= 1.31D+00 RLast= 1.08D-02 DXMaxT set to 9.81D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00207 0.00285 0.00502 0.00678 0.00943 Eigenvalues --- 0.01024 0.01124 0.01302 0.01519 0.01559 Eigenvalues --- 0.01740 0.01798 0.01857 0.01881 0.02063 Eigenvalues --- 0.02102 0.02197 0.02236 0.02573 0.02776 Eigenvalues --- 0.02946 0.03330 0.03882 0.04305 0.04638 Eigenvalues --- 0.04834 0.04977 0.05009 0.06395 0.06612 Eigenvalues --- 0.06914 0.07072 0.07153 0.07455 0.07535 Eigenvalues --- 0.07597 0.07804 0.07893 0.07986 0.08069 Eigenvalues --- 0.08354 0.08509 0.08647 0.08868 0.08980 Eigenvalues --- 0.09035 0.09093 0.09133 0.09278 0.09328 Eigenvalues --- 0.09433 0.09507 0.09552 0.09757 0.09803 Eigenvalues --- 0.09947 0.10039 0.10178 0.10386 0.10571 Eigenvalues --- 0.10717 0.11022 0.11034 0.11071 0.11381 Eigenvalues --- 0.11543 0.11767 0.11942 0.11953 0.12300 Eigenvalues --- 0.12518 0.13076 0.13249 0.14013 0.14160 Eigenvalues --- 0.14897 0.15212 0.15836 0.16616 0.16887 Eigenvalues --- 0.17722 0.18132 0.18240 0.18499 0.18935 Eigenvalues --- 0.19318 0.20202 0.21430 0.22217 0.24775 Eigenvalues --- 0.25037 0.25107 0.25943 0.29495 0.32062 Eigenvalues --- 0.33640 0.38251 0.44546 0.48242 0.51425 Eigenvalues --- 0.54566 0.58885 0.78665 0.79616 0.84548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-4.02647628D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21932 0.01480 -0.43360 0.09073 0.10875 Iteration 1 RMS(Cart)= 0.00161832 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.59272 0.00000 -0.00018 0.00017 -0.00001 5.59271 R2 5.21781 0.00003 -0.00006 0.00015 0.00009 5.21790 R3 5.24652 0.00005 0.00025 0.00036 0.00061 5.24713 R4 5.25753 0.00004 0.00008 0.00049 0.00057 5.25810 R5 5.10347 0.00000 0.00015 -0.00002 0.00014 5.10361 R6 5.11931 0.00002 0.00011 0.00012 0.00022 5.11953 R7 5.13457 0.00001 0.00010 0.00018 0.00027 5.13484 R8 5.10432 0.00000 0.00007 -0.00002 0.00005 5.10437 R9 5.13035 0.00000 -0.00001 0.00002 0.00001 5.13036 R10 5.09855 0.00000 0.00001 -0.00003 -0.00002 5.09853 R11 5.12638 0.00000 -0.00003 -0.00001 -0.00003 5.12635 R12 5.09688 0.00000 0.00017 0.00008 0.00024 5.09713 R13 5.12893 -0.00001 0.00007 -0.00001 0.00006 5.12899 R14 5.13717 0.00002 0.00015 0.00027 0.00042 5.13759 R15 5.05805 0.00004 0.00063 0.00020 0.00083 5.05888 R16 5.21203 -0.00002 0.00045 -0.00023 0.00021 5.21224 R17 5.10419 -0.00004 -0.00036 -0.00032 -0.00068 5.10351 R18 5.24115 0.00005 0.00008 0.00022 0.00030 5.24145 R19 5.06894 0.00000 -0.00021 -0.00015 -0.00036 5.06858 R20 5.12767 0.00002 -0.00010 0.00010 0.00000 5.12768 R21 5.25105 0.00002 -0.00009 -0.00015 -0.00024 5.25080 R22 5.08181 -0.00003 -0.00028 -0.00005 -0.00033 5.08148 R23 5.08844 -0.00002 -0.00014 -0.00006 -0.00020 5.08824 R24 5.25488 0.00000 0.00008 0.00001 0.00009 5.25497 R25 5.12012 -0.00003 -0.00009 -0.00016 -0.00025 5.11987 R26 5.11426 -0.00005 -0.00015 -0.00014 -0.00029 5.11397 R27 5.24865 -0.00002 0.00005 -0.00014 -0.00009 5.24856 R28 5.06354 0.00003 0.00033 0.00012 0.00045 5.06400 R29 5.04884 0.00002 0.00020 0.00003 0.00022 5.04906 R30 5.24404 -0.00002 0.00003 -0.00010 -0.00007 5.24397 R31 5.14366 -0.00005 -0.00036 -0.00039 -0.00075 5.14291 R32 5.07853 0.00000 0.00000 0.00007 0.00007 5.07860 R33 5.10015 0.00001 -0.00016 0.00002 -0.00015 5.10000 R34 5.05394 0.00002 0.00017 0.00009 0.00026 5.05420 R35 5.07040 0.00000 0.00029 0.00004 0.00033 5.07073 R36 5.08342 -0.00001 -0.00011 0.00005 -0.00006 5.08337 R37 5.09663 0.00002 -0.00008 0.00015 0.00007 5.09671 R38 3.67372 0.00001 0.00030 0.00027 0.00057 3.67429 R39 2.46044 0.00007 -0.00006 0.00026 0.00020 2.46064 R40 2.78470 0.00005 0.00016 0.00002 0.00018 2.78488 R41 2.76947 -0.00007 -0.00005 -0.00030 -0.00036 2.76911 R42 2.59893 0.00001 0.00022 -0.00016 0.00006 2.59899 R43 2.33995 0.00003 0.00001 -0.00001 0.00000 2.33994 R44 2.58206 -0.00005 -0.00005 -0.00007 -0.00012 2.58195 R45 2.33956 0.00009 0.00013 0.00002 0.00015 2.33971 R46 1.87848 0.00016 0.00019 0.00015 0.00033 1.87882 R47 1.86111 0.00005 0.00013 0.00003 0.00015 1.86127 A1 1.89989 -0.00004 -0.00008 0.00011 0.00003 1.89991 A2 1.51084 0.00001 -0.00014 -0.00002 -0.00015 1.51068 A3 1.63193 0.00002 -0.00032 -0.00016 -0.00049 1.63144 A4 2.06171 0.00000 0.00022 0.00035 0.00056 2.06228 A5 2.06149 -0.00001 -0.00004 -0.00015 -0.00019 2.06130 A6 2.09807 0.00001 0.00003 -0.00018 -0.00015 2.09793 A7 2.23081 -0.00001 0.00007 0.00013 0.00020 2.23100 A8 1.83826 0.00001 0.00002 0.00001 0.00004 1.83830 A9 2.20523 -0.00001 -0.00005 -0.00014 -0.00019 2.20504 A10 2.22837 0.00000 -0.00005 -0.00009 -0.00014 2.22823 A11 1.81502 0.00000 -0.00001 0.00003 0.00002 1.81504 A12 2.22917 0.00000 0.00001 0.00005 0.00007 2.22924 A13 2.22481 0.00000 0.00000 -0.00001 -0.00001 2.22481 A14 2.21406 0.00000 0.00004 0.00007 0.00011 2.21417 A15 1.83538 0.00000 -0.00002 -0.00005 -0.00007 1.83530 A16 2.17583 0.00001 -0.00012 -0.00055 -0.00066 2.17517 A17 1.76336 -0.00001 -0.00014 -0.00008 -0.00022 1.76314 A18 2.24464 -0.00001 -0.00013 0.00027 0.00013 2.24477 A19 1.76131 0.00004 0.00006 0.00019 0.00025 1.76156 A20 2.21507 0.00000 0.00028 0.00048 0.00077 2.21584 A21 2.19968 -0.00004 -0.00032 -0.00054 -0.00086 2.19882 A22 1.73781 0.00004 0.00002 0.00010 0.00012 1.73793 A23 2.24279 -0.00003 -0.00001 -0.00017 -0.00018 2.24261 A24 2.22559 -0.00001 0.00002 0.00013 0.00015 2.22575 A25 2.21948 0.00000 -0.00007 0.00001 -0.00006 2.21941 A26 2.24467 0.00002 0.00010 0.00006 0.00016 2.24483 A27 1.73848 -0.00002 0.00008 0.00005 0.00013 1.73860 A28 1.75273 0.00002 0.00008 0.00021 0.00029 1.75302 A29 2.21160 -0.00002 -0.00014 -0.00044 -0.00058 2.21101 A30 2.22247 0.00000 0.00000 0.00032 0.00032 2.22279 A31 2.21637 -0.00002 -0.00027 -0.00031 -0.00058 2.21578 A32 2.24132 0.00001 0.00018 0.00039 0.00057 2.24189 A33 1.74506 0.00001 0.00015 0.00001 0.00015 1.74521 A34 2.35463 0.00001 0.00013 -0.00006 0.00007 2.35470 A35 2.38668 -0.00003 0.00008 -0.00004 0.00004 2.38672 A36 2.35629 -0.00001 0.00009 -0.00017 -0.00008 2.35620 A37 1.76363 0.00010 -0.00026 0.00020 -0.00006 1.76357 A38 1.23551 -0.00011 0.00000 -0.00044 -0.00044 1.23507 A39 2.41676 0.00014 -0.00001 0.00042 0.00041 2.41717 A40 2.62367 -0.00003 0.00008 -0.00002 0.00006 2.62373 A41 2.60703 0.00011 0.00026 -0.00015 0.00011 2.60714 A42 1.93592 0.00003 0.00018 -0.00015 0.00003 1.93595 A43 2.16664 0.00000 0.00000 0.00004 0.00004 2.16668 A44 2.18062 -0.00002 -0.00017 0.00010 -0.00007 2.18055 A45 1.92183 0.00005 -0.00008 0.00036 0.00028 1.92211 A46 2.15658 -0.00003 0.00006 -0.00017 -0.00011 2.15647 A47 2.20451 -0.00003 0.00005 -0.00020 -0.00015 2.20436 A48 2.00311 0.00000 -0.00010 0.00000 -0.00010 2.00301 A49 1.95151 -0.00006 -0.00018 -0.00033 -0.00051 1.95101 A50 1.60181 0.00000 -0.00007 -0.00024 -0.00031 1.60150 A51 1.67436 0.00001 0.00007 0.00007 0.00013 1.67450 A52 1.87518 -0.00001 0.00000 0.00013 0.00013 1.87530 A53 1.33982 0.00001 -0.00004 0.00022 0.00018 1.34000 A54 1.88665 0.00001 -0.00003 0.00007 0.00004 1.88668 A55 1.88662 -0.00002 -0.00028 -0.00046 -0.00074 1.88588 A56 1.81340 0.00001 0.00010 -0.00003 0.00007 1.81347 A57 1.67959 0.00002 0.00007 0.00021 0.00029 1.67988 A58 1.87083 0.00000 -0.00013 -0.00004 -0.00017 1.87066 A59 1.32538 0.00000 -0.00008 0.00005 -0.00002 1.32536 A60 1.94572 0.00000 0.00001 -0.00003 -0.00002 1.94570 A61 1.96971 0.00000 0.00001 0.00000 0.00001 1.96972 A62 1.94490 0.00000 0.00002 -0.00008 -0.00006 1.94484 A63 1.67881 -0.00001 0.00004 0.00004 0.00008 1.67889 A64 1.87197 0.00001 -0.00002 0.00009 0.00008 1.87205 A65 1.33747 0.00001 -0.00013 0.00004 -0.00009 1.33737 A66 1.59900 0.00001 0.00006 0.00011 0.00016 1.59916 A67 1.66948 -0.00001 -0.00012 -0.00020 -0.00032 1.66916 A68 1.87187 0.00000 -0.00008 0.00006 -0.00002 1.87185 A69 1.32828 -0.00002 -0.00011 -0.00009 -0.00020 1.32808 A70 1.92275 0.00000 -0.00017 -0.00020 -0.00037 1.92238 A71 1.86887 -0.00001 -0.00015 -0.00023 -0.00038 1.86849 A72 1.83035 0.00001 0.00015 0.00004 0.00018 1.83053 A73 1.66614 0.00001 0.00005 0.00023 0.00027 1.66641 A74 1.86161 0.00002 -0.00010 -0.00001 -0.00011 1.86150 A75 1.35198 -0.00001 -0.00013 -0.00016 -0.00029 1.35169 A76 1.61938 0.00001 0.00026 0.00027 0.00053 1.61991 A77 1.92246 -0.00002 0.00013 0.00052 0.00065 1.92311 A78 1.93575 -0.00001 -0.00016 -0.00015 -0.00031 1.93544 A79 1.81722 0.00004 0.00020 0.00011 0.00032 1.81754 A80 1.64970 0.00000 -0.00008 -0.00017 -0.00025 1.64946 A81 1.86378 0.00002 -0.00009 0.00005 -0.00004 1.86374 A82 1.34098 0.00001 0.00010 -0.00006 0.00004 1.34102 D1 2.44573 -0.00001 -0.00006 -0.00045 -0.00051 2.44521 D2 -1.76764 -0.00001 0.00011 -0.00008 0.00003 -1.76761 D3 0.32832 0.00000 0.00015 -0.00025 -0.00010 0.32822 D4 -2.22764 0.00000 0.00008 0.00004 0.00012 -2.22752 D5 2.10287 -0.00001 0.00012 0.00026 0.00038 2.10325 D6 2.37376 0.00000 0.00021 -0.00014 0.00006 2.37383 D7 0.42109 0.00000 0.00024 0.00008 0.00032 0.42141 D8 -0.39832 -0.00001 -0.00040 -0.00016 -0.00056 -0.39888 D9 -2.35099 -0.00002 -0.00036 0.00006 -0.00030 -2.35129 D10 -2.34233 0.00002 -0.00014 -0.00051 -0.00064 -2.34298 D11 1.95979 0.00002 -0.00015 -0.00033 -0.00047 1.95932 D12 -0.42990 -0.00001 -0.00028 -0.00035 -0.00063 -0.43053 D13 -2.41096 -0.00002 -0.00029 -0.00017 -0.00046 -2.41141 D14 2.33418 0.00000 0.00032 -0.00032 0.00001 2.33418 D15 0.35312 -0.00001 0.00031 -0.00014 0.00018 0.35330 D16 -1.91251 -0.00002 0.00010 0.00000 0.00010 -1.91242 D17 2.36825 -0.00004 -0.00013 -0.00036 -0.00049 2.36775 D18 2.38857 0.00002 0.00041 0.00002 0.00042 2.38899 D19 0.38614 -0.00001 0.00018 -0.00035 -0.00017 0.38598 D20 -0.37556 0.00001 -0.00025 -0.00012 -0.00037 -0.37593 D21 -2.37798 -0.00002 -0.00048 -0.00048 -0.00096 -2.37894 D22 -1.57122 0.00001 0.00011 0.00042 0.00054 -1.57068 D23 -0.22433 0.00002 0.00005 0.00054 0.00059 -0.22374 D24 1.43339 0.00001 0.00041 0.00046 0.00087 1.43427 D25 2.78028 0.00002 0.00035 0.00058 0.00092 2.78121 D26 0.37680 0.00000 -0.00007 -0.00016 -0.00023 0.37657 D27 2.58121 0.00000 -0.00003 -0.00029 -0.00032 2.58089 D28 -2.60054 0.00000 -0.00043 -0.00023 -0.00066 -2.60120 D29 -0.39613 0.00000 -0.00039 -0.00035 -0.00075 -0.39687 D30 -1.41156 0.00001 0.00019 0.00046 0.00065 -1.41091 D31 -2.76584 0.00001 0.00010 0.00058 0.00068 -2.76516 D32 1.59569 0.00001 0.00049 0.00053 0.00102 1.59670 D33 0.24141 0.00000 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0.00076 0.24480 D52 -1.41408 0.00000 0.00000 0.00021 0.00021 -1.41387 D53 -2.76106 0.00002 0.00015 0.00036 0.00051 -2.76055 D54 -1.56756 0.00001 0.00016 0.00025 0.00041 -1.56715 D55 -0.19709 0.00001 0.00003 0.00015 0.00018 -0.19691 D56 1.43866 0.00001 0.00034 0.00030 0.00064 1.43930 D57 2.80913 0.00001 0.00020 0.00020 0.00041 2.80954 D58 -1.04856 0.00001 0.00058 0.00054 0.00112 -1.04744 D59 1.66022 -0.00001 -0.00024 -0.00009 -0.00033 1.65989 D60 0.84047 -0.00002 -0.00038 -0.00031 -0.00069 0.83978 D61 2.91684 -0.00002 -0.00040 -0.00016 -0.00056 2.91628 D62 -1.74627 0.00001 0.00068 0.00067 0.00135 -1.74493 D63 0.33010 0.00001 0.00066 0.00082 0.00148 0.33158 D64 -2.24487 0.00001 0.00024 0.00009 0.00033 -2.24454 D65 -0.39129 0.00002 0.00017 0.00017 0.00034 -0.39095 D66 0.43950 -0.00001 -0.00063 -0.00087 -0.00149 0.43801 D67 2.29308 0.00001 -0.00070 -0.00078 -0.00148 2.29160 D68 -1.66924 0.00004 -0.00003 -0.00004 -0.00007 -1.66930 D69 1.00811 0.00004 -0.00010 0.00004 -0.00005 1.00806 D70 2.23059 0.00000 -0.00007 0.00003 -0.00004 2.23055 D71 0.37690 0.00001 0.00008 0.00012 0.00020 0.37710 D72 -0.45241 -0.00001 -0.00023 -0.00043 -0.00065 -0.45306 D73 -2.30610 0.00000 -0.00008 -0.00034 -0.00041 -2.30651 D74 -0.81891 -0.00002 0.00002 0.00027 0.00029 -0.81862 D75 -2.88620 -0.00001 -0.00016 -0.00033 -0.00050 -2.88670 D76 1.74789 0.00001 0.00009 0.00066 0.00075 1.74864 D77 -0.31939 0.00001 -0.00010 0.00005 -0.00005 -0.31944 D78 1.67160 -0.00003 0.00010 -0.00006 0.00004 1.67164 D79 -1.07573 -0.00003 0.00002 -0.00026 -0.00024 -1.07597 D80 -2.24954 -0.00001 -0.00012 -0.00018 -0.00030 -2.24984 D81 -0.38964 -0.00001 -0.00014 -0.00006 -0.00019 -0.38983 D82 0.50335 -0.00001 -0.00005 -0.00008 -0.00013 0.50322 D83 2.36325 -0.00002 -0.00007 0.00005 -0.00002 2.36322 D84 0.89200 0.00003 0.00033 0.00058 0.00092 0.89291 D85 2.89348 0.00001 0.00005 0.00008 0.00013 2.89361 D86 -1.75173 0.00002 0.00024 0.00036 0.00060 -1.75113 D87 0.24975 0.00000 -0.00005 -0.00014 -0.00019 0.24956 D88 1.75036 0.00001 0.00011 0.00027 0.00038 1.75074 D89 -0.25114 0.00001 0.00022 0.00040 0.00062 -0.25052 D90 -0.88268 0.00000 -0.00021 -0.00010 -0.00031 -0.88300 D91 -2.88418 0.00000 -0.00010 0.00002 -0.00008 -2.88426 D92 -0.50103 -0.00001 -0.00023 -0.00034 -0.00057 -0.50160 D93 -2.35658 -0.00002 -0.00020 -0.00043 -0.00063 -2.35721 D94 2.24440 0.00000 0.00004 -0.00005 -0.00001 2.24439 D95 0.38884 -0.00001 0.00007 -0.00013 -0.00007 0.38878 D96 1.06129 0.00002 0.00026 0.00054 0.00080 1.06209 D97 -1.67584 0.00001 0.00005 0.00025 0.00030 -1.67554 D98 1.67623 0.00000 -0.00013 -0.00010 -0.00023 1.67599 D99 -1.02953 0.00000 -0.00003 -0.00042 -0.00044 -1.02997 D100 -2.23842 0.00001 0.00005 0.00001 0.00006 -2.23835 D101 -0.38124 0.00002 -0.00001 0.00012 0.00011 -0.38113 D102 0.46350 0.00001 -0.00010 0.00006 -0.00004 0.46346 D103 2.32068 0.00001 -0.00016 0.00017 0.00001 2.32068 D104 0.86585 0.00001 0.00008 0.00036 0.00044 0.86629 D105 2.87144 0.00000 -0.00010 0.00002 -0.00008 2.87136 D106 -1.72629 0.00000 0.00021 0.00007 0.00028 -1.72601 D107 0.27930 -0.00001 0.00003 -0.00027 -0.00024 0.27906 D108 1.79249 0.00001 0.00004 0.00027 0.00031 1.79280 D109 -0.25036 0.00001 0.00024 0.00059 0.00082 -0.24954 D110 -0.84258 0.00001 -0.00015 0.00001 -0.00014 -0.84272 D111 -2.88543 0.00001 0.00004 0.00033 0.00037 -2.88506 D112 -0.50633 0.00000 -0.00031 -0.00051 -0.00083 -0.50716 D113 -2.35448 -0.00002 -0.00020 -0.00045 -0.00065 -2.35513 D114 2.23902 0.00000 -0.00012 -0.00019 -0.00031 2.23872 D115 0.39088 -0.00002 0.00000 -0.00013 -0.00013 0.39075 D116 1.09005 -0.00001 -0.00008 0.00018 0.00010 1.09014 D117 -1.64715 0.00000 -0.00013 0.00008 -0.00005 -1.64720 D118 -0.01643 0.00003 0.00011 0.00066 0.00076 -0.01567 D119 -1.62468 0.00002 0.00005 0.00055 0.00059 -1.62408 D120 0.02497 -0.00004 -0.00008 -0.00087 -0.00094 0.02403 D121 1.63546 -0.00001 0.00001 -0.00061 -0.00060 1.63485 D122 0.01693 0.00000 0.00003 0.00030 0.00033 0.01726 D123 1.62298 0.00001 0.00006 0.00049 0.00055 1.62353 D124 -0.03727 -0.00001 -0.00023 -0.00067 -0.00090 -0.03817 D125 -1.62205 -0.00001 -0.00020 -0.00046 -0.00066 -1.62271 D126 0.01160 0.00001 0.00029 0.00009 0.00038 0.01197 D127 1.62461 0.00001 0.00029 0.00013 0.00042 1.62503 D128 -0.02932 -0.00002 -0.00050 -0.00034 -0.00084 -0.03016 D129 -1.62958 -0.00001 -0.00036 -0.00008 -0.00044 -1.63002 D130 -1.87993 0.00004 0.00097 0.00021 0.00119 -1.87874 D131 1.15494 0.00003 0.00150 -0.00015 0.00134 1.15628 D132 3.08143 -0.00001 -0.00124 0.00029 -0.00094 3.08049 D133 0.08300 -0.00002 -0.00192 0.00071 -0.00121 0.08179 D134 -0.04745 0.00004 -0.00040 0.00047 0.00007 -0.04738 D135 3.11742 -0.00001 -0.00123 0.00060 -0.00062 3.11680 D136 2.88952 0.00003 0.00059 -0.00020 0.00039 2.88990 D137 -0.22880 -0.00002 -0.00024 -0.00007 -0.00031 -0.22910 D138 -2.93315 0.00000 0.00247 -0.00063 0.00184 -2.93131 D139 0.20873 0.00000 0.00220 -0.00058 0.00162 0.21035 D140 3.12234 0.00001 -0.00015 0.00054 0.00039 3.12273 D141 -0.01953 0.00001 0.00012 0.00049 0.00061 -0.01892 D142 -2.95506 -0.00004 -0.00004 -0.00067 -0.00071 -2.95577 D143 0.16245 0.00001 0.00081 -0.00080 0.00001 0.16247 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.012842 0.001800 NO RMS Displacement 0.001618 0.001200 NO Predicted change in Energy=-6.766257D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.356365 0.136549 2.686854 2 48 0 -1.897211 0.201056 -2.877736 3 48 0 2.330663 1.524676 -2.192461 4 48 0 1.312007 -2.835001 -1.933790 5 48 0 -3.859642 -1.298173 0.295601 6 48 0 -2.884753 2.810045 0.094795 7 48 0 0.788689 3.915887 0.718712 8 48 0 3.812372 1.074118 1.580154 9 48 0 2.968942 -2.711811 1.767585 10 48 0 -1.055740 -3.919790 1.184262 11 48 0 -0.943084 4.380078 -2.164385 12 48 0 -2.882080 -3.851663 -1.694512 13 48 0 5.101627 -1.320994 -0.447080 14 16 0 -1.233139 -0.203121 5.493052 15 6 0 -3.143711 -0.475222 5.256040 16 6 0 -2.938268 0.706713 5.762330 17 6 0 -3.470944 1.994390 6.215537 18 6 0 -4.051288 -1.475898 4.667205 19 8 0 -3.330144 -2.478721 4.083171 20 8 0 -2.456686 2.899728 6.423297 21 1 0 -3.863398 -3.103144 3.522613 22 1 0 -2.802121 3.775727 6.712099 23 8 0 -5.285374 -1.379218 4.692181 24 8 0 -4.675121 2.227115 6.385970 25 34 0 -1.606661 5.162291 0.451173 26 34 0 1.719387 4.138263 -1.889928 27 34 0 1.548562 2.132680 2.582445 28 34 0 -2.969098 2.671572 -2.674117 29 34 0 0.719922 -0.460967 -3.105283 30 34 0 4.752628 1.282111 -1.028592 31 34 0 5.115749 -1.171760 2.353221 32 34 0 3.642883 -3.563659 -0.788623 33 34 0 0.511730 -2.497804 2.815143 34 34 0 -0.420964 -4.842041 -1.354847 35 34 0 -3.772305 -3.917053 1.020265 36 34 0 -2.920352 0.722775 1.778868 37 34 0 -3.960950 -1.514556 -2.452231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.774343 0.000000 3 Cd 5.740621 4.482910 0.000000 4 Cd 5.741422 4.517494 4.484568 0.000000 5 Cd 4.477663 4.021057 7.244225 5.837635 0.000000 6 Cd 4.501011 4.076519 5.838173 7.320826 4.227078 7 Cd 4.412271 5.826531 4.070687 7.272146 6.998030 8 Cd 4.413864 7.296187 4.078122 5.820724 8.132505 9 Cd 4.473910 7.330978 5.834139 4.057189 7.127037 10 Cd 4.381870 5.847159 7.246529 4.062664 3.940109 11 Cd 6.471963 4.345510 4.344138 7.562802 6.841080 12 Cd 6.440608 4.335264 7.505042 4.322178 3.381788 13 Cd 6.460314 7.563627 4.338482 4.343241 8.992021 14 S 2.959536 8.406810 8.645985 8.280250 5.925466 15 C 3.839827 8.256478 9.457723 8.781551 5.078952 16 C 4.055843 8.717238 9.576502 9.478335 5.895220 17 C 5.060018 9.401081 10.226129 10.611841 6.785109 18 C 4.491572 8.023613 9.838076 8.613084 4.379410 19 O 4.199130 7.595310 9.351763 7.607912 4.002468 20 O 5.099756 9.700777 9.951922 10.813467 7.559055 21 H 4.846996 7.466465 9.614841 7.525228 3.697504 22 H 5.952137 10.274341 10.521592 11.635256 8.248288 23 O 5.532992 8.442781 10.669344 9.462993 4.622682 24 O 6.058512 9.881192 11.097923 11.431934 7.084155 25 Se 5.640886 5.981631 5.976919 8.841004 6.843809 26 Se 6.424127 5.436649 2.701115 6.985291 8.090547 27 Se 2.761194 6.739296 4.876585 6.717901 6.800668 28 Se 6.480179 2.700714 5.443788 7.014149 5.036980 29 Se 5.921509 2.709139 2.714868 2.712747 5.765356 30 Se 6.420176 6.986298 2.698026 5.441310 9.087494 31 Se 5.636224 8.856023 5.974169 5.967687 9.209095 32 Se 6.462544 7.016417 5.439102 2.697282 7.911754 33 Se 2.776663 6.745050 6.675698 4.827681 5.186144 34 Se 6.412946 5.470952 6.986281 2.714143 5.206485 35 Se 5.556784 5.972371 8.785228 5.978922 2.718694 36 Se 2.782468 4.796141 6.632318 6.659915 2.677046 37 Se 6.490714 2.717241 6.992052 5.460443 2.758200 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.886687 0.000000 8 Cd 7.076101 4.237970 0.000000 9 Cd 8.219176 7.055495 3.883267 0.000000 10 Cd 7.058534 8.063280 6.985295 4.242350 0.000000 11 Cd 3.367339 3.395108 6.896761 9.003290 8.950639 12 Cd 6.897824 8.923733 8.933221 6.893463 3.409912 13 Cd 9.007850 6.883707 3.392406 3.374531 6.879548 14 S 6.399076 6.621808 6.511473 6.150618 5.693045 15 C 6.123601 7.438612 8.018708 7.384861 5.727482 16 C 6.045480 7.044650 7.949637 7.908187 6.775481 17 C 6.202613 7.214688 8.682187 9.132620 8.131695 18 C 6.374719 8.251504 8.824376 7.695381 5.203538 19 O 6.639019 8.317174 8.360819 6.715263 3.956421 20 O 6.343597 6.641335 8.129574 9.088590 8.712977 21 H 6.904599 8.875278 8.952100 7.064993 3.744027 22 H 6.687906 6.988152 8.796992 9.992074 9.634719 23 O 6.666998 8.984477 9.923333 8.857922 6.053908 24 O 6.566895 8.051272 9.821548 10.205595 8.828484 25 Se 2.700664 2.713449 6.881401 9.201661 9.128260 26 Se 5.186655 2.778606 5.080456 7.865259 9.060033 27 Se 5.128499 2.689003 2.692578 5.113763 6.735703 28 Se 2.773654 5.213499 8.163272 9.163506 7.873632 29 Se 5.825263 5.812445 5.820055 5.819727 5.789354 30 Se 7.869318 5.069778 2.780808 5.191488 8.105160 31 Se 9.217553 6.875988 2.709316 2.706198 6.856049 32 Se 9.165946 8.146293 5.210452 2.777417 5.108440 33 Se 6.863646 6.753307 5.017774 2.679751 2.671849 34 Se 8.168607 9.080980 7.844507 5.077294 2.774989 35 Se 6.848218 9.069099 9.096845 6.888795 2.721513 36 Se 2.682175 5.007682 6.744813 6.817646 5.038229 37 Se 5.133002 7.880587 9.131587 8.201443 5.239225 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.470067 0.000000 13 Cd 8.484686 8.467582 0.000000 14 S 8.928952 8.227511 8.755802 0.000000 15 C 9.136707 7.731687 10.061139 1.944351 0.000000 16 C 8.961428 8.739934 10.358971 1.951352 1.302116 17 C 9.072193 9.853526 11.352146 3.218511 2.669588 18 C 9.519664 6.890773 10.485979 3.200617 1.473694 19 O 9.579830 5.955448 9.641487 3.400522 2.329032 20 O 8.844813 10.566980 11.051908 3.462672 3.636589 21 H 9.842194 5.361125 9.965249 4.383038 3.229348 22 H 9.089183 11.351413 11.819461 4.447360 4.506368 23 O 9.951757 7.258006 11.589011 4.294789 2.392042 24 O 9.574545 10.269407 12.444455 4.307040 3.305236 25 Se 2.809508 9.353182 9.372351 7.372090 7.565105 26 Se 2.687481 9.222288 6.582161 9.059438 9.797899 27 Se 5.813046 8.586927 5.807767 4.654616 5.997223 28 Se 2.698805 6.596953 9.275606 8.830632 8.533475 29 Se 5.204479 5.144074 5.196636 8.821127 9.210840 30 Se 6.582444 9.224307 2.690002 8.975920 10.243875 31 Se 9.377694 9.355816 2.804310 7.148788 8.782381 32 Se 9.275063 6.593839 2.697061 8.632975 9.598659 33 Se 8.614954 5.804125 5.752750 3.934633 4.838498 34 Se 9.272294 2.674568 6.612172 8.311012 8.377726 35 Se 9.326783 2.857760 9.361586 6.344011 5.493917 36 Se 5.730157 5.743807 8.572280 4.183197 3.684537 37 Se 6.628505 2.683313 9.283771 8.502255 7.820840 16 17 18 19 20 16 C 0.000000 17 C 1.465351 0.000000 18 C 2.683636 3.844091 0.000000 19 O 3.622172 4.957372 1.366308 0.000000 20 O 2.340537 1.375325 4.977220 5.930163 0.000000 21 H 4.515219 5.778470 1.998329 0.994227 6.813756 22 H 3.215500 1.966483 5.772484 6.805012 0.984939 23 O 3.317414 4.122378 1.238119 2.324376 5.413651 24 O 2.391068 1.238245 4.129846 5.408950 2.318459 25 Se 7.059302 6.836596 8.235088 8.634053 6.442670 26 Se 9.593036 9.860745 10.383423 10.245007 9.385268 27 Se 5.681258 6.197897 6.980428 6.878879 5.602010 28 Se 8.662289 8.929523 8.501038 8.503930 9.114689 29 Se 9.663353 10.510463 9.176387 8.494012 10.591456 30 Se 10.276068 10.982344 10.842400 10.276438 10.493881 31 Se 8.945271 9.933443 9.459471 8.719747 9.512324 32 Se 10.220696 11.426142 9.660490 8.575231 11.445170 33 Se 5.554937 6.899578 5.029469 4.045770 7.138881 34 Se 9.369082 10.646590 7.795850 6.604593 11.161482 35 Se 6.675478 7.875712 4.397412 3.412580 8.797278 36 Se 3.983535 4.648031 3.802062 3.965769 5.150226 37 Se 8.570818 9.363921 7.120114 6.636190 10.026151 21 22 23 24 25 21 H 0.000000 22 H 7.656238 0.000000 23 O 2.522265 6.067954 0.000000 24 O 6.104864 2.452078 4.030753 0.000000 25 Se 9.101869 6.523104 8.620349 7.297432 0.000000 26 Se 10.625491 9.724728 11.083024 10.631684 4.194280 27 Se 7.588615 6.219493 7.967879 7.294515 4.865829 28 Se 8.517428 9.452412 8.719884 9.230018 4.222245 29 Se 8.480384 11.257680 9.884695 11.243493 7.048574 30 Se 10.685496 11.100029 11.856280 12.031259 7.595134 31 Se 9.258661 10.303889 10.662886 11.120996 9.430206 32 Se 8.668511 12.315255 10.701625 12.417610 10.258510 33 Se 4.473108 8.094755 6.195233 7.872680 8.291742 34 Se 6.218017 12.042070 8.498245 11.313313 10.234952 35 Se 2.632963 9.618580 4.713061 8.207111 9.351383 36 Se 4.309018 5.802695 4.301058 5.154381 4.816415 37 Se 6.183194 10.644948 7.267395 9.624133 7.651974 26 27 28 29 30 26 Se 0.000000 27 Se 4.904454 0.000000 28 Se 4.974739 6.952057 0.000000 29 Se 4.860961 6.305862 4.858762 0.000000 30 Se 4.254416 4.901948 8.016446 4.859391 0.000000 31 Se 7.598417 4.867925 10.266941 7.044415 4.194043 32 Se 8.014507 6.942519 9.281783 4.851527 4.977008 33 Se 8.223959 4.750847 8.304852 6.264462 6.859101 34 Se 9.247339 8.247911 8.042875 4.853808 8.023573 35 Se 10.174283 8.206784 7.596287 7.010333 10.193311 36 Se 6.830285 4.754446 4.860993 6.205462 8.189585 37 Se 8.033478 8.306926 4.307745 4.842219 9.261454 31 32 33 34 35 31 Se 0.000000 32 Se 4.214464 0.000000 33 Se 4.813393 4.891554 0.000000 34 Se 7.607622 4.297641 4.873826 0.000000 35 Se 9.397389 7.640810 4.856831 4.210493 0.000000 36 Se 8.276356 8.248733 4.819251 6.858155 4.778003 37 Se 10.276008 8.048894 6.979747 4.980754 4.226797 36 37 36 Se 0.000000 37 Se 4.898029 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.543787 0.020383 2.503545 2 48 0 -1.585744 0.653247 -3.140642 3 48 0 2.577704 1.826060 -1.963059 4 48 0 1.497549 -2.518648 -2.224054 5 48 0 -3.835719 -1.110668 -0.313079 6 48 0 -2.806735 2.979000 -0.023261 7 48 0 0.807776 3.951259 1.023809 8 48 0 3.715468 0.984125 1.861561 9 48 0 2.821758 -2.785952 1.601623 10 48 0 -1.147188 -3.857328 0.554172 11 48 0 -0.657598 4.724991 -1.939429 12 48 0 -2.711012 -3.476402 -2.451964 13 48 0 5.155464 -1.226137 -0.271411 14 16 0 -1.668593 -0.573976 5.175698 15 6 0 -3.553287 -0.786579 4.747648 16 6 0 -3.381871 0.336629 5.383672 17 6 0 -3.939916 1.583796 5.913212 18 6 0 -4.414978 -1.708482 3.986491 19 8 0 -3.654855 -2.662954 3.371679 20 8 0 -2.939197 2.445868 6.296505 21 1 0 -4.142527 -3.220078 2.708145 22 1 0 -3.300232 3.295890 6.638881 23 8 0 -5.645432 -1.591995 3.913320 24 8 0 -5.152112 1.820988 6.000220 25 34 0 -1.542214 5.261611 0.672625 26 34 0 1.967672 4.408724 -1.459338 27 34 0 1.382351 1.981833 2.762186 28 34 0 -2.647212 3.111619 -2.789147 29 34 0 1.034654 -0.031591 -3.203476 30 34 0 4.884753 1.427110 -0.622273 31 34 0 4.923325 -1.349804 2.520537 32 34 0 3.710767 -3.397821 -0.957542 33 34 0 0.283740 -2.629502 2.447229 34 34 0 -0.299391 -4.540195 -1.998374 35 34 0 -3.838447 -3.788700 0.155363 36 34 0 -3.011562 0.739079 1.437856 37 34 0 -3.695718 -1.057312 -3.067207 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148773 0.0144198 0.0118233 Standard basis: LANL2DZ (5D, 7F) There are 422 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. 422 basis functions, 844 primitive gaussians, 448 cartesian basis functions 149 alpha electrons 149 beta electrons nuclear repulsion energy 4076.3536609213 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14592 LenP2D= 38421. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 422 RedAO= T NBF= 422 NBsUse= 422 1.00D-06 NBFU= 422 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: 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) 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) 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(RB3LYP) = -1210.39856839 A.U. after 9 cycles Convg = 0.4060D-08 -V/T = 2.1787 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 58976 LenC2= 14592 LenP2D= 38421. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 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 -0.000010515 -0.000033316 -0.000000748 2 48 -0.000020714 0.000010532 -0.000011991 3 48 0.000004710 -0.000002884 0.000001085 4 48 -0.000007659 -0.000019752 0.000003435 5 48 -0.000009575 -0.000002768 -0.000008620 6 48 0.000037907 0.000046387 0.000029132 7 48 0.000023746 -0.000018047 -0.000010226 8 48 -0.000011359 -0.000024895 0.000016958 9 48 0.000037818 0.000010338 -0.000025217 10 48 -0.000034862 -0.000005361 -0.000008960 11 48 0.000012513 0.000007600 -0.000022953 12 48 -0.000031741 -0.000002016 -0.000015562 13 48 0.000011767 0.000016840 0.000024718 14 16 -0.000010197 0.000042699 -0.000016745 15 6 0.000062864 -0.000038147 0.000000359 16 6 -0.000049854 -0.000096994 -0.000022473 17 6 0.000059995 -0.000005378 -0.000019463 18 6 0.000001373 0.000008933 0.000014709 19 8 -0.000007925 0.000004681 0.000009825 20 8 -0.000009785 0.000037643 0.000024551 21 1 0.000011881 0.000029011 0.000008843 22 1 0.000012319 -0.000006031 -0.000005548 23 8 -0.000002892 0.000019060 0.000001236 24 8 -0.000046202 0.000024778 0.000016884 25 34 -0.000028551 -0.000005845 0.000018953 26 34 -0.000011946 -0.000001656 0.000004908 27 34 0.000005278 0.000041780 0.000003566 28 34 -0.000006948 -0.000029850 -0.000001169 29 34 0.000003473 0.000010897 0.000006410 30 34 0.000002299 -0.000005731 -0.000008101 31 34 -0.000037165 0.000005586 -0.000020702 32 34 -0.000011209 -0.000011338 -0.000011660 33 34 0.000029672 -0.000012906 0.000004553 34 34 0.000020357 0.000027096 0.000016077 35 34 0.000015301 -0.000006910 0.000010999 36 34 -0.000034767 -0.000002821 -0.000034916 37 34 0.000030593 -0.000011217 0.000027850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096994 RMS 0.000023371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000068459 RMS 0.000014298 Search for a local minimum. Step number 39 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 DE= -8.83D-07 DEPred=-6.77D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 7.85D-03 DXMaxT set to 9.81D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00206 0.00286 0.00522 0.00679 0.00941 Eigenvalues --- 0.01024 0.01130 0.01301 0.01448 0.01622 Eigenvalues --- 0.01714 0.01783 0.01839 0.01870 0.02021 Eigenvalues --- 0.02084 0.02186 0.02234 0.02500 0.02751 Eigenvalues --- 0.02922 0.03285 0.03837 0.04328 0.04680 Eigenvalues --- 0.04825 0.04976 0.05016 0.06248 0.06614 Eigenvalues --- 0.06772 0.07011 0.07115 0.07403 0.07530 Eigenvalues --- 0.07635 0.07779 0.07905 0.08042 0.08069 Eigenvalues --- 0.08351 0.08479 0.08603 0.08879 0.08984 Eigenvalues --- 0.09020 0.09099 0.09136 0.09245 0.09291 Eigenvalues --- 0.09425 0.09502 0.09553 0.09755 0.09818 Eigenvalues --- 0.09966 0.10037 0.10162 0.10393 0.10562 Eigenvalues --- 0.10791 0.11025 0.11057 0.11104 0.11362 Eigenvalues --- 0.11574 0.11773 0.11930 0.11967 0.12285 Eigenvalues --- 0.12424 0.13079 0.13238 0.14014 0.14154 Eigenvalues --- 0.14854 0.15219 0.16068 0.16614 0.16942 Eigenvalues --- 0.17591 0.18099 0.18248 0.18477 0.18660 Eigenvalues --- 0.19382 0.20077 0.20851 0.22153 0.24816 Eigenvalues --- 0.25126 0.25157 0.25973 0.31583 0.31818 Eigenvalues --- 0.33768 0.38319 0.44993 0.48931 0.49533 Eigenvalues --- 0.54767 0.58994 0.78089 0.81094 0.84928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.31108110D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10977 0.05845 -0.22648 -0.04095 0.09921 Iteration 1 RMS(Cart)= 0.00032751 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.59271 0.00000 -0.00013 0.00002 -0.00010 5.59261 R2 5.21790 0.00002 0.00019 0.00012 0.00031 5.21821 R3 5.24713 0.00002 0.00038 0.00002 0.00040 5.24753 R4 5.25810 0.00002 0.00017 0.00024 0.00041 5.25851 R5 5.10361 -0.00001 0.00006 -0.00006 0.00000 5.10361 R6 5.11953 0.00000 0.00007 0.00004 0.00012 5.11965 R7 5.13484 0.00000 0.00003 0.00005 0.00008 5.13492 R8 5.10437 0.00000 0.00002 0.00000 0.00001 5.10438 R9 5.13036 0.00000 -0.00003 -0.00002 -0.00005 5.13031 R10 5.09853 0.00000 0.00003 -0.00002 0.00001 5.09854 R11 5.12635 0.00000 0.00000 0.00001 0.00001 5.12636 R12 5.09713 0.00000 0.00001 0.00006 0.00007 5.09719 R13 5.12899 -0.00001 0.00002 -0.00005 -0.00003 5.12896 R14 5.13759 0.00001 0.00015 0.00005 0.00019 5.13778 R15 5.05888 0.00000 0.00034 -0.00004 0.00030 5.05918 R16 5.21224 -0.00001 0.00015 -0.00015 0.00000 5.21225 R17 5.10351 -0.00002 -0.00026 -0.00024 -0.00050 5.10302 R18 5.24145 0.00002 -0.00010 0.00022 0.00012 5.24157 R19 5.06858 0.00001 -0.00005 0.00000 -0.00005 5.06852 R20 5.12768 0.00001 -0.00004 0.00005 0.00000 5.12768 R21 5.25080 0.00000 -0.00007 -0.00008 -0.00014 5.25066 R22 5.08148 -0.00001 -0.00023 0.00002 -0.00021 5.08127 R23 5.08824 -0.00001 -0.00016 -0.00002 -0.00018 5.08806 R24 5.25497 0.00000 0.00002 0.00005 0.00007 5.25504 R25 5.11987 -0.00002 -0.00011 -0.00014 -0.00025 5.11962 R26 5.11397 -0.00003 -0.00027 -0.00014 -0.00041 5.11356 R27 5.24856 -0.00002 0.00002 -0.00011 -0.00009 5.24846 R28 5.06400 0.00001 0.00020 0.00005 0.00024 5.06424 R29 5.04906 0.00001 0.00009 0.00006 0.00014 5.04920 R30 5.24397 0.00000 -0.00020 0.00005 -0.00015 5.24382 R31 5.14291 -0.00001 -0.00015 -0.00020 -0.00034 5.14257 R32 5.07860 -0.00001 0.00001 -0.00002 0.00000 5.07860 R33 5.10000 0.00001 0.00007 -0.00002 0.00005 5.10006 R34 5.05420 0.00001 0.00014 0.00006 0.00020 5.05440 R35 5.07073 -0.00002 0.00003 -0.00004 -0.00001 5.07072 R36 5.08337 0.00000 -0.00004 -0.00001 -0.00005 5.08331 R37 5.09671 0.00002 0.00007 0.00012 0.00019 5.09689 R38 3.67429 -0.00002 0.00002 0.00009 0.00011 3.67440 R39 2.46064 -0.00005 0.00010 -0.00012 -0.00003 2.46062 R40 2.78488 -0.00005 0.00007 -0.00015 -0.00008 2.78480 R41 2.76911 0.00005 -0.00010 0.00013 0.00002 2.76913 R42 2.59899 0.00002 0.00005 0.00003 0.00008 2.59907 R43 2.33994 0.00005 0.00003 0.00003 0.00006 2.34000 R44 2.58195 -0.00003 -0.00005 -0.00004 -0.00010 2.58185 R45 2.33971 0.00001 0.00006 0.00001 0.00007 2.33978 R46 1.87882 -0.00003 0.00013 -0.00007 0.00005 1.87887 R47 1.86127 -0.00001 0.00006 -0.00003 0.00003 1.86129 A1 1.89991 -0.00003 -0.00020 -0.00009 -0.00030 1.89962 A2 1.51068 0.00001 0.00011 -0.00006 0.00006 1.51074 A3 1.63144 0.00002 0.00003 -0.00001 0.00002 1.63146 A4 2.06228 0.00000 -0.00007 0.00022 0.00016 2.06243 A5 2.06130 0.00000 -0.00003 -0.00011 -0.00015 2.06115 A6 2.09793 0.00001 0.00013 -0.00005 0.00008 2.09801 A7 2.23100 -0.00001 -0.00005 0.00008 0.00003 2.23103 A8 1.83830 0.00001 0.00005 0.00001 0.00005 1.83835 A9 2.20504 0.00000 0.00000 -0.00009 -0.00009 2.20495 A10 2.22823 0.00000 -0.00002 -0.00007 -0.00009 2.22814 A11 1.81504 0.00000 0.00000 0.00001 0.00001 1.81505 A12 2.22924 0.00000 0.00000 0.00006 0.00006 2.22929 A13 2.22481 0.00000 -0.00005 -0.00003 -0.00007 2.22473 A14 2.21417 0.00000 -0.00001 0.00006 0.00005 2.21423 A15 1.83530 0.00000 0.00005 -0.00002 0.00003 1.83533 A16 2.17517 0.00000 0.00008 -0.00033 -0.00025 2.17492 A17 1.76314 0.00001 -0.00008 0.00008 0.00000 1.76314 A18 2.24477 -0.00001 -0.00015 0.00012 -0.00003 2.24475 A19 1.76156 0.00002 0.00011 0.00007 0.00018 1.76174 A20 2.21584 0.00001 -0.00002 0.00042 0.00040 2.21623 A21 2.19882 -0.00003 0.00003 -0.00043 -0.00040 2.19842 A22 1.73793 0.00002 0.00003 0.00004 0.00007 1.73800 A23 2.24261 -0.00001 -0.00004 -0.00010 -0.00014 2.24247 A24 2.22575 0.00000 0.00006 0.00007 0.00013 2.22588 A25 2.21941 0.00001 0.00004 -0.00003 0.00001 2.21942 A26 2.24483 0.00001 0.00003 0.00012 0.00016 2.24499 A27 1.73860 -0.00002 0.00002 -0.00004 -0.00002 1.73859 A28 1.75302 0.00001 0.00011 0.00010 0.00021 1.75323 A29 2.21101 -0.00001 -0.00009 -0.00027 -0.00036 2.21065 A30 2.22279 0.00001 -0.00002 0.00019 0.00017 2.22296 A31 2.21578 -0.00002 0.00001 -0.00032 -0.00031 2.21548 A32 2.24189 0.00001 -0.00009 0.00028 0.00018 2.24207 A33 1.74521 0.00001 0.00011 0.00008 0.00019 1.74540 A34 2.35470 0.00000 -0.00001 0.00002 0.00001 2.35471 A35 2.38672 -0.00002 -0.00016 0.00001 -0.00015 2.38657 A36 2.35620 -0.00001 -0.00006 -0.00006 -0.00012 2.35609 A37 1.76357 0.00005 -0.00011 0.00021 0.00010 1.76368 A38 1.23507 -0.00002 -0.00010 -0.00003 -0.00014 1.23493 A39 2.41717 0.00007 0.00016 0.00018 0.00034 2.41752 A40 2.62373 -0.00005 -0.00005 -0.00020 -0.00025 2.62348 A41 2.60714 0.00006 0.00015 0.00002 0.00016 2.60730 A42 1.93595 0.00002 0.00008 0.00004 0.00013 1.93608 A43 2.16668 0.00001 0.00000 0.00002 0.00001 2.16670 A44 2.18055 -0.00003 -0.00008 -0.00006 -0.00014 2.18041 A45 1.92211 -0.00002 -0.00008 0.00004 -0.00005 1.92206 A46 2.15647 -0.00001 0.00004 -0.00008 -0.00004 2.15643 A47 2.20436 0.00003 0.00005 0.00003 0.00008 2.20444 A48 2.00301 -0.00001 0.00014 -0.00017 -0.00003 2.00298 A49 1.95101 0.00001 -0.00019 0.00012 -0.00007 1.95094 A50 1.60150 0.00000 -0.00004 -0.00015 -0.00018 1.60132 A51 1.67450 0.00000 -0.00001 0.00002 0.00002 1.67451 A52 1.87530 0.00000 0.00003 0.00004 0.00007 1.87537 A53 1.34000 0.00000 -0.00001 0.00009 0.00008 1.34008 A54 1.88668 0.00001 -0.00004 0.00008 0.00004 1.88673 A55 1.88588 -0.00001 -0.00006 -0.00033 -0.00039 1.88550 A56 1.81347 0.00000 0.00000 0.00000 0.00000 1.81347 A57 1.67988 0.00001 0.00000 0.00017 0.00017 1.68005 A58 1.87066 0.00000 0.00002 -0.00005 -0.00003 1.87063 A59 1.32536 0.00000 -0.00004 -0.00001 -0.00005 1.32531 A60 1.94570 0.00001 0.00007 0.00000 0.00007 1.94577 A61 1.96972 0.00000 0.00000 0.00001 0.00001 1.96973 A62 1.94484 0.00000 0.00005 -0.00004 0.00001 1.94484 A63 1.67889 -0.00001 -0.00004 0.00002 -0.00002 1.67887 A64 1.87205 0.00001 0.00004 0.00001 0.00005 1.87210 A65 1.33737 0.00001 -0.00010 0.00000 -0.00010 1.33727 A66 1.59916 0.00001 0.00000 0.00010 0.00010 1.59926 A67 1.66916 -0.00001 -0.00003 -0.00015 -0.00018 1.66898 A68 1.87185 0.00001 0.00005 0.00002 0.00007 1.87192 A69 1.32808 -0.00001 -0.00014 -0.00010 -0.00024 1.32784 A70 1.92238 0.00001 0.00000 -0.00008 -0.00008 1.92230 A71 1.86849 -0.00001 -0.00004 -0.00020 -0.00024 1.86825 A72 1.83053 0.00001 0.00001 0.00009 0.00010 1.83063 A73 1.66641 0.00001 -0.00001 0.00018 0.00017 1.66658 A74 1.86150 0.00001 0.00009 -0.00004 0.00006 1.86156 A75 1.35169 0.00000 -0.00003 0.00004 0.00001 1.35170 A76 1.61991 0.00000 0.00013 0.00007 0.00020 1.62011 A77 1.92311 -0.00001 -0.00014 0.00024 0.00010 1.92322 A78 1.93544 -0.00001 -0.00012 -0.00012 -0.00024 1.93520 A79 1.81754 0.00003 0.00009 0.00017 0.00026 1.81780 A80 1.64946 0.00001 0.00013 -0.00009 0.00004 1.64949 A81 1.86374 0.00002 0.00010 0.00004 0.00014 1.86388 A82 1.34102 0.00001 0.00014 0.00004 0.00018 1.34120 D1 2.44521 -0.00001 0.00034 -0.00001 0.00033 2.44554 D2 -1.76761 -0.00001 0.00029 0.00019 0.00048 -1.76713 D3 0.32822 0.00000 0.00042 0.00015 0.00057 0.32878 D4 -2.22752 -0.00001 -0.00004 -0.00007 -0.00011 -2.22763 D5 2.10325 -0.00001 0.00000 0.00006 0.00006 2.10331 D6 2.37383 0.00000 -0.00004 -0.00003 -0.00007 2.37375 D7 0.42141 0.00000 0.00001 0.00009 0.00009 0.42150 D8 -0.39888 -0.00001 -0.00015 -0.00020 -0.00035 -0.39923 D9 -2.35129 -0.00001 -0.00011 -0.00008 -0.00018 -2.35148 D10 -2.34298 0.00002 0.00017 -0.00020 -0.00003 -2.34301 D11 1.95932 0.00001 0.00019 -0.00017 0.00002 1.95934 D12 -0.43053 -0.00001 0.00000 -0.00031 -0.00032 -0.43084 D13 -2.41141 -0.00002 0.00001 -0.00028 -0.00026 -2.41168 D14 2.33418 -0.00001 0.00007 -0.00016 -0.00008 2.33410 D15 0.35330 -0.00001 0.00009 -0.00012 -0.00003 0.35327 D16 -1.91242 -0.00001 -0.00007 -0.00005 -0.00013 -1.91255 D17 2.36775 -0.00003 -0.00003 -0.00034 -0.00037 2.36739 D18 2.38899 0.00001 0.00015 0.00010 0.00025 2.38924 D19 0.38598 -0.00001 0.00020 -0.00018 0.00001 0.38599 D20 -0.37593 0.00001 0.00008 -0.00013 -0.00005 -0.37597 D21 -2.37894 -0.00001 0.00013 -0.00041 -0.00028 -2.37922 D22 -1.57068 0.00000 0.00006 0.00032 0.00039 -1.57029 D23 -0.22374 0.00001 0.00002 0.00037 0.00038 -0.22335 D24 1.43427 0.00000 0.00002 0.00028 0.00030 1.43456 D25 2.78121 0.00001 -0.00003 0.00032 0.00029 2.78150 D26 0.37657 0.00000 -0.00005 -0.00016 -0.00021 0.37636 D27 2.58089 0.00001 0.00006 -0.00019 -0.00013 2.58075 D28 -2.60120 0.00000 0.00000 -0.00011 -0.00011 -2.60131 D29 -0.39687 0.00001 0.00012 -0.00015 -0.00004 -0.39691 D30 -1.41091 0.00001 0.00011 0.00024 0.00035 -1.41056 D31 -2.76516 0.00000 -0.00007 0.00022 0.00015 -2.76501 D32 1.59670 0.00001 0.00006 0.00021 0.00027 1.59698 D33 0.24245 0.00000 -0.00012 0.00020 0.00007 0.24253 D34 1.56463 0.00000 -0.00013 0.00012 -0.00001 1.56462 D35 0.20374 0.00000 -0.00012 0.00002 -0.00011 0.20364 D36 -1.42884 0.00000 0.00004 0.00012 0.00016 -1.42868 D37 -2.78973 0.00000 0.00005 0.00002 0.00007 -2.78966 D38 -0.36429 -0.00001 0.00011 -0.00005 0.00007 -0.36423 D39 -2.58221 -0.00001 0.00003 -0.00003 -0.00001 -2.58222 D40 2.59525 0.00000 -0.00010 -0.00006 -0.00016 2.59509 D41 0.37733 -0.00001 -0.00018 -0.00005 -0.00023 0.37710 D42 1.43007 0.00000 0.00000 0.00005 0.00005 1.43011 D43 2.78937 0.00000 -0.00012 0.00006 -0.00006 2.78931 D44 -1.56329 0.00000 0.00017 0.00007 0.00024 -1.56305 D45 -0.20399 0.00000 0.00006 0.00008 0.00013 -0.20386 D46 -2.60582 -0.00001 -0.00006 -0.00018 -0.00024 -2.60606 D47 -0.40103 0.00000 0.00006 -0.00019 -0.00013 -0.40116 D48 0.37117 -0.00001 -0.00005 -0.00010 -0.00015 0.37102 D49 2.57596 0.00000 0.00008 -0.00012 -0.00004 2.57592 D50 1.59148 0.00000 0.00000 0.00020 0.00020 1.59168 D51 0.24480 0.00001 0.00016 0.00035 0.00050 0.24530 D52 -1.41387 0.00000 -0.00001 0.00013 0.00012 -1.41375 D53 -2.76055 0.00001 0.00015 0.00028 0.00042 -2.76013 D54 -1.56715 0.00001 0.00004 0.00018 0.00022 -1.56693 D55 -0.19691 0.00001 0.00001 0.00027 0.00028 -0.19663 D56 1.43930 0.00001 0.00005 0.00024 0.00029 1.43959 D57 2.80954 0.00001 0.00001 0.00033 0.00035 2.80988 D58 -1.04744 -0.00001 0.00007 0.00016 0.00023 -1.04722 D59 1.65989 -0.00002 -0.00027 -0.00004 -0.00031 1.65958 D60 0.83978 0.00000 -0.00025 0.00002 -0.00023 0.83955 D61 2.91628 -0.00001 -0.00041 0.00010 -0.00031 2.91597 D62 -1.74493 0.00000 0.00016 0.00033 0.00048 -1.74445 D63 0.33158 0.00000 -0.00001 0.00041 0.00040 0.33197 D64 -2.24454 0.00000 0.00016 -0.00006 0.00010 -2.24445 D65 -0.39095 0.00001 0.00023 0.00000 0.00024 -0.39071 D66 0.43801 -0.00001 -0.00013 -0.00042 -0.00055 0.43746 D67 2.29160 0.00001 -0.00005 -0.00036 -0.00041 2.29119 D68 -1.66930 0.00002 0.00002 -0.00006 -0.00004 -1.66934 D69 1.00806 0.00002 0.00027 -0.00009 0.00018 1.00823 D70 2.23055 0.00000 0.00002 0.00001 0.00002 2.23057 D71 0.37710 0.00000 0.00000 0.00010 0.00010 0.37720 D72 -0.45306 -0.00001 -0.00021 -0.00027 -0.00047 -0.45354 D73 -2.30651 -0.00001 -0.00023 -0.00017 -0.00040 -2.30691 D74 -0.81862 0.00000 -0.00031 0.00024 -0.00007 -0.81869 D75 -2.88670 0.00000 -0.00013 -0.00009 -0.00022 -2.88692 D76 1.74864 0.00001 0.00001 0.00040 0.00041 1.74905 D77 -0.31944 0.00001 0.00019 0.00007 0.00026 -0.31918 D78 1.67164 -0.00001 0.00000 0.00003 0.00003 1.67167 D79 -1.07597 -0.00001 -0.00015 -0.00003 -0.00018 -1.07615 D80 -2.24984 0.00000 -0.00006 -0.00011 -0.00017 -2.25001 D81 -0.38983 0.00000 -0.00003 -0.00007 -0.00010 -0.38993 D82 0.50322 -0.00001 0.00005 -0.00011 -0.00006 0.50316 D83 2.36322 -0.00001 0.00008 -0.00007 0.00001 2.36324 D84 0.89291 0.00001 0.00011 0.00038 0.00049 0.89340 D85 2.89361 0.00001 0.00003 0.00004 0.00007 2.89368 D86 -1.75113 0.00001 -0.00006 0.00033 0.00027 -1.75086 D87 0.24956 0.00000 -0.00014 -0.00001 -0.00015 0.24941 D88 1.75074 0.00001 0.00014 0.00016 0.00030 1.75104 D89 -0.25052 0.00000 0.00021 0.00021 0.00041 -0.25011 D90 -0.88300 0.00000 -0.00015 0.00001 -0.00014 -0.88314 D91 -2.88426 0.00000 -0.00008 0.00005 -0.00003 -2.88429 D92 -0.50160 -0.00001 -0.00016 -0.00022 -0.00037 -0.50197 D93 -2.35721 -0.00001 -0.00020 -0.00023 -0.00043 -2.35764 D94 2.24439 0.00000 0.00007 -0.00006 0.00001 2.24440 D95 0.38878 -0.00001 0.00002 -0.00007 -0.00004 0.38873 D96 1.06209 0.00001 0.00024 0.00021 0.00046 1.06254 D97 -1.67554 0.00000 0.00001 0.00011 0.00011 -1.67543 D98 1.67599 0.00001 -0.00008 -0.00001 -0.00009 1.67591 D99 -1.02997 0.00000 -0.00010 -0.00012 -0.00022 -1.03019 D100 -2.23835 0.00001 0.00000 0.00003 0.00003 -2.23833 D101 -0.38113 0.00001 0.00006 0.00007 0.00013 -0.38099 D102 0.46346 0.00000 -0.00001 -0.00002 -0.00003 0.46343 D103 2.32068 0.00001 0.00005 0.00003 0.00008 2.32076 D104 0.86629 0.00001 0.00005 0.00022 0.00027 0.86656 D105 2.87136 0.00000 0.00000 0.00000 0.00000 2.87137 D106 -1.72601 0.00000 0.00001 0.00014 0.00015 -1.72586 D107 0.27906 0.00000 -0.00004 -0.00007 -0.00011 0.27895 D108 1.79280 0.00001 0.00003 0.00017 0.00020 1.79300 D109 -0.24954 0.00000 0.00005 0.00030 0.00035 -0.24919 D110 -0.84272 0.00001 -0.00010 0.00005 -0.00005 -0.84277 D111 -2.88506 0.00000 -0.00008 0.00019 0.00010 -2.88496 D112 -0.50716 0.00000 -0.00002 -0.00030 -0.00031 -0.50747 D113 -2.35513 -0.00001 -0.00011 -0.00022 -0.00034 -2.35547 D114 2.23872 0.00001 0.00005 -0.00013 -0.00008 2.23864 D115 0.39075 -0.00001 -0.00005 -0.00005 -0.00010 0.39064 D116 1.09014 0.00000 0.00004 0.00014 0.00018 1.09032 D117 -1.64720 0.00001 -0.00006 0.00016 0.00010 -1.64710 D118 -0.01567 0.00001 0.00006 0.00029 0.00035 -0.01532 D119 -1.62408 0.00001 0.00008 0.00025 0.00032 -1.62376 D120 0.02403 -0.00001 -0.00001 -0.00047 -0.00048 0.02355 D121 1.63485 0.00000 -0.00003 -0.00027 -0.00030 1.63455 D122 0.01726 -0.00001 -0.00004 -0.00024 -0.00028 0.01697 D123 1.62353 0.00000 -0.00008 -0.00003 -0.00012 1.62342 D124 -0.03817 0.00001 0.00009 0.00002 0.00011 -0.03806 D125 -1.62271 0.00000 -0.00006 0.00012 0.00005 -1.62266 D126 0.01197 0.00001 0.00027 0.00014 0.00041 0.01238 D127 1.62503 0.00000 0.00019 0.00015 0.00035 1.62538 D128 -0.03016 -0.00002 -0.00037 -0.00033 -0.00070 -0.03086 D129 -1.63002 -0.00001 -0.00028 -0.00014 -0.00042 -1.63044 D130 -1.87874 -0.00002 -0.00009 -0.00021 -0.00031 -1.87904 D131 1.15628 -0.00003 -0.00003 -0.00063 -0.00066 1.15562 D132 3.08049 -0.00001 -0.00065 -0.00017 -0.00082 3.07967 D133 0.08179 -0.00001 -0.00077 0.00031 -0.00046 0.08133 D134 -0.04738 0.00000 0.00016 0.00094 0.00109 -0.04629 D135 3.11680 0.00001 -0.00004 0.00113 0.00109 3.11789 D136 2.88990 -0.00001 0.00031 0.00020 0.00051 2.89041 D137 -0.22910 0.00001 0.00011 0.00039 0.00050 -0.22860 D138 -2.93131 -0.00001 0.00051 -0.00022 0.00029 -2.93101 D139 0.21035 0.00000 0.00050 -0.00018 0.00032 0.21067 D140 3.12273 0.00000 0.00017 -0.00039 -0.00022 3.12251 D141 -0.01892 -0.00001 0.00018 -0.00043 -0.00025 -0.01917 D142 -2.95577 0.00002 0.00025 0.00029 0.00054 -2.95523 D143 0.16247 0.00000 0.00045 0.00009 0.00054 0.16300 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001633 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-2.281409D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,14) 2.9595 -DE/DX = 0.0 ! ! R2 R(1,27) 2.7612 -DE/DX = 0.0 ! ! R3 R(1,33) 2.7767 -DE/DX = 0.0 ! ! R4 R(1,36) 2.7825 -DE/DX = 0.0 ! ! R5 R(2,28) 2.7007 -DE/DX = 0.0 ! ! R6 R(2,29) 2.7091 -DE/DX = 0.0 ! ! R7 R(2,37) 2.7172 -DE/DX = 0.0 ! ! R8 R(3,26) 2.7011 -DE/DX = 0.0 ! ! R9 R(3,29) 2.7149 -DE/DX = 0.0 ! ! R10 R(3,30) 2.698 -DE/DX = 0.0 ! ! R11 R(4,29) 2.7127 -DE/DX = 0.0 ! ! R12 R(4,32) 2.6973 -DE/DX = 0.0 ! ! R13 R(4,34) 2.7141 -DE/DX = 0.0 ! ! R14 R(5,35) 2.7187 -DE/DX = 0.0 ! ! R15 R(5,36) 2.677 -DE/DX = 0.0 ! ! R16 R(5,37) 2.7582 -DE/DX = 0.0 ! ! R17 R(6,25) 2.7007 -DE/DX = 0.0 ! ! R18 R(6,28) 2.7737 -DE/DX = 0.0 ! ! R19 R(6,36) 2.6822 -DE/DX = 0.0 ! ! R20 R(7,25) 2.7134 -DE/DX = 0.0 ! ! R21 R(7,26) 2.7786 -DE/DX = 0.0 ! ! R22 R(7,27) 2.689 -DE/DX = 0.0 ! ! R23 R(8,27) 2.6926 -DE/DX = 0.0 ! ! R24 R(8,30) 2.7808 -DE/DX = 0.0 ! ! R25 R(8,31) 2.7093 -DE/DX = 0.0 ! ! R26 R(9,31) 2.7062 -DE/DX = 0.0 ! ! R27 R(9,32) 2.7774 -DE/DX = 0.0 ! ! R28 R(9,33) 2.6798 -DE/DX = 0.0 ! ! R29 R(10,33) 2.6718 -DE/DX = 0.0 ! ! R30 R(10,34) 2.775 -DE/DX = 0.0 ! ! R31 R(10,35) 2.7215 -DE/DX = 0.0 ! ! R32 R(11,26) 2.6875 -DE/DX = 0.0 ! ! R33 R(11,28) 2.6988 -DE/DX = 0.0 ! ! R34 R(12,34) 2.6746 -DE/DX = 0.0 ! ! R35 R(12,37) 2.6833 -DE/DX = 0.0 ! ! R36 R(13,30) 2.69 -DE/DX = 0.0 ! ! R37 R(13,32) 2.6971 -DE/DX = 0.0 ! ! R38 R(14,15) 1.9444 -DE/DX = 0.0 ! ! R39 R(15,16) 1.3021 -DE/DX = -0.0001 ! ! R40 R(15,18) 1.4737 -DE/DX = -0.0001 ! ! R41 R(16,17) 1.4654 -DE/DX = 0.0 ! ! R42 R(17,20) 1.3753 -DE/DX = 0.0 ! ! R43 R(17,24) 1.2382 -DE/DX = 0.0001 ! ! R44 R(18,19) 1.3663 -DE/DX = 0.0 ! ! R45 R(18,23) 1.2381 -DE/DX = 0.0 ! ! R46 R(19,21) 0.9942 -DE/DX = 0.0 ! ! R47 R(20,22) 0.9849 -DE/DX = 0.0 ! ! A1 A(14,1,27) 108.857 -DE/DX = 0.0 ! ! A2 A(14,1,33) 86.5558 -DE/DX = 0.0 ! ! A3 A(14,1,36) 93.4746 -DE/DX = 0.0 ! ! A4 A(27,1,33) 118.1597 -DE/DX = 0.0 ! ! A5 A(27,1,36) 118.1039 -DE/DX = 0.0 ! ! A6 A(33,1,36) 120.2024 -DE/DX = 0.0 ! ! A7 A(28,2,29) 127.8272 -DE/DX = 0.0 ! ! A8 A(28,2,37) 105.3265 -DE/DX = 0.0 ! ! A9 A(29,2,37) 126.3395 -DE/DX = 0.0 ! ! A10 A(26,3,29) 127.6681 -DE/DX = 0.0 ! ! A11 A(26,3,30) 103.9943 -DE/DX = 0.0 ! ! A12 A(29,3,30) 127.7258 -DE/DX = 0.0 ! ! A13 A(29,4,32) 127.472 -DE/DX = 0.0 ! ! A14 A(29,4,34) 126.8628 -DE/DX = 0.0 ! ! A15 A(32,4,34) 105.1551 -DE/DX = 0.0 ! ! A16 A(35,5,36) 124.6278 -DE/DX = 0.0 ! ! A17 A(35,5,37) 101.0203 -DE/DX = 0.0 ! ! A18 A(36,5,37) 128.6159 -DE/DX = 0.0 ! ! A19 A(25,6,28) 100.9299 -DE/DX = 0.0 ! ! A20 A(25,6,36) 126.9581 -DE/DX = 0.0 ! ! A21 A(28,6,36) 125.9832 -DE/DX = 0.0 ! ! A22 A(25,7,26) 99.5761 -DE/DX = 0.0 ! ! A23 A(25,7,27) 128.4922 -DE/DX = 0.0 ! ! A24 A(26,7,27) 127.5258 -DE/DX = 0.0 ! ! A25 A(27,8,30) 127.163 -DE/DX = 0.0 ! ! A26 A(27,8,31) 128.6194 -DE/DX = 0.0 ! ! A27 A(30,8,31) 99.6147 -DE/DX = 0.0 ! ! A28 A(31,9,32) 100.4407 -DE/DX = 0.0 ! ! A29 A(31,9,33) 126.6818 -DE/DX = 0.0 ! ! A30 A(32,9,33) 127.3567 -DE/DX = 0.0 ! ! A31 A(33,10,34) 126.955 -DE/DX = 0.0 ! ! A32 A(33,10,35) 128.4507 -DE/DX = 0.0 ! ! A33 A(34,10,35) 99.9931 -DE/DX = 0.0 ! ! A34 A(26,11,28) 134.9143 -DE/DX = 0.0 ! ! A35 A(34,12,37) 136.749 -DE/DX = 0.0 ! ! A36 A(30,13,32) 135.0006 -DE/DX = 0.0 ! ! A37 A(1,14,15) 101.0454 -DE/DX = 0.0 ! ! A38 A(14,15,16) 70.764 -DE/DX = 0.0 ! ! A39 A(14,15,18) 138.4938 -DE/DX = 0.0001 ! ! A40 A(16,15,18) 150.3287 -DE/DX = 0.0 ! ! A41 A(15,16,17) 149.3779 -DE/DX = 0.0001 ! ! A42 A(16,17,20) 110.922 -DE/DX = 0.0 ! ! A43 A(16,17,24) 124.1417 -DE/DX = 0.0 ! ! A44 A(20,17,24) 124.9363 -DE/DX = 0.0 ! ! A45 A(15,18,19) 110.1285 -DE/DX = 0.0 ! ! A46 A(15,18,23) 123.5567 -DE/DX = 0.0 ! ! A47 A(19,18,23) 126.3005 -DE/DX = 0.0 ! ! A48 A(18,19,21) 114.764 -DE/DX = 0.0 ! ! A49 A(17,20,22) 111.7844 -DE/DX = 0.0 ! ! A50 A(6,25,7) 91.7592 -DE/DX = 0.0 ! ! A51 A(3,26,7) 95.9416 -DE/DX = 0.0 ! ! A52 A(3,26,11) 107.447 -DE/DX = 0.0 ! ! A53 A(7,26,11) 76.7762 -DE/DX = 0.0 ! ! A54 A(1,27,7) 108.099 -DE/DX = 0.0 ! ! A55 A(1,27,8) 108.0531 -DE/DX = 0.0 ! ! A56 A(7,27,8) 103.9041 -DE/DX = 0.0 ! ! A57 A(2,28,6) 96.2499 -DE/DX = 0.0 ! ! A58 A(2,28,11) 107.1811 -DE/DX = 0.0 ! ! A59 A(6,28,11) 75.9373 -DE/DX = 0.0 ! ! A60 A(2,29,3) 111.4805 -DE/DX = 0.0 ! ! A61 A(2,29,4) 112.8569 -DE/DX = 0.0 ! ! A62 A(3,29,4) 111.4309 -DE/DX = 0.0 ! ! A63 A(3,30,8) 96.1934 -DE/DX = 0.0 ! ! A64 A(3,30,13) 107.2606 -DE/DX = 0.0 ! ! A65 A(8,30,13) 76.6257 -DE/DX = 0.0 ! ! A66 A(8,31,9) 91.6251 -DE/DX = 0.0 ! ! A67 A(4,32,9) 95.6358 -DE/DX = 0.0 ! ! A68 A(4,32,13) 107.249 -DE/DX = 0.0 ! ! A69 A(9,32,13) 76.0934 -DE/DX = 0.0 ! ! A70 A(1,33,9) 110.1442 -DE/DX = 0.0 ! ! A71 A(1,33,10) 107.0567 -DE/DX = 0.0 ! ! A72 A(9,33,10) 104.8818 -DE/DX = 0.0 ! ! A73 A(4,34,10) 95.4784 -DE/DX = 0.0 ! ! A74 A(4,34,12) 106.6561 -DE/DX = 0.0 ! ! A75 A(10,34,12) 77.4463 -DE/DX = 0.0 ! ! A76 A(5,35,10) 92.8142 -DE/DX = 0.0 ! ! A77 A(1,36,5) 110.1863 -DE/DX = 0.0 ! ! A78 A(1,36,6) 110.8926 -DE/DX = 0.0 ! ! A79 A(5,36,6) 104.1374 -DE/DX = 0.0 ! ! A80 A(2,37,5) 94.5068 -DE/DX = 0.0 ! ! A81 A(2,37,12) 106.7843 -DE/DX = 0.0 ! ! A82 A(5,37,12) 76.8348 -DE/DX = 0.0 ! ! D1 D(27,1,14,15) 140.1003 -DE/DX = 0.0 ! ! D2 D(33,1,14,15) -101.2767 -DE/DX = 0.0 ! ! D3 D(36,1,14,15) 18.8054 -DE/DX = 0.0 ! ! D4 D(14,1,27,7) -127.6275 -DE/DX = 0.0 ! ! D5 D(14,1,27,8) 120.5073 -DE/DX = 0.0 ! ! D6 D(33,1,27,7) 136.0102 -DE/DX = 0.0 ! ! D7 D(33,1,27,8) 24.145 -DE/DX = 0.0 ! ! D8 D(36,1,27,7) -22.854 -DE/DX = 0.0 ! ! D9 D(36,1,27,8) -134.7192 -DE/DX = 0.0 ! ! D10 D(14,1,33,9) -134.2427 -DE/DX = 0.0 ! ! D11 D(14,1,33,10) 112.2609 -DE/DX = 0.0 ! ! D12 D(27,1,33,9) -24.6673 -DE/DX = 0.0 ! ! D13 D(27,1,33,10) -138.1638 -DE/DX = 0.0 ! ! D14 D(36,1,33,9) 133.7389 -DE/DX = 0.0 ! ! D15 D(36,1,33,10) 20.2425 -DE/DX = 0.0 ! ! D16 D(14,1,36,5) -109.5734 -DE/DX = 0.0 ! ! D17 D(14,1,36,6) 135.6623 -DE/DX = 0.0 ! ! D18 D(27,1,36,5) 136.879 -DE/DX = 0.0 ! ! D19 D(27,1,36,6) 22.1147 -DE/DX = 0.0 ! ! D20 D(33,1,36,5) -21.539 -DE/DX = 0.0 ! ! D21 D(33,1,36,6) -136.3033 -DE/DX = 0.0 ! ! D22 D(29,2,28,6) -89.9932 -DE/DX = 0.0 ! ! D23 D(29,2,28,11) -12.8192 -DE/DX = 0.0 ! ! D24 D(37,2,28,6) 82.1774 -DE/DX = 0.0 ! ! D25 D(37,2,28,11) 159.3513 -DE/DX = 0.0 ! ! D26 D(28,2,29,3) 21.5756 -DE/DX = 0.0 ! ! D27 D(28,2,29,4) 147.874 -DE/DX = 0.0 ! ! D28 D(37,2,29,3) -149.0376 -DE/DX = 0.0 ! ! D29 D(37,2,29,4) -22.7392 -DE/DX = 0.0 ! ! D30 D(28,2,37,5) -80.8393 -DE/DX = 0.0 ! ! D31 D(28,2,37,12) -158.4321 -DE/DX = 0.0 ! ! D32 D(29,2,37,5) 91.4844 -DE/DX = 0.0 ! ! D33 D(29,2,37,12) 13.8916 -DE/DX = 0.0 ! ! D34 D(29,3,26,7) 89.6466 -DE/DX = 0.0 ! ! D35 D(29,3,26,11) 11.6737 -DE/DX = 0.0 ! ! D36 D(30,3,26,7) -81.8668 -DE/DX = 0.0 ! ! D37 D(30,3,26,11) -159.8397 -DE/DX = 0.0 ! ! D38 D(26,3,29,2) -20.8726 -DE/DX = 0.0 ! ! D39 D(26,3,29,4) -147.9499 -DE/DX = 0.0 ! ! D40 D(30,3,29,2) 148.6968 -DE/DX = 0.0 ! ! D41 D(30,3,29,4) 21.6194 -DE/DX = 0.0 ! ! D42 D(26,3,30,8) 81.9368 -DE/DX = 0.0 ! ! D43 D(26,3,30,13) 159.8189 -DE/DX = 0.0 ! ! D44 D(29,3,30,8) -89.57 -DE/DX = 0.0 ! ! D45 D(29,3,30,13) -11.6879 -DE/DX = 0.0 ! ! D46 D(32,4,29,2) -149.3023 -DE/DX = 0.0 ! ! D47 D(32,4,29,3) -22.9774 -DE/DX = 0.0 ! ! D48 D(34,4,29,2) 21.2667 -DE/DX = 0.0 ! ! D49 D(34,4,29,3) 147.5916 -DE/DX = 0.0 ! ! D50 D(29,4,32,9) 91.1852 -DE/DX = 0.0 ! ! D51 D(29,4,32,13) 14.0259 -DE/DX = 0.0 ! ! D52 D(34,4,32,9) -81.0086 -DE/DX = 0.0 ! ! D53 D(34,4,32,13) -158.1678 -DE/DX = 0.0 ! ! D54 D(29,4,34,10) -89.7908 -DE/DX = 0.0 ! ! D55 D(29,4,34,12) -11.2823 -DE/DX = 0.0 ! ! D56 D(32,4,34,10) 82.466 -DE/DX = 0.0 ! ! D57 D(32,4,34,12) 160.9745 -DE/DX = 0.0 ! ! D58 D(36,5,35,10) -60.0142 -DE/DX = 0.0 ! ! D59 D(37,5,35,10) 95.1048 -DE/DX = 0.0 ! ! D60 D(35,5,36,1) 48.1158 -DE/DX = 0.0 ! ! D61 D(35,5,36,6) 167.0907 -DE/DX = 0.0 ! ! D62 D(37,5,36,1) -99.977 -DE/DX = 0.0 ! ! D63 D(37,5,36,6) 18.9979 -DE/DX = 0.0 ! ! D64 D(35,5,37,2) -128.6029 -DE/DX = 0.0 ! ! D65 D(35,5,37,12) -22.3996 -DE/DX = 0.0 ! ! D66 D(36,5,37,2) 25.0959 -DE/DX = 0.0 ! ! D67 D(36,5,37,12) 131.2992 -DE/DX = 0.0 ! ! D68 D(28,6,25,7) -95.6441 -DE/DX = 0.0 ! ! D69 D(36,6,25,7) 57.7575 -DE/DX = 0.0 ! ! D70 D(25,6,28,2) 127.8011 -DE/DX = 0.0 ! ! D71 D(25,6,28,11) 21.6062 -DE/DX = 0.0 ! ! D72 D(36,6,28,2) -25.9585 -DE/DX = 0.0 ! ! D73 D(36,6,28,11) -132.1535 -DE/DX = 0.0 ! ! D74 D(25,6,36,1) -46.9035 -DE/DX = 0.0 ! ! D75 D(25,6,36,5) -165.3957 -DE/DX = 0.0 ! ! D76 D(28,6,36,1) 100.1897 -DE/DX = 0.0 ! ! D77 D(28,6,36,5) -18.3025 -DE/DX = 0.0 ! ! D78 D(26,7,25,6) 95.7782 -DE/DX = 0.0 ! ! D79 D(27,7,25,6) -61.6487 -DE/DX = 0.0 ! ! D80 D(25,7,26,3) -128.9063 -DE/DX = 0.0 ! ! D81 D(25,7,26,11) -22.3356 -DE/DX = 0.0 ! ! D82 D(27,7,26,3) 28.8321 -DE/DX = 0.0 ! ! D83 D(27,7,26,11) 135.4028 -DE/DX = 0.0 ! ! D84 D(25,7,27,1) 51.1602 -DE/DX = 0.0 ! ! D85 D(25,7,27,8) 165.7916 -DE/DX = 0.0 ! ! D86 D(26,7,27,1) -100.3325 -DE/DX = 0.0 ! ! D87 D(26,7,27,8) 14.2989 -DE/DX = 0.0 ! ! D88 D(30,8,27,1) 100.3102 -DE/DX = 0.0 ! ! D89 D(30,8,27,7) -14.3538 -DE/DX = 0.0 ! ! D90 D(31,8,27,1) -50.5919 -DE/DX = 0.0 ! ! D91 D(31,8,27,7) -165.2559 -DE/DX = 0.0 ! ! D92 D(27,8,30,3) -28.7396 -DE/DX = 0.0 ! ! D93 D(27,8,30,13) -135.0583 -DE/DX = 0.0 ! ! D94 D(31,8,30,3) 128.5939 -DE/DX = 0.0 ! ! D95 D(31,8,30,13) 22.2753 -DE/DX = 0.0 ! ! D96 D(27,8,31,9) 60.8531 -DE/DX = 0.0 ! ! D97 D(30,8,31,9) -96.0015 -DE/DX = 0.0 ! ! D98 D(32,9,31,8) 96.0274 -DE/DX = 0.0 ! ! D99 D(33,9,31,8) -59.013 -DE/DX = 0.0 ! ! D100 D(31,9,32,4) -128.2481 -DE/DX = 0.0 ! ! D101 D(31,9,32,13) -21.837 -DE/DX = 0.0 ! ! D102 D(33,9,32,4) 26.5541 -DE/DX = 0.0 ! ! D103 D(33,9,32,13) 132.9653 -DE/DX = 0.0 ! ! D104 D(31,9,33,1) 49.6348 -DE/DX = 0.0 ! ! D105 D(31,9,33,10) 164.5169 -DE/DX = 0.0 ! ! D106 D(32,9,33,1) -98.893 -DE/DX = 0.0 ! ! D107 D(32,9,33,10) 15.9891 -DE/DX = 0.0 ! ! D108 D(34,10,33,1) 102.7199 -DE/DX = 0.0 ! ! D109 D(34,10,33,9) -14.2976 -DE/DX = 0.0 ! ! D110 D(35,10,33,1) -48.2845 -DE/DX = 0.0 ! ! D111 D(35,10,33,9) -165.302 -DE/DX = 0.0 ! ! D112 D(33,10,34,4) -29.058 -DE/DX = 0.0 ! ! D113 D(33,10,34,12) -134.9388 -DE/DX = 0.0 ! ! D114 D(35,10,34,4) 128.269 -DE/DX = 0.0 ! ! D115 D(35,10,34,12) 22.3882 -DE/DX = 0.0 ! ! D116 D(33,10,35,5) 62.4606 -DE/DX = 0.0 ! ! D117 D(34,10,35,5) -94.3776 -DE/DX = 0.0 ! ! D118 D(28,11,26,3) -0.8976 -DE/DX = 0.0 ! ! D119 D(28,11,26,7) -93.053 -DE/DX = 0.0 ! ! D120 D(26,11,28,2) 1.3766 -DE/DX = 0.0 ! ! D121 D(26,11,28,6) 93.6703 -DE/DX = 0.0 ! ! D122 D(37,12,34,4) 0.9888 -DE/DX = 0.0 ! ! D123 D(37,12,34,10) 93.0216 -DE/DX = 0.0 ! ! D124 D(34,12,37,2) -2.1873 -DE/DX = 0.0 ! ! D125 D(34,12,37,5) -92.9745 -DE/DX = 0.0 ! ! D126 D(32,13,30,3) 0.686 -DE/DX = 0.0 ! ! D127 D(32,13,30,8) 93.1073 -DE/DX = 0.0 ! ! D128 D(30,13,32,4) -1.7282 -DE/DX = 0.0 ! ! D129 D(30,13,32,9) -93.3934 -DE/DX = 0.0 ! ! D130 D(1,14,15,16) -107.6438 -DE/DX = 0.0 ! ! D131 D(1,14,15,18) 66.2499 -DE/DX = 0.0 ! ! D132 D(14,15,16,17) 176.4991 -DE/DX = 0.0 ! ! D133 D(18,15,16,17) 4.6861 -DE/DX = 0.0 ! ! D134 D(14,15,18,19) -2.7148 -DE/DX = 0.0 ! ! D135 D(14,15,18,23) 178.5793 -DE/DX = 0.0 ! ! D136 D(16,15,18,19) 165.5793 -DE/DX = 0.0 ! ! D137 D(16,15,18,23) -13.1265 -DE/DX = 0.0 ! ! D138 D(15,16,17,20) -167.9516 -DE/DX = 0.0 ! ! D139 D(15,16,17,24) 12.052 -DE/DX = 0.0 ! ! D140 D(16,17,20,22) 178.9193 -DE/DX = 0.0 ! ! D141 D(24,17,20,22) -1.0843 -DE/DX = 0.0 ! ! D142 D(15,18,19,21) -169.3532 -DE/DX = 0.0 ! ! D143 D(23,18,19,21) 9.3087 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.356365 0.136549 2.686854 2 48 0 -1.897211 0.201056 -2.877736 3 48 0 2.330663 1.524676 -2.192461 4 48 0 1.312007 -2.835001 -1.933790 5 48 0 -3.859642 -1.298173 0.295601 6 48 0 -2.884753 2.810045 0.094795 7 48 0 0.788689 3.915887 0.718712 8 48 0 3.812372 1.074118 1.580154 9 48 0 2.968942 -2.711811 1.767585 10 48 0 -1.055740 -3.919790 1.184262 11 48 0 -0.943084 4.380078 -2.164385 12 48 0 -2.882080 -3.851663 -1.694512 13 48 0 5.101627 -1.320994 -0.447080 14 16 0 -1.233139 -0.203121 5.493052 15 6 0 -3.143711 -0.475222 5.256040 16 6 0 -2.938268 0.706713 5.762330 17 6 0 -3.470944 1.994390 6.215537 18 6 0 -4.051288 -1.475898 4.667205 19 8 0 -3.330144 -2.478721 4.083171 20 8 0 -2.456686 2.899728 6.423297 21 1 0 -3.863398 -3.103144 3.522613 22 1 0 -2.802121 3.775727 6.712099 23 8 0 -5.285374 -1.379218 4.692181 24 8 0 -4.675121 2.227115 6.385970 25 34 0 -1.606661 5.162291 0.451173 26 34 0 1.719387 4.138263 -1.889928 27 34 0 1.548562 2.132680 2.582445 28 34 0 -2.969098 2.671572 -2.674117 29 34 0 0.719922 -0.460967 -3.105283 30 34 0 4.752628 1.282111 -1.028592 31 34 0 5.115749 -1.171760 2.353221 32 34 0 3.642883 -3.563659 -0.788623 33 34 0 0.511730 -2.497804 2.815143 34 34 0 -0.420964 -4.842041 -1.354847 35 34 0 -3.772305 -3.917053 1.020265 36 34 0 -2.920352 0.722775 1.778868 37 34 0 -3.960950 -1.514556 -2.452231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 Cd 5.774343 0.000000 3 Cd 5.740621 4.482910 0.000000 4 Cd 5.741422 4.517494 4.484568 0.000000 5 Cd 4.477663 4.021057 7.244225 5.837635 0.000000 6 Cd 4.501011 4.076519 5.838173 7.320826 4.227078 7 Cd 4.412271 5.826531 4.070687 7.272146 6.998030 8 Cd 4.413864 7.296187 4.078122 5.820724 8.132505 9 Cd 4.473910 7.330978 5.834139 4.057189 7.127037 10 Cd 4.381870 5.847159 7.246529 4.062664 3.940109 11 Cd 6.471963 4.345510 4.344138 7.562802 6.841080 12 Cd 6.440608 4.335264 7.505042 4.322178 3.381788 13 Cd 6.460314 7.563627 4.338482 4.343241 8.992021 14 S 2.959536 8.406810 8.645985 8.280250 5.925466 15 C 3.839827 8.256478 9.457723 8.781551 5.078952 16 C 4.055843 8.717238 9.576502 9.478335 5.895220 17 C 5.060018 9.401081 10.226129 10.611841 6.785109 18 C 4.491572 8.023613 9.838076 8.613084 4.379410 19 O 4.199130 7.595310 9.351763 7.607912 4.002468 20 O 5.099756 9.700777 9.951922 10.813467 7.559055 21 H 4.846996 7.466465 9.614841 7.525228 3.697504 22 H 5.952137 10.274341 10.521592 11.635256 8.248288 23 O 5.532992 8.442781 10.669344 9.462993 4.622682 24 O 6.058512 9.881192 11.097923 11.431934 7.084155 25 Se 5.640886 5.981631 5.976919 8.841004 6.843809 26 Se 6.424127 5.436649 2.701115 6.985291 8.090547 27 Se 2.761194 6.739296 4.876585 6.717901 6.800668 28 Se 6.480179 2.700714 5.443788 7.014149 5.036980 29 Se 5.921509 2.709139 2.714868 2.712747 5.765356 30 Se 6.420176 6.986298 2.698026 5.441310 9.087494 31 Se 5.636224 8.856023 5.974169 5.967687 9.209095 32 Se 6.462544 7.016417 5.439102 2.697282 7.911754 33 Se 2.776663 6.745050 6.675698 4.827681 5.186144 34 Se 6.412946 5.470952 6.986281 2.714143 5.206485 35 Se 5.556784 5.972371 8.785228 5.978922 2.718694 36 Se 2.782468 4.796141 6.632318 6.659915 2.677046 37 Se 6.490714 2.717241 6.992052 5.460443 2.758200 6 7 8 9 10 6 Cd 0.000000 7 Cd 3.886687 0.000000 8 Cd 7.076101 4.237970 0.000000 9 Cd 8.219176 7.055495 3.883267 0.000000 10 Cd 7.058534 8.063280 6.985295 4.242350 0.000000 11 Cd 3.367339 3.395108 6.896761 9.003290 8.950639 12 Cd 6.897824 8.923733 8.933221 6.893463 3.409912 13 Cd 9.007850 6.883707 3.392406 3.374531 6.879548 14 S 6.399076 6.621808 6.511473 6.150618 5.693045 15 C 6.123601 7.438612 8.018708 7.384861 5.727482 16 C 6.045480 7.044650 7.949637 7.908187 6.775481 17 C 6.202613 7.214688 8.682187 9.132620 8.131695 18 C 6.374719 8.251504 8.824376 7.695381 5.203538 19 O 6.639019 8.317174 8.360819 6.715263 3.956421 20 O 6.343597 6.641335 8.129574 9.088590 8.712977 21 H 6.904599 8.875278 8.952100 7.064993 3.744027 22 H 6.687906 6.988152 8.796992 9.992074 9.634719 23 O 6.666998 8.984477 9.923333 8.857922 6.053908 24 O 6.566895 8.051272 9.821548 10.205595 8.828484 25 Se 2.700664 2.713449 6.881401 9.201661 9.128260 26 Se 5.186655 2.778606 5.080456 7.865259 9.060033 27 Se 5.128499 2.689003 2.692578 5.113763 6.735703 28 Se 2.773654 5.213499 8.163272 9.163506 7.873632 29 Se 5.825263 5.812445 5.820055 5.819727 5.789354 30 Se 7.869318 5.069778 2.780808 5.191488 8.105160 31 Se 9.217553 6.875988 2.709316 2.706198 6.856049 32 Se 9.165946 8.146293 5.210452 2.777417 5.108440 33 Se 6.863646 6.753307 5.017774 2.679751 2.671849 34 Se 8.168607 9.080980 7.844507 5.077294 2.774989 35 Se 6.848218 9.069099 9.096845 6.888795 2.721513 36 Se 2.682175 5.007682 6.744813 6.817646 5.038229 37 Se 5.133002 7.880587 9.131587 8.201443 5.239225 11 12 13 14 15 11 Cd 0.000000 12 Cd 8.470067 0.000000 13 Cd 8.484686 8.467582 0.000000 14 S 8.928952 8.227511 8.755802 0.000000 15 C 9.136707 7.731687 10.061139 1.944351 0.000000 16 C 8.961428 8.739934 10.358971 1.951352 1.302116 17 C 9.072193 9.853526 11.352146 3.218511 2.669588 18 C 9.519664 6.890773 10.485979 3.200617 1.473694 19 O 9.579830 5.955448 9.641487 3.400522 2.329032 20 O 8.844813 10.566980 11.051908 3.462672 3.636589 21 H 9.842194 5.361125 9.965249 4.383038 3.229348 22 H 9.089183 11.351413 11.819461 4.447360 4.506368 23 O 9.951757 7.258006 11.589011 4.294789 2.392042 24 O 9.574545 10.269407 12.444455 4.307040 3.305236 25 Se 2.809508 9.353182 9.372351 7.372090 7.565105 26 Se 2.687481 9.222288 6.582161 9.059438 9.797899 27 Se 5.813046 8.586927 5.807767 4.654616 5.997223 28 Se 2.698805 6.596953 9.275606 8.830632 8.533475 29 Se 5.204479 5.144074 5.196636 8.821127 9.210840 30 Se 6.582444 9.224307 2.690002 8.975920 10.243875 31 Se 9.377694 9.355816 2.804310 7.148788 8.782381 32 Se 9.275063 6.593839 2.697061 8.632975 9.598659 33 Se 8.614954 5.804125 5.752750 3.934633 4.838498 34 Se 9.272294 2.674568 6.612172 8.311012 8.377726 35 Se 9.326783 2.857760 9.361586 6.344011 5.493917 36 Se 5.730157 5.743807 8.572280 4.183197 3.684537 37 Se 6.628505 2.683313 9.283771 8.502255 7.820840 16 17 18 19 20 16 C 0.000000 17 C 1.465351 0.000000 18 C 2.683636 3.844091 0.000000 19 O 3.622172 4.957372 1.366308 0.000000 20 O 2.340537 1.375325 4.977220 5.930163 0.000000 21 H 4.515219 5.778470 1.998329 0.994227 6.813756 22 H 3.215500 1.966483 5.772484 6.805012 0.984939 23 O 3.317414 4.122378 1.238119 2.324376 5.413651 24 O 2.391068 1.238245 4.129846 5.408950 2.318459 25 Se 7.059302 6.836596 8.235088 8.634053 6.442670 26 Se 9.593036 9.860745 10.383423 10.245007 9.385268 27 Se 5.681258 6.197897 6.980428 6.878879 5.602010 28 Se 8.662289 8.929523 8.501038 8.503930 9.114689 29 Se 9.663353 10.510463 9.176387 8.494012 10.591456 30 Se 10.276068 10.982344 10.842400 10.276438 10.493881 31 Se 8.945271 9.933443 9.459471 8.719747 9.512324 32 Se 10.220696 11.426142 9.660490 8.575231 11.445170 33 Se 5.554937 6.899578 5.029469 4.045770 7.138881 34 Se 9.369082 10.646590 7.795850 6.604593 11.161482 35 Se 6.675478 7.875712 4.397412 3.412580 8.797278 36 Se 3.983535 4.648031 3.802062 3.965769 5.150226 37 Se 8.570818 9.363921 7.120114 6.636190 10.026151 21 22 23 24 25 21 H 0.000000 22 H 7.656238 0.000000 23 O 2.522265 6.067954 0.000000 24 O 6.104864 2.452078 4.030753 0.000000 25 Se 9.101869 6.523104 8.620349 7.297432 0.000000 26 Se 10.625491 9.724728 11.083024 10.631684 4.194280 27 Se 7.588615 6.219493 7.967879 7.294515 4.865829 28 Se 8.517428 9.452412 8.719884 9.230018 4.222245 29 Se 8.480384 11.257680 9.884695 11.243493 7.048574 30 Se 10.685496 11.100029 11.856280 12.031259 7.595134 31 Se 9.258661 10.303889 10.662886 11.120996 9.430206 32 Se 8.668511 12.315255 10.701625 12.417610 10.258510 33 Se 4.473108 8.094755 6.195233 7.872680 8.291742 34 Se 6.218017 12.042070 8.498245 11.313313 10.234952 35 Se 2.632963 9.618580 4.713061 8.207111 9.351383 36 Se 4.309018 5.802695 4.301058 5.154381 4.816415 37 Se 6.183194 10.644948 7.267395 9.624133 7.651974 26 27 28 29 30 26 Se 0.000000 27 Se 4.904454 0.000000 28 Se 4.974739 6.952057 0.000000 29 Se 4.860961 6.305862 4.858762 0.000000 30 Se 4.254416 4.901948 8.016446 4.859391 0.000000 31 Se 7.598417 4.867925 10.266941 7.044415 4.194043 32 Se 8.014507 6.942519 9.281783 4.851527 4.977008 33 Se 8.223959 4.750847 8.304852 6.264462 6.859101 34 Se 9.247339 8.247911 8.042875 4.853808 8.023573 35 Se 10.174283 8.206784 7.596287 7.010333 10.193311 36 Se 6.830285 4.754446 4.860993 6.205462 8.189585 37 Se 8.033478 8.306926 4.307745 4.842219 9.261454 31 32 33 34 35 31 Se 0.000000 32 Se 4.214464 0.000000 33 Se 4.813393 4.891554 0.000000 34 Se 7.607622 4.297641 4.873826 0.000000 35 Se 9.397389 7.640810 4.856831 4.210493 0.000000 36 Se 8.276356 8.248733 4.819251 6.858155 4.778003 37 Se 10.276008 8.048894 6.979747 4.980754 4.226797 36 37 36 Se 0.000000 37 Se 4.898029 0.000000 Stoichiometry C4H2Cd13O4SSe13 Framework group C1[X(C4H2Cd13O4SSe13)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.543787 0.020383 2.503545 2 48 0 -1.585744 0.653247 -3.140642 3 48 0 2.577704 1.826060 -1.963059 4 48 0 1.497549 -2.518648 -2.224054 5 48 0 -3.835719 -1.110668 -0.313079 6 48 0 -2.806735 2.979000 -0.023261 7 48 0 0.807776 3.951259 1.023809 8 48 0 3.715468 0.984125 1.861561 9 48 0 2.821758 -2.785952 1.601623 10 48 0 -1.147188 -3.857328 0.554172 11 48 0 -0.657598 4.724991 -1.939429 12 48 0 -2.711012 -3.476402 -2.451964 13 48 0 5.155464 -1.226137 -0.271411 14 16 0 -1.668593 -0.573976 5.175698 15 6 0 -3.553287 -0.786579 4.747648 16 6 0 -3.381871 0.336629 5.383672 17 6 0 -3.939916 1.583796 5.913212 18 6 0 -4.414978 -1.708482 3.986491 19 8 0 -3.654855 -2.662954 3.371679 20 8 0 -2.939197 2.445868 6.296505 21 1 0 -4.142527 -3.220078 2.708145 22 1 0 -3.300232 3.295890 6.638881 23 8 0 -5.645432 -1.591995 3.913320 24 8 0 -5.152112 1.820988 6.000220 25 34 0 -1.542214 5.261611 0.672625 26 34 0 1.967672 4.408724 -1.459338 27 34 0 1.382351 1.981833 2.762186 28 34 0 -2.647212 3.111619 -2.789147 29 34 0 1.034654 -0.031591 -3.203476 30 34 0 4.884753 1.427110 -0.622273 31 34 0 4.923325 -1.349804 2.520537 32 34 0 3.710767 -3.397821 -0.957542 33 34 0 0.283740 -2.629502 2.447229 34 34 0 -0.299391 -4.540195 -1.998374 35 34 0 -3.838447 -3.788700 0.155363 36 34 0 -3.011562 0.739079 1.437856 37 34 0 -3.695718 -1.057312 -3.067207 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0148773 0.0144198 0.0118233 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23795 -19.22582 -19.20192 -19.19534 -10.41012 Alpha occ. eigenvalues -- -10.40481 -10.32816 -10.32551 -1.16471 -1.15503 Alpha occ. eigenvalues -- -1.08151 -1.07390 -0.94372 -0.77195 -0.75215 Alpha occ. eigenvalues -- -0.70222 -0.69920 -0.69849 -0.69789 -0.69750 Alpha occ. eigenvalues -- -0.69704 -0.69579 -0.69464 -0.69271 -0.69181 Alpha occ. eigenvalues -- -0.69055 -0.68895 -0.68824 -0.68653 -0.67727 Alpha occ. eigenvalues -- -0.67616 -0.67529 -0.67493 -0.67438 -0.67410 Alpha occ. eigenvalues -- -0.67329 -0.67310 -0.67293 -0.67278 -0.67259 Alpha occ. eigenvalues -- -0.67242 -0.67235 -0.67228 -0.67198 -0.67174 Alpha occ. eigenvalues -- -0.67143 -0.67117 -0.67105 -0.67085 -0.67055 Alpha occ. eigenvalues -- -0.67053 -0.67031 -0.67007 -0.66996 -0.66977 Alpha occ. eigenvalues -- -0.66957 -0.66955 -0.66931 -0.66920 -0.66898 Alpha occ. eigenvalues -- -0.66888 -0.66873 -0.66849 -0.66847 -0.66814 Alpha occ. eigenvalues -- -0.66810 -0.66805 -0.66776 -0.66761 -0.66726 Alpha occ. eigenvalues -- -0.66701 -0.66683 -0.66657 -0.66648 -0.66637 Alpha occ. eigenvalues -- -0.66625 -0.66552 -0.66537 -0.66511 -0.66412 Alpha occ. eigenvalues -- -0.66366 -0.64211 -0.63774 -0.63653 -0.63367 Alpha occ. eigenvalues -- -0.62977 -0.62909 -0.62893 -0.62826 -0.62679 Alpha occ. eigenvalues -- -0.62169 -0.61895 -0.61337 -0.61195 -0.61002 Alpha occ. eigenvalues -- -0.58829 -0.51917 -0.51272 -0.51112 -0.49441 Alpha occ. eigenvalues -- -0.44496 -0.43105 -0.42623 -0.40999 -0.39119 Alpha occ. eigenvalues -- -0.36824 -0.36245 -0.35311 -0.35138 -0.35012 Alpha occ. eigenvalues -- -0.34890 -0.34686 -0.34528 -0.33940 -0.33721 Alpha occ. eigenvalues -- -0.33539 -0.33312 -0.32890 -0.32719 -0.32613 Alpha occ. eigenvalues -- -0.31886 -0.30689 -0.30269 -0.30166 -0.28537 Alpha occ. eigenvalues -- -0.28185 -0.28010 -0.27901 -0.27785 -0.27651 Alpha occ. eigenvalues -- -0.26974 -0.26609 -0.26563 -0.26424 -0.26357 Alpha occ. eigenvalues -- -0.26263 -0.26197 -0.26054 -0.25889 -0.25736 Alpha occ. eigenvalues -- -0.25599 -0.25376 -0.25310 -0.25114 -0.24994 Alpha occ. eigenvalues -- -0.24844 -0.24781 -0.24204 -0.23883 Alpha virt. eigenvalues -- -0.14968 -0.12768 -0.09931 -0.09757 -0.09681 Alpha virt. eigenvalues -- -0.08439 -0.08197 -0.07975 -0.07436 -0.07180 Alpha virt. eigenvalues -- -0.07064 -0.06242 -0.06038 -0.05444 -0.05354 Alpha virt. eigenvalues -- -0.05257 -0.05219 -0.05201 -0.05058 -0.03548 Alpha virt. eigenvalues -- -0.02388 -0.02252 -0.01119 -0.00997 -0.00624 Alpha virt. eigenvalues -- -0.00460 0.00251 0.00410 0.00518 0.00899 Alpha virt. eigenvalues -- 0.00974 0.01228 0.01638 0.02652 0.02847 Alpha virt. eigenvalues -- 0.03036 0.03776 0.03928 0.04032 0.04181 Alpha virt. eigenvalues -- 0.04532 0.05116 0.05699 0.05848 0.06056 Alpha virt. eigenvalues -- 0.06199 0.07391 0.07528 0.08090 0.08381 Alpha virt. eigenvalues -- 0.09034 0.09140 0.09231 0.10303 0.10436 Alpha virt. eigenvalues -- 0.10846 0.10906 0.11145 0.12584 0.13114 Alpha virt. eigenvalues -- 0.13780 0.14007 0.14160 0.14532 0.14956 Alpha virt. eigenvalues -- 0.15084 0.15199 0.15588 0.15941 0.16028 Alpha virt. eigenvalues -- 0.16110 0.16255 0.16460 0.16648 0.16879 Alpha virt. eigenvalues -- 0.17294 0.17380 0.17396 0.17755 0.17860 Alpha virt. eigenvalues -- 0.18545 0.18677 0.18835 0.20217 0.21176 Alpha virt. eigenvalues -- 0.21472 0.21869 0.22036 0.22092 0.22352 Alpha virt. eigenvalues -- 0.22447 0.23159 0.23631 0.23747 0.24104 Alpha virt. eigenvalues -- 0.24660 0.25317 0.25497 0.25951 0.26723 Alpha virt. eigenvalues -- 0.27034 0.27345 0.28025 0.28745 0.29014 Alpha virt. eigenvalues -- 0.30248 0.32837 0.34081 0.36813 0.37206 Alpha virt. eigenvalues -- 0.38920 0.41764 0.42460 0.43369 0.44217 Alpha virt. eigenvalues -- 0.45091 0.45310 0.46789 0.46985 0.47074 Alpha virt. eigenvalues -- 0.47587 0.47794 0.48085 0.48545 0.48938 Alpha virt. eigenvalues -- 0.49209 0.49540 0.49632 0.50339 0.50539 Alpha virt. eigenvalues -- 0.50688 0.50865 0.50953 0.51060 0.51472 Alpha virt. eigenvalues -- 0.51869 0.52150 0.52357 0.52861 0.53360 Alpha virt. eigenvalues -- 0.53798 0.54386 0.54613 0.54768 0.54885 Alpha virt. eigenvalues -- 0.54952 0.55034 0.55251 0.55310 0.55697 Alpha virt. eigenvalues -- 0.55890 0.56231 0.56631 0.56949 0.57412 Alpha virt. eigenvalues -- 0.57634 0.58119 0.58340 0.58512 0.58959 Alpha virt. eigenvalues -- 0.59366 0.59631 0.59871 0.60017 0.60128 Alpha virt. eigenvalues -- 0.60412 0.60565 0.60749 0.61050 0.61400 Alpha virt. eigenvalues -- 0.61682 0.61751 0.62344 0.63106 0.63371 Alpha virt. eigenvalues -- 0.63605 0.64164 0.64344 0.64508 0.64568 Alpha virt. eigenvalues -- 0.64701 0.64977 0.65372 0.65723 0.65952 Alpha virt. eigenvalues -- 0.66391 0.66788 0.67116 0.67255 0.67406 Alpha virt. eigenvalues -- 0.68005 0.68057 0.68122 0.68698 0.68764 Alpha virt. eigenvalues -- 0.69396 0.69745 0.70031 0.70183 0.70226 Alpha virt. eigenvalues -- 0.70610 0.70943 0.71287 0.71576 0.71732 Alpha virt. eigenvalues -- 0.71753 0.72248 0.72416 0.73047 0.73203 Alpha virt. eigenvalues -- 0.73385 0.74190 0.74606 0.75234 0.75681 Alpha virt. eigenvalues -- 0.75947 0.76686 0.76839 0.77168 0.77554 Alpha virt. eigenvalues -- 0.78524 0.79552 0.80433 0.80649 0.81297 Alpha virt. eigenvalues -- 0.81355 0.81652 0.81804 0.82097 0.82562 Alpha virt. eigenvalues -- 0.83126 0.83771 0.84497 0.86957 0.88373 Alpha virt. eigenvalues -- 0.91094 0.97215 1.01612 1.10208 1.20399 Alpha virt. eigenvalues -- 1.21340 1.35566 1.71819 1.77321 1.84109 Alpha virt. eigenvalues -- 1.89278 4.80017 5.47260 5.54577 5.60134 Alpha virt. eigenvalues -- 6.12906 6.14789 6.32194 6.33372 6.39009 Alpha virt. eigenvalues -- 6.56024 6.78496 6.78683 6.85275 10.87228 Alpha virt. eigenvalues -- 24.18323 24.40154 24.45847 24.47170 24.64069 Alpha virt. eigenvalues -- 24.64985 24.67390 24.69056 24.69914 24.74068 Alpha virt. eigenvalues -- 24.81251 24.83539 24.84832 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cd 10.844347 0.000155 -0.001099 -0.000147 -0.021553 -0.020679 2 Cd 0.000155 10.923863 -0.023868 -0.022566 -0.027416 -0.024636 3 Cd -0.001099 -0.023868 10.924560 -0.023796 0.000117 -0.001067 4 Cd -0.000147 -0.022566 -0.023796 10.923514 -0.001231 0.000093 5 Cd -0.021553 -0.027416 0.000117 -0.001231 11.010026 -0.028087 6 Cd -0.020679 -0.024636 -0.001067 0.000093 -0.028087 11.011910 7 Cd -0.020988 -0.001325 -0.025944 0.000108 -0.000323 -0.037087 8 Cd -0.021174 0.000088 -0.025559 -0.001292 -0.000287 -0.000345 9 Cd -0.020347 0.000083 -0.001063 -0.025861 -0.000217 -0.000218 10 Cd -0.025334 -0.001441 0.000087 -0.025936 -0.037564 -0.000109 11 Cd -0.001700 -0.022665 -0.022664 -0.000173 -0.000965 -0.068869 12 Cd -0.001170 -0.021690 -0.000158 -0.023092 -0.067597 -0.000902 13 Cd -0.001774 -0.000170 -0.022915 -0.022828 -0.000030 -0.000032 14 S 0.088475 -0.000017 -0.000009 -0.000015 0.000154 -0.000631 15 C -0.014938 0.000000 0.000000 0.000001 -0.000264 0.000064 16 C -0.013120 -0.000001 0.000000 0.000002 -0.000394 0.000300 17 C -0.002998 0.000000 0.000000 0.000000 -0.000018 0.000346 18 C -0.005785 0.000007 0.000000 -0.000004 0.000670 0.000138 19 O 0.006123 0.000003 0.000000 0.000014 0.000746 0.000082 20 O 0.003527 0.000000 0.000000 0.000000 -0.000008 -0.000039 21 H -0.000102 0.000011 0.000000 0.000011 0.001254 0.000034 22 H -0.000079 0.000000 0.000000 0.000000 0.000001 0.000009 23 O -0.000630 0.000004 0.000000 0.000000 0.004832 -0.000145 24 O -0.000151 0.000000 0.000000 0.000000 0.000056 0.000057 25 Se -0.003690 -0.001977 -0.001877 0.000009 -0.000943 0.262542 26 Se -0.002019 -0.004365 0.254968 -0.000613 0.000030 -0.004447 27 Se 0.227750 -0.000196 -0.004696 -0.000193 -0.000274 -0.003517 28 Se -0.001356 0.258496 -0.004457 -0.000625 -0.004204 0.213657 29 Se 0.003577 0.238101 0.231854 0.234981 -0.001097 -0.001051 30 Se -0.002059 -0.000631 0.257689 -0.004350 -0.000006 -0.000036 31 Se -0.003979 0.000008 -0.001929 -0.001993 -0.000004 -0.000003 32 Se -0.001446 -0.000610 -0.004470 0.260378 -0.000044 -0.000005 33 Se 0.214779 -0.000142 -0.000099 -0.004235 -0.003288 -0.000196 34 Se -0.001209 -0.004503 -0.000631 0.247620 -0.004915 0.000019 35 Se -0.004718 -0.001677 0.000009 -0.001692 0.248747 -0.000776 36 Se 0.211168 -0.003873 -0.000072 -0.000077 0.245648 0.247161 37 Se -0.001050 0.246366 -0.000620 -0.004464 0.218464 -0.004303 7 8 9 10 11 12 1 Cd -0.020988 -0.021174 -0.020347 -0.025334 -0.001700 -0.001170 2 Cd -0.001325 0.000088 0.000083 -0.001441 -0.022665 -0.021690 3 Cd -0.025944 -0.025559 -0.001063 0.000087 -0.022664 -0.000158 4 Cd 0.000108 -0.001292 -0.025861 -0.025936 -0.000173 -0.023092 5 Cd -0.000323 -0.000287 -0.000217 -0.037564 -0.000965 -0.067597 6 Cd -0.037087 -0.000345 -0.000218 -0.000109 -0.068869 -0.000902 7 Cd 11.023805 -0.024791 -0.000203 -0.000331 -0.067915 -0.000031 8 Cd -0.024791 11.024147 -0.036361 -0.000401 -0.000959 -0.000027 9 Cd -0.000203 -0.036361 11.026891 -0.025700 -0.000031 -0.000820 10 Cd -0.000331 -0.000401 -0.025700 11.011343 -0.000033 -0.066348 11 Cd -0.067915 -0.000959 -0.000031 -0.000033 11.120960 -0.000178 12 Cd -0.000031 -0.000027 -0.000820 -0.066348 -0.000178 11.099609 13 Cd -0.000974 -0.067905 -0.068587 -0.000902 -0.000177 -0.000180 14 S -0.000305 0.000090 0.000123 -0.000138 -0.000003 -0.000009 15 C 0.000045 -0.000014 0.000006 0.000246 0.000000 0.000019 16 C -0.000033 -0.000003 0.000008 0.000212 0.000000 -0.000006 17 C -0.000007 -0.000012 -0.000003 0.000006 0.000001 0.000000 18 C -0.000002 -0.000010 -0.000036 -0.000753 0.000000 -0.000003 19 O 0.000005 0.000006 0.000064 0.007373 0.000000 0.000503 20 O 0.000078 -0.000003 0.000001 0.000002 0.000000 0.000000 21 H 0.000000 0.000000 0.000024 0.001027 0.000000 -0.000284 22 H -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 23 O -0.000001 0.000000 0.000000 0.000202 0.000000 0.000018 24 O -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 25 Se 0.257261 -0.000779 -0.000003 -0.000004 0.194351 -0.000004 26 Se 0.213701 -0.004442 -0.000036 -0.000007 0.247640 -0.000002 27 Se 0.249395 0.246556 -0.003891 -0.000402 -0.002113 0.000006 28 Se -0.004269 0.000030 -0.000005 -0.000045 0.242599 0.000422 29 Se -0.001138 -0.001117 -0.001086 -0.001016 -0.003659 -0.003836 30 Se -0.004473 0.212526 -0.004362 0.000026 0.000473 -0.000002 31 Se -0.000835 0.259910 0.259184 -0.000883 -0.000004 -0.000004 32 Se 0.000030 -0.004225 0.210763 -0.004205 -0.000003 0.000383 33 Se -0.000247 -0.003637 0.250818 0.254119 0.000006 -0.002263 34 Se -0.000005 -0.000039 -0.004440 0.212305 -0.000003 0.259939 35 Se -0.000005 -0.000005 -0.000726 0.246290 -0.000004 0.167050 36 Se -0.003331 -0.000224 -0.000303 -0.003657 -0.002259 -0.002528 37 Se -0.000036 -0.000004 0.000019 -0.004716 0.000421 0.256237 13 14 15 16 17 18 1 Cd -0.001774 0.088475 -0.014938 -0.013120 -0.002998 -0.005785 2 Cd -0.000170 -0.000017 0.000000 -0.000001 0.000000 0.000007 3 Cd -0.022915 -0.000009 0.000000 0.000000 0.000000 0.000000 4 Cd -0.022828 -0.000015 0.000001 0.000002 0.000000 -0.000004 5 Cd -0.000030 0.000154 -0.000264 -0.000394 -0.000018 0.000670 6 Cd -0.000032 -0.000631 0.000064 0.000300 0.000346 0.000138 7 Cd -0.000974 -0.000305 0.000045 -0.000033 -0.000007 -0.000002 8 Cd -0.067905 0.000090 -0.000014 -0.000003 -0.000012 -0.000010 9 Cd -0.068587 0.000123 0.000006 0.000008 -0.000003 -0.000036 10 Cd -0.000902 -0.000138 0.000246 0.000212 0.000006 -0.000753 11 Cd -0.000177 -0.000003 0.000000 0.000000 0.000001 0.000000 12 Cd -0.000180 -0.000009 0.000019 -0.000006 0.000000 -0.000003 13 Cd 11.121730 -0.000003 0.000000 0.000000 0.000000 0.000000 14 S -0.000003 5.708773 0.063920 0.048694 -0.011932 -0.017303 15 C 0.000000 0.063920 5.840709 0.068141 -0.015047 0.142166 16 C 0.000000 0.048694 0.068141 5.868263 0.132844 -0.008152 17 C 0.000000 -0.011932 -0.015047 0.132844 4.875891 -0.006541 18 C 0.000000 -0.017303 0.142166 -0.008152 -0.006541 4.851971 19 O 0.000000 0.002864 -0.043479 0.002507 -0.000002 0.236836 20 O 0.000000 0.003206 0.002972 -0.039439 0.246309 0.000021 21 H 0.000000 0.000032 0.002757 -0.000120 0.000001 -0.023637 22 H 0.000000 -0.000004 -0.000103 0.004701 -0.026074 0.000002 23 O 0.000000 0.001625 -0.050198 0.001746 0.000436 0.602535 24 O 0.000000 0.001466 0.001365 -0.046724 0.608763 0.000398 25 Se -0.000004 0.000000 0.000000 -0.000004 0.000002 0.000000 26 Se 0.000481 0.000000 0.000000 0.000000 0.000000 0.000000 27 Se -0.002112 -0.003069 0.000120 -0.000064 0.000008 0.000000 28 Se -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 29 Se -0.003646 0.000000 0.000000 0.000000 0.000000 0.000000 30 Se 0.245607 0.000000 0.000000 0.000000 0.000000 0.000000 31 Se 0.196635 -0.000001 0.000000 0.000000 0.000000 0.000000 32 Se 0.243087 0.000000 0.000000 0.000000 0.000000 0.000000 33 Se -0.002312 -0.009401 -0.000997 0.000742 -0.000002 0.000294 34 Se 0.000457 0.000000 0.000000 0.000000 0.000000 0.000000 35 Se -0.000003 -0.000004 -0.000447 0.000004 0.000000 -0.001511 36 Se 0.000009 -0.010552 0.001600 -0.005591 0.000793 0.003610 37 Se -0.000003 0.000000 -0.000001 0.000000 0.000000 -0.000006 19 20 21 22 23 24 1 Cd 0.006123 0.003527 -0.000102 -0.000079 -0.000630 -0.000151 2 Cd 0.000003 0.000000 0.000011 0.000000 0.000004 0.000000 3 Cd 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 Cd 0.000014 0.000000 0.000011 0.000000 0.000000 0.000000 5 Cd 0.000746 -0.000008 0.001254 0.000001 0.004832 0.000056 6 Cd 0.000082 -0.000039 0.000034 0.000009 -0.000145 0.000057 7 Cd 0.000005 0.000078 0.000000 -0.000003 -0.000001 -0.000003 8 Cd 0.000006 -0.000003 0.000000 0.000000 0.000000 0.000000 9 Cd 0.000064 0.000001 0.000024 0.000000 0.000000 0.000000 10 Cd 0.007373 0.000002 0.001027 0.000000 0.000202 0.000000 11 Cd 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 Cd 0.000503 0.000000 -0.000284 0.000000 0.000018 0.000000 13 Cd 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.002864 0.003206 0.000032 -0.000004 0.001625 0.001466 15 C -0.043479 0.002972 0.002757 -0.000103 -0.050198 0.001365 16 C 0.002507 -0.039439 -0.000120 0.004701 0.001746 -0.046724 17 C -0.000002 0.246309 0.000001 -0.026074 0.000436 0.608763 18 C 0.236836 0.000021 -0.023637 0.000002 0.602535 0.000398 19 O 8.079755 0.000000 0.225638 0.000000 -0.068869 0.000000 20 O 0.000000 8.021454 0.000000 0.253941 0.000000 -0.072154 21 H 0.225638 0.000000 0.334124 0.000000 0.000017 0.000000 22 H 0.000000 0.253941 0.000000 0.353787 0.000000 0.001862 23 O -0.068869 0.000000 0.000017 0.000000 7.712580 0.000064 24 O 0.000000 -0.072154 0.000000 0.001862 0.000064 7.707078 25 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 Se 0.000000 -0.000016 0.000000 0.000000 0.000000 0.000000 28 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 Se -0.000376 0.000000 -0.000065 0.000000 0.000000 0.000000 34 Se -0.000001 0.000000 0.000004 0.000000 0.000000 0.000000 35 Se -0.017810 0.000000 0.039360 0.000000 -0.000067 0.000000 36 Se -0.001224 -0.000043 -0.000132 -0.000002 -0.000932 -0.000005 37 Se -0.000001 0.000000 0.000004 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 Cd -0.003690 -0.002019 0.227750 -0.001356 0.003577 -0.002059 2 Cd -0.001977 -0.004365 -0.000196 0.258496 0.238101 -0.000631 3 Cd -0.001877 0.254968 -0.004696 -0.004457 0.231854 0.257689 4 Cd 0.000009 -0.000613 -0.000193 -0.000625 0.234981 -0.004350 5 Cd -0.000943 0.000030 -0.000274 -0.004204 -0.001097 -0.000006 6 Cd 0.262542 -0.004447 -0.003517 0.213657 -0.001051 -0.000036 7 Cd 0.257261 0.213701 0.249395 -0.004269 -0.001138 -0.004473 8 Cd -0.000779 -0.004442 0.246556 0.000030 -0.001117 0.212526 9 Cd -0.000003 -0.000036 -0.003891 -0.000005 -0.001086 -0.004362 10 Cd -0.000004 -0.000007 -0.000402 -0.000045 -0.001016 0.000026 11 Cd 0.194351 0.247640 -0.002113 0.242599 -0.003659 0.000473 12 Cd -0.000004 -0.000002 0.000006 0.000422 -0.003836 -0.000002 13 Cd -0.000004 0.000481 -0.002112 -0.000003 -0.003646 0.245607 14 S 0.000000 0.000000 -0.003069 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000120 0.000000 0.000000 0.000000 16 C -0.000004 0.000000 -0.000064 0.000000 0.000000 0.000000 17 C 0.000002 0.000000 0.000008 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 -0.000016 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 Se 5.789285 -0.034015 -0.005635 -0.032161 0.000006 0.000000 26 Se -0.034015 5.800047 -0.006143 -0.004983 -0.006270 -0.015127 27 Se -0.005635 -0.006143 5.860564 0.000003 -0.000054 -0.006179 28 Se -0.032161 -0.004983 0.000003 5.801288 -0.006316 0.000000 29 Se 0.000006 -0.006270 -0.000054 -0.006316 5.915226 -0.006289 30 Se 0.000000 -0.015127 -0.006179 0.000000 -0.006289 5.801579 31 Se 0.000000 0.000000 -0.005587 0.000000 0.000006 -0.034034 32 Se 0.000000 0.000000 0.000003 0.000000 -0.006367 -0.004937 33 Se 0.000000 0.000000 -0.006714 0.000000 -0.000067 0.000004 34 Se 0.000000 0.000000 0.000000 0.000000 -0.006394 0.000000 35 Se 0.000000 0.000000 0.000000 0.000000 0.000006 0.000000 36 Se -0.006286 0.000003 -0.006484 -0.006749 -0.000081 0.000000 37 Se 0.000000 0.000000 0.000000 -0.013473 -0.006510 0.000000 31 32 33 34 35 36 1 Cd -0.003979 -0.001446 0.214779 -0.001209 -0.004718 0.211168 2 Cd 0.000008 -0.000610 -0.000142 -0.004503 -0.001677 -0.003873 3 Cd -0.001929 -0.004470 -0.000099 -0.000631 0.000009 -0.000072 4 Cd -0.001993 0.260378 -0.004235 0.247620 -0.001692 -0.000077 5 Cd -0.000004 -0.000044 -0.003288 -0.004915 0.248747 0.245648 6 Cd -0.000003 -0.000005 -0.000196 0.000019 -0.000776 0.247161 7 Cd -0.000835 0.000030 -0.000247 -0.000005 -0.000005 -0.003331 8 Cd 0.259910 -0.004225 -0.003637 -0.000039 -0.000005 -0.000224 9 Cd 0.259184 0.210763 0.250818 -0.004440 -0.000726 -0.000303 10 Cd -0.000883 -0.004205 0.254119 0.212305 0.246290 -0.003657 11 Cd -0.000004 -0.000003 0.000006 -0.000003 -0.000004 -0.002259 12 Cd -0.000004 0.000383 -0.002263 0.259939 0.167050 -0.002528 13 Cd 0.196635 0.243087 -0.002312 0.000457 -0.000003 0.000009 14 S -0.000001 0.000000 -0.009401 0.000000 -0.000004 -0.010552 15 C 0.000000 0.000000 -0.000997 0.000000 -0.000447 0.001600 16 C 0.000000 0.000000 0.000742 0.000000 0.000004 -0.005591 17 C 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000793 18 C 0.000000 0.000000 0.000294 0.000000 -0.001511 0.003610 19 O 0.000000 0.000000 -0.000376 -0.000001 -0.017810 -0.001224 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000043 21 H 0.000000 0.000000 -0.000065 0.000004 0.039360 -0.000132 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 23 O 0.000000 0.000000 0.000000 0.000000 -0.000067 -0.000932 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 25 Se 0.000000 0.000000 0.000000 0.000000 0.000000 -0.006286 26 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 27 Se -0.005587 0.000003 -0.006714 0.000000 0.000000 -0.006484 28 Se 0.000000 0.000000 0.000000 0.000000 0.000000 -0.006749 29 Se 0.000006 -0.006367 -0.000067 -0.006394 0.000006 -0.000081 30 Se -0.034034 -0.004937 0.000004 0.000000 0.000000 0.000000 31 Se 5.783096 -0.032588 -0.006151 0.000000 0.000000 0.000000 32 Se -0.032588 5.801451 -0.006303 -0.013718 0.000000 0.000000 33 Se -0.006151 -0.006303 5.862626 -0.006612 -0.005700 -0.005496 34 Se 0.000000 -0.013718 -0.006612 5.791159 -0.032662 0.000003 35 Se 0.000000 0.000000 -0.005700 -0.032662 5.915628 -0.006956 36 Se 0.000000 0.000000 -0.005496 0.000003 -0.006956 5.941433 37 Se 0.000000 0.000000 0.000003 -0.005119 -0.031492 -0.006232 37 1 Cd -0.001050 2 Cd 0.246366 3 Cd -0.000620 4 Cd -0.004464 5 Cd 0.218464 6 Cd -0.004303 7 Cd -0.000036 8 Cd -0.000004 9 Cd 0.000019 10 Cd -0.004716 11 Cd 0.000421 12 Cd 0.256237 13 Cd -0.000003 14 S 0.000000 15 C -0.000001 16 C 0.000000 17 C 0.000000 18 C -0.000006 19 O -0.000001 20 O 0.000000 21 H 0.000004 22 H 0.000000 23 O 0.000000 24 O 0.000000 25 Se 0.000000 26 Se 0.000000 27 Se 0.000000 28 Se -0.013473 29 Se -0.006510 30 Se 0.000000 31 Se 0.000000 32 Se 0.000000 33 Se 0.000003 34 Se -0.005119 35 Se -0.031492 36 Se -0.006232 37 Se 5.783478 Mulliken atomic charges: 1 1 Cd 0.595392 2 Cd 0.496585 3 Cd 0.497710 4 Cd 0.498455 5 Cd 0.469984 6 Cd 0.460768 7 Cd 0.450176 8 Cd 0.450263 9 Cd 0.446314 10 Cd 0.466688 11 Cd 0.387928 12 Cd 0.406951 13 Cd 0.386555 14 S 0.133976 15 C 0.001358 16 C -0.014514 17 C 0.197236 18 C 0.225094 19 O -0.430758 20 O -0.419809 21 H 0.420042 22 H 0.411963 23 O -0.203216 24 O -0.202073 25 Se -0.416073 26 Se -0.434401 27 Se -0.527066 28 Se -0.437848 29 Se -0.567764 30 Se -0.435418 31 Se -0.410843 32 Se -0.437174 33 Se -0.519089 34 Se -0.431254 35 Se -0.510838 36 Se -0.578339 37 Se -0.426963 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cd 0.595392 2 Cd 0.496585 3 Cd 0.497710 4 Cd 0.498455 5 Cd 0.469984 6 Cd 0.460768 7 Cd 0.450176 8 Cd 0.450263 9 Cd 0.446314 10 Cd 0.466688 11 Cd 0.387928 12 Cd 0.406951 13 Cd 0.386555 14 S 0.133976 15 C 0.001358 16 C -0.014514 17 C 0.197236 18 C 0.225094 19 O -0.010715 20 O -0.007846 23 O -0.203216 24 O -0.202073 25 Se -0.416073 26 Se -0.434401 27 Se -0.527066 28 Se -0.437848 29 Se -0.567764 30 Se -0.435418 31 Se -0.410843 32 Se -0.437174 33 Se -0.519089 34 Se -0.431254 35 Se -0.510838 36 Se -0.578339 37 Se -0.426963 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 27595.7456 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9482 Y= 0.7367 Z= -0.7380 Tot= 1.4094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -524.4674 YY= -492.5013 ZZ= -479.6794 XY= -1.5306 XZ= -0.1274 YZ= 11.6954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5847 YY= 6.3814 ZZ= 19.2033 XY= -1.5306 XZ= -0.1274 YZ= 11.6954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 513.2858 YYY= 43.9048 ZZZ= -361.1520 XYY= 41.3952 XXY= -10.2381 XXZ= -263.0880 XZZ= 93.9340 YZZ= 97.7284 YYZ= -94.3502 XYZ= -31.4888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27496.0406 YYYY= -22957.6232 ZZZZ= -18350.7227 XXXY= -414.8982 XXXZ= 2041.4417 YYYX= 33.3047 YYYZ= -285.0360 ZZZX= 977.7861 ZZZY= 785.8294 XXYY= -8392.6239 XXZZ= -8321.5032 YYZZ= -6331.0417 XXYZ= 391.2137 YYXZ= 664.7368 ZZXY= -28.3465 N-N= 4.076353660921D+03 E-N=-1.110769311253D+04 KE= 1.026922053087D+03 1|1|UNPC-FSTI41-HP|FOpt|RB3LYP|LANL2DZ|C4H2Cd13O4S1Se13|FSTI41|18-Oct- 2011|0||# opt b3lyp/lanl2dz geom=connectivity||13 molecule cluster, op t||0,1|Cd,-0.3563654961,0.1365485489,2.6868542548|Cd,-1.897210647,0.20 10555036,-2.8777364505|Cd,2.3306626598,1.5246757421,-2.1924605565|Cd,1 .3120072685,-2.8350005571,-1.9337900441|Cd,-3.8596421531,-1.2981730227 ,0.2956014822|Cd,-2.8847527788,2.8100448777,0.094794567|Cd,0.788689122 ,3.9158867553,0.7187116466|Cd,3.8123716908,1.0741180307,1.5801535342|C d,2.9689416149,-2.7118108074,1.7675848934|Cd,-1.0557395291,-3.91978977 82,1.18426214|Cd,-0.943084433,4.3800782626,-2.1643853313|Cd,-2.8820795 98,-3.8516627074,-1.6945123622|Cd,5.1016270539,-1.3209935619,-0.447080 3205|S,-1.2331386427,-0.2031208539,5.4930518374|C,-3.1437111285,-0.475 2217712,5.2560401602|C,-2.9382681094,0.7067130562,5.7623299863|C,-3.47 09442199,1.9943902212,6.2155374295|C,-4.0512876057,-1.4758981321,4.667 204692|O,-3.3301440731,-2.4787210756,4.0831714178|O,-2.4566864947,2.89 9728246,6.4232967472|H,-3.8633976704,-3.1031435003,3.5226132493|H,-2.8 021214682,3.7757265287,6.7120994197|O,-5.285373869,-1.3792180051,4.692 1805941|O,-4.6751211215,2.2271152896,6.385969547|Se,-1.606661445,5.162 2910246,0.4511729891|Se,1.7193868855,4.138263315,-1.8899277723|Se,1.54 85617098,2.1326803325,2.5824453937|Se,-2.9690977839,2.6715720872,-2.67 41168596|Se,0.7199217836,-0.4609672377,-3.1052825074|Se,4.7526276845,1 .282110866,-1.0285917459|Se,5.1157491543,-1.1717599039,2.3532209011|Se ,3.6428830287,-3.5636593953,-0.7886233518|Se,0.5117299136,-2.497803520 9,2.8151425523|Se,-0.4209636626,-4.8420408771,-1.3548467752|Se,-3.7723 051311,-3.9170529561,1.0202652428|Se,-2.9203520736,0.7227754788,1.7788 675285|Se,-3.9609499154,-1.5145556131,-2.452230919||Version=IA32W-G09R evB.01|State=1-A|HF=-1210.3985684|RMSD=4.060e-009|RMSF=2.337e-005|Dipo le=0.3409738,0.2635123,-0.3489574|Quadrupole=-18.7637783,6.5138602,12. 2499181,-0.5495019,2.6995908,9.5457374|PG=C01 [X(C4H2Cd13O4S1Se13)]||@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 1 days 9 hours 55 minutes 52.0 seconds. File lengths (MBytes): RWF= 115 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 18 22:57:30 2011.