Entering Gaussian System, Link 0=g16 Input=N3MoS4.gjf Output=N3MoS4.log Initial command: /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe "/rds/general/user/rzepa/ephemeral/1805753.pbs-7/Gau-3218708.inp" -scrdir="/rds/general/user/rzepa/ephemeral/1805753.pbs-7/" Entering Link 1 = /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe PID= 3218709. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 26-Feb-2026 ****************************************** %Chk=checkpoint.chk %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=44237MB -------------------------------------------------------------- # opt freq scrf=(cpcm,solvent=dichloromethane) def2tzvpp mn15l -------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,30=1,70=2101,71=1,72=9,74=-72/1,2,3; 4//1; 5/5=2,38=5,53=9/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=202,11=2,25=1,30=1,70=2105,71=1,72=9,74=-72/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=9/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ MUJJOT ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 5.2132 0.3353 18.6355 S 3.8591 1.6337 19.8969 S 3.7359 -1.3437 18.4607 S 2.2168 0.4897 20.7008 S 1.8977 -0.9764 19.5046 N 6.6054 2.046 18.1336 N 6.4874 -0.4957 16.9443 O 6.3773 -0.2028 19.7146 N 4.3595 1.3497 16.6506 C 5.98 3.057 17.3105 H 5.6132 3.7405 17.8943 H 6.6739 3.4836 16.7775 C 4.987 2.6439 16.462 H 5.3504 2.6619 15.5628 H 4.2849 3.3131 16.4947 C 6.804 -1.8853 17.1909 H 6.0108 -2.4178 17.1038 H 7.1596 -1.9814 18.0792 H 7.4588 -2.1827 16.5527 C 2.9055 1.5172 16.7086 H 2.6687 1.9754 17.5208 H 2.4809 0.6587 16.6905 H 2.6114 2.037 15.9544 C 7.7493 0.2779 16.9225 H 8.4237 -0.2561 17.3649 H 8.0169 0.3688 15.9979 C 7.7797 1.5172 17.4809 H 8.0247 2.1429 16.7811 H 8.4995 1.5247 18.13 C 4.7485 0.5032 15.5157 H 3.9809 -0.0511 15.2908 H 4.9067 1.0838 14.7578 C 5.8109 -0.3155 15.6281 H 6.4826 0.0008 15.0044 H 5.5347 -1.1935 15.3271 C 7.1249 2.6664 19.3701 H 7.8027 3.3071 19.1453 H 7.506 1.9837 19.9321 H 6.4102 3.1006 19.8378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2607 estimate D2E/DX2 ! ! R2 R(1,3) 2.2432 estimate D2E/DX2 ! ! R3 R(1,6) 2.262 estimate D2E/DX2 ! ! R4 R(1,7) 2.2747 estimate D2E/DX2 ! ! R5 R(1,8) 1.676 estimate D2E/DX2 ! ! R6 R(2,4) 2.1569 estimate D2E/DX2 ! ! R7 R(3,5) 2.1456 estimate D2E/DX2 ! ! R8 R(4,5) 1.9189 estimate D2E/DX2 ! ! R9 R(6,10) 1.4459 estimate D2E/DX2 ! ! R10 R(6,27) 1.4438 estimate D2E/DX2 ! ! R11 R(6,36) 1.4777 estimate D2E/DX2 ! ! R12 R(7,16) 1.4464 estimate D2E/DX2 ! ! R13 R(7,24) 1.4803 estimate D2E/DX2 ! ! R14 R(7,33) 1.4908 estimate D2E/DX2 ! ! R15 R(9,13) 1.4506 estimate D2E/DX2 ! ! R16 R(9,20) 1.4648 estimate D2E/DX2 ! ! R17 R(9,30) 1.4683 estimate D2E/DX2 ! ! R18 R(10,11) 0.9708 estimate D2E/DX2 ! ! R19 R(10,12) 0.9734 estimate D2E/DX2 ! ! R20 R(10,13) 1.3699 estimate D2E/DX2 ! ! R21 R(13,14) 0.97 estimate D2E/DX2 ! ! R22 R(13,15) 0.9705 estimate D2E/DX2 ! ! R23 R(16,17) 0.9593 estimate D2E/DX2 ! ! R24 R(16,18) 0.9616 estimate D2E/DX2 ! ! R25 R(16,19) 0.9615 estimate D2E/DX2 ! ! R26 R(20,21) 0.9621 estimate D2E/DX2 ! ! R27 R(20,22) 0.9579 estimate D2E/DX2 ! ! R28 R(20,23) 0.962 estimate D2E/DX2 ! ! R29 R(24,25) 0.9673 estimate D2E/DX2 ! ! R30 R(24,26) 0.9668 estimate D2E/DX2 ! ! R31 R(24,27) 1.3596 estimate D2E/DX2 ! ! R32 R(27,28) 0.9702 estimate D2E/DX2 ! ! R33 R(27,29) 0.9693 estimate D2E/DX2 ! ! R34 R(30,31) 0.9732 estimate D2E/DX2 ! ! R35 R(30,32) 0.9677 estimate D2E/DX2 ! ! R36 R(30,33) 1.346 estimate D2E/DX2 ! ! R37 R(33,34) 0.9697 estimate D2E/DX2 ! ! R38 R(33,35) 0.9684 estimate D2E/DX2 ! ! R39 R(36,37) 0.9594 estimate D2E/DX2 ! ! R40 R(36,38) 0.9629 estimate D2E/DX2 ! ! R41 R(36,39) 0.9582 estimate D2E/DX2 ! ! A1 A(2,1,3) 94.5251 estimate D2E/DX2 ! ! A2 A(2,1,6) 93.3308 estimate D2E/DX2 ! ! A3 A(2,1,7) 163.7798 estimate D2E/DX2 ! ! A4 A(2,1,8) 103.9558 estimate D2E/DX2 ! ! A5 A(3,1,6) 162.5729 estimate D2E/DX2 ! ! A6 A(3,1,7) 92.1508 estimate D2E/DX2 ! ! A7 A(3,1,8) 105.5022 estimate D2E/DX2 ! ! A8 A(6,1,7) 76.5 estimate D2E/DX2 ! ! A9 A(6,1,8) 87.6034 estimate D2E/DX2 ! ! A10 A(7,1,8) 88.4146 estimate D2E/DX2 ! ! A11 A(1,2,4) 111.0644 estimate D2E/DX2 ! ! A12 A(1,3,5) 113.4637 estimate D2E/DX2 ! ! A13 A(2,4,5) 107.4286 estimate D2E/DX2 ! ! A14 A(3,5,4) 106.9548 estimate D2E/DX2 ! ! A15 A(1,6,10) 112.8855 estimate D2E/DX2 ! ! A16 A(1,6,27) 108.899 estimate D2E/DX2 ! ! A17 A(1,6,36) 110.3784 estimate D2E/DX2 ! ! A18 A(10,6,27) 110.5195 estimate D2E/DX2 ! ! A19 A(10,6,36) 109.5621 estimate D2E/DX2 ! ! A20 A(27,6,36) 104.247 estimate D2E/DX2 ! ! A21 A(1,7,16) 110.2937 estimate D2E/DX2 ! ! A22 A(1,7,24) 107.3102 estimate D2E/DX2 ! ! A23 A(1,7,33) 110.9807 estimate D2E/DX2 ! ! A24 A(16,7,24) 108.5415 estimate D2E/DX2 ! ! A25 A(16,7,33) 111.468 estimate D2E/DX2 ! ! A26 A(24,7,33) 108.0989 estimate D2E/DX2 ! ! A27 A(13,9,20) 109.4219 estimate D2E/DX2 ! ! A28 A(13,9,30) 107.4131 estimate D2E/DX2 ! ! A29 A(20,9,30) 111.0707 estimate D2E/DX2 ! ! A30 A(6,10,11) 108.2619 estimate D2E/DX2 ! ! A31 A(6,10,12) 108.0467 estimate D2E/DX2 ! ! A32 A(6,10,13) 117.0816 estimate D2E/DX2 ! ! A33 A(11,10,12) 106.8606 estimate D2E/DX2 ! ! A34 A(11,10,13) 108.113 estimate D2E/DX2 ! ! A35 A(12,10,13) 108.0425 estimate D2E/DX2 ! ! A36 A(9,13,10) 120.1369 estimate D2E/DX2 ! ! A37 A(9,13,14) 107.4055 estimate D2E/DX2 ! ! A38 A(9,13,15) 107.3298 estimate D2E/DX2 ! ! A39 A(10,13,14) 107.2781 estimate D2E/DX2 ! ! A40 A(10,13,15) 107.1935 estimate D2E/DX2 ! ! A41 A(14,13,15) 106.826 estimate D2E/DX2 ! ! A42 A(7,16,17) 109.6832 estimate D2E/DX2 ! ! A43 A(7,16,18) 109.5386 estimate D2E/DX2 ! ! A44 A(7,16,19) 109.4547 estimate D2E/DX2 ! ! A45 A(17,16,18) 109.5205 estimate D2E/DX2 ! ! A46 A(17,16,19) 109.3373 estimate D2E/DX2 ! ! A47 A(18,16,19) 109.2922 estimate D2E/DX2 ! ! A48 A(9,20,21) 109.4022 estimate D2E/DX2 ! ! A49 A(9,20,22) 109.6794 estimate D2E/DX2 ! ! A50 A(9,20,23) 109.5242 estimate D2E/DX2 ! ! A51 A(21,20,22) 109.4912 estimate D2E/DX2 ! ! A52 A(21,20,23) 109.2228 estimate D2E/DX2 ! ! A53 A(22,20,23) 109.5065 estimate D2E/DX2 ! ! A54 A(7,24,25) 107.4032 estimate D2E/DX2 ! ! A55 A(7,24,26) 107.4072 estimate D2E/DX2 ! ! A56 A(7,24,27) 119.2981 estimate D2E/DX2 ! ! A57 A(25,24,26) 107.236 estimate D2E/DX2 ! ! A58 A(25,24,27) 107.4436 estimate D2E/DX2 ! ! A59 A(26,24,27) 107.5101 estimate D2E/DX2 ! ! A60 A(6,27,24) 120.0869 estimate D2E/DX2 ! ! A61 A(6,27,28) 107.1732 estimate D2E/DX2 ! ! A62 A(6,27,29) 107.3627 estimate D2E/DX2 ! ! A63 A(24,27,28) 107.293 estimate D2E/DX2 ! ! A64 A(24,27,29) 107.379 estimate D2E/DX2 ! ! A65 A(28,27,29) 106.8891 estimate D2E/DX2 ! ! A66 A(9,30,31) 107.3397 estimate D2E/DX2 ! ! A67 A(9,30,32) 107.6234 estimate D2E/DX2 ! ! A68 A(9,30,33) 119.6862 estimate D2E/DX2 ! ! A69 A(31,30,32) 106.8386 estimate D2E/DX2 ! ! A70 A(31,30,33) 107.1837 estimate D2E/DX2 ! ! A71 A(32,30,33) 107.5355 estimate D2E/DX2 ! ! A72 A(7,33,30) 120.3602 estimate D2E/DX2 ! ! A73 A(7,33,34) 107.0358 estimate D2E/DX2 ! ! A74 A(7,33,35) 107.1129 estimate D2E/DX2 ! ! A75 A(30,33,34) 107.1368 estimate D2E/DX2 ! ! A76 A(30,33,35) 107.482 estimate D2E/DX2 ! ! A77 A(34,33,35) 107.0616 estimate D2E/DX2 ! ! A78 A(6,36,37) 109.431 estimate D2E/DX2 ! ! A79 A(6,36,38) 109.2598 estimate D2E/DX2 ! ! A80 A(6,36,39) 109.6616 estimate D2E/DX2 ! ! A81 A(37,36,38) 109.307 estimate D2E/DX2 ! ! A82 A(37,36,39) 109.7989 estimate D2E/DX2 ! ! A83 A(38,36,39) 109.3671 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 15.1941 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 179.625 estimate D2E/DX2 ! ! D3 D(7,1,2,4) 129.2002 estimate D2E/DX2 ! ! D4 D(8,1,2,4) -92.0194 estimate D2E/DX2 ! ! D5 D(2,1,3,5) -0.7393 estimate D2E/DX2 ! ! D6 D(6,1,3,5) -117.2735 estimate D2E/DX2 ! ! D7 D(7,1,3,5) -165.9451 estimate D2E/DX2 ! ! D8 D(8,1,3,5) 105.1044 estimate D2E/DX2 ! ! D9 D(2,1,6,10) -66.5759 estimate D2E/DX2 ! ! D10 D(2,1,6,27) 170.2852 estimate D2E/DX2 ! ! D11 D(2,1,6,36) 56.4149 estimate D2E/DX2 ! ! D12 D(3,1,6,10) 50.1219 estimate D2E/DX2 ! ! D13 D(3,1,6,27) -73.017 estimate D2E/DX2 ! ! D14 D(3,1,6,36) 173.1128 estimate D2E/DX2 ! ! D15 D(7,1,6,10) 100.6315 estimate D2E/DX2 ! ! D16 D(7,1,6,27) -22.5074 estimate D2E/DX2 ! ! D17 D(7,1,6,36) -136.3776 estimate D2E/DX2 ! ! D18 D(8,1,6,10) -170.4246 estimate D2E/DX2 ! ! D19 D(8,1,6,27) 66.4365 estimate D2E/DX2 ! ! D20 D(8,1,6,36) -47.4337 estimate D2E/DX2 ! ! D21 D(2,1,7,16) -166.4983 estimate D2E/DX2 ! ! D22 D(2,1,7,24) 75.4435 estimate D2E/DX2 ! ! D23 D(2,1,7,33) -42.4622 estimate D2E/DX2 ! ! D24 D(3,1,7,16) -52.1834 estimate D2E/DX2 ! ! D25 D(3,1,7,24) -170.2417 estimate D2E/DX2 ! ! D26 D(3,1,7,33) 71.8527 estimate D2E/DX2 ! ! D27 D(6,1,7,16) 141.1896 estimate D2E/DX2 ! ! D28 D(6,1,7,24) 23.1313 estimate D2E/DX2 ! ! D29 D(6,1,7,33) -94.7743 estimate D2E/DX2 ! ! D30 D(8,1,7,16) 53.2742 estimate D2E/DX2 ! ! D31 D(8,1,7,24) -64.784 estimate D2E/DX2 ! ! D32 D(8,1,7,33) 177.3103 estimate D2E/DX2 ! ! D33 D(1,2,4,5) -26.8006 estimate D2E/DX2 ! ! D34 D(1,3,5,4) -15.3684 estimate D2E/DX2 ! ! D35 D(2,4,5,3) 24.5354 estimate D2E/DX2 ! ! D36 D(1,6,10,11) 92.9231 estimate D2E/DX2 ! ! D37 D(1,6,10,12) -151.6889 estimate D2E/DX2 ! ! D38 D(1,6,10,13) -29.5171 estimate D2E/DX2 ! ! D39 D(27,6,10,11) -144.8427 estimate D2E/DX2 ! ! D40 D(27,6,10,12) -29.4548 estimate D2E/DX2 ! ! D41 D(27,6,10,13) 92.717 estimate D2E/DX2 ! ! D42 D(36,6,10,11) -30.5207 estimate D2E/DX2 ! ! D43 D(36,6,10,12) 84.8672 estimate D2E/DX2 ! ! D44 D(36,6,10,13) -152.961 estimate D2E/DX2 ! ! D45 D(1,6,27,24) 18.9281 estimate D2E/DX2 ! ! D46 D(1,6,27,28) 141.5183 estimate D2E/DX2 ! ! D47 D(1,6,27,29) -103.9486 estimate D2E/DX2 ! ! D48 D(10,6,27,24) -105.6154 estimate D2E/DX2 ! ! D49 D(10,6,27,28) 16.9748 estimate D2E/DX2 ! ! D50 D(10,6,27,29) 131.5079 estimate D2E/DX2 ! ! D51 D(36,6,27,24) 136.7463 estimate D2E/DX2 ! ! D52 D(36,6,27,28) -100.6635 estimate D2E/DX2 ! ! D53 D(36,6,27,29) 13.8696 estimate D2E/DX2 ! ! D54 D(1,6,36,37) 172.2884 estimate D2E/DX2 ! ! D55 D(1,6,36,38) 52.6422 estimate D2E/DX2 ! ! D56 D(1,6,36,39) -67.217 estimate D2E/DX2 ! ! D57 D(10,6,36,37) -62.8032 estimate D2E/DX2 ! ! D58 D(10,6,36,38) 177.5506 estimate D2E/DX2 ! ! D59 D(10,6,36,39) 57.6914 estimate D2E/DX2 ! ! D60 D(27,6,36,37) 55.4928 estimate D2E/DX2 ! ! D61 D(27,6,36,38) -64.1534 estimate D2E/DX2 ! ! D62 D(27,6,36,39) 175.9874 estimate D2E/DX2 ! ! D63 D(1,7,16,17) 69.4712 estimate D2E/DX2 ! ! D64 D(1,7,16,18) -50.7614 estimate D2E/DX2 ! ! D65 D(1,7,16,19) -170.5732 estimate D2E/DX2 ! ! D66 D(24,7,16,17) -173.2299 estimate D2E/DX2 ! ! D67 D(24,7,16,18) 66.5375 estimate D2E/DX2 ! ! D68 D(24,7,16,19) -53.2743 estimate D2E/DX2 ! ! D69 D(33,7,16,17) -54.2832 estimate D2E/DX2 ! ! D70 D(33,7,16,18) -174.5158 estimate D2E/DX2 ! ! D71 D(33,7,16,19) 65.6724 estimate D2E/DX2 ! ! D72 D(1,7,24,25) 100.319 estimate D2E/DX2 ! ! D73 D(1,7,24,26) -144.6128 estimate D2E/DX2 ! ! D74 D(1,7,24,27) -22.0999 estimate D2E/DX2 ! ! D75 D(16,7,24,25) -18.871 estimate D2E/DX2 ! ! D76 D(16,7,24,26) 96.1971 estimate D2E/DX2 ! ! D77 D(16,7,24,27) -141.29 estimate D2E/DX2 ! ! D78 D(33,7,24,25) -139.9174 estimate D2E/DX2 ! ! D79 D(33,7,24,26) -24.8492 estimate D2E/DX2 ! ! D80 D(33,7,24,27) 97.6637 estimate D2E/DX2 ! ! D81 D(1,7,33,30) 13.5459 estimate D2E/DX2 ! ! D82 D(1,7,33,34) 136.001 estimate D2E/DX2 ! ! D83 D(1,7,33,35) -109.4532 estimate D2E/DX2 ! ! D84 D(16,7,33,30) 136.9103 estimate D2E/DX2 ! ! D85 D(16,7,33,34) -100.6346 estimate D2E/DX2 ! ! D86 D(16,7,33,35) 13.9111 estimate D2E/DX2 ! ! D87 D(24,7,33,30) -103.8795 estimate D2E/DX2 ! ! D88 D(24,7,33,34) 18.5756 estimate D2E/DX2 ! ! D89 D(24,7,33,35) 133.1214 estimate D2E/DX2 ! ! D90 D(20,9,13,10) 127.2406 estimate D2E/DX2 ! ! D91 D(20,9,13,14) -109.9461 estimate D2E/DX2 ! ! D92 D(20,9,13,15) 4.6111 estimate D2E/DX2 ! ! D93 D(30,9,13,10) -112.0887 estimate D2E/DX2 ! ! D94 D(30,9,13,14) 10.7246 estimate D2E/DX2 ! ! D95 D(30,9,13,15) 125.2818 estimate D2E/DX2 ! ! D96 D(13,9,20,21) -68.9761 estimate D2E/DX2 ! ! D97 D(13,9,20,22) 170.9142 estimate D2E/DX2 ! ! D98 D(13,9,20,23) 50.7101 estimate D2E/DX2 ! ! D99 D(30,9,20,21) 172.6061 estimate D2E/DX2 ! ! D100 D(30,9,20,22) 52.4964 estimate D2E/DX2 ! ! D101 D(30,9,20,23) -67.7077 estimate D2E/DX2 ! ! D102 D(13,9,30,31) -143.2867 estimate D2E/DX2 ! ! D103 D(13,9,30,32) -28.6039 estimate D2E/DX2 ! ! D104 D(13,9,30,33) 94.4201 estimate D2E/DX2 ! ! D105 D(20,9,30,31) -23.6631 estimate D2E/DX2 ! ! D106 D(20,9,30,32) 91.0197 estimate D2E/DX2 ! ! D107 D(20,9,30,33) -145.9563 estimate D2E/DX2 ! ! D108 D(6,10,13,9) 16.2382 estimate D2E/DX2 ! ! D109 D(6,10,13,14) -106.6368 estimate D2E/DX2 ! ! D110 D(6,10,13,15) 138.9337 estimate D2E/DX2 ! ! D111 D(11,10,13,9) -106.279 estimate D2E/DX2 ! ! D112 D(11,10,13,14) 130.8461 estimate D2E/DX2 ! ! D113 D(11,10,13,15) 16.4166 estimate D2E/DX2 ! ! D114 D(12,10,13,9) 138.4121 estimate D2E/DX2 ! ! D115 D(12,10,13,14) 15.5371 estimate D2E/DX2 ! ! D116 D(12,10,13,15) -98.8923 estimate D2E/DX2 ! ! D117 D(7,24,27,6) 2.4419 estimate D2E/DX2 ! ! D118 D(7,24,27,28) -120.0902 estimate D2E/DX2 ! ! D119 D(7,24,27,29) 125.3106 estimate D2E/DX2 ! ! D120 D(25,24,27,6) -119.9571 estimate D2E/DX2 ! ! D121 D(25,24,27,28) 117.5109 estimate D2E/DX2 ! ! D122 D(25,24,27,29) 2.9116 estimate D2E/DX2 ! ! D123 D(26,24,27,6) 124.9039 estimate D2E/DX2 ! ! D124 D(26,24,27,28) 2.3719 estimate D2E/DX2 ! ! D125 D(26,24,27,29) -112.2274 estimate D2E/DX2 ! ! D126 D(9,30,33,7) 7.7214 estimate D2E/DX2 ! ! D127 D(9,30,33,34) -114.6849 estimate D2E/DX2 ! ! D128 D(9,30,33,35) 130.5429 estimate D2E/DX2 ! ! D129 D(31,30,33,7) -114.6483 estimate D2E/DX2 ! ! D130 D(31,30,33,34) 122.9454 estimate D2E/DX2 ! ! D131 D(31,30,33,35) 8.1732 estimate D2E/DX2 ! ! D132 D(32,30,33,7) 130.7881 estimate D2E/DX2 ! ! D133 D(32,30,33,34) 8.3818 estimate D2E/DX2 ! ! D134 D(32,30,33,35) -106.3904 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 234 maximum allowed number of steps= 234. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.213200 0.335300 18.635500 2 16 0 3.859100 1.633700 19.896900 3 16 0 3.735900 -1.343700 18.460700 4 16 0 2.216800 0.489700 20.700800 5 16 0 1.897700 -0.976400 19.504600 6 7 0 6.605400 2.046000 18.133600 7 7 0 6.487400 -0.495700 16.944300 8 8 0 6.377300 -0.202800 19.714600 9 7 0 4.359500 1.349700 16.650600 10 6 0 5.980000 3.057000 17.310500 11 1 0 5.613200 3.740500 17.894300 12 1 0 6.673900 3.483600 16.777500 13 6 0 4.987000 2.643900 16.462000 14 1 0 5.350400 2.661900 15.562800 15 1 0 4.284900 3.313100 16.494700 16 6 0 6.804000 -1.885300 17.190900 17 1 0 6.010800 -2.417800 17.103800 18 1 0 7.159600 -1.981400 18.079200 19 1 0 7.458800 -2.182700 16.552700 20 6 0 2.905500 1.517200 16.708600 21 1 0 2.668700 1.975400 17.520800 22 1 0 2.480900 0.658700 16.690500 23 1 0 2.611400 2.037000 15.954400 24 6 0 7.749300 0.277900 16.922500 25 1 0 8.423700 -0.256100 17.364900 26 1 0 8.016900 0.368800 15.997900 27 6 0 7.779700 1.517200 17.480900 28 1 0 8.024700 2.142900 16.781100 29 1 0 8.499500 1.524700 18.130000 30 6 0 4.748500 0.503200 15.515700 31 1 0 3.980900 -0.051100 15.290800 32 1 0 4.906700 1.083800 14.757800 33 6 0 5.810900 -0.315500 15.628100 34 1 0 6.482600 0.000800 15.004400 35 1 0 5.534700 -1.193500 15.327100 36 6 0 7.124900 2.666400 19.370100 37 1 0 7.802700 3.307100 19.145300 38 1 0 7.506000 1.983700 19.932100 39 1 0 6.410200 3.100600 19.837800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.260655 0.000000 3 S 2.243215 3.307984 0.000000 4 S 3.642488 2.156882 3.269108 0.000000 5 S 3.669936 3.288406 2.145604 1.918898 0.000000 6 N 2.261994 3.289587 4.453211 5.317179 5.759946 7 N 2.274710 4.490006 3.254124 5.772376 5.277457 8 O 1.676048 3.122066 3.138616 4.331502 4.550755 9 N 2.386973 3.296895 3.304503 4.662069 4.429054 10 C 3.122700 3.635033 5.071992 5.678630 6.143905 11 H 3.507815 3.394979 5.449234 5.475370 6.216683 12 H 3.936699 4.590848 5.896425 6.649922 7.081014 13 C 3.178821 3.753825 4.632603 5.502909 5.648696 14 H 3.856602 4.697403 5.200891 6.398199 6.379354 15 H 3.783128 3.817939 5.084520 5.471737 5.758301 16 C 3.090077 5.327122 3.364366 6.245192 5.500099 17 H 3.249897 5.370835 2.858328 5.982174 4.975848 18 H 3.076531 5.221713 3.503416 6.116404 5.543409 19 H 3.964984 6.221449 4.266658 7.199099 6.410515 20 C 3.230373 3.329892 3.456033 4.179441 3.879603 21 H 3.225983 2.679489 3.610921 3.538915 3.639097 22 H 3.369433 3.623681 2.952666 4.022538 3.306483 23 H 4.105295 4.154842 4.356050 5.007810 4.711037 24 C 3.060959 5.081231 4.593803 6.702907 6.517801 25 H 3.503068 5.551391 4.935496 7.085905 6.905492 26 H 3.849518 5.838619 5.227332 7.468135 7.179911 27 C 3.052362 4.606705 5.049463 6.509176 6.701591 28 H 3.822401 5.226827 5.776785 7.199224 7.395107 29 H 3.531285 4.966601 5.570365 6.866772 7.192273 30 C 3.158685 4.611288 3.620694 5.770178 5.121289 31 H 3.585371 4.906072 3.432070 5.715996 4.790826 32 H 3.961155 5.273538 4.579847 6.550402 5.985868 33 C 3.134524 5.082476 3.658749 6.268827 5.547718 34 H 3.861108 5.786680 4.614981 7.133375 6.498310 35 H 3.658702 5.628834 3.616309 6.535922 5.543141 36 C 3.102944 3.465463 5.328530 5.531567 6.372731 37 H 3.974544 4.349385 6.215905 6.446674 7.303868 38 H 3.107302 3.663826 5.239300 5.549646 6.355940 39 H 3.244259 2.943365 5.366571 5.014596 6.090616 6 7 8 9 10 6 N 0.000000 7 N 2.808665 0.000000 8 O 2.758386 2.787916 0.000000 9 N 2.779962 2.831911 3.983700 0.000000 10 C 1.445939 3.607386 4.069870 2.444660 0.000000 11 H 1.978144 4.428557 4.409870 2.972285 0.970843 12 H 1.977471 3.987159 4.722719 3.150568 0.973434 13 C 2.402280 3.512962 4.540489 1.450614 1.369910 14 H 2.926324 3.629290 5.147667 1.971563 1.899199 15 H 3.110668 4.422681 5.206481 1.970992 1.898547 16 C 4.047622 1.446387 3.062995 4.090566 5.011947 17 H 4.619475 1.986720 3.443374 4.138386 5.478787 18 H 4.065716 1.986745 2.539674 4.580140 5.231427 19 H 4.594501 1.985683 3.884232 4.700329 5.496869 20 C 3.999939 4.115499 4.903859 1.464765 3.490819 21 H 3.984735 4.584884 4.828150 2.001887 3.489813 22 H 4.584609 4.177212 5.006925 2.002052 4.287184 23 H 4.549838 4.734749 5.773890 2.003230 3.771853 24 C 2.429290 1.480312 3.147901 3.565590 3.317283 25 H 3.032619 1.995888 3.116357 4.427927 4.117191 26 H 3.060481 1.995596 4.102301 3.842494 3.619157 27 C 1.443824 2.451478 3.148736 3.523524 2.374645 28 H 1.962921 3.058126 4.101421 3.752318 2.301443 29 H 1.964531 3.088114 3.162111 4.399869 3.060621 30 C 3.561139 2.462209 4.558748 1.468292 3.355562 31 H 4.400834 3.035502 5.033463 1.988626 4.211398 32 H 3.899671 3.126374 5.328027 1.988171 3.400260 33 C 3.533475 1.490807 4.127105 2.434124 3.772641 34 H 3.740296 2.002435 4.715774 3.006170 3.861484 35 H 4.417828 2.002473 4.576201 3.098486 4.711573 36 C 1.477738 4.036061 2.984945 4.095951 2.388580 37 H 2.011824 4.586470 3.830831 4.680873 2.598322 38 H 2.012353 4.013966 2.470233 4.590279 3.217675 39 H 2.013599 4.616457 3.305860 4.174837 2.564024 11 12 13 14 15 11 H 0.000000 12 H 1.561513 0.000000 13 C 1.909487 1.910567 0.000000 14 H 2.582312 1.975434 0.970023 0.000000 15 H 1.976343 2.411715 0.970486 1.558136 0.000000 16 C 5.793307 5.386364 4.934211 5.043877 5.818412 17 H 6.221546 5.947495 5.203929 5.349221 6.016058 18 H 5.930066 5.638843 5.359937 5.582626 6.229468 19 H 6.347474 5.724820 5.423476 5.375444 6.346717 20 C 3.698728 4.251155 2.379686 2.932700 2.274589 21 H 3.453283 4.343822 2.634856 3.390658 2.335471 22 H 4.556087 5.056568 3.205272 3.676758 3.215368 23 H 3.959284 4.390222 2.503889 2.836542 2.172776 24 C 4.182932 3.384379 3.666104 3.645128 4.625745 25 H 4.914467 4.170395 4.586517 4.605156 5.534085 26 H 4.554390 3.480432 3.817298 3.543705 4.779491 27 C 3.131722 2.363111 3.179117 3.300143 4.051108 28 H 3.099495 1.903195 3.095230 2.984208 3.929058 29 H 3.646375 2.999893 4.046293 4.219072 4.861629 30 C 4.109204 3.765911 2.352650 2.241537 3.011462 31 H 4.880456 4.685790 3.105957 3.051210 3.586033 32 H 4.170711 3.600170 2.311852 1.826279 2.893654 33 C 4.650364 4.061902 3.183119 3.013509 4.030684 34 H 4.805490 3.912847 3.368589 2.945359 4.245257 35 H 5.562467 5.027594 4.039011 3.866992 4.820242 36 C 2.370003 2.755502 3.609455 4.200524 4.092890 37 H 2.558661 2.629034 3.945643 4.389119 4.404615 38 H 3.289630 3.590765 4.338527 4.919080 4.894743 39 H 2.195876 3.095426 3.691896 4.426201 3.967162 16 17 18 19 20 16 C 0.000000 17 H 0.959327 0.000000 18 H 0.961646 1.568946 0.000000 19 H 0.961514 1.567063 1.568517 0.000000 20 C 5.196915 5.028250 5.675924 5.869080 0.000000 21 H 5.666970 5.535678 6.011344 6.416547 0.962128 22 H 5.040985 4.700624 5.548770 5.733414 0.957933 23 H 5.872926 5.720339 6.430275 6.454542 0.962031 24 C 2.375935 3.212795 2.605789 2.505134 5.004400 25 H 2.303909 3.250109 2.254958 2.302713 5.833168 26 H 2.824065 3.607297 3.254261 2.670099 5.286807 27 C 3.551492 4.330755 3.603150 3.828027 4.935005 28 H 4.229000 4.995990 4.409457 4.368435 5.157806 29 H 3.922337 4.773889 3.753751 4.161219 5.771765 30 C 3.568796 3.556361 4.307920 3.954131 2.418234 31 H 3.865820 3.606762 4.648157 4.269883 2.371963 32 H 4.281971 4.357058 5.050021 4.517179 2.828119 33 C 2.427522 2.576299 3.256087 2.656482 3.601058 34 H 2.905418 3.237237 3.720462 2.849188 4.242571 35 H 2.358699 2.209580 3.291678 2.486518 4.021086 36 C 5.056665 5.676832 4.823865 5.618096 5.119334 37 H 5.637207 6.336648 5.433082 6.080933 5.755329 38 H 4.793344 5.441333 4.390359 5.364836 5.636770 39 H 5.658653 6.171468 5.429641 6.309097 4.958021 21 22 23 24 25 21 H 0.000000 22 H 1.567918 0.000000 23 H 1.568658 1.567987 0.000000 24 C 5.389988 5.287237 5.516309 0.000000 25 H 6.174457 6.050500 6.405517 0.967310 0.000000 26 H 5.788232 5.586684 5.657227 0.966829 1.557137 27 C 5.131653 5.425775 5.414030 1.359632 1.890181 28 H 5.409431 5.739754 5.477085 1.890520 2.501045 29 H 5.879837 6.248653 6.298048 1.890864 1.939684 30 C 3.242432 2.558583 2.666870 3.321844 4.183679 31 H 3.286559 2.170939 2.583807 4.119651 4.907381 32 H 3.665756 3.130582 2.758413 3.662755 4.578383 33 C 4.324807 3.628589 3.984662 2.405201 3.137949 34 H 4.977665 4.391966 4.476025 2.315258 3.066892 35 H 4.802937 3.822983 4.401740 3.100770 3.657550 36 C 4.873921 5.725194 5.695159 3.476428 3.774747 37 H 5.547106 6.431300 6.224515 3.757625 4.031359 38 H 5.404989 6.124967 6.307301 3.467945 3.528370 39 H 4.542399 5.595335 5.535605 4.273149 4.629995 26 27 28 29 30 26 H 0.000000 27 C 1.890602 0.000000 28 H 1.939302 0.970178 0.000000 29 H 2.472824 0.969278 1.557927 0.000000 30 C 3.306512 3.752117 3.875995 4.684872 0.000000 31 H 4.118932 4.656929 4.836005 5.564346 0.973159 32 H 3.423802 3.982115 3.864888 4.947154 0.967748 33 C 2.339114 3.266165 3.503434 4.107847 1.345956 34 H 1.864549 3.180407 3.181718 4.019892 1.876416 35 H 3.008666 4.126351 4.409737 4.902540 1.879487 36 C 4.176884 2.306187 2.790450 2.175052 5.018278 37 H 4.311104 2.444279 2.644634 2.166406 5.510353 38 H 4.283322 2.510162 3.197373 2.108385 5.412973 39 H 4.978860 3.152406 3.587090 3.124935 5.309264 31 32 33 34 35 31 H 0.000000 32 H 1.558587 0.000000 33 C 1.879516 1.879638 0.000000 34 H 2.518575 1.927994 0.969654 0.000000 35 H 1.928909 2.429935 0.968386 1.558526 0.000000 36 C 5.823249 5.357084 4.961944 5.155319 5.811490 37 H 6.382855 5.707892 5.427817 5.460892 6.322806 38 H 6.173201 5.859997 5.165666 5.409387 5.931833 39 H 6.042344 5.668721 5.454399 5.742452 6.289055 36 37 38 39 36 C 0.000000 37 H 0.959398 0.000000 38 H 0.962892 1.567952 0.000000 39 H 0.958159 1.568839 1.567525 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 -0.009377 0.043400 -0.539359 2 16 0 1.484308 1.675245 -0.074018 3 16 0 1.480003 -1.622070 -0.339441 4 16 0 3.506692 0.940329 -0.222353 5 16 0 3.460570 -0.944956 0.132244 6 7 0 -1.790810 1.397076 -0.206681 7 7 0 -1.764649 -1.400768 -0.451597 8 8 0 -0.283764 0.203849 -2.184991 9 7 0 -0.569521 -0.122642 1.775011 10 6 0 -1.928283 1.817468 1.169950 11 1 0 -1.468821 2.666077 1.276227 12 1 0 -2.871897 1.983859 1.341651 13 6 0 -1.466594 0.959636 2.133080 14 1 0 -2.241508 0.564276 2.562197 15 1 0 -1.017364 1.497274 2.804631 16 6 0 -1.593244 -2.458307 -1.423331 17 1 0 -0.870338 -3.029225 -1.155437 18 1 0 -1.398698 -2.075860 -2.283941 19 1 0 -2.402296 -2.974688 -1.480733 20 6 0 0.620921 -0.070584 2.626875 21 1 0 1.142334 0.705632 2.400364 22 1 0 1.147696 -0.859500 2.493631 23 1 0 0.353920 -0.014623 3.549417 24 6 0 -2.982880 -0.634999 -0.799211 25 1 0 -3.189381 -0.824501 -1.725027 26 1 0 -3.708164 -0.987624 -0.265942 27 6 0 -2.984585 0.716376 -0.649601 28 1 0 -3.689699 0.935989 -0.020450 29 1 0 -3.237831 1.101728 -1.502167 30 6 0 -1.301024 -1.381260 1.966490 31 1 0 -0.666765 -2.036582 2.306059 32 1 0 -1.955390 -1.236540 2.664629 33 6 0 -1.938034 -1.947173 0.924588 34 1 0 -2.886975 -1.922815 1.122442 35 1 0 -1.677614 -2.879445 0.895933 36 6 0 -1.704345 2.585511 -1.080668 37 1 0 -2.519552 3.087507 -1.018356 38 1 0 -1.574353 2.301218 -1.991404 39 1 0 -0.965272 3.131823 -0.809772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4396088 0.2495268 0.2315793 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2493.4276173983 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53719 LenP2D= 108767. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 1.34D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. ExpMin= 3.30D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 18765003. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2369 1049. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 2160 1775. EnCoef did 5 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 1 forward-backward iterations Error on total polarization charges = 0.01890 SCF Done: E(RMN15L) = -2255.02888300 A.U. after 17 cycles NFock= 17 Conv=0.83D-08 -V/T= 2.0206 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.59316 -88.59139 -88.56702 -88.56346 -19.02676 Alpha occ. eigenvalues -- -14.31452 -14.31220 -14.30304 -10.13931 -10.13846 Alpha occ. eigenvalues -- -10.13700 -10.13582 -10.13544 -10.13512 -10.12422 Alpha occ. eigenvalues -- -10.12319 -10.11714 -7.92851 -7.92683 -7.90347 Alpha occ. eigenvalues -- -7.89994 -5.86934 -5.86754 -5.86484 -5.86331 Alpha occ. eigenvalues -- -5.85684 -5.85501 -5.84495 -5.84170 -5.83565 Alpha occ. eigenvalues -- -5.83515 -5.83222 -5.83124 -2.59295 -1.61121 Alpha occ. eigenvalues -- -1.57326 -1.57103 -1.01431 -0.98236 -0.97668 Alpha occ. eigenvalues -- -0.90861 -0.83714 -0.83476 -0.80235 -0.79616 Alpha occ. eigenvalues -- -0.72397 -0.72293 -0.69574 -0.68291 -0.66465 Alpha occ. eigenvalues -- -0.63668 -0.61511 -0.61360 -0.55922 -0.53021 Alpha occ. eigenvalues -- -0.52926 -0.51711 -0.51309 -0.50223 -0.50137 Alpha occ. eigenvalues -- -0.46923 -0.46907 -0.45410 -0.44530 -0.43539 Alpha occ. eigenvalues -- -0.43351 -0.40879 -0.40605 -0.39436 -0.38302 Alpha occ. eigenvalues -- -0.38020 -0.37539 -0.36215 -0.35357 -0.34763 Alpha occ. eigenvalues -- -0.34023 -0.33503 -0.33409 -0.33162 -0.32353 Alpha occ. eigenvalues -- -0.30735 -0.30329 -0.29822 -0.28351 -0.25984 Alpha occ. eigenvalues -- -0.25665 -0.24698 -0.23968 -0.21543 -0.17816 Alpha occ. eigenvalues -- -0.15285 Alpha virt. eigenvalues -- -0.06529 -0.05792 -0.04187 -0.02561 -0.00601 Alpha virt. eigenvalues -- 0.00032 0.02420 0.03066 0.03631 0.03917 Alpha virt. eigenvalues -- 0.04853 0.05482 0.06387 0.07088 0.07629 Alpha virt. eigenvalues -- 0.08054 0.08091 0.08606 0.09248 0.09570 Alpha virt. eigenvalues -- 0.10280 0.11191 0.11535 0.12130 0.13156 Alpha virt. eigenvalues -- 0.13310 0.13843 0.14295 0.14708 0.14956 Alpha virt. eigenvalues -- 0.15659 0.15894 0.16147 0.17134 0.18071 Alpha virt. eigenvalues -- 0.18231 0.18564 0.19865 0.20409 0.21154 Alpha virt. eigenvalues -- 0.21262 0.22275 0.22522 0.22895 0.24009 Alpha virt. eigenvalues -- 0.24264 0.24840 0.25142 0.25269 0.25725 Alpha virt. eigenvalues -- 0.26521 0.26952 0.27634 0.27945 0.28068 Alpha virt. eigenvalues -- 0.28808 0.28968 0.29455 0.30225 0.30826 Alpha virt. eigenvalues -- 0.31250 0.31596 0.32008 0.32268 0.32417 Alpha virt. eigenvalues -- 0.33590 0.34033 0.34271 0.35248 0.35589 Alpha virt. eigenvalues -- 0.36115 0.36172 0.36634 0.37320 0.37597 Alpha virt. eigenvalues -- 0.38203 0.38904 0.39305 0.40032 0.40593 Alpha virt. eigenvalues -- 0.40728 0.41214 0.41461 0.41954 0.42399 Alpha virt. eigenvalues -- 0.42970 0.43477 0.44004 0.44370 0.44551 Alpha virt. eigenvalues -- 0.44998 0.45544 0.46323 0.46821 0.46843 Alpha virt. eigenvalues -- 0.47653 0.48077 0.48477 0.49076 0.49493 Alpha virt. eigenvalues -- 0.50213 0.50675 0.51134 0.51198 0.52240 Alpha virt. eigenvalues -- 0.52592 0.53253 0.53540 0.54320 0.54517 Alpha virt. eigenvalues -- 0.55001 0.55790 0.56447 0.56872 0.56903 Alpha virt. eigenvalues -- 0.57199 0.57506 0.58331 0.58576 0.58820 Alpha virt. eigenvalues -- 0.59998 0.60294 0.60629 0.61430 0.61840 Alpha virt. eigenvalues -- 0.62050 0.63201 0.64485 0.64638 0.64905 Alpha virt. eigenvalues -- 0.65747 0.67115 0.68149 0.68459 0.68737 Alpha virt. eigenvalues -- 0.70146 0.70956 0.71820 0.72238 0.72873 Alpha virt. eigenvalues -- 0.73672 0.74011 0.74709 0.76477 0.77684 Alpha virt. eigenvalues -- 0.78119 0.78603 0.80082 0.80935 0.81336 Alpha virt. eigenvalues -- 0.82403 0.83146 0.84016 0.85005 0.85141 Alpha virt. eigenvalues -- 0.86287 0.86784 0.87598 0.88435 0.88641 Alpha virt. eigenvalues -- 0.89249 0.89876 0.91794 0.92403 0.93015 Alpha virt. eigenvalues -- 0.94176 0.94578 0.95056 0.95402 0.97286 Alpha virt. eigenvalues -- 0.98317 0.99226 0.99737 0.99996 1.00462 Alpha virt. eigenvalues -- 1.01336 1.01921 1.02609 1.03766 1.04394 Alpha virt. eigenvalues -- 1.05149 1.05571 1.06311 1.07355 1.07895 Alpha virt. eigenvalues -- 1.08598 1.09623 1.10089 1.10744 1.11102 Alpha virt. eigenvalues -- 1.11696 1.12556 1.13456 1.14056 1.14855 Alpha virt. eigenvalues -- 1.15802 1.16660 1.17251 1.17722 1.18087 Alpha virt. eigenvalues -- 1.18593 1.18951 1.19458 1.20477 1.20631 Alpha virt. eigenvalues -- 1.21629 1.21908 1.23194 1.23878 1.25076 Alpha virt. eigenvalues -- 1.25961 1.27286 1.27392 1.27591 1.27793 Alpha virt. eigenvalues -- 1.28581 1.29616 1.30852 1.31229 1.32308 Alpha virt. eigenvalues -- 1.33078 1.34018 1.34684 1.35723 1.35904 Alpha virt. eigenvalues -- 1.36715 1.37677 1.37880 1.40101 1.40635 Alpha virt. eigenvalues -- 1.41855 1.42279 1.43120 1.43921 1.44194 Alpha virt. eigenvalues -- 1.44855 1.45522 1.47329 1.48701 1.49917 Alpha virt. eigenvalues -- 1.50137 1.50599 1.50820 1.51468 1.52180 Alpha virt. eigenvalues -- 1.52764 1.52991 1.53948 1.54529 1.55270 Alpha virt. eigenvalues -- 1.55772 1.56813 1.57617 1.58111 1.59132 Alpha virt. eigenvalues -- 1.60051 1.60233 1.61149 1.61394 1.61833 Alpha virt. eigenvalues -- 1.62396 1.63092 1.63439 1.64496 1.65398 Alpha virt. eigenvalues -- 1.65703 1.66291 1.66490 1.67059 1.67359 Alpha virt. eigenvalues -- 1.67818 1.68297 1.68883 1.69201 1.69874 Alpha virt. eigenvalues -- 1.70236 1.70732 1.71556 1.72207 1.72499 Alpha virt. eigenvalues -- 1.72811 1.73811 1.74555 1.75311 1.75629 Alpha virt. eigenvalues -- 1.76432 1.76826 1.77151 1.77686 1.78437 Alpha virt. eigenvalues -- 1.79139 1.79275 1.79953 1.80798 1.81207 Alpha virt. eigenvalues -- 1.81474 1.82207 1.82817 1.82956 1.83405 Alpha virt. eigenvalues -- 1.83997 1.84722 1.85088 1.85709 1.86576 Alpha virt. eigenvalues -- 1.86607 1.87775 1.87939 1.88455 1.88990 Alpha virt. eigenvalues -- 1.89467 1.89587 1.90765 1.91888 1.92029 Alpha virt. eigenvalues -- 1.92147 1.92982 1.94124 1.94805 1.95197 Alpha virt. eigenvalues -- 1.95698 1.96655 1.96889 1.98377 1.98897 Alpha virt. eigenvalues -- 1.99415 1.99620 2.00567 2.00907 2.01360 Alpha virt. eigenvalues -- 2.02387 2.02837 2.03526 2.04571 2.05133 Alpha virt. eigenvalues -- 2.05491 2.06050 2.06495 2.08102 2.08786 Alpha virt. eigenvalues -- 2.08976 2.09742 2.10432 2.11252 2.11889 Alpha virt. eigenvalues -- 2.12971 2.13346 2.13644 2.15067 2.15867 Alpha virt. eigenvalues -- 2.16527 2.18443 2.18832 2.20006 2.21221 Alpha virt. eigenvalues -- 2.22059 2.23099 2.23709 2.25137 2.26010 Alpha virt. eigenvalues -- 2.27306 2.27878 2.29251 2.29882 2.31773 Alpha virt. eigenvalues -- 2.32972 2.33168 2.35194 2.38880 2.39459 Alpha virt. eigenvalues -- 2.40884 2.41663 2.43070 2.45156 2.46982 Alpha virt. eigenvalues -- 2.48174 2.49033 2.49978 2.50517 2.51288 Alpha virt. eigenvalues -- 2.52540 2.54036 2.54874 2.56079 2.57512 Alpha virt. eigenvalues -- 2.58499 2.62017 2.62792 2.64431 2.64834 Alpha virt. eigenvalues -- 2.66290 2.68638 2.69587 2.70229 2.71260 Alpha virt. eigenvalues -- 2.71657 2.72289 2.73717 2.74069 2.75205 Alpha virt. eigenvalues -- 2.76991 2.77942 2.78089 2.78778 2.79189 Alpha virt. eigenvalues -- 2.80033 2.80283 2.81463 2.82333 2.82975 Alpha virt. eigenvalues -- 2.83471 2.84342 2.85887 2.86378 2.87746 Alpha virt. eigenvalues -- 2.88114 2.88664 2.89395 2.89964 2.90312 Alpha virt. eigenvalues -- 2.91052 2.92360 2.93582 2.93950 2.94684 Alpha virt. eigenvalues -- 2.95631 2.96729 2.97948 2.98602 2.99512 Alpha virt. eigenvalues -- 3.01030 3.02493 3.02732 3.03514 3.04666 Alpha virt. eigenvalues -- 3.05470 3.06458 3.06808 3.07798 3.08061 Alpha virt. eigenvalues -- 3.08892 3.09348 3.10446 3.12192 3.13293 Alpha virt. eigenvalues -- 3.14423 3.14907 3.16008 3.17290 3.18093 Alpha virt. eigenvalues -- 3.19422 3.19778 3.20523 3.21254 3.21485 Alpha virt. eigenvalues -- 3.22784 3.23563 3.24495 3.25809 3.26393 Alpha virt. eigenvalues -- 3.27281 3.28171 3.28862 3.29429 3.29933 Alpha virt. eigenvalues -- 3.31917 3.32607 3.32922 3.33318 3.34810 Alpha virt. eigenvalues -- 3.35227 3.36916 3.37324 3.37946 3.39064 Alpha virt. eigenvalues -- 3.39452 3.40334 3.40762 3.41574 3.42676 Alpha virt. eigenvalues -- 3.43493 3.43875 3.44450 3.46595 3.47255 Alpha virt. eigenvalues -- 3.47942 3.48096 3.50013 3.51027 3.52069 Alpha virt. eigenvalues -- 3.52444 3.53070 3.53765 3.55269 3.55888 Alpha virt. eigenvalues -- 3.56363 3.58010 3.59390 3.60574 3.60686 Alpha virt. eigenvalues -- 3.62429 3.63219 3.65279 3.66367 3.67721 Alpha virt. eigenvalues -- 3.69698 3.69910 3.70664 3.72333 3.73112 Alpha virt. eigenvalues -- 3.73508 3.75089 3.75645 3.76896 3.78436 Alpha virt. eigenvalues -- 3.79583 3.80165 3.81730 3.82524 3.83066 Alpha virt. eigenvalues -- 3.84259 3.85176 3.87111 3.88574 3.88755 Alpha virt. eigenvalues -- 3.89214 3.89547 3.90946 3.91785 3.93553 Alpha virt. eigenvalues -- 3.93688 3.93970 3.94962 3.96381 3.96414 Alpha virt. eigenvalues -- 3.97926 3.99576 4.00367 4.00991 4.02376 Alpha virt. eigenvalues -- 4.02935 4.03401 4.04202 4.05436 4.05948 Alpha virt. eigenvalues -- 4.09860 4.10579 4.12268 4.13452 4.14663 Alpha virt. eigenvalues -- 4.16130 4.18502 4.19788 4.20131 4.21942 Alpha virt. eigenvalues -- 4.23119 4.24043 4.24610 4.27107 4.28145 Alpha virt. eigenvalues -- 4.29385 4.29802 4.32062 4.32743 4.33638 Alpha virt. eigenvalues -- 4.36074 4.36994 4.40390 4.40821 4.42031 Alpha virt. eigenvalues -- 4.43089 4.44915 4.45413 4.48002 4.49975 Alpha virt. eigenvalues -- 4.51077 4.51495 4.52175 4.53191 4.54325 Alpha virt. eigenvalues -- 4.55341 4.58116 4.60050 4.61710 4.62374 Alpha virt. eigenvalues -- 4.63271 4.64759 4.65259 4.65539 4.65921 Alpha virt. eigenvalues -- 4.67537 4.68857 4.70614 4.71350 4.72119 Alpha virt. eigenvalues -- 4.72456 4.73143 4.73908 4.74741 4.75524 Alpha virt. eigenvalues -- 4.77023 4.78525 4.79633 4.79983 4.81825 Alpha virt. eigenvalues -- 4.82440 4.83352 4.84200 4.84874 4.85129 Alpha virt. eigenvalues -- 4.87184 4.88412 4.89027 4.91341 4.91955 Alpha virt. eigenvalues -- 4.92955 4.93233 4.94798 4.96011 4.97598 Alpha virt. eigenvalues -- 4.98428 4.99215 5.00307 5.02021 5.02766 Alpha virt. eigenvalues -- 5.03478 5.04020 5.04997 5.05869 5.07555 Alpha virt. eigenvalues -- 5.09361 5.09636 5.10785 5.11960 5.13331 Alpha virt. eigenvalues -- 5.15194 5.15977 5.16339 5.17544 5.17890 Alpha virt. eigenvalues -- 5.18987 5.20339 5.21165 5.22797 5.23206 Alpha virt. eigenvalues -- 5.25224 5.25738 5.26859 5.27698 5.29486 Alpha virt. eigenvalues -- 5.30817 5.31535 5.33240 5.33695 5.34555 Alpha virt. eigenvalues -- 5.35735 5.39303 5.41399 5.42717 5.43711 Alpha virt. eigenvalues -- 5.44479 5.46893 5.49082 5.49577 5.50479 Alpha virt. eigenvalues -- 5.51974 5.54144 5.55108 5.55470 5.56480 Alpha virt. eigenvalues -- 5.57175 5.59247 5.61404 5.62025 5.63444 Alpha virt. eigenvalues -- 5.64267 5.64567 5.67432 5.69322 5.70486 Alpha virt. eigenvalues -- 5.71698 5.72251 5.72842 5.74686 5.75991 Alpha virt. eigenvalues -- 5.78375 5.80057 5.81063 5.82123 5.82665 Alpha virt. eigenvalues -- 5.83442 5.86310 5.87136 5.87688 5.88177 Alpha virt. eigenvalues -- 5.88718 5.90723 5.91266 5.91680 5.92601 Alpha virt. eigenvalues -- 5.94090 5.95419 5.95901 5.98049 6.00072 Alpha virt. eigenvalues -- 6.01205 6.01782 6.02162 6.02969 6.04987 Alpha virt. eigenvalues -- 6.06041 6.06323 6.07513 6.09164 6.10586 Alpha virt. eigenvalues -- 6.10764 6.11884 6.12566 6.14276 6.15020 Alpha virt. eigenvalues -- 6.16663 6.16940 6.17004 6.18429 6.19522 Alpha virt. eigenvalues -- 6.20675 6.21319 6.21512 6.22532 6.23458 Alpha virt. eigenvalues -- 6.24065 6.24879 6.25770 6.27181 6.30255 Alpha virt. eigenvalues -- 6.30511 6.30618 6.32645 6.32916 6.35324 Alpha virt. eigenvalues -- 6.36927 6.37461 6.38978 6.42761 6.44544 Alpha virt. eigenvalues -- 6.46042 6.46754 6.49054 6.50085 6.50586 Alpha virt. eigenvalues -- 6.53528 6.53700 6.54310 6.56217 6.58595 Alpha virt. eigenvalues -- 6.59165 6.59400 6.60844 6.61373 6.63223 Alpha virt. eigenvalues -- 6.64375 6.65484 6.66287 6.67418 6.68108 Alpha virt. eigenvalues -- 6.68523 6.69992 6.73063 6.74513 6.76314 Alpha virt. eigenvalues -- 6.78013 6.83079 6.94314 6.94752 6.96204 Alpha virt. eigenvalues -- 6.96878 6.97589 6.98704 7.00037 7.00845 Alpha virt. eigenvalues -- 7.02047 7.02786 7.04805 7.06009 7.07160 Alpha virt. eigenvalues -- 7.07909 7.09883 7.11626 7.13022 7.17860 Alpha virt. eigenvalues -- 7.19439 7.19989 7.22839 7.24215 7.29880 Alpha virt. eigenvalues -- 7.32077 7.33100 7.34779 7.73915 9.15832 Alpha virt. eigenvalues -- 9.20296 9.31603 9.33146 9.34732 9.37309 Alpha virt. eigenvalues -- 9.45905 9.63484 9.68226 9.71417 9.90742 Alpha virt. eigenvalues -- 9.93880 19.12256 19.51619 19.53735 19.57658 Alpha virt. eigenvalues -- 23.92292 24.13679 24.18958 24.54666 24.58990 Alpha virt. eigenvalues -- 24.64789 24.77579 24.89180 24.92830 26.13042 Alpha virt. eigenvalues -- 33.09185 33.40879 33.44091 44.25642 86.12993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 12.281529 0.287868 0.281061 -0.071350 -0.072332 0.273755 2 S 0.287868 16.277231 -0.028021 0.057382 -0.060002 -0.011108 3 S 0.281061 -0.028021 16.239725 -0.061509 0.065821 -0.003548 4 S -0.071350 0.057382 -0.061509 15.972173 0.287122 0.000603 5 S -0.072332 -0.060002 0.065821 0.287122 15.959496 0.000009 6 N 0.273755 -0.011108 -0.003548 0.000603 0.000009 6.423450 7 N 0.285677 -0.003698 -0.010040 0.000080 0.000636 -0.034611 8 O 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0.004364 0.434107 0.494397 0.052604 -0.000858 29 H 0.001226 0.000066 0.447905 0.052604 0.514338 -0.000019 30 C 0.001167 -0.011129 -0.050580 -0.000858 -0.000019 5.534464 31 H 0.000017 0.000080 -0.000219 -0.000009 0.000006 0.474017 32 H -0.000228 -0.000377 0.001013 -0.000099 -0.000026 0.413159 33 C -0.005609 -0.002004 0.115691 0.002844 -0.001241 -0.290817 34 H 0.002590 0.000785 -0.011717 -0.000421 0.000344 -0.071277 35 H -0.000471 0.002714 0.002948 -0.000058 0.000027 -0.065386 36 C -0.000516 -0.000081 -0.038006 -0.007235 -0.016651 -0.000263 37 H 0.000059 -0.000080 -0.013580 0.002872 -0.002404 -0.000022 38 H 0.001107 -0.000055 0.013349 0.001697 -0.010959 -0.000137 39 H -0.000058 0.000081 0.008147 -0.001139 0.002567 0.000049 31 32 33 34 35 36 1 Mo 0.003143 0.005386 -0.032128 0.009039 -0.004891 -0.014804 2 S -0.000351 -0.000175 0.001565 -0.000056 0.000022 -0.016533 3 S 0.004417 0.001821 0.018685 0.000996 -0.003730 0.000919 4 S -0.000006 0.000026 0.000066 0.000002 -0.000004 -0.000432 5 S -0.000182 -0.000076 -0.000212 -0.000004 0.000212 0.000009 6 N -0.000243 0.000485 -0.004208 0.000795 -0.000443 0.212000 7 N 0.007541 0.000563 0.176737 -0.026461 -0.031748 0.004759 8 O -0.000021 -0.000060 0.000430 -0.000058 -0.000130 -0.027421 9 N -0.034976 -0.032229 -0.007131 -0.001756 0.010546 0.004795 10 C 0.000331 -0.009155 -0.037450 -0.001809 -0.000095 -0.007479 11 H 0.000034 0.000116 -0.000339 0.000038 0.000005 -0.015235 12 H -0.000022 -0.000161 0.001946 -0.000040 0.000017 -0.006820 13 C -0.001679 -0.003667 0.114761 0.004573 -0.001268 -0.003463 14 H 0.002400 0.000821 -0.009855 -0.000812 0.000354 -0.000141 15 H -0.000569 0.003462 0.001230 -0.000005 0.000022 -0.000444 16 C -0.000060 0.000415 -0.017075 -0.003760 -0.012253 -0.000004 17 H 0.000747 -0.000205 0.012097 0.000928 -0.007763 -0.000060 18 H -0.000026 0.000090 0.005478 -0.000864 0.001595 0.000244 19 H -0.000128 -0.000091 -0.013149 0.001895 0.001341 -0.000023 20 C -0.012701 -0.007517 -0.006236 0.000075 -0.000606 0.000342 21 H 0.001121 -0.000564 0.000610 0.000025 0.000034 -0.000077 22 H -0.004554 0.000923 -0.000945 -0.000144 0.000207 -0.000036 23 H -0.001202 0.003609 0.000322 -0.000061 0.000067 0.000018 24 C -0.001425 0.002125 -0.179773 -0.008096 -0.009886 0.000162 25 H 0.000017 -0.000228 -0.005609 0.002590 -0.000471 -0.000516 26 H 0.000080 -0.000377 -0.002004 0.000785 0.002714 -0.000081 27 C -0.000219 0.001013 0.115691 -0.011717 0.002948 -0.038006 28 H -0.000009 -0.000099 0.002844 -0.000421 -0.000058 -0.007235 29 H 0.000006 -0.000026 -0.001241 0.000344 0.000027 -0.016651 30 C 0.474017 0.413159 -0.290817 -0.071277 -0.065386 -0.000263 31 H 0.507483 0.052520 -0.080997 0.000293 0.000979 0.000018 32 H 0.052520 0.533985 -0.047933 0.001835 -0.000265 -0.000019 33 C -0.080997 -0.047933 5.638746 0.433902 0.452807 0.000338 34 H 0.000293 0.001835 0.433902 0.495545 0.052990 -0.000026 35 H 0.000979 -0.000265 0.452807 0.052990 0.519233 0.000037 36 C 0.000018 -0.000019 0.000338 -0.000026 0.000037 4.481716 37 H -0.000001 0.000003 0.000115 -0.000008 0.000002 0.428663 38 H -0.000003 -0.000007 0.000278 -0.000022 -0.000001 0.424864 39 H -0.000002 -0.000001 -0.000009 -0.000001 0.000001 0.428412 37 38 39 1 Mo 0.004784 -0.008170 -0.008169 2 S 0.001380 -0.004250 0.007037 3 S -0.000002 0.000141 0.000105 4 S 0.000017 0.000191 -0.000025 5 S 0.000001 -0.000044 0.000023 6 N -0.032887 -0.047550 -0.044704 7 N -0.000297 -0.000325 -0.000170 8 O 0.001184 0.013561 -0.002161 9 N -0.000144 0.000062 0.000123 10 C -0.013035 0.004324 0.005534 11 H -0.001050 0.001343 -0.003909 12 H 0.002187 -0.000552 0.000980 13 C 0.000055 0.000995 -0.003742 14 H 0.000006 0.000117 -0.000156 15 H 0.000018 0.000019 0.000240 16 C -0.000003 0.000158 -0.000071 17 H 0.000001 0.000020 -0.000000 18 H -0.000009 -0.000070 0.000026 19 H 0.000006 0.000006 0.000002 20 C 0.000003 -0.000122 0.000082 21 H -0.000002 0.000012 0.000052 22 H -0.000002 0.000003 0.000003 23 H -0.000003 0.000004 -0.000012 24 C 0.002922 -0.006100 -0.000532 25 H 0.000059 0.001107 -0.000058 26 H -0.000080 -0.000055 0.000081 27 C -0.013580 0.013349 0.008147 28 H 0.002872 0.001697 -0.001139 29 H -0.002404 -0.010959 0.002567 30 C -0.000022 -0.000137 0.000049 31 H -0.000001 -0.000003 -0.000002 32 H 0.000003 -0.000007 -0.000001 33 C 0.000115 0.000278 -0.000009 34 H -0.000008 -0.000022 -0.000001 35 H 0.000002 -0.000001 0.000001 36 C 0.428663 0.424864 0.428412 37 H 0.609600 0.000927 -0.008296 38 H 0.000927 0.609540 -0.007104 39 H -0.008296 -0.007104 0.661409 Mulliken charges: 1 1 Mo 0.436951 2 S -0.459144 3 S -0.442982 4 S -0.191887 5 S -0.182682 6 N 0.118534 7 N 0.127793 8 O -0.460758 9 N 0.086563 10 C 0.001546 11 H 0.090097 12 H 0.083340 13 C -0.213192 14 H 0.126717 15 H 0.071270 16 C 0.204792 17 H -0.028443 18 H 0.002515 19 H 0.005398 20 C 0.163741 21 H -0.005362 22 H -0.015745 23 H 0.013493 24 C -0.054158 25 H 0.100547 26 H 0.086084 27 C -0.199588 28 H 0.105295 29 H 0.104506 30 C 0.024358 31 H 0.084230 32 H 0.080497 33 C -0.241542 34 H 0.120748 35 H 0.092837 36 C 0.168469 37 H 0.017019 38 H 0.012752 39 H -0.034611 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.436951 2 S -0.459144 3 S -0.442982 4 S -0.191887 5 S -0.182682 6 N 0.118534 7 N 0.127793 8 O -0.460758 9 N 0.086563 10 C 0.174984 13 C -0.015205 16 C 0.184262 20 C 0.156126 24 C 0.132474 27 C 0.010213 30 C 0.189085 33 C -0.027956 36 C 0.163629 Electronic spatial extent (au): = 5557.2704 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -18.7539 Y= -0.7642 Z= 6.7085 Tot= 19.9323 Quadrupole moment (field-independent basis, Debye-Ang): XX= -157.4964 YY= -149.3146 ZZ= -151.2519 XY= -0.5022 XZ= 0.7868 YZ= 0.5247 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8088 YY= 3.3730 ZZ= 1.4357 XY= -0.5022 XZ= 0.7868 YZ= 0.5247 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -193.7162 YYY= -2.3920 ZZZ= 24.6508 XYY= -63.5310 XXY= 1.0521 XXZ= -3.8954 XZZ= -38.5662 YZZ= -2.0475 YYZ= -5.9122 XYZ= -0.1877 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4265.1619 YYYY= -1883.4736 ZZZZ= -1451.4704 XXXY= -8.7441 XXXZ= 20.5939 YYYX= -3.4518 YYYZ= -10.8433 ZZZX= 1.7572 ZZZY= 10.7632 XXYY= -1004.8620 XXZZ= -917.1666 YYZZ= -535.5653 XXYZ= -1.9681 YYXZ= 9.1081 ZZXY= 0.4851 N-N= 2.493427617398D+03 E-N=-1.029742982386D+04 KE= 2.209614108948D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53719 LenP2D= 108767. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.014743308 0.002809954 0.006409497 2 16 0.002568936 0.012374970 -0.002111442 3 16 0.000945113 -0.011537171 -0.005490291 4 16 0.001974321 0.026198519 0.034873657 5 16 -0.019007156 -0.028193371 -0.028732675 6 7 -0.010793831 -0.011245624 0.025699448 7 7 -0.019491316 0.031877105 0.002541962 8 8 0.023324809 -0.008306989 0.010450686 9 7 0.014979447 -0.017121701 0.021460775 10 6 0.038834089 -0.063152332 0.071965866 11 1 -0.040498576 0.082129688 0.082425300 12 1 0.086200440 0.057480474 -0.059108730 13 6 -0.040703892 -0.088651520 0.007562422 14 1 0.037704609 0.001429997 -0.116632468 15 1 -0.088940387 0.082898797 -0.000893397 16 6 -0.021200651 0.097285796 -0.021908547 17 1 -0.112627748 -0.073990837 -0.011515368 18 1 0.047878445 -0.011034382 0.122413073 19 1 0.092682412 -0.043554034 -0.091039052 20 6 0.109842850 -0.011080341 -0.008361136 21 1 -0.030550029 0.061792350 0.109447560 22 1 -0.059409844 -0.123508039 -0.000347004 23 1 -0.040897566 0.071642899 -0.107863571 24 6 -0.097835630 -0.076697550 0.001809498 25 1 0.082305801 -0.077889680 0.055265278 26 1 0.036687448 0.000230109 -0.120828079 27 6 -0.078847253 0.043989615 0.040455122 28 1 0.033789845 0.085904260 -0.081944939 29 1 0.088491646 0.005889929 0.082234504 30 6 -0.075840347 0.070924368 0.090145770 31 1 -0.101051017 -0.060426654 -0.022646583 32 1 0.009857004 0.076157292 -0.098998974 33 6 0.085102957 -0.033120800 0.109720408 34 1 0.092428075 0.029788483 -0.075834292 35 1 -0.028222559 -0.115944021 -0.035562232 36 6 -0.047697576 -0.046720703 -0.090636967 37 1 0.096868747 0.093737724 -0.034243122 38 1 0.049574064 -0.093940308 0.073630579 39 1 -0.103682373 0.061573729 0.066187463 ------------------------------------------------------------------- Cartesian Forces: Max 0.123508039 RMS 0.063627276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.187810182 RMS 0.041792883 Search for a local minimum. Step number 1 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00275 0.00585 0.00663 0.00835 0.01078 Eigenvalues --- 0.01149 0.01239 0.01375 0.01495 0.01788 Eigenvalues --- 0.01885 0.01948 0.02309 0.02935 0.03268 Eigenvalues --- 0.03362 0.04079 0.04229 0.04383 0.04419 Eigenvalues --- 0.04488 0.04922 0.05540 0.05546 0.05784 Eigenvalues --- 0.05815 0.05973 0.05974 0.06030 0.06088 Eigenvalues --- 0.06238 0.06268 0.06463 0.06731 0.07078 Eigenvalues --- 0.07519 0.07542 0.07583 0.07797 0.08795 Eigenvalues --- 0.09052 0.09717 0.09904 0.09995 0.10185 Eigenvalues --- 0.10194 0.10261 0.10475 0.10798 0.10857 Eigenvalues --- 0.11095 0.11627 0.12004 0.13405 0.13543 Eigenvalues --- 0.13780 0.14628 0.15255 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17403 0.18175 0.18533 Eigenvalues --- 0.18976 0.19993 0.20646 0.21495 0.22184 Eigenvalues --- 0.24483 0.31780 0.32118 0.34002 0.34830 Eigenvalues --- 0.35974 0.36374 0.36452 0.38041 0.38722 Eigenvalues --- 0.44547 0.48627 0.49365 0.50127 0.52681 Eigenvalues --- 0.52737 0.53205 0.53278 0.53341 0.53372 Eigenvalues --- 0.53448 0.53525 0.53708 0.53840 0.53883 Eigenvalues --- 0.53930 0.54030 0.54856 0.55018 0.55039 Eigenvalues --- 0.55121 0.55149 0.55603 0.55618 0.55871 Eigenvalues --- 0.55920 RFO step: Lambda=-4.58331763D-01 EMin= 2.75200859D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.03130908 RMS(Int)= 0.00012100 Iteration 2 RMS(Cart)= 0.00016813 RMS(Int)= 0.00001774 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27202 0.00559 0.00000 0.00435 0.00435 4.27636 R2 4.23906 0.01000 0.00000 0.00730 0.00730 4.24636 R3 4.27455 0.02171 0.00000 0.01257 0.01253 4.28708 R4 4.29858 0.02887 0.00000 0.01630 0.01627 4.31485 R5 3.16727 0.02559 0.00000 0.01178 0.01178 3.17905 R6 4.07592 0.01120 0.00000 0.00716 0.00716 4.08308 R7 4.05460 0.01106 0.00000 0.00699 0.00699 4.06160 R8 3.62619 0.04747 0.00000 0.02253 0.02253 3.64872 R9 2.73243 0.04276 0.00000 0.02156 0.02154 2.75396 R10 2.72843 0.04647 0.00000 0.02632 0.02633 2.75476 R11 2.79252 0.01692 0.00000 0.00927 0.00927 2.80179 R12 2.73328 0.03119 0.00000 0.01629 0.01629 2.74957 R13 2.79738 0.01653 0.00000 0.01055 0.01053 2.80792 R14 2.81722 0.02160 0.00000 0.01108 0.01107 2.82829 R15 2.74126 0.03833 0.00000 0.02181 0.02187 2.76313 R16 2.76800 0.02044 0.00000 0.01099 0.01099 2.77899 R17 2.77467 0.01433 0.00000 0.01019 0.01023 2.78490 R18 1.83463 0.12269 0.00000 0.05473 0.05473 1.88935 R19 1.83952 0.11900 0.00000 0.05336 0.05336 1.89289 R20 2.58875 0.15580 0.00000 0.07229 0.07233 2.66109 R21 1.83308 0.12227 0.00000 0.05444 0.05444 1.88752 R22 1.83395 0.12148 0.00000 0.05414 0.05414 1.88810 R23 1.81287 0.13525 0.00000 0.05889 0.05889 1.87176 R24 1.81725 0.13188 0.00000 0.05771 0.05771 1.87495 R25 1.81700 0.13702 0.00000 0.05994 0.05994 1.87694 R26 1.81816 0.12934 0.00000 0.05666 0.05666 1.87481 R27 1.81023 0.13702 0.00000 0.05949 0.05949 1.86972 R28 1.81798 0.13578 0.00000 0.05946 0.05946 1.87744 R29 1.82795 0.12566 0.00000 0.05564 0.05564 1.88359 R30 1.82704 0.12573 0.00000 0.05562 0.05562 1.88266 R31 2.56933 0.15911 0.00000 0.07416 0.07416 2.64349 R32 1.83337 0.12304 0.00000 0.05481 0.05481 1.88818 R33 1.83167 0.12083 0.00000 0.05372 0.05372 1.88539 R34 1.83900 0.11936 0.00000 0.05349 0.05349 1.89250 R35 1.82878 0.12484 0.00000 0.05533 0.05533 1.88411 R36 2.54349 0.18781 0.00000 0.08266 0.08268 2.62617 R37 1.83238 0.12252 0.00000 0.05452 0.05452 1.88690 R38 1.82998 0.12422 0.00000 0.05513 0.05513 1.88511 R39 1.81300 0.13906 0.00000 0.06056 0.06056 1.87356 R40 1.81960 0.12921 0.00000 0.05669 0.05669 1.87629 R41 1.81066 0.13754 0.00000 0.05974 0.05974 1.87040 A1 1.64977 0.01714 0.00000 0.00748 0.00748 1.65725 A2 1.62893 -0.02113 0.00000 -0.00922 -0.00920 1.61973 A3 2.85850 0.00972 0.00000 0.00447 0.00445 2.86295 A4 1.81437 -0.00078 0.00000 0.00084 0.00082 1.81519 A5 2.83743 0.00712 0.00000 0.00269 0.00267 2.84010 A6 1.60834 -0.02233 0.00000 -0.01023 -0.01021 1.59813 A7 1.84136 -0.00013 0.00000 0.00119 0.00117 1.84253 A8 1.33518 0.02939 0.00000 0.01320 0.01314 1.34832 A9 1.52897 -0.00513 0.00000 -0.00329 -0.00325 1.52571 A10 1.54313 -0.00630 0.00000 -0.00407 -0.00404 1.53908 A11 1.93844 -0.00928 0.00000 -0.00422 -0.00422 1.93422 A12 1.98032 -0.01036 0.00000 -0.00489 -0.00489 1.97543 A13 1.87498 0.00016 0.00000 -0.00029 -0.00029 1.87469 A14 1.86671 0.00032 0.00000 -0.00003 -0.00003 1.86668 A15 1.97022 0.00353 0.00000 0.00185 0.00181 1.97203 A16 1.90065 -0.00392 0.00000 -0.00165 -0.00163 1.89902 A17 1.92647 0.00113 0.00000 -0.00094 -0.00094 1.92552 A18 1.92893 0.00595 0.00000 0.00369 0.00369 1.93262 A19 1.91222 -0.00925 0.00000 -0.00571 -0.00568 1.90654 A20 1.81945 0.00254 0.00000 0.00286 0.00285 1.82231 A21 1.92499 0.00190 0.00000 0.00008 0.00007 1.92506 A22 1.87292 0.00134 0.00000 0.00130 0.00130 1.87422 A23 1.93698 0.00440 0.00000 0.00331 0.00328 1.94026 A24 1.89441 -0.00580 0.00000 -0.00339 -0.00338 1.89103 A25 1.94548 -0.01062 0.00000 -0.00728 -0.00724 1.93824 A26 1.88668 0.00915 0.00000 0.00629 0.00625 1.89293 A27 1.90977 -0.00324 0.00000 -0.00156 -0.00153 1.90825 A28 1.87471 0.02145 0.00000 0.01456 0.01459 1.88930 A29 1.93855 -0.01648 0.00000 -0.01180 -0.01182 1.92673 A30 1.88953 -0.00602 0.00000 -0.00514 -0.00515 1.88438 A31 1.88577 -0.00598 0.00000 -0.00262 -0.00262 1.88315 A32 2.04346 0.00675 0.00000 0.00246 0.00246 2.04592 A33 1.86507 -0.00015 0.00000 -0.00069 -0.00071 1.86436 A34 1.88693 0.00223 0.00000 0.00430 0.00431 1.89123 A35 1.88570 0.00270 0.00000 0.00144 0.00145 1.88714 A36 2.09678 -0.01825 0.00000 -0.00984 -0.00976 2.08703 A37 1.87458 0.00587 0.00000 0.00214 0.00214 1.87672 A38 1.87326 -0.00001 0.00000 -0.00028 -0.00030 1.87296 A39 1.87236 0.01038 0.00000 0.00727 0.00726 1.87962 A40 1.87088 0.00780 0.00000 0.00434 0.00429 1.87517 A41 1.86447 -0.00512 0.00000 -0.00336 -0.00337 1.86109 A42 1.91433 -0.00146 0.00000 -0.00108 -0.00108 1.91325 A43 1.91181 -0.00308 0.00000 -0.00223 -0.00223 1.90958 A44 1.91035 0.00238 0.00000 0.00176 0.00176 1.91210 A45 1.91149 0.00118 0.00000 0.00073 0.00072 1.91222 A46 1.90830 0.00006 0.00000 0.00010 0.00010 1.90840 A47 1.90751 0.00094 0.00000 0.00073 0.00074 1.90824 A48 1.90943 -0.00131 0.00000 -0.00094 -0.00094 1.90849 A49 1.91427 -0.00168 0.00000 -0.00124 -0.00124 1.91303 A50 1.91156 -0.00029 0.00000 -0.00016 -0.00016 1.91139 A51 1.91098 0.00055 0.00000 0.00031 0.00031 1.91129 A52 1.90630 0.00163 0.00000 0.00124 0.00124 1.90754 A53 1.91125 0.00111 0.00000 0.00080 0.00080 1.91205 A54 1.87454 -0.00290 0.00000 -0.00336 -0.00335 1.87119 A55 1.87461 -0.00155 0.00000 -0.00173 -0.00172 1.87289 A56 2.08214 -0.00996 0.00000 -0.00526 -0.00526 2.07688 A57 1.87162 -0.00315 0.00000 -0.00216 -0.00219 1.86943 A58 1.87524 0.00399 0.00000 0.00403 0.00402 1.87927 A59 1.87641 0.01381 0.00000 0.00853 0.00852 1.88493 A60 2.09591 -0.01506 0.00000 -0.00729 -0.00726 2.08865 A61 1.87053 0.00256 0.00000 0.00087 0.00089 1.87141 A62 1.87383 0.00032 0.00000 -0.00137 -0.00139 1.87245 A63 1.87262 0.01387 0.00000 0.00810 0.00809 1.88070 A64 1.87412 0.00302 0.00000 0.00247 0.00245 1.87657 A65 1.86557 -0.00413 0.00000 -0.00261 -0.00262 1.86295 A66 1.87343 -0.00323 0.00000 -0.00315 -0.00314 1.87029 A67 1.87838 0.00108 0.00000 -0.00098 -0.00099 1.87739 A68 2.08892 -0.01404 0.00000 -0.00695 -0.00688 2.08204 A69 1.86468 -0.00446 0.00000 -0.00295 -0.00298 1.86171 A70 1.87071 0.01111 0.00000 0.00765 0.00760 1.87831 A71 1.87685 0.00998 0.00000 0.00649 0.00647 1.88332 A72 2.10068 0.00134 0.00000 -0.00070 -0.00070 2.09998 A73 1.86813 -0.00501 0.00000 -0.00265 -0.00264 1.86549 A74 1.86947 -0.00657 0.00000 -0.00541 -0.00542 1.86405 A75 1.86989 0.00928 0.00000 0.00692 0.00690 1.87679 A76 1.87592 0.00238 0.00000 0.00343 0.00344 1.87936 A77 1.86858 -0.00185 0.00000 -0.00187 -0.00189 1.86668 A78 1.90993 -0.00093 0.00000 -0.00064 -0.00064 1.90929 A79 1.90694 -0.00349 0.00000 -0.00249 -0.00249 1.90445 A80 1.91396 -0.00138 0.00000 -0.00102 -0.00102 1.91294 A81 1.90777 0.00281 0.00000 0.00208 0.00208 1.90984 A82 1.91635 0.00111 0.00000 0.00079 0.00079 1.91714 A83 1.90882 0.00187 0.00000 0.00128 0.00127 1.91009 D1 0.26519 0.00118 0.00000 0.00109 0.00109 0.26627 D2 3.13505 0.00710 0.00000 0.00321 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-2.90594 0.00440 0.00000 0.00309 0.00310 -2.90284 D22 1.31674 0.00952 0.00000 0.00636 0.00635 1.32309 D23 -0.74110 -0.00476 0.00000 -0.00385 -0.00383 -0.74494 D24 -0.91077 0.00245 0.00000 0.00076 0.00075 -0.91002 D25 -2.97128 0.00758 0.00000 0.00402 0.00400 -2.96728 D26 1.25407 -0.00671 0.00000 -0.00618 -0.00618 1.24788 D27 2.46422 -0.00179 0.00000 -0.00065 -0.00064 2.46358 D28 0.40372 0.00333 0.00000 0.00261 0.00261 0.40633 D29 -1.65412 -0.01095 0.00000 -0.00759 -0.00757 -1.66169 D30 0.92981 0.00253 0.00000 0.00201 0.00204 0.93185 D31 -1.13069 0.00766 0.00000 0.00528 0.00529 -1.12541 D32 3.09465 -0.00663 0.00000 -0.00493 -0.00489 3.08976 D33 -0.46776 -0.00097 0.00000 -0.00228 -0.00228 -0.47004 D34 -0.26823 -0.00344 0.00000 -0.00348 -0.00348 -0.27171 D35 0.42822 0.00584 0.00000 0.00478 0.00479 0.43301 D36 1.62181 0.00248 0.00000 -0.00004 -0.00005 1.62176 D37 -2.64747 -0.00392 0.00000 -0.00487 -0.00488 -2.65235 D38 -0.51517 -0.00041 0.00000 -0.00334 -0.00334 -0.51852 D39 -2.52798 0.00428 0.00000 0.00184 0.00185 -2.52614 D40 -0.51408 -0.00212 0.00000 -0.00299 -0.00298 -0.51706 D41 1.61822 0.00139 0.00000 -0.00146 -0.00144 1.61677 D42 -0.53269 0.00537 0.00000 0.00410 0.00409 -0.52860 D43 1.48121 -0.00102 0.00000 -0.00073 -0.00073 1.48048 D44 -2.66967 0.00248 0.00000 0.00080 0.00080 -2.66887 D45 0.33036 -0.00727 0.00000 -0.00325 -0.00324 0.32712 D46 2.46996 0.00290 0.00000 0.00326 0.00326 2.47322 D47 -1.81424 -0.00047 0.00000 0.00001 0.00000 -1.81424 D48 -1.84334 -0.01303 0.00000 -0.00693 -0.00689 -1.85023 D49 0.29627 -0.00286 0.00000 -0.00043 -0.00040 0.29587 D50 2.29525 -0.00623 0.00000 -0.00367 -0.00365 2.29160 D51 2.38667 -0.00647 0.00000 -0.00362 -0.00361 2.38306 D52 -1.75691 0.00370 0.00000 0.00289 0.00289 -1.75402 D53 0.24207 0.00033 0.00000 -0.00036 -0.00037 0.24170 D54 3.00700 0.00001 0.00000 0.00093 0.00094 3.00794 D55 0.91878 -0.00075 0.00000 0.00029 0.00030 0.91908 D56 -1.17316 -0.00006 0.00000 0.00087 0.00088 -1.17227 D57 -1.09612 -0.00120 0.00000 -0.00136 -0.00137 -1.09749 D58 3.09884 -0.00196 0.00000 -0.00201 -0.00201 3.09683 D59 1.00690 -0.00127 0.00000 -0.00142 -0.00143 1.00548 D60 0.96853 0.00266 0.00000 0.00175 0.00174 0.97027 D61 -1.11969 0.00191 0.00000 0.00110 0.00109 -1.11859 D62 3.07156 0.00259 0.00000 0.00169 0.00168 3.07324 D63 1.21250 -0.00081 0.00000 -0.00093 -0.00093 1.21157 D64 -0.88595 0.00055 0.00000 0.00023 0.00022 -0.88573 D65 -2.97706 -0.00017 0.00000 -0.00038 -0.00039 -2.97745 D66 -3.02343 -0.00153 0.00000 -0.00131 -0.00131 -3.02474 D67 1.16130 -0.00016 0.00000 -0.00015 -0.00015 1.16115 D68 -0.92981 -0.00089 0.00000 -0.00076 -0.00076 -0.93058 D69 -0.94742 -0.00033 0.00000 -0.00009 -0.00009 -0.94751 D70 -3.04587 0.00103 0.00000 0.00106 0.00107 -3.04481 D71 1.14620 0.00031 0.00000 0.00045 0.00046 1.14666 D72 1.75090 0.00028 0.00000 -0.00032 -0.00032 1.75058 D73 -2.52397 -0.00555 0.00000 -0.00533 -0.00533 -2.52930 D74 -0.38572 0.00461 0.00000 0.00093 0.00092 -0.38480 D75 -0.32936 0.00043 0.00000 0.00071 0.00071 -0.32865 D76 1.67896 -0.00540 0.00000 -0.00430 -0.00430 1.67466 D77 -2.46598 0.00476 0.00000 0.00196 0.00195 -2.46403 D78 -2.44202 0.01124 0.00000 0.00776 0.00775 -2.43427 D79 -0.43370 0.00540 0.00000 0.00275 0.00274 -0.43096 D80 1.70455 0.01556 0.00000 0.00901 0.00899 1.71354 D81 0.23642 -0.00103 0.00000 0.00091 0.00094 0.23736 D82 2.37367 0.00825 0.00000 0.00754 0.00756 2.38123 D83 -1.91032 0.00059 0.00000 0.00155 0.00158 -1.90874 D84 2.38953 -0.00302 0.00000 -0.00182 -0.00180 2.38773 D85 -1.75640 0.00626 0.00000 0.00481 0.00482 -1.75159 D86 0.24280 -0.00140 0.00000 -0.00118 -0.00117 0.24163 D87 -1.81304 -0.01065 0.00000 -0.00633 -0.00632 -1.81936 D88 0.32421 -0.00138 0.00000 0.00031 0.00030 0.32450 D89 2.32341 -0.00904 0.00000 -0.00569 -0.00569 2.31772 D90 2.22077 0.00293 0.00000 0.00188 0.00187 2.22263 D91 -1.91892 0.00883 0.00000 0.00645 0.00645 -1.91247 D92 0.08048 0.00576 0.00000 0.00347 0.00345 0.08393 D93 -1.95632 -0.00601 0.00000 -0.00457 -0.00459 -1.96090 D94 0.18718 -0.00012 0.00000 0.00000 0.00000 0.18718 D95 2.18658 -0.00318 0.00000 -0.00298 -0.00300 2.18358 D96 -1.20386 0.00776 0.00000 0.00552 0.00554 -1.19832 D97 2.98302 0.00892 0.00000 0.00649 0.00650 2.98952 D98 0.88506 0.00878 0.00000 0.00637 0.00638 0.89144 D99 3.01255 -0.00660 0.00000 -0.00425 -0.00427 3.00828 D100 0.91624 -0.00544 0.00000 -0.00329 -0.00330 0.91293 D101 -1.18172 -0.00558 0.00000 -0.00341 -0.00342 -1.18515 D102 -2.50083 0.00226 0.00000 0.00178 0.00184 -2.49899 D103 -0.49923 -0.00397 0.00000 -0.00367 -0.00363 -0.50287 D104 1.64794 0.00018 0.00000 -0.00082 -0.00078 1.64716 D105 -0.41300 0.00209 0.00000 0.00209 0.00208 -0.41092 D106 1.58859 -0.00414 0.00000 -0.00336 -0.00339 1.58520 D107 -2.54742 0.00001 0.00000 -0.00052 -0.00054 -2.54795 D108 0.28341 0.00721 0.00000 0.00394 0.00395 0.28736 D109 -1.86116 0.00348 0.00000 0.00185 0.00185 -1.85931 D110 2.42485 0.00062 0.00000 0.00013 0.00013 2.42498 D111 -1.85492 0.00858 0.00000 0.00552 0.00552 -1.84939 D112 2.28369 0.00485 0.00000 0.00343 0.00343 2.28712 D113 0.28652 0.00200 0.00000 0.00171 0.00170 0.28823 D114 2.41575 0.00622 0.00000 0.00338 0.00338 2.41913 D115 0.27117 0.00249 0.00000 0.00128 0.00128 0.27246 D116 -1.72600 -0.00037 0.00000 -0.00044 -0.00044 -1.72644 D117 0.04262 0.00190 0.00000 0.00160 0.00160 0.04422 D118 -2.09597 -0.00277 0.00000 -0.00139 -0.00137 -2.09734 D119 2.18708 -0.00621 0.00000 -0.00353 -0.00352 2.18356 D120 -2.09365 0.00963 0.00000 0.00651 0.00652 -2.08713 D121 2.05095 0.00497 0.00000 0.00352 0.00354 2.05449 D122 0.05082 0.00152 0.00000 0.00138 0.00139 0.05221 D123 2.17998 0.00446 0.00000 0.00279 0.00277 2.18276 D124 0.04140 -0.00020 0.00000 -0.00020 -0.00020 0.04120 D125 -1.95874 -0.00364 0.00000 -0.00233 -0.00235 -1.96109 D126 0.13476 0.00232 0.00000 0.00330 0.00332 0.13808 D127 -2.00163 -0.00004 0.00000 0.00129 0.00131 -2.00032 D128 2.27840 -0.00361 0.00000 -0.00161 -0.00160 2.27680 D129 -2.00099 0.00726 0.00000 0.00598 0.00601 -1.99498 D130 2.14580 0.00489 0.00000 0.00398 0.00400 2.14980 D131 0.14265 0.00133 0.00000 0.00108 0.00109 0.14374 D132 2.28268 0.00215 0.00000 0.00251 0.00251 2.28520 D133 0.14629 -0.00021 0.00000 0.00050 0.00050 0.14679 D134 -1.85686 -0.00378 0.00000 -0.00239 -0.00240 -1.85927 Item Value Threshold Converged? Maximum Force 0.187810 0.000450 NO RMS Force 0.041793 0.000300 NO Maximum Displacement 0.112522 0.001800 NO RMS Displacement 0.031350 0.001200 NO Predicted change in Energy=-1.787358D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.223396 0.335128 18.639183 2 16 0 3.875123 1.638225 19.906094 3 16 0 3.748720 -1.350552 18.457048 4 16 0 2.232575 0.488928 20.712105 5 16 0 1.907860 -0.981085 19.503106 6 7 0 6.614810 2.058610 18.149030 7 7 0 6.495575 -0.511305 16.942522 8 8 0 6.396530 -0.205697 19.716839 9 7 0 4.339471 1.360593 16.635027 10 6 0 5.983496 3.084060 17.328225 11 1 0 5.606463 3.779567 17.939553 12 1 0 6.699586 3.530183 16.788283 13 6 0 4.965899 2.668492 16.448003 14 1 0 5.336999 2.694505 15.521032 15 1 0 4.239849 3.353896 16.484733 16 6 0 6.808130 -1.909694 17.195247 17 1 0 5.985780 -2.455083 17.109434 18 1 0 7.175794 -2.004953 18.111858 19 1 0 7.481657 -2.224128 16.536458 20 6 0 2.879028 1.523721 16.690669 21 1 0 2.632944 1.998759 17.526170 22 1 0 2.444829 0.634796 16.675848 23 1 0 2.574466 2.055603 15.908761 24 6 0 7.768238 0.255199 16.916912 25 1 0 8.457134 -0.301602 17.373984 26 1 0 8.044580 0.339115 15.963431 27 6 0 7.803505 1.530361 17.490992 28 1 0 8.058897 2.179600 16.775713 29 1 0 8.541642 1.537246 18.162205 30 6 0 4.717303 0.501255 15.498986 31 1 0 3.921356 -0.065622 15.279781 32 1 0 4.871992 1.093570 14.712032 33 6 0 5.814422 -0.343052 15.620506 34 1 0 6.508296 -0.029474 14.974583 35 1 0 5.531092 -1.252502 15.324282 36 6 0 7.127114 2.677285 19.395228 37 1 0 7.825290 3.343863 19.168985 38 1 0 7.519723 1.970516 19.971568 39 1 0 6.383733 3.119473 19.876380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.262955 0.000000 3 S 2.247078 3.323928 0.000000 4 S 3.642207 2.160672 3.281412 0.000000 5 S 3.670363 3.300501 2.149305 1.930818 0.000000 6 N 2.268627 3.281750 4.464497 5.313872 5.764430 7 N 2.283319 4.502221 3.247050 5.777836 5.274885 8 O 1.682283 3.129434 3.147802 4.337231 4.560161 9 N 2.418583 3.315505 3.319496 4.671336 4.429681 10 C 3.138947 3.630576 5.092568 5.679328 6.153562 11 H 3.535587 3.383809 5.480614 5.467949 6.228015 12 H 3.976599 4.612791 5.942555 6.678308 7.119160 13 C 3.211255 3.769566 4.655158 5.513993 5.657267 14 H 3.911832 4.741474 5.244551 6.438110 6.412946 15 H 3.836923 3.844771 5.124750 5.487064 5.774150 16 C 3.104119 5.342185 3.356303 6.249591 5.495560 17 H 3.272100 5.388075 2.835576 5.977708 4.952956 18 H 3.092881 5.233207 3.506028 6.116874 5.543916 19 H 4.008864 6.267320 4.287962 7.235300 6.435323 20 C 3.271929 3.368126 3.483950 4.202457 3.889347 21 H 3.273669 2.708695 3.650941 3.548248 3.648766 22 H 3.415395 3.672478 2.968908 4.044465 3.300424 23 H 4.175173 4.224285 4.412996 5.063939 4.752384 24 C 3.073894 5.099442 4.594233 6.715778 6.523866 25 H 3.530327 5.582950 4.943934 7.107258 6.920105 26 H 3.888283 5.883591 5.246667 7.506781 7.206356 27 C 3.066575 4.612649 5.066972 6.518851 6.716740 28 H 3.861950 5.253221 5.819492 7.231845 7.433967 29 H 3.561369 4.982744 5.603428 6.885150 7.221293 30 C 3.185053 4.628667 3.621805 5.775001 5.111094 31 H 3.625119 4.930314 3.431599 5.715737 4.767464 32 H 4.015125 5.316829 4.610924 6.582780 6.003721 33 C 3.149864 5.104174 3.650774 6.280621 5.544628 34 H 3.900409 5.833919 4.635522 7.174238 6.525113 35 H 3.688335 5.664938 3.605647 6.552971 5.537513 36 C 3.111502 3.451967 5.340149 5.520832 6.374631 37 H 4.012857 4.365358 6.258019 6.466091 7.337083 38 H 3.118150 3.660302 5.248212 5.540526 6.358020 39 H 3.260309 2.913435 5.379490 4.985009 6.081723 6 7 8 9 10 6 N 0.000000 7 N 2.841538 0.000000 8 O 2.762744 2.792855 0.000000 9 N 2.820744 2.871818 4.022725 0.000000 10 C 1.457335 3.652073 4.086389 2.480661 0.000000 11 H 2.005577 4.494015 4.434555 3.026300 0.999803 12 H 2.006077 4.049572 4.756583 3.209478 1.001672 13 C 2.446294 3.563083 4.581806 1.462186 1.408187 14 H 2.990575 3.693258 5.209470 2.003839 1.958484 15 H 3.176175 4.498627 5.269581 2.001441 1.955657 16 C 4.085891 1.455009 3.071066 4.135565 5.063129 17 H 4.674384 2.016439 3.467999 4.182676 5.543463 18 H 4.102271 2.015200 2.533879 4.642484 5.285235 19 H 4.657645 2.017675 3.919999 4.767942 5.572095 20 C 4.045861 4.157423 4.951910 1.470579 3.532543 21 H 4.030731 4.643380 4.880905 2.028208 3.527501 22 H 4.646101 4.218199 5.056678 2.029315 4.352776 23 H 4.619870 4.799247 5.850052 2.031193 3.833287 24 C 2.469980 1.485885 3.151761 3.613557 3.370005 25 H 3.092806 2.019369 3.121579 4.501566 4.193290 26 H 3.126939 2.020211 4.135331 3.901576 3.693975 27 C 1.457757 2.485940 3.154024 3.572258 2.398522 28 H 1.996503 3.116532 4.135617 3.811128 2.330366 29 H 1.996165 3.141748 3.171158 4.474563 3.103589 30 C 3.612287 2.504261 4.594547 1.473706 3.408848 31 H 4.472096 3.096763 5.082675 2.011368 4.285912 32 H 3.972615 3.191665 5.390770 2.013154 3.470152 33 C 3.577992 1.496664 4.139765 2.471262 3.832751 34 H 3.801125 2.026106 4.746845 3.064826 3.938164 35 H 4.485210 2.024426 4.597754 3.156941 4.798565 36 C 1.482641 4.072065 2.991449 4.138036 2.397046 37 H 2.038982 4.646245 3.865343 4.743968 2.616888 38 H 2.036731 4.047646 2.462185 4.649571 3.253803 39 H 2.040236 4.669323 3.329019 4.216519 2.579638 11 12 13 14 15 11 H 0.000000 12 H 1.607026 0.000000 13 C 1.967112 1.965699 0.000000 14 H 2.664435 2.039835 0.998834 0.000000 15 H 2.040914 2.484658 0.999138 1.602265 0.000000 16 C 5.862225 5.456158 4.991189 5.115258 5.899684 17 H 6.301098 6.036230 5.265802 5.427910 6.097767 18 H 5.996096 5.711073 5.430758 5.672606 6.323335 19 H 6.444329 5.812671 5.502235 5.461099 6.451848 20 C 3.753326 4.316490 2.392576 2.963176 2.289931 21 H 3.490556 4.407643 2.655874 3.437523 2.345876 22 H 4.634918 5.147705 3.247095 3.733719 3.263760 23 H 4.035985 4.468172 2.526929 2.861839 2.188792 24 C 4.259135 3.447330 3.727863 3.716130 4.715743 25 H 5.010203 4.256125 4.676282 4.705883 5.651453 26 H 4.656843 3.559818 3.890898 3.615878 4.882278 27 C 3.176024 2.389922 3.230352 3.364466 4.127649 28 H 3.151007 1.916236 3.148499 3.041066 4.006091 29 H 3.700385 3.041813 4.123607 4.311007 4.961809 30 C 4.182619 3.842673 2.378939 2.279223 3.055686 31 H 4.969854 4.787897 3.151379 3.111359 3.639567 32 H 4.262736 3.686191 2.345803 1.853026 2.941283 33 C 4.734681 4.141155 3.236377 3.076456 4.110181 34 H 4.910513 3.999657 3.439328 3.015063 4.344375 35 H 5.671599 5.136414 4.117813 3.956671 4.922687 36 C 2.376215 2.776037 3.654732 4.267811 4.155128 37 H 2.573817 2.640013 4.004496 4.463275 4.478917 38 H 3.326005 3.638473 4.407346 5.009563 4.982904 39 H 2.188874 3.131259 3.737299 4.499478 4.019261 16 17 18 19 20 16 C 0.000000 17 H 0.990491 0.000000 18 H 0.992183 1.619754 0.000000 19 H 0.993233 1.618422 1.619715 0.000000 20 C 5.242211 5.065388 5.738773 5.937537 0.000000 21 H 5.728672 5.590339 6.083603 6.505561 0.992109 22 H 5.077657 4.719501 5.604679 5.793317 0.989412 23 H 5.941593 5.781433 6.520274 6.541454 0.993497 24 C 2.384541 3.249592 2.624342 2.524666 5.056155 25 H 2.310221 3.288626 2.255592 2.312815 5.908806 26 H 2.846633 3.655068 3.296238 2.686160 5.349308 27 C 3.593356 4.396985 3.643891 3.887275 4.989092 28 H 4.296830 5.088170 4.480585 4.447839 5.221921 29 H 3.977621 4.855868 3.796743 4.232559 5.850709 30 C 3.614073 3.597570 4.376340 4.018173 2.417603 31 H 3.924675 3.649521 4.730014 4.349038 2.367079 32 H 4.351387 4.425042 5.144625 4.598478 2.841116 33 C 2.433440 2.589777 3.289693 2.675274 3.639592 34 H 2.925145 3.273254 3.767036 2.864156 4.304527 35 H 2.358651 2.199935 3.322922 2.493619 4.075275 36 C 5.097258 5.733123 4.855179 5.685254 5.166390 37 H 5.703518 6.422875 5.490828 6.168533 5.824129 38 H 4.823936 5.489146 4.402405 5.421852 5.700875 39 H 5.714989 6.236187 5.477284 6.396451 4.997813 21 22 23 24 25 21 H 0.000000 22 H 1.618279 0.000000 23 H 1.619464 1.619852 0.000000 24 C 5.457329 5.342367 5.588657 0.000000 25 H 6.263865 6.124708 6.504543 0.996755 0.000000 26 H 5.872170 5.652626 5.733365 0.996260 1.603240 27 C 5.191853 5.493806 5.488368 1.398874 1.948591 28 H 5.480589 5.823586 5.553915 1.951343 2.583193 29 H 5.960725 6.339937 6.399523 1.947448 2.002448 30 C 3.270558 2.562612 2.678743 3.373316 4.259874 31 H 3.311787 2.149353 2.590236 4.193045 5.001465 32 H 3.708379 3.155657 2.763384 3.735318 4.678219 33 C 4.386050 3.663890 4.041528 2.419911 3.171802 34 H 5.063860 4.455034 4.549203 2.332624 3.103087 35 H 4.880396 3.861819 4.475132 3.132803 3.696919 36 C 4.914402 5.787105 5.767890 3.524144 3.837727 37 H 5.609689 6.519520 6.313465 3.822948 4.112258 38 H 5.464557 6.196811 6.400720 3.512121 3.576130 39 H 4.565951 5.650840 5.602173 4.345039 4.718551 26 27 28 29 30 26 H 0.000000 27 C 1.952083 0.000000 28 H 2.011814 0.999181 0.000000 29 H 2.552880 0.997707 1.602504 0.000000 30 C 3.363446 3.814681 3.951345 4.774052 0.000000 31 H 4.199068 4.744228 4.939442 5.676671 1.001465 32 H 3.492924 4.062902 3.949000 5.056369 0.997027 33 C 2.357234 3.311320 3.568745 4.175342 1.389708 34 H 1.863826 3.231558 3.244756 4.092681 1.940187 35 H 3.042923 4.195571 4.502863 4.989981 1.941245 36 C 4.252765 2.323586 2.824494 2.195660 5.071784 37 H 4.399111 2.470814 2.671672 2.188750 5.586492 38 H 4.359141 2.535257 3.247755 2.122696 5.478711 39 H 5.079367 3.198609 3.647419 3.177799 5.365969 31 32 33 34 35 31 H 0.000000 32 H 1.603052 0.000000 33 C 1.943389 1.943548 0.000000 34 H 2.605132 2.001912 0.998503 0.000000 35 H 2.000478 2.512631 0.997559 1.604062 0.000000 36 C 5.893838 5.433788 5.009403 5.220305 5.879040 37 H 6.480061 5.800881 5.498057 5.541379 6.416514 38 H 6.253557 5.953338 5.214632 5.476569 5.994979 39 H 6.110389 5.749794 5.515945 5.827434 6.368889 36 37 38 39 36 C 0.000000 37 H 0.991444 0.000000 38 H 0.992890 1.619750 0.000000 39 H 0.989774 1.621371 1.618528 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 -0.012507 0.046624 -0.542881 2 16 0 1.478663 1.684327 -0.078874 3 16 0 1.472656 -1.628562 -0.349480 4 16 0 3.503388 0.946477 -0.235609 5 16 0 3.456560 -0.950140 0.123150 6 7 0 -1.789628 1.415871 -0.205722 7 7 0 -1.765427 -1.414174 -0.459890 8 8 0 -0.296367 0.210131 -2.192962 9 7 0 -0.557630 -0.129519 1.806876 10 6 0 -1.922640 1.844890 1.180667 11 1 0 -1.442870 2.716275 1.281236 12 1 0 -2.892222 2.026026 1.355156 13 6 0 -1.455637 0.964065 2.175176 14 1 0 -2.252675 0.561149 2.622453 15 1 0 -0.987370 1.513506 2.865912 16 6 0 -1.586599 -2.473454 -1.441214 17 1 0 -0.835872 -3.058209 -1.166362 18 1 0 -1.388331 -2.072463 -2.326835 19 1 0 -2.418192 -3.013002 -1.503277 20 6 0 0.638791 -0.085660 2.660840 21 1 0 1.176095 0.716604 2.432897 22 1 0 1.181701 -0.899642 2.513811 23 1 0 0.364298 -0.036831 3.614416 24 6 0 -2.993419 -0.654461 -0.810215 25 1 0 -3.200250 -0.852217 -1.765010 26 1 0 -3.738894 -1.028421 -0.265279 27 6 0 -2.998627 0.735612 -0.653634 28 1 0 -3.724828 0.966752 -0.007439 29 1 0 -3.256241 1.135671 -1.530565 30 6 0 -1.277444 -1.401439 1.996333 31 1 0 -0.613696 -2.068324 2.339315 32 1 0 -1.945909 -1.263534 2.723106 33 6 0 -1.933842 -1.978693 0.915958 34 1 0 -2.911875 -1.966470 1.116731 35 1 0 -1.658185 -2.936330 0.870464 36 6 0 -1.692846 2.609836 -1.079395 37 1 0 -2.531173 3.135001 -1.013279 38 1 0 -1.560598 2.315749 -2.018466 39 1 0 -0.924571 3.166411 -0.797205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4302841 0.2483294 0.2304823 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2476.2494645681 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53612 LenP2D= 108320. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 1.73D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001407 -0.001455 -0.000061 Ang= -0.23 deg. ExpMin= 3.30D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 18915363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1256. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1435 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1256. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1621 1002. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.01927 SCF Done: E(RMN15L) = -2255.20157348 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0214 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53612 LenP2D= 108320. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.009199745 0.001411264 0.008148838 2 16 0.001662061 0.009884741 -0.003036049 3 16 0.000375443 -0.009005278 -0.004045488 4 16 0.001738235 0.021643928 0.030297272 5 16 -0.016893293 -0.023345016 -0.025067549 6 7 -0.007540658 -0.009647616 0.017696926 7 7 -0.017372854 0.029503877 0.000216783 8 8 0.016787963 -0.005918948 0.005756219 9 7 0.015651353 -0.013780415 0.018947667 10 6 0.025079731 -0.044215328 0.051131012 11 1 -0.029430486 0.057036728 0.060393212 12 1 0.061781002 0.043145007 -0.041713239 13 6 -0.026759091 -0.062935909 0.004633673 14 1 0.027030089 0.001738679 -0.084033754 15 1 -0.063537346 0.059814630 0.000028982 16 6 -0.014347576 0.066486472 -0.016864359 17 1 -0.079992358 -0.051852046 -0.007578453 18 1 0.033934324 -0.007266202 0.086933970 19 1 0.065488281 -0.031826047 -0.064840019 20 6 0.077111755 -0.007960895 -0.006369445 21 1 -0.022015537 0.044445841 0.077843195 22 1 -0.041496204 -0.087460651 0.000793948 23 1 -0.029432555 0.050094850 -0.077340036 24 6 -0.068458728 -0.053775741 0.002172953 25 1 0.057903793 -0.056028439 0.040194335 26 1 0.027499301 -0.000593893 -0.086137882 27 6 -0.055148072 0.030081381 0.025283634 28 1 0.025024791 0.061825486 -0.058385666 29 1 0.063277246 0.003584403 0.059250509 30 6 -0.052515156 0.048206885 0.064202383 31 1 -0.072386877 -0.043765143 -0.014423706 32 1 0.006561081 0.053217144 -0.072634366 33 6 0.059630998 -0.021852175 0.077176228 34 1 0.065892897 0.019916653 -0.055346047 35 1 -0.020844979 -0.083021315 -0.024482882 36 6 -0.034723328 -0.030843370 -0.063645007 37 1 0.068290585 0.067319541 -0.023634147 38 1 0.035065801 -0.067080226 0.051958313 39 1 -0.073691888 0.042817144 0.046518041 ------------------------------------------------------------------- Cartesian Forces: Max 0.087460651 RMS 0.045309361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.128800404 RMS 0.029791957 Search for a local minimum. Step number 2 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.73D-01 DEPred=-1.79D-01 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0788D-01 Trust test= 9.66D-01 RLast= 3.03D-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)= 0.06265331 RMS(Int)= 0.00046188 Iteration 2 RMS(Cart)= 0.00066693 RMS(Int)= 0.00010463 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00010463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27636 0.00464 0.00869 0.00000 0.00870 4.28506 R2 4.24636 0.00877 0.01460 0.00000 0.01461 4.26098 R3 4.28708 0.01619 0.02507 0.00000 0.02484 4.31192 R4 4.31485 0.02159 0.03254 0.00000 0.03234 4.34719 R5 3.17905 0.01730 0.02357 0.00000 0.02357 3.20262 R6 4.08308 0.00971 0.01432 0.00000 0.01432 4.09740 R7 4.06160 0.00948 0.01399 0.00000 0.01399 4.07558 R8 3.64872 0.03968 0.04505 0.00000 0.04503 3.69375 R9 2.75396 0.02966 0.04307 0.00000 0.04292 2.79689 R10 2.75476 0.03600 0.05266 0.00000 0.05272 2.80749 R11 2.80179 0.01276 0.01853 0.00000 0.01853 2.82032 R12 2.74957 0.02419 0.03259 0.00000 0.03259 2.78216 R13 2.80792 0.01331 0.02106 0.00000 0.02099 2.82891 R14 2.82829 0.01365 0.02214 0.00000 0.02204 2.85033 R15 2.76313 0.02923 0.04374 0.00000 0.04407 2.80720 R16 2.77899 0.01543 0.02197 0.00000 0.02197 2.80096 R17 2.78490 0.01205 0.02046 0.00000 0.02071 2.80561 R18 1.88935 0.08770 0.10945 0.00000 0.10945 1.99880 R19 1.89289 0.08587 0.10673 0.00000 0.10673 1.99961 R20 2.66109 0.10885 0.14467 0.00000 0.14489 2.80597 R21 1.88752 0.08808 0.10889 0.00000 0.10889 1.99641 R22 1.88810 0.08720 0.10829 0.00000 0.10829 1.99639 R23 1.87176 0.09563 0.11778 0.00000 0.11778 1.98954 R24 1.87495 0.09358 0.11541 0.00000 0.11541 1.99037 R25 1.87694 0.09749 0.11988 0.00000 0.11988 1.99682 R26 1.87481 0.09230 0.11331 0.00000 0.11331 1.98813 R27 1.86972 0.09677 0.11897 0.00000 0.11897 1.98869 R28 1.87744 0.09671 0.11892 0.00000 0.11892 1.99636 R29 1.88359 0.08975 0.11128 0.00000 0.11128 1.99488 R30 1.88266 0.09002 0.11123 0.00000 0.11123 1.99389 R31 2.64349 0.11275 0.14831 0.00000 0.14831 2.79179 R32 1.88818 0.08836 0.10961 0.00000 0.10961 1.99779 R33 1.88539 0.08670 0.10745 0.00000 0.10745 1.99284 R34 1.89250 0.08546 0.10698 0.00000 0.10698 1.99948 R35 1.88411 0.08997 0.11066 0.00000 0.11066 1.99477 R36 2.62617 0.12880 0.16536 0.00000 0.16548 2.79165 R37 1.88690 0.08785 0.10904 0.00000 0.10904 1.99593 R38 1.88511 0.08888 0.11026 0.00000 0.11026 1.99537 R39 1.87356 0.09874 0.12112 0.00000 0.12112 1.99468 R40 1.87629 0.09178 0.11338 0.00000 0.11338 1.98967 R41 1.87040 0.09709 0.11949 0.00000 0.11949 1.98989 A1 1.65725 0.01213 0.01496 0.00000 0.01493 1.67218 A2 1.61973 -0.01492 -0.01840 0.00000 -0.01828 1.60145 A3 2.86295 0.00680 0.00890 0.00000 0.00879 2.87174 A4 1.81519 0.00024 0.00164 0.00000 0.00152 1.81671 A5 2.84010 0.00466 0.00534 0.00000 0.00522 2.84533 A6 1.59813 -0.01603 -0.02042 0.00000 -0.02026 1.57787 A7 1.84253 0.00072 0.00234 0.00000 0.00220 1.84473 A8 1.34832 0.02083 0.02629 0.00000 0.02598 1.37430 A9 1.52571 -0.00423 -0.00651 0.00000 -0.00630 1.51942 A10 1.53908 -0.00517 -0.00808 0.00000 -0.00792 1.53116 A11 1.93422 -0.00597 -0.00844 0.00000 -0.00843 1.92579 A12 1.97543 -0.00684 -0.00977 0.00000 -0.00974 1.96568 A13 1.87469 -0.00081 -0.00059 0.00000 -0.00063 1.87406 A14 1.86668 -0.00058 -0.00007 0.00000 -0.00010 1.86658 A15 1.97203 0.00175 0.00362 0.00000 0.00337 1.97541 A16 1.89902 -0.00271 -0.00326 0.00000 -0.00311 1.89591 A17 1.92552 0.00102 -0.00189 0.00000 -0.00190 1.92362 A18 1.93262 0.00539 0.00738 0.00000 0.00738 1.94001 A19 1.90654 -0.00759 -0.01136 0.00000 -0.01121 1.89533 A20 1.82231 0.00224 0.00571 0.00000 0.00565 1.82796 A21 1.92506 0.00181 0.00014 0.00000 0.00009 1.92515 A22 1.87422 0.00106 0.00260 0.00000 0.00261 1.87682 A23 1.94026 0.00290 0.00655 0.00000 0.00635 1.94661 A24 1.89103 -0.00473 -0.00675 0.00000 -0.00668 1.88435 A25 1.93824 -0.00909 -0.01448 0.00000 -0.01428 1.92396 A26 1.89293 0.00834 0.01249 0.00000 0.01226 1.90519 A27 1.90825 -0.00264 -0.00305 0.00000 -0.00285 1.90540 A28 1.88930 0.01649 0.02917 0.00000 0.02932 1.91862 A29 1.92673 -0.01350 -0.02364 0.00000 -0.02372 1.90301 A30 1.88438 -0.00465 -0.01029 0.00000 -0.01033 1.87405 A31 1.88315 -0.00254 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1.91139 0.00011 -0.00033 0.00000 -0.00033 1.91107 A51 1.91129 0.00021 0.00061 0.00000 0.00060 1.91189 A52 1.90754 0.00123 0.00248 0.00000 0.00248 1.91002 A53 1.91205 0.00078 0.00161 0.00000 0.00160 1.91366 A54 1.87119 -0.00223 -0.00670 0.00000 -0.00665 1.86454 A55 1.87289 -0.00059 -0.00343 0.00000 -0.00337 1.86952 A56 2.07688 -0.00698 -0.01053 0.00000 -0.01053 2.06635 A57 1.86943 -0.00240 -0.00438 0.00000 -0.00456 1.86487 A58 1.87927 0.00276 0.00804 0.00000 0.00797 1.88723 A59 1.88493 0.00953 0.01704 0.00000 0.01698 1.90191 A60 2.08865 -0.01090 -0.01452 0.00000 -0.01438 2.07427 A61 1.87141 0.00256 0.00178 0.00000 0.00187 1.87329 A62 1.87245 0.00002 -0.00277 0.00000 -0.00287 1.86958 A63 1.88070 0.00977 0.01617 0.00000 0.01607 1.89678 A64 1.87657 0.00197 0.00491 0.00000 0.00481 1.88139 A65 1.86295 -0.00305 -0.00523 0.00000 -0.00529 1.85766 A66 1.87029 -0.00168 -0.00629 0.00000 -0.00624 1.86405 A67 1.87739 0.00077 -0.00199 0.00000 -0.00210 1.87529 A68 2.08204 -0.00951 -0.01376 0.00000 -0.01333 2.06871 A69 1.86171 -0.00307 -0.00596 0.00000 -0.00612 1.85558 A70 1.87831 0.00654 0.01521 0.00000 0.01494 1.89325 A71 1.88332 0.00721 0.01295 0.00000 0.01283 1.89616 A72 2.09998 -0.00233 -0.00139 0.00000 -0.00139 2.09859 A73 1.86549 -0.00121 -0.00528 0.00000 -0.00523 1.86025 A74 1.86405 -0.00438 -0.01084 0.00000 -0.01092 1.85313 A75 1.87679 0.00755 0.01381 0.00000 0.01370 1.89049 A76 1.87936 0.00213 0.00689 0.00000 0.00694 1.88630 A77 1.86668 -0.00197 -0.00379 0.00000 -0.00396 1.86273 A78 1.90929 -0.00049 -0.00128 0.00000 -0.00128 1.90802 A79 1.90445 -0.00271 -0.00499 0.00000 -0.00499 1.89946 A80 1.91294 -0.00109 -0.00204 0.00000 -0.00205 1.91089 A81 1.90984 0.00220 0.00416 0.00000 0.00415 1.91400 A82 1.91714 0.00067 0.00157 0.00000 0.00157 1.91871 A83 1.91009 0.00140 0.00255 0.00000 0.00254 1.91263 D1 0.26627 0.00154 0.00217 0.00000 0.00217 0.26845 D2 3.13823 0.00529 0.00637 0.00000 0.00623 -3.13872 D3 2.25151 -0.00447 -0.00691 0.00000 -0.00678 2.24473 D4 -1.60845 -0.00276 -0.00482 0.00000 -0.00477 -1.61322 D5 -0.01120 0.00191 0.00340 0.00000 0.00341 -0.00779 D6 -2.04213 0.00620 0.00935 0.00000 0.00928 -2.03286 D7 -2.89819 -0.00370 -0.00381 0.00000 -0.00370 -2.90189 D8 1.83951 0.00611 0.01018 0.00000 0.01017 1.84968 D9 -1.16013 0.00246 0.00368 0.00000 0.00368 -1.15645 D10 2.96908 -0.00368 -0.00592 0.00000 -0.00587 2.96321 D11 0.97967 -0.00539 -0.00990 0.00000 -0.00987 0.96981 D12 0.87590 0.00178 0.00221 0.00000 0.00218 0.87808 D13 -1.27808 -0.00437 -0.00738 0.00000 -0.00737 -1.28545 D14 3.01570 -0.00608 -0.01137 0.00000 -0.01136 3.00434 D15 1.76113 0.00705 0.00955 0.00000 0.00949 1.77062 D16 -0.39285 0.00091 -0.00004 0.00000 -0.00006 -0.39291 D17 -2.38225 -0.00080 -0.00403 0.00000 -0.00405 -2.38631 D18 -2.97360 0.00187 0.00174 0.00000 0.00161 -2.97199 D19 1.15561 -0.00427 -0.00785 0.00000 -0.00794 1.14767 D20 -0.83379 -0.00598 -0.01184 0.00000 -0.01194 -0.84573 D21 -2.90284 0.00358 0.00620 0.00000 0.00622 -2.89662 D22 1.32309 0.00764 0.01270 0.00000 0.01266 1.33575 D23 -0.74494 -0.00475 -0.00766 0.00000 -0.00757 -0.75251 D24 -0.91002 0.00101 0.00150 0.00000 0.00143 -0.90860 D25 -2.96728 0.00507 0.00800 0.00000 0.00787 -2.95941 D26 1.24788 -0.00732 -0.01236 0.00000 -0.01236 1.23552 D27 2.46358 -0.00161 -0.00128 0.00000 -0.00124 2.46234 D28 0.40633 0.00245 0.00522 0.00000 0.00520 0.41153 D29 -1.66169 -0.00995 -0.01514 0.00000 -0.01503 -1.67673 D30 0.93185 0.00204 0.00407 0.00000 0.00422 0.93607 D31 -1.12541 0.00610 0.01058 0.00000 0.01066 -1.11474 D32 3.08976 -0.00629 -0.00978 0.00000 -0.00957 3.08019 D33 -0.47004 -0.00179 -0.00455 0.00000 -0.00451 -0.47455 D34 -0.27171 -0.00334 -0.00695 0.00000 -0.00692 -0.27862 D35 0.43301 0.00510 0.00957 0.00000 0.00960 0.44261 D36 1.62176 0.00073 -0.00011 0.00000 -0.00019 1.62157 D37 -2.65235 -0.00352 -0.00975 0.00000 -0.00976 -2.66211 D38 -0.51852 -0.00049 -0.00669 0.00000 -0.00672 -0.52524 D39 -2.52614 0.00245 0.00369 0.00000 0.00371 -2.52242 D40 -0.51706 -0.00180 -0.00595 0.00000 -0.00586 -0.52291 D41 1.61677 0.00123 -0.00289 0.00000 -0.00281 1.61396 D42 -0.52860 0.00378 0.00818 0.00000 0.00812 -0.52047 D43 1.48048 -0.00047 -0.00146 0.00000 -0.00145 1.47903 D44 -2.66887 0.00256 0.00160 0.00000 0.00160 -2.66727 D45 0.32712 -0.00551 -0.00648 0.00000 -0.00642 0.32069 D46 2.47322 0.00206 0.00651 0.00000 0.00650 2.47972 D47 -1.81424 -0.00020 0.00000 0.00000 -0.00007 -1.81431 D48 -1.85023 -0.00948 -0.01379 0.00000 -0.01354 -1.86377 D49 0.29587 -0.00191 -0.00079 0.00000 -0.00062 0.29525 D50 2.29160 -0.00417 -0.00730 0.00000 -0.00719 2.28441 D51 2.38306 -0.00444 -0.00722 0.00000 -0.00715 2.37591 D52 -1.75402 0.00313 0.00577 0.00000 0.00577 -1.74825 D53 0.24170 0.00087 -0.00074 0.00000 -0.00080 0.24091 D54 3.00794 0.00082 0.00189 0.00000 0.00196 3.00990 D55 0.91908 0.00007 0.00060 0.00000 0.00067 0.91975 D56 -1.17227 0.00066 0.00177 0.00000 0.00184 -1.17044 D57 -1.09749 -0.00153 -0.00273 0.00000 -0.00275 -1.10024 D58 3.09683 -0.00229 -0.00402 0.00000 -0.00404 3.09279 D59 1.00548 -0.00169 -0.00285 0.00000 -0.00287 1.00260 D60 0.97027 0.00228 0.00348 0.00000 0.00342 0.97369 D61 -1.11859 0.00153 0.00219 0.00000 0.00214 -1.11646 D62 3.07324 0.00213 0.00335 0.00000 0.00330 3.07654 D63 1.21157 -0.00108 -0.00186 0.00000 -0.00190 1.20967 D64 -0.88573 0.00008 0.00045 0.00000 0.00041 -0.88532 D65 -2.97745 -0.00057 -0.00077 0.00000 -0.00081 -2.97826 D66 -3.02474 -0.00156 -0.00262 0.00000 -0.00261 -3.02735 D67 1.16115 -0.00040 -0.00030 0.00000 -0.00031 1.16084 D68 -0.93058 -0.00105 -0.00153 0.00000 -0.00153 -0.93210 D69 -0.94751 0.00031 -0.00017 0.00000 -0.00013 -0.94764 D70 -3.04481 0.00146 0.00214 0.00000 0.00217 -3.04263 D71 1.14666 0.00082 0.00092 0.00000 0.00096 1.14761 D72 1.75058 -0.00022 -0.00064 0.00000 -0.00062 1.74996 D73 -2.52930 -0.00436 -0.01066 0.00000 -0.01067 -2.53997 D74 -0.38480 0.00296 0.00183 0.00000 0.00174 -0.38306 D75 -0.32865 -0.00038 0.00142 0.00000 0.00146 -0.32719 D76 1.67466 -0.00452 -0.00860 0.00000 -0.00859 1.66607 D77 -2.46403 0.00280 0.00389 0.00000 0.00382 -2.46021 D78 -2.43427 0.00848 0.01550 0.00000 0.01548 -2.41878 D79 -0.43096 0.00434 0.00548 0.00000 0.00544 -0.42553 D80 1.71354 0.01166 0.01797 0.00000 0.01784 1.73138 D81 0.23736 -0.00088 0.00189 0.00000 0.00210 0.23947 D82 2.38123 0.00670 0.01512 0.00000 0.01523 2.39645 D83 -1.90874 0.00182 0.00315 0.00000 0.00331 -1.90544 D84 2.38773 -0.00298 -0.00360 0.00000 -0.00347 2.38427 D85 -1.75159 0.00459 0.00963 0.00000 0.00965 -1.74194 D86 0.24163 -0.00028 -0.00234 0.00000 -0.00227 0.23936 D87 -1.81936 -0.00897 -0.01264 0.00000 -0.01258 -1.83193 D88 0.32450 -0.00140 0.00060 0.00000 0.00055 0.32505 D89 2.31772 -0.00628 -0.01137 0.00000 -0.01137 2.30635 D90 2.22263 0.00072 0.00373 0.00000 0.00367 2.22631 D91 -1.91247 0.00624 0.01291 0.00000 0.01294 -1.89952 D92 0.08393 0.00450 0.00690 0.00000 0.00679 0.09072 D93 -1.96090 -0.00731 -0.00917 0.00000 -0.00926 -1.97016 D94 0.18718 -0.00178 0.00000 0.00000 0.00001 0.18719 D95 2.18358 -0.00353 -0.00601 0.00000 -0.00614 2.17744 D96 -1.19832 0.00584 0.01107 0.00000 0.01115 -1.18717 D97 2.98952 0.00699 0.01300 0.00000 0.01308 3.00259 D98 0.89144 0.00682 0.01276 0.00000 0.01284 0.90427 D99 3.00828 -0.00458 -0.00854 0.00000 -0.00861 2.99967 D100 0.91293 -0.00342 -0.00661 0.00000 -0.00669 0.90624 D101 -1.18515 -0.00360 -0.00685 0.00000 -0.00693 -1.19207 D102 -2.49899 0.00232 0.00367 0.00000 0.00400 -2.49499 D103 -0.50287 -0.00168 -0.00727 0.00000 -0.00706 -0.50992 D104 1.64716 0.00177 -0.00156 0.00000 -0.00129 1.64587 D105 -0.41092 0.00127 0.00416 0.00000 0.00410 -0.40682 D106 1.58520 -0.00272 -0.00678 0.00000 -0.00695 1.57825 D107 -2.54795 0.00072 -0.00107 0.00000 -0.00119 -2.54914 D108 0.28736 0.00453 0.00789 0.00000 0.00791 0.29526 D109 -1.85931 0.00127 0.00370 0.00000 0.00372 -1.85559 D110 2.42498 -0.00072 0.00025 0.00000 0.00022 2.42520 D111 -1.84939 0.00697 0.01105 0.00000 0.01106 -1.83834 D112 2.28712 0.00371 0.00686 0.00000 0.00687 2.29400 D113 0.28823 0.00172 0.00341 0.00000 0.00337 0.29160 D114 2.41913 0.00494 0.00676 0.00000 0.00677 2.42589 D115 0.27246 0.00168 0.00257 0.00000 0.00258 0.27504 D116 -1.72644 -0.00030 -0.00088 0.00000 -0.00092 -1.72736 D117 0.04422 0.00181 0.00321 0.00000 0.00325 0.04747 D118 -2.09734 -0.00220 -0.00274 0.00000 -0.00262 -2.09996 D119 2.18356 -0.00448 -0.00704 0.00000 -0.00699 2.17657 D120 -2.08713 0.00752 0.01303 0.00000 0.01307 -2.07406 D121 2.05449 0.00351 0.00708 0.00000 0.00720 2.06169 D122 0.05221 0.00123 0.00278 0.00000 0.00283 0.05504 D123 2.18276 0.00409 0.00555 0.00000 0.00545 2.18821 D124 0.04120 0.00008 -0.00040 0.00000 -0.00042 0.04077 D125 -1.96109 -0.00220 -0.00470 0.00000 -0.00479 -1.96588 D126 0.13808 0.00346 0.00663 0.00000 0.00674 0.14482 D127 -2.00032 0.00011 0.00261 0.00000 0.00271 -1.99762 D128 2.27680 -0.00242 -0.00320 0.00000 -0.00316 2.27364 D129 -1.99498 0.00702 0.01202 0.00000 0.01216 -1.98282 D130 2.14980 0.00368 0.00799 0.00000 0.00812 2.15792 D131 0.14374 0.00115 0.00218 0.00000 0.00226 0.14600 D132 2.28520 0.00372 0.00502 0.00000 0.00504 2.29024 D133 0.14679 0.00037 0.00100 0.00000 0.00100 0.14780 D134 -1.85927 -0.00216 -0.00481 0.00000 -0.00486 -1.86413 Item Value Threshold Converged? Maximum Force 0.128800 0.000450 NO RMS Force 0.029792 0.000300 NO Maximum Displacement 0.226565 0.001800 NO RMS Displacement 0.062816 0.001200 NO Predicted change in Energy=-1.728564D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.244330 0.334883 18.646209 2 16 0 3.907769 1.647225 19.924168 3 16 0 3.775066 -1.364145 18.449368 4 16 0 2.264882 0.487186 20.734436 5 16 0 1.928884 -0.990426 19.499762 6 7 0 6.633830 2.083603 18.179577 7 7 0 6.512217 -0.542150 16.938795 8 8 0 6.435542 -0.211307 19.720862 9 7 0 4.299574 1.382924 16.603134 10 6 0 5.990207 3.137584 17.363846 11 1 0 5.592796 3.855224 18.031552 12 1 0 6.750682 3.623641 16.811482 13 6 0 4.923767 2.718361 16.419515 14 1 0 5.309519 2.761654 15.436958 15 1 0 4.149321 3.435475 16.464788 16 6 0 6.816642 -1.957991 17.203840 17 1 0 5.935522 -2.528290 17.121298 18 1 0 7.208690 -2.050891 18.176990 19 1 0 7.526972 -2.307684 16.504056 20 6 0 2.826287 1.537105 16.654035 21 1 0 2.561239 2.046203 17.535750 22 1 0 2.373766 0.587026 16.646520 23 1 0 2.500722 2.092187 15.816221 24 6 0 7.806123 0.209983 16.905631 25 1 0 8.522847 -0.393215 17.392294 26 1 0 8.099750 0.278312 15.894494 27 6 0 7.851494 1.556852 17.510992 28 1 0 8.128066 2.253833 16.765764 29 1 0 8.625778 1.562507 18.226925 30 6 0 4.654749 0.497565 15.465496 31 1 0 3.801463 -0.093289 15.259770 32 1 0 4.800825 1.112148 14.619797 33 6 0 5.821396 -0.397763 15.605763 34 1 0 6.559647 -0.091678 14.915212 35 1 0 5.524082 -1.370294 15.321640 36 6 0 7.131592 2.698678 19.445009 37 1 0 7.869910 3.417737 19.216977 38 1 0 7.547318 1.943398 20.049406 39 1 0 6.330032 3.155628 19.952468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.267558 0.000000 3 S 2.254812 3.355741 0.000000 4 S 3.641565 2.168248 3.305997 0.000000 5 S 3.671128 3.324652 2.156706 1.954649 0.000000 6 N 2.281770 3.265798 4.486901 5.306934 5.773132 7 N 2.300432 4.526475 3.232569 5.788461 5.269388 8 O 1.694753 3.144061 3.166049 4.348521 4.578852 9 N 2.482964 3.354495 3.351131 4.691479 4.432089 10 C 3.171107 3.621184 5.133300 5.680100 6.172273 11 H 3.590548 3.361037 5.542610 5.451997 6.249817 12 H 4.056014 4.655877 6.034482 6.734190 7.194873 13 C 3.277483 3.802917 4.701773 5.537721 5.675592 14 H 4.024023 4.831347 5.333983 6.519685 6.481757 15 H 3.946050 3.901730 5.207204 5.520272 5.807754 16 C 3.132070 5.372087 3.339937 6.257996 5.486130 17 H 3.316754 5.422434 2.790443 5.968372 4.906655 18 H 3.125827 5.255929 3.512205 6.117484 5.545328 19 H 4.096637 6.359018 4.330277 7.307325 6.484444 20 C 3.355745 3.446085 3.541278 4.250551 3.910487 21 H 3.370565 2.770716 3.733436 3.570708 3.671285 22 H 3.507488 3.770963 3.003493 4.090584 3.290480 23 H 4.315592 4.364975 4.528096 5.178850 4.837146 24 C 3.099676 5.135601 4.594608 6.741063 6.535475 25 H 3.584843 5.645594 4.959993 7.148925 6.948267 26 H 3.965925 5.973685 5.284689 7.583821 7.258597 27 C 3.095033 4.624344 5.101964 6.537966 6.746935 28 H 3.941368 5.306072 5.905328 7.297145 7.511979 29 H 3.621747 5.014721 5.669583 6.921338 7.279146 30 C 3.238982 4.664703 3.625368 5.785611 5.091145 31 H 3.705828 4.979689 3.433556 5.715767 4.721116 32 H 4.124661 5.405573 4.674380 6.649090 6.040109 33 C 3.180266 5.147094 3.634206 6.303588 5.537701 34 H 3.978989 5.928397 4.675823 7.255581 6.577979 35 H 3.746818 5.735953 3.583542 6.585664 5.525074 36 C 3.128476 3.424643 5.363216 5.498925 6.378138 37 H 4.089430 4.396976 6.342189 6.504395 7.403220 38 H 3.140069 3.653727 5.265913 5.522132 6.362093 39 H 3.292668 2.853671 5.405137 4.925190 6.063399 6 7 8 9 10 6 N 0.000000 7 N 2.906700 0.000000 8 O 2.771550 2.802718 0.000000 9 N 2.902564 2.952011 4.101727 0.000000 10 C 1.480049 3.740803 4.119335 2.552598 0.000000 11 H 2.060171 4.623456 4.483376 3.134497 1.057721 12 H 2.063264 4.174553 4.823965 3.327485 1.058149 13 C 2.534768 3.663845 4.665545 1.485505 1.484858 14 H 3.120179 3.823234 5.334629 2.069022 2.077874 15 H 3.307695 4.650749 5.397022 2.062688 2.070243 16 C 4.161726 1.472253 3.087319 4.225896 5.164638 17 H 4.783005 2.076207 3.517977 4.271114 5.671327 18 H 4.174268 2.072318 2.522968 4.767711 5.391306 19 H 4.784190 2.082267 3.991723 4.903723 5.722921 20 C 4.138033 4.241517 5.048673 1.482206 3.616042 21 H 4.123337 4.760898 4.988115 2.081230 3.602567 22 H 4.768454 4.299679 5.156252 2.084244 4.483141 23 H 4.761103 4.928691 6.002926 2.087619 3.957841 24 C 2.551011 1.496995 3.159351 3.709876 3.475393 25 H 3.212915 2.066512 3.132436 4.649030 4.345298 26 H 3.260307 2.069778 4.201238 4.020408 3.845075 27 C 1.485657 2.554775 3.164621 3.670231 2.446376 28 H 2.064119 3.233950 4.204064 3.929667 2.389384 29 H 2.059524 3.248999 3.189889 4.624391 3.189358 30 C 3.714634 2.588784 4.667104 1.484665 3.515236 31 H 4.613722 3.220061 5.182050 2.057169 4.433540 32 H 4.120153 3.323149 5.517671 2.063540 3.612039 33 C 3.666299 1.508329 4.164851 2.545887 3.951966 34 H 3.923446 2.073660 4.808740 3.182995 4.092457 35 H 4.618306 2.068194 4.639737 3.274425 4.970799 36 C 1.492448 4.143392 3.004761 4.222297 2.413843 37 H 2.093802 4.765936 3.934625 4.870312 2.654404 38 H 2.085755 4.114034 2.446782 4.768518 3.326094 39 H 2.093961 4.773780 3.376540 4.299218 2.610894 11 12 13 14 15 11 H 0.000000 12 H 1.697911 0.000000 13 C 2.082959 2.076243 0.000000 14 H 2.829852 2.170090 1.056455 0.000000 15 H 2.171304 2.631099 1.056442 1.690127 0.000000 16 C 5.998031 5.595794 5.105527 5.260071 6.062201 17 H 6.457188 6.213431 5.389201 5.586805 6.260033 18 H 6.124905 5.854460 5.572733 5.854504 6.510883 19 H 6.637448 5.989804 5.660826 5.635067 6.662878 20 C 3.863263 4.447392 2.418634 3.024440 2.321646 21 H 3.564928 4.534788 2.698021 3.531266 2.366229 22 H 4.791826 5.329694 3.331161 3.848467 3.361441 23 H 4.192483 4.625803 2.574336 2.912278 2.223272 24 C 4.410702 3.574337 3.851784 3.860189 4.895952 25 H 5.200296 4.428662 4.856087 4.909380 5.886159 26 H 4.862729 3.721839 4.039351 3.763206 5.089087 27 C 3.264232 2.443915 3.333468 3.494968 4.281338 28 H 3.254883 1.943104 3.256256 3.157185 4.161403 29 H 3.807059 3.125339 4.278740 4.496604 5.162539 30 C 4.328793 3.997119 2.431966 2.357040 3.144099 31 H 5.146105 4.992121 3.241905 3.233624 3.745030 32 H 4.448793 3.861738 2.415372 1.909814 3.037482 33 C 4.901491 4.299887 3.343376 3.205063 4.269365 34 H 5.120977 4.175635 3.582645 3.158566 4.544410 35 H 5.886797 5.353837 4.275840 4.139122 5.127590 36 C 2.388169 2.817111 3.745462 4.403225 4.280015 37 H 2.604203 2.661104 4.122460 4.612439 4.627920 38 H 3.398082 3.733898 4.545293 5.191528 5.159666 39 H 2.173216 3.203401 3.827602 4.646127 4.122830 16 17 18 19 20 16 C 0.000000 17 H 1.052819 0.000000 18 H 1.053258 1.721439 0.000000 19 H 1.056670 1.721153 1.722194 0.000000 20 C 5.333002 5.139369 5.865029 6.074647 0.000000 21 H 5.852537 5.699433 6.228657 6.684252 1.052071 22 H 5.150424 4.755703 5.716418 5.912290 1.052370 23 H 6.079194 5.903379 6.700992 6.715294 1.056429 24 C 2.401689 3.323221 2.661735 2.564729 5.159778 25 H 2.322751 3.365447 2.256246 2.333650 6.059864 26 H 2.891678 3.750459 3.380674 2.717906 5.474566 27 C 3.676871 4.528928 3.724588 4.006728 5.097790 28 H 4.432968 5.272794 4.622496 4.608389 5.351172 29 H 4.088224 5.019413 3.881659 4.376531 6.009053 30 C 3.704777 3.679382 4.513251 4.147010 2.415893 31 H 4.043245 3.734799 4.894035 4.509015 2.356507 32 H 4.490719 4.560464 5.334440 4.762096 2.866620 33 C 2.445134 2.617062 3.356877 2.713617 3.716620 34 H 2.964286 3.345658 3.859919 2.893239 4.428816 35 H 2.357706 2.179221 3.384396 2.507663 4.184058 36 C 5.177508 5.843920 4.916525 5.819724 5.260650 37 H 5.836141 6.594616 5.605772 6.344918 5.961844 38 H 4.883847 5.582803 4.424360 5.535487 5.829386 39 H 5.825877 6.362239 5.570655 6.570539 5.076958 21 22 23 24 25 21 H 0.000000 22 H 1.719033 0.000000 23 H 1.721208 1.723667 0.000000 24 C 5.592634 5.451587 5.733828 0.000000 25 H 6.442989 6.271224 6.702777 1.055643 0.000000 26 H 6.041048 5.783402 5.886033 1.055122 1.695100 27 C 5.312897 5.629687 5.638226 1.477354 2.065808 28 H 5.623660 5.992031 5.709182 2.073773 2.748683 29 H 6.122933 6.522032 6.603663 2.060819 2.128861 30 C 3.326712 2.570157 2.702899 3.476758 4.412280 31 H 3.360902 2.103383 2.603434 4.340292 5.189324 32 H 3.793545 3.205305 2.771711 3.882107 4.879171 33 C 4.508486 3.733516 4.155842 2.449113 3.238758 34 H 5.236890 4.580357 4.696376 2.367799 3.175062 35 H 5.035193 3.938388 4.623212 3.195937 3.772914 36 C 4.995910 5.909951 5.914464 3.618982 3.963461 37 H 5.734947 6.695355 6.492334 3.954248 4.275412 38 H 5.584802 6.339165 6.588635 3.599309 3.670376 39 H 4.612499 5.760126 5.736119 4.487636 4.894610 26 27 28 29 30 26 H 0.000000 27 C 2.075900 0.000000 28 H 2.159305 1.057185 0.000000 29 H 2.714056 1.054566 1.691344 0.000000 30 C 3.478526 3.940218 4.103548 4.952642 0.000000 31 H 4.360761 4.918710 5.147475 5.900821 1.058078 32 H 3.633599 4.226505 4.120576 5.276785 1.055585 33 C 2.394022 3.401722 3.700986 4.310187 1.477278 34 H 1.862204 3.335355 3.374301 4.239419 2.068491 35 H 3.111291 4.333392 4.690472 5.163576 2.065268 36 C 4.404731 2.358484 2.892957 2.237678 5.178433 37 H 4.576867 2.524603 2.725759 2.234595 5.739187 38 H 4.510098 2.585631 3.349021 2.151648 5.609778 39 H 5.279962 3.291160 3.768453 3.284201 5.477662 31 32 33 34 35 31 H 0.000000 32 H 1.691558 0.000000 33 C 2.071846 2.072083 0.000000 34 H 2.779622 2.151725 1.056202 0.000000 35 H 2.145224 2.679217 1.055906 1.694827 0.000000 36 C 6.033329 5.588579 5.103369 5.350913 6.011887 37 H 6.673758 5.989080 5.638734 5.704206 6.603166 38 H 6.412498 6.141241 5.310914 5.610434 6.117663 39 H 6.242638 5.911993 5.637299 5.997638 6.525189 36 37 38 39 36 C 0.000000 37 H 1.055537 0.000000 38 H 1.052886 1.723566 0.000000 39 H 1.053003 1.726520 1.720663 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 -0.019190 0.053095 -0.549889 2 16 0 1.466902 1.702654 -0.089122 3 16 0 1.457604 -1.641289 -0.370108 4 16 0 3.496211 0.959161 -0.263535 5 16 0 3.448301 -0.960088 0.103674 6 7 0 -1.787349 1.453000 -0.202968 7 7 0 -1.767004 -1.440781 -0.475956 8 8 0 -0.322683 0.222683 -2.208600 9 7 0 -0.533203 -0.143680 1.871305 10 6 0 -1.910237 1.899057 1.202904 11 1 0 -1.388950 2.815242 1.290311 12 1 0 -2.931147 2.111033 1.383153 13 6 0 -1.432843 0.972530 2.260469 14 1 0 -2.273474 0.555071 2.745408 15 1 0 -0.925388 1.544919 2.989119 16 6 0 -1.573556 -2.503293 -1.476543 17 1 0 -0.766404 -3.114711 -1.188271 18 1 0 -1.368782 -2.064187 -2.411746 19 1 0 -2.449322 -3.090192 -1.548207 20 6 0 0.675469 -0.116265 2.728798 21 1 0 1.244403 0.738295 2.498806 22 1 0 1.250344 -0.979895 2.552317 23 1 0 0.386555 -0.083352 3.744419 24 6 0 -3.014438 -0.693396 -0.831373 25 1 0 -3.221166 -0.907850 -1.844119 26 1 0 -3.799404 -1.111670 -0.263783 27 6 0 -3.027076 0.773967 -0.660319 28 1 0 -3.795091 1.028905 0.019976 29 1 0 -3.293257 1.204037 -1.585682 30 6 0 -1.228742 -1.442236 2.056251 31 1 0 -0.504426 -2.130232 2.404902 32 1 0 -1.923739 -1.319997 2.841297 33 6 0 -1.924337 -2.041163 0.898760 34 1 0 -2.960142 -2.055217 1.104852 35 1 0 -1.617078 -3.048057 0.816951 36 6 0 -1.670290 2.657792 -1.075996 37 1 0 -2.553968 3.230263 -1.001493 38 1 0 -1.534336 2.343985 -2.071793 39 1 0 -0.842878 3.233382 -0.771201 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4124322 0.2459072 0.2283027 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2443.2949484524 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53389 LenP2D= 107434. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 2.75D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999991 -0.002785 -0.003086 -0.000170 Ang= -0.48 deg. ExpMin= 3.30D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 19233072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2175. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1862 1762. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2335 1991. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.02001 SCF Done: E(RMN15L) = -2255.39409029 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0229 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53389 LenP2D= 107434. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.001557283 -0.001548172 0.012038722 2 16 -0.000219263 0.004994447 -0.004686185 3 16 -0.000901259 -0.004129899 -0.001136395 4 16 0.001361965 0.013497159 0.021742809 5 16 -0.012784026 -0.014579820 -0.018333047 6 7 -0.001602551 -0.005753906 0.004520942 7 7 -0.012953479 0.024062545 -0.004178477 8 8 0.004396778 -0.001386693 -0.002951726 9 7 0.015195877 -0.007854648 0.013567858 10 6 0.007472966 -0.013767493 0.021927401 11 1 -0.011909533 0.018168342 0.023791508 12 1 0.022457226 0.019233350 -0.014910095 13 6 -0.008717973 -0.025919440 -0.001029423 14 1 0.010485581 0.001098648 -0.031866025 15 1 -0.022594790 0.023152597 0.001181651 16 6 -0.004891449 0.020720211 -0.007945368 17 1 -0.028291212 -0.017871348 -0.002040638 18 1 0.011888627 -0.001934235 0.031054053 19 1 0.023540163 -0.012418960 -0.024147693 20 6 0.028385630 -0.003253197 -0.002222305 21 1 -0.008347136 0.016743236 0.028231322 22 1 -0.014326602 -0.030763519 0.002113828 23 1 -0.011512404 0.017268687 -0.029336466 24 6 -0.023860200 -0.023442381 0.001472079 25 1 0.020075890 -0.020335473 0.016122878 26 1 0.012894134 -0.000619896 -0.031073207 27 6 -0.019463785 0.012712382 0.005052363 28 1 0.010439524 0.022945238 -0.021507681 29 1 0.023115355 0.000044165 0.022121100 30 6 -0.022428388 0.017544038 0.024825007 31 1 -0.025507480 -0.017448984 -0.002848677 32 1 0.002372146 0.017716802 -0.029940785 33 6 0.025674976 -0.010144675 0.027753697 34 1 0.023383039 0.005648811 -0.022229817 35 1 -0.009291922 -0.029934910 -0.008772287 36 6 -0.015613197 -0.008433911 -0.022650753 37 1 0.024269234 0.025636452 -0.008046921 38 1 0.012225662 -0.024166316 0.018189255 39 1 -0.025975405 0.014520769 0.016147497 ------------------------------------------------------------------- Cartesian Forces: Max 0.031866025 RMS 0.017244062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042037088 RMS 0.011103090 Search for a local minimum. Step number 3 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00572 0.00663 0.00835 0.01078 Eigenvalues --- 0.01124 0.01210 0.01392 0.01485 0.01789 Eigenvalues --- 0.01873 0.01933 0.02325 0.02940 0.03267 Eigenvalues --- 0.03366 0.04100 0.04271 0.04415 0.04447 Eigenvalues --- 0.04578 0.04954 0.05544 0.05581 0.05812 Eigenvalues --- 0.05853 0.06001 0.06006 0.06083 0.06112 Eigenvalues --- 0.06246 0.06291 0.06454 0.06750 0.07046 Eigenvalues --- 0.07419 0.07571 0.07606 0.07980 0.08798 Eigenvalues --- 0.09047 0.09775 0.09829 0.09867 0.10024 Eigenvalues --- 0.10169 0.10253 0.10412 0.10658 0.10684 Eigenvalues --- 0.10824 0.11487 0.11944 0.13368 0.13479 Eigenvalues --- 0.13701 0.14481 0.15601 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.17364 0.18105 0.18388 Eigenvalues --- 0.18793 0.19923 0.20557 0.21488 0.22178 Eigenvalues --- 0.24463 0.31986 0.32267 0.34228 0.34839 Eigenvalues --- 0.36156 0.36381 0.36787 0.38208 0.38741 Eigenvalues --- 0.44258 0.48652 0.49463 0.50112 0.51661 Eigenvalues --- 0.52726 0.52829 0.53224 0.53298 0.53355 Eigenvalues --- 0.53421 0.53497 0.53631 0.53762 0.53907 Eigenvalues --- 0.53991 0.54109 0.54620 0.54906 0.55028 Eigenvalues --- 0.55092 0.55139 0.55489 0.55620 0.55825 Eigenvalues --- 0.55902 RFO step: Lambda=-2.71403337D-02 EMin= 2.76294552D-03 Quartic linear search produced a step of 0.79166. Iteration 1 RMS(Cart)= 0.14384222 RMS(Int)= 0.00554619 Iteration 2 RMS(Cart)= 0.01110205 RMS(Int)= 0.00089641 Iteration 3 RMS(Cart)= 0.00008277 RMS(Int)= 0.00089481 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00089481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28506 0.00260 0.00689 0.01087 0.01815 4.30321 R2 4.26098 0.00618 0.01157 0.02955 0.04137 4.30235 R3 4.31192 0.00782 0.01966 0.03253 0.05288 4.36480 R4 4.34719 0.01067 0.02560 0.03505 0.06015 4.40734 R5 3.20262 0.00167 0.01866 -0.01493 0.00373 3.20635 R6 4.09740 0.00689 0.01133 0.02475 0.03606 4.13346 R7 4.07558 0.00649 0.01107 0.02281 0.03365 4.10923 R8 3.69375 0.02563 0.03565 0.03994 0.07515 3.76890 R9 2.79689 0.00689 0.03398 -0.01214 0.02244 2.81933 R10 2.80749 0.01625 0.04174 0.01868 0.05998 2.86746 R11 2.82032 0.00450 0.01467 0.00028 0.01495 2.83527 R12 2.78216 0.01097 0.02580 0.01035 0.03614 2.81830 R13 2.82891 0.00613 0.01662 0.00914 0.02637 2.85528 R14 2.85033 -0.00029 0.01745 -0.02602 -0.00896 2.84137 R15 2.80720 0.01133 0.03489 0.00358 0.03738 2.84458 R16 2.80096 0.00573 0.01740 0.00150 0.01889 2.81986 R17 2.80561 0.00599 0.01639 0.00834 0.02505 2.83065 R18 1.99880 0.03182 0.08665 0.00120 0.08785 2.08665 R19 1.99961 0.03276 0.08449 0.00624 0.09073 2.09034 R20 2.80597 0.03656 0.11470 -0.00593 0.10850 2.91447 R21 1.99641 0.03351 0.08620 0.00594 0.09214 2.08855 R22 1.99639 0.03233 0.08573 0.00329 0.08902 2.08540 R23 1.98954 0.03352 0.09324 -0.00256 0.09068 2.08022 R24 1.99037 0.03328 0.09137 -0.00103 0.09034 2.08071 R25 1.99682 0.03593 0.09490 0.00273 0.09763 2.09445 R26 1.98813 0.03387 0.08970 0.00209 0.09179 2.07992 R27 1.98869 0.03392 0.09419 -0.00262 0.09157 2.08026 R28 1.99636 0.03589 0.09415 0.00346 0.09761 2.09397 R29 1.99488 0.03268 0.08810 0.00147 0.08956 2.08444 R30 1.99389 0.03333 0.08806 0.00312 0.09118 2.08507 R31 2.79179 0.04204 0.11741 0.00971 0.12728 2.91908 R32 1.99779 0.03302 0.08678 0.00413 0.09091 2.08870 R33 1.99284 0.03199 0.08506 0.00273 0.08779 2.08063 R34 1.99948 0.03087 0.08469 0.00078 0.08547 2.08495 R35 1.99477 0.03463 0.08760 0.00720 0.09480 2.08957 R36 2.79165 0.04118 0.13101 -0.01571 0.11552 2.90717 R37 1.99593 0.03252 0.08632 0.00313 0.08945 2.08538 R38 1.99537 0.03255 0.08729 0.00204 0.08933 2.08470 R39 1.99468 0.03618 0.09588 0.00205 0.09793 2.09261 R40 1.98967 0.03261 0.08976 -0.00110 0.08865 2.07832 R41 1.98989 0.03385 0.09459 -0.00314 0.09146 2.08134 A1 1.67218 0.00376 0.01182 -0.01542 -0.00488 1.66731 A2 1.60145 -0.00488 -0.01447 0.01258 -0.00184 1.59961 A3 2.87174 0.00262 0.00696 -0.01236 -0.00539 2.86635 A4 1.81671 0.00181 0.00121 0.03225 0.03335 1.85006 A5 2.84533 0.00113 0.00413 -0.02579 -0.02171 2.82362 A6 1.57787 -0.00584 -0.01604 0.00458 -0.01080 1.56706 A7 1.84473 0.00196 0.00174 0.02450 0.02625 1.87097 A8 1.37430 0.00748 0.02057 -0.01272 0.00808 1.38238 A9 1.51942 -0.00290 -0.00498 -0.00078 -0.00551 1.51391 A10 1.53116 -0.00361 -0.00627 -0.01611 -0.02234 1.50882 A11 1.92579 -0.00051 -0.00667 0.00549 -0.00245 1.92334 A12 1.96568 -0.00104 -0.00771 0.00457 -0.00506 1.96062 A13 1.87406 -0.00231 -0.00050 -0.02683 -0.02997 1.84409 A14 1.86658 -0.00201 -0.00008 -0.02456 -0.02774 1.83884 A15 1.97541 -0.00105 0.00267 -0.04091 -0.03811 1.93729 A16 1.89591 -0.00088 -0.00246 0.01424 0.01141 1.90732 A17 1.92362 0.00126 -0.00150 0.00079 -0.00292 1.92070 A18 1.94001 0.00462 0.00585 0.03804 0.04475 1.98475 A19 1.89533 -0.00506 -0.00887 -0.03666 -0.04770 1.84763 A20 1.82796 0.00134 0.00447 0.03005 0.03551 1.86346 A21 1.92515 0.00177 0.00007 0.00143 0.00143 1.92658 A22 1.87682 0.00050 0.00206 0.01296 0.01371 1.89053 A23 1.94661 0.00065 0.00503 -0.01404 -0.01152 1.93509 A24 1.88435 -0.00309 -0.00529 -0.02100 -0.02521 1.85915 A25 1.92396 -0.00663 -0.01131 -0.04925 -0.06050 1.86346 A26 1.90519 0.00695 0.00971 0.07238 0.08224 1.98743 A27 1.90540 -0.00189 -0.00226 -0.01143 -0.01229 1.89310 A28 1.91862 0.00730 0.02321 0.02125 0.04360 1.96223 A29 1.90301 -0.00739 -0.01878 -0.02918 -0.04828 1.85473 A30 1.87405 -0.00200 -0.00818 -0.01402 -0.02466 1.84939 A31 1.87789 0.00279 -0.00416 0.04883 0.04521 1.92310 A32 2.05080 -0.00433 0.00387 -0.06580 -0.05918 1.99163 A33 1.86283 -0.00094 -0.00121 0.00027 -0.00053 1.86229 A34 1.89988 0.00210 0.00685 0.00538 0.00973 1.90961 A35 1.89006 0.00256 0.00231 0.03038 0.03203 1.92209 A36 2.06802 -0.00711 -0.01505 -0.04830 -0.06296 2.00505 A37 1.88097 0.00184 0.00337 0.02569 0.02898 1.90996 A38 1.87224 0.00267 -0.00057 0.01434 0.01151 1.88375 A39 1.89407 0.00651 0.01144 0.04717 0.06001 1.95408 A40 1.88346 -0.00221 0.00656 -0.03923 -0.03475 1.84871 A41 1.85429 -0.00135 -0.00538 0.00449 -0.00048 1.85381 A42 1.91109 -0.00034 -0.00171 -0.00072 -0.00246 1.90863 A43 1.90511 -0.00159 -0.00353 -0.00734 -0.01089 1.89422 A44 1.91563 0.00097 0.00279 0.00432 0.00712 1.92274 A45 1.91365 0.00037 0.00114 -0.00174 -0.00066 1.91299 A46 1.90860 -0.00011 0.00016 -0.00035 -0.00019 1.90841 A47 1.90972 0.00071 0.00117 0.00584 0.00703 1.91675 A48 1.90660 -0.00035 -0.00149 -0.00113 -0.00265 1.90395 A49 1.91055 -0.00058 -0.00196 -0.00254 -0.00452 1.90603 A50 1.91107 0.00084 -0.00026 0.00938 0.00911 1.92018 A51 1.91189 -0.00051 0.00048 -0.00942 -0.00898 1.90291 A52 1.91002 0.00045 0.00196 0.00322 0.00517 1.91518 A53 1.91366 0.00015 0.00127 0.00049 0.00176 1.91541 A54 1.86454 -0.00084 -0.00527 -0.00660 -0.01246 1.85207 A55 1.86952 0.00110 -0.00267 0.02194 0.01895 1.88847 A56 2.06635 -0.00245 -0.00834 -0.00520 -0.01224 2.05411 A57 1.86487 -0.00108 -0.00361 -0.00494 -0.00834 1.85653 A58 1.88723 0.00058 0.00631 -0.00794 -0.00266 1.88457 A59 1.90191 0.00267 0.01344 0.00240 0.01573 1.91764 A60 2.07427 -0.00405 -0.01138 -0.00452 -0.01613 2.05814 A61 1.87329 0.00245 0.00148 0.02309 0.02456 1.89785 A62 1.86958 -0.00054 -0.00227 -0.01207 -0.01463 1.85495 A63 1.89678 0.00321 0.01272 0.00787 0.02098 1.91776 A64 1.88139 0.00016 0.00381 -0.01361 -0.01069 1.87070 A65 1.85766 -0.00110 -0.00419 -0.00079 -0.00480 1.85286 A66 1.86405 0.00087 -0.00494 0.01601 0.00884 1.87289 A67 1.87529 0.00053 -0.00166 0.02891 0.02692 1.90221 A68 2.06871 -0.00244 -0.01056 -0.03707 -0.04437 2.02434 A69 1.85558 -0.00061 -0.00485 0.00614 0.00144 1.85702 A70 1.89325 -0.00087 0.01183 -0.02024 -0.00950 1.88375 A71 1.89616 0.00261 0.01016 0.01047 0.01984 1.91600 A72 2.09859 -0.00872 -0.00110 -0.09934 -0.09882 1.99977 A73 1.86025 0.00500 -0.00414 0.06962 0.06602 1.92627 A74 1.85313 -0.00012 -0.00864 0.00807 -0.00413 1.84901 A75 1.89049 0.00491 0.01085 0.04445 0.05746 1.94795 A76 1.88630 0.00136 0.00550 -0.01031 -0.00939 1.87691 A77 1.86273 -0.00210 -0.00313 -0.00500 -0.00810 1.85463 A78 1.90802 0.00019 -0.00101 0.00378 0.00277 1.91079 A79 1.89946 -0.00127 -0.00395 -0.00275 -0.00672 1.89274 A80 1.91089 -0.00041 -0.00162 -0.00206 -0.00370 1.90719 A81 1.91400 0.00111 0.00329 0.00692 0.01021 1.92420 A82 1.91871 -0.00015 0.00124 -0.00509 -0.00384 1.91487 A83 1.91263 0.00052 0.00201 -0.00077 0.00120 1.91383 D1 0.26845 0.00198 0.00172 0.01784 0.01975 0.28819 D2 -3.13872 0.00265 0.00493 -0.01227 -0.00727 3.13719 D3 2.24473 -0.00267 -0.00537 -0.04527 -0.05049 2.19424 D4 -1.61322 -0.00153 -0.00377 -0.00931 -0.01291 -1.62613 D5 -0.00779 0.00154 0.00270 0.05766 0.06080 0.05301 D6 -2.03286 0.00438 0.00734 0.11063 0.11801 -1.91485 D7 -2.90189 -0.00037 -0.00293 0.07581 0.07286 -2.82903 D8 1.84968 0.00503 0.00805 0.09136 0.09971 1.94940 D9 -1.15645 0.00398 0.00291 0.06131 0.06465 -1.09180 D10 2.96321 -0.00060 -0.00465 0.03005 0.02542 2.98862 D11 0.96981 -0.00238 -0.00781 -0.01412 -0.02214 0.94767 D12 0.87808 0.00226 0.00173 0.00569 0.00797 0.88605 D13 -1.28545 -0.00232 -0.00584 -0.02557 -0.03126 -1.31671 D14 3.00434 -0.00410 -0.00900 -0.06975 -0.07882 2.92552 D15 1.77062 0.00545 0.00751 0.04532 0.05335 1.82396 D16 -0.39291 0.00087 -0.00005 0.01405 0.01411 -0.37880 D17 -2.38631 -0.00091 -0.00321 -0.03012 -0.03344 -2.41975 D18 -2.97199 0.00200 0.00127 0.02960 0.03125 -2.94074 D19 1.14767 -0.00258 -0.00629 -0.00166 -0.00798 1.13968 D20 -0.84573 -0.00436 -0.00945 -0.04583 -0.05554 -0.90127 D21 -2.89662 0.00232 0.00493 0.01893 0.02398 -2.87264 D22 1.33575 0.00476 0.01003 0.03579 0.04550 1.38125 D23 -0.75251 -0.00445 -0.00599 -0.05286 -0.05881 -0.81132 D24 -0.90860 -0.00121 0.00113 -0.04580 -0.04491 -0.95350 D25 -2.95941 0.00122 0.00623 -0.02894 -0.02339 -2.98279 D26 1.23552 -0.00799 -0.00979 -0.11760 -0.12770 1.10782 D27 2.46234 -0.00149 -0.00098 -0.01862 -0.01941 2.44293 D28 0.41153 0.00095 0.00412 -0.00176 0.00211 0.41364 D29 -1.67673 -0.00827 -0.01190 -0.09041 -0.10221 -1.77893 D30 0.93607 0.00099 0.00334 -0.02140 -0.01776 0.91831 D31 -1.11474 0.00343 0.00844 -0.00454 0.00376 -1.11098 D32 3.08019 -0.00579 -0.00758 -0.09320 -0.10055 2.97963 D33 -0.47455 -0.00306 -0.00357 -0.09144 -0.09467 -0.56922 D34 -0.27862 -0.00326 -0.00548 -0.11835 -0.12345 -0.40208 D35 0.44261 0.00385 0.00760 0.11717 0.12349 0.56609 D36 1.62157 -0.00175 -0.00015 -0.05972 -0.05864 1.56293 D37 -2.66211 -0.00246 -0.00773 -0.04243 -0.04990 -2.71202 D38 -0.52524 0.00018 -0.00532 -0.00854 -0.01407 -0.53930 D39 -2.52242 -0.00018 0.00294 -0.04228 -0.03872 -2.56114 D40 -0.52291 -0.00089 -0.00464 -0.02499 -0.02998 -0.55290 D41 1.61396 0.00175 -0.00223 0.00890 0.00585 1.61982 D42 -0.52047 0.00102 0.00643 -0.00652 -0.00039 -0.52086 D43 1.47903 0.00031 -0.00115 0.01077 0.00835 1.48738 D44 -2.66727 0.00295 0.00126 0.04466 0.04419 -2.62309 D45 0.32069 -0.00293 -0.00508 -0.02365 -0.02855 0.29214 D46 2.47972 0.00056 0.00515 0.00380 0.00954 2.48926 D47 -1.81431 0.00020 -0.00005 0.00811 0.00846 -1.80585 D48 -1.86377 -0.00414 -0.01072 -0.00777 -0.01940 -1.88317 D49 0.29525 -0.00064 -0.00049 0.01968 0.01870 0.31395 D50 2.28441 -0.00101 -0.00569 0.02399 0.01762 2.30203 D51 2.37591 -0.00120 -0.00566 -0.00037 -0.00693 2.36898 D52 -1.74825 0.00229 0.00457 0.02709 0.03116 -1.71708 D53 0.24091 0.00193 -0.00063 0.03140 0.03008 0.27099 D54 3.00990 0.00197 0.00155 0.04914 0.05025 3.06015 D55 0.91975 0.00127 0.00053 0.04014 0.04024 0.96000 D56 -1.17044 0.00165 0.00145 0.04397 0.04497 -1.12547 D57 -1.10024 -0.00195 -0.00218 -0.02651 -0.02812 -1.12836 D58 3.09279 -0.00264 -0.00320 -0.03551 -0.03812 3.05468 D59 1.00260 -0.00226 -0.00228 -0.03168 -0.03339 0.96921 D60 0.97369 0.00167 0.00271 0.01576 0.01834 0.99203 D61 -1.11646 0.00097 0.00169 0.00676 0.00834 -1.10812 D62 3.07654 0.00135 0.00261 0.01059 0.01306 3.08960 D63 1.20967 -0.00131 -0.00150 -0.02797 -0.02927 1.18040 D64 -0.88532 -0.00058 0.00032 -0.02093 -0.02045 -0.90577 D65 -2.97826 -0.00106 -0.00064 -0.02619 -0.02664 -3.00490 D66 -3.02735 -0.00152 -0.00207 -0.02385 -0.02666 -3.05402 D67 1.16084 -0.00080 -0.00025 -0.01681 -0.01784 1.14299 D68 -0.93210 -0.00128 -0.00121 -0.02206 -0.02403 -0.95613 D69 -0.94764 0.00121 -0.00010 0.02280 0.02329 -0.92435 D70 -3.04263 0.00194 0.00172 0.02984 0.03211 -3.01052 D71 1.14761 0.00146 0.00076 0.02458 0.02592 1.17354 D72 1.74996 -0.00114 -0.00049 -0.03156 -0.03241 1.71755 D73 -2.53997 -0.00225 -0.00844 -0.03004 -0.03915 -2.57912 D74 -0.38306 0.00050 0.00138 -0.01186 -0.01059 -0.39365 D75 -0.32719 -0.00183 0.00116 -0.02896 -0.02777 -0.35495 D76 1.66607 -0.00295 -0.00680 -0.02744 -0.03451 1.63156 D77 -2.46021 -0.00020 0.00302 -0.00926 -0.00595 -2.46616 D78 -2.41878 0.00397 0.01226 0.00116 0.01465 -2.40413 D79 -0.42553 0.00286 0.00430 0.00268 0.00791 -0.41762 D80 1.73138 0.00561 0.01412 0.02086 0.03647 1.76785 D81 0.23947 -0.00097 0.00167 -0.00775 -0.00670 0.23277 D82 2.39645 0.00379 0.01205 0.04194 0.05285 2.44930 D83 -1.90544 0.00359 0.00262 0.07097 0.07215 -1.83329 D84 2.38427 -0.00294 -0.00275 -0.05055 -0.05220 2.33207 D85 -1.74194 0.00182 0.00764 -0.00085 0.00734 -1.73459 D86 0.23936 0.00161 -0.00179 0.02817 0.02664 0.26600 D87 -1.83193 -0.00643 -0.00996 -0.06150 -0.07250 -1.90443 D88 0.32505 -0.00167 0.00043 -0.01181 -0.01296 0.31209 D89 2.30635 -0.00187 -0.00900 0.01722 0.00634 2.31269 D90 2.22631 -0.00361 0.00291 -0.11763 -0.11527 2.11103 D91 -1.89952 0.00154 0.01025 -0.06727 -0.05739 -1.95691 D92 0.09072 0.00218 0.00538 -0.04263 -0.03744 0.05328 D93 -1.97016 -0.00939 -0.00733 -0.14750 -0.15619 -2.12635 D94 0.18719 -0.00424 0.00001 -0.09714 -0.09830 0.08889 D95 2.17744 -0.00360 -0.00486 -0.07250 -0.07836 2.09908 D96 -1.18717 0.00242 0.00883 0.04343 0.05230 -1.13487 D97 3.00259 0.00361 0.01035 0.05716 0.06753 3.07012 D98 0.90427 0.00327 0.01016 0.05235 0.06256 0.96683 D99 2.99967 -0.00089 -0.00682 0.04199 0.03515 3.03482 D100 0.90624 0.00030 -0.00529 0.05573 0.05038 0.95662 D101 -1.19207 -0.00004 -0.00548 0.05092 0.04541 -1.14667 D102 -2.49499 0.00200 0.00317 0.01171 0.01513 -2.47986 D103 -0.50992 0.00196 -0.00559 0.03991 0.03428 -0.47564 D104 1.64587 0.00416 -0.00102 0.05166 0.05073 1.69660 D105 -0.40682 -0.00044 0.00325 -0.00735 -0.00454 -0.41136 D106 1.57825 -0.00048 -0.00550 0.02085 0.01461 1.59286 D107 -2.54914 0.00173 -0.00094 0.03260 0.03106 -2.51808 D108 0.29526 0.00058 0.00626 0.00000 0.00439 0.29965 D109 -1.85559 -0.00222 0.00295 -0.03952 -0.03729 -1.89287 D110 2.42520 -0.00282 0.00017 -0.04854 -0.04813 2.37707 D111 -1.83834 0.00469 0.00875 0.06256 0.06974 -1.76860 D112 2.29400 0.00189 0.00544 0.02303 0.02807 2.32207 D113 0.29160 0.00129 0.00267 0.01401 0.01723 0.30883 D114 2.42589 0.00331 0.00536 0.04305 0.04700 2.47290 D115 0.27504 0.00051 0.00205 0.00352 0.00533 0.28037 D116 -1.72736 -0.00009 -0.00073 -0.00550 -0.00551 -1.73287 D117 0.04747 0.00176 0.00257 0.02479 0.02714 0.07462 D118 -2.09996 -0.00133 -0.00207 -0.01036 -0.01280 -2.11276 D119 2.17657 -0.00175 -0.00553 -0.00635 -0.01218 2.16440 D120 -2.07406 0.00416 0.01035 0.04401 0.05441 -2.01965 D121 2.06169 0.00107 0.00570 0.00886 0.01446 2.07615 D122 0.05504 0.00065 0.00224 0.01288 0.01509 0.07013 D123 2.18821 0.00371 0.00431 0.05287 0.05740 2.24561 D124 0.04077 0.00062 -0.00033 0.01772 0.01745 0.05822 D125 -1.96588 0.00020 -0.00379 0.02174 0.01808 -1.94780 D126 0.14482 0.00479 0.00534 0.06734 0.07130 0.21613 D127 -1.99762 0.00009 0.00214 0.00668 0.00839 -1.98923 D128 2.27364 -0.00070 -0.00250 -0.00509 -0.00729 2.26636 D129 -1.98282 0.00614 0.00963 0.08997 0.09807 -1.88475 D130 2.15792 0.00144 0.00643 0.02931 0.03516 2.19308 D131 0.14600 0.00065 0.00179 0.01754 0.01948 0.16548 D132 2.29024 0.00594 0.00399 0.08793 0.09101 2.38125 D133 0.14780 0.00124 0.00080 0.02727 0.02809 0.17589 D134 -1.86413 0.00045 -0.00385 0.01550 0.01242 -1.85171 Item Value Threshold Converged? Maximum Force 0.042037 0.000450 NO RMS Force 0.011103 0.000300 NO Maximum Displacement 0.840947 0.001800 NO RMS Displacement 0.149514 0.001200 NO Predicted change in Energy=-4.148214D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.212061 0.391990 18.546329 2 16 0 3.834095 1.737248 19.761626 3 16 0 3.675205 -1.254855 18.215640 4 16 0 2.102982 0.602984 20.469519 5 16 0 1.732860 -0.753167 19.054752 6 7 0 6.680216 2.132641 18.159526 7 7 0 6.543346 -0.524828 16.865084 8 8 0 6.363039 -0.207961 19.639119 9 7 0 4.418623 1.343592 16.681347 10 6 0 6.023494 3.223059 17.381358 11 1 0 5.574934 3.901420 18.128283 12 1 0 6.782975 3.811454 16.833116 13 6 0 4.929258 2.733568 16.410972 14 1 0 5.248787 2.809107 15.355653 15 1 0 4.084985 3.434473 16.528248 16 6 0 6.821247 -1.962425 17.148456 17 1 0 5.887431 -2.538703 17.060916 18 1 0 7.213199 -2.047562 18.173865 19 1 0 7.565107 -2.357048 16.427795 20 6 0 2.949833 1.420299 16.933222 21 1 0 2.772360 1.992738 17.856390 22 1 0 2.550431 0.402318 17.059758 23 1 0 2.444411 1.917565 16.081682 24 6 0 7.878848 0.181723 16.878487 25 1 0 8.565693 -0.472442 17.441520 26 1 0 8.260709 0.216588 15.843886 27 6 0 7.939129 1.590953 17.508218 28 1 0 8.294447 2.322297 16.759515 29 1 0 8.706847 1.562220 18.296907 30 6 0 4.595849 0.431120 15.506721 31 1 0 3.705484 -0.218665 15.458547 32 1 0 4.593202 1.033578 14.579509 33 6 0 5.840562 -0.472471 15.536876 34 1 0 6.552645 -0.210234 14.735652 35 1 0 5.507932 -1.503608 15.329254 36 6 0 7.098077 2.751831 19.460707 37 1 0 7.864556 3.528197 19.270924 38 1 0 7.508422 1.961592 20.106231 39 1 0 6.220020 3.207214 19.945190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.277160 0.000000 3 S 2.276703 3.371647 0.000000 4 S 3.661906 2.187332 3.317141 0.000000 5 S 3.697934 3.334221 2.174513 1.994418 0.000000 6 N 2.309755 3.289904 4.528617 5.350420 5.797039 7 N 2.332264 4.565849 3.253179 5.829300 5.290327 8 O 1.696727 3.192868 3.216634 4.415347 4.698648 9 N 2.239029 3.159867 3.107837 4.501216 4.152442 10 C 3.167102 3.559042 5.124666 5.636661 6.084419 11 H 3.552822 3.222107 5.495796 5.330621 6.106149 12 H 4.134684 4.644824 6.102221 6.739440 7.160663 13 C 3.181622 3.663184 4.553789 5.385075 5.418843 14 H 4.003026 4.750035 5.212626 6.396460 6.223735 15 H 3.820949 3.660362 5.000501 5.242069 5.426974 16 C 3.175972 5.425801 3.396633 6.314492 5.566683 17 H 3.354331 5.458368 2.806349 5.984215 4.942063 18 H 3.177215 5.316401 3.625953 6.197559 5.699609 19 H 4.193115 6.465148 4.420696 7.411622 6.594577 20 C 2.962636 2.980310 3.054047 3.727004 3.271982 21 H 2.998425 2.196015 3.389845 3.034457 3.171218 22 H 3.048651 3.275656 2.312444 3.444844 2.446133 23 H 4.007711 3.937731 4.016575 4.593236 4.059342 24 C 3.152406 5.205015 4.639219 6.814221 6.586602 25 H 3.635202 5.714336 5.012814 7.217476 7.026303 26 H 4.077771 6.103769 5.368166 7.711251 7.339135 27 C 3.154694 4.685142 5.174951 6.618611 6.812081 28 H 4.052147 5.408298 6.021106 7.419866 7.601383 29 H 3.693938 5.091144 5.767143 7.017935 7.387276 30 C 3.101687 4.515580 3.320894 5.556374 4.710389 31 H 3.489566 4.728491 2.945533 5.324750 4.136379 32 H 4.065744 5.284480 4.393300 6.409276 5.603732 33 C 3.193605 5.172744 3.532234 6.281487 5.415484 34 H 4.084249 6.036854 4.634782 7.303291 6.494592 35 H 3.745718 5.740280 3.428118 6.515654 5.356648 36 C 3.156263 3.431255 5.414775 5.530481 6.421477 37 H 4.170919 4.437668 6.445298 6.571852 7.481611 38 H 3.189078 3.697264 5.349151 5.585390 6.467816 39 H 3.301254 2.808404 5.420100 4.899687 6.050794 6 7 8 9 10 6 N 0.000000 7 N 2.959131 0.000000 8 O 2.787152 2.797889 0.000000 9 N 2.814679 2.835347 3.864775 0.000000 10 C 1.491925 3.818827 4.121247 2.568661 0.000000 11 H 2.085954 4.703740 4.448680 3.158032 1.104209 12 H 2.142040 4.343016 4.919929 3.421044 1.106160 13 C 2.546451 3.664511 4.596657 1.505285 1.542272 14 H 3.219984 3.881931 5.356523 2.143448 2.207941 15 H 3.330324 4.672585 5.304185 2.122861 2.128452 16 C 4.220393 1.491380 3.080828 4.113458 5.251656 17 H 4.863837 2.127033 3.507947 4.168175 5.772270 18 H 4.214069 2.116680 2.500774 4.640818 5.461036 19 H 4.892774 2.142953 4.046744 4.864091 5.867149 20 C 3.990867 4.086746 4.650063 1.492203 3.591401 21 H 3.922092 4.641245 4.573202 2.124217 3.508449 22 H 4.610709 4.103762 4.643438 2.125872 4.485774 23 H 4.722896 4.835315 5.703408 2.141625 4.025333 24 C 2.623711 1.510947 3.173424 3.655402 3.597908 25 H 3.294998 2.103547 3.122671 4.590646 4.485880 26 H 3.395792 2.131168 4.264409 4.090611 4.050656 27 C 1.517396 2.615026 3.203263 3.624758 2.519826 28 H 2.145167 3.344192 4.292396 3.998248 2.520969 29 H 2.109854 3.329658 3.229320 4.587668 3.285879 30 C 3.778510 2.559634 4.539614 1.497918 3.653403 31 H 4.655423 3.182065 4.953776 2.108187 4.573383 32 H 4.287201 3.384603 5.502126 2.131738 3.832742 33 C 3.790768 1.503590 4.143832 2.574841 4.134310 34 H 4.150693 2.152565 4.907131 3.279352 4.366607 35 H 4.754683 2.094963 4.580922 3.334861 5.178641 36 C 1.500359 4.216809 3.054911 4.109435 2.387568 37 H 2.141364 4.894963 4.043389 4.832480 2.655763 38 H 2.122461 4.197462 2.497410 4.653881 3.349812 39 H 2.134264 4.849714 3.431844 4.167828 2.571402 11 12 13 14 15 11 H 0.000000 12 H 1.773391 0.000000 13 C 2.174842 2.185478 0.000000 14 H 2.997832 2.354002 1.105216 0.000000 15 H 2.235643 2.741206 1.103548 1.766492 0.000000 16 C 6.074376 5.782610 5.116234 5.334256 6.082622 17 H 6.535451 6.417039 5.397904 5.649324 6.261899 18 H 6.170607 6.025842 5.584209 5.948821 6.522767 19 H 6.783869 6.231086 5.732569 5.762290 6.757444 20 C 3.804641 4.518919 2.432189 3.114916 2.347227 21 H 3.401678 4.521045 2.700050 3.612870 2.359141 22 H 4.746902 5.439486 3.393297 3.997216 3.439669 23 H 4.233725 4.793183 2.636049 3.030922 2.278577 24 C 4.550402 3.791826 3.928176 4.017386 5.009635 25 H 5.342935 4.679744 4.956227 5.110897 6.014548 26 H 5.099985 4.010652 4.213708 4.003898 5.315995 27 C 3.363356 2.592890 3.401300 3.654501 4.383302 28 H 3.429709 2.123099 3.408096 3.388784 4.360044 29 H 3.912694 3.301972 4.381665 4.707853 5.291039 30 C 4.458047 4.239045 2.496016 2.470622 3.213196 31 H 5.253326 5.253784 3.334728 3.399967 3.825401 32 H 4.667131 4.194096 2.521339 2.045653 3.133714 33 C 5.090862 4.573882 3.445751 3.339430 4.396484 34 H 5.419554 4.541628 3.756068 3.346770 4.752539 35 H 6.087150 5.668970 4.411195 4.320575 5.277027 36 C 2.327418 2.850671 3.742325 4.502735 4.259582 37 H 2.585980 2.681969 4.174534 4.763263 4.670782 38 H 3.378400 3.829039 4.571977 5.328435 5.166358 39 H 2.049198 3.219787 3.792243 4.708039 4.035531 16 17 18 19 20 16 C 0.000000 17 H 1.100805 0.000000 18 H 1.101063 1.799315 0.000000 19 H 1.108335 1.802342 1.807867 0.000000 20 C 5.145580 4.931479 5.633964 5.985362 0.000000 21 H 5.704206 5.556114 6.012143 6.628117 1.100646 22 H 4.882596 4.448053 5.383730 5.758511 1.100826 23 H 5.945504 5.715909 6.545289 6.679344 1.108082 24 C 2.405987 3.376351 2.662857 2.597483 5.082545 25 H 2.312797 3.404025 2.201494 2.362319 5.948001 26 H 2.919255 3.834742 3.413570 2.729178 5.553465 27 C 3.742404 4.632883 3.769464 4.110221 5.025219 28 H 4.547575 5.432670 4.718597 4.747446 5.422977 29 H 4.159032 5.127802 3.908536 4.489745 5.918023 30 C 3.657423 3.592152 4.484199 4.175972 2.392227 31 H 3.950249 3.565257 4.798112 4.517611 2.330639 32 H 4.532075 4.538017 5.410841 4.872855 2.896580 33 C 2.403933 2.567920 3.364337 2.705443 3.726751 34 H 2.993984 3.357251 3.953911 2.915001 4.524180 35 H 2.290153 2.052826 3.360898 2.483368 4.203073 36 C 5.258075 5.934174 4.970251 5.959641 5.036774 37 H 5.978318 6.752809 5.719868 6.542870 5.836316 38 H 4.961708 5.670468 4.460326 5.673161 5.580476 39 H 5.908330 6.437796 5.633531 6.718804 4.791570 21 22 23 24 25 21 H 0.000000 22 H 1.792571 0.000000 23 H 1.806319 1.806613 0.000000 24 C 5.505660 5.336061 5.760309 0.000000 25 H 6.309670 6.090511 6.710543 1.103038 0.000000 26 H 6.109570 5.841242 6.064585 1.103373 1.766412 27 C 5.194050 5.536428 5.686265 1.544708 2.157459 28 H 5.639608 6.063842 5.903066 2.183789 2.889511 29 H 5.966367 6.385716 6.652187 2.145522 2.211664 30 C 3.359271 2.568363 2.677459 3.566795 4.507719 31 H 3.392738 2.069697 2.557749 4.426456 5.255303 32 H 3.869547 3.274605 2.766814 4.099564 5.122488 33 C 4.568507 3.729529 4.188428 2.526362 3.324757 34 H 5.374257 4.668447 4.818393 2.550331 3.382726 35 H 5.108249 3.920971 4.653573 3.295711 3.856796 36 C 4.675669 5.653835 5.811232 3.725979 4.077616 37 H 5.503544 6.549831 6.491792 4.113738 4.454595 38 H 5.243380 6.024450 6.468627 3.704521 3.760721 39 H 4.210035 5.446011 5.553838 4.616272 5.030945 26 27 28 29 30 26 H 0.000000 27 C 2.182267 0.000000 28 H 2.296416 1.105292 0.000000 29 H 2.833209 1.101021 1.763906 0.000000 30 C 3.686584 4.065553 4.338856 5.095569 0.000000 31 H 4.592167 5.039803 5.404404 6.020089 1.103309 32 H 3.964433 4.481431 4.484689 5.569612 1.105750 33 C 2.534989 3.542300 3.914987 4.469153 1.538407 34 H 2.080347 3.585210 3.680164 4.523794 2.198847 35 H 3.286594 4.498323 4.944478 5.332853 2.146291 36 C 4.567337 2.422235 2.985337 2.314681 5.223108 37 H 4.782078 2.620230 2.818895 2.350155 5.869033 38 H 4.666750 2.659427 3.456653 2.206665 5.655167 39 H 5.470735 3.392119 3.903184 3.406927 5.481299 31 32 33 34 35 31 H 0.000000 32 H 1.768859 0.000000 33 C 2.151537 2.177301 0.000000 34 H 2.937511 2.326126 1.103535 0.000000 35 H 2.217344 2.799315 1.103175 1.765391 0.000000 36 C 6.029164 5.749164 5.232009 5.603345 6.140541 37 H 6.772818 6.239731 5.834810 6.022097 6.812452 38 H 6.388804 6.316990 5.439248 5.871409 6.231299 39 H 6.179765 6.013465 5.754763 6.239300 6.633685 36 37 38 39 36 C 0.000000 37 H 1.107362 0.000000 38 H 1.099801 1.810751 0.000000 39 H 1.101399 1.806146 1.799302 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 -0.086395 0.065331 -0.538781 2 16 0 1.432028 1.715962 -0.144742 3 16 0 1.407537 -1.646460 -0.392782 4 16 0 3.463703 0.956315 -0.426974 5 16 0 3.404051 -0.958847 0.126471 6 7 0 -1.849006 1.484516 -0.076087 7 7 0 -1.840165 -1.461280 -0.356557 8 8 0 -0.523418 0.211932 -2.171693 9 7 0 -0.362407 -0.144023 1.673285 10 6 0 -1.794794 1.961418 1.336523 11 1 0 -1.188090 2.883910 1.322517 12 1 0 -2.805422 2.250796 1.680733 13 6 0 -1.168606 0.950919 2.319063 14 1 0 -1.924622 0.504029 2.990055 15 1 0 -0.491220 1.536114 2.964442 16 6 0 -1.716656 -2.521166 -1.398479 17 1 0 -0.831782 -3.140484 -1.185839 18 1 0 -1.600494 -2.035398 -2.379742 19 1 0 -2.621116 -3.161754 -1.400948 20 6 0 1.031850 -0.078443 2.200939 21 1 0 1.494150 0.867350 1.879729 22 1 0 1.613529 -0.919118 1.792611 23 1 0 1.021551 -0.132914 3.307633 24 6 0 -3.134435 -0.733267 -0.635527 25 1 0 -3.383622 -0.944522 -1.689078 26 1 0 -3.929520 -1.198878 -0.028502 27 6 0 -3.153022 0.798796 -0.439161 28 1 0 -3.918597 1.072484 0.309612 29 1 0 -3.481768 1.244716 -1.390648 30 6 0 -0.876313 -1.509103 2.014188 31 1 0 -0.000088 -2.167335 2.141671 32 1 0 -1.381687 -1.468246 2.996843 33 6 0 -1.808433 -2.157116 0.975956 34 1 0 -2.832050 -2.280076 1.369500 35 1 0 -1.429428 -3.174011 0.777778 36 6 0 -1.755424 2.715713 -0.928420 37 1 0 -2.647741 3.349661 -0.760699 38 1 0 -1.701151 2.406048 -1.982329 39 1 0 -0.845945 3.275749 -0.659556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4230552 0.2536672 0.2262400 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2452.9489194580 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53385 LenP2D= 107504. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 4.95D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999443 -0.002289 -0.033252 -0.001680 Ang= -3.82 deg. ExpMin= 3.30D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 19051200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 75. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1521 88. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2035. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2403 577. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.02075 SCF Done: E(RMN15L) = -2255.41928884 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0238 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53385 LenP2D= 107504. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.008620980 -0.011332642 0.023642753 2 16 0.009867210 0.001508331 0.017210508 3 16 0.001561962 -0.013013672 0.010493565 4 16 0.000723872 0.001486363 0.004618934 5 16 -0.003903953 -0.007144600 -0.000470544 6 7 0.004130647 0.000573255 0.001313946 7 7 -0.001508721 0.002837247 -0.003390372 8 8 0.007516773 -0.001569493 0.000572758 9 7 -0.003340506 0.007691015 -0.013862820 10 6 0.000490551 -0.001682510 0.001216170 11 1 -0.001510707 -0.003224504 -0.002674428 12 1 -0.000171008 -0.000340773 0.001000682 13 6 -0.000302182 0.002798001 -0.003801153 14 1 0.002017311 -0.002532158 0.003193482 15 1 -0.000050529 -0.002176776 -0.002688249 16 6 0.001870397 -0.002271662 0.004170985 17 1 0.001692524 0.000946671 0.001425655 18 1 -0.000219895 -0.000748182 -0.001656804 19 1 -0.001022836 0.000553900 0.000190564 20 6 -0.018608195 0.008171395 -0.015059531 21 1 -0.004096730 -0.000838164 -0.013153961 22 1 -0.000046309 0.013301057 -0.005485860 23 1 0.002645131 -0.000733198 -0.002979366 24 6 -0.003767940 -0.006820961 -0.002722755 25 1 -0.002519991 0.001970479 0.000532976 26 1 0.000443279 0.000084516 0.000191738 27 6 -0.002689571 0.007835446 0.000338824 28 1 -0.002173174 0.000026102 0.000821193 29 1 -0.001164373 -0.000475162 -0.000698609 30 6 -0.006131832 0.002453161 -0.008004367 31 1 0.002494554 0.002558657 0.002938869 32 1 -0.000912982 -0.000411987 0.001072043 33 6 0.006579655 -0.001374983 0.002009509 34 1 0.001303075 0.001873267 0.002312317 35 1 -0.000690363 0.003489189 -0.001918800 36 6 0.001151697 -0.003052393 -0.000364757 37 1 -0.000617132 -0.000124492 0.000463166 38 1 0.000127596 0.001483787 -0.000351245 39 1 0.002211717 -0.001773530 -0.000447019 ------------------------------------------------------------------- Cartesian Forces: Max 0.023642753 RMS 0.005428714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053272696 RMS 0.013578271 Search for a local minimum. Step number 4 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.52D-02 DEPred=-4.15D-02 R= 6.07D-01 TightC=F SS= 1.41D+00 RLast= 7.96D-01 DXNew= 8.4853D-01 2.3872D+00 Trust test= 6.07D-01 RLast= 7.96D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00612 0.00663 0.00828 0.01077 Eigenvalues --- 0.01122 0.01356 0.01442 0.01533 0.01769 Eigenvalues --- 0.01825 0.02011 0.02496 0.03021 0.03249 Eigenvalues --- 0.03425 0.04136 0.04271 0.04571 0.04630 Eigenvalues --- 0.04941 0.05515 0.05615 0.05758 0.05883 Eigenvalues --- 0.05994 0.06028 0.06042 0.06120 0.06219 Eigenvalues --- 0.06307 0.06355 0.06436 0.06756 0.06892 Eigenvalues --- 0.07510 0.07623 0.07843 0.08201 0.08549 Eigenvalues --- 0.09222 0.09290 0.09383 0.09448 0.09771 Eigenvalues --- 0.09892 0.10068 0.10155 0.10285 0.10330 Eigenvalues --- 0.11023 0.11348 0.11496 0.12923 0.13086 Eigenvalues --- 0.13467 0.14973 0.15948 0.15975 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16058 0.17413 0.18232 0.18238 Eigenvalues --- 0.18497 0.19858 0.20264 0.21641 0.22301 Eigenvalues --- 0.24259 0.31825 0.32275 0.34266 0.34839 Eigenvalues --- 0.35345 0.36321 0.37062 0.37895 0.38781 Eigenvalues --- 0.44624 0.46406 0.49168 0.50153 0.51928 Eigenvalues --- 0.52714 0.52817 0.53229 0.53299 0.53355 Eigenvalues --- 0.53418 0.53492 0.53622 0.53774 0.53892 Eigenvalues --- 0.53998 0.54405 0.54874 0.54990 0.55086 Eigenvalues --- 0.55138 0.55448 0.55611 0.55700 0.55855 Eigenvalues --- 0.61598 RFO step: Lambda=-9.97911735D-02 EMin= 2.93017309D-03 Quartic linear search produced a step of -0.34373. Iteration 1 RMS(Cart)= 0.22939064 RMS(Int)= 0.00937083 Iteration 2 RMS(Cart)= 0.02721566 RMS(Int)= 0.00107054 Iteration 3 RMS(Cart)= 0.00044411 RMS(Int)= 0.00105972 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00105972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30321 0.00432 -0.00624 0.02200 0.01596 4.31916 R2 4.30235 0.00903 -0.01422 0.05060 0.03663 4.33897 R3 4.36480 0.00416 -0.01818 0.05857 0.03863 4.40343 R4 4.40734 0.00300 -0.02068 0.06666 0.04470 4.45204 R5 3.20635 0.00602 -0.00128 0.00769 0.00641 3.21276 R6 4.13346 0.00384 -0.01240 0.04096 0.02843 4.16189 R7 4.10923 0.00144 -0.01157 0.03371 0.02208 4.13131 R8 3.76890 0.00574 -0.02583 0.08464 0.05852 3.82743 R9 2.81933 0.02943 -0.00771 0.05289 0.04467 2.86400 R10 2.86746 -0.00685 -0.02062 0.04881 0.02899 2.89645 R11 2.83527 -0.00124 -0.00514 0.01270 0.00756 2.84283 R12 2.81830 0.00268 -0.01242 0.03854 0.02611 2.84441 R13 2.85528 -0.00465 -0.00906 0.01814 0.00958 2.86486 R14 2.84137 0.02482 0.00308 0.02300 0.02583 2.86721 R15 2.84458 -0.01560 -0.01285 0.01678 0.00496 2.84953 R16 2.81986 0.01462 -0.00649 0.03516 0.02867 2.84852 R17 2.83065 -0.00926 -0.00861 0.01031 0.00240 2.83306 R18 2.08665 -0.00318 -0.03020 0.08418 0.05398 2.14064 R19 2.09034 -0.00079 -0.03119 0.08952 0.05834 2.14868 R20 2.91447 0.02401 -0.03729 0.12485 0.08813 3.00260 R21 2.08855 -0.00264 -0.03167 0.08943 0.05776 2.14632 R22 2.08540 -0.00163 -0.03060 0.08691 0.05631 2.14172 R23 2.08022 -0.00204 -0.03117 0.08793 0.05676 2.13698 R24 2.08071 -0.00156 -0.03105 0.08808 0.05703 2.13774 R25 2.09445 -0.00101 -0.03356 0.09614 0.06258 2.15703 R26 2.07992 -0.01081 -0.03155 0.08218 0.05062 2.13054 R27 2.08026 -0.01291 -0.03148 0.07993 0.04845 2.12871 R28 2.09397 0.00075 -0.03355 0.09764 0.06409 2.15806 R29 2.08444 -0.00247 -0.03079 0.08664 0.05586 2.14030 R30 2.08507 -0.00002 -0.03134 0.09050 0.05916 2.14423 R31 2.91908 0.00407 -0.04375 0.12620 0.08388 3.00296 R32 2.08870 -0.00124 -0.03125 0.08920 0.05796 2.14666 R33 2.08063 -0.00130 -0.03018 0.08597 0.05580 2.13643 R34 2.08495 -0.00365 -0.02938 0.08132 0.05194 2.13689 R35 2.08957 -0.00112 -0.03259 0.09356 0.06098 2.15054 R36 2.90717 0.02134 -0.03971 0.12930 0.08993 2.99709 R37 2.08538 -0.00039 -0.03075 0.08839 0.05764 2.14302 R38 2.08470 -0.00269 -0.03070 0.08624 0.05554 2.14024 R39 2.09261 -0.00059 -0.03366 0.09677 0.06311 2.15572 R40 2.07832 -0.00122 -0.03047 0.08666 0.05619 2.13451 R41 2.08134 -0.00269 -0.03144 0.08813 0.05670 2.13804 A1 1.66731 -0.00043 0.00168 0.00309 0.00360 1.67091 A2 1.59961 0.00469 0.00063 0.00623 0.00781 1.60742 A3 2.86635 0.00211 0.00185 0.02146 0.02213 2.88848 A4 1.85006 -0.00872 -0.01146 -0.00313 -0.01415 1.83591 A5 2.82362 0.00206 0.00746 0.01114 0.01712 2.84073 A6 1.56706 0.00459 0.00371 -0.00039 0.00368 1.57074 A7 1.87097 -0.00933 -0.00902 -0.00748 -0.01607 1.85491 A8 1.38238 -0.00674 -0.00278 0.00102 -0.00300 1.37939 A9 1.51391 0.00627 0.00189 -0.00993 -0.00724 1.50667 A10 1.50882 0.00571 0.00768 -0.01915 -0.01063 1.49820 A11 1.92334 -0.00156 0.00084 -0.00224 0.00019 1.92353 A12 1.96062 0.00288 0.00174 0.00076 0.00441 1.96504 A13 1.84409 0.00535 0.01030 -0.00601 0.00472 1.84881 A14 1.83884 -0.00459 0.00953 -0.01972 -0.00949 1.82935 A15 1.93729 0.02621 0.01310 0.07354 0.08598 2.02327 A16 1.90732 0.00338 -0.00392 -0.00346 -0.00673 1.90059 A17 1.92070 -0.02147 0.00100 -0.04648 -0.04503 1.87567 A18 1.98475 -0.02793 -0.01538 -0.03832 -0.05398 1.93078 A19 1.84763 0.01044 0.01640 -0.01695 0.00151 1.84914 A20 1.86346 0.00803 -0.01220 0.02745 0.01447 1.87794 A21 1.92658 -0.02102 -0.00049 -0.04054 -0.04139 1.88519 A22 1.89053 0.00185 -0.00471 -0.00366 -0.00774 1.88279 A23 1.93509 0.02649 0.00396 0.08912 0.09353 2.02862 A24 1.85915 0.00856 0.00866 -0.00565 0.00205 1.86120 A25 1.86346 0.00969 0.02080 -0.02782 -0.00602 1.85744 A26 1.98743 -0.02711 -0.02827 -0.01766 -0.04651 1.94092 A27 1.89310 -0.01854 0.00423 -0.06055 -0.05361 1.83949 A28 1.96223 0.03097 -0.01499 0.10122 0.08271 2.04494 A29 1.85473 -0.01245 0.01659 -0.08067 -0.06097 1.79377 A30 1.84939 0.00014 0.00848 -0.00026 0.00656 1.85595 A31 1.92310 -0.01977 -0.01554 -0.03520 -0.04781 1.87528 A32 1.99163 0.03370 0.02034 0.05389 0.06795 2.05958 A33 1.86229 0.00532 0.00018 0.00282 0.00274 1.86503 A34 1.90961 0.00700 -0.00335 0.03102 0.02812 1.93773 A35 1.92209 -0.02649 -0.01101 -0.05200 -0.06102 1.86107 A36 2.00505 0.01365 0.02164 0.00080 0.02082 2.02587 A37 1.90996 0.00491 -0.00996 0.02042 0.01060 1.92055 A38 1.88375 -0.01417 -0.00395 -0.02117 -0.02372 1.86002 A39 1.95408 -0.02731 -0.02063 -0.01613 -0.03713 1.91695 A40 1.84871 0.02155 0.01194 0.01680 0.03048 1.87919 A41 1.85381 0.00131 0.00017 -0.00184 -0.00178 1.85203 A42 1.90863 0.00043 0.00084 -0.00074 0.00011 1.90874 A43 1.89422 0.00132 0.00374 -0.00630 -0.00255 1.89167 A44 1.92274 -0.00077 -0.00245 0.00380 0.00135 1.92410 A45 1.91299 -0.00093 0.00023 -0.00136 -0.00112 1.91187 A46 1.90841 0.00020 0.00007 -0.00010 -0.00003 1.90838 A47 1.91675 -0.00024 -0.00242 0.00463 0.00221 1.91896 A48 1.90395 0.00986 0.00091 0.02033 0.02113 1.92508 A49 1.90603 0.00717 0.00155 0.01286 0.01426 1.92029 A50 1.92018 -0.01044 -0.00313 -0.01775 -0.02082 1.89937 A51 1.90291 -0.00068 0.00309 -0.00124 0.00152 1.90443 A52 1.91518 -0.00290 -0.00178 -0.00535 -0.00703 1.90815 A53 1.91541 -0.00280 -0.00060 -0.00845 -0.00903 1.90638 A54 1.85207 0.00088 0.00428 -0.00432 0.00059 1.85266 A55 1.88847 0.00097 -0.00651 0.01187 0.00601 1.89448 A56 2.05411 -0.00265 0.00421 -0.01198 -0.00970 2.04441 A57 1.85653 0.00012 0.00287 -0.00422 -0.00167 1.85486 A58 1.88457 -0.00032 0.00091 0.00422 0.00626 1.89083 A59 1.91764 0.00120 -0.00541 0.00442 -0.00086 1.91677 A60 2.05814 -0.00405 0.00554 -0.01799 -0.01373 2.04441 A61 1.89785 0.00038 -0.00844 0.01563 0.00768 1.90552 A62 1.85495 0.00098 0.00503 -0.00746 -0.00194 1.85302 A63 1.91776 0.00270 -0.00721 0.01222 0.00497 1.92273 A64 1.87070 0.00031 0.00367 -0.00005 0.00461 1.87531 A65 1.85286 -0.00005 0.00165 -0.00230 -0.00093 1.85193 A66 1.87289 -0.00553 -0.00304 -0.01288 -0.01433 1.85856 A67 1.90221 0.00971 -0.00925 0.01700 0.00849 1.91069 A68 2.02434 -0.00923 0.01525 -0.00009 0.01082 2.03516 A69 1.85702 -0.00094 -0.00050 0.00060 0.00000 1.85703 A70 1.88375 0.02279 0.00327 0.03051 0.03550 1.91925 A71 1.91600 -0.01578 -0.00682 -0.03433 -0.04026 1.87574 A72 1.99977 0.05327 0.03397 0.05743 0.08648 2.08625 A73 1.92627 -0.02531 -0.02269 -0.02271 -0.04253 1.88374 A74 1.84901 -0.00568 0.00142 -0.00041 0.00039 1.84940 A75 1.94795 -0.03112 -0.01975 -0.03852 -0.05735 1.89060 A76 1.87691 0.00045 0.00323 0.00660 0.01097 1.88787 A77 1.85463 0.00775 0.00278 -0.00346 -0.00147 1.85316 A78 1.91079 0.00038 -0.00095 0.00296 0.00201 1.91280 A79 1.89274 0.00092 0.00231 -0.00417 -0.00186 1.89088 A80 1.90719 0.00037 0.00127 -0.00157 -0.00030 1.90689 A81 1.92420 -0.00066 -0.00351 0.00562 0.00211 1.92632 A82 1.91487 -0.00026 0.00132 -0.00294 -0.00162 1.91325 A83 1.91383 -0.00072 -0.00041 0.00005 -0.00036 1.91347 D1 0.28819 -0.00607 -0.00679 -0.00201 -0.00856 0.27964 D2 3.13719 -0.00198 0.00250 0.01412 0.01570 -3.13029 D3 2.19424 0.01306 0.01735 0.03682 0.05479 2.24903 D4 -1.62613 0.00577 0.00444 0.00552 0.01010 -1.61603 D5 0.05301 0.00516 -0.02090 0.02993 0.00880 0.06181 D6 -1.91485 -0.01258 -0.04056 -0.01743 -0.05856 -1.97341 D7 -2.82903 0.00140 -0.02504 0.00616 -0.01787 -2.84690 D8 1.94940 -0.00623 -0.03428 0.02616 -0.00825 1.94115 D9 -1.09180 -0.03116 -0.02222 -0.06944 -0.09139 -1.18319 D10 2.98862 -0.01641 -0.00874 -0.07012 -0.07861 2.91001 D11 0.94767 -0.01572 0.00761 -0.07449 -0.06709 0.88058 D12 0.88605 -0.01432 -0.00274 -0.02309 -0.02543 0.86062 D13 -1.31671 0.00044 0.01075 -0.02377 -0.01266 -1.32937 D14 2.92552 0.00113 0.02709 -0.02814 -0.00113 2.92439 D15 1.82396 -0.02723 -0.01834 -0.04815 -0.06735 1.75662 D16 -0.37880 -0.01248 -0.00485 -0.04883 -0.05457 -0.43337 D17 -2.41975 -0.01179 0.01150 -0.05320 -0.04305 -2.46280 D18 -2.94074 -0.02227 -0.01074 -0.06585 -0.07666 -3.01740 D19 1.13968 -0.00751 0.00274 -0.06653 -0.06389 1.07579 D20 -0.90127 -0.00682 0.01909 -0.07090 -0.05236 -0.95363 D21 -2.87264 -0.00216 -0.00824 0.00426 -0.00391 -2.87655 D22 1.38125 -0.00190 -0.01564 0.03557 0.01977 1.40102 D23 -0.81132 0.01315 0.02022 -0.00009 0.01957 -0.79175 D24 -0.95350 0.01612 0.01544 0.04234 0.05807 -0.89543 D25 -2.98279 0.01639 0.00804 0.07365 0.08175 -2.90105 D26 1.10782 0.03143 0.04390 0.03798 0.08155 1.18937 D27 2.44293 0.01202 0.00667 0.02873 0.03674 2.47967 D28 0.41364 0.01228 -0.00073 0.06004 0.06041 0.47405 D29 -1.77893 0.02733 0.03513 0.02437 0.06022 -1.71872 D30 0.91831 0.00634 0.00610 0.03531 0.04194 0.96025 D31 -1.11098 0.00660 -0.00129 0.06662 0.06561 -1.04536 D32 2.97963 0.02165 0.03456 0.03096 0.06542 3.04505 D33 -0.56922 0.00388 0.03254 -0.02409 0.00798 -0.56124 D34 -0.40208 -0.00182 0.04243 -0.04376 -0.00145 -0.40352 D35 0.56609 -0.00103 -0.04245 0.03811 -0.00418 0.56192 D36 1.56293 -0.00706 0.02016 -0.04729 -0.02696 1.53597 D37 -2.71202 -0.01039 0.01715 -0.06129 -0.04315 -2.75517 D38 -0.53930 -0.03594 0.00484 -0.11784 -0.11344 -0.65274 D39 -2.56114 -0.00309 0.01331 -0.02312 -0.01156 -2.57270 D40 -0.55290 -0.00642 0.01031 -0.03713 -0.02775 -0.58065 D41 1.61982 -0.03197 -0.00201 -0.09367 -0.09804 1.52177 D42 -0.52086 -0.00177 0.00013 -0.02120 -0.02151 -0.54237 D43 1.48738 -0.00510 -0.00287 -0.03520 -0.03771 1.44968 D44 -2.62309 -0.03065 -0.01519 -0.09174 -0.10800 -2.73108 D45 0.29214 0.01072 0.00981 0.03113 0.04125 0.33339 D46 2.48926 0.01156 -0.00328 0.04771 0.04397 2.53323 D47 -1.80585 0.01217 -0.00291 0.04867 0.04553 -1.76032 D48 -1.88317 -0.00596 0.00667 -0.03482 -0.02627 -1.90944 D49 0.31395 -0.00513 -0.00643 -0.01824 -0.02355 0.29041 D50 2.30203 -0.00452 -0.00606 -0.01729 -0.02199 2.28004 D51 2.36898 -0.00841 0.00238 -0.01039 -0.00761 2.36136 D52 -1.71708 -0.00758 -0.01071 0.00619 -0.00489 -1.72198 D53 0.27099 -0.00697 -0.01034 0.00714 -0.00334 0.26765 D54 3.06015 -0.00926 -0.01727 -0.01474 -0.03144 3.02871 D55 0.96000 -0.00924 -0.01383 -0.02081 -0.03407 0.92593 D56 -1.12547 -0.00912 -0.01546 -0.01749 -0.03238 -1.15784 D57 -1.12836 0.01655 0.00966 0.03803 0.04706 -1.08130 D58 3.05468 0.01658 0.01310 0.03196 0.04442 3.09910 D59 0.96921 0.01670 0.01148 0.03528 0.04612 1.01533 D60 0.99203 -0.00634 -0.00630 -0.00136 -0.00759 0.98444 D61 -1.10812 -0.00631 -0.00287 -0.00743 -0.01023 -1.11835 D62 3.08960 -0.00619 -0.00449 -0.00411 -0.00853 3.08106 D63 1.18040 0.00950 0.01006 0.02523 0.03483 1.21523 D64 -0.90577 0.00960 0.00703 0.03105 0.03763 -0.86814 D65 -3.00490 0.00954 0.00916 0.02700 0.03570 -2.96920 D66 -3.05402 0.00553 0.00917 -0.00371 0.00586 -3.04816 D67 1.14299 0.00563 0.00613 0.00211 0.00865 1.15165 D68 -0.95613 0.00557 0.00826 -0.00193 0.00672 -0.94941 D69 -0.92435 -0.01648 -0.00801 -0.04249 -0.05044 -0.97479 D70 -3.01052 -0.01638 -0.01104 -0.03667 -0.04764 -3.05816 D71 1.17354 -0.01644 -0.00891 -0.04072 -0.04957 1.12397 D72 1.71755 -0.01264 0.01114 -0.06197 -0.05056 1.66700 D73 -2.57912 -0.01163 0.01346 -0.06344 -0.04941 -2.62852 D74 -0.39365 -0.01119 0.00364 -0.05627 -0.05285 -0.44650 D75 -0.35495 0.00646 0.00954 -0.00938 0.00055 -0.35440 D76 1.63156 0.00748 0.01186 -0.01086 0.00170 1.63326 D77 -2.46616 0.00792 0.00204 -0.00369 -0.00174 -2.46790 D78 -2.40413 0.00424 -0.00504 0.03848 0.03169 -2.37244 D79 -0.41762 0.00525 -0.00272 0.03701 0.03284 -0.38477 D80 1.76785 0.00569 -0.01254 0.04418 0.02940 1.79725 D81 0.23277 0.03102 0.00230 0.09112 0.09454 0.32731 D82 2.44930 0.01008 -0.01816 0.06565 0.04695 2.49625 D83 -1.83329 0.00384 -0.02480 0.05037 0.02556 -1.80773 D84 2.33207 0.02665 0.01794 0.07568 0.09502 2.42708 D85 -1.73459 0.00570 -0.00252 0.05022 0.04742 -1.68717 D86 0.26600 -0.00054 -0.00916 0.03494 0.02604 0.29204 D87 -1.90443 0.02815 0.02492 0.04054 0.06869 -1.83575 D88 0.31209 0.00720 0.00445 0.01507 0.02110 0.33319 D89 2.31269 0.00096 -0.00218 -0.00020 -0.00029 2.31239 D90 2.11103 0.04296 0.03962 0.09749 0.13863 2.24966 D91 -1.95691 0.02086 0.01973 0.09351 0.11359 -1.84332 D92 0.05328 0.01731 0.01287 0.09055 0.10409 0.15737 D93 -2.12635 0.03404 0.05369 0.01915 0.07416 -2.05219 D94 0.08889 0.01195 0.03379 0.01518 0.04913 0.13802 D95 2.09908 0.00839 0.02693 0.01222 0.03962 2.13870 D96 -1.13487 0.01529 -0.01798 0.05017 0.03320 -1.10166 D97 3.07012 0.00607 -0.02321 0.03207 0.00956 3.07968 D98 0.96683 0.01147 -0.02150 0.04539 0.02470 0.99153 D99 3.03482 -0.00432 -0.01208 0.00866 -0.00409 3.03073 D100 0.95662 -0.01354 -0.01732 -0.00943 -0.02774 0.92888 D101 -1.14667 -0.00814 -0.01561 0.00389 -0.01259 -1.15926 D102 -2.47986 -0.00826 -0.00520 -0.03430 -0.03978 -2.51963 D103 -0.47564 -0.00738 -0.01178 -0.03180 -0.04308 -0.51873 D104 1.69660 -0.02747 -0.01744 -0.06390 -0.08203 1.61457 D105 -0.41136 -0.02141 0.00156 -0.10234 -0.10147 -0.51283 D106 1.59286 -0.02052 -0.00502 -0.09983 -0.10478 1.48808 D107 -2.51808 -0.04062 -0.01068 -0.13193 -0.14373 -2.66181 D108 0.29965 0.02049 -0.00151 0.08542 0.08380 0.38344 D109 -1.89287 0.02588 0.01282 0.07046 0.08428 -1.80859 D110 2.37707 0.02563 0.01654 0.07106 0.08827 2.46533 D111 -1.76860 -0.00630 -0.02397 0.02931 0.00397 -1.76463 D112 2.32207 -0.00092 -0.00965 0.01435 0.00446 2.32653 D113 0.30883 -0.00117 -0.00592 0.01495 0.00844 0.31726 D114 2.47290 -0.00148 -0.01616 0.03784 0.02031 2.49321 D115 0.28037 0.00391 -0.00183 0.02288 0.02080 0.30118 D116 -1.73287 0.00366 0.00189 0.02348 0.02478 -1.70809 D117 0.07462 0.00032 -0.00933 0.01829 0.00896 0.08358 D118 -2.11276 0.00066 0.00440 0.00012 0.00503 -2.10773 D119 2.16440 -0.00083 0.00419 -0.00337 0.00105 2.16544 D120 -2.01965 0.00121 -0.01870 0.02875 0.00983 -2.00982 D121 2.07615 0.00155 -0.00497 0.01058 0.00590 2.08205 D122 0.07013 0.00006 -0.00519 0.00709 0.00192 0.07205 D123 2.24561 0.00060 -0.01973 0.02906 0.00880 2.25440 D124 0.05822 0.00094 -0.00600 0.01089 0.00487 0.06309 D125 -1.94780 -0.00054 -0.00621 0.00740 0.00088 -1.94692 D126 0.21613 -0.01523 -0.02451 -0.01439 -0.03843 0.17770 D127 -1.98923 0.00223 -0.00288 0.00240 0.00130 -1.98792 D128 2.26636 0.00963 0.00250 0.02371 0.02733 2.29368 D129 -1.88475 -0.01917 -0.03371 -0.02068 -0.05481 -1.93956 D130 2.19308 -0.00172 -0.01208 -0.00389 -0.01508 2.17800 D131 0.16548 0.00568 -0.00670 0.01741 0.01094 0.17642 D132 2.38125 -0.02230 -0.03128 -0.02006 -0.05209 2.32915 D133 0.17589 -0.00484 -0.00966 -0.00327 -0.01236 0.16353 D134 -1.85171 0.00256 -0.00427 0.01803 0.01366 -1.83805 Item Value Threshold Converged? Maximum Force 0.053273 0.000450 NO RMS Force 0.013578 0.000300 NO Maximum Displacement 1.289714 0.001800 NO RMS Displacement 0.247331 0.001200 NO Predicted change in Energy=-8.980670D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.299172 0.285015 18.772168 2 16 0 4.016154 1.532674 20.193857 3 16 0 3.830631 -1.473572 18.621253 4 16 0 2.452684 0.278558 21.106660 5 16 0 1.972317 -1.111968 19.714582 6 7 0 6.643602 2.113419 18.243722 7 7 0 6.498893 -0.558791 16.928528 8 8 0 6.603820 -0.263110 19.714431 9 7 0 4.293965 1.449256 16.487936 10 6 0 5.974732 3.221990 17.455932 11 1 0 5.509394 3.918672 18.218346 12 1 0 6.794398 3.808851 16.930023 13 6 0 4.920681 2.812716 16.339645 14 1 0 5.389857 2.915551 15.310422 15 1 0 4.072731 3.563842 16.375271 16 6 0 6.806848 -2.007454 17.197156 17 1 0 5.850063 -2.608622 17.152864 18 1 0 7.258386 -2.090466 18.231048 19 1 0 7.540277 -2.406238 16.418722 20 6 0 2.807465 1.679328 16.390153 21 1 0 2.455333 2.328733 17.241849 22 1 0 2.261507 0.694693 16.426874 23 1 0 2.579412 2.199081 15.399195 24 6 0 7.830073 0.164221 16.869213 25 1 0 8.573600 -0.500098 17.406448 26 1 0 8.168190 0.209652 15.787035 27 6 0 7.896773 1.614222 17.515955 28 1 0 8.203048 2.378392 16.733237 29 1 0 8.724867 1.604353 18.285566 30 6 0 4.548412 0.456303 15.393920 31 1 0 3.599663 -0.148844 15.282724 32 1 0 4.695802 1.006640 14.408784 33 6 0 5.788979 -0.512485 15.588394 34 1 0 6.559847 -0.268653 14.793188 35 1 0 5.445796 -1.571681 15.380953 36 6 0 7.087731 2.736671 19.538868 37 1 0 7.845016 3.562827 19.325998 38 1 0 7.553930 1.931464 20.179295 39 1 0 6.189253 3.172659 20.070585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.285604 0.000000 3 S 2.296087 3.397796 0.000000 4 S 3.681356 2.202375 3.338554 0.000000 5 S 3.729298 3.376552 2.186197 2.025388 0.000000 6 N 2.330195 3.323217 4.574040 5.396936 5.864081 7 N 2.355918 4.604410 3.289645 5.876202 5.343968 8 O 1.700120 3.186016 3.217271 4.411760 4.708649 9 N 2.753837 3.717254 3.648101 5.108176 4.728758 10 C 3.288569 3.766437 5.291828 5.864847 6.316962 11 H 3.681627 3.438806 5.661878 5.562037 6.329057 12 H 4.248132 4.853064 6.288733 6.982675 7.431062 13 C 3.528413 4.160724 4.976566 5.936110 5.957029 14 H 4.348751 5.258074 5.714647 7.012638 6.877289 15 H 4.242638 4.325556 5.520741 5.983618 6.117673 16 C 3.163727 5.413011 3.342297 6.282421 5.523768 17 H 3.361363 5.455382 2.742738 5.959068 4.882549 18 H 3.126378 5.243265 3.504614 6.080805 5.576814 19 H 4.219492 6.495084 4.413897 7.420815 6.598485 20 C 3.718428 3.993819 3.995679 4.932896 4.420478 21 H 3.821790 3.432815 4.272203 4.374927 4.264520 22 H 3.859488 4.239240 3.461044 4.702140 3.762536 23 H 4.736845 5.049466 5.043371 6.023258 5.473040 24 C 3.168800 5.241364 4.663427 6.847287 6.636120 25 H 3.633659 5.715953 4.991909 7.194684 7.019886 26 H 4.141011 6.197569 5.447977 7.808340 7.453935 27 C 3.176854 4.715613 5.223952 6.656971 6.882242 28 H 4.119705 5.497382 6.125379 7.523485 7.739059 29 H 3.703083 5.081209 5.791360 7.004041 7.417373 30 C 3.464902 4.947855 3.828225 6.087616 5.269142 31 H 3.905482 5.207705 3.599170 5.951174 4.818425 32 H 4.463622 5.848564 4.964360 7.100932 6.329088 33 C 3.318484 5.341897 3.735913 6.496759 5.652585 34 H 4.210479 6.235573 4.853301 7.551699 6.780614 35 H 3.869000 5.902960 3.621868 6.720552 5.572856 36 C 3.130079 3.363510 5.401561 5.475760 6.403933 37 H 4.187136 4.419828 6.478987 6.560063 7.516202 38 H 3.126457 3.560211 5.280598 5.441949 6.374389 39 H 3.288863 2.725271 5.408430 4.838514 6.022234 6 7 8 9 10 6 N 0.000000 7 N 2.981842 0.000000 8 O 2.795078 2.803515 0.000000 9 N 3.007439 3.014645 4.321793 0.000000 10 C 1.515563 3.853207 4.200297 2.627656 0.000000 11 H 2.132137 4.763445 4.574203 3.251092 1.132775 12 H 2.150124 4.377627 4.936610 3.466308 1.137030 13 C 2.661387 3.768899 4.866503 1.507908 1.588906 14 H 3.289307 3.989897 5.565329 2.176589 2.244815 15 H 3.493452 4.815439 5.674677 2.129110 2.214113 16 C 4.254826 1.505198 3.069305 4.332023 5.301554 17 H 4.910942 2.161739 3.554041 4.396583 5.839814 18 H 4.248620 2.149282 2.442972 4.935166 5.520033 19 H 4.956002 2.181157 4.041244 5.040652 5.933270 20 C 4.282533 4.350363 5.407050 1.507373 3.680661 21 H 4.311810 4.978589 5.480990 2.173116 3.637294 22 H 4.951411 4.447282 5.530018 2.168865 4.608061 23 H 4.961483 5.030612 6.393709 2.165014 4.099355 24 C 2.663900 1.516016 3.127551 3.781634 3.624429 25 H 3.355055 2.129850 3.043515 4.791547 4.539880 26 H 3.461793 2.163345 4.253846 4.127651 4.082972 27 C 1.532736 2.649741 3.166924 3.750235 2.506544 28 H 2.187155 3.401371 4.292154 4.025469 2.489847 29 H 2.143027 3.387581 3.166689 4.784185 3.296709 30 C 3.906050 2.681383 4.838293 1.499190 3.733002 31 H 4.811539 3.358908 5.355189 2.118612 4.661149 32 H 4.441355 3.471429 5.779506 2.163390 3.978511 33 C 3.830994 1.517261 4.213115 2.625390 4.179534 34 H 4.193741 2.155823 4.921443 3.310227 4.429125 35 H 4.817691 2.128368 4.672517 3.417337 5.250200 36 C 1.504360 4.245077 3.043629 4.332523 2.411001 37 H 2.171521 4.954558 4.040946 5.013157 2.666699 38 H 2.146683 4.228706 2.436177 4.948336 3.402357 39 H 2.160058 4.887956 3.478968 4.404271 2.623902 11 12 13 14 15 11 H 0.000000 12 H 1.822930 0.000000 13 C 2.258149 2.202645 0.000000 14 H 3.078402 2.322461 1.135782 0.000000 15 H 2.363647 2.788413 1.133348 1.813561 0.000000 16 C 6.151844 5.822450 5.246617 5.459268 6.260210 17 H 6.622452 6.490407 5.560214 5.841478 6.470152 18 H 6.258503 6.058868 5.751823 6.089471 6.750074 19 H 6.882414 6.280533 5.840036 5.845860 6.904174 20 C 3.956939 4.552137 2.398500 3.059871 2.269915 21 H 3.578930 4.595157 2.669486 3.561769 2.211884 22 H 4.914486 5.522520 3.400711 3.995653 3.393407 23 H 4.414680 4.764546 2.596640 2.901692 2.246175 24 C 4.615367 3.789412 3.969828 3.994283 5.091072 25 H 5.438204 4.686105 5.045456 5.118222 6.151159 26 H 5.170812 4.018452 4.198528 3.907452 5.326293 27 C 3.391669 2.524865 3.417194 3.583637 4.441337 28 H 3.440027 2.017234 3.334289 3.197966 4.311954 29 H 3.962305 3.228626 4.440561 4.657576 5.397332 30 C 4.570434 4.317828 2.566255 2.600558 3.293345 31 H 5.367460 5.346332 3.410720 3.549096 3.898909 32 H 4.863602 4.314294 2.653433 2.222297 3.285510 33 C 5.160423 4.635167 3.517852 3.462369 4.492341 34 H 5.510793 4.609459 3.817490 3.431554 4.834951 35 H 6.180519 5.759207 4.518604 4.488135 5.408103 36 C 2.373194 2.835787 3.864831 4.560102 4.447784 37 H 2.609340 2.627742 4.246494 4.750960 4.789251 38 H 3.460411 3.828739 4.738515 5.418262 5.408697 39 H 2.109391 3.260992 3.957113 4.833662 4.276450 16 17 18 19 20 16 C 0.000000 17 H 1.130841 0.000000 18 H 1.131243 1.847793 0.000000 19 H 1.141450 1.853847 1.861102 0.000000 20 C 5.498970 5.312780 6.116447 6.252373 0.000000 21 H 6.143305 5.992460 6.601299 6.996724 1.127435 22 H 5.343693 4.931195 5.998412 6.122194 1.126465 23 H 6.228870 6.073427 6.950712 6.845333 1.141994 24 C 2.422955 3.419000 2.695373 2.625678 5.267982 25 H 2.331810 3.453669 2.222391 2.382589 6.247484 26 H 2.959266 3.896392 3.477281 2.763365 5.591159 27 C 3.795539 4.706726 3.826697 4.182716 5.212746 28 H 4.626040 5.530184 4.806924 4.840545 5.451487 29 H 4.231854 5.224622 3.975578 4.579651 6.214005 30 C 3.797670 3.765892 4.677530 4.265633 2.349290 31 H 4.171992 3.822594 5.084168 4.681320 2.279515 32 H 4.616957 4.683205 5.546945 4.876333 2.818537 33 C 2.420559 2.616312 3.410689 2.709759 3.786329 34 H 2.977163 3.398134 3.952953 2.858824 4.519435 35 H 2.311050 2.092449 3.417259 2.481995 4.306778 36 C 5.298041 5.983059 5.004075 6.032382 5.417846 37 H 6.052916 6.840258 5.788158 6.646417 6.127289 38 H 4.996635 5.716190 4.478720 5.740885 6.078659 39 H 5.955803 6.484701 5.676920 6.803342 5.216521 21 22 23 24 25 21 H 0.000000 22 H 1.836256 0.000000 23 H 1.851373 1.849424 0.000000 24 C 5.806187 5.611238 5.819885 0.000000 25 H 6.742594 6.498431 6.873494 1.132596 0.000000 26 H 6.264481 5.961003 5.944972 1.134679 1.814002 27 C 5.494992 5.812732 5.753005 1.589096 2.222710 28 H 5.770389 6.183090 5.782483 2.249479 2.979300 29 H 6.396963 6.786549 6.815531 2.209229 2.285704 30 C 3.361817 2.520666 2.629499 3.609862 4.600773 31 H 3.359472 1.952254 2.562661 4.528944 5.419745 32 H 3.846283 3.177387 2.623345 4.072718 5.127725 33 C 4.681841 3.821437 4.205913 2.502897 3.325596 34 H 5.439613 4.698158 4.722374 2.471990 3.307249 35 H 5.255382 4.045998 4.736575 3.303491 3.877380 36 C 5.186697 6.094802 6.144172 3.780956 4.151108 37 H 5.908922 6.914238 6.708665 4.193631 4.552238 38 H 5.897636 6.604544 6.904116 3.762452 3.826343 39 H 4.759844 5.902891 5.983368 4.689538 5.125610 26 27 28 29 30 26 H 0.000000 27 C 2.244025 0.000000 28 H 2.366421 1.135961 0.000000 29 H 2.915088 1.130548 1.811397 0.000000 30 C 3.649407 4.129810 4.341032 5.207919 0.000000 31 H 4.610237 5.153725 5.448125 6.193422 1.130793 32 H 3.819979 4.502209 4.425557 5.623172 1.138019 33 C 2.494310 3.561063 3.936441 4.513888 1.585994 34 H 1.950198 3.570161 3.670251 4.515769 2.220881 35 H 3.278640 4.551429 5.003418 5.410756 2.217699 36 C 4.650750 2.450841 3.040372 2.352260 5.369247 37 H 4.885948 2.660074 2.872888 2.385845 5.998277 38 H 4.757510 2.703991 3.535027 2.250401 5.840296 39 H 5.571750 3.445357 3.977954 3.474941 5.651738 31 32 33 34 35 31 H 0.000000 32 H 1.816710 0.000000 33 C 2.240262 2.212296 0.000000 34 H 3.002780 2.291026 1.134039 0.000000 35 H 2.332879 2.855756 1.132565 1.812308 0.000000 36 C 6.213500 5.918792 5.277312 5.641995 6.208551 37 H 6.938847 6.374217 5.899588 6.072747 6.905274 38 H 6.628749 6.505612 5.492204 5.902445 6.303994 39 H 6.376674 6.243238 5.816402 6.311171 6.712238 36 37 38 39 36 C 0.000000 37 H 1.140758 0.000000 38 H 1.129534 1.863919 0.000000 39 H 1.131402 1.856931 1.847898 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 0.053316 0.142507 -0.569689 2 16 0 1.555347 1.727046 0.106422 3 16 0 1.530995 -1.613945 -0.511802 4 16 0 3.611108 0.965219 -0.103163 5 16 0 3.501729 -1.029192 0.232327 6 7 0 -1.754487 1.545403 -0.129753 7 7 0 -1.742019 -1.373616 -0.738481 8 8 0 -0.231787 0.471455 -2.213135 9 7 0 -0.850278 -0.404905 1.973434 10 6 0 -2.003993 1.866612 1.330214 11 1 0 -1.374608 2.777917 1.568072 12 1 0 -3.091857 2.182348 1.428699 13 6 0 -1.766193 0.714927 2.398716 14 1 0 -2.764266 0.293288 2.739409 15 1 0 -1.295172 1.187525 3.314832 16 6 0 -1.441411 -2.327654 -1.863234 17 1 0 -0.586817 -3.004441 -1.562516 18 1 0 -1.144318 -1.724451 -2.772954 19 1 0 -2.360644 -2.961726 -2.099604 20 6 0 0.159892 -0.539345 3.084134 21 1 0 0.768963 0.405023 3.175310 22 1 0 0.850094 -1.404717 2.875146 23 1 0 -0.393754 -0.728228 4.064925 24 6 0 -2.974101 -0.591937 -1.149889 25 1 0 -3.045671 -0.686586 -2.276252 26 1 0 -3.889587 -1.113027 -0.728171 27 6 0 -3.011912 0.951722 -0.774505 28 1 0 -3.909520 1.172258 -0.114148 29 1 0 -3.177476 1.529477 -1.732068 30 6 0 -1.441536 -1.780332 1.894789 31 1 0 -0.632025 -2.497057 2.225985 32 1 0 -2.284483 -1.874897 2.653461 33 6 0 -2.016732 -2.226711 0.485792 34 1 0 -3.140148 -2.348353 0.581631 35 1 0 -1.607191 -3.255276 0.246976 36 6 0 -1.477686 2.862756 -0.801364 37 1 0 -2.392720 3.537950 -0.711062 38 1 0 -1.240762 2.664889 -1.887902 39 1 0 -0.590356 3.356692 -0.302623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3767467 0.2307699 0.2174594 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2365.9235001064 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 52754 LenP2D= 105368. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 5.64D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.996015 -0.057092 0.067854 0.009535 Ang= -10.23 deg. ExpMin= 3.30D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 21708300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1439 893. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2054 1634. Error on total polarization charges = 0.02127 SCF Done: E(RMN15L) = -2255.41194313 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0245 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 52754 LenP2D= 105368. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.013445189 -0.004149000 0.004221285 2 16 -0.005192922 -0.004676707 -0.009350444 3 16 -0.002324980 0.008142438 0.001060647 4 16 0.001568777 -0.004996154 -0.002115353 5 16 0.003610096 0.007663309 -0.000656621 6 7 0.001054801 0.004389686 -0.013356337 7 7 -0.002933517 0.003516322 -0.009919551 8 8 -0.013809454 0.004224880 -0.007550306 9 7 -0.013869029 -0.004242070 0.006420186 10 6 0.000020077 0.010739988 -0.004366669 11 1 0.002680120 -0.014768904 -0.014012224 12 1 -0.014072952 -0.005761940 0.011429762 13 6 0.007800265 0.001826199 -0.006199618 14 1 -0.005826862 -0.004683550 0.015915366 15 1 0.018380383 -0.009842768 0.000163056 16 6 0.004258963 -0.012409208 0.004246293 17 1 0.017095848 0.010634721 0.001227273 18 1 -0.007327946 0.000537335 -0.018569348 19 1 -0.012893143 0.007492797 0.012742406 20 6 -0.009535971 0.002570966 0.006124804 21 1 0.006351853 -0.008472572 -0.011677677 22 1 0.007526354 0.014881894 0.002609493 23 1 0.001815785 -0.009602055 0.016540178 24 6 0.011124116 -0.000492975 0.000636786 25 1 -0.013028396 0.013482056 -0.006340716 26 1 -0.004628994 0.000191461 0.018619814 27 6 0.008089375 0.000591140 -0.000127119 28 1 -0.007280472 -0.013378039 0.012879192 29 1 -0.013396021 -0.001579985 -0.012482858 30 6 0.009804255 0.001592744 -0.008427879 31 1 0.020291168 0.006555810 0.004000228 32 1 -0.003580927 -0.007873173 0.014369867 33 6 0.001238406 -0.005353168 -0.015997589 34 1 -0.012193432 -0.005158739 0.012941244 35 1 0.002443049 0.019927564 0.001949369 36 6 0.006439023 0.005213589 0.009048464 37 1 -0.012741649 -0.013693273 0.003815845 38 1 -0.007111657 0.014786530 -0.010535334 39 1 0.016710424 -0.007827150 -0.009275915 ------------------------------------------------------------------- Cartesian Forces: Max 0.020291168 RMS 0.009478600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030133597 RMS 0.007941790 Search for a local minimum. Step number 5 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 7.35D-03 DEPred=-8.98D-02 R=-8.18D-02 Trust test=-8.18D-02 RLast= 7.16D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.00557 0.00663 0.00830 0.01078 Eigenvalues --- 0.01131 0.01228 0.01460 0.01618 0.01787 Eigenvalues --- 0.01874 0.02048 0.02488 0.03134 0.03278 Eigenvalues --- 0.03456 0.04217 0.04319 0.04408 0.04583 Eigenvalues --- 0.04790 0.05464 0.05664 0.05805 0.05945 Eigenvalues --- 0.05992 0.06012 0.06075 0.06129 0.06211 Eigenvalues --- 0.06372 0.06425 0.06685 0.06714 0.07004 Eigenvalues --- 0.07417 0.07600 0.07808 0.08050 0.08827 Eigenvalues --- 0.09362 0.09696 0.09784 0.09837 0.10089 Eigenvalues --- 0.10165 0.10224 0.10336 0.10392 0.10445 Eigenvalues --- 0.11325 0.11474 0.12302 0.13318 0.13522 Eigenvalues --- 0.13572 0.15944 0.15993 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16371 0.17014 0.17550 0.18134 0.18164 Eigenvalues --- 0.19270 0.20189 0.21268 0.22059 0.24278 Eigenvalues --- 0.27121 0.31466 0.32274 0.34346 0.34831 Eigenvalues --- 0.35474 0.36385 0.37092 0.37403 0.38820 Eigenvalues --- 0.44471 0.45822 0.49295 0.50108 0.52369 Eigenvalues --- 0.52719 0.52813 0.53223 0.53300 0.53366 Eigenvalues --- 0.53422 0.53492 0.53622 0.53758 0.53900 Eigenvalues --- 0.53999 0.54397 0.54851 0.54998 0.55082 Eigenvalues --- 0.55136 0.55459 0.55600 0.55700 0.55829 Eigenvalues --- 0.57960 RFO step: Lambda=-3.69856493D-02 EMin= 2.91327939D-03 Quartic linear search produced a step of -0.62823. Iteration 1 RMS(Cart)= 0.13945311 RMS(Int)= 0.00424753 Iteration 2 RMS(Cart)= 0.00691441 RMS(Int)= 0.00074404 Iteration 3 RMS(Cart)= 0.00001647 RMS(Int)= 0.00074392 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00074392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31916 -0.00558 -0.01002 -0.00985 -0.01982 4.29934 R2 4.33897 -0.00661 -0.02301 -0.01794 -0.04090 4.29807 R3 4.40343 -0.00422 -0.02427 -0.04015 -0.06381 4.33962 R4 4.45204 -0.00558 -0.02808 -0.04611 -0.07340 4.37864 R5 3.21276 -0.01614 -0.00403 -0.00669 -0.01072 3.20204 R6 4.16189 -0.00279 -0.01786 -0.01985 -0.03773 4.12416 R7 4.13131 -0.00357 -0.01387 -0.02335 -0.03725 4.09407 R8 3.82743 -0.00710 -0.03677 -0.03657 -0.07340 3.75403 R9 2.86400 -0.02164 -0.02806 0.00446 -0.02351 2.84049 R10 2.89645 -0.01515 -0.01821 -0.05161 -0.07025 2.82621 R11 2.84283 -0.00564 -0.00475 -0.01384 -0.01859 2.82423 R12 2.84441 -0.00586 -0.01641 -0.01915 -0.03556 2.80886 R13 2.86486 -0.00915 -0.00602 -0.02802 -0.03394 2.83092 R14 2.86721 -0.01772 -0.01623 0.01973 0.00395 2.87116 R15 2.84953 -0.00836 -0.00311 -0.04189 -0.04558 2.80395 R16 2.84852 -0.00704 -0.01801 0.00227 -0.01574 2.83279 R17 2.83306 -0.00486 -0.00151 -0.02826 -0.03044 2.80262 R18 2.14064 -0.01961 -0.03391 -0.05581 -0.08973 2.05091 R19 2.14868 -0.01841 -0.03665 -0.05430 -0.09095 2.05772 R20 3.00260 -0.03013 -0.05536 -0.04741 -0.10338 2.89921 R21 2.14632 -0.01726 -0.03629 -0.05568 -0.09197 2.05435 R22 2.14172 -0.02027 -0.03538 -0.05534 -0.09072 2.05099 R23 2.13698 -0.02018 -0.03566 -0.05571 -0.09137 2.04561 R24 2.13774 -0.01993 -0.03583 -0.05510 -0.09093 2.04681 R25 2.15703 -0.01959 -0.03931 -0.05779 -0.09710 2.05993 R26 2.13054 -0.01569 -0.03180 -0.06146 -0.09326 2.03728 R27 2.12871 -0.01656 -0.03044 -0.06351 -0.09395 2.03476 R28 2.15806 -0.01909 -0.04026 -0.05588 -0.09614 2.06191 R29 2.14030 -0.01947 -0.03509 -0.05563 -0.09072 2.04958 R30 2.14423 -0.01913 -0.03717 -0.05386 -0.09103 2.05320 R31 3.00296 -0.02034 -0.05270 -0.06964 -0.12270 2.88025 R32 2.14666 -0.01983 -0.03641 -0.05555 -0.09196 2.05469 R33 2.13643 -0.01830 -0.03505 -0.05303 -0.08809 2.04834 R34 2.13689 -0.02092 -0.03263 -0.05619 -0.08882 2.04807 R35 2.15054 -0.01671 -0.03831 -0.05501 -0.09332 2.05722 R36 2.99709 -0.02583 -0.05650 -0.05006 -0.10669 2.89040 R37 2.14302 -0.01847 -0.03621 -0.05311 -0.08933 2.05369 R38 2.14024 -0.01974 -0.03489 -0.05597 -0.09087 2.04937 R39 2.15572 -0.01909 -0.03965 -0.05710 -0.09674 2.05898 R40 2.13451 -0.01946 -0.03530 -0.05376 -0.08906 2.04545 R41 2.13804 -0.02064 -0.03562 -0.05689 -0.09251 2.04553 A1 1.67091 -0.00256 -0.00226 -0.00663 -0.00928 1.66162 A2 1.60742 0.00256 -0.00490 -0.00023 -0.00540 1.60202 A3 2.88848 -0.00143 -0.01390 -0.00960 -0.02329 2.86519 A4 1.83591 0.00274 0.00889 -0.02468 -0.01574 1.82017 A5 2.84073 -0.00290 -0.01075 -0.00507 -0.01581 2.82492 A6 1.57074 0.00169 -0.00231 0.00758 0.00524 1.57599 A7 1.85491 0.00345 0.01009 -0.02001 -0.01017 1.84474 A8 1.37939 -0.00282 0.00188 -0.00502 -0.00264 1.37674 A9 1.50667 -0.00084 0.00455 0.03652 0.04106 1.54773 A10 1.49820 -0.00119 0.00668 0.03810 0.04482 1.54301 A11 1.92353 0.00252 -0.00012 0.00153 0.00154 1.92507 A12 1.96504 0.00049 -0.00277 0.00423 0.00152 1.96656 A13 1.84881 -0.00416 -0.00297 0.00476 0.00172 1.85054 A14 1.82935 0.00099 0.00596 -0.00586 -0.00006 1.82929 A15 2.02327 -0.00736 -0.05401 0.01020 -0.04363 1.97964 A16 1.90059 -0.00057 0.00423 0.01111 0.01349 1.91408 A17 1.87567 0.00725 0.02829 -0.01532 0.01390 1.88957 A18 1.93078 0.00723 0.03391 -0.05782 -0.02427 1.90651 A19 1.84914 -0.00190 -0.00095 0.05383 0.05238 1.90152 A20 1.87794 -0.00467 -0.00909 -0.00032 -0.00870 1.86924 A21 1.88519 0.00534 0.02600 -0.02767 -0.00020 1.88498 A22 1.88279 -0.00122 0.00487 0.00867 0.01050 1.89329 A23 2.02862 -0.00638 -0.05876 -0.00282 -0.06222 1.96641 A24 1.86120 -0.00280 -0.00129 0.03626 0.03566 1.89686 A25 1.85744 -0.00123 0.00378 0.06346 0.06728 1.92472 A26 1.94092 0.00650 0.02922 -0.07236 -0.04464 1.89628 A27 1.83949 0.00367 0.03368 0.00904 0.04209 1.88158 A28 2.04494 -0.01965 -0.05196 -0.00610 -0.05953 1.98541 A29 1.79377 0.01224 0.03830 0.05942 0.09734 1.89111 A30 1.85595 0.00489 -0.00412 0.01488 0.01257 1.86852 A31 1.87528 0.00338 0.03004 -0.03173 -0.00345 1.87183 A32 2.05958 -0.00991 -0.04269 0.03608 -0.00438 2.05520 A33 1.86503 -0.00143 -0.00172 0.01581 0.01407 1.87910 A34 1.93773 -0.00553 -0.01766 -0.00996 -0.02716 1.91057 A35 1.86107 0.00934 0.03833 -0.02689 0.01077 1.87184 A36 2.02587 -0.00230 -0.01308 0.03171 0.01828 2.04415 A37 1.92055 -0.00144 -0.00666 -0.00719 -0.01371 1.90684 A38 1.86002 0.00485 0.01490 -0.01512 -0.00143 1.85859 A39 1.91695 0.00830 0.02333 -0.07177 -0.04836 1.86859 A40 1.87919 -0.01025 -0.01915 0.05580 0.03621 1.91541 A41 1.85203 0.00066 0.00112 0.00935 0.01087 1.86290 A42 1.90874 0.00031 -0.00007 0.00251 0.00241 1.91116 A43 1.89167 0.00178 0.00160 0.01236 0.01395 1.90562 A44 1.92410 -0.00173 -0.00085 -0.00893 -0.00976 1.91433 A45 1.91187 -0.00059 0.00070 -0.00164 -0.00100 1.91088 A46 1.90838 0.00038 0.00002 0.00090 0.00091 1.90929 A47 1.91896 -0.00015 -0.00139 -0.00509 -0.00644 1.91252 A48 1.92508 -0.00336 -0.01327 0.00984 -0.00336 1.92172 A49 1.92029 0.00038 -0.00896 0.01472 0.00586 1.92615 A50 1.89937 0.00394 0.01308 -0.01420 -0.00117 1.89820 A51 1.90443 -0.00044 -0.00096 0.00025 -0.00049 1.90394 A52 1.90815 -0.00013 0.00442 -0.00729 -0.00294 1.90521 A53 1.90638 -0.00037 0.00567 -0.00357 0.00207 1.90846 A54 1.85266 0.00079 -0.00037 0.00321 0.00256 1.85522 A55 1.89448 -0.00000 -0.00378 -0.00543 -0.00962 1.88486 A56 2.04441 0.00217 0.00610 0.00752 0.01483 2.05924 A57 1.85486 0.00104 0.00105 0.00716 0.00838 1.86324 A58 1.89083 -0.00128 -0.00393 -0.01360 -0.01821 1.87262 A59 1.91677 -0.00265 0.00054 0.00136 0.00189 1.91866 A60 2.04441 0.00389 0.00863 0.00631 0.01540 2.05981 A61 1.90552 -0.00137 -0.00482 -0.01347 -0.01843 1.88709 A62 1.85302 -0.00086 0.00122 0.00540 0.00647 1.85949 A63 1.92273 -0.00231 -0.00312 0.00063 -0.00235 1.92038 A64 1.87531 -0.00084 -0.00290 -0.00328 -0.00665 1.86866 A65 1.85193 0.00143 0.00059 0.00499 0.00568 1.85760 A66 1.85856 0.00083 0.00901 -0.00577 0.00296 1.86152 A67 1.91069 -0.00464 -0.00533 0.00141 -0.00404 1.90666 A68 2.03516 0.00955 -0.00680 -0.01332 -0.01894 2.01622 A69 1.85703 0.00209 -0.00000 0.00775 0.00759 1.86461 A70 1.91925 -0.01128 -0.02230 0.03611 0.01304 1.93228 A71 1.87574 0.00283 0.02529 -0.02371 0.00140 1.87714 A72 2.08625 -0.01951 -0.05433 0.07566 0.02361 2.10987 A73 1.88374 0.00648 0.02672 -0.05154 -0.02653 1.85722 A74 1.84940 0.00777 -0.00025 -0.00005 0.00101 1.85041 A75 1.89060 0.01111 0.03603 -0.05060 -0.01512 1.87548 A76 1.88787 -0.00205 -0.00689 0.00066 -0.00618 1.88170 A77 1.85316 -0.00263 0.00092 0.02430 0.02560 1.87876 A78 1.91280 -0.00012 -0.00126 -0.00190 -0.00316 1.90964 A79 1.89088 0.00162 0.00117 0.00850 0.00966 1.90053 A80 1.90689 0.00061 0.00019 0.00389 0.00406 1.91095 A81 1.92632 -0.00095 -0.00133 -0.00908 -0.01039 1.91593 A82 1.91325 -0.00046 0.00102 0.00109 0.00211 1.91536 A83 1.91347 -0.00067 0.00022 -0.00233 -0.00214 1.91133 D1 0.27964 0.00344 0.00538 -0.02781 -0.02250 0.25713 D2 -3.13029 0.00021 -0.00986 -0.03697 -0.04669 3.10621 D3 2.24903 -0.00252 -0.03442 -0.03957 -0.07399 2.17503 D4 -1.61603 0.00008 -0.00634 0.00030 -0.00601 -1.62204 D5 0.06181 -0.00091 -0.00553 0.03334 0.02780 0.08961 D6 -1.97341 0.00375 0.03679 0.06721 0.10396 -1.86945 D7 -2.84690 0.00100 0.01123 0.04332 0.05445 -2.79245 D8 1.94115 0.00182 0.00518 0.00095 0.00619 1.94734 D9 -1.18319 0.00796 0.05741 -0.02034 0.03696 -1.14623 D10 2.91001 0.00432 0.04939 0.04058 0.09030 3.00030 D11 0.88058 0.00622 0.04215 0.04341 0.08576 0.96635 D12 0.86062 0.00271 0.01598 -0.05478 -0.03898 0.82163 D13 -1.32937 -0.00093 0.00795 0.00614 0.01435 -1.31502 D14 2.92439 0.00097 0.00071 0.00897 0.00982 2.93421 D15 1.75662 0.00628 0.04231 -0.02855 0.01372 1.77033 D16 -0.43337 0.00264 0.03428 0.03237 0.06705 -0.36632 D17 -2.46280 0.00454 0.02704 0.03520 0.06252 -2.40028 D18 -3.01740 0.00537 0.04816 0.00363 0.05156 -2.96584 D19 1.07579 0.00173 0.04014 0.06455 0.10489 1.18069 D20 -0.95363 0.00363 0.03290 0.06738 0.10036 -0.85327 D21 -2.87655 -0.00049 0.00246 -0.00514 -0.00307 -2.87962 D22 1.40102 0.00068 -0.01242 -0.03785 -0.05041 1.35061 D23 -0.79175 -0.00224 -0.01230 0.05423 0.04227 -0.74948 D24 -0.89543 -0.00686 -0.03648 -0.01805 -0.05510 -0.95053 D25 -2.90105 -0.00569 -0.05136 -0.05076 -0.10244 -3.00349 D26 1.18937 -0.00861 -0.05123 0.04132 -0.00976 1.17960 D27 2.47967 -0.00396 -0.02308 -0.00917 -0.03276 2.44691 D28 0.47405 -0.00279 -0.03795 -0.04188 -0.08010 0.39395 D29 -1.71872 -0.00571 -0.03783 0.05020 0.01258 -1.70614 D30 0.96025 -0.00350 -0.02635 -0.03951 -0.06608 0.89417 D31 -1.04536 -0.00233 -0.04122 -0.07222 -0.11343 -1.15879 D32 3.04505 -0.00525 -0.04110 0.01986 -0.02075 3.02430 D33 -0.56124 -0.00457 -0.00501 0.01094 0.00600 -0.55524 D34 -0.40352 -0.00247 0.00091 -0.02958 -0.02885 -0.43238 D35 0.56192 0.00293 0.00262 0.00993 0.01244 0.57436 D36 1.53597 0.00001 0.01694 0.03176 0.04794 1.58391 D37 -2.75517 0.00226 0.02711 0.04229 0.06854 -2.68662 D38 -0.65274 0.01058 0.07127 0.00580 0.07701 -0.57573 D39 -2.57270 -0.00046 0.00726 0.00588 0.01427 -2.55843 D40 -0.58065 0.00179 0.01744 0.01641 0.03487 -0.54578 D41 1.52177 0.01012 0.06159 -0.02009 0.04334 1.56511 D42 -0.54237 -0.00338 0.01351 0.00651 0.02045 -0.52192 D43 1.44968 -0.00113 0.02369 0.01704 0.04105 1.49073 D44 -2.73108 0.00719 0.06785 -0.01945 0.04952 -2.68157 D45 0.33339 -0.00175 -0.02591 -0.01952 -0.04598 0.28741 D46 2.53323 -0.00302 -0.02762 -0.02554 -0.05336 2.47987 D47 -1.76032 -0.00245 -0.02860 -0.02336 -0.05225 -1.81257 D48 -1.90944 0.00291 0.01650 0.00146 0.01729 -1.89215 D49 0.29041 0.00164 0.01479 -0.00455 0.00990 0.30031 D50 2.28004 0.00221 0.01382 -0.00237 0.01101 2.29105 D51 2.36136 0.00399 0.00478 -0.03196 -0.02722 2.33414 D52 -1.72198 0.00271 0.00307 -0.03797 -0.03460 -1.75658 D53 0.26765 0.00328 0.00210 -0.03579 -0.03349 0.23416 D54 3.02871 0.00238 0.01975 -0.01142 0.00727 3.03598 D55 0.92593 0.00262 0.02141 -0.00442 0.01594 0.94187 D56 -1.15784 0.00212 0.02034 -0.00886 0.01041 -1.14743 D57 -1.08130 -0.00340 -0.02956 0.02323 -0.00562 -1.08692 D58 3.09910 -0.00316 -0.02791 0.03023 0.00306 3.10215 D59 1.01533 -0.00366 -0.02897 0.02579 -0.00247 1.01285 D60 0.98444 0.00170 0.00477 -0.01632 -0.01122 0.97322 D61 -1.11835 0.00194 0.00643 -0.00932 -0.00254 -1.12089 D62 3.08106 0.00144 0.00536 -0.01375 -0.00807 3.07300 D63 1.21523 -0.00170 -0.02188 0.00323 -0.01780 1.19743 D64 -0.86814 -0.00222 -0.02364 -0.00354 -0.02638 -0.89452 D65 -2.96920 -0.00211 -0.02243 0.00037 -0.02121 -2.99041 D66 -3.04816 -0.00191 -0.00368 0.01807 0.01307 -3.03510 D67 1.15165 -0.00244 -0.00544 0.01130 0.00449 1.15614 D68 -0.94941 -0.00232 -0.00422 0.01521 0.00965 -0.93975 D69 -0.97479 0.00359 0.03169 -0.01561 0.01661 -0.95818 D70 -3.05816 0.00306 0.02993 -0.02239 0.00803 -3.05013 D71 1.12397 0.00318 0.03114 -0.01847 0.01320 1.13716 D72 1.66700 0.00103 0.03176 0.02834 0.06069 1.72769 D73 -2.62852 0.00262 0.03104 0.03566 0.06712 -2.56140 D74 -0.44650 0.00067 0.03320 0.03863 0.07277 -0.37373 D75 -0.35440 -0.00316 -0.00035 0.03794 0.03673 -0.31768 D76 1.63326 -0.00157 -0.00107 0.04525 0.04315 1.67642 D77 -2.46790 -0.00351 0.00109 0.04822 0.04880 -2.41910 D78 -2.37244 -0.00345 -0.01991 -0.02099 -0.03991 -2.41235 D79 -0.38477 -0.00186 -0.02063 -0.01368 -0.03348 -0.41826 D80 1.79725 -0.00380 -0.01847 -0.01071 -0.02784 1.76941 D81 0.32731 -0.00958 -0.05939 0.00304 -0.05581 0.27150 D82 2.49625 -0.00345 -0.02949 -0.05504 -0.08282 2.41343 D83 -1.80773 0.00016 -0.01606 -0.05054 -0.06513 -1.87286 D84 2.42708 -0.00767 -0.05969 0.01300 -0.04803 2.37905 D85 -1.68717 -0.00155 -0.02979 -0.04508 -0.07504 -1.76221 D86 0.29204 0.00206 -0.01636 -0.04059 -0.05735 0.23469 D87 -1.83575 -0.00836 -0.04315 0.05527 0.00888 -1.82686 D88 0.33319 -0.00224 -0.01325 -0.00282 -0.01813 0.31506 D89 2.31239 0.00137 0.00018 0.00168 -0.00043 2.31196 D90 2.24966 -0.01771 -0.08709 -0.01190 -0.09880 2.15086 D91 -1.84332 -0.00942 -0.07136 -0.09108 -0.16185 -2.00517 D92 0.15737 -0.00676 -0.06539 -0.09180 -0.15663 0.00074 D93 -2.05219 -0.01033 -0.04659 0.06472 0.01736 -2.03483 D94 0.13802 -0.00204 -0.03086 -0.01446 -0.04569 0.09233 D95 2.13870 0.00063 -0.02489 -0.01518 -0.04047 2.09823 D96 -1.10166 -0.00665 -0.02086 0.03528 0.01581 -1.08585 D97 3.07968 -0.00419 -0.00600 0.01921 0.01481 3.09449 D98 0.99153 -0.00639 -0.01552 0.02345 0.00946 1.00100 D99 3.03073 0.00807 0.00257 0.00971 0.01066 3.04138 D100 0.92888 0.01053 0.01743 -0.00636 0.00966 0.93854 D101 -1.15926 0.00833 0.00791 -0.00211 0.00431 -1.15495 D102 -2.51963 -0.00105 0.02499 0.01841 0.04445 -2.47518 D103 -0.51873 -0.00044 0.02707 0.02512 0.05289 -0.46583 D104 1.61457 0.00657 0.05154 -0.01523 0.03798 1.65255 D105 -0.51283 0.00206 0.06375 0.06642 0.12976 -0.38307 D106 1.48808 0.00267 0.06582 0.07313 0.13820 1.62628 D107 -2.66181 0.00968 0.09029 0.03278 0.12329 -2.53853 D108 0.38344 -0.00112 -0.05264 -0.01159 -0.06361 0.31984 D109 -1.80859 -0.00446 -0.05295 0.03479 -0.01847 -1.82706 D110 2.46533 -0.00395 -0.05545 0.03055 -0.02472 2.44061 D111 -1.76463 0.00496 -0.00249 -0.05250 -0.05391 -1.81854 D112 2.32653 0.00161 -0.00280 -0.00612 -0.00878 2.31775 D113 0.31726 0.00212 -0.00530 -0.01036 -0.01503 0.30223 D114 2.49321 0.00418 -0.01276 -0.05072 -0.06248 2.43072 D115 0.30118 0.00084 -0.01307 -0.00434 -0.01734 0.28383 D116 -1.70809 0.00135 -0.01557 -0.00858 -0.02360 -1.73169 D117 0.08358 0.00085 -0.00563 -0.01381 -0.01951 0.06408 D118 -2.10773 0.00163 -0.00316 -0.00081 -0.00430 -2.11203 D119 2.16544 0.00160 -0.00066 -0.00523 -0.00615 2.15930 D120 -2.00982 -0.00066 -0.00618 -0.01248 -0.01849 -2.02830 D121 2.08205 0.00012 -0.00371 0.00052 -0.00328 2.07877 D122 0.07205 0.00009 -0.00121 -0.00391 -0.00513 0.06692 D123 2.25440 0.00025 -0.00553 -0.01415 -0.01933 2.23508 D124 0.06309 0.00103 -0.00306 -0.00115 -0.00412 0.05896 D125 -1.94692 0.00100 -0.00056 -0.00557 -0.00597 -1.95289 D126 0.17770 0.00281 0.02414 -0.03409 -0.01017 0.16753 D127 -1.98792 -0.00101 -0.00082 0.02429 0.02227 -1.96565 D128 2.29368 -0.00258 -0.01717 0.02145 0.00324 2.29692 D129 -1.93956 0.00385 0.03444 -0.04580 -0.01067 -1.95023 D130 2.17800 0.00002 0.00948 0.01257 0.02177 2.19977 D131 0.17642 -0.00154 -0.00687 0.00973 0.00274 0.17916 D132 2.32915 0.00569 0.03273 -0.06072 -0.02742 2.30173 D133 0.16353 0.00187 0.00777 -0.00234 0.00502 0.16855 D134 -1.83805 0.00030 -0.00858 -0.00519 -0.01402 -1.85207 Item Value Threshold Converged? Maximum Force 0.030134 0.000450 NO RMS Force 0.007942 0.000300 NO Maximum Displacement 0.734942 0.001800 NO RMS Displacement 0.139508 0.001200 NO Predicted change in Energy=-8.266685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.275441 0.318474 18.680860 2 16 0 3.932812 1.619767 19.977055 3 16 0 3.768307 -1.369539 18.452285 4 16 0 2.253410 0.452331 20.738380 5 16 0 1.849245 -0.902005 19.342386 6 7 0 6.655428 2.091200 18.204770 7 7 0 6.527476 -0.546601 16.933607 8 8 0 6.454611 -0.261549 19.750572 9 7 0 4.327002 1.390991 16.550104 10 6 0 5.987626 3.167954 17.396059 11 1 0 5.556041 3.872930 18.099341 12 1 0 6.768646 3.688314 16.843846 13 6 0 4.920132 2.740449 16.380451 14 1 0 5.371415 2.812252 15.394041 15 1 0 4.094257 3.444418 16.398309 16 6 0 6.834133 -1.966770 17.247318 17 1 0 5.923693 -2.550832 17.205404 18 1 0 7.257221 -2.028090 18.242503 19 1 0 7.548265 -2.357040 16.522093 20 6 0 2.842158 1.555192 16.674269 21 1 0 2.605705 2.138584 17.549486 22 1 0 2.364138 0.593535 16.752406 23 1 0 2.471013 2.072406 15.788109 24 6 0 7.814750 0.214974 16.849355 25 1 0 8.560602 -0.391498 17.351584 26 1 0 8.105894 0.267442 15.803897 27 6 0 7.865759 1.604649 17.473280 28 1 0 8.123818 2.342814 16.717810 29 1 0 8.679069 1.601991 18.189822 30 6 0 4.602188 0.471037 15.419842 31 1 0 3.700933 -0.111072 15.266571 32 1 0 4.759443 1.053205 14.513487 33 6 0 5.814395 -0.444962 15.595841 34 1 0 6.563542 -0.137186 14.871191 35 1 0 5.507361 -1.453852 15.342920 36 6 0 7.128189 2.676710 19.495997 37 1 0 7.868073 3.450459 19.293429 38 1 0 7.573173 1.892216 20.094462 39 1 0 6.287936 3.104501 20.027658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.275113 0.000000 3 S 2.274442 3.359752 0.000000 4 S 3.658412 2.182410 3.292469 0.000000 5 S 3.696756 3.332175 2.166487 1.986549 0.000000 6 N 2.296428 3.282664 4.513695 5.336931 5.775191 7 N 2.317076 4.548407 3.255245 5.808770 5.273933 8 O 1.694447 3.154380 3.182675 4.374412 4.667568 9 N 2.567090 3.457126 3.398670 4.766815 4.381090 10 C 3.205848 3.644268 5.160411 5.700009 6.122006 11 H 3.612625 3.352227 5.550139 5.438051 6.171345 12 H 4.118264 4.705087 6.096801 6.784272 7.177341 13 C 3.359179 3.894392 4.744597 5.598075 5.609891 14 H 4.126902 4.949305 5.423116 6.622171 6.464581 15 H 4.046821 4.020304 5.243972 5.583684 5.709559 16 C 3.115591 5.360259 3.347824 6.246807 5.511093 17 H 3.290915 5.388836 2.756059 5.913704 4.887377 18 H 3.102575 5.231370 3.556715 6.117190 5.632408 19 H 4.121211 6.389308 4.357624 7.328379 6.523037 20 C 3.387734 3.478806 3.545862 4.252050 3.760657 21 H 3.423492 2.814867 3.804420 3.624446 3.609972 22 H 3.502895 3.729913 2.952107 3.990011 3.034757 23 H 4.394212 4.459709 4.541782 5.213174 4.676173 24 C 3.132605 5.179324 4.631822 6.790388 6.561257 25 H 3.614321 5.688122 5.013402 7.208544 7.018990 26 H 4.036209 6.054638 5.339319 7.657341 7.282455 27 C 3.134046 4.662316 5.156875 6.594481 6.780509 28 H 4.008088 5.358173 5.980004 7.362106 7.535749 29 H 3.670588 5.071634 5.745821 7.007564 7.365113 30 C 3.333284 4.747193 3.644007 5.814117 4.985006 31 H 3.784303 5.023767 3.425938 5.688009 4.546052 32 H 4.262989 5.554718 4.729288 6.737251 5.967441 33 C 3.223452 5.196008 3.633262 6.319134 5.474294 34 H 4.047272 6.006453 4.707044 7.304018 6.542257 35 H 3.786393 5.779407 3.563645 6.582760 5.448126 36 C 3.107797 3.399851 5.361929 5.500442 6.379502 37 H 4.111729 4.393752 6.383415 6.526952 7.427828 38 H 3.123221 3.652430 5.273784 5.548674 6.413785 39 H 3.255911 2.784530 5.370974 4.880219 6.018610 6 7 8 9 10 6 N 0.000000 7 N 2.930909 0.000000 8 O 2.822278 2.832287 0.000000 9 N 2.941051 2.956928 4.183372 0.000000 10 C 1.503121 3.781960 4.186084 2.575056 0.000000 11 H 2.096265 4.672781 4.541795 3.173436 1.085293 12 H 2.101358 4.242726 4.914172 3.365353 1.088901 13 C 2.600176 3.700572 4.767004 1.483787 1.534198 14 H 3.173138 3.871517 5.440673 2.108853 2.124692 15 H 3.413810 4.704821 5.526584 2.072143 2.157959 16 C 4.173221 1.486383 3.052556 4.248103 5.206160 17 H 4.804439 2.110774 3.464184 4.303116 5.722321 18 H 4.163188 2.107260 2.457463 4.810459 5.415461 19 H 4.838947 2.118736 4.001280 4.942171 5.807321 20 C 4.143762 4.250454 5.080748 1.499046 3.607763 21 H 4.102670 4.792684 5.041775 2.126152 3.538437 22 H 4.771533 4.320431 5.143163 2.128308 4.491279 23 H 4.832177 4.962485 6.084201 2.118881 4.018992 24 C 2.588707 1.498056 3.239461 3.692825 3.515303 25 H 3.243672 2.081433 3.194875 4.662939 4.392253 26 H 3.345764 2.104831 4.310778 4.012382 3.928741 27 C 1.495564 2.590391 3.264980 3.663428 2.444845 28 H 2.104883 3.308111 4.332043 3.917896 2.388346 29 H 2.081988 3.289966 3.294986 4.655500 3.213435 30 C 3.820543 2.652133 4.766904 1.483083 3.619149 31 H 4.712967 3.310293 5.264185 2.072586 4.529426 32 H 4.277588 3.397396 5.659437 2.109244 3.780188 33 C 3.734430 1.519353 4.207767 2.548270 4.040292 34 H 4.010848 2.102970 4.882181 3.186877 4.198880 35 H 4.698472 2.096193 4.663289 3.308123 5.080072 36 C 1.494521 4.161302 3.025208 4.263568 2.439661 37 H 2.122091 4.831402 3.998231 4.930154 2.686243 38 H 2.110162 4.127022 2.451151 4.832321 3.379770 39 H 2.117722 4.791772 3.381545 4.344510 2.649439 11 12 13 14 15 11 H 0.000000 12 H 1.755210 0.000000 13 C 2.154408 2.128423 0.000000 14 H 2.911661 2.195831 1.087114 0.000000 15 H 2.283407 2.722195 1.085340 1.743365 0.000000 16 C 6.038341 5.669837 5.154879 5.330407 6.124435 17 H 6.496076 6.306473 5.448425 5.687593 6.319910 18 H 6.143008 5.905270 5.627450 5.924434 6.584356 19 H 6.728238 6.103903 5.736858 5.721255 6.752956 20 C 3.842903 4.471719 2.410216 3.101019 2.283217 21 H 3.466235 4.497741 2.661853 3.570563 2.290459 22 H 4.770420 5.383837 3.358675 3.976377 3.353540 23 H 4.254536 4.711198 2.606787 3.019105 2.211263 24 C 4.477150 3.627458 3.869975 3.851452 4.947204 25 H 5.269903 4.484838 4.899511 4.926145 5.964162 26 H 4.976982 3.817340 4.073973 3.757847 5.151673 27 C 3.297248 2.437519 3.340813 3.464577 4.331806 28 H 3.292926 1.913830 3.245848 3.090059 4.189628 29 H 3.862467 3.132748 4.324293 4.496854 5.255907 30 C 4.434234 4.131852 2.484772 2.464481 3.171181 31 H 5.228602 5.131665 3.295201 3.369359 3.751939 32 H 4.630741 4.051082 2.521541 2.060129 3.116557 33 C 4.997844 4.421773 3.400318 3.293387 4.327830 34 H 5.245669 4.309047 3.641352 3.223930 4.610569 35 H 5.997903 5.503225 4.360444 4.268576 5.206128 36 C 2.419347 2.861209 3.819189 4.464378 4.403385 37 H 2.636251 2.695510 4.204748 4.673953 4.756411 38 H 3.460138 3.799965 4.642413 5.271448 5.307894 39 H 2.201036 3.272397 3.912229 4.732423 4.254404 16 17 18 19 20 16 C 0.000000 17 H 1.082490 0.000000 18 H 1.083124 1.768370 0.000000 19 H 1.090067 1.773049 1.775592 0.000000 20 C 5.354294 5.161143 5.898479 6.121777 0.000000 21 H 5.901258 5.754829 6.283156 6.759813 1.078082 22 H 5.175032 4.771025 5.747658 5.969431 1.076750 23 H 6.122177 5.941722 6.763572 6.777700 1.091118 24 C 2.424870 3.369355 2.698710 2.606410 5.153010 25 H 2.339454 3.411360 2.273977 2.361405 6.078565 26 H 2.948312 3.829998 3.454926 2.777528 5.488420 27 C 3.724291 4.594714 3.762820 4.086629 5.086986 28 H 4.529479 5.387584 4.709616 4.739008 5.340241 29 H 4.126519 5.080070 3.898963 4.442293 6.030640 30 C 3.776792 3.750507 4.611101 4.229935 2.417991 31 H 4.145349 3.827814 5.017800 4.628463 2.344257 32 H 4.571479 4.646609 5.444156 4.841672 2.932055 33 C 2.466403 2.652796 3.404829 2.742314 3.741365 34 H 3.011076 3.418134 3.927144 2.936479 4.468101 35 H 2.377002 2.201259 3.435017 2.524180 4.234400 36 C 5.167682 5.833080 4.870631 5.861673 5.252620 37 H 5.882344 6.644995 5.611781 6.442796 5.975940 38 H 4.852235 5.550506 4.347226 5.551452 5.847547 39 H 5.809167 6.330923 5.519944 6.611040 5.051630 21 22 23 24 25 21 H 0.000000 22 H 1.755239 0.000000 23 H 1.767758 1.768714 0.000000 24 C 5.596840 5.464602 5.756025 0.000000 25 H 6.473120 6.302814 6.752656 1.084590 0.000000 26 H 6.066327 5.828701 5.916927 1.086508 1.742497 27 C 5.287633 5.640021 5.671144 1.524165 2.117126 28 H 5.584172 6.019558 5.735126 2.154188 2.840583 29 H 6.130556 6.554502 6.673041 2.113696 2.165797 30 C 3.361851 2.607604 2.691080 3.525569 4.488277 31 H 3.387060 2.119245 2.559743 4.419842 5.295497 32 H 3.877360 3.310821 2.810755 3.936218 4.958908 33 C 4.559290 3.784229 4.189548 2.451170 3.259929 34 H 5.293096 4.659175 4.740446 2.366997 3.194569 35 H 5.118021 4.007280 4.674623 3.221549 3.805996 36 C 4.952914 5.879038 5.983553 3.679161 4.008019 37 H 5.696918 6.701649 6.581379 4.055206 4.360160 38 H 5.586890 6.323761 6.679010 3.660903 3.703207 39 H 4.542374 5.694595 5.797232 4.558743 4.954634 26 27 28 29 30 26 H 0.000000 27 C 2.152354 0.000000 28 H 2.267758 1.087298 0.000000 29 H 2.793240 1.083934 1.738948 0.000000 30 C 3.530567 4.019027 4.194061 5.056956 0.000000 31 H 4.453725 5.015878 5.262087 6.021778 1.083791 32 H 3.671690 4.325929 4.223879 5.401858 1.088635 33 C 2.408687 3.454529 3.789979 4.373226 1.529535 34 H 1.847299 3.391257 3.463361 4.302732 2.125526 35 H 3.150829 4.410771 4.811533 5.244307 2.128487 36 C 4.515759 2.405142 2.970031 2.294851 5.278325 37 H 4.729164 2.592289 2.815332 2.300542 5.877724 38 H 4.618726 2.653092 3.450801 2.221461 5.718267 39 H 5.403150 3.356178 3.860793 3.369376 5.568559 31 32 33 34 35 31 H 0.000000 32 H 1.744454 0.000000 33 C 2.164861 2.128125 0.000000 34 H 2.889902 2.190834 1.086768 0.000000 35 H 2.252125 2.744572 1.084481 1.752614 0.000000 36 C 6.116033 5.750838 5.165473 5.442947 6.077556 37 H 6.801848 6.185325 5.750135 5.842019 6.725455 38 H 6.505070 6.306210 5.365937 5.693890 6.167730 39 H 6.300829 6.078667 5.697713 6.097020 6.582906 36 37 38 39 36 C 0.000000 37 H 1.089563 0.000000 38 H 1.082406 1.776722 0.000000 39 H 1.082448 1.776404 1.768031 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 -0.028888 0.103545 -0.590467 2 16 0 1.477479 1.720163 -0.048668 3 16 0 1.465821 -1.608595 -0.503823 4 16 0 3.512301 0.958507 -0.254315 5 16 0 3.420514 -0.976811 0.184426 6 7 0 -1.796343 1.484423 -0.097655 7 7 0 -1.782919 -1.410108 -0.557804 8 8 0 -0.340539 0.357110 -2.236593 9 7 0 -0.556590 -0.293540 1.890219 10 6 0 -1.881875 1.849192 1.358024 11 1 0 -1.311537 2.762869 1.491328 12 1 0 -2.924848 2.076367 1.573209 13 6 0 -1.422545 0.805383 2.384299 14 1 0 -2.318409 0.382283 2.831772 15 1 0 -0.874550 1.293690 3.183811 16 6 0 -1.577477 -2.375339 -1.669314 17 1 0 -0.717404 -2.996458 -1.454206 18 1 0 -1.407374 -1.828530 -2.588674 19 1 0 -2.460830 -3.004919 -1.776844 20 6 0 0.708602 -0.276932 2.694056 21 1 0 1.230177 0.654738 2.545014 22 1 0 1.349893 -1.090411 2.400136 23 1 0 0.454692 -0.380235 3.750179 24 6 0 -3.058866 -0.663551 -0.800257 25 1 0 -3.294613 -0.796839 -1.850492 26 1 0 -3.847530 -1.155133 -0.237357 27 6 0 -3.075708 0.834283 -0.518673 28 1 0 -3.833326 1.064650 0.226419 29 1 0 -3.385554 1.326464 -1.433368 30 6 0 -1.169827 -1.638364 2.012376 31 1 0 -0.374817 -2.317605 2.297320 32 1 0 -1.887773 -1.632335 2.830695 33 6 0 -1.895446 -2.147447 0.765866 34 1 0 -2.955213 -2.194539 1.001965 35 1 0 -1.556006 -3.159506 0.574513 36 6 0 -1.652788 2.734754 -0.903666 37 1 0 -2.536092 3.357674 -0.766213 38 1 0 -1.551129 2.468817 -1.947958 39 1 0 -0.771435 3.273637 -0.580379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4027218 0.2430491 0.2267928 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2423.0126553863 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53246 LenP2D= 106953. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 3.78D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Lowest energy guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999107 -0.029473 0.030118 0.003044 Ang= -4.84 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998862 0.027862 -0.038105 -0.006799 Ang= 5.47 deg. 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 19783872. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 477. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2227 1846. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 477. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1879 1328. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.02048 SCF Done: E(RMN15L) = -2255.43205526 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0236 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53246 LenP2D= 106953. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.003364541 -0.002320722 0.008656273 2 16 -0.002135931 0.002914947 -0.005252025 3 16 -0.002996673 -0.001595233 -0.002397202 4 16 0.000691741 0.002674453 0.010053787 5 16 -0.002975089 -0.002685042 -0.007551482 6 7 -0.007010157 -0.001131902 -0.009289157 7 7 -0.015013157 0.020238173 -0.008157816 8 8 -0.000898976 0.001420328 -0.004820063 9 7 -0.003607114 -0.006044650 0.018811731 10 6 -0.001146314 -0.003099387 0.012827718 11 1 -0.005492615 0.004391404 0.009021117 12 1 0.005277734 0.009691701 -0.001247387 13 6 0.007165272 -0.012879207 -0.002963322 14 1 0.002084495 -0.001862696 -0.012008173 15 1 -0.003025199 0.011430198 0.001337243 16 6 0.000783827 0.006263855 -0.008193722 17 1 -0.009023763 -0.005154553 -0.000387263 18 1 0.003853931 0.000558430 0.008922960 19 1 0.006656139 -0.004525729 -0.007572902 20 6 0.013936436 0.000883541 -0.008209121 21 1 -0.001141509 0.007593341 0.011155206 22 1 -0.004625710 -0.013412595 0.002541273 23 1 -0.004540413 0.004051595 -0.009116753 24 6 -0.003986473 -0.011820264 0.005191282 25 1 0.006777303 -0.006735041 0.005703872 26 1 0.005752792 0.000367298 -0.007884210 27 6 -0.003562060 0.002682405 0.003124054 28 1 0.003293008 0.005624114 -0.006879578 29 1 0.008381008 -0.000081504 0.006531565 30 6 -0.001492773 0.010322371 0.014361607 31 1 -0.006655238 -0.009230894 0.000769495 32 1 -0.001114413 0.005540196 -0.009786266 33 6 0.010762878 -0.008589221 0.007208531 34 1 0.006075602 -0.002035348 -0.007768541 35 1 -0.003386164 -0.009880443 -0.003957705 36 6 -0.003429894 0.001489006 -0.010566136 37 1 0.006873516 0.008511221 -0.001891768 38 1 0.003957628 -0.007722840 0.004737233 39 1 -0.008428215 0.004158693 0.004945644 ------------------------------------------------------------------- Cartesian Forces: Max 0.020238173 RMS 0.007094113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017579291 RMS 0.004631663 Search for a local minimum. Step number 6 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 DE= -1.28D-02 DEPred=-8.27D-03 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 7.1352D-01 1.5546D+00 Trust test= 1.54D+00 RLast= 5.18D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00606 0.00663 0.00829 0.01078 Eigenvalues --- 0.01155 0.01344 0.01476 0.01685 0.01808 Eigenvalues --- 0.01868 0.02078 0.02500 0.03117 0.03251 Eigenvalues --- 0.03349 0.04158 0.04289 0.04490 0.04568 Eigenvalues --- 0.04702 0.05515 0.05621 0.05810 0.05837 Eigenvalues --- 0.05996 0.06002 0.06057 0.06068 0.06250 Eigenvalues --- 0.06292 0.06373 0.06683 0.06819 0.07061 Eigenvalues --- 0.07427 0.07606 0.07813 0.08315 0.08841 Eigenvalues --- 0.09414 0.09777 0.09804 0.09903 0.10048 Eigenvalues --- 0.10221 0.10241 0.10357 0.10417 0.10494 Eigenvalues --- 0.11371 0.11574 0.12317 0.13341 0.13630 Eigenvalues --- 0.14222 0.15946 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16011 Eigenvalues --- 0.16317 0.16929 0.17577 0.18180 0.18230 Eigenvalues --- 0.19077 0.20223 0.21337 0.22083 0.24274 Eigenvalues --- 0.29251 0.31976 0.32266 0.34256 0.34825 Eigenvalues --- 0.35596 0.36364 0.37029 0.37779 0.38825 Eigenvalues --- 0.44788 0.48000 0.49534 0.50143 0.52712 Eigenvalues --- 0.52805 0.53150 0.53252 0.53298 0.53366 Eigenvalues --- 0.53447 0.53490 0.53625 0.53773 0.53899 Eigenvalues --- 0.54005 0.54457 0.54876 0.55002 0.55083 Eigenvalues --- 0.55136 0.55465 0.55614 0.55758 0.55855 Eigenvalues --- 0.75930 RFO step: Lambda=-3.18274207D-02 EMin= 2.89966523D-03 Quartic linear search produced a step of -0.41370. Iteration 1 RMS(Cart)= 0.08142769 RMS(Int)= 0.00309152 Iteration 2 RMS(Cart)= 0.00441457 RMS(Int)= 0.00079024 Iteration 3 RMS(Cart)= 0.00001026 RMS(Int)= 0.00079021 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29934 0.00091 0.00160 0.00559 0.00696 4.30630 R2 4.29807 0.00294 0.00177 0.02504 0.02677 4.32485 R3 4.33962 0.00292 0.01042 0.04177 0.05309 4.39271 R4 4.37864 0.00495 0.01187 0.03902 0.05152 4.43016 R5 3.20204 -0.00415 0.00178 -0.00749 -0.00570 3.19634 R6 4.12416 0.00265 0.00385 0.01988 0.02367 4.14783 R7 4.09407 0.00157 0.00627 0.01610 0.02257 4.11663 R8 3.75403 0.00859 0.00615 0.03629 0.04259 3.79662 R9 2.84049 -0.00789 -0.00875 0.00068 -0.00784 2.83265 R10 2.82621 0.00876 0.01707 0.02296 0.03945 2.86566 R11 2.82423 -0.00021 0.00456 0.00083 0.00539 2.82963 R12 2.80886 0.00167 0.00391 0.01278 0.01669 2.82554 R13 2.83092 0.00375 0.01008 0.00824 0.01877 2.84969 R14 2.87116 -0.01014 -0.01232 -0.01615 -0.02787 2.84329 R15 2.80395 0.00725 0.01681 0.00949 0.02521 2.82916 R16 2.83279 -0.00399 -0.00535 0.00398 -0.00137 2.83141 R17 2.80262 0.00246 0.01160 0.00481 0.01561 2.81823 R18 2.05091 0.01088 0.01479 0.03212 0.04691 2.09781 R19 2.05772 0.00905 0.01349 0.03246 0.04595 2.10367 R20 2.89921 0.00301 0.00631 0.03695 0.04228 2.94149 R21 2.05435 0.01164 0.01415 0.03544 0.04960 2.10394 R22 2.05099 0.00974 0.01423 0.03161 0.04585 2.09684 R23 2.04561 0.01039 0.01432 0.03258 0.04690 2.09251 R24 2.04681 0.00967 0.01402 0.03200 0.04602 2.09283 R25 2.05993 0.01102 0.01428 0.03622 0.05050 2.11043 R26 2.03728 0.01342 0.01764 0.03431 0.05195 2.08923 R27 2.03476 0.01422 0.01882 0.03385 0.05268 2.08744 R28 2.06191 0.01087 0.01326 0.03696 0.05022 2.11213 R29 2.04958 0.01107 0.01442 0.03317 0.04760 2.09718 R30 2.05320 0.00915 0.01318 0.03268 0.04587 2.09907 R31 2.88025 0.01297 0.01606 0.05102 0.06692 2.94718 R32 2.05469 0.00938 0.01407 0.03214 0.04621 2.10091 R33 2.04834 0.01060 0.01336 0.03302 0.04637 2.09471 R34 2.04807 0.01039 0.01526 0.03013 0.04539 2.09346 R35 2.05722 0.01095 0.01338 0.03631 0.04969 2.10692 R36 2.89040 0.00633 0.00694 0.04404 0.05095 2.94135 R37 2.05369 0.00879 0.01311 0.03183 0.04494 2.09863 R38 2.04937 0.01108 0.01461 0.03294 0.04755 2.09692 R39 2.05898 0.01107 0.01391 0.03668 0.05059 2.10957 R40 2.04545 0.00984 0.01360 0.03196 0.04556 2.09101 R41 2.04553 0.01061 0.01482 0.03264 0.04745 2.09298 A1 1.66162 0.00182 0.00235 0.00262 0.00468 1.66631 A2 1.60202 -0.00277 -0.00100 0.01288 0.01232 1.61434 A3 2.86519 0.00114 0.00048 0.00617 0.00691 2.87210 A4 1.82017 0.00215 0.01237 0.01541 0.02788 1.84804 A5 2.82492 0.00033 -0.00054 -0.00534 -0.00604 2.81888 A6 1.57599 -0.00320 -0.00369 0.00114 -0.00248 1.57351 A7 1.84474 0.00245 0.01085 0.01036 0.02089 1.86563 A8 1.37674 0.00425 0.00233 -0.01394 -0.01174 1.36500 A9 1.54773 -0.00269 -0.01399 -0.01814 -0.03264 1.51510 A10 1.54301 -0.00295 -0.01414 -0.02617 -0.04061 1.50240 A11 1.92507 -0.00016 -0.00071 -0.01033 -0.01261 1.91245 A12 1.96656 -0.00223 -0.00245 -0.00701 -0.01024 1.95632 A13 1.85054 -0.00273 -0.00267 -0.01603 -0.01924 1.83129 A14 1.82929 0.00132 0.00395 -0.00504 -0.00132 1.82797 A15 1.97964 -0.00237 -0.01752 0.02068 0.00265 1.98229 A16 1.91408 -0.00290 -0.00280 -0.00376 -0.00822 1.90586 A17 1.88957 0.00537 0.01288 -0.00630 0.00679 1.89635 A18 1.90651 0.00791 0.03237 0.03410 0.06637 1.97288 A19 1.90152 -0.00634 -0.02230 -0.05018 -0.07283 1.82870 A20 1.86924 -0.00176 -0.00239 0.00375 0.00251 1.87175 A21 1.88498 0.00551 0.01721 -0.00106 0.01701 1.90199 A22 1.89329 -0.00182 -0.00114 -0.00376 -0.00860 1.88469 A23 1.96641 -0.00205 -0.01295 0.03817 0.02314 1.98955 A24 1.89686 -0.00410 -0.01560 -0.03987 -0.05396 1.84290 A25 1.92472 -0.00702 -0.02534 -0.06174 -0.08593 1.83878 A26 1.89628 0.00932 0.03771 0.06561 0.10172 1.99800 A27 1.88158 0.00303 0.00477 -0.03539 -0.03260 1.84898 A28 1.98541 -0.00304 -0.00959 0.00213 -0.01087 1.97453 A29 1.89111 -0.00386 -0.01505 -0.05978 -0.07614 1.81496 A30 1.86852 0.00245 -0.00791 -0.00034 -0.00792 1.86060 A31 1.87183 0.00284 0.02121 0.00469 0.02584 1.89767 A32 2.05520 -0.00955 -0.02630 -0.01266 -0.03894 2.01625 A33 1.87910 -0.00223 -0.00695 -0.00860 -0.01567 1.86342 A34 1.91057 0.00083 -0.00040 0.00389 0.00373 1.91430 A35 1.87184 0.00600 0.02079 0.01278 0.03357 1.90541 A36 2.04415 -0.00385 -0.01617 -0.01574 -0.03511 2.00904 A37 1.90684 -0.00080 0.00129 0.02345 0.02461 1.93146 A38 1.85859 0.00512 0.01041 -0.00126 0.00693 1.86552 A39 1.86859 0.00798 0.03537 0.04941 0.08551 1.95411 A40 1.91541 -0.00760 -0.02759 -0.05286 -0.08059 1.83482 A41 1.86290 -0.00083 -0.00376 -0.00277 -0.00535 1.85755 A42 1.91116 -0.00070 -0.00104 -0.00304 -0.00410 1.90706 A43 1.90562 -0.00156 -0.00471 -0.00693 -0.01166 1.89396 A44 1.91433 0.00104 0.00348 0.00474 0.00823 1.92256 A45 1.91088 0.00085 0.00087 -0.00002 0.00081 1.91169 A46 1.90929 -0.00013 -0.00036 0.00022 -0.00014 1.90915 A47 1.91252 0.00050 0.00175 0.00502 0.00678 1.91931 A48 1.92172 -0.00262 -0.00735 -0.00360 -0.01096 1.91077 A49 1.92615 -0.00253 -0.00832 -0.00425 -0.01257 1.91358 A50 1.89820 0.00232 0.00910 0.00563 0.01473 1.91292 A51 1.90394 0.00128 -0.00043 -0.00091 -0.00133 1.90261 A52 1.90521 0.00093 0.00413 0.00344 0.00756 1.91277 A53 1.90846 0.00066 0.00288 -0.00020 0.00268 1.91114 A54 1.85522 -0.00050 -0.00130 0.00055 -0.00101 1.85422 A55 1.88486 0.00156 0.00149 0.01523 0.01648 1.90134 A56 2.05924 -0.00017 -0.00212 -0.01320 -0.01448 2.04476 A57 1.86324 -0.00054 -0.00278 -0.00482 -0.00748 1.85576 A58 1.87262 0.00101 0.00495 0.00649 0.01072 1.88334 A59 1.91866 -0.00140 -0.00042 -0.00391 -0.00406 1.91460 A60 2.05981 0.00033 -0.00069 -0.01214 -0.01349 2.04632 A61 1.88709 0.00180 0.00445 0.01819 0.02280 1.90990 A62 1.85949 -0.00081 -0.00188 -0.00526 -0.00698 1.85251 A63 1.92038 -0.00127 -0.00109 0.00199 0.00155 1.92194 A64 1.86866 0.00007 0.00084 -0.00128 -0.00082 1.86785 A65 1.85760 -0.00020 -0.00196 -0.00139 -0.00340 1.85420 A66 1.86152 0.00028 0.00470 -0.00590 -0.00143 1.86009 A67 1.90666 -0.00385 -0.00184 0.00834 0.00627 1.91293 A68 2.01622 0.00756 0.00336 0.01879 0.02215 2.03837 A69 1.86461 0.00130 -0.00314 0.00027 -0.00282 1.86180 A70 1.93228 -0.00722 -0.02008 -0.02882 -0.04882 1.88346 A71 1.87714 0.00150 0.01608 0.00637 0.02189 1.89904 A72 2.10987 -0.01758 -0.04555 -0.04057 -0.08497 2.02489 A73 1.85722 0.00726 0.02857 0.03139 0.05960 1.91682 A74 1.85041 0.00436 -0.00058 0.00530 0.00299 1.85340 A75 1.87548 0.00765 0.02998 0.03573 0.06666 1.94214 A76 1.88170 0.00279 -0.00198 -0.01500 -0.01880 1.86290 A77 1.87876 -0.00383 -0.00998 -0.01655 -0.02606 1.85270 A78 1.90964 0.00060 0.00048 0.00378 0.00426 1.91390 A79 1.90053 -0.00124 -0.00323 -0.00419 -0.00742 1.89311 A80 1.91095 -0.00043 -0.00156 -0.00267 -0.00423 1.90672 A81 1.91593 0.00059 0.00343 0.00585 0.00928 1.92521 A82 1.91536 -0.00022 -0.00020 -0.00350 -0.00370 1.91166 A83 1.91133 0.00069 0.00103 0.00072 0.00173 1.91306 D1 0.25713 0.00276 0.01285 0.06236 0.07513 0.33226 D2 3.10621 0.00270 0.01282 0.06305 0.07609 -3.10089 D3 2.17503 -0.00131 0.00795 0.08521 0.09317 2.26820 D4 -1.62204 -0.00072 -0.00169 0.04801 0.04640 -1.57564 D5 0.08961 -0.00077 -0.01514 -0.03545 -0.05055 0.03906 D6 -1.86945 0.00237 -0.01878 -0.08184 -0.10055 -1.97000 D7 -2.79245 -0.00146 -0.01513 -0.04342 -0.05875 -2.85121 D8 1.94734 0.00251 0.00085 -0.01653 -0.01549 1.93185 D9 -1.14623 0.00605 0.02252 -0.01689 0.00551 -1.14072 D10 3.00030 -0.00039 -0.00483 -0.07269 -0.07723 2.92307 D11 0.96635 0.00027 -0.00773 -0.07155 -0.07952 0.88682 D12 0.82163 0.00358 0.02665 0.02797 0.05436 0.87599 D13 -1.31502 -0.00286 -0.00070 -0.02782 -0.02838 -1.34340 D14 2.93421 -0.00220 -0.00359 -0.02669 -0.03068 2.90353 D15 1.77033 0.00648 0.02219 -0.00876 0.01343 1.78376 D16 -0.36632 0.00004 -0.00516 -0.06456 -0.06931 -0.43563 D17 -2.40028 0.00070 -0.00806 -0.06342 -0.07161 -2.47189 D18 -2.96584 0.00392 0.01039 -0.03163 -0.02110 -2.98695 D19 1.18069 -0.00252 -0.01696 -0.08743 -0.10384 1.07684 D20 -0.85327 -0.00186 -0.01986 -0.08629 -0.10614 -0.95941 D21 -2.87962 0.00150 0.00289 0.00856 0.01149 -2.86813 D22 1.35061 0.00434 0.01268 0.05843 0.07073 1.42134 D23 -0.74948 -0.00483 -0.02558 -0.04541 -0.07038 -0.81986 D24 -0.95053 -0.00195 -0.00123 0.03125 0.03008 -0.92046 D25 -3.00349 0.00089 0.00856 0.08112 0.08932 -2.91418 D26 1.17960 -0.00828 -0.02970 -0.02272 -0.05179 1.12781 D27 2.44691 -0.00167 -0.00165 0.02863 0.02686 2.47377 D28 0.39395 0.00117 0.00815 0.07850 0.08609 0.48005 D29 -1.70614 -0.00800 -0.03011 -0.02535 -0.05501 -1.76115 D30 0.89417 0.00060 0.00999 0.04165 0.05152 0.94569 D31 -1.15879 0.00343 0.01978 0.09152 0.11076 -1.04803 D32 3.02430 -0.00573 -0.01848 -0.01232 -0.03035 2.99396 D33 -0.55524 -0.00276 -0.00578 -0.07127 -0.07644 -0.63167 D34 -0.43238 -0.00123 0.01253 -0.00359 0.00887 -0.42350 D35 0.57436 0.00272 -0.00342 0.04433 0.04071 0.61507 D36 1.58391 -0.00023 -0.00868 -0.06819 -0.07717 1.50674 D37 -2.68662 -0.00022 -0.01050 -0.07600 -0.08673 -2.77335 D38 -0.57573 0.00349 0.01507 -0.06400 -0.04908 -0.62481 D39 -2.55843 0.00023 -0.00112 -0.03356 -0.03406 -2.59249 D40 -0.54578 0.00023 -0.00294 -0.04138 -0.04362 -0.58940 D41 1.56511 0.00394 0.02263 -0.02937 -0.00597 1.55914 D42 -0.52192 -0.00103 0.00044 -0.03825 -0.03825 -0.56017 D43 1.49073 -0.00102 -0.00138 -0.04606 -0.04781 1.44291 D44 -2.68157 0.00269 0.02419 -0.03405 -0.01016 -2.69172 D45 0.28741 -0.00100 0.00196 0.04210 0.04351 0.33092 D46 2.47987 -0.00089 0.00389 0.05149 0.05524 2.53511 D47 -1.81257 -0.00067 0.00278 0.05588 0.05858 -1.75399 D48 -1.89215 -0.00144 0.00372 -0.00452 -0.00165 -1.89380 D49 0.30031 -0.00132 0.00564 0.00487 0.01009 0.31040 D50 2.29105 -0.00111 0.00454 0.00926 0.01343 2.30448 D51 2.33414 0.00285 0.01441 0.03472 0.04859 2.38273 D52 -1.75658 0.00296 0.01634 0.04412 0.06032 -1.69626 D53 0.23416 0.00318 0.01524 0.04851 0.06367 0.29783 D54 3.03598 0.00101 0.01000 0.00960 0.01881 3.05479 D55 0.94187 0.00069 0.00750 0.00275 0.00946 0.95133 D56 -1.14743 0.00085 0.00909 0.00599 0.01428 -1.13315 D57 -1.08692 -0.00247 -0.01714 -0.00043 -0.01722 -1.10414 D58 3.10215 -0.00279 -0.01964 -0.00728 -0.02657 3.07559 D59 1.01285 -0.00263 -0.01806 -0.00404 -0.02175 0.99110 D60 0.97322 0.00255 0.00778 0.01533 0.02355 0.99677 D61 -1.12089 0.00223 0.00528 0.00847 0.01421 -1.10668 D62 3.07300 0.00239 0.00687 0.01172 0.01902 3.09202 D63 1.19743 -0.00103 -0.00704 0.00306 -0.00329 1.19414 D64 -0.89452 -0.00069 -0.00465 0.00913 0.00514 -0.88939 D65 -2.99041 -0.00098 -0.00599 0.00437 -0.00094 -2.99136 D66 -3.03510 -0.00238 -0.00783 -0.02360 -0.03320 -3.06830 D67 1.15614 -0.00205 -0.00544 -0.01753 -0.02477 1.13137 D68 -0.93975 -0.00233 -0.00678 -0.02229 -0.03085 -0.97061 D69 -0.95818 0.00233 0.01400 -0.00443 0.01069 -0.94749 D70 -3.05013 0.00267 0.01639 0.00164 0.01912 -3.03101 D71 1.13716 0.00238 0.01505 -0.00313 0.01304 1.15020 D72 1.72769 0.00002 -0.00419 -0.07994 -0.08382 1.64386 D73 -2.56140 -0.00012 -0.00733 -0.07811 -0.08521 -2.64662 D74 -0.37373 -0.00080 -0.00824 -0.08026 -0.08762 -0.46135 D75 -0.31768 -0.00328 -0.01542 -0.05471 -0.07101 -0.38868 D76 1.67642 -0.00342 -0.01856 -0.05288 -0.07239 1.60402 D77 -2.41910 -0.00410 -0.01947 -0.05503 -0.07480 -2.49390 D78 -2.41235 0.00213 0.00340 0.00472 0.00940 -2.40295 D79 -0.41826 0.00199 0.00027 0.00655 0.00801 -0.41025 D80 1.76941 0.00131 -0.00065 0.00440 0.00560 1.77502 D81 0.27150 -0.00314 -0.01602 0.03231 0.01695 0.28846 D82 2.41343 0.00102 0.01484 0.07999 0.09586 2.50929 D83 -1.87286 0.00192 0.01637 0.07770 0.09508 -1.77778 D84 2.37905 -0.00243 -0.01944 0.01328 -0.00619 2.37286 D85 -1.76221 0.00173 0.01143 0.06096 0.07272 -1.68949 D86 0.23469 0.00262 0.01295 0.05867 0.07194 0.30663 D87 -1.82686 -0.00590 -0.03209 -0.03179 -0.06681 -1.89367 D88 0.31506 -0.00173 -0.00123 0.01589 0.01210 0.32716 D89 2.31196 -0.00084 0.00030 0.01360 0.01132 2.32328 D90 2.15086 -0.00555 -0.01648 0.03638 0.02015 2.17101 D91 -2.00517 0.00167 0.01996 0.11033 0.13020 -1.87496 D92 0.00074 0.00299 0.02174 0.11791 0.14003 0.14077 D93 -2.03483 -0.01021 -0.03786 -0.06222 -0.10004 -2.13487 D94 0.09233 -0.00299 -0.00142 0.01173 0.01001 0.10233 D95 2.09823 -0.00167 0.00035 0.01931 0.01984 2.11807 D96 -1.08585 -0.00201 -0.02028 -0.01484 -0.03401 -1.11986 D97 3.09449 -0.00029 -0.01008 -0.00864 -0.01761 3.07688 D98 1.00100 -0.00102 -0.01413 -0.00934 -0.02236 0.97864 D99 3.04138 0.00216 -0.00272 0.04035 0.03652 3.07791 D100 0.93854 0.00389 0.00748 0.04655 0.05292 0.99146 D101 -1.15495 0.00316 0.00343 0.04585 0.04817 -1.10678 D102 -2.47518 -0.00009 -0.00194 -0.07052 -0.07286 -2.54804 D103 -0.46583 -0.00032 -0.00406 -0.06919 -0.07381 -0.53964 D104 1.65255 0.00397 0.01822 -0.04125 -0.02316 1.62938 D105 -0.38307 -0.00088 -0.01170 -0.15562 -0.16714 -0.55021 D106 1.62628 -0.00112 -0.01383 -0.15429 -0.16809 1.45819 D107 -2.53853 0.00317 0.00846 -0.12635 -0.11744 -2.65597 D108 0.31984 0.00174 -0.00835 0.09080 0.08202 0.40185 D109 -1.82706 -0.00098 -0.02723 0.03074 0.00307 -1.82399 D110 2.44061 -0.00045 -0.02629 0.03414 0.00890 2.44951 D111 -1.81854 0.00492 0.02066 0.09752 0.11779 -1.70075 D112 2.31775 0.00220 0.00179 0.03746 0.03884 2.35659 D113 0.30223 0.00272 0.00273 0.04086 0.04467 0.34690 D114 2.43072 0.00382 0.01745 0.09862 0.11558 2.54631 D115 0.28383 0.00109 -0.00143 0.03856 0.03664 0.32047 D116 -1.73169 0.00162 -0.00049 0.04197 0.04247 -1.68922 D117 0.06408 0.00136 0.00436 0.02680 0.03095 0.09502 D118 -2.11203 -0.00028 -0.00030 0.00952 0.00879 -2.10324 D119 2.15930 0.00057 0.00211 0.01085 0.01247 2.17176 D120 -2.02830 0.00133 0.00358 0.02971 0.03349 -1.99481 D121 2.07877 -0.00031 -0.00108 0.01243 0.01134 2.09011 D122 0.06692 0.00054 0.00133 0.01375 0.01501 0.08193 D123 2.23508 0.00214 0.00436 0.03387 0.03857 2.27365 D124 0.05896 0.00050 -0.00031 0.01659 0.01642 0.07539 D125 -1.95289 0.00135 0.00210 0.01791 0.02010 -1.93279 D126 0.16753 0.00382 0.02010 0.02159 0.04046 0.20800 D127 -1.96565 0.00000 -0.00975 -0.02386 -0.03453 -2.00018 D128 2.29692 -0.00084 -0.01264 -0.01518 -0.02792 2.26901 D129 -1.95023 0.00360 0.02709 0.03840 0.06489 -1.88534 D130 2.19977 -0.00021 -0.00277 -0.00705 -0.01010 2.18967 D131 0.17916 -0.00106 -0.00566 0.00163 -0.00349 0.17567 D132 2.30173 0.00508 0.03289 0.04997 0.08234 2.38407 D133 0.16855 0.00126 0.00304 0.00452 0.00735 0.17590 D134 -1.85207 0.00042 0.00015 0.01320 0.01396 -1.83810 Item Value Threshold Converged? Maximum Force 0.017579 0.000450 NO RMS Force 0.004632 0.000300 NO Maximum Displacement 0.325589 0.001800 NO RMS Displacement 0.081886 0.001200 NO Predicted change in Energy=-1.781070D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.256872 0.327769 18.666589 2 16 0 3.920666 1.604799 19.999505 3 16 0 3.748875 -1.375003 18.413112 4 16 0 2.338428 0.355502 20.867561 5 16 0 1.864127 -0.957102 19.422384 6 7 0 6.663280 2.116162 18.190076 7 7 0 6.523409 -0.520187 16.885362 8 8 0 6.490214 -0.252960 19.667865 9 7 0 4.358114 1.391991 16.606821 10 6 0 5.998863 3.210046 17.409762 11 1 0 5.509494 3.876151 18.150827 12 1 0 6.783893 3.815265 16.903117 13 6 0 4.954049 2.742133 16.355089 14 1 0 5.351481 2.808872 15.317225 15 1 0 4.125846 3.477544 16.421907 16 6 0 6.814328 -1.964568 17.139905 17 1 0 5.873763 -2.544656 17.069422 18 1 0 7.235274 -2.064190 18.159409 19 1 0 7.544061 -2.348649 16.386780 20 6 0 2.874272 1.597004 16.640653 21 1 0 2.611051 2.244908 17.496942 22 1 0 2.367406 0.622524 16.757581 23 1 0 2.540586 2.079328 15.689204 24 6 0 7.863518 0.171204 16.896299 25 1 0 8.547322 -0.486426 17.472094 26 1 0 8.260919 0.203640 15.859546 27 6 0 7.924215 1.596110 17.527368 28 1 0 8.276965 2.333407 16.773742 29 1 0 8.699235 1.567455 18.319351 30 6 0 4.564938 0.440432 15.477279 31 1 0 3.665259 -0.204819 15.438865 32 1 0 4.596407 1.003034 14.515217 33 6 0 5.814252 -0.484365 15.558844 34 1 0 6.539615 -0.254055 14.750066 35 1 0 5.459177 -1.518522 15.369762 36 6 0 7.072269 2.760305 19.478463 37 1 0 7.819228 3.564740 19.275629 38 1 0 7.511636 1.984753 20.134091 39 1 0 6.179989 3.198224 19.967083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.278797 0.000000 3 S 2.288611 3.380145 0.000000 4 S 3.655457 2.194936 3.317881 0.000000 5 S 3.705784 3.335529 2.178428 2.009086 0.000000 6 N 2.324521 3.325276 4.553212 5.382676 5.830558 7 N 2.344337 4.581236 3.280666 5.842843 5.323184 8 O 1.691429 3.188076 3.216881 4.364267 4.685804 9 N 2.486559 3.427383 3.360077 4.827769 4.434592 10 C 3.230741 3.688156 5.204982 5.788229 6.205789 11 H 3.594557 3.331820 5.544655 5.461802 6.185943 12 H 4.195742 4.761496 6.199218 6.888319 7.302485 13 C 3.356171 3.955146 4.758016 5.735843 5.713165 14 H 4.169300 5.041902 5.445886 6.775231 6.572407 15 H 4.029752 4.043326 5.258729 5.718904 5.812429 16 C 3.164055 5.412114 3.371297 6.269915 5.543391 17 H 3.343998 5.442238 2.772857 5.944356 4.912631 18 H 3.145278 5.275800 3.562909 6.096565 5.627608 19 H 4.194279 6.466106 4.411059 7.381629 6.588850 20 C 3.375227 3.518080 3.569226 4.437929 3.909205 21 H 3.470427 2.896144 3.903559 3.873661 3.810261 22 H 3.475659 3.726600 2.939278 4.118747 3.138420 23 H 4.394426 4.550658 4.562022 5.461486 4.859438 24 C 3.154845 5.218349 4.649921 6.806726 6.606579 25 H 3.593994 5.671594 4.969927 7.126599 6.977841 26 H 4.113295 6.159570 5.419534 7.757524 7.413507 27 C 3.165633 4.705310 5.200530 6.625482 6.843584 28 H 4.089794 5.469348 6.078112 7.479151 7.679014 29 H 3.675223 5.065475 5.759594 6.958598 7.369449 30 C 3.265450 4.713955 3.546954 5.832642 4.981098 31 H 3.638005 4.913184 3.197259 5.616510 4.436038 32 H 4.257474 5.558431 4.644024 6.772743 5.948763 33 C 3.260109 5.260204 3.633987 6.400719 5.545621 34 H 4.162103 6.153929 4.739479 7.446159 6.647182 35 H 3.784017 5.792812 3.493953 6.593697 5.446405 36 C 3.141980 3.396952 5.411164 5.488345 6.398985 37 H 4.173078 4.423139 6.458543 6.547720 7.478758 38 H 3.159607 3.613523 5.329925 5.473072 6.407448 39 H 3.283739 2.764886 5.407361 4.863078 6.015821 6 7 8 9 10 6 N 0.000000 7 N 2.944857 0.000000 8 O 2.797597 2.795503 0.000000 9 N 2.888756 2.902156 4.076972 0.000000 10 C 1.498974 3.803259 4.163276 2.577226 0.000000 11 H 2.104833 4.685852 4.506969 3.143355 1.110115 12 H 2.134892 4.343306 4.927527 3.441576 1.113216 13 C 2.584664 3.658799 4.722803 1.497127 1.556571 14 H 3.233255 3.862007 5.440551 2.158098 2.226826 15 H 3.379106 4.684544 5.481162 2.106579 2.134387 16 C 4.216401 1.495213 3.070055 4.193287 5.245421 17 H 4.858233 2.134103 3.519061 4.243629 5.766115 18 H 4.219415 2.124593 2.472066 4.757496 5.468844 19 H 4.895119 2.152577 4.033364 4.918441 5.859455 20 C 4.126357 4.225941 5.065709 1.498320 3.599514 21 H 4.113098 4.829733 5.099034 2.138226 3.523686 22 H 4.768389 4.312131 5.121891 2.139563 4.506450 23 H 4.822066 4.904197 6.071973 2.148921 4.024738 24 C 2.626270 1.507990 3.122092 3.723167 3.602102 25 H 3.292199 2.107515 3.017882 4.671896 4.490260 26 H 3.411973 2.143634 4.224591 4.147587 4.069218 27 C 1.516441 2.617851 3.171300 3.688650 2.515074 28 H 2.158050 3.351181 4.272905 4.033797 2.522452 29 H 2.112559 3.338981 3.164202 4.669998 3.288992 30 C 3.817117 2.596361 4.663527 1.491344 3.668977 31 H 4.684468 3.218824 5.085973 2.096180 4.581642 32 H 4.360689 3.413374 5.631501 2.140766 3.900792 33 C 3.795652 1.504605 4.170674 2.596017 4.136260 34 H 4.179341 2.151877 4.918047 3.303930 4.400726 35 H 4.755519 2.103878 4.597649 3.348692 5.178051 36 C 1.497375 4.217470 3.074805 4.181536 2.373603 37 H 2.147794 4.907051 4.061399 4.880849 2.630779 38 H 2.125128 4.219663 2.503603 4.768406 3.348402 39 H 2.135926 4.841645 3.477994 4.227655 2.563755 11 12 13 14 15 11 H 0.000000 12 H 1.784539 0.000000 13 C 2.195265 2.190953 0.000000 14 H 3.032054 2.362135 1.113359 0.000000 15 H 2.250008 2.722284 1.109601 1.780344 0.000000 16 C 6.069477 5.784761 5.121485 5.314867 6.112286 17 H 6.521418 6.426864 5.413528 5.657140 6.304077 18 H 6.185955 6.029096 5.617855 5.947556 6.587737 19 H 6.782290 6.232037 5.711850 5.705381 6.754995 20 C 3.797305 4.502744 2.391305 3.058864 2.269519 21 H 3.389615 4.497917 2.653432 3.546714 2.229282 22 H 4.732858 5.451617 3.368303 3.969818 3.369856 23 H 4.254712 4.742648 2.589887 2.927752 2.237166 24 C 4.565293 3.800633 3.920152 3.970024 5.012696 25 H 5.359212 4.683797 4.958115 5.071080 6.030373 26 H 5.129097 4.039118 4.198201 3.942863 5.304104 27 C 3.379077 2.571900 3.392564 3.602011 4.380576 28 H 3.454753 2.107583 3.374033 3.302418 4.320258 29 H 3.941183 3.275195 4.389147 4.664904 5.307035 30 C 4.454684 4.283255 2.493950 2.500755 3.210791 31 H 5.235480 5.294429 3.344394 3.455499 3.839050 32 H 4.722943 4.289033 2.556854 2.115279 3.159129 33 C 5.081865 4.608046 3.432819 3.334358 4.392302 34 H 5.448387 4.610278 3.750635 3.333895 4.748280 35 H 6.069542 5.705727 4.402182 4.329052 5.276879 36 C 2.334522 2.797946 3.773943 4.503262 4.305621 37 H 2.587862 2.600672 4.173187 4.725471 4.668234 38 H 3.394009 3.784122 4.625552 5.342999 5.241404 39 H 2.051325 3.183288 3.841542 4.739114 4.106799 16 17 18 19 20 16 C 0.000000 17 H 1.107308 0.000000 18 H 1.107479 1.809041 0.000000 19 H 1.116792 1.815025 1.821669 0.000000 20 C 5.334612 5.131680 5.893157 6.118787 0.000000 21 H 5.959421 5.811023 6.355362 6.831384 1.105575 22 H 5.158908 4.735274 5.734081 5.980227 1.104626 23 H 6.059909 5.864836 6.731325 6.717764 1.117693 24 C 2.392001 3.371201 2.643317 2.590622 5.195270 25 H 2.301852 3.397996 2.164073 2.377459 6.100448 26 H 2.903975 3.836072 3.388860 2.702969 5.618501 27 C 3.749721 4.643276 3.777818 4.123903 5.127200 28 H 4.554775 5.445944 4.726950 4.754843 5.454273 29 H 4.173627 5.143450 3.918879 4.517203 6.062103 30 C 3.688916 3.627491 4.538463 4.181069 2.355727 31 H 3.988344 3.607083 4.858356 4.532070 2.305758 32 H 4.540355 4.554307 5.445330 4.839958 2.799290 33 C 2.385562 2.555423 3.358286 2.674560 3.761102 34 H 2.951720 3.327105 3.922263 2.841666 4.520562 35 H 2.273498 2.028221 3.351776 2.463773 4.243041 36 C 5.278240 5.948320 5.004221 5.990200 5.199001 37 H 6.012021 6.780627 5.768172 6.587058 5.938659 38 H 5.004850 5.708797 4.513279 5.729027 5.818900 39 H 5.920283 6.439789 5.663419 6.741443 4.955482 21 22 23 24 25 21 H 0.000000 22 H 1.799485 0.000000 23 H 1.816672 1.814855 0.000000 24 C 5.678858 5.516356 5.782008 0.000000 25 H 6.534533 6.319150 6.770721 1.109777 0.000000 26 H 6.226463 5.976238 6.022410 1.110781 1.777225 27 C 5.352716 5.693730 5.709273 1.559580 2.174459 28 H 5.712568 6.152258 5.843528 2.204785 2.917575 29 H 6.180719 6.589695 6.716297 2.161716 2.226959 30 C 3.339588 2.549800 2.613215 3.600935 4.549476 31 H 3.368708 2.026803 2.558297 4.459920 5.296023 32 H 3.791381 3.184561 2.600587 4.127409 5.154740 33 C 4.633103 3.813518 4.160096 2.533386 3.336196 34 H 5.405900 4.712307 4.724287 2.557319 3.390328 35 H 5.176883 4.008637 4.643785 3.311547 3.875779 36 C 4.908617 5.840295 5.946289 3.741269 4.091767 37 H 5.659576 6.687269 6.552324 4.144787 4.493863 38 H 5.571173 6.302348 6.669130 3.727745 3.776982 39 H 4.443842 5.609895 5.726904 4.628913 5.040424 26 27 28 29 30 26 H 0.000000 27 C 2.198629 0.000000 28 H 2.317739 1.111752 0.000000 29 H 2.846533 1.108474 1.775922 0.000000 30 C 3.723234 4.101609 4.363865 5.141981 0.000000 31 H 4.632915 5.073843 5.430683 6.064575 1.107811 32 H 3.984332 4.527593 4.518555 5.623452 1.114933 33 C 2.559287 3.557443 3.934561 4.489264 1.556498 34 H 2.098408 3.612981 3.715994 4.552104 2.215965 35 H 3.324979 4.520244 4.974781 5.359226 2.156089 36 C 4.587590 2.426506 2.991496 2.326683 5.260988 37 H 4.812661 2.634946 2.825799 2.382861 5.897387 38 H 4.691004 2.667634 3.463991 2.208577 5.723098 39 H 5.492691 3.400191 3.916969 3.423599 5.511093 31 32 33 34 35 31 H 0.000000 32 H 1.782995 0.000000 33 C 2.170417 2.187387 0.000000 34 H 2.956145 2.326260 1.110548 0.000000 35 H 2.224575 2.798725 1.109644 1.774893 0.000000 36 C 6.059540 5.818222 5.241555 5.632746 6.147507 37 H 6.796012 6.293682 5.850613 6.058162 6.831192 38 H 6.452440 6.405785 5.469053 5.911414 6.259740 39 H 6.197525 6.086825 5.755675 6.266165 6.625905 36 37 38 39 36 C 0.000000 37 H 1.116336 0.000000 38 H 1.106514 1.824262 0.000000 39 H 1.107558 1.816466 1.809333 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 -0.010216 0.100949 -0.555694 2 16 0 1.500094 1.722191 -0.023292 3 16 0 1.475024 -1.634777 -0.417645 4 16 0 3.535306 0.964831 -0.342758 5 16 0 3.457539 -0.969891 0.193181 6 7 0 -1.816230 1.497176 -0.117218 7 7 0 -1.796250 -1.417492 -0.537325 8 8 0 -0.362551 0.317056 -2.195843 9 7 0 -0.598749 -0.250165 1.834562 10 6 0 -1.929100 1.897061 1.323016 11 1 0 -1.287300 2.793229 1.454660 12 1 0 -2.975620 2.219289 1.523553 13 6 0 -1.523516 0.805482 2.355911 14 1 0 -2.411265 0.343874 2.844161 15 1 0 -0.975016 1.349824 3.152186 16 6 0 -1.575579 -2.440629 -1.605107 17 1 0 -0.711445 -3.075810 -1.329519 18 1 0 -1.360772 -1.915601 -2.556270 19 1 0 -2.484156 -3.079936 -1.719126 20 6 0 0.588975 -0.244299 2.747929 21 1 0 1.110274 0.727424 2.668572 22 1 0 1.285193 -1.050976 2.456811 23 1 0 0.252440 -0.404141 3.801700 24 6 0 -3.044235 -0.673319 -0.940778 25 1 0 -3.153186 -0.820572 -2.035334 26 1 0 -3.923655 -1.162769 -0.470786 27 6 0 -3.081883 0.859776 -0.657067 28 1 0 -3.934041 1.103680 0.013999 29 1 0 -3.293127 1.363173 -1.621786 30 6 0 -1.149550 -1.629606 1.968245 31 1 0 -0.287360 -2.296306 2.166703 32 1 0 -1.808982 -1.683735 2.865627 33 6 0 -1.922338 -2.198274 0.742643 34 1 0 -2.994875 -2.358996 0.981703 35 1 0 -1.498382 -3.202599 0.535510 36 6 0 -1.617211 2.784076 -0.856415 37 1 0 -2.517213 3.432454 -0.730685 38 1 0 -1.457241 2.552487 -1.926532 39 1 0 -0.726954 3.303816 -0.451448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3997280 0.2418361 0.2227734 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2410.0441438329 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53096 LenP2D= 106504. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 5.58D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999973 0.004388 0.005882 -0.000154 Ang= 0.84 deg. ExpMin= 3.30D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 19860987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1012. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1489 78. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1012. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 878 756. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.02084 SCF Done: E(RMN15L) = -2255.44265488 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0241 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53096 LenP2D= 106504. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.005555796 -0.001164051 -0.000877370 2 16 -0.002650495 -0.000783728 -0.002722283 3 16 -0.001725049 0.002324374 0.002855340 4 16 0.001097242 -0.002566496 0.000156782 5 16 -0.000295921 0.003209455 -0.002235842 6 7 -0.000811717 0.004014906 -0.001738123 7 7 -0.002471771 -0.003110361 -0.003457776 8 8 -0.000408354 0.000817821 -0.000729566 9 7 -0.006197246 -0.002187481 -0.000787387 10 6 0.000026990 -0.001460013 -0.004823210 11 1 -0.000335595 -0.006825063 -0.004547142 12 1 -0.003933797 -0.000917207 0.003121020 13 6 0.005578585 0.007005862 0.000498282 14 1 0.000387801 -0.003934007 0.006913266 15 1 0.005676597 -0.002075864 -0.004028306 16 6 0.002298640 -0.006436487 0.005485345 17 1 0.005775162 0.002729689 0.001468449 18 1 -0.001583614 -0.000847636 -0.005697699 19 1 -0.004167005 0.002457446 0.003610209 20 6 -0.006412090 0.001063997 0.004134106 21 1 0.001408700 -0.001819142 -0.003854617 22 1 0.001612761 0.004180327 0.001708743 23 1 0.002325092 -0.003828798 0.005112093 24 6 0.000473010 0.000135075 -0.001829081 25 1 -0.005304342 0.004885315 -0.001497725 26 1 -0.002008031 -0.000328363 0.003845676 27 6 0.000621363 0.002453333 0.000029299 28 1 -0.004181284 -0.002494000 0.003433824 29 1 -0.003963552 -0.000487001 -0.004185233 30 6 0.003180638 -0.001869402 -0.008242506 31 1 0.006066324 0.002380906 0.001952320 32 1 -0.001886973 -0.002087945 0.004780595 33 6 0.001505653 0.002238808 -0.003023064 34 1 -0.001651436 0.001125316 0.004926343 35 1 0.001171351 0.007424385 -0.000707788 36 6 0.004395371 -0.000711487 0.004269357 37 1 -0.003690803 -0.004126853 0.001268140 38 1 -0.001333999 0.004713090 -0.002519458 39 1 0.005855994 -0.003098721 -0.002065012 ------------------------------------------------------------------- Cartesian Forces: Max 0.008242506 RMS 0.003456371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010297753 RMS 0.002590607 Search for a local minimum. Step number 7 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 7 DE= -1.06D-02 DEPred=-1.78D-02 R= 5.95D-01 TightC=F SS= 1.41D+00 RLast= 7.85D-01 DXNew= 1.2000D+00 2.3563D+00 Trust test= 5.95D-01 RLast= 7.85D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00597 0.00663 0.00825 0.01074 Eigenvalues --- 0.01194 0.01300 0.01467 0.01505 0.01885 Eigenvalues --- 0.01913 0.02260 0.02673 0.03238 0.03376 Eigenvalues --- 0.03583 0.04243 0.04419 0.04641 0.04914 Eigenvalues --- 0.05056 0.05493 0.05671 0.05858 0.05891 Eigenvalues --- 0.06007 0.06014 0.06114 0.06141 0.06222 Eigenvalues --- 0.06369 0.06379 0.06695 0.06728 0.06968 Eigenvalues --- 0.07540 0.07556 0.07834 0.08200 0.08655 Eigenvalues --- 0.09329 0.09486 0.09610 0.09691 0.09803 Eigenvalues --- 0.10069 0.10180 0.10234 0.10377 0.10465 Eigenvalues --- 0.11306 0.11462 0.12393 0.13154 0.13504 Eigenvalues --- 0.14276 0.15746 0.15962 0.15993 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16009 Eigenvalues --- 0.16102 0.17073 0.17698 0.18258 0.18317 Eigenvalues --- 0.19771 0.19995 0.21364 0.22083 0.24126 Eigenvalues --- 0.31339 0.32230 0.34284 0.34842 0.35543 Eigenvalues --- 0.35601 0.36791 0.37069 0.37976 0.39271 Eigenvalues --- 0.44715 0.47855 0.49551 0.50362 0.52725 Eigenvalues --- 0.52789 0.53073 0.53242 0.53296 0.53361 Eigenvalues --- 0.53442 0.53507 0.53637 0.53769 0.53896 Eigenvalues --- 0.54041 0.54455 0.54879 0.55007 0.55085 Eigenvalues --- 0.55136 0.55466 0.55606 0.55757 0.55847 Eigenvalues --- 0.80996 RFO step: Lambda=-6.34304517D-03 EMin= 3.18808410D-03 Quartic linear search produced a step of -0.26631. Iteration 1 RMS(Cart)= 0.04681395 RMS(Int)= 0.00168360 Iteration 2 RMS(Cart)= 0.00172592 RMS(Int)= 0.00034387 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00034386 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30630 -0.00057 -0.00185 0.00495 0.00341 4.30972 R2 4.32485 -0.00111 -0.00713 0.01025 0.00314 4.32799 R3 4.39271 -0.00110 -0.01414 0.00453 -0.00986 4.38285 R4 4.43016 -0.00176 -0.01372 0.00754 -0.00624 4.42392 R5 3.19634 -0.00101 0.00152 -0.00376 -0.00224 3.19409 R6 4.14783 -0.00031 -0.00630 0.00459 -0.00163 4.14620 R7 4.11663 -0.00116 -0.00601 -0.00120 -0.00750 4.10913 R8 3.79662 -0.00192 -0.01134 0.00409 -0.00741 3.78921 R9 2.83265 -0.00633 0.00209 -0.01302 -0.01102 2.82163 R10 2.86566 -0.00919 -0.01051 -0.01106 -0.02142 2.84424 R11 2.82963 0.00086 -0.00144 0.00097 -0.00047 2.82916 R12 2.82554 0.00331 -0.00444 0.00883 0.00438 2.82993 R13 2.84969 -0.00603 -0.00500 -0.01007 -0.01524 2.83445 R14 2.84329 -0.00481 0.00742 -0.01384 -0.00654 2.83675 R15 2.82916 0.00066 -0.00671 0.00468 -0.00169 2.82748 R16 2.83141 0.00116 0.00037 0.00249 0.00285 2.83427 R17 2.81823 -0.00006 -0.00416 -0.00093 -0.00493 2.81331 R18 2.09781 -0.00698 -0.01249 -0.00309 -0.01558 2.08223 R19 2.10367 -0.00469 -0.01224 -0.00078 -0.01302 2.09066 R20 2.94149 -0.01030 -0.01126 -0.00837 -0.01937 2.92212 R21 2.10394 -0.00654 -0.01321 -0.00173 -0.01493 2.08901 R22 2.09684 -0.00586 -0.01221 -0.00208 -0.01429 2.08255 R23 2.09251 -0.00643 -0.01249 -0.00237 -0.01486 2.07765 R24 2.09283 -0.00577 -0.01226 -0.00193 -0.01419 2.07865 R25 2.11043 -0.00600 -0.01345 -0.00112 -0.01457 2.09587 R26 2.08923 -0.00439 -0.01384 0.00068 -0.01316 2.07608 R27 2.08744 -0.00425 -0.01403 0.00099 -0.01303 2.07441 R28 2.11213 -0.00670 -0.01337 -0.00174 -0.01512 2.09702 R29 2.09718 -0.00694 -0.01268 -0.00268 -0.01536 2.08182 R30 2.09907 -0.00432 -0.01222 0.00006 -0.01215 2.08692 R31 2.94718 -0.00606 -0.01782 0.00213 -0.01571 2.93147 R32 2.10091 -0.00531 -0.01231 -0.00152 -0.01382 2.08708 R33 2.09471 -0.00575 -0.01235 -0.00101 -0.01336 2.08135 R34 2.09346 -0.00638 -0.01209 -0.00278 -0.01487 2.07859 R35 2.10692 -0.00523 -0.01323 -0.00006 -0.01329 2.09362 R36 2.94135 -0.00708 -0.01357 -0.00006 -0.01366 2.92769 R37 2.09863 -0.00443 -0.01197 -0.00046 -0.01243 2.08620 R38 2.09692 -0.00717 -0.01266 -0.00309 -0.01576 2.08117 R39 2.10957 -0.00568 -0.01347 -0.00050 -0.01397 2.09560 R40 2.09101 -0.00533 -0.01213 -0.00104 -0.01317 2.07784 R41 2.09298 -0.00685 -0.01264 -0.00295 -0.01558 2.07740 A1 1.66631 -0.00197 -0.00125 -0.01056 -0.01249 1.65382 A2 1.61434 0.00211 -0.00328 0.00366 0.00038 1.61472 A3 2.87210 -0.00079 -0.00184 -0.00576 -0.00775 2.86435 A4 1.84804 0.00105 -0.00742 0.01190 0.00461 1.85266 A5 2.81888 -0.00136 0.00161 -0.01110 -0.00952 2.80936 A6 1.57351 0.00176 0.00066 0.00494 0.00608 1.57959 A7 1.86563 0.00188 -0.00556 0.01538 0.00996 1.87559 A8 1.36500 -0.00245 0.00313 -0.00386 -0.00074 1.36426 A9 1.51510 -0.00070 0.00869 -0.00097 0.00790 1.52300 A10 1.50240 -0.00038 0.01082 -0.00476 0.00609 1.50849 A11 1.91245 0.00085 0.00336 -0.00725 -0.00438 1.90808 A12 1.95632 0.00132 0.00273 -0.00803 -0.00726 1.94906 A13 1.83129 -0.00122 0.00512 -0.02743 -0.02384 1.80745 A14 1.82797 -0.00099 0.00035 -0.02424 -0.02634 1.80163 A15 1.98229 -0.00129 -0.00071 0.00229 0.00123 1.98352 A16 1.90586 0.00185 0.00219 0.00272 0.00520 1.91106 A17 1.89635 0.00034 -0.00181 0.00977 0.00799 1.90434 A18 1.97288 -0.00206 -0.01767 -0.01344 -0.03095 1.94193 A19 1.82870 0.00322 0.01939 0.01192 0.03124 1.85994 A20 1.87175 -0.00203 -0.00067 -0.01299 -0.01389 1.85787 A21 1.90199 -0.00025 -0.00453 0.00229 -0.00253 1.89947 A22 1.88469 0.00062 0.00229 -0.00351 -0.00032 1.88437 A23 1.98955 -0.00046 -0.00616 0.01296 0.00731 1.99686 A24 1.84290 -0.00027 0.01437 -0.01923 -0.00523 1.83767 A25 1.83878 0.00275 0.02288 0.00288 0.02529 1.86407 A26 1.99800 -0.00227 -0.02709 0.00227 -0.02443 1.97357 A27 1.84898 0.00361 0.00868 0.00847 0.01799 1.86697 A28 1.97453 -0.00816 0.00290 -0.03492 -0.03096 1.94358 A29 1.81496 0.00505 0.02028 0.00479 0.02557 1.84054 A30 1.86060 0.00136 0.00211 0.01634 0.01878 1.87939 A31 1.89767 -0.00076 -0.00688 -0.00736 -0.01438 1.88330 A32 2.01625 0.00029 0.01037 -0.01185 -0.00179 2.01446 A33 1.86342 0.00061 0.00417 0.00330 0.00749 1.87091 A34 1.91430 -0.00286 -0.00099 -0.00722 -0.00813 1.90616 A35 1.90541 0.00138 -0.00894 0.00790 -0.00095 1.90445 A36 2.00904 -0.00126 0.00935 -0.00875 0.00108 2.01011 A37 1.93146 -0.00037 -0.00656 0.00477 -0.00150 1.92996 A38 1.86552 0.00141 -0.00184 0.00590 0.00494 1.87046 A39 1.95411 0.00145 -0.02277 0.01403 -0.00890 1.94520 A40 1.83482 -0.00109 0.02146 -0.01690 0.00472 1.83954 A41 1.85755 -0.00008 0.00142 -0.00011 0.00078 1.85833 A42 1.90706 0.00125 0.00109 0.00420 0.00529 1.91234 A43 1.89396 0.00210 0.00311 0.00640 0.00950 1.90346 A44 1.92256 -0.00141 -0.00219 -0.00426 -0.00644 1.91612 A45 1.91169 -0.00134 -0.00022 -0.00429 -0.00453 1.90716 A46 1.90915 -0.00003 0.00004 -0.00059 -0.00055 1.90860 A47 1.91931 -0.00054 -0.00181 -0.00142 -0.00321 1.91609 A48 1.91077 -0.00063 0.00292 -0.00472 -0.00179 1.90898 A49 1.91358 0.00092 0.00335 0.00159 0.00496 1.91854 A50 1.91292 -0.00062 -0.00392 -0.00248 -0.00642 1.90651 A51 1.90261 -0.00052 0.00035 -0.00136 -0.00096 1.90164 A52 1.91277 0.00043 -0.00201 0.00306 0.00103 1.91379 A53 1.91114 0.00042 -0.00071 0.00393 0.00321 1.91435 A54 1.85422 0.00013 0.00027 -0.00296 -0.00259 1.85162 A55 1.90134 -0.00102 -0.00439 0.00257 -0.00180 1.89954 A56 2.04476 0.00103 0.00386 0.00175 0.00536 2.05012 A57 1.85576 0.00088 0.00199 0.00495 0.00692 1.86268 A58 1.88334 -0.00127 -0.00286 -0.00872 -0.01136 1.87198 A59 1.91460 0.00027 0.00108 0.00247 0.00347 1.91807 A60 2.04632 0.00009 0.00359 -0.00175 0.00207 2.04839 A61 1.90990 -0.00151 -0.00607 -0.00175 -0.00786 1.90204 A62 1.85251 0.00029 0.00186 -0.00259 -0.00081 1.85170 A63 1.92194 0.00109 -0.00041 0.00683 0.00620 1.92813 A64 1.86785 -0.00052 0.00022 -0.00560 -0.00525 1.86259 A65 1.85420 0.00063 0.00091 0.00509 0.00602 1.86022 A66 1.86009 0.00080 0.00038 0.00504 0.00544 1.86553 A67 1.91293 -0.00166 -0.00167 -0.00996 -0.01139 1.90154 A68 2.03837 0.00036 -0.00590 0.00393 -0.00200 2.03637 A69 1.86180 0.00036 0.00075 0.00480 0.00549 1.86729 A70 1.88346 -0.00199 0.01300 -0.01651 -0.00354 1.87992 A71 1.89904 0.00209 -0.00583 0.01251 0.00683 1.90587 A72 2.02489 -0.00196 0.02263 -0.01894 0.00347 2.02837 A73 1.91682 -0.00055 -0.01587 0.00800 -0.00809 1.90873 A74 1.85340 0.00211 -0.00080 0.00794 0.00810 1.86151 A75 1.94214 0.00250 -0.01775 0.01828 0.00008 1.94223 A76 1.86290 -0.00221 0.00501 -0.01431 -0.00850 1.85440 A77 1.85270 0.00022 0.00694 -0.00103 0.00578 1.85848 A78 1.91390 -0.00015 -0.00114 0.00111 -0.00003 1.91387 A79 1.89311 0.00158 0.00198 0.00426 0.00623 1.89934 A80 1.90672 0.00098 0.00113 0.00382 0.00494 1.91165 A81 1.92521 -0.00100 -0.00247 -0.00381 -0.00629 1.91892 A82 1.91166 -0.00029 0.00099 -0.00164 -0.00066 1.91100 A83 1.91306 -0.00109 -0.00046 -0.00361 -0.00409 1.90897 D1 0.33226 0.00110 -0.02001 0.00837 -0.01189 0.32037 D2 -3.10089 -0.00033 -0.02026 -0.00716 -0.02762 -3.12851 D3 2.26820 -0.00068 -0.02481 -0.02156 -0.04639 2.22181 D4 -1.57564 -0.00044 -0.01236 -0.00676 -0.01914 -1.59479 D5 0.03906 0.00069 0.01346 0.06163 0.07502 0.11408 D6 -1.97000 0.00198 0.02678 0.10092 0.12751 -1.84249 D7 -2.85121 0.00159 0.01565 0.06993 0.08556 -2.76564 D8 1.93185 0.00149 0.00413 0.07369 0.07746 2.00930 D9 -1.14072 0.00001 -0.00147 -0.00697 -0.00833 -1.14905 D10 2.92307 0.00224 0.02057 0.00700 0.02764 2.95071 D11 0.88682 0.00345 0.02118 0.01555 0.03688 0.92370 D12 0.87599 -0.00185 -0.01448 -0.04794 -0.06241 0.81359 D13 -1.34340 0.00039 0.00756 -0.03397 -0.02643 -1.36984 D14 2.90353 0.00160 0.00817 -0.02542 -0.01719 2.88634 D15 1.78376 -0.00079 -0.00358 -0.01419 -0.01780 1.76596 D16 -0.43563 0.00144 0.01846 -0.00022 0.01817 -0.41746 D17 -2.47189 0.00266 0.01907 0.00833 0.02741 -2.44448 D18 -2.98695 -0.00093 0.00562 -0.01869 -0.01318 -3.00013 D19 1.07684 0.00130 0.02765 -0.00472 0.02279 1.09963 D20 -0.95941 0.00252 0.02827 0.00383 0.03203 -0.92738 D21 -2.86813 -0.00112 -0.00306 0.00033 -0.00274 -2.87087 D22 1.42134 -0.00100 -0.01884 0.02359 0.00484 1.42618 D23 -0.81986 0.00188 0.01874 0.01351 0.03212 -0.78774 D24 -0.92046 -0.00333 -0.00801 -0.03117 -0.03920 -0.95965 D25 -2.91418 -0.00321 -0.02379 -0.00792 -0.03162 -2.94579 D26 1.12781 -0.00033 0.01379 -0.01800 -0.00434 1.12348 D27 2.47377 -0.00206 -0.00715 -0.01580 -0.02284 2.45093 D28 0.48005 -0.00194 -0.02293 0.00745 -0.01526 0.46479 D29 -1.76115 0.00094 0.01465 -0.00262 0.01202 -1.74913 D30 0.94569 -0.00157 -0.01372 -0.01602 -0.02970 0.91598 D31 -1.04803 -0.00145 -0.02950 0.00723 -0.02212 -1.07016 D32 2.99396 0.00143 0.00808 -0.00284 0.00515 2.99911 D33 -0.63167 -0.00274 0.02036 -0.07945 -0.05883 -0.69051 D34 -0.42350 -0.00236 -0.00236 -0.11652 -0.11879 -0.54230 D35 0.61507 0.00224 -0.01084 0.11127 0.09966 0.71473 D36 1.50674 -0.00041 0.02055 -0.04377 -0.02314 1.48360 D37 -2.77335 0.00063 0.02310 -0.03516 -0.01196 -2.78532 D38 -0.62481 0.00205 0.01307 -0.03904 -0.02567 -0.65047 D39 -2.59249 -0.00066 0.00907 -0.04935 -0.04028 -2.63277 D40 -0.58940 0.00038 0.01162 -0.04074 -0.02910 -0.61850 D41 1.55914 0.00180 0.00159 -0.04462 -0.04280 1.51634 D42 -0.56017 -0.00219 0.01019 -0.06450 -0.05425 -0.61443 D43 1.44291 -0.00114 0.01273 -0.05588 -0.04308 1.39984 D44 -2.69172 0.00028 0.00270 -0.05976 -0.05678 -2.74850 D45 0.33092 -0.00095 -0.01159 -0.00817 -0.01966 0.31126 D46 2.53511 -0.00071 -0.01471 -0.00168 -0.01643 2.51868 D47 -1.75399 -0.00055 -0.01560 0.00207 -0.01359 -1.76758 D48 -1.89380 0.00086 0.00044 -0.00311 -0.00222 -1.89602 D49 0.31040 0.00109 -0.00269 0.00338 0.00101 0.31141 D50 2.30448 0.00125 -0.00358 0.00713 0.00385 2.30833 D51 2.38273 -0.00069 -0.01294 -0.00235 -0.01518 2.36755 D52 -1.69626 -0.00045 -0.01606 0.00414 -0.01195 -1.70821 D53 0.29783 -0.00029 -0.01696 0.00789 -0.00911 0.28872 D54 3.05479 0.00038 -0.00501 0.01659 0.01162 3.06641 D55 0.95133 0.00072 -0.00252 0.01797 0.01549 0.96682 D56 -1.13315 0.00053 -0.00380 0.01760 0.01384 -1.11931 D57 -1.10414 0.00084 0.00459 0.03103 0.03569 -1.06845 D58 3.07559 0.00118 0.00707 0.03241 0.03957 3.11515 D59 0.99110 0.00099 0.00579 0.03204 0.03791 1.02902 D60 0.99677 -0.00088 -0.00627 0.01530 0.00890 1.00568 D61 -1.10668 -0.00053 -0.00378 0.01668 0.01278 -1.09391 D62 3.09202 -0.00072 -0.00507 0.01631 0.01112 3.10314 D63 1.19414 -0.00007 0.00088 -0.01113 -0.01035 1.18379 D64 -0.88939 -0.00042 -0.00137 -0.01217 -0.01365 -0.90304 D65 -2.99136 -0.00021 0.00025 -0.01185 -0.01170 -3.00306 D66 -3.06830 0.00038 0.00884 -0.02405 -0.01459 -3.08289 D67 1.13137 0.00003 0.00660 -0.02509 -0.01789 1.11347 D68 -0.97061 0.00025 0.00822 -0.02477 -0.01594 -0.98655 D69 -0.94749 -0.00100 -0.00285 -0.02950 -0.03285 -0.98034 D70 -3.03101 -0.00135 -0.00509 -0.03054 -0.03615 -3.06716 D71 1.15020 -0.00113 -0.00347 -0.03022 -0.03420 1.11600 D72 1.64386 -0.00006 0.02232 -0.02877 -0.00653 1.63734 D73 -2.64662 0.00054 0.02269 -0.02332 -0.00068 -2.64730 D74 -0.46135 0.00082 0.02333 -0.01634 0.00674 -0.45462 D75 -0.38868 0.00007 0.01891 -0.02011 -0.00087 -0.38955 D76 1.60402 0.00067 0.01928 -0.01466 0.00498 1.60901 D77 -2.49390 0.00095 0.01992 -0.00767 0.01240 -2.48150 D78 -2.40295 -0.00192 -0.00250 -0.01256 -0.01550 -2.41845 D79 -0.41025 -0.00132 -0.00213 -0.00711 -0.00965 -0.41990 D80 1.77502 -0.00103 -0.00149 -0.00013 -0.00224 1.77278 D81 0.28846 -0.00351 -0.00451 -0.01768 -0.02254 0.26592 D82 2.50929 -0.00216 -0.02553 -0.00089 -0.02674 2.48255 D83 -1.77778 -0.00106 -0.02532 0.00596 -0.01967 -1.79744 D84 2.37286 -0.00224 0.00165 -0.00560 -0.00404 2.36882 D85 -1.68949 -0.00090 -0.01936 0.01119 -0.00825 -1.69774 D86 0.30663 0.00021 -0.01916 0.01804 -0.00117 0.30545 D87 -1.89367 -0.00201 0.01779 -0.02598 -0.00750 -1.90117 D88 0.32716 -0.00066 -0.00322 -0.00919 -0.01171 0.31546 D89 2.32328 0.00044 -0.00302 -0.00234 -0.00463 2.31865 D90 2.17101 -0.00555 -0.00537 -0.06086 -0.06624 2.10477 D91 -1.87496 -0.00493 -0.03467 -0.04449 -0.07902 -1.95399 D92 0.14077 -0.00442 -0.03729 -0.03883 -0.07609 0.06468 D93 -2.13487 -0.00143 0.02664 -0.06744 -0.04096 -2.17583 D94 0.10233 -0.00081 -0.00267 -0.05107 -0.05374 0.04859 D95 2.11807 -0.00030 -0.00528 -0.04542 -0.05081 2.06726 D96 -1.11986 -0.00134 0.00906 0.07047 0.07956 -1.04030 D97 3.07688 -0.00088 0.00469 0.07405 0.07881 -3.12750 D98 0.97864 -0.00159 0.00595 0.06977 0.07579 1.05443 D99 3.07791 0.00391 -0.00973 0.10398 0.09416 -3.11111 D100 0.99146 0.00438 -0.01409 0.10755 0.09342 1.08488 D101 -1.10678 0.00367 -0.01283 0.10328 0.09040 -1.01638 D102 -2.54804 -0.00222 0.01940 -0.06825 -0.04859 -2.59664 D103 -0.53964 -0.00220 0.01966 -0.06488 -0.04496 -0.58460 D104 1.62938 -0.00050 0.00617 -0.05330 -0.04687 1.58251 D105 -0.55021 0.00117 0.04451 -0.07179 -0.02752 -0.57773 D106 1.45819 0.00120 0.04476 -0.06842 -0.02388 1.43431 D107 -2.65597 0.00290 0.03127 -0.05684 -0.02580 -2.68177 D108 0.40185 0.00106 -0.02184 0.08976 0.06831 0.47016 D109 -1.82399 0.00136 -0.00082 0.07802 0.07743 -1.74656 D110 2.44951 0.00137 -0.00237 0.08097 0.07818 2.52769 D111 -1.70075 0.00126 -0.03137 0.08214 0.05121 -1.64954 D112 2.35659 0.00156 -0.01034 0.07040 0.06033 2.41693 D113 0.34690 0.00157 -0.01190 0.07336 0.06108 0.40798 D114 2.54631 0.00135 -0.03078 0.07774 0.04736 2.59367 D115 0.32047 0.00166 -0.00976 0.06600 0.05648 0.37695 D116 -1.68922 0.00167 -0.01131 0.06895 0.05723 -1.63199 D117 0.09502 0.00017 -0.00824 0.01797 0.00983 0.10485 D118 -2.10324 0.00121 -0.00234 0.01569 0.01350 -2.08974 D119 2.17176 0.00020 -0.00332 0.00927 0.00612 2.17789 D120 -1.99481 0.00030 -0.00892 0.02743 0.01847 -1.97634 D121 2.09011 0.00135 -0.00302 0.02515 0.02213 2.11224 D122 0.08193 0.00034 -0.00400 0.01873 0.01476 0.09669 D123 2.27365 -0.00018 -0.01027 0.02505 0.01471 2.28835 D124 0.07539 0.00086 -0.00437 0.02277 0.01837 0.09376 D125 -1.93279 -0.00015 -0.00535 0.01635 0.01100 -1.92180 D126 0.20800 0.00072 -0.01078 0.03738 0.02685 0.23485 D127 -2.00018 0.00092 0.00920 0.02585 0.03515 -1.96503 D128 2.26901 0.00063 0.00743 0.02582 0.03310 2.30211 D129 -1.88534 0.00096 -0.01728 0.04089 0.02382 -1.86152 D130 2.18967 0.00116 0.00269 0.02936 0.03212 2.22179 D131 0.17567 0.00087 0.00093 0.02934 0.03007 0.20573 D132 2.38407 0.00051 -0.02193 0.03750 0.01568 2.39976 D133 0.17590 0.00071 -0.00196 0.02597 0.02398 0.19988 D134 -1.83810 0.00042 -0.00372 0.02594 0.02193 -1.81617 Item Value Threshold Converged? Maximum Force 0.010298 0.000450 NO RMS Force 0.002591 0.000300 NO Maximum Displacement 0.241195 0.001800 NO RMS Displacement 0.046648 0.001200 NO Predicted change in Energy=-5.562136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.258772 0.313952 18.681684 2 16 0 3.910971 1.582999 20.013639 3 16 0 3.731054 -1.371613 18.416555 4 16 0 2.308974 0.327106 20.832356 5 16 0 1.809042 -0.858861 19.294750 6 7 0 6.648861 2.108138 18.204492 7 7 0 6.516699 -0.516469 16.890464 8 8 0 6.490806 -0.270586 19.680345 9 7 0 4.343368 1.380522 16.615623 10 6 0 5.983991 3.187707 17.415853 11 1 0 5.460686 3.847425 18.126513 12 1 0 6.774613 3.790866 16.931004 13 6 0 4.984419 2.704026 16.339740 14 1 0 5.439308 2.712951 15.332252 15 1 0 4.180977 3.458211 16.326578 16 6 0 6.843786 -1.953750 17.154746 17 1 0 5.923594 -2.554133 17.115151 18 1 0 7.292097 -2.042008 18.155328 19 1 0 7.556950 -2.323249 16.389935 20 6 0 2.862768 1.613909 16.668958 21 1 0 2.636101 2.336358 17.464973 22 1 0 2.343005 0.671314 16.884291 23 1 0 2.520475 2.014885 15.692498 24 6 0 7.837199 0.194876 16.883353 25 1 0 8.530420 -0.442470 17.455077 26 1 0 8.218138 0.229168 15.847352 27 6 0 7.889872 1.611891 17.512413 28 1 0 8.203971 2.357063 16.760189 29 1 0 8.679081 1.588516 18.280325 30 6 0 4.554883 0.430310 15.489258 31 1 0 3.675193 -0.229276 15.458190 32 1 0 4.567928 0.997525 14.537662 33 6 0 5.815007 -0.467848 15.564304 34 1 0 6.541350 -0.205866 14.775289 35 1 0 5.475861 -1.493239 15.348835 36 6 0 7.100361 2.733245 19.487761 37 1 0 7.826780 3.543118 19.272870 38 1 0 7.573227 1.960994 20.111482 39 1 0 6.232712 3.150091 20.018714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.280604 0.000000 3 S 2.290271 3.363448 0.000000 4 S 3.650598 2.194074 3.277813 0.000000 5 S 3.694857 3.301150 2.174459 2.005164 0.000000 6 N 2.319303 3.323376 4.546124 5.377022 5.780622 7 N 2.341036 4.577315 3.289383 5.827099 5.297155 8 O 1.690242 3.194122 3.228879 4.378594 4.734308 9 N 2.498829 3.431396 3.345524 4.798883 4.314552 10 C 3.222847 3.690663 5.183101 5.775923 6.110251 11 H 3.582516 3.330238 5.505826 5.444954 6.070289 12 H 4.177510 4.751606 6.174246 6.867322 7.201677 13 C 3.357443 3.988298 4.742881 5.743810 5.613311 14 H 4.123892 5.052523 5.395806 6.763312 6.452756 15 H 4.073639 4.145327 5.281821 5.797434 5.750932 16 C 3.160108 5.411402 3.408833 6.268304 5.579161 17 H 3.334955 5.437623 2.810558 5.931663 4.955213 18 H 3.156265 5.293960 3.633001 6.132756 5.723811 19 H 4.181933 6.456251 4.432863 7.368903 6.604607 20 C 3.388479 3.505221 3.566702 4.392771 3.757620 21 H 3.528302 2.947633 3.981643 3.934892 3.773795 22 H 3.443839 3.616975 2.906556 3.963188 2.904628 23 H 4.396212 4.559854 4.511581 5.414008 4.662700 24 C 3.145864 5.209687 4.654570 6.795099 6.577527 25 H 3.574971 5.655800 4.982134 7.120719 6.981024 26 H 4.098594 6.143492 5.412691 7.731628 7.358320 27 C 3.158248 4.699853 5.197551 6.619601 6.801311 28 H 4.067020 5.441871 6.054219 7.446762 7.593503 29 H 3.672073 5.073390 5.767486 6.977269 7.363162 30 C 3.271174 4.713102 3.534783 5.796849 4.866556 31 H 3.632318 4.908365 3.171747 5.572951 4.312550 32 H 4.256460 5.546233 4.621578 6.721273 5.804094 33 C 3.261697 5.256226 3.646230 6.377821 5.487884 34 H 4.144290 6.128560 4.745055 7.408450 6.576220 35 H 3.797493 5.802803 3.531296 6.588766 5.423858 36 C 3.145504 3.431009 5.417525 5.527643 6.398323 37 H 4.167935 4.441212 6.454675 6.574261 7.455941 38 H 3.180216 3.683011 5.361096 5.558921 6.468730 39 H 3.283275 2.801122 5.410270 4.901732 6.013707 6 7 8 9 10 6 N 0.000000 7 N 2.938146 0.000000 8 O 2.803828 2.800815 0.000000 9 N 2.892962 2.897840 4.090253 0.000000 10 C 1.493143 3.778985 4.164683 2.568644 0.000000 11 H 2.107833 4.656882 4.520350 3.101097 1.101868 12 H 2.114039 4.315240 4.912720 3.438049 1.106329 13 C 2.569582 3.608706 4.719868 1.496236 1.546321 14 H 3.174678 3.744055 5.377086 2.150231 2.205326 15 H 3.382264 4.644528 5.521502 2.103974 2.123806 16 C 4.199869 1.497534 3.055533 4.202393 5.219387 17 H 4.842463 2.134088 3.480881 4.269444 5.750026 18 H 4.199986 2.128003 2.470967 4.772778 5.441313 19 H 4.873852 2.144086 4.022050 4.908764 5.822143 20 C 4.115414 4.235420 5.077641 1.499830 3.574455 21 H 4.086713 4.850538 5.153910 2.133021 3.454790 22 H 4.727345 4.339423 5.090123 2.139301 4.457754 23 H 4.833465 4.879823 6.073700 2.139513 4.042451 24 C 2.611155 1.499927 3.138883 3.699228 3.560193 25 H 3.256914 2.092686 3.023472 4.643209 4.434414 26 H 3.398421 2.130482 4.233823 4.114572 4.025489 27 C 1.505106 2.608129 3.193906 3.665440 2.474854 28 H 2.136900 3.334823 4.285648 3.984820 2.459304 29 H 2.097034 3.322435 3.194505 4.648968 3.250883 30 C 3.817375 2.590075 4.669503 1.488737 3.654771 31 H 4.674226 3.195003 5.075034 2.092262 4.564950 32 H 4.359976 3.409627 5.634958 2.124861 3.884084 33 C 3.781747 1.501145 4.175813 2.586013 4.101203 34 H 4.138310 2.138001 4.905743 3.276367 4.335846 35 H 4.743483 2.100962 4.613780 3.338532 5.142180 36 C 1.497127 4.200863 3.071099 4.204765 2.397003 37 H 2.141983 4.885941 4.061428 4.885892 2.640209 38 H 2.124315 4.198694 2.517432 4.794786 3.361088 39 H 2.133130 4.828070 3.447048 4.275748 2.614988 11 12 13 14 15 11 H 0.000000 12 H 1.777314 0.000000 13 C 2.174109 2.176146 0.000000 14 H 3.015855 2.345411 1.105457 0.000000 15 H 2.242523 2.683830 1.102038 1.768472 0.000000 16 C 6.042427 5.749388 5.080979 5.203089 6.088163 17 H 6.497468 6.404464 5.397365 5.581705 6.309266 18 H 6.167684 5.982406 5.580912 5.832000 6.578435 19 H 6.744424 6.187666 5.647471 5.564748 6.695259 20 C 3.723203 4.484456 2.407934 3.103745 2.292673 21 H 3.270970 4.419050 2.629815 3.542357 2.222867 22 H 4.620686 5.419681 3.377206 4.020472 3.384668 23 H 4.234085 4.773437 2.639102 3.022690 2.289654 24 C 4.531488 3.750001 3.837929 3.807427 4.932273 25 H 5.317640 4.612878 4.870167 4.900820 5.950334 26 H 5.088212 3.992963 4.101744 3.762500 5.191825 27 C 3.357927 2.515904 3.318068 3.459870 4.309409 28 H 3.407878 2.031756 3.265375 3.131936 4.193451 29 H 3.935022 3.209051 4.319810 4.522347 5.248412 30 C 4.410473 4.277753 2.465280 2.453020 3.163715 31 H 5.189165 5.285559 3.330986 3.432880 3.821973 32 H 4.668918 4.289557 2.516564 2.081673 3.066745 33 C 5.031107 4.574424 3.369267 3.211305 4.320307 34 H 5.369144 4.547020 3.652261 3.169258 4.626372 35 H 6.019836 5.666727 4.340558 4.206382 5.210525 36 C 2.404772 2.785979 3.793165 4.475239 4.363652 37 H 2.646722 2.579296 4.169693 4.681631 4.688254 38 H 3.458548 3.755217 4.634658 5.287730 5.298539 39 H 2.159334 3.199719 3.910506 4.773207 4.235141 16 17 18 19 20 16 C 0.000000 17 H 1.099445 0.000000 18 H 1.099972 1.793611 0.000000 19 H 1.109085 1.801970 1.807168 0.000000 20 C 5.367745 5.190406 5.932452 6.133059 0.000000 21 H 6.017132 5.903125 6.428451 6.861662 1.098613 22 H 5.217388 4.824668 5.785427 6.032994 1.097728 23 H 6.048078 5.872060 6.729955 6.683704 1.109694 24 C 2.382670 3.357478 2.630343 2.581270 5.177314 25 H 2.284491 3.371974 2.140635 2.370548 6.080210 26 H 2.891929 3.823481 3.367870 2.691914 5.592185 27 C 3.733097 4.623831 3.757879 4.105620 5.097371 28 H 4.537498 5.426413 4.704228 4.739309 5.393427 29 H 4.145224 5.109978 3.888452 4.487166 6.035450 30 C 3.700901 3.663850 4.551113 4.172016 2.378203 31 H 3.986488 3.633976 4.862360 4.507872 2.350176 32 H 4.553974 4.592990 5.454115 4.836601 2.798200 33 C 2.407446 2.601827 3.372415 2.675546 3.777524 34 H 2.967892 3.372082 3.919147 2.849884 4.519903 35 H 2.311839 2.108514 3.387663 2.470574 4.269116 36 C 5.241823 5.913579 4.961369 5.947531 5.211119 37 H 5.972293 6.741983 5.720876 6.542047 5.928205 38 H 4.959798 5.664421 4.464258 5.674938 5.844644 39 H 5.884294 6.408151 5.617152 6.699186 4.993720 21 22 23 24 25 21 H 0.000000 22 H 1.787587 0.000000 23 H 1.805099 1.804730 0.000000 24 C 5.654701 5.514813 5.744399 0.000000 25 H 6.516516 6.312718 6.727905 1.101650 0.000000 26 H 6.181916 5.982301 5.972950 1.104350 1.770140 27 C 5.303698 5.661003 5.683741 1.551265 2.152670 28 H 5.612337 6.099842 5.793028 2.196531 2.902899 29 H 6.143426 6.552559 6.693808 2.145351 2.197280 30 C 3.349357 2.626138 2.586696 3.573867 4.520075 31 H 3.418972 2.149315 2.534666 4.419647 5.254163 32 H 3.754142 3.250133 2.561392 4.103004 5.127010 33 C 4.645596 3.885210 4.127267 2.503668 3.308947 34 H 5.380360 4.779481 4.684062 2.506742 3.345691 35 H 5.216138 4.105814 4.599929 3.283351 3.856254 36 C 4.917196 5.801901 5.991279 3.710686 4.032622 37 H 5.627425 6.635085 6.581142 4.113469 4.436710 38 H 5.614279 6.279591 6.712721 3.689129 3.708011 39 H 4.485462 5.576626 5.812533 4.597626 4.975760 26 27 28 29 30 26 H 0.000000 27 C 2.189088 0.000000 28 H 2.315472 1.104436 0.000000 29 H 2.824827 1.101403 1.768391 0.000000 30 C 3.686208 4.075713 4.317811 5.112779 0.000000 31 H 4.582572 5.037186 5.375331 6.025588 1.099942 32 H 3.953441 4.501321 4.473117 5.590919 1.107898 33 C 2.518132 3.524983 3.888112 4.450654 1.549268 34 H 2.037203 3.551703 3.643178 4.480511 2.204659 35 H 3.276476 4.488914 4.925377 5.324610 2.137280 36 C 4.557674 2.404737 2.966330 2.293613 5.269819 37 H 4.782216 2.613968 2.804026 2.352027 5.891570 38 H 4.647358 2.641458 3.433056 2.171357 5.728730 39 H 5.465708 3.375468 3.890082 3.383081 5.543310 31 32 33 34 35 31 H 0.000000 32 H 1.774652 0.000000 33 C 2.155685 2.180944 0.000000 34 H 2.946482 2.323576 1.103971 0.000000 35 H 2.202718 2.772409 1.101306 1.766792 0.000000 36 C 6.061827 5.824896 5.224236 5.581958 6.134564 37 H 6.783687 6.286680 5.821386 5.994618 6.803658 38 H 6.453300 6.405276 5.446783 5.851069 6.246077 39 H 6.225705 6.119393 5.753758 6.233074 6.628809 36 37 38 39 36 C 0.000000 37 H 1.108944 0.000000 38 H 1.099546 1.808501 0.000000 39 H 1.099312 1.803276 1.794307 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 -0.016656 0.126305 -0.577002 2 16 0 1.510397 1.720488 -0.004426 3 16 0 1.482019 -1.604326 -0.511957 4 16 0 3.533511 0.947325 -0.355404 5 16 0 3.417352 -0.962705 0.243742 6 7 0 -1.805465 1.499118 -0.034126 7 7 0 -1.799940 -1.390349 -0.566714 8 8 0 -0.400512 0.404175 -2.199457 9 7 0 -0.548033 -0.329489 1.821755 10 6 0 -1.892352 1.822291 1.421032 11 1 0 -1.236434 2.686920 1.611562 12 1 0 -2.928639 2.144100 1.636693 13 6 0 -1.509322 0.671728 2.380512 14 1 0 -2.405900 0.166384 2.784009 15 1 0 -1.012626 1.157297 3.236085 16 6 0 -1.623883 -2.351180 -1.701798 17 1 0 -0.749659 -2.990080 -1.511225 18 1 0 -1.463679 -1.784287 -2.630724 19 1 0 -2.528270 -2.985556 -1.800390 20 6 0 0.658208 -0.322942 2.713062 21 1 0 1.097954 0.683764 2.723877 22 1 0 1.404996 -1.034258 2.337105 23 1 0 0.354432 -0.608570 3.741439 24 6 0 -3.054656 -0.631339 -0.881950 25 1 0 -3.198625 -0.718152 -1.970697 26 1 0 -3.909960 -1.143175 -0.406487 27 6 0 -3.083363 0.879900 -0.533014 28 1 0 -3.891935 1.094601 0.188023 29 1 0 -3.339713 1.414575 -1.461181 30 6 0 -1.095220 -1.711523 1.904866 31 1 0 -0.237400 -2.387478 2.035639 32 1 0 -1.717428 -1.797858 2.817468 33 6 0 -1.908153 -2.212251 0.684766 34 1 0 -2.973025 -2.349276 0.941722 35 1 0 -1.514397 -3.211505 0.441204 36 6 0 -1.657783 2.803968 -0.753113 37 1 0 -2.547140 3.438117 -0.561658 38 1 0 -1.562789 2.606568 -1.830616 39 1 0 -0.755364 3.320273 -0.395963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4023948 0.2423209 0.2244564 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2416.4837404560 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53145 LenP2D= 106707. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 5.46D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999815 -0.018436 -0.005461 -0.000018 Ang= -2.20 deg. ExpMin= 3.30D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 19830123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1527 1185. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1246 1000. Error on total polarization charges = 0.02080 SCF Done: E(RMN15L) = -2255.44923006 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0239 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53145 LenP2D= 106707. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.004891751 0.000733830 -0.000648845 2 16 -0.002574568 0.000711815 -0.002140034 3 16 -0.003418207 0.000055435 -0.000986791 4 16 0.000115037 -0.001448139 -0.000354900 5 16 0.001975358 0.000764579 0.001289503 6 7 -0.000430402 0.001191258 -0.000629829 7 7 -0.002561701 -0.002460206 -0.001075916 8 8 -0.000724736 0.000561802 0.000306336 9 7 -0.001767415 -0.000879622 0.001472850 10 6 -0.001520671 -0.001758712 -0.000563657 11 1 -0.001237744 -0.004015275 0.001938091 12 1 -0.002548490 0.002979039 0.001100712 13 6 0.005030520 0.003221290 0.001462960 14 1 0.001932336 -0.003936476 0.002512126 15 1 0.002084781 0.001189087 -0.004276264 16 6 -0.000137166 -0.002438903 0.000842949 17 1 0.000365881 0.000775956 0.000129603 18 1 -0.000422299 0.000189292 -0.001517295 19 1 -0.001172494 0.000601369 0.000642200 20 6 0.001374530 0.000080396 0.000983200 21 1 0.000694358 0.000123258 -0.000004721 22 1 0.000981137 0.000170992 0.000646065 23 1 0.000652094 -0.000814503 0.001329107 24 6 0.000981028 0.000685128 0.000287870 25 1 -0.001549154 0.001559557 0.000071523 26 1 0.000319761 -0.000196453 0.000860960 27 6 0.000820358 -0.000419028 -0.001029052 28 1 -0.001413374 -0.000553876 0.000241957 29 1 -0.000080224 -0.000267800 -0.002112601 30 6 -0.000321431 -0.000398182 -0.002946441 31 1 0.000145682 0.000254463 0.002402132 32 1 -0.001709071 -0.001492938 0.000420662 33 6 0.001195308 0.001945918 -0.000107063 34 1 0.000118830 0.001400515 0.001551247 35 1 0.000569375 0.001290539 -0.001030144 36 6 0.000270828 0.001060121 0.000230028 37 1 -0.000885063 -0.000933097 0.000065971 38 1 -0.000495702 0.000868589 -0.000788665 39 1 0.000450961 -0.000401015 -0.000575835 ------------------------------------------------------------------- Cartesian Forces: Max 0.005030520 RMS 0.001561635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006541955 RMS 0.001167533 Search for a local minimum. Step number 8 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.58D-03 DEPred=-5.56D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-01 DXNew= 2.0182D+00 1.4879D+00 Trust test= 1.18D+00 RLast= 4.96D-01 DXMaxT set to 1.49D+00 ITU= 1 1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00624 0.00667 0.00764 0.00965 Eigenvalues --- 0.01100 0.01200 0.01425 0.01513 0.01953 Eigenvalues --- 0.02195 0.02322 0.02586 0.03276 0.03354 Eigenvalues --- 0.03580 0.04237 0.04364 0.04642 0.04768 Eigenvalues --- 0.05031 0.05586 0.05688 0.05861 0.05949 Eigenvalues --- 0.05983 0.06047 0.06069 0.06198 0.06236 Eigenvalues --- 0.06306 0.06408 0.06701 0.06750 0.07098 Eigenvalues --- 0.07513 0.07587 0.07725 0.08449 0.08579 Eigenvalues --- 0.09380 0.09459 0.09649 0.09711 0.09856 Eigenvalues --- 0.09979 0.10183 0.10233 0.10348 0.10442 Eigenvalues --- 0.11300 0.11458 0.12371 0.13159 0.13428 Eigenvalues --- 0.14873 0.15605 0.15955 0.15972 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16447 0.16839 0.17559 0.18231 0.18260 Eigenvalues --- 0.19653 0.20264 0.21324 0.21979 0.23996 Eigenvalues --- 0.31363 0.32296 0.33143 0.34336 0.34900 Eigenvalues --- 0.35833 0.36898 0.37721 0.38197 0.39589 Eigenvalues --- 0.44705 0.47807 0.49684 0.50509 0.52737 Eigenvalues --- 0.52813 0.53023 0.53258 0.53337 0.53359 Eigenvalues --- 0.53443 0.53491 0.53632 0.53805 0.53887 Eigenvalues --- 0.54017 0.54456 0.54878 0.55001 0.55085 Eigenvalues --- 0.55136 0.55474 0.55631 0.55756 0.55908 Eigenvalues --- 0.78883 RFO step: Lambda=-7.68663491D-03 EMin= 3.67804130D-03 Quartic linear search produced a step of 0.52976. Iteration 1 RMS(Cart)= 0.07092124 RMS(Int)= 0.00339342 Iteration 2 RMS(Cart)= 0.00422670 RMS(Int)= 0.00075542 Iteration 3 RMS(Cart)= 0.00000864 RMS(Int)= 0.00075540 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30972 0.00054 0.00181 0.00423 0.00574 4.31545 R2 4.32799 0.00153 0.00166 0.01987 0.02155 4.34953 R3 4.38285 -0.00047 -0.00522 -0.00370 -0.00844 4.37441 R4 4.42392 -0.00114 -0.00330 -0.00728 -0.01083 4.41308 R5 3.19409 -0.00054 -0.00119 -0.00150 -0.00269 3.19140 R6 4.14620 0.00007 -0.00086 -0.00251 -0.00361 4.14259 R7 4.10913 -0.00131 -0.00397 -0.00594 -0.00964 4.09950 R8 3.78921 -0.00159 -0.00393 -0.00618 -0.00982 3.77939 R9 2.82163 -0.00530 -0.00584 -0.01624 -0.02184 2.79979 R10 2.84424 0.00028 -0.01135 -0.00428 -0.01583 2.82841 R11 2.82916 -0.00088 -0.00025 -0.00408 -0.00432 2.82484 R12 2.82993 0.00056 0.00232 0.00326 0.00558 2.83551 R13 2.83445 0.00015 -0.00807 -0.00198 -0.00988 2.82457 R14 2.83675 -0.00343 -0.00346 -0.00668 -0.01027 2.82649 R15 2.82748 0.00130 -0.00089 -0.00116 -0.00267 2.82481 R16 2.83427 -0.00362 0.00151 -0.01025 -0.00873 2.82553 R17 2.81331 0.00013 -0.00261 -0.00805 -0.01056 2.80274 R18 2.08223 -0.00057 -0.00826 -0.00630 -0.01456 2.06767 R19 2.09066 -0.00068 -0.00689 -0.00591 -0.01280 2.07786 R20 2.92212 -0.00654 -0.01026 -0.02281 -0.03320 2.88893 R21 2.08901 -0.00152 -0.00791 -0.00845 -0.01636 2.07265 R22 2.08255 -0.00066 -0.00757 -0.00615 -0.01372 2.06883 R23 2.07765 -0.00073 -0.00787 -0.00644 -0.01432 2.06333 R24 2.07865 -0.00156 -0.00752 -0.00832 -0.01584 2.06281 R25 2.09587 -0.00140 -0.00772 -0.00792 -0.01564 2.08023 R26 2.07608 -0.00007 -0.00697 -0.00551 -0.01248 2.06360 R27 2.07441 -0.00048 -0.00691 -0.00667 -0.01357 2.06083 R28 2.09702 -0.00167 -0.00801 -0.00843 -0.01644 2.08058 R29 2.08182 -0.00184 -0.00814 -0.00929 -0.01742 2.06439 R30 2.08692 -0.00070 -0.00644 -0.00556 -0.01200 2.07492 R31 2.93147 -0.00160 -0.00832 -0.00570 -0.01403 2.91743 R32 2.08708 -0.00094 -0.00732 -0.00678 -0.01411 2.07298 R33 2.08135 -0.00153 -0.00708 -0.00782 -0.01490 2.06645 R34 2.07859 -0.00033 -0.00788 -0.00561 -0.01349 2.06510 R35 2.09362 -0.00115 -0.00704 -0.00700 -0.01404 2.07958 R36 2.92769 -0.00301 -0.00724 -0.00909 -0.01613 2.91156 R37 2.08620 -0.00070 -0.00658 -0.00572 -0.01231 2.07390 R38 2.08117 -0.00117 -0.00835 -0.00777 -0.01612 2.06505 R39 2.09560 -0.00127 -0.00740 -0.00734 -0.01474 2.08086 R40 2.07784 -0.00128 -0.00698 -0.00723 -0.01420 2.06364 R41 2.07740 -0.00079 -0.00826 -0.00686 -0.01512 2.06228 A1 1.65382 -0.00013 -0.00662 -0.01169 -0.02004 1.63378 A2 1.61472 -0.00034 0.00020 0.00123 0.00249 1.61721 A3 2.86435 -0.00056 -0.00410 -0.00777 -0.01217 2.85218 A4 1.85266 0.00036 0.00244 0.00405 0.00676 1.85942 A5 2.80936 0.00018 -0.00504 0.00282 -0.00239 2.80697 A6 1.57959 0.00006 0.00322 0.00180 0.00589 1.58547 A7 1.87559 0.00046 0.00528 0.00609 0.01104 1.88663 A8 1.36426 0.00023 -0.00039 0.00459 0.00377 1.36803 A9 1.52300 -0.00041 0.00419 -0.00247 0.00192 1.52492 A10 1.50849 0.00017 0.00322 0.00939 0.01264 1.52112 A11 1.90808 -0.00037 -0.00232 -0.01697 -0.02356 1.88452 A12 1.94906 -0.00052 -0.00384 0.00523 -0.00167 1.94738 A13 1.80745 -0.00024 -0.01263 -0.01511 -0.03110 1.77635 A14 1.80163 0.00086 -0.01395 0.00249 -0.01382 1.78781 A15 1.98352 -0.00016 0.00065 0.00712 0.00626 1.98978 A16 1.91106 -0.00003 0.00276 -0.00040 0.00251 1.91358 A17 1.90434 0.00045 0.00423 0.00207 0.00627 1.91061 A18 1.94193 -0.00005 -0.01640 -0.02048 -0.03650 1.90543 A19 1.85994 -0.00089 0.01655 -0.00356 0.01341 1.87335 A20 1.85787 0.00073 -0.00736 0.01639 0.00897 1.86683 A21 1.89947 0.00032 -0.00134 -0.00587 -0.00736 1.89211 A22 1.88437 -0.00004 -0.00017 -0.00472 -0.00467 1.87970 A23 1.99686 -0.00082 0.00387 0.00388 0.00732 2.00417 A24 1.83767 0.00056 -0.00277 0.01504 0.01240 1.85007 A25 1.86407 -0.00019 0.01340 -0.00022 0.01381 1.87788 A26 1.97357 0.00030 -0.01294 -0.00703 -0.02053 1.95304 A27 1.86697 0.00128 0.00953 0.00941 0.02010 1.88707 A28 1.94358 -0.00159 -0.01640 -0.01250 -0.02841 1.91517 A29 1.84054 -0.00014 0.01355 0.00659 0.02004 1.86058 A30 1.87939 -0.00060 0.00995 0.00686 0.01754 1.89692 A31 1.88330 0.00129 -0.00762 0.00112 -0.00520 1.87810 A32 2.01446 -0.00126 -0.00095 -0.01862 -0.02331 1.99115 A33 1.87091 -0.00002 0.00397 0.00631 0.00979 1.88070 A34 1.90616 0.00037 -0.00431 0.00971 0.00675 1.91291 A35 1.90445 0.00029 -0.00051 -0.00369 -0.00364 1.90082 A36 2.01011 -0.00189 0.00057 -0.02644 -0.03022 1.97990 A37 1.92996 -0.00006 -0.00079 0.00821 0.00826 1.93822 A38 1.87046 0.00122 0.00262 0.00686 0.01118 1.88164 A39 1.94520 0.00209 -0.00472 0.00396 0.00045 1.94565 A40 1.83954 -0.00105 0.00250 0.00857 0.01234 1.85189 A41 1.85833 -0.00028 0.00041 0.00101 0.00081 1.85915 A42 1.91234 -0.00059 0.00280 -0.00431 -0.00153 1.91082 A43 1.90346 0.00014 0.00503 0.00371 0.00874 1.91220 A44 1.91612 -0.00029 -0.00341 -0.00348 -0.00689 1.90924 A45 1.90716 0.00024 -0.00240 0.00064 -0.00178 1.90539 A46 1.90860 0.00032 -0.00029 0.00151 0.00121 1.90981 A47 1.91609 0.00018 -0.00170 0.00193 0.00025 1.91634 A48 1.90898 -0.00090 -0.00095 -0.00527 -0.00625 1.90273 A49 1.91854 -0.00104 0.00263 -0.00611 -0.00349 1.91505 A50 1.90651 0.00021 -0.00340 -0.00271 -0.00613 1.90038 A51 1.90164 0.00055 -0.00051 0.00313 0.00260 1.90425 A52 1.91379 0.00049 0.00054 0.00433 0.00484 1.91864 A53 1.91435 0.00070 0.00170 0.00664 0.00834 1.92269 A54 1.85162 0.00024 -0.00137 0.00148 0.00023 1.85185 A55 1.89954 -0.00019 -0.00095 -0.00083 -0.00185 1.89769 A56 2.05012 0.00047 0.00284 0.00550 0.00821 2.05834 A57 1.86268 0.00023 0.00367 0.00384 0.00750 1.87018 A58 1.87198 -0.00072 -0.00602 -0.01156 -0.01740 1.85459 A59 1.91807 -0.00004 0.00184 0.00139 0.00312 1.92120 A60 2.04839 -0.00002 0.00110 0.00069 0.00137 2.04975 A61 1.90204 -0.00044 -0.00416 -0.00508 -0.00903 1.89301 A62 1.85170 0.00094 -0.00043 0.00945 0.00908 1.86077 A63 1.92813 0.00032 0.00328 0.00219 0.00544 1.93358 A64 1.86259 -0.00085 -0.00278 -0.00926 -0.01175 1.85084 A65 1.86022 0.00008 0.00319 0.00252 0.00568 1.86590 A66 1.86553 -0.00009 0.00288 0.00171 0.00416 1.86969 A67 1.90154 -0.00074 -0.00603 -0.00288 -0.00749 1.89406 A68 2.03637 0.00006 -0.00106 -0.02154 -0.02402 2.01235 A69 1.86729 -0.00001 0.00291 0.00316 0.00578 1.87306 A70 1.87992 -0.00033 -0.00187 0.01024 0.00962 1.88954 A71 1.90587 0.00108 0.00362 0.01109 0.01397 1.91984 A72 2.02837 -0.00289 0.00184 -0.00683 -0.00602 2.02234 A73 1.90873 0.00146 -0.00429 0.00579 0.00099 1.90972 A74 1.86151 0.00022 0.00429 -0.00349 0.00192 1.86342 A75 1.94223 0.00131 0.00004 0.00494 0.00546 1.94769 A76 1.85440 0.00019 -0.00450 -0.00570 -0.01007 1.84433 A77 1.85848 -0.00020 0.00306 0.00556 0.00849 1.86696 A78 1.91387 -0.00022 -0.00002 -0.00139 -0.00141 1.91246 A79 1.89934 0.00004 0.00330 0.00186 0.00515 1.90449 A80 1.91165 -0.00037 0.00261 -0.00223 0.00037 1.91203 A81 1.91892 0.00012 -0.00333 0.00011 -0.00322 1.91570 A82 1.91100 0.00024 -0.00035 0.00110 0.00075 1.91175 A83 1.90897 0.00019 -0.00216 0.00056 -0.00163 1.90735 D1 0.32037 0.00114 -0.00630 0.12108 0.11366 0.43403 D2 -3.12851 0.00114 -0.01463 0.11988 0.10454 -3.02397 D3 2.22181 0.00016 -0.02458 0.07424 0.04949 2.27129 D4 -1.59479 0.00062 -0.01014 0.11780 0.10751 -1.48728 D5 0.11408 -0.00120 0.03974 -0.11112 -0.07140 0.04268 D6 -1.84249 0.00010 0.06755 -0.08181 -0.01447 -1.85696 D7 -2.76564 -0.00058 0.04533 -0.09948 -0.05432 -2.81997 D8 2.00930 -0.00077 0.04103 -0.10982 -0.06942 1.93989 D9 -1.14905 0.00124 -0.00442 0.00420 -0.00028 -1.14933 D10 2.95071 0.00144 0.01464 0.02625 0.04113 2.99184 D11 0.92370 0.00033 0.01954 0.00565 0.02530 0.94900 D12 0.81359 -0.00004 -0.03306 -0.02709 -0.06063 0.75296 D13 -1.36984 0.00016 -0.01400 -0.00504 -0.01922 -1.38906 D14 2.88634 -0.00095 -0.00911 -0.02564 -0.03505 2.85129 D15 1.76596 0.00062 -0.00943 -0.00967 -0.01941 1.74655 D16 -0.41746 0.00083 0.00963 0.01238 0.02199 -0.39547 D17 -2.44448 -0.00029 0.01452 -0.00822 0.00617 -2.43830 D18 -3.00013 0.00087 -0.00698 0.00026 -0.00703 -3.00715 D19 1.09963 0.00108 0.01207 0.02232 0.03438 1.13401 D20 -0.92738 -0.00004 0.01697 0.00171 0.01855 -0.90883 D21 -2.87087 0.00093 -0.00145 0.05253 0.05105 -2.81982 D22 1.42618 0.00013 0.00256 0.04031 0.04264 1.46881 D23 -0.78774 0.00038 0.01701 0.05057 0.06816 -0.71958 D24 -0.95965 -0.00005 -0.02076 0.00435 -0.01612 -0.97577 D25 -2.94579 -0.00085 -0.01675 -0.00787 -0.02453 -2.97032 D26 1.12348 -0.00060 -0.00230 0.00239 0.00099 1.12447 D27 2.45093 -0.00007 -0.01210 0.00552 -0.00627 2.44466 D28 0.46479 -0.00086 -0.00808 -0.00670 -0.01468 0.45011 D29 -1.74913 -0.00061 0.00637 0.00356 0.01084 -1.73829 D30 0.91598 0.00041 -0.01574 0.01024 -0.00545 0.91053 D31 -1.07016 -0.00039 -0.01172 -0.00197 -0.01386 -1.08402 D32 2.99911 -0.00014 0.00273 0.00829 0.01165 3.01077 D33 -0.69051 -0.00088 -0.03117 -0.09978 -0.13008 -0.82059 D34 -0.54230 0.00050 -0.06293 0.06288 0.00047 -0.54183 D35 0.71473 0.00053 0.05280 0.02155 0.07318 0.78791 D36 1.48360 -0.00072 -0.01226 -0.05818 -0.07084 1.41277 D37 -2.78532 -0.00039 -0.00634 -0.04676 -0.05303 -2.83835 D38 -0.65047 0.00012 -0.01360 -0.06342 -0.07692 -0.72739 D39 -2.63277 -0.00092 -0.02134 -0.06949 -0.09119 -2.72396 D40 -0.61850 -0.00059 -0.01542 -0.05807 -0.07338 -0.69188 D41 1.51634 -0.00009 -0.02267 -0.07472 -0.09727 1.41907 D42 -0.61443 -0.00058 -0.02874 -0.06260 -0.09192 -0.70634 D43 1.39984 -0.00025 -0.02282 -0.05118 -0.07411 1.32573 D44 -2.74850 0.00026 -0.03008 -0.06783 -0.09800 -2.84650 D45 0.31126 -0.00079 -0.01042 -0.01860 -0.02906 0.28220 D46 2.51868 -0.00075 -0.00870 -0.01957 -0.02851 2.49017 D47 -1.76758 -0.00039 -0.00720 -0.01424 -0.02164 -1.78921 D48 -1.89602 -0.00053 -0.00118 -0.01263 -0.01305 -1.90907 D49 0.31141 -0.00049 0.00054 -0.01360 -0.01250 0.29890 D50 2.30833 -0.00013 0.00204 -0.00827 -0.00563 2.30270 D51 2.36755 0.00013 -0.00804 -0.00724 -0.01522 2.35233 D52 -1.70821 0.00017 -0.00633 -0.00821 -0.01467 -1.72288 D53 0.28872 0.00052 -0.00483 -0.00289 -0.00780 0.28092 D54 3.06641 0.00042 0.00616 0.00347 0.00993 3.07633 D55 0.96682 0.00038 0.00821 0.00304 0.01156 0.97838 D56 -1.11931 0.00035 0.00733 0.00258 0.01021 -1.10911 D57 -1.06845 -0.00005 0.01891 0.01110 0.02967 -1.03878 D58 3.11515 -0.00008 0.02096 0.01068 0.03130 -3.13673 D59 1.02902 -0.00012 0.02009 0.01021 0.02995 1.05897 D60 1.00568 -0.00018 0.00472 -0.00615 -0.00140 1.00428 D61 -1.09391 -0.00021 0.00677 -0.00658 0.00023 -1.09367 D62 3.10314 -0.00025 0.00589 -0.00705 -0.00112 3.10202 D63 1.18379 -0.00055 -0.00548 -0.01207 -0.01761 1.16618 D64 -0.90304 -0.00058 -0.00723 -0.01251 -0.01982 -0.92286 D65 -3.00306 -0.00071 -0.00620 -0.01505 -0.02130 -3.02436 D66 -3.08289 -0.00016 -0.00773 -0.01260 -0.02018 -3.10307 D67 1.11347 -0.00019 -0.00948 -0.01304 -0.02240 1.09108 D68 -0.98655 -0.00032 -0.00844 -0.01558 -0.02387 -1.01042 D69 -0.98034 0.00037 -0.01740 -0.01314 -0.03062 -1.01096 D70 -3.06716 0.00035 -0.01915 -0.01359 -0.03283 -3.10000 D71 1.11600 0.00022 -0.01812 -0.01612 -0.03431 1.08169 D72 1.63734 0.00015 -0.00346 -0.01288 -0.01630 1.62104 D73 -2.64730 0.00044 -0.00036 -0.00809 -0.00838 -2.65568 D74 -0.45462 0.00060 0.00357 -0.00256 0.00085 -0.45377 D75 -0.38955 -0.00048 -0.00046 -0.01140 -0.01178 -0.40133 D76 1.60901 -0.00018 0.00264 -0.00661 -0.00387 1.60514 D77 -2.48150 -0.00003 0.00657 -0.00108 0.00536 -2.47614 D78 -2.41845 -0.00074 -0.00821 -0.01669 -0.02516 -2.44362 D79 -0.41990 -0.00045 -0.00511 -0.01190 -0.01725 -0.43715 D80 1.77278 -0.00029 -0.00119 -0.00637 -0.00801 1.76477 D81 0.26592 -0.00136 -0.01194 -0.02215 -0.03409 0.23183 D82 2.48255 -0.00062 -0.01417 -0.01578 -0.03058 2.45197 D83 -1.79744 -0.00001 -0.01042 -0.00828 -0.01914 -1.81658 D84 2.36882 -0.00160 -0.00214 -0.02730 -0.02891 2.33990 D85 -1.69774 -0.00086 -0.00437 -0.02094 -0.02541 -1.72315 D86 0.30545 -0.00025 -0.00062 -0.01343 -0.01397 0.29149 D87 -1.90117 -0.00088 -0.00398 -0.01297 -0.01664 -1.91781 D88 0.31546 -0.00014 -0.00620 -0.00661 -0.01313 0.30232 D89 2.31865 0.00046 -0.00246 0.00090 -0.00169 2.31696 D90 2.10477 -0.00413 -0.03509 -0.12321 -0.15798 1.94680 D91 -1.95399 -0.00287 -0.04186 -0.13253 -0.17498 -2.12897 D92 0.06468 -0.00255 -0.04031 -0.12316 -0.16314 -0.09846 D93 -2.17583 -0.00439 -0.02170 -0.11643 -0.13774 -2.31357 D94 0.04859 -0.00312 -0.02847 -0.12576 -0.15475 -0.10615 D95 2.06726 -0.00280 -0.02692 -0.11639 -0.14290 1.92436 D96 -1.04030 -0.00051 0.04215 0.02446 0.06741 -0.97289 D97 -3.12750 0.00001 0.04175 0.02760 0.07015 -3.05734 D98 1.05443 -0.00033 0.04015 0.02490 0.06587 1.12030 D99 -3.11111 0.00077 0.04988 0.03103 0.08010 -3.03101 D100 1.08488 0.00130 0.04949 0.03417 0.08285 1.16773 D101 -1.01638 0.00095 0.04789 0.03147 0.07857 -0.93781 D102 -2.59664 -0.00015 -0.02574 -0.04990 -0.07699 -2.67362 D103 -0.58460 -0.00058 -0.02382 -0.04674 -0.07181 -0.65641 D104 1.58251 0.00030 -0.02483 -0.05046 -0.07701 1.50550 D105 -0.57773 0.00050 -0.01458 -0.04122 -0.05637 -0.63411 D106 1.43431 0.00008 -0.01265 -0.03806 -0.05120 1.38311 D107 -2.68177 0.00096 -0.01367 -0.04179 -0.05640 -2.73816 D108 0.47016 0.00117 0.03619 0.11165 0.14668 0.61684 D109 -1.74656 0.00101 0.04102 0.11910 0.15991 -1.58665 D110 2.52769 0.00090 0.04142 0.11115 0.15170 2.67939 D111 -1.64954 0.00255 0.02713 0.10820 0.13498 -1.51456 D112 2.41693 0.00239 0.03196 0.11565 0.14821 2.56514 D113 0.40798 0.00229 0.03236 0.10770 0.14001 0.54799 D114 2.59367 0.00220 0.02509 0.09723 0.12145 2.71511 D115 0.37695 0.00204 0.02992 0.10468 0.13467 0.51162 D116 -1.63199 0.00194 0.03032 0.09673 0.12647 -1.50552 D117 0.10485 0.00009 0.00521 0.01511 0.02045 0.12530 D118 -2.08974 0.00042 0.00715 0.01967 0.02703 -2.06272 D119 2.17789 0.00065 0.00324 0.02072 0.02411 2.20200 D120 -1.97634 0.00002 0.00978 0.01852 0.02828 -1.94806 D121 2.11224 0.00036 0.01173 0.02308 0.03486 2.14711 D122 0.09669 0.00058 0.00782 0.02414 0.03195 0.12864 D123 2.28835 0.00017 0.00779 0.01963 0.02739 2.31574 D124 0.09376 0.00051 0.00973 0.02419 0.03397 0.12773 D125 -1.92180 0.00073 0.00582 0.02524 0.03105 -1.89074 D126 0.23485 0.00200 0.01423 0.06245 0.07491 0.30976 D127 -1.96503 0.00122 0.01862 0.05570 0.07373 -1.89129 D128 2.30211 0.00068 0.01753 0.04984 0.06666 2.36877 D129 -1.86152 0.00233 0.01262 0.06661 0.07809 -1.78343 D130 2.22179 0.00155 0.01702 0.05987 0.07692 2.29870 D131 0.20573 0.00102 0.01593 0.05401 0.06985 0.27558 D132 2.39976 0.00195 0.00831 0.05152 0.05830 2.45806 D133 0.19988 0.00117 0.01271 0.04478 0.05713 0.25701 D134 -1.81617 0.00063 0.01162 0.03892 0.05006 -1.76612 Item Value Threshold Converged? Maximum Force 0.006542 0.000450 NO RMS Force 0.001168 0.000300 NO Maximum Displacement 0.429092 0.001800 NO RMS Displacement 0.071328 0.001200 NO Predicted change in Energy=-6.332620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.238685 0.300409 18.673585 2 16 0 3.849032 1.554061 19.982106 3 16 0 3.693335 -1.381823 18.391276 4 16 0 2.400848 0.201920 20.920223 5 16 0 1.813127 -0.909535 19.364868 6 7 0 6.613392 2.105843 18.216353 7 7 0 6.499060 -0.509921 16.882366 8 8 0 6.461979 -0.275451 19.685534 9 7 0 4.375060 1.381508 16.606638 10 6 0 5.962751 3.172409 17.419985 11 1 0 5.360449 3.792656 18.090601 12 1 0 6.757469 3.806069 17.000560 13 6 0 5.088647 2.653298 16.278252 14 1 0 5.660393 2.555219 15.347416 15 1 0 4.332779 3.424824 16.099512 16 6 0 6.836112 -1.947015 17.151846 17 1 0 5.922947 -2.545250 17.131282 18 1 0 7.300342 -2.035215 18.135858 19 1 0 7.529700 -2.310987 16.378386 20 6 0 2.912988 1.679786 16.701639 21 1 0 2.758834 2.474593 17.434446 22 1 0 2.375535 0.787479 17.024476 23 1 0 2.550647 2.004493 15.713982 24 6 0 7.801089 0.224096 16.874022 25 1 0 8.496830 -0.386426 17.454204 26 1 0 8.180518 0.257286 15.844200 27 6 0 7.839741 1.635341 17.498790 28 1 0 8.112103 2.386493 16.747168 29 1 0 8.646283 1.617093 18.236987 30 6 0 4.538809 0.413951 15.494547 31 1 0 3.673737 -0.253353 15.518595 32 1 0 4.500817 0.965391 14.542970 33 6 0 5.814867 -0.447454 15.553783 34 1 0 6.538725 -0.150497 14.784197 35 1 0 5.495465 -1.464990 15.315540 36 6 0 7.068695 2.722949 19.499483 37 1 0 7.775598 3.539700 19.285655 38 1 0 7.558629 1.960678 20.108939 39 1 0 6.207283 3.118170 20.040528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.283639 0.000000 3 S 2.301675 3.342812 0.000000 4 S 3.620829 2.192164 3.251820 0.000000 5 S 3.698147 3.255027 2.169360 1.999969 0.000000 6 N 2.314838 3.326264 4.552048 5.355498 5.783956 7 N 2.335304 4.570674 3.302895 5.797098 5.317940 8 O 1.688817 3.203523 3.250315 4.271431 4.702842 9 N 2.487347 3.420565 3.359416 4.888349 4.406837 10 C 3.216235 3.694770 5.180220 5.810561 6.137119 11 H 3.542667 3.297496 5.444713 5.446043 6.026430 12 H 4.170776 4.734993 6.183626 6.879956 7.230035 13 C 3.360984 4.057524 4.763818 5.897576 5.740210 14 H 4.040471 5.075796 5.351140 6.871596 6.553313 15 H 4.148311 4.336854 5.363294 6.112178 5.983132 16 C 3.149345 5.402828 3.425299 6.204043 5.586073 17 H 3.308275 5.406724 2.812884 5.857319 4.955309 18 H 3.161442 5.310656 3.674596 6.063208 5.734732 19 H 4.163661 6.439931 4.430888 7.297130 6.600178 20 C 3.346657 3.413715 3.582912 4.499202 3.873896 21 H 3.523096 2.920015 4.081760 4.176582 4.009142 22 H 3.339824 3.392111 2.882813 3.939589 2.945097 23 H 4.346113 4.483925 4.465509 5.511502 4.729108 24 C 3.132118 5.200745 4.664191 6.747950 6.583702 25 H 3.546003 5.635406 4.994245 7.037075 6.971096 26 H 4.081869 6.129083 5.413786 7.692441 7.368870 27 C 3.150822 4.700982 5.205045 6.583499 6.802847 28 H 4.039723 5.415860 6.035628 7.403052 7.575834 29 H 3.679130 5.105196 5.792149 6.943193 7.372109 30 C 3.257145 4.681221 3.511505 5.835562 4.915317 31 H 3.565062 4.818755 3.086442 5.568222 4.322761 32 H 4.248367 5.509588 4.579399 6.757374 5.830071 33 C 3.259516 5.242195 3.664056 6.393425 5.545432 34 H 4.125621 6.095754 4.756408 7.409253 6.624950 35 H 3.802503 5.796744 3.565773 6.615717 5.501382 36 C 3.146386 3.459112 5.428658 5.492075 6.390154 37 H 4.159756 4.454854 6.456483 6.534564 7.439962 38 H 3.193568 3.733970 5.391027 5.509457 6.465490 39 H 3.278184 2.830406 5.412014 4.875174 5.998961 6 7 8 9 10 6 N 0.000000 7 N 2.938506 0.000000 8 O 2.802138 2.813201 0.000000 9 N 2.850610 2.857430 4.071897 0.000000 10 C 1.481586 3.759816 4.155680 2.527771 0.000000 11 H 2.104998 4.611771 4.506292 2.997795 1.094166 12 H 2.095156 4.325334 4.894405 3.421922 1.099554 13 C 2.526022 3.515703 4.698210 1.494822 1.528754 14 H 3.056296 3.529096 5.241612 2.148330 2.183549 15 H 3.379633 4.559369 5.575399 2.105732 2.112858 16 C 4.196241 1.500487 3.058378 4.175295 5.200304 17 H 4.825636 2.129890 3.459298 4.253309 5.725082 18 H 4.198422 2.130685 2.490204 4.750767 5.424110 19 H 4.870948 2.135428 4.027488 4.861931 5.797231 20 C 4.021054 4.205638 5.032088 1.495209 3.470591 21 H 3.950313 4.816784 5.132585 2.119502 3.279061 22 H 4.595442 4.325147 4.990999 2.127336 4.325787 23 H 4.772634 4.824662 6.022448 2.124483 3.989603 24 C 2.598740 1.494700 3.153944 3.626124 3.517117 25 H 3.215527 2.081666 3.021881 4.564312 4.368985 26 H 3.391188 2.119834 4.241819 4.040631 3.987421 27 C 1.496731 2.603757 3.214219 3.586696 2.427320 28 H 2.117405 3.318042 4.294514 3.872368 2.385385 29 H 2.090921 3.312062 3.232831 4.577869 3.207467 30 C 3.817672 2.573357 4.662427 1.483147 3.652946 31 H 4.635221 3.147721 5.013797 2.085296 4.537699 32 H 4.388319 3.412081 5.641968 2.108955 3.909654 33 C 3.774420 1.495712 4.185655 2.554730 4.075290 34 H 4.108083 2.129101 4.903529 3.217107 4.280284 35 H 4.734483 2.091483 4.630982 3.320360 5.113953 36 C 1.494839 4.198242 3.064820 4.174170 2.397798 37 H 2.133091 4.879014 4.054734 4.837209 2.627174 38 H 2.120478 4.199681 2.526299 4.768298 3.353445 39 H 2.125404 4.818938 3.421630 4.262000 2.632486 11 12 13 14 15 11 H 0.000000 12 H 1.772014 0.000000 13 C 2.157920 2.153039 0.000000 14 H 3.024282 2.345439 1.096799 0.000000 15 H 2.270647 2.614642 1.094777 1.756252 0.000000 16 C 6.000222 5.755610 4.997967 4.990831 6.019197 17 H 6.434730 6.407244 5.333724 5.409797 6.263782 18 H 6.142419 5.975300 5.506764 5.615775 6.539507 19 H 6.700133 6.196920 5.532892 5.313866 6.572488 20 C 3.519020 4.403461 2.420842 3.185677 2.328846 21 H 2.989353 4.236764 2.607058 3.575086 2.272068 22 H 4.367771 5.321072 3.376256 4.089955 3.412031 23 H 4.091556 4.753769 2.679701 3.179339 2.311271 24 C 4.491259 3.733053 3.689621 3.513864 4.782645 25 H 5.263707 4.561598 4.715770 4.597521 5.805181 26 H 5.049549 3.994508 3.935599 3.446494 4.990348 27 C 3.339333 2.476209 3.177179 3.197522 4.178398 28 H 3.369526 1.978493 3.071213 2.828189 3.972515 29 H 3.943502 3.144517 4.191316 4.259723 5.142276 30 C 4.339381 4.324002 2.435403 2.421699 3.077952 31 H 5.082361 5.308910 3.320793 3.444442 3.781638 32 H 4.617150 4.381972 2.491140 2.125865 2.915454 33 C 4.961902 4.590656 3.266024 3.013718 4.181978 34 H 5.279119 4.540323 3.492305 2.899928 4.402178 35 H 5.946598 5.675915 4.248836 4.023717 5.086917 36 C 2.459131 2.741281 3.781768 4.387608 4.420143 37 H 2.706490 2.515790 4.129151 4.577447 4.692303 38 H 3.501690 3.702614 4.610282 5.160318 5.350265 39 H 2.230308 3.165014 3.952489 4.758288 4.374861 16 17 18 19 20 16 C 0.000000 17 H 1.091869 0.000000 18 H 1.091590 1.779473 0.000000 19 H 1.100809 1.789801 1.793701 0.000000 20 C 5.361648 5.205322 5.925123 6.111038 0.000000 21 H 6.021186 5.941578 6.438606 6.839460 1.092011 22 H 5.233586 4.868533 5.784158 6.048416 1.090546 23 H 6.003921 5.837920 6.689120 6.622369 1.100996 24 C 2.392089 3.356021 2.635804 2.597297 5.103164 25 H 2.298879 3.374859 2.148195 2.407625 6.001239 26 H 2.894185 3.821965 3.358864 2.702767 5.523185 27 C 3.736430 4.613730 3.764278 4.113992 4.991024 28 H 4.535550 5.409440 4.705202 4.747791 5.247124 29 H 4.142115 5.095512 3.893731 4.486755 5.935646 30 C 3.687600 3.653985 4.538832 4.141484 2.388033 31 H 3.941651 3.593396 4.814287 4.454385 2.390682 32 H 4.554332 4.587637 5.454340 4.824680 2.773340 33 C 2.417732 2.626963 3.375609 2.663340 3.776721 34 H 2.986917 3.409227 3.919930 2.862025 4.491379 35 H 2.324156 2.155603 3.396606 2.446112 4.298845 36 C 5.232022 5.888551 4.955125 5.940899 5.117228 37 H 5.961528 6.715672 5.712056 6.537830 5.812177 38 H 4.953433 5.643163 4.463958 5.671419 5.768065 39 H 5.864811 6.373294 5.601778 6.681004 4.906068 21 22 23 24 25 21 H 0.000000 22 H 1.778018 0.000000 23 H 1.795643 1.796992 0.000000 24 C 5.550059 5.456800 5.664155 0.000000 25 H 6.411741 6.247637 6.640930 1.092430 0.000000 26 H 6.069596 5.947435 5.896197 1.097999 1.762535 27 C 5.150156 5.549900 5.594313 1.543839 2.126333 28 H 5.397926 5.961707 5.669497 2.188329 2.887385 29 H 6.003452 6.440553 6.608511 2.124257 2.156194 30 C 3.343316 2.675810 2.555536 3.547036 4.488517 31 H 3.456765 2.244178 2.529303 4.370374 5.198703 32 H 3.697679 3.272055 2.500833 4.107933 5.125506 33 C 4.627590 3.939162 4.085687 2.477718 3.287590 34 H 5.310602 4.819833 4.627445 2.470071 3.319453 35 H 5.243970 4.210468 4.568152 3.255423 3.839970 36 C 4.785495 5.647783 5.937926 3.697798 3.986345 37 H 5.452463 6.469029 6.512590 4.099982 4.391907 38 H 5.518610 6.144491 6.663142 3.679564 3.665616 39 H 4.370087 5.404718 5.773237 4.576313 4.920700 26 27 28 29 30 26 H 0.000000 27 C 2.180098 0.000000 28 H 2.313775 1.096972 0.000000 29 H 2.791315 1.093516 1.759797 0.000000 30 C 3.661809 4.050300 4.269474 5.083293 0.000000 31 H 4.547290 4.984368 5.308227 5.967783 1.092805 32 H 3.966713 4.509337 4.463116 5.590650 1.100468 33 C 2.485418 3.495883 3.838322 4.413485 1.540730 34 H 1.996341 3.500125 3.572827 4.414514 2.196101 35 H 3.233454 4.458055 4.871373 5.287886 2.116046 36 C 4.547168 2.404200 2.962624 2.303388 5.269848 37 H 4.773030 2.612200 2.808387 2.356738 5.883843 38 H 4.634252 2.645326 3.433534 2.192088 5.727503 39 H 5.448622 3.365136 3.874263 3.384481 5.546399 31 32 33 34 35 31 H 0.000000 32 H 1.766704 0.000000 33 C 2.150197 2.178210 0.000000 34 H 2.959404 2.335908 1.097458 0.000000 35 H 2.197268 2.737324 1.092775 1.760286 0.000000 36 C 6.019267 5.852352 5.214603 5.547205 6.125297 37 H 6.738194 6.312236 5.802476 5.950675 6.782900 38 H 6.408243 6.428128 5.439601 5.818088 6.242477 39 H 6.183356 6.145700 5.744436 6.198633 6.620993 36 37 38 39 36 C 0.000000 37 H 1.101143 0.000000 38 H 1.092030 1.793929 0.000000 39 H 1.091312 1.790847 1.780619 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 0.008292 0.121859 -0.559088 2 16 0 1.531340 1.687849 0.106499 3 16 0 1.514955 -1.612795 -0.422528 4 16 0 3.531687 0.937837 -0.385109 5 16 0 3.444823 -0.938016 0.303010 6 7 0 -1.784830 1.503630 -0.075461 7 7 0 -1.774648 -1.385443 -0.612094 8 8 0 -0.303663 0.418373 -2.192142 9 7 0 -0.656478 -0.327530 1.795275 10 6 0 -1.939954 1.807488 1.366311 11 1 0 -1.243082 2.607820 1.632839 12 1 0 -2.960627 2.187168 1.518263 13 6 0 -1.716503 0.605920 2.284674 14 1 0 -2.653412 0.070301 2.480333 15 1 0 -1.385355 1.014863 3.244697 16 6 0 -1.557616 -2.336245 -1.752415 17 1 0 -0.684536 -2.958710 -1.546392 18 1 0 -1.386892 -1.772113 -2.671207 19 1 0 -2.445133 -2.977155 -1.867862 20 6 0 0.507153 -0.241026 2.730224 21 1 0 0.832054 0.799281 2.798698 22 1 0 1.330071 -0.847740 2.350758 23 1 0 0.194945 -0.602754 3.722127 24 6 0 -3.010983 -0.615265 -0.947404 25 1 0 -3.117750 -0.671310 -2.033158 26 1 0 -3.876555 -1.130021 -0.509896 27 6 0 -3.048529 0.885264 -0.586239 28 1 0 -3.851688 1.092938 0.131503 29 1 0 -3.303348 1.412186 -1.509926 30 6 0 -1.150148 -1.724552 1.861197 31 1 0 -0.275568 -2.369870 1.974759 32 1 0 -1.760527 -1.837103 2.769932 33 6 0 -1.945000 -2.200772 0.630232 34 1 0 -3.014193 -2.304140 0.855079 35 1 0 -1.568326 -3.201467 0.404660 36 6 0 -1.616996 2.806081 -0.789599 37 1 0 -2.500790 3.439232 -0.614830 38 1 0 -1.504800 2.615758 -1.859047 39 1 0 -0.725170 3.313838 -0.418400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4081109 0.2421363 0.2243666 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2423.0388390444 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53215 LenP2D= 106929. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 5.44D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999899 -0.000356 0.014205 -0.000456 Ang= -1.63 deg. ExpMin= 3.30D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 19400547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 965. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1650 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1239 990. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.02072 SCF Done: E(RMN15L) = -2255.45632756 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0238 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53215 LenP2D= 106929. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.002663788 0.000734649 -0.003118703 2 16 -0.001361804 0.000896011 0.003908784 3 16 -0.000253228 -0.000435863 -0.000273922 4 16 0.000393728 0.000965001 -0.002962919 5 16 0.000330174 -0.000405922 0.000300399 6 7 0.000662076 -0.000990293 0.001830517 7 7 -0.003178628 -0.002244430 0.001495390 8 8 0.000301741 0.000726930 0.000245528 9 7 0.000410914 -0.000238961 0.002231608 10 6 -0.003910017 -0.000655517 0.000600036 11 1 -0.004107723 -0.000900865 0.006586695 12 1 -0.000438096 0.007224276 -0.000183161 13 6 0.002665542 -0.000980504 0.005384536 14 1 0.004909049 -0.005927673 -0.001763243 15 1 -0.001599818 0.004427584 -0.005940637 16 6 -0.000942628 0.003346273 -0.003363263 17 1 -0.004090495 -0.001698352 -0.000515702 18 1 0.001552364 0.000943634 0.003514388 19 1 0.002338199 -0.001479104 -0.002543437 20 6 0.006789029 0.001106387 -0.001145163 21 1 -0.000591835 0.003225669 0.002532911 22 1 -0.002223705 -0.004111788 0.001921612 23 1 -0.002017665 0.001225897 -0.003177781 24 6 -0.000149385 -0.000449637 0.002342418 25 1 0.002397452 -0.003479427 0.002074990 26 1 0.002573403 0.000097968 -0.002324177 27 6 -0.000239838 -0.002874806 -0.001275807 28 1 0.001162992 0.001723927 -0.003387678 29 1 0.003688068 0.001097327 0.001571063 30 6 -0.001793720 0.000525169 0.002185355 31 1 -0.004290135 -0.002470644 0.002583748 32 1 -0.001246054 -0.000173308 -0.004561684 33 6 -0.001430481 0.001720599 0.001243964 34 1 0.002347162 0.002219983 -0.001447332 35 1 0.000036582 -0.004602650 -0.003187749 36 6 -0.000854799 0.000643450 -0.003647285 37 1 0.002229454 0.002678594 -0.000937038 38 1 0.001378484 -0.003143394 0.001499811 39 1 -0.004110146 0.001733812 0.001702931 ------------------------------------------------------------------- Cartesian Forces: Max 0.007224276 RMS 0.002614702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007137957 RMS 0.001798530 Search for a local minimum. Step number 9 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -7.10D-03 DEPred=-6.33D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.90D-01 DXNew= 2.5024D+00 2.3712D+00 Trust test= 1.12D+00 RLast= 7.90D-01 DXMaxT set to 2.37D+00 ITU= 1 1 1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00660 0.00666 0.00790 0.01024 Eigenvalues --- 0.01087 0.01196 0.01447 0.01593 0.01972 Eigenvalues --- 0.02208 0.02530 0.02736 0.03283 0.03396 Eigenvalues --- 0.03611 0.04237 0.04294 0.04633 0.04774 Eigenvalues --- 0.05139 0.05586 0.05704 0.05867 0.05980 Eigenvalues --- 0.05990 0.06034 0.06100 0.06261 0.06278 Eigenvalues --- 0.06339 0.06392 0.06755 0.06812 0.07266 Eigenvalues --- 0.07470 0.07635 0.07697 0.08412 0.08448 Eigenvalues --- 0.09249 0.09423 0.09599 0.09715 0.09763 Eigenvalues --- 0.09864 0.09996 0.10211 0.10300 0.10404 Eigenvalues --- 0.11283 0.11507 0.12321 0.13085 0.13891 Eigenvalues --- 0.15050 0.15565 0.15956 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16192 Eigenvalues --- 0.16377 0.16601 0.17441 0.18198 0.18348 Eigenvalues --- 0.19368 0.20267 0.21278 0.22023 0.23717 Eigenvalues --- 0.31284 0.32261 0.34283 0.34877 0.35825 Eigenvalues --- 0.36510 0.36957 0.37767 0.38746 0.43839 Eigenvalues --- 0.47567 0.48553 0.50134 0.52168 0.52768 Eigenvalues --- 0.52859 0.53236 0.53264 0.53350 0.53414 Eigenvalues --- 0.53477 0.53615 0.53729 0.53871 0.53968 Eigenvalues --- 0.54445 0.54867 0.54984 0.55085 0.55135 Eigenvalues --- 0.55441 0.55566 0.55731 0.55859 0.61826 Eigenvalues --- 0.77296 RFO step: Lambda=-1.08813467D-02 EMin= 1.46034898D-03 Quartic linear search produced a step of 0.96479. Iteration 1 RMS(Cart)= 0.09565845 RMS(Int)= 0.01487694 Iteration 2 RMS(Cart)= 0.02185469 RMS(Int)= 0.00261088 Iteration 3 RMS(Cart)= 0.00065288 RMS(Int)= 0.00257491 Iteration 4 RMS(Cart)= 0.00000305 RMS(Int)= 0.00257491 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00257491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31545 0.00220 0.00553 0.01827 0.02347 4.33892 R2 4.34953 0.00008 0.02079 0.00475 0.02573 4.37526 R3 4.37441 -0.00083 -0.00814 -0.00649 -0.01339 4.36102 R4 4.41308 -0.00045 -0.01045 -0.00612 -0.01771 4.39537 R5 3.19140 0.00012 -0.00260 -0.00192 -0.00452 3.18689 R6 4.14259 -0.00143 -0.00348 -0.00226 -0.00619 4.13640 R7 4.09950 -0.00046 -0.00930 -0.00735 -0.01629 4.08321 R8 3.77939 -0.00002 -0.00947 0.00032 -0.00890 3.77050 R9 2.79979 0.00181 -0.02107 -0.00415 -0.02457 2.77522 R10 2.82841 0.00714 -0.01527 0.01005 -0.00575 2.82266 R11 2.82484 -0.00081 -0.00417 -0.00257 -0.00674 2.81810 R12 2.83551 -0.00184 0.00538 0.00086 0.00625 2.84176 R13 2.82457 0.00417 -0.00953 0.00547 -0.00341 2.82117 R14 2.82649 0.00146 -0.00990 0.00042 -0.00998 2.81651 R15 2.82481 0.00114 -0.00258 0.00162 -0.00302 2.82179 R16 2.82553 -0.00162 -0.00843 -0.00373 -0.01215 2.81338 R17 2.80274 0.00210 -0.01019 0.00105 -0.00870 2.79404 R18 2.06767 0.00579 -0.01404 0.00756 -0.00648 2.06119 R19 2.07786 0.00392 -0.01235 0.00615 -0.00620 2.07165 R20 2.88893 0.00049 -0.03203 -0.00914 -0.04117 2.84775 R21 2.07265 0.00459 -0.01578 0.00555 -0.01024 2.06241 R22 2.06883 0.00519 -0.01324 0.00738 -0.00585 2.06297 R23 2.06333 0.00436 -0.01381 0.00522 -0.00859 2.05474 R24 2.06281 0.00376 -0.01528 0.00415 -0.01113 2.05167 R25 2.08023 0.00375 -0.01509 0.00460 -0.01049 2.06974 R26 2.06360 0.00413 -0.01204 0.00622 -0.00582 2.05778 R27 2.06083 0.00503 -0.01309 0.00746 -0.00563 2.05520 R28 2.08058 0.00388 -0.01586 0.00445 -0.01141 2.06917 R29 2.06439 0.00457 -0.01681 0.00465 -0.01216 2.05223 R30 2.07492 0.00307 -0.01158 0.00484 -0.00674 2.06818 R31 2.91743 0.00416 -0.01354 0.00887 -0.00446 2.91297 R32 2.07298 0.00379 -0.01361 0.00503 -0.00858 2.06440 R33 2.06645 0.00376 -0.01438 0.00443 -0.00995 2.05650 R34 2.06510 0.00496 -0.01301 0.00624 -0.00677 2.05833 R35 2.07958 0.00390 -0.01355 0.00583 -0.00772 2.07186 R36 2.91156 0.00167 -0.01557 0.00239 -0.01220 2.89936 R37 2.07390 0.00316 -0.01187 0.00482 -0.00705 2.06684 R38 2.06505 0.00497 -0.01555 0.00555 -0.01001 2.05504 R39 2.08086 0.00360 -0.01422 0.00480 -0.00942 2.07144 R40 2.06364 0.00365 -0.01370 0.00454 -0.00917 2.05447 R41 2.06228 0.00472 -0.01459 0.00543 -0.00916 2.05312 A1 1.63378 0.00195 -0.01933 0.00795 -0.01335 1.62043 A2 1.61721 -0.00213 0.00240 -0.00487 -0.00089 1.61632 A3 2.85218 0.00068 -0.01174 0.00291 -0.01013 2.84205 A4 1.85942 -0.00060 0.00652 -0.00151 0.00543 1.86485 A5 2.80697 0.00036 -0.00231 -0.00480 -0.00876 2.79821 A6 1.58547 -0.00227 0.00568 -0.01150 -0.00494 1.58053 A7 1.88663 0.00004 0.01065 0.00962 0.01975 1.90638 A8 1.36803 0.00268 0.00364 0.00798 0.01031 1.37834 A9 1.52492 -0.00025 0.00185 -0.00677 -0.00340 1.52151 A10 1.52112 0.00006 0.01219 -0.00116 0.01158 1.53270 A11 1.88452 -0.00237 -0.02273 0.00148 -0.02594 1.85858 A12 1.94738 -0.00108 -0.00162 -0.00639 -0.01069 1.93669 A13 1.77635 0.00221 -0.03001 0.01013 -0.02443 1.75192 A14 1.78781 -0.00002 -0.01333 -0.00942 -0.02543 1.76238 A15 1.98978 -0.00091 0.00604 -0.00705 -0.00665 1.98313 A16 1.91358 -0.00147 0.00242 -0.00485 -0.00155 1.91203 A17 1.91061 0.00142 0.00605 0.00583 0.01282 1.92344 A18 1.90543 0.00250 -0.03521 0.00314 -0.03084 1.87459 A19 1.87335 -0.00202 0.01294 -0.00541 0.01048 1.88383 A20 1.86683 0.00057 0.00865 0.00947 0.01687 1.88371 A21 1.89211 0.00174 -0.00710 0.00309 -0.00482 1.88729 A22 1.87970 -0.00086 -0.00450 -0.00901 -0.01235 1.86735 A23 2.00417 -0.00144 0.00706 -0.00021 0.00652 2.01070 A24 1.85007 -0.00067 0.01197 -0.00455 0.00798 1.85805 A25 1.87788 -0.00165 0.01332 -0.00862 0.00753 1.88541 A26 1.95304 0.00293 -0.01981 0.01867 -0.00457 1.94847 A27 1.88707 -0.00093 0.01939 -0.00453 0.01801 1.90508 A28 1.91517 0.00191 -0.02741 -0.01129 -0.03470 1.88047 A29 1.86058 -0.00186 0.01934 -0.00075 0.01736 1.87794 A30 1.89692 -0.00033 0.01692 0.00923 0.02876 1.92569 A31 1.87810 0.00164 -0.00501 0.00645 0.00720 1.88530 A32 1.99115 -0.00254 -0.02249 -0.02754 -0.06539 1.92576 A33 1.88070 -0.00074 0.00945 -0.00121 0.00573 1.88643 A34 1.91291 0.00176 0.00651 0.01394 0.02606 1.93898 A35 1.90082 0.00027 -0.00351 0.00012 -0.00055 1.90027 A36 1.97990 -0.00023 -0.02915 -0.02008 -0.06537 1.91453 A37 1.93822 -0.00053 0.00797 0.00294 0.01364 1.95186 A38 1.88164 -0.00038 0.01079 -0.00071 0.01732 1.89895 A39 1.94565 0.00117 0.00043 0.01014 0.01429 1.95994 A40 1.85189 -0.00008 0.01191 0.00730 0.02448 1.87636 A41 1.85915 0.00004 0.00078 0.00158 -0.00018 1.85896 A42 1.91082 -0.00111 -0.00147 -0.00494 -0.00643 1.90439 A43 1.91220 -0.00173 0.00843 -0.00558 0.00287 1.91507 A44 1.90924 0.00090 -0.00664 0.00190 -0.00476 1.90448 A45 1.90539 0.00122 -0.00172 0.00341 0.00169 1.90708 A46 1.90981 0.00023 0.00117 0.00246 0.00359 1.91340 A47 1.91634 0.00050 0.00024 0.00273 0.00300 1.91934 A48 1.90273 -0.00016 -0.00603 -0.00266 -0.00873 1.89400 A49 1.91505 -0.00055 -0.00337 -0.00055 -0.00395 1.91109 A50 1.90038 0.00134 -0.00591 0.00559 -0.00034 1.90004 A51 1.90425 0.00002 0.00251 -0.00220 0.00025 1.90450 A52 1.91864 -0.00052 0.00467 -0.00247 0.00217 1.92081 A53 1.92269 -0.00014 0.00805 0.00223 0.01028 1.93297 A54 1.85185 -0.00060 0.00022 -0.00199 -0.00100 1.85084 A55 1.89769 0.00075 -0.00179 0.00256 0.00072 1.89841 A56 2.05834 -0.00009 0.00792 0.00205 0.00891 2.06725 A57 1.87018 -0.00040 0.00723 -0.00103 0.00602 1.87620 A58 1.85459 0.00110 -0.01678 0.00347 -0.01207 1.84252 A59 1.92120 -0.00078 0.00301 -0.00520 -0.00277 1.91842 A60 2.04975 -0.00037 0.00132 -0.00194 -0.00191 2.04784 A61 1.89301 0.00114 -0.00871 0.00415 -0.00366 1.88935 A62 1.86077 0.00007 0.00876 0.00320 0.01187 1.87265 A63 1.93358 -0.00083 0.00525 -0.00470 -0.00025 1.93333 A64 1.85084 0.00040 -0.01134 0.00071 -0.00903 1.84181 A65 1.86590 -0.00043 0.00548 -0.00121 0.00408 1.86998 A66 1.86969 -0.00094 0.00401 0.00257 0.00467 1.87436 A67 1.89406 0.00048 -0.00722 0.00061 -0.00072 1.89333 A68 2.01235 0.00061 -0.02317 -0.01275 -0.04184 1.97051 A69 1.87306 -0.00003 0.00557 0.00119 0.00567 1.87873 A70 1.88954 0.00113 0.00928 0.01316 0.02789 1.91743 A71 1.91984 -0.00127 0.01348 -0.00370 0.00669 1.92653 A72 2.02234 -0.00219 -0.00581 -0.01341 -0.02201 2.00033 A73 1.90972 0.00135 0.00096 0.00866 0.00689 1.91662 A74 1.86342 0.00000 0.00185 0.00264 0.00885 1.87227 A75 1.94769 0.00056 0.00527 0.00671 0.01326 1.96095 A76 1.84433 0.00091 -0.00971 -0.00247 -0.01163 1.83270 A77 1.86696 -0.00060 0.00819 -0.00217 0.00558 1.87254 A78 1.91246 -0.00000 -0.00136 -0.00020 -0.00156 1.91090 A79 1.90449 -0.00099 0.00497 -0.00204 0.00293 1.90742 A80 1.91203 -0.00083 0.00036 -0.00345 -0.00309 1.90894 A81 1.91570 0.00061 -0.00311 0.00196 -0.00114 1.91456 A82 1.91175 0.00038 0.00072 0.00149 0.00221 1.91396 A83 1.90735 0.00083 -0.00157 0.00222 0.00065 1.90800 D1 0.43403 -0.00105 0.10965 -0.07241 0.03584 0.46987 D2 -3.02397 -0.00073 0.10086 -0.07646 0.02219 -3.00178 D3 2.27129 -0.00182 0.04775 -0.08357 -0.03552 2.23578 D4 -1.48728 -0.00164 0.10372 -0.08502 0.01856 -1.46872 D5 0.04268 0.00014 -0.06889 0.08378 0.01465 0.05733 D6 -1.85696 0.00064 -0.01396 0.08017 0.06568 -1.79128 D7 -2.81997 -0.00046 -0.05241 0.08181 0.02941 -2.79056 D8 1.93989 0.00021 -0.06697 0.08679 0.01889 1.95878 D9 -1.14933 0.00097 -0.00027 -0.00733 -0.00832 -1.15765 D10 2.99184 -0.00054 0.03968 -0.00274 0.03720 3.02904 D11 0.94900 -0.00120 0.02441 -0.01477 0.00998 0.95898 D12 0.75296 0.00111 -0.05849 -0.00164 -0.06131 0.69165 D13 -1.38906 -0.00040 -0.01855 0.00295 -0.01579 -1.40485 D14 2.85129 -0.00106 -0.03381 -0.00908 -0.04301 2.80828 D15 1.74655 0.00150 -0.01872 -0.00565 -0.02575 1.72080 D16 -0.39547 -0.00002 0.02122 -0.00106 0.01977 -0.37570 D17 -2.43830 -0.00068 0.00595 -0.01309 -0.00745 -2.44576 D18 -3.00715 0.00151 -0.00678 -0.00575 -0.01368 -3.02083 D19 1.13401 -0.00000 0.03317 -0.00116 0.03185 1.16586 D20 -0.90883 -0.00067 0.01790 -0.01319 0.00462 -0.90420 D21 -2.81982 0.00060 0.04925 0.00678 0.05559 -2.76424 D22 1.46881 0.00095 0.04114 0.01513 0.05490 1.52371 D23 -0.71958 -0.00119 0.06576 -0.00215 0.06601 -0.65357 D24 -0.97577 0.00040 -0.01555 -0.00169 -0.01666 -0.99243 D25 -2.97032 0.00075 -0.02366 0.00665 -0.01735 -2.98767 D26 1.12447 -0.00139 0.00096 -0.01062 -0.00623 1.11824 D27 2.44466 0.00016 -0.00605 0.00146 -0.00284 2.44182 D28 0.45011 0.00051 -0.01416 0.00981 -0.00353 0.44658 D29 -1.73829 -0.00162 0.01045 -0.00747 0.00759 -1.73070 D30 0.91053 0.00055 -0.00526 0.00848 0.00330 0.91383 D31 -1.08402 0.00090 -0.01337 0.01683 0.00261 -1.08141 D32 3.01077 -0.00124 0.01124 -0.00045 0.01373 3.02450 D33 -0.82059 0.00113 -0.12550 0.03881 -0.08563 -0.90622 D34 -0.54183 0.00073 0.00045 -0.06899 -0.06749 -0.60932 D35 0.78791 0.00041 0.07061 0.02240 0.09195 0.87986 D36 1.41277 -0.00047 -0.06834 -0.05693 -0.12712 1.28565 D37 -2.83835 -0.00064 -0.05116 -0.05008 -0.10061 -2.93896 D38 -0.72739 -0.00075 -0.07421 -0.06292 -0.13620 -0.86359 D39 -2.72396 -0.00112 -0.08798 -0.06583 -0.15603 -2.87999 D40 -0.69188 -0.00129 -0.07079 -0.05898 -0.12952 -0.82141 D41 1.41907 -0.00140 -0.09385 -0.07182 -0.16511 1.25396 D42 -0.70634 -0.00026 -0.08868 -0.05597 -0.14664 -0.85298 D43 1.32573 -0.00042 -0.07150 -0.04912 -0.12013 1.20560 D44 -2.84650 -0.00053 -0.09455 -0.06196 -0.15571 -3.00222 D45 0.28220 -0.00058 -0.02803 -0.01017 -0.03820 0.24400 D46 2.49017 -0.00100 -0.02750 -0.01451 -0.04331 2.44686 D47 -1.78921 -0.00091 -0.02087 -0.01229 -0.03432 -1.82353 D48 -1.90907 -0.00015 -0.01259 -0.00012 -0.00851 -1.91758 D49 0.29890 -0.00057 -0.01206 -0.00446 -0.01362 0.28529 D50 2.30270 -0.00049 -0.00543 -0.00224 -0.00463 2.29808 D51 2.35233 0.00065 -0.01468 -0.00042 -0.01381 2.33852 D52 -1.72288 0.00023 -0.01416 -0.00476 -0.01892 -1.74180 D53 0.28092 0.00031 -0.00752 -0.00255 -0.00993 0.27099 D54 3.07633 0.00028 0.00958 0.00412 0.01548 3.09181 D55 0.97838 0.00014 0.01115 0.00309 0.01603 0.99441 D56 -1.10911 0.00024 0.00985 0.00370 0.01533 -1.09378 D57 -1.03878 -0.00125 0.02863 -0.00439 0.02223 -1.01655 D58 -3.13673 -0.00139 0.03020 -0.00541 0.02278 -3.11395 D59 1.05897 -0.00129 0.02890 -0.00481 0.02207 1.08104 D60 1.00428 0.00093 -0.00135 0.00134 0.00022 1.00449 D61 -1.09367 0.00080 0.00022 0.00031 0.00077 -1.09291 D62 3.10202 0.00089 -0.00108 0.00092 0.00006 3.10209 D63 1.16618 -0.00050 -0.01699 -0.00206 -0.01915 1.14703 D64 -0.92286 -0.00026 -0.01913 0.00019 -0.01903 -0.94190 D65 -3.02436 -0.00035 -0.02055 -0.00090 -0.02153 -3.04589 D66 -3.10307 -0.00101 -0.01947 -0.01330 -0.03172 -3.13479 D67 1.09108 -0.00076 -0.02161 -0.01106 -0.03160 1.05948 D68 -1.01042 -0.00086 -0.02303 -0.01214 -0.03409 -1.04452 D69 -1.01096 0.00121 -0.02954 0.00167 -0.02886 -1.03981 D70 -3.10000 0.00146 -0.03167 0.00392 -0.02874 -3.12874 D71 1.08169 0.00136 -0.03310 0.00283 -0.03123 1.05046 D72 1.62104 0.00077 -0.01573 -0.01340 -0.02903 1.59201 D73 -2.65568 0.00035 -0.00809 -0.01438 -0.02222 -2.67790 D74 -0.45377 -0.00013 0.00082 -0.01763 -0.01818 -0.47195 D75 -0.40133 -0.00050 -0.01137 -0.01044 -0.02153 -0.42286 D76 1.60514 -0.00091 -0.00373 -0.01142 -0.01472 1.59041 D77 -2.47614 -0.00140 0.00518 -0.01468 -0.01068 -2.48682 D78 -2.44362 0.00033 -0.02428 -0.00723 -0.03293 -2.47654 D79 -0.43715 -0.00008 -0.01664 -0.00821 -0.02612 -0.46326 D80 1.76477 -0.00057 -0.00773 -0.01146 -0.02208 1.74269 D81 0.23183 -0.00063 -0.03289 -0.02421 -0.05617 0.17566 D82 2.45197 -0.00045 -0.02950 -0.01825 -0.04984 2.40213 D83 -1.81658 -0.00048 -0.01846 -0.01504 -0.03491 -1.85149 D84 2.33990 -0.00054 -0.02790 -0.02666 -0.05255 2.28735 D85 -1.72315 -0.00036 -0.02451 -0.02070 -0.04622 -1.76937 D86 0.29149 -0.00039 -0.01347 -0.01750 -0.03129 0.26020 D87 -1.91781 -0.00073 -0.01605 -0.02710 -0.04087 -1.95868 D88 0.30232 -0.00055 -0.01267 -0.02113 -0.03454 0.26779 D89 2.31696 -0.00058 -0.00163 -0.01793 -0.01960 2.29736 D90 1.94680 -0.00248 -0.15242 -0.09766 -0.24813 1.69867 D91 -2.12897 -0.00153 -0.16882 -0.09759 -0.26907 -2.39804 D92 -0.09846 -0.00200 -0.15739 -0.09450 -0.25100 -0.34945 D93 -2.31357 -0.00419 -0.13289 -0.10715 -0.23656 -2.55013 D94 -0.10615 -0.00323 -0.14930 -0.10708 -0.25750 -0.36365 D95 1.92436 -0.00370 -0.13787 -0.10399 -0.23942 1.68493 D96 -0.97289 0.00048 0.06504 0.02253 0.09060 -0.88229 D97 -3.05734 0.00088 0.06769 0.02715 0.09784 -2.95950 D98 1.12030 0.00056 0.06355 0.02129 0.08788 1.20818 D99 -3.03101 -0.00030 0.07728 0.03845 0.11272 -2.91829 D100 1.16773 0.00011 0.07993 0.04307 0.11996 1.28769 D101 -0.93781 -0.00022 0.07580 0.03721 0.11000 -0.82782 D102 -2.67362 0.00024 -0.07428 -0.06440 -0.14480 -2.81843 D103 -0.65641 -0.00005 -0.06928 -0.06136 -0.13610 -0.79251 D104 1.50550 -0.00091 -0.07430 -0.07495 -0.15700 1.34851 D105 -0.63411 -0.00090 -0.05439 -0.07599 -0.13229 -0.76640 D106 1.38311 -0.00119 -0.04940 -0.07295 -0.12359 1.25952 D107 -2.73816 -0.00205 -0.05441 -0.08654 -0.14449 -2.88265 D108 0.61684 0.00250 0.14152 0.12406 0.25906 0.87590 D109 -1.58665 0.00244 0.15428 0.12789 0.28072 -1.30593 D110 2.67939 0.00185 0.14636 0.11667 0.25871 2.93810 D111 -1.51456 0.00340 0.13023 0.12089 0.24898 -1.26557 D112 2.56514 0.00334 0.14299 0.12472 0.27065 2.83579 D113 0.54799 0.00275 0.13508 0.11350 0.24864 0.79663 D114 2.71511 0.00312 0.11717 0.11429 0.22701 2.94213 D115 0.51162 0.00306 0.12993 0.11812 0.24867 0.76030 D116 -1.50552 0.00247 0.12202 0.10690 0.22666 -1.27886 D117 0.12530 0.00047 0.01973 0.02018 0.04083 0.16613 D118 -2.06272 -0.00007 0.02607 0.02024 0.04776 -2.01496 D119 2.20200 0.00063 0.02326 0.02363 0.04810 2.25010 D120 -1.94806 0.00047 0.02729 0.01881 0.04588 -1.90219 D121 2.14711 -0.00007 0.03363 0.01887 0.05280 2.19991 D122 0.12864 0.00063 0.03082 0.02227 0.05314 0.18178 D123 2.31574 0.00073 0.02642 0.02072 0.04671 2.36245 D124 0.12773 0.00019 0.03277 0.02079 0.05364 0.18137 D125 -1.89074 0.00089 0.02996 0.02418 0.05398 -1.83677 D126 0.30976 0.00169 0.07227 0.05933 0.12344 0.43320 D127 -1.89129 0.00115 0.07114 0.05258 0.12078 -1.77051 D128 2.36877 0.00106 0.06432 0.05319 0.11426 2.48303 D129 -1.78343 0.00166 0.07535 0.05467 0.12499 -1.65844 D130 2.29870 0.00113 0.07421 0.04792 0.12233 2.42103 D131 0.27558 0.00104 0.06739 0.04853 0.11581 0.39139 D132 2.45806 0.00175 0.05625 0.04771 0.09752 2.55558 D133 0.25701 0.00122 0.05512 0.04096 0.09487 0.35187 D134 -1.76612 0.00113 0.04829 0.04157 0.08834 -1.67778 Item Value Threshold Converged? Maximum Force 0.007138 0.000450 NO RMS Force 0.001799 0.000300 NO Maximum Displacement 0.599762 0.001800 NO RMS Displacement 0.112246 0.001200 NO Predicted change in Energy=-1.098813D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.236378 0.276286 18.670290 2 16 0 3.805829 1.499813 19.984974 3 16 0 3.687443 -1.416266 18.359439 4 16 0 2.437510 0.066587 20.914925 5 16 0 1.806532 -0.925784 19.303052 6 7 0 6.570540 2.108029 18.233887 7 7 0 6.480305 -0.499461 16.864519 8 8 0 6.470911 -0.278541 19.676339 9 7 0 4.417115 1.367517 16.633449 10 6 0 5.903150 3.145871 17.437511 11 1 0 5.174242 3.681300 18.047197 12 1 0 6.664353 3.863085 17.108899 13 6 0 5.251292 2.536136 16.223324 14 1 0 5.977773 2.266488 15.454798 15 1 0 4.601546 3.295124 15.783403 16 6 0 6.837624 -1.936730 17.125246 17 1 0 5.929146 -2.534150 17.130469 18 1 0 7.328739 -2.023080 18.089659 19 1 0 7.505635 -2.289819 16.332349 20 6 0 2.998853 1.801291 16.763168 21 1 0 2.965398 2.691741 17.389068 22 1 0 2.419519 1.011576 17.235947 23 1 0 2.605344 2.027720 15.766767 24 6 0 7.764622 0.261626 16.860344 25 1 0 8.462275 -0.323608 17.452089 26 1 0 8.149983 0.296511 15.836596 27 6 0 7.782887 1.674380 17.476746 28 1 0 7.997560 2.426905 16.714495 29 1 0 8.618133 1.677092 18.174351 30 6 0 4.480625 0.365525 15.548059 31 1 0 3.639341 -0.313243 15.681921 32 1 0 4.342396 0.881249 14.590469 33 6 0 5.794273 -0.427128 15.543339 34 1 0 6.493140 -0.069540 14.781793 35 1 0 5.510415 -1.440954 15.270956 36 6 0 7.024918 2.730178 19.510745 37 1 0 7.697956 3.566908 19.290603 38 1 0 7.547915 1.986220 20.106529 39 1 0 6.161685 3.090948 20.063087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.296058 0.000000 3 S 2.315289 3.340643 0.000000 4 S 3.593886 2.188890 3.208067 0.000000 5 S 3.689066 3.216478 2.160742 1.995262 0.000000 6 N 2.307752 3.328642 4.555070 5.332671 5.748296 7 N 2.325930 4.570248 3.297787 5.750686 5.288889 8 O 1.686428 3.218767 3.282734 4.233383 4.723844 9 N 2.451672 3.409383 3.355727 4.893086 4.381912 10 C 3.193563 3.687524 5.154843 5.795261 6.069671 11 H 3.462113 3.222798 5.319140 5.364673 5.843276 12 H 4.164394 4.693402 6.188488 6.838525 7.165612 13 C 3.330884 4.160931 4.757110 6.002263 5.773733 14 H 3.853565 5.082089 5.219696 6.869208 6.511445 15 H 4.224986 4.637834 5.446902 6.437314 6.165719 16 C 3.138247 5.401820 3.423121 6.142959 5.574652 17 H 3.278648 5.378618 2.790209 5.768662 4.929798 18 H 3.162624 5.330468 3.701357 6.022703 5.759441 19 H 4.147336 6.433626 4.410304 7.227623 6.570041 20 C 3.311990 3.334987 3.657172 4.534467 3.912746 21 H 3.554336 2.977540 4.282369 4.427388 4.253562 22 H 3.245410 3.117271 2.960453 3.798447 2.898627 23 H 4.291888 4.417365 4.444538 5.511600 4.676173 24 C 3.109363 5.193117 4.656822 6.697446 6.547946 25 H 3.500043 5.605610 4.981587 6.959977 6.934522 26 H 4.064397 6.126063 5.404868 7.646871 7.331418 27 C 3.140688 4.705175 5.206141 6.555847 6.768535 28 H 4.009292 5.396864 6.004408 7.357232 7.501332 29 H 3.693843 5.144712 5.823644 6.950149 7.378810 30 C 3.213636 4.629058 3.421663 5.750386 4.787299 31 H 3.439247 4.672382 2.896217 5.382657 4.104508 32 H 4.220205 5.456301 4.462362 6.655149 5.648400 33 C 3.253285 5.234036 3.653429 6.353388 5.503288 34 H 4.101153 6.062805 4.741852 7.354044 6.568046 35 H 3.818309 5.811686 3.586442 6.600743 5.499268 36 C 3.150686 3.478681 5.445846 5.487326 6.375009 37 H 4.156001 4.461355 6.464001 6.524029 7.409002 38 H 3.214009 3.775523 5.434379 5.518580 6.487590 39 H 3.273897 2.843919 5.416574 4.872563 5.973203 6 7 8 9 10 6 N 0.000000 7 N 2.946577 0.000000 8 O 2.790396 2.820501 0.000000 9 N 2.783343 2.792088 4.023277 0.000000 10 C 1.468584 3.734954 4.130533 2.453031 0.000000 11 H 2.111796 4.536882 4.473902 2.815230 1.090737 12 H 2.086772 4.373260 4.876703 3.391753 1.096271 13 C 2.442551 3.337133 4.618787 1.493227 1.506966 14 H 2.846018 3.144889 4.953964 2.152446 2.170262 15 H 3.360209 4.370060 5.605404 2.114773 2.110101 16 C 4.202439 1.503794 3.064661 4.125382 5.177218 17 H 4.814431 2.124727 3.444233 4.213819 5.688374 18 H 4.202586 2.131249 2.509351 4.700452 5.401450 19 H 4.881733 2.130701 4.037098 4.796428 5.773740 20 C 3.874797 4.174236 4.986728 1.488776 3.270716 21 H 3.748531 4.776347 5.132524 2.105234 2.973040 22 H 4.407842 4.348698 4.902417 2.116622 4.090420 23 H 4.670750 4.754684 5.962063 2.114123 3.862275 24 C 2.592616 1.492897 3.145679 3.532743 3.480958 25 H 3.178480 2.074698 2.985775 4.460202 4.311221 26 H 3.394591 2.116133 4.230082 3.964383 3.966112 27 C 1.493687 2.607130 3.220774 3.483351 2.387517 28 H 2.108701 3.299726 4.292158 3.734763 2.329424 29 H 2.093296 3.320143 3.269714 4.485395 3.173543 30 C 3.823315 2.545582 4.628041 1.478545 3.650197 31 H 4.578975 3.082903 4.896362 2.082136 4.491369 32 H 4.443435 3.412963 5.633983 2.101383 3.958550 33 C 3.777388 1.490432 4.190657 2.511106 4.045500 34 H 4.082248 2.126674 4.899056 3.131077 4.211864 35 H 4.743217 2.089626 4.656303 3.307446 5.087943 36 C 1.491273 4.210663 3.063777 4.115375 2.393629 37 H 2.125098 4.889163 4.054862 4.760431 2.613914 38 H 2.115865 4.222444 2.544433 4.716671 3.342708 39 H 2.116427 4.819066 3.405679 4.216178 2.638845 11 12 13 14 15 11 H 0.000000 12 H 1.770276 0.000000 13 C 2.154960 2.131144 0.000000 14 H 3.060700 2.399283 1.091383 0.000000 15 H 2.366828 2.516881 1.091679 1.749307 0.000000 16 C 5.931197 5.802425 4.830780 4.603996 5.845758 17 H 6.327882 6.439379 5.195209 5.084915 6.128421 18 H 6.097837 6.004185 5.346535 5.212293 6.406223 19 H 6.635538 6.258515 5.327644 4.885120 6.318755 20 C 3.148887 4.219765 2.430003 3.286671 2.400021 21 H 2.508257 3.890090 2.570697 3.605086 2.370487 22 H 3.920977 5.115257 3.371740 4.172346 3.476452 23 H 3.812338 4.652465 2.732759 3.395234 2.364616 24 C 4.451163 3.773973 3.449060 3.031148 4.512977 25 H 5.215804 4.569322 4.471959 4.107374 5.548421 26 H 5.019819 4.067715 3.683461 2.957207 4.646065 27 C 3.340385 2.485329 2.953416 2.774401 3.951602 28 H 3.364628 1.998901 2.791982 2.385814 3.626796 29 H 3.986653 3.119457 3.984982 3.835994 4.946477 30 C 4.209651 4.408833 2.400305 2.421531 2.941523 31 H 4.889461 5.350577 3.318202 3.489250 3.735833 32 H 4.525619 4.541511 2.496189 2.310933 2.705004 33 C 4.851075 4.649079 3.088388 2.701311 3.916043 34 H 5.145013 4.572775 3.226414 2.485069 3.987771 35 H 5.835924 5.730831 4.097730 3.741303 4.849647 36 C 2.543935 2.679991 3.740393 4.214525 4.481626 37 H 2.815719 2.432260 4.056705 4.400400 4.686371 38 H 3.570500 3.645420 4.544905 4.917570 5.392934 39 H 2.321071 3.094527 3.985024 4.685070 4.559760 16 17 18 19 20 16 C 0.000000 17 H 1.087323 0.000000 18 H 1.085699 1.772033 0.000000 19 H 1.095260 1.783819 1.786219 0.000000 20 C 5.370295 5.245720 5.927336 6.101956 0.000000 21 H 6.040404 6.013369 6.462129 6.822488 1.088931 22 H 5.312666 4.990068 5.834244 6.130602 1.087565 23 H 5.956049 5.806720 6.641932 6.555446 1.094957 24 C 2.400472 3.355340 2.630796 2.618344 5.009248 25 H 2.312678 3.377378 2.140001 2.456616 5.902440 26 H 2.893141 3.823462 3.336350 2.711099 5.445828 27 C 3.749291 4.611723 3.775330 4.135382 4.838625 28 H 4.533815 5.391052 4.705398 4.757680 5.037940 29 H 4.162996 5.104400 3.919308 4.512982 5.795099 30 C 3.652854 3.606987 4.502990 4.100811 2.394486 31 H 3.866253 3.503416 4.725717 4.390688 2.459791 32 H 4.537870 4.542502 5.440377 4.805820 2.715181 33 C 2.422789 2.641347 3.374225 2.649701 3.777328 34 H 3.016096 3.450894 3.931478 2.891195 4.431241 35 H 2.333596 2.197317 3.404447 2.414132 4.364263 36 C 5.244588 5.880440 4.970437 5.961011 4.961977 37 H 5.976535 6.709529 5.729446 6.564260 5.620223 38 H 4.978162 5.648990 4.493360 5.703571 5.648560 39 H 5.862197 6.347918 5.604437 6.684105 4.749336 21 22 23 24 25 21 H 0.000000 22 H 1.773241 0.000000 23 H 1.789531 1.795987 0.000000 24 C 5.405326 5.410511 5.561757 0.000000 25 H 6.269925 6.192281 6.532434 1.085994 0.000000 26 H 5.918379 5.942030 5.809042 1.094431 1.758378 27 C 4.924521 5.409530 5.464048 1.541479 2.110482 28 H 5.084077 5.778375 5.489401 2.182651 2.885365 29 H 5.796515 6.304469 6.486372 2.111549 2.132781 30 C 3.331142 2.741261 2.515433 3.538011 4.466965 31 H 3.521147 2.378678 2.560558 4.328636 5.137538 32 H 3.606406 3.273072 2.390695 4.153058 5.158872 33 C 4.597455 4.040267 4.030566 2.468027 3.282115 34 H 5.183389 4.877097 4.525885 2.459005 3.327540 35 H 5.295533 4.407917 4.551589 3.241354 3.836572 36 C 4.580687 5.416456 5.834676 3.696692 3.953438 37 H 5.174829 6.213955 6.381317 4.103107 4.370404 38 H 5.374180 5.957400 6.577557 3.682241 3.635576 39 H 4.186406 5.130333 5.677708 4.564212 4.875369 26 27 28 29 30 26 H 0.000000 27 C 2.173333 0.000000 28 H 2.309225 1.092431 0.000000 29 H 2.755044 1.088253 1.754568 0.000000 30 C 3.681332 4.042013 4.240129 5.073124 0.000000 31 H 4.554296 4.933661 5.250590 5.912868 1.089222 32 H 4.048761 4.560333 4.501196 5.635557 1.096383 33 C 2.481737 3.479796 3.790987 4.395924 1.534273 34 H 1.997931 3.459404 3.497264 4.367581 2.196967 35 H 3.210303 4.442403 4.819754 5.273501 2.097765 36 C 4.548393 2.413789 2.976075 2.330939 5.269525 37 H 4.778074 2.622776 2.832967 2.379948 5.882747 38 H 4.631407 2.658611 3.449968 2.230300 5.728400 39 H 5.442925 3.365133 3.876139 3.405943 5.535285 31 32 33 34 35 31 H 0.000000 32 H 1.764190 0.000000 33 C 2.162384 2.174341 0.000000 34 H 3.002298 2.359302 1.093726 0.000000 35 H 2.222958 2.686998 1.087479 1.756646 0.000000 36 C 5.948481 5.901151 5.217602 5.521249 6.137415 37 H 6.674617 6.368972 5.798130 5.916477 6.783920 38 H 6.335742 6.474815 5.451808 5.804438 6.267351 39 H 6.094698 6.175932 5.739336 6.163652 6.627730 36 37 38 39 36 C 0.000000 37 H 1.096157 0.000000 38 H 1.087179 1.785168 0.000000 39 H 1.086466 1.784208 1.773118 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 0.017842 0.120352 -0.563123 2 16 0 1.550967 1.683979 0.127151 3 16 0 1.537574 -1.617205 -0.384607 4 16 0 3.522385 0.902963 -0.415770 5 16 0 3.425213 -0.915854 0.398804 6 7 0 -1.765979 1.504693 -0.086363 7 7 0 -1.745436 -1.395928 -0.604330 8 8 0 -0.289777 0.423864 -2.193243 9 7 0 -0.700240 -0.302578 1.742562 10 6 0 -1.927748 1.783945 1.346323 11 1 0 -1.155811 2.474996 1.687303 12 1 0 -2.902456 2.264627 1.490197 13 6 0 -1.895173 0.501400 2.136870 14 1 0 -2.819686 -0.069982 2.037294 15 1 0 -1.807339 0.768024 3.191840 16 6 0 -1.517140 -2.348357 -1.745450 17 1 0 -0.628657 -2.941229 -1.542049 18 1 0 -1.372482 -1.790119 -2.665335 19 1 0 -2.385944 -3.008375 -1.841121 20 6 0 0.394811 -0.062710 2.722247 21 1 0 0.524165 1.012072 2.840077 22 1 0 1.319624 -0.493646 2.345666 23 1 0 0.118031 -0.514844 3.680318 24 6 0 -2.977949 -0.622772 -0.938816 25 1 0 -3.068355 -0.655274 -2.020553 26 1 0 -3.844792 -1.143595 -0.520359 27 6 0 -3.031713 0.871445 -0.563872 28 1 0 -3.808988 1.056194 0.181191 29 1 0 -3.329573 1.389503 -1.473372 30 6 0 -1.070656 -1.731470 1.827146 31 1 0 -0.145983 -2.305587 1.869243 32 1 0 -1.607259 -1.896215 2.768939 33 6 0 -1.920965 -2.199196 0.638786 34 1 0 -2.983485 -2.267727 0.888969 35 1 0 -1.573934 -3.207112 0.423647 36 6 0 -1.609648 2.808289 -0.793534 37 1 0 -2.486700 3.436713 -0.600077 38 1 0 -1.516152 2.628448 -1.861651 39 1 0 -0.714906 3.308564 -0.433578 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4149930 0.2446540 0.2257378 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2436.1278418979 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53325 LenP2D= 107335. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 4.66D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999968 0.003900 0.006565 -0.002492 Ang= 0.92 deg. ExpMin= 3.30D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 18735003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1288 941. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 1611 184. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.02072 SCF Done: E(RMN15L) = -2255.46626709 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0236 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53325 LenP2D= 107335. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000116020 0.003437335 -0.003735650 2 16 0.000282653 -0.000816946 0.006305727 3 16 0.000565488 0.000192052 -0.001335727 4 16 -0.000905474 0.004218085 -0.002957399 5 16 0.000542825 -0.002854800 0.001416157 6 7 0.004084352 -0.003035658 0.006536853 7 7 -0.001330301 -0.003243883 0.004433540 8 8 0.001764801 -0.000816633 0.002069637 9 7 0.003252868 -0.001444151 -0.003631212 10 6 -0.000050357 0.001945907 -0.003313627 11 1 -0.007200567 -0.000354094 0.007707858 12 1 0.001746143 0.009249464 -0.000061175 13 6 -0.009592024 0.001073508 0.009183184 14 1 0.007032221 -0.007903334 -0.002003267 15 1 -0.004202023 0.004801728 -0.008224124 16 6 -0.002131978 0.008139964 -0.005934570 17 1 -0.006496095 -0.003676626 -0.000806827 18 1 0.003148788 0.000936881 0.007110015 19 1 0.004635704 -0.002915321 -0.004743751 20 6 0.009729923 0.000548188 -0.001457744 21 1 -0.001573599 0.005408124 0.004072696 22 1 -0.004381999 -0.005572957 0.002559615 23 1 -0.003731640 0.002378013 -0.006467710 24 6 -0.001523642 -0.000384905 0.003345326 25 1 0.005228194 -0.006928697 0.003677029 26 1 0.003928448 0.000186798 -0.004604570 27 6 -0.000492023 -0.004613856 -0.000893477 28 1 0.002608408 0.003747730 -0.005066533 29 1 0.005946107 0.002372033 0.004496470 30 6 -0.000748923 0.002307642 0.004456117 31 1 -0.005389879 -0.004314768 0.002523416 32 1 -0.001075457 0.001746066 -0.007879702 33 6 -0.006809876 -0.000029432 0.001540756 34 1 0.003156454 0.003276418 -0.002965365 35 1 0.000804790 -0.008770700 -0.004767827 36 6 -0.000725403 -0.000895224 -0.005997138 37 1 0.004155335 0.005191968 -0.001450923 38 1 0.002866159 -0.005565215 0.003403361 39 1 -0.007002381 0.002979295 0.003460559 ------------------------------------------------------------------- Cartesian Forces: Max 0.009729923 RMS 0.004331615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011889005 RMS 0.002992533 Search for a local minimum. Step number 10 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -9.94D-03 DEPred=-1.10D-02 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 1.25D+00 DXNew= 3.9880D+00 3.7440D+00 Trust test= 9.05D-01 RLast= 1.25D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00379 0.00666 0.00702 0.00812 0.01008 Eigenvalues --- 0.01086 0.01211 0.01477 0.01683 0.01998 Eigenvalues --- 0.02231 0.02590 0.03146 0.03346 0.03471 Eigenvalues --- 0.03649 0.04137 0.04286 0.04561 0.05012 Eigenvalues --- 0.05278 0.05576 0.05713 0.05880 0.05999 Eigenvalues --- 0.06001 0.06031 0.06171 0.06267 0.06333 Eigenvalues --- 0.06354 0.06441 0.06838 0.06875 0.07384 Eigenvalues --- 0.07503 0.07655 0.07787 0.08237 0.08363 Eigenvalues --- 0.08721 0.09325 0.09413 0.09570 0.09649 Eigenvalues --- 0.09761 0.09898 0.09967 0.10293 0.10326 Eigenvalues --- 0.11205 0.11351 0.12213 0.12940 0.13850 Eigenvalues --- 0.14648 0.15567 0.15912 0.15995 0.15999 Eigenvalues --- 0.15999 0.16000 0.16003 0.16008 0.16146 Eigenvalues --- 0.16219 0.16378 0.17357 0.18224 0.18312 Eigenvalues --- 0.19011 0.19811 0.21221 0.21972 0.23476 Eigenvalues --- 0.31126 0.32159 0.34167 0.34877 0.35914 Eigenvalues --- 0.36574 0.36955 0.37430 0.38807 0.43427 Eigenvalues --- 0.46519 0.47682 0.50022 0.50456 0.52753 Eigenvalues --- 0.52787 0.53223 0.53266 0.53344 0.53412 Eigenvalues --- 0.53449 0.53597 0.53778 0.53828 0.53940 Eigenvalues --- 0.54435 0.54674 0.54885 0.55073 0.55085 Eigenvalues --- 0.55148 0.55470 0.55613 0.55806 0.55865 Eigenvalues --- 0.78933 RFO step: Lambda=-8.06013353D-03 EMin= 3.79189838D-03 Quartic linear search produced a step of 0.17095. Iteration 1 RMS(Cart)= 0.03761916 RMS(Int)= 0.00130140 Iteration 2 RMS(Cart)= 0.00146113 RMS(Int)= 0.00053954 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00053954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33892 0.00236 0.00401 0.01188 0.01596 4.35488 R2 4.37526 -0.00030 0.00440 -0.00056 0.00387 4.37913 R3 4.36102 -0.00031 -0.00229 -0.01222 -0.01443 4.34658 R4 4.39537 0.00254 -0.00303 0.00806 0.00499 4.40036 R5 3.18689 0.00279 -0.00077 0.00333 0.00256 3.18945 R6 4.13640 -0.00221 -0.00106 -0.00798 -0.00907 4.12734 R7 4.08321 0.00059 -0.00278 -0.00050 -0.00334 4.07987 R8 3.77050 0.00121 -0.00152 0.00336 0.00181 3.77231 R9 2.77522 0.01189 -0.00420 0.01708 0.01289 2.78811 R10 2.82266 0.00947 -0.00098 0.01786 0.01674 2.83940 R11 2.81810 0.00000 -0.00115 0.00006 -0.00109 2.81700 R12 2.84176 -0.00334 0.00107 -0.00268 -0.00161 2.84014 R13 2.82117 0.00685 -0.00058 0.01401 0.01345 2.83461 R14 2.81651 0.00889 -0.00171 0.01399 0.01219 2.82870 R15 2.82179 -0.00057 -0.00052 -0.00046 -0.00107 2.82072 R16 2.81338 0.00065 -0.00208 -0.00101 -0.00309 2.81029 R17 2.79404 0.00210 -0.00149 0.00575 0.00442 2.79846 R18 2.06119 0.00895 -0.00111 0.01452 0.01341 2.07461 R19 2.07165 0.00728 -0.00106 0.01355 0.01248 2.08414 R20 2.84775 0.00944 -0.00704 0.00723 0.00030 2.84805 R21 2.06241 0.00804 -0.00175 0.01254 0.01079 2.07321 R22 2.06297 0.00915 -0.00100 0.01571 0.01471 2.07768 R23 2.05474 0.00744 -0.00147 0.01198 0.01052 2.06526 R24 2.05167 0.00766 -0.00190 0.01210 0.01020 2.06187 R25 2.06974 0.00720 -0.00179 0.01170 0.00990 2.07964 R26 2.05778 0.00681 -0.00099 0.01301 0.01202 2.06980 R27 2.05520 0.00749 -0.00096 0.01375 0.01278 2.06798 R28 2.06917 0.00772 -0.00195 0.01188 0.00993 2.07910 R29 2.05223 0.00910 -0.00208 0.01340 0.01132 2.06355 R30 2.06818 0.00570 -0.00115 0.01072 0.00957 2.07775 R31 2.91297 0.00721 -0.00076 0.01561 0.01474 2.92771 R32 2.06440 0.00663 -0.00147 0.01152 0.01005 2.07445 R33 2.05650 0.00745 -0.00170 0.01160 0.00990 2.06640 R34 2.05833 0.00716 -0.00116 0.01180 0.01064 2.06897 R35 2.07186 0.00784 -0.00132 0.01363 0.01231 2.08418 R36 2.89936 0.00483 -0.00209 0.00657 0.00461 2.90397 R37 2.06684 0.00516 -0.00121 0.00978 0.00857 2.07541 R38 2.05504 0.00916 -0.00171 0.01403 0.01232 2.06736 R39 2.07144 0.00680 -0.00161 0.01136 0.00975 2.08119 R40 2.05447 0.00706 -0.00157 0.01147 0.00990 2.06437 R41 2.05312 0.00831 -0.00157 0.01313 0.01157 2.06469 A1 1.62043 0.00229 -0.00228 0.00551 0.00294 1.62337 A2 1.61632 -0.00245 -0.00015 -0.00790 -0.00779 1.60853 A3 2.84205 0.00130 -0.00173 0.00779 0.00580 2.84785 A4 1.86485 -0.00128 0.00093 -0.00694 -0.00593 1.85892 A5 2.79821 0.00099 -0.00150 -0.00045 -0.00241 2.79580 A6 1.58053 -0.00232 -0.00084 -0.00553 -0.00607 1.57447 A7 1.90638 -0.00124 0.00338 0.00199 0.00531 1.91170 A8 1.37834 0.00312 0.00176 0.00985 0.01118 1.38952 A9 1.52151 0.00053 -0.00058 0.00091 0.00072 1.52224 A10 1.53270 0.00020 0.00198 -0.00096 0.00113 1.53384 A11 1.85858 -0.00088 -0.00444 0.00652 0.00168 1.86025 A12 1.93669 -0.00119 -0.00183 0.00898 0.00646 1.94316 A13 1.75192 0.00245 -0.00418 0.02302 0.01806 1.76998 A14 1.76238 0.00140 -0.00435 0.02081 0.01561 1.77799 A15 1.98313 -0.00259 -0.00114 -0.02322 -0.02550 1.95764 A16 1.91203 -0.00111 -0.00026 -0.00470 -0.00467 1.90736 A17 1.92344 0.00155 0.00219 0.00387 0.00639 1.92982 A18 1.87459 0.00399 -0.00527 0.03056 0.02550 1.90009 A19 1.88383 -0.00093 0.00179 -0.00060 0.00175 1.88557 A20 1.88371 -0.00080 0.00288 -0.00460 -0.00215 1.88156 A21 1.88729 0.00209 -0.00082 0.00894 0.00780 1.89509 A22 1.86735 -0.00176 -0.00211 -0.01534 -0.01715 1.85020 A23 2.01070 -0.00003 0.00111 0.00735 0.00851 2.01921 A24 1.85805 -0.00115 0.00136 -0.00715 -0.00561 1.85245 A25 1.88541 -0.00234 0.00129 -0.00584 -0.00396 1.88144 A26 1.94847 0.00313 -0.00078 0.01109 0.00948 1.95795 A27 1.90508 -0.00373 0.00308 -0.00784 -0.00452 1.90056 A28 1.88047 0.00555 -0.00593 0.00179 -0.00276 1.87771 A29 1.87794 -0.00170 0.00297 0.00309 0.00561 1.88355 A30 1.92569 -0.00082 0.00492 -0.00996 -0.00441 1.92127 A31 1.88530 0.00068 0.00123 0.01533 0.01781 1.90311 A32 1.92576 -0.00106 -0.01118 -0.01256 -0.02699 1.89877 A33 1.88643 -0.00047 0.00098 -0.00413 -0.00376 1.88267 A34 1.93898 0.00091 0.00446 0.00031 0.00540 1.94438 A35 1.90027 0.00078 -0.00009 0.01200 0.01300 1.91327 A36 1.91453 0.00447 -0.01117 0.00482 -0.01000 1.90453 A37 1.95186 -0.00224 0.00233 -0.02196 -0.01907 1.93279 A38 1.89895 -0.00295 0.00296 -0.00055 0.00377 1.90272 A39 1.95994 -0.00283 0.00244 -0.00957 -0.00668 1.95326 A40 1.87636 0.00260 0.00418 0.02887 0.03417 1.91053 A41 1.85896 0.00096 -0.00003 0.00065 0.00005 1.85901 A42 1.90439 -0.00077 -0.00110 -0.00300 -0.00411 1.90028 A43 1.91507 -0.00242 0.00049 -0.00868 -0.00820 1.90687 A44 1.90448 0.00165 -0.00081 0.00508 0.00427 1.90875 A45 1.90708 0.00132 0.00029 0.00435 0.00462 1.91170 A46 1.91340 -0.00021 0.00061 0.00044 0.00105 1.91445 A47 1.91934 0.00040 0.00051 0.00176 0.00228 1.92162 A48 1.89400 0.00175 -0.00149 0.00720 0.00569 1.89969 A49 1.91109 -0.00021 -0.00068 -0.00035 -0.00103 1.91006 A50 1.90004 0.00149 -0.00006 0.00760 0.00753 1.90756 A51 1.90450 -0.00071 0.00004 -0.00485 -0.00481 1.89969 A52 1.92081 -0.00133 0.00037 -0.00580 -0.00545 1.91535 A53 1.93297 -0.00092 0.00176 -0.00353 -0.00178 1.93119 A54 1.85084 -0.00125 -0.00017 -0.00357 -0.00352 1.84732 A55 1.89841 0.00097 0.00012 0.00141 0.00157 1.89997 A56 2.06725 -0.00010 0.00152 0.00186 0.00288 2.07013 A57 1.87620 -0.00074 0.00103 -0.00427 -0.00329 1.87291 A58 1.84252 0.00234 -0.00206 0.01412 0.01240 1.85492 A59 1.91842 -0.00126 -0.00047 -0.00955 -0.01006 1.90836 A60 2.04784 -0.00113 -0.00033 -0.00341 -0.00408 2.04376 A61 1.88935 0.00219 -0.00063 0.00787 0.00750 1.89685 A62 1.87265 -0.00115 0.00203 -0.00482 -0.00283 1.86982 A63 1.93333 -0.00127 -0.00004 -0.00472 -0.00498 1.92835 A64 1.84181 0.00220 -0.00154 0.00966 0.00855 1.85037 A65 1.86998 -0.00090 0.00070 -0.00508 -0.00442 1.86556 A66 1.87436 -0.00089 0.00080 0.00053 0.00095 1.87531 A67 1.89333 0.00184 -0.00012 0.01022 0.01110 1.90443 A68 1.97051 -0.00047 -0.00715 -0.01359 -0.02180 1.94871 A69 1.87873 0.00008 0.00097 0.00171 0.00248 1.88122 A70 1.91743 0.00088 0.00477 0.00724 0.01296 1.93039 A71 1.92653 -0.00139 0.00114 -0.00527 -0.00461 1.92192 A72 2.00033 0.00189 -0.00376 -0.00119 -0.00547 1.99486 A73 1.91662 -0.00089 0.00118 -0.00522 -0.00466 1.91195 A74 1.87227 -0.00040 0.00151 0.00886 0.01125 1.88352 A75 1.96095 -0.00112 0.00227 -0.00663 -0.00422 1.95673 A76 1.83270 0.00087 -0.00199 0.01204 0.01018 1.84288 A77 1.87254 -0.00038 0.00095 -0.00661 -0.00571 1.86684 A78 1.91090 0.00028 -0.00027 0.00058 0.00031 1.91121 A79 1.90742 -0.00113 0.00050 -0.00224 -0.00174 1.90569 A80 1.90894 -0.00093 -0.00053 -0.00431 -0.00484 1.90410 A81 1.91456 0.00064 -0.00019 0.00248 0.00229 1.91685 A82 1.91396 0.00026 0.00038 0.00105 0.00142 1.91538 A83 1.90800 0.00087 0.00011 0.00240 0.00251 1.91051 D1 0.46987 -0.00215 0.00613 -0.00143 0.00453 0.47440 D2 -3.00178 -0.00117 0.00379 -0.00259 0.00068 -3.00110 D3 2.23578 -0.00172 -0.00607 0.00309 -0.00282 2.23295 D4 -1.46872 -0.00141 0.00317 -0.00425 -0.00107 -1.46979 D5 0.05733 0.00001 0.00250 -0.03544 -0.03303 0.02429 D6 -1.79128 0.00007 0.01123 -0.02676 -0.01566 -1.80695 D7 -2.79056 -0.00129 0.00503 -0.04336 -0.03830 -2.82886 D8 1.95878 -0.00070 0.00323 -0.04042 -0.03734 1.92144 D9 -1.15765 0.00016 -0.00142 0.00287 0.00131 -1.15634 D10 3.02904 -0.00244 0.00636 -0.01740 -0.01104 3.01800 D11 0.95898 -0.00172 0.00171 -0.01123 -0.00939 0.94959 D12 0.69165 0.00089 -0.01048 -0.00357 -0.01425 0.67741 D13 -1.40485 -0.00171 -0.00270 -0.02385 -0.02659 -1.43144 D14 2.80828 -0.00099 -0.00735 -0.01767 -0.02495 2.78333 D15 1.72080 0.00136 -0.00440 0.01108 0.00639 1.72719 D16 -0.37570 -0.00123 0.00338 -0.00920 -0.00595 -0.38165 D17 -2.44576 -0.00051 -0.00127 -0.00302 -0.00430 -2.45006 D18 -3.02083 0.00133 -0.00234 0.00949 0.00693 -3.01390 D19 1.16586 -0.00127 0.00544 -0.01078 -0.00542 1.16044 D20 -0.90420 -0.00055 0.00079 -0.00461 -0.00377 -0.90797 D21 -2.76424 0.00017 0.00950 -0.00347 0.00589 -2.75834 D22 1.52371 0.00136 0.00938 0.00812 0.01718 1.54089 D23 -0.65357 -0.00132 0.01129 0.00053 0.01239 -0.64118 D24 -0.99243 0.00125 -0.00285 0.00252 -0.00026 -0.99269 D25 -2.98767 0.00245 -0.00297 0.01412 0.01102 -2.97665 D26 1.11824 -0.00024 -0.00106 0.00652 0.00624 1.12448 D27 2.44182 0.00050 -0.00049 0.00554 0.00546 2.44728 D28 0.44658 0.00170 -0.00060 0.01713 0.01675 0.46333 D29 -1.73070 -0.00099 0.00130 0.00954 0.01197 -1.71874 D30 0.91383 0.00009 0.00056 0.00471 0.00527 0.91911 D31 -1.08141 0.00129 0.00045 0.01631 0.01656 -1.06485 D32 3.02450 -0.00140 0.00235 0.00872 0.01177 3.03627 D33 -0.90622 0.00403 -0.01464 0.04155 0.02702 -0.87920 D34 -0.60932 0.00257 -0.01154 0.06578 0.05436 -0.55496 D35 0.87986 -0.00222 0.01572 -0.05804 -0.04260 0.83726 D36 1.28565 -0.00087 -0.02173 -0.04622 -0.06795 1.21770 D37 -2.93896 -0.00149 -0.01720 -0.04775 -0.06443 -3.00339 D38 -0.86359 -0.00075 -0.02328 -0.03119 -0.05383 -0.91742 D39 -2.87999 -0.00110 -0.02667 -0.04537 -0.07246 -2.95245 D40 -0.82141 -0.00172 -0.02214 -0.04690 -0.06895 -0.89035 D41 1.25396 -0.00097 -0.02823 -0.03034 -0.05835 1.19561 D42 -0.85298 -0.00045 -0.02507 -0.03533 -0.06066 -0.91364 D43 1.20560 -0.00107 -0.02054 -0.03686 -0.05714 1.14846 D44 -3.00222 -0.00033 -0.02662 -0.02030 -0.04654 -3.04876 D45 0.24400 0.00014 -0.00653 -0.00336 -0.00987 0.23413 D46 2.44686 -0.00057 -0.00740 -0.00559 -0.01332 2.43354 D47 -1.82353 -0.00111 -0.00587 -0.01004 -0.01619 -1.83972 D48 -1.91758 0.00145 -0.00145 0.00853 0.00816 -1.90942 D49 0.28529 0.00075 -0.00233 0.00630 0.00471 0.28999 D50 2.29808 0.00020 -0.00079 0.00185 0.00184 2.29991 D51 2.33852 0.00089 -0.00236 -0.00415 -0.00613 2.33240 D52 -1.74180 0.00019 -0.00323 -0.00638 -0.00958 -1.75138 D53 0.27099 -0.00036 -0.00170 -0.01082 -0.01245 0.25854 D54 3.09181 0.00055 0.00265 0.00151 0.00454 3.09635 D55 0.99441 0.00029 0.00274 -0.00051 0.00261 0.99702 D56 -1.09378 0.00048 0.00262 0.00050 0.00350 -1.09028 D57 -1.01655 -0.00230 0.00380 -0.02534 -0.02193 -1.03849 D58 -3.11395 -0.00257 0.00389 -0.02736 -0.02386 -3.13781 D59 1.08104 -0.00238 0.00377 -0.02635 -0.02297 1.05807 D60 1.00449 0.00148 0.00004 0.00776 0.00780 1.01230 D61 -1.09291 0.00122 0.00013 0.00573 0.00588 -1.08703 D62 3.10209 0.00141 0.00001 0.00675 0.00677 3.10886 D63 1.14703 0.00053 -0.00327 0.01397 0.01071 1.15773 D64 -0.94190 0.00085 -0.00325 0.01572 0.01246 -0.92943 D65 -3.04589 0.00081 -0.00368 0.01575 0.01207 -3.03382 D66 -3.13479 -0.00108 -0.00542 -0.00305 -0.00819 3.14021 D67 1.05948 -0.00076 -0.00540 -0.00129 -0.00644 1.05304 D68 -1.04452 -0.00080 -0.00583 -0.00127 -0.00683 -1.05134 D69 -1.03981 0.00074 -0.00493 0.00301 -0.00219 -1.04200 D70 -3.12874 0.00105 -0.00491 0.00476 -0.00044 -3.12917 D71 1.05046 0.00101 -0.00534 0.00479 -0.00083 1.04963 D72 1.59201 0.00072 -0.00496 -0.00680 -0.01173 1.58028 D73 -2.67790 -0.00031 -0.00380 -0.01291 -0.01659 -2.69449 D74 -0.47195 -0.00127 -0.00311 -0.02348 -0.02689 -0.49883 D75 -0.42286 -0.00029 -0.00368 -0.00638 -0.01005 -0.43291 D76 1.59041 -0.00132 -0.00252 -0.01249 -0.01491 1.57550 D77 -2.48682 -0.00229 -0.00183 -0.02305 -0.02521 -2.51203 D78 -2.47654 0.00153 -0.00563 -0.00104 -0.00699 -2.48353 D79 -0.46326 0.00050 -0.00446 -0.00714 -0.01185 -0.47512 D80 1.74269 -0.00046 -0.00377 -0.01771 -0.02215 1.72054 D81 0.17566 -0.00019 -0.00960 -0.02972 -0.03906 0.13660 D82 2.40213 -0.00095 -0.00852 -0.04419 -0.05304 2.34908 D83 -1.85149 -0.00208 -0.00597 -0.04984 -0.05604 -1.90754 D84 2.28735 0.00073 -0.00898 -0.01769 -0.02627 2.26108 D85 -1.76937 -0.00003 -0.00790 -0.03215 -0.04025 -1.80962 D86 0.26020 -0.00116 -0.00535 -0.03781 -0.04326 0.21694 D87 -1.95868 -0.00032 -0.00699 -0.02368 -0.03018 -1.98886 D88 0.26779 -0.00108 -0.00590 -0.03814 -0.04416 0.22363 D89 2.29736 -0.00221 -0.00335 -0.04379 -0.04716 2.25019 D90 1.69867 0.00197 -0.04242 -0.03285 -0.07499 1.62368 D91 -2.39804 0.00001 -0.04600 -0.05753 -0.10392 -2.50195 D92 -0.34945 -0.00199 -0.04291 -0.07005 -0.11269 -0.46215 D93 -2.55013 0.00101 -0.04044 -0.03237 -0.07225 -2.62238 D94 -0.36365 -0.00095 -0.04402 -0.05706 -0.10117 -0.46482 D95 1.68493 -0.00295 -0.04093 -0.06957 -0.10995 1.57499 D96 -0.88229 0.00122 0.01549 -0.01891 -0.00268 -0.88497 D97 -2.95950 0.00117 0.01673 -0.01710 0.00039 -2.95911 D98 1.20818 0.00150 0.01502 -0.01727 -0.00148 1.20670 D99 -2.91829 -0.00243 0.01927 -0.01858 -0.00008 -2.91837 D100 1.28769 -0.00249 0.02051 -0.01677 0.00298 1.29067 D101 -0.82782 -0.00215 0.01880 -0.01694 0.00111 -0.82670 D102 -2.81843 0.00038 -0.02475 -0.00903 -0.03483 -2.85326 D103 -0.79251 0.00095 -0.02327 -0.00150 -0.02564 -0.81815 D104 1.34851 0.00018 -0.02684 -0.00998 -0.03815 1.31036 D105 -0.76640 -0.00199 -0.02262 -0.01566 -0.03864 -0.80503 D106 1.25952 -0.00142 -0.02113 -0.00814 -0.02945 1.23007 D107 -2.88265 -0.00219 -0.02470 -0.01662 -0.04195 -2.92460 D108 0.87590 0.00124 0.04429 0.04050 0.08373 0.95963 D109 -1.30593 0.00284 0.04799 0.07238 0.12018 -1.18575 D110 2.93810 0.00166 0.04423 0.05908 0.10251 3.04061 D111 -1.26557 0.00239 0.04256 0.06172 0.10412 -1.16145 D112 2.83579 0.00399 0.04627 0.09360 0.14058 2.97636 D113 0.79663 0.00281 0.04250 0.08030 0.12290 0.91953 D114 2.94213 0.00192 0.03881 0.05906 0.09713 3.03925 D115 0.76030 0.00353 0.04251 0.09094 0.13358 0.89388 D116 -1.27886 0.00234 0.03875 0.07764 0.11591 -1.16295 D117 0.16613 0.00103 0.00698 0.02160 0.02888 0.19501 D118 -2.01496 0.00004 0.00816 0.01766 0.02623 -1.98872 D119 2.25010 0.00051 0.00822 0.02059 0.02917 2.27926 D120 -1.90219 0.00091 0.00784 0.01423 0.02203 -1.88015 D121 2.19991 -0.00008 0.00903 0.01029 0.01938 2.21929 D122 0.18178 0.00039 0.00908 0.01322 0.02232 0.20410 D123 2.36245 0.00113 0.00799 0.01627 0.02417 2.38663 D124 0.18137 0.00015 0.00917 0.01233 0.02152 0.20289 D125 -1.83677 0.00061 0.00923 0.01527 0.02446 -1.81231 D126 0.43320 -0.00088 0.02110 0.01218 0.03153 0.46474 D127 -1.77051 -0.00027 0.02065 0.02620 0.04613 -1.72438 D128 2.48303 0.00022 0.01953 0.03029 0.04906 2.53209 D129 -1.65844 -0.00005 0.02137 0.01543 0.03584 -1.62260 D130 2.42103 0.00056 0.02091 0.02945 0.05043 2.47146 D131 0.39139 0.00105 0.01980 0.03355 0.05336 0.44475 D132 2.55558 0.00016 0.01667 0.01207 0.02757 2.58315 D133 0.35187 0.00077 0.01622 0.02609 0.04216 0.39403 D134 -1.67778 0.00126 0.01510 0.03018 0.04509 -1.63268 Item Value Threshold Converged? Maximum Force 0.011889 0.000450 NO RMS Force 0.002993 0.000300 NO Maximum Displacement 0.195664 0.001800 NO RMS Displacement 0.037858 0.001200 NO Predicted change in Energy=-5.582804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.242319 0.287011 18.666659 2 16 0 3.823509 1.517638 20.002050 3 16 0 3.681567 -1.396296 18.349521 4 16 0 2.456586 0.094011 20.937503 5 16 0 1.824811 -0.945413 19.354671 6 7 0 6.568258 2.117198 18.239084 7 7 0 6.472773 -0.500455 16.853342 8 8 0 6.479655 -0.272268 19.669065 9 7 0 4.420740 1.349696 16.631020 10 6 0 5.860775 3.145509 17.452404 11 1 0 5.080563 3.617330 18.063873 12 1 0 6.578414 3.928794 17.156100 13 6 0 5.279207 2.499892 16.220991 14 1 0 6.059669 2.172696 15.522825 15 1 0 4.662775 3.232017 15.679862 16 6 0 6.822718 -1.940889 17.101366 17 1 0 5.904618 -2.533741 17.096415 18 1 0 7.309651 -2.030610 18.073648 19 1 0 7.496834 -2.294664 16.306688 20 6 0 3.016968 1.821209 16.767715 21 1 0 3.003903 2.714321 17.401625 22 1 0 2.415430 1.040895 17.243972 23 1 0 2.617147 2.066057 15.772394 24 6 0 7.769495 0.253266 16.874714 25 1 0 8.452575 -0.345781 17.480499 26 1 0 8.178949 0.285105 15.854799 27 6 0 7.788841 1.679218 17.480143 28 1 0 8.005607 2.423642 16.703032 29 1 0 8.627959 1.698088 18.181032 30 6 0 4.461267 0.349717 15.539501 31 1 0 3.622674 -0.337356 15.692452 32 1 0 4.305923 0.861426 14.574923 33 6 0 5.792695 -0.417421 15.522456 34 1 0 6.491887 -0.015494 14.776961 35 1 0 5.541730 -1.434959 15.208665 36 6 0 7.023817 2.743039 19.513038 37 1 0 7.693806 3.587837 19.288701 38 1 0 7.554535 1.997517 20.109625 39 1 0 6.152653 3.100014 20.067465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.304503 0.000000 3 S 2.317336 3.352911 0.000000 4 S 3.599206 2.184093 3.227885 0.000000 5 S 3.697511 3.237362 2.158973 1.996221 0.000000 6 N 2.300113 3.316801 4.548607 5.317950 5.755381 7 N 2.328571 4.583194 3.291187 5.758778 5.296998 8 O 1.687783 3.220211 3.291494 4.234168 4.713760 9 N 2.438876 3.427643 3.322663 4.896983 4.407340 10 C 3.166688 3.647069 5.116811 5.748570 6.053368 11 H 3.388295 3.121766 5.212987 5.249456 5.751931 12 H 4.162875 4.637091 6.178395 6.781891 7.154604 13 C 3.298408 4.168968 4.718407 6.000078 5.798528 14 H 3.756004 5.049056 5.136466 6.828021 6.506894 15 H 4.234370 4.724910 5.432414 6.508236 6.245733 16 C 3.148229 5.419468 3.423639 6.157912 5.572022 17 H 3.295596 5.402537 2.793924 5.792060 4.926188 18 H 3.161787 5.334978 3.693434 6.022286 5.736039 19 H 4.161412 6.456211 4.420010 7.249436 6.578945 20 C 3.303322 3.347176 3.646387 4.548007 3.970866 21 H 3.535909 2.977586 4.272576 4.434863 4.312575 22 H 3.253257 3.133204 2.960615 3.813194 2.957922 23 H 4.293402 4.432388 4.445498 5.531102 4.746521 24 C 3.098197 5.191308 4.648361 6.690188 6.551815 25 H 3.480395 5.590957 4.961985 6.935141 6.913706 26 H 4.065755 6.139111 5.410840 7.656098 7.357877 27 C 3.135417 4.702126 5.204258 6.549745 6.780280 28 H 4.007091 5.403175 6.000014 7.358638 7.522230 29 H 3.699936 5.141149 5.836985 6.946729 7.392452 30 C 3.223832 4.656729 3.398927 5.763901 4.814954 31 H 3.443689 4.696166 2.860915 5.390399 4.124790 32 H 4.236637 5.487900 4.442377 6.670187 5.680368 33 C 3.268815 5.262025 3.661604 6.380745 5.541547 34 H 4.096667 6.064016 4.750546 7.365319 6.603164 35 H 3.874603 5.886141 3.650572 6.683969 5.589679 36 C 3.149947 3.461605 5.445962 5.468642 6.376474 37 H 4.158387 4.446773 6.466970 6.507983 7.416186 38 H 3.217813 3.763298 5.442041 5.504344 6.485408 39 H 3.271689 2.816577 5.410582 4.842926 5.966889 6 7 8 9 10 6 N 0.000000 7 N 2.963361 0.000000 8 O 2.786081 2.824963 0.000000 9 N 2.790478 2.771881 4.012433 0.000000 10 C 1.475405 3.745192 4.120412 2.444037 0.000000 11 H 2.119984 4.512182 4.434307 2.762354 1.097834 12 H 2.110649 4.440841 4.896292 3.403383 1.102878 13 C 2.425038 3.290372 4.584230 1.492662 1.507124 14 H 2.764020 3.014410 4.831723 2.142781 2.170069 15 H 3.379838 4.310973 5.612023 2.122831 2.141166 16 C 4.222230 1.502940 3.081407 4.101058 5.188449 17 H 4.835013 2.125121 3.473248 4.183249 5.690565 18 H 4.216794 2.128589 2.515157 4.674768 5.410859 19 H 4.905195 2.136988 4.053432 4.780053 5.795242 20 C 3.855412 4.164138 4.979024 1.487140 3.210889 21 H 3.709788 4.761141 5.112911 2.112691 2.889675 22 H 4.403937 4.357796 4.911558 2.119513 4.042678 23 H 4.658160 4.756184 5.964124 2.122112 3.809038 24 C 2.603598 1.500013 3.122222 3.532096 3.513119 25 H 3.192549 2.082514 2.947480 4.455553 4.348255 26 H 3.411115 2.127259 4.212706 3.982463 4.013500 27 C 1.502545 2.622191 3.211487 3.489083 2.422440 28 H 2.125873 3.304922 4.288800 3.742968 2.383895 29 H 2.102710 3.352787 3.272882 4.497177 3.206748 30 C 3.853719 2.548553 4.638324 1.480883 3.665279 31 H 4.602895 3.081774 4.896941 2.089010 4.498541 32 H 4.485666 3.426536 5.653375 2.116394 3.989297 33 C 3.795505 1.496882 4.205632 2.496773 4.052629 34 H 4.067002 2.132348 4.898853 3.096922 4.189062 35 H 4.780693 2.108340 4.703905 3.321749 5.110463 36 C 1.490694 4.230590 3.067986 4.125947 2.400179 37 H 2.128693 4.912843 4.064389 4.773417 2.632042 38 H 2.118015 4.244226 2.549781 4.726630 3.353734 39 H 2.116986 4.836987 3.411443 4.227563 2.631693 11 12 13 14 15 11 H 0.000000 12 H 1.778938 0.000000 13 C 2.164334 2.145724 0.000000 14 H 3.082619 2.453684 1.097093 0.000000 15 H 2.450821 2.516833 1.099461 1.760151 0.000000 16 C 5.903840 5.875020 4.783098 4.471646 5.783164 17 H 6.280981 6.497840 5.147326 4.964955 6.065703 18 H 6.071916 6.073805 5.299103 5.073159 6.358570 19 H 6.624028 6.347947 5.283274 4.757856 6.242516 20 C 3.027293 4.156520 2.424303 3.306255 2.425384 21 H 2.359347 3.783168 2.572331 3.627803 2.446290 22 H 3.796471 5.067358 3.372889 4.186143 3.506853 23 H 3.704827 4.590867 2.734230 3.453203 2.356399 24 C 4.467816 3.873934 3.417048 2.904363 4.466804 25 H 5.236128 4.678644 4.444601 3.987633 5.514120 26 H 5.058036 4.187071 3.667135 2.857369 4.591119 27 C 3.381093 2.575021 2.925275 2.657941 3.927402 28 H 3.439863 2.123119 2.769736 2.289659 3.588157 29 H 4.035001 3.197995 3.962170 3.726585 4.932694 30 C 4.175318 4.461557 2.399313 2.424545 2.892742 31 H 4.836178 5.392467 3.327676 3.502582 3.717847 32 H 4.513075 4.608192 2.518211 2.386120 2.639684 33 C 4.821322 4.709112 3.043408 2.603840 3.823597 34 H 5.098337 4.607081 3.143721 2.351872 3.834998 35 H 5.821556 5.799747 4.071458 3.658160 4.772342 36 C 2.576955 2.675735 3.733679 4.144475 4.528450 37 H 2.886193 2.430708 4.052748 4.342218 4.726254 38 H 3.595752 3.661415 4.533318 4.827427 5.432225 39 H 2.330531 3.056828 3.989789 4.639215 4.635539 16 17 18 19 20 16 C 0.000000 17 H 1.092888 0.000000 18 H 1.091095 1.783885 0.000000 19 H 1.100501 1.793315 1.796360 0.000000 20 C 5.361757 5.235662 5.913468 6.100996 0.000000 21 H 6.028639 6.004120 6.442473 6.817276 1.095291 22 H 5.323116 4.997422 5.837458 6.150213 1.094330 23 H 5.958910 5.806775 6.640636 6.566026 1.100214 24 C 2.400432 3.360703 2.620113 2.624680 5.005637 25 H 2.311828 3.380351 2.120554 2.467675 5.894890 26 H 2.889350 3.828849 3.322877 2.706418 5.462516 27 C 3.765905 4.631044 3.787440 4.153794 4.826851 28 H 4.539496 5.398569 4.712038 4.762179 5.025299 29 H 4.203181 5.147947 3.956344 4.553535 5.787560 30 C 3.641805 3.580722 4.494569 4.098292 2.399958 31 H 3.846640 3.464461 4.704361 4.383772 2.486458 32 H 4.535431 4.521162 5.443100 4.810595 2.718626 33 C 2.423810 2.639826 3.378182 2.653894 3.777141 34 H 3.036355 3.473660 3.949377 2.923115 4.405865 35 H 2.340771 2.214183 3.418841 2.401495 4.405416 36 C 5.272171 5.910760 4.994124 5.990232 4.943825 37 H 6.009164 6.743963 5.761153 6.598108 5.599032 38 H 5.009613 5.686296 4.520064 5.734848 5.638170 39 H 5.887057 6.373998 5.624701 6.712140 4.728236 21 22 23 24 25 21 H 0.000000 22 H 1.780873 0.000000 23 H 1.795611 1.804768 0.000000 24 C 5.389369 5.424271 5.572074 0.000000 25 H 6.249678 6.198866 6.541162 1.091985 0.000000 26 H 5.922404 5.976552 5.840567 1.099497 1.765160 27 C 4.896248 5.416344 5.460079 1.549277 2.131001 28 H 5.058613 5.784002 5.479913 2.189921 2.911003 29 H 5.768034 6.317080 6.485892 2.128600 2.167696 30 C 3.344065 2.751072 2.529988 3.568818 4.492408 31 H 3.552025 2.400881 2.606505 4.352321 5.150255 32 H 3.621978 3.275668 2.395212 4.201812 5.205232 33 C 4.595264 4.061554 4.039088 2.487199 3.303638 34 H 5.148474 4.880533 4.509695 2.470846 3.355966 35 H 5.335370 4.477285 4.596530 3.254037 3.849747 36 C 4.540771 5.411394 5.819747 3.703480 3.964010 37 H 5.130232 6.207180 6.360243 4.117333 4.395302 38 H 5.343718 5.961333 6.572219 3.681477 3.634532 39 H 4.143681 5.116534 5.658312 4.572944 4.884213 26 27 28 29 30 26 H 0.000000 27 C 2.176574 0.000000 28 H 2.307138 1.097750 0.000000 29 H 2.758530 1.093490 1.760180 0.000000 30 C 3.731588 4.075096 4.268174 5.114402 0.000000 31 H 4.601463 4.961790 5.277734 5.948860 1.094852 32 H 4.119534 4.608666 4.545000 5.690696 1.102900 33 C 2.509623 3.494715 3.789773 4.425170 1.536714 34 H 2.024420 3.444028 3.456947 4.368852 2.199605 35 H 3.214192 4.461750 4.815871 5.308084 2.112326 36 C 4.556148 2.418603 2.993670 2.332260 5.299401 37 H 4.789059 2.631111 2.852762 2.381328 5.915339 38 H 4.628800 2.659021 3.462647 2.227413 5.759304 39 H 5.456752 3.374909 3.900042 3.413381 5.561239 31 32 33 34 35 31 H 0.000000 32 H 1.775606 0.000000 33 C 2.178141 2.178017 0.000000 34 H 3.028878 2.363947 1.098262 0.000000 35 H 2.263086 2.683697 1.093998 1.761830 0.000000 36 C 5.971054 5.942423 5.237262 5.506622 6.178987 37 H 6.701811 6.413328 5.817295 5.897831 6.819575 38 H 6.357875 6.517446 5.475228 5.798167 6.312898 39 H 6.112041 6.212061 5.758387 6.149057 6.674365 36 37 38 39 36 C 0.000000 37 H 1.101316 0.000000 38 H 1.092420 1.795113 0.000000 39 H 1.092587 1.794324 1.783970 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 0.014915 0.128457 -0.554311 2 16 0 1.561674 1.684561 0.150538 3 16 0 1.518177 -1.626238 -0.377409 4 16 0 3.526579 0.900684 -0.392550 5 16 0 3.433730 -0.948889 0.352672 6 7 0 -1.744228 1.528249 -0.067980 7 7 0 -1.755047 -1.383217 -0.620028 8 8 0 -0.284082 0.453294 -2.183327 9 7 0 -0.709782 -0.341695 1.726454 10 6 0 -1.870520 1.781050 1.380109 11 1 0 -1.034612 2.401493 1.728745 12 1 0 -2.805079 2.335571 1.568377 13 6 0 -1.912454 0.458696 2.101943 14 1 0 -2.832737 -0.097517 1.884413 15 1 0 -1.902012 0.633312 3.187399 16 6 0 -1.531615 -2.332805 -1.763352 17 1 0 -0.649782 -2.942057 -1.549837 18 1 0 -1.367631 -1.761814 -2.678538 19 1 0 -2.412789 -2.982438 -1.875649 20 6 0 0.365403 -0.091690 2.722979 21 1 0 0.493358 0.989615 2.841591 22 1 0 1.304568 -0.521143 2.360907 23 1 0 0.079693 -0.539981 3.686243 24 6 0 -2.971360 -0.580824 -0.976097 25 1 0 -3.033758 -0.601777 -2.066096 26 1 0 -3.862382 -1.094584 -0.587478 27 6 0 -3.020834 0.912615 -0.566893 28 1 0 -3.807541 1.080437 0.180090 29 1 0 -3.313746 1.462211 -1.465708 30 6 0 -1.081808 -1.772826 1.806921 31 1 0 -0.153351 -2.352682 1.827837 32 1 0 -1.614122 -1.954845 2.755550 33 6 0 -1.958536 -2.198451 0.618779 34 1 0 -3.025842 -2.214019 0.877222 35 1 0 -1.669395 -3.229433 0.394491 36 6 0 -1.573429 2.841394 -0.752558 37 1 0 -2.446412 3.480170 -0.545764 38 1 0 -1.481772 2.676136 -1.828509 39 1 0 -0.666659 3.323599 -0.379739 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4140496 0.2453534 0.2250587 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2434.7809665118 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53340 LenP2D= 107333. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 4.61D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999967 -0.007160 0.000892 0.003725 Ang= -0.93 deg. ExpMin= 3.30D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 18600300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 169. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2069 1187. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 716. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 702 488. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.02078 SCF Done: E(RMN15L) = -2255.47276566 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0238 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53340 LenP2D= 107333. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.002068118 0.001493998 -0.001402235 2 16 0.000295810 -0.002147201 0.003884589 3 16 0.002125543 -0.000090676 0.001432688 4 16 0.000302810 0.002884248 -0.002092156 5 16 -0.000775847 -0.000917708 -0.000176346 6 7 0.005309055 -0.001664806 0.005155412 7 7 0.000619862 -0.001920647 0.002460436 8 8 0.001348614 -0.001203923 0.000604497 9 7 0.001966856 0.000540083 -0.005597945 10 6 0.003158407 0.002340747 -0.003984878 11 1 -0.003372164 -0.002528867 0.004557961 12 1 0.000741397 0.004212958 0.000659660 13 6 -0.010249843 0.002273993 0.003203409 14 1 0.004096821 -0.004544307 0.000732967 15 1 -0.001207033 0.002103522 -0.004498037 16 6 -0.002265868 0.005527237 -0.003922309 17 1 -0.003052986 -0.002051158 -0.000645850 18 1 0.001254713 0.000020877 0.003894349 19 1 0.002592386 -0.001584820 -0.002194870 20 6 0.004601347 0.000831115 0.000412630 21 1 -0.001152851 0.001724393 0.001404448 22 1 -0.002162578 -0.002477191 0.000679732 23 1 -0.001855196 0.001260829 -0.003721539 24 6 -0.000728820 0.000006605 0.001865773 25 1 0.002374384 -0.003564690 0.002379493 26 1 0.002497972 -0.000383788 -0.002091521 27 6 -0.001814111 -0.002635283 -0.001392091 28 1 0.000677279 0.002731685 -0.002240464 29 1 0.003005864 0.001333718 0.002190416 30 6 -0.000566018 0.001476891 0.004468638 31 1 -0.001975904 -0.002224475 0.001817912 32 1 -0.000695945 0.000939730 -0.003681893 33 6 -0.005111415 -0.001163567 -0.000422919 34 1 0.001229610 0.002261995 -0.000814425 35 1 0.001956899 -0.004648962 -0.002641406 36 6 -0.001004410 0.000190952 -0.003337500 37 1 0.002075068 0.002591141 -0.000632260 38 1 0.001108254 -0.002837007 0.001834554 39 1 -0.003279841 0.001842360 0.001851081 ------------------------------------------------------------------- Cartesian Forces: Max 0.010249843 RMS 0.002669243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007216801 RMS 0.001658791 Search for a local minimum. Step number 11 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -6.50D-03 DEPred=-5.58D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-01 DXNew= 5.0454D+00 1.6070D+00 Trust test= 1.16D+00 RLast= 5.36D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00510 0.00668 0.00701 0.00784 0.01054 Eigenvalues --- 0.01078 0.01242 0.01455 0.01669 0.02009 Eigenvalues --- 0.02211 0.02580 0.02932 0.03332 0.03477 Eigenvalues --- 0.03581 0.04093 0.04310 0.04552 0.04814 Eigenvalues --- 0.05421 0.05562 0.05717 0.05864 0.05975 Eigenvalues --- 0.06010 0.06063 0.06209 0.06296 0.06355 Eigenvalues --- 0.06368 0.06415 0.06836 0.06884 0.07339 Eigenvalues --- 0.07502 0.07605 0.07759 0.08194 0.08337 Eigenvalues --- 0.08510 0.09291 0.09403 0.09529 0.09625 Eigenvalues --- 0.09717 0.09775 0.09929 0.10218 0.10245 Eigenvalues --- 0.11152 0.11308 0.12169 0.12756 0.13286 Eigenvalues --- 0.14213 0.15584 0.15891 0.15954 0.15999 Eigenvalues --- 0.15999 0.16000 0.16003 0.16006 0.16095 Eigenvalues --- 0.16147 0.16258 0.17419 0.18035 0.18327 Eigenvalues --- 0.18900 0.19580 0.21219 0.21945 0.23512 Eigenvalues --- 0.30555 0.31119 0.32744 0.34186 0.34885 Eigenvalues --- 0.35953 0.36603 0.37101 0.37703 0.38911 Eigenvalues --- 0.44186 0.47399 0.49431 0.50193 0.52724 Eigenvalues --- 0.52794 0.53090 0.53263 0.53283 0.53368 Eigenvalues --- 0.53448 0.53487 0.53624 0.53779 0.53889 Eigenvalues --- 0.54024 0.54448 0.54871 0.55005 0.55085 Eigenvalues --- 0.55136 0.55466 0.55603 0.55748 0.55863 Eigenvalues --- 0.76382 RFO step: Lambda=-4.02532962D-03 EMin= 5.09832248D-03 Quartic linear search produced a step of 0.90987. Iteration 1 RMS(Cart)= 0.05014051 RMS(Int)= 0.00169483 Iteration 2 RMS(Cart)= 0.00181438 RMS(Int)= 0.00039822 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00039822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35488 0.00033 0.01452 -0.00221 0.01201 4.36689 R2 4.37913 -0.00119 0.00352 -0.00948 -0.00619 4.37294 R3 4.34658 0.00090 -0.01313 0.01669 0.00366 4.35024 R4 4.40036 0.00174 0.00454 0.00630 0.01095 4.41131 R5 3.18945 0.00175 0.00233 0.00140 0.00373 3.19318 R6 4.12734 -0.00230 -0.00825 -0.00975 -0.01799 4.10935 R7 4.07987 0.00074 -0.00304 -0.00147 -0.00435 4.07552 R8 3.77231 0.00073 0.00165 0.00039 0.00246 3.77477 R9 2.78811 0.00722 0.01173 0.00866 0.02042 2.80853 R10 2.83940 0.00296 0.01523 -0.00200 0.01316 2.85256 R11 2.81700 0.00017 -0.00099 -0.00018 -0.00118 2.81583 R12 2.84014 -0.00265 -0.00147 -0.00629 -0.00776 2.83239 R13 2.83461 0.00340 0.01224 0.00548 0.01749 2.85210 R14 2.82870 0.00549 0.01109 0.00386 0.01482 2.84352 R15 2.82072 -0.00098 -0.00097 -0.00356 -0.00439 2.81633 R16 2.81029 0.00085 -0.00281 -0.00197 -0.00478 2.80551 R17 2.79846 -0.00052 0.00402 -0.00547 -0.00130 2.79716 R18 2.07461 0.00385 0.01220 0.00172 0.01392 2.08853 R19 2.08414 0.00330 0.01136 0.00225 0.01361 2.09775 R20 2.84805 0.00668 0.00027 0.00795 0.00840 2.85645 R21 2.07321 0.00380 0.00982 0.00235 0.01217 2.08537 R22 2.07768 0.00429 0.01338 0.00313 0.01651 2.09419 R23 2.06526 0.00368 0.00957 0.00305 0.01262 2.07788 R24 2.06187 0.00403 0.00928 0.00346 0.01273 2.07460 R25 2.07964 0.00368 0.00901 0.00310 0.01211 2.09175 R26 2.06980 0.00223 0.01093 0.00006 0.01099 2.08079 R27 2.06798 0.00325 0.01163 0.00193 0.01356 2.08155 R28 2.07910 0.00432 0.00904 0.00446 0.01350 2.09261 R29 2.06355 0.00476 0.01030 0.00406 0.01436 2.07792 R30 2.07775 0.00286 0.00871 0.00258 0.01129 2.08904 R31 2.92771 0.00334 0.01341 0.00279 0.01589 2.94360 R32 2.07445 0.00357 0.00914 0.00360 0.01275 2.08719 R33 2.06640 0.00374 0.00900 0.00282 0.01182 2.07822 R34 2.06897 0.00316 0.00968 0.00162 0.01130 2.08027 R35 2.08418 0.00376 0.01120 0.00304 0.01425 2.09843 R36 2.90397 0.00321 0.00420 0.00208 0.00623 2.91019 R37 2.07541 0.00216 0.00780 0.00071 0.00851 2.08393 R38 2.06736 0.00463 0.01121 0.00404 0.01525 2.08260 R39 2.08119 0.00338 0.00887 0.00265 0.01152 2.09271 R40 2.06437 0.00348 0.00901 0.00250 0.01151 2.07588 R41 2.06469 0.00416 0.01053 0.00359 0.01412 2.07881 A1 1.62337 0.00095 0.00268 0.00528 0.00704 1.63040 A2 1.60853 -0.00092 -0.00709 -0.00055 -0.00687 1.60166 A3 2.84785 0.00060 0.00528 -0.00240 0.00269 2.85054 A4 1.85892 -0.00056 -0.00540 0.00416 -0.00104 1.85788 A5 2.79580 0.00078 -0.00220 0.00591 0.00385 2.79965 A6 1.57447 -0.00076 -0.00552 0.00353 -0.00100 1.57347 A7 1.91170 -0.00131 0.00483 -0.01331 -0.00860 1.90309 A8 1.38952 0.00114 0.01017 -0.00602 0.00332 1.39284 A9 1.52224 0.00061 0.00066 0.00405 0.00473 1.52697 A10 1.53384 0.00007 0.00103 -0.00457 -0.00358 1.53025 A11 1.86025 -0.00003 0.00153 0.02070 0.01979 1.88004 A12 1.94316 -0.00028 0.00588 -0.00479 -0.00114 1.94202 A13 1.76998 0.00138 0.01643 0.00343 0.01881 1.78878 A14 1.77799 -0.00009 0.01421 -0.01096 0.00236 1.78036 A15 1.95764 -0.00087 -0.02320 -0.00586 -0.02933 1.92831 A16 1.90736 -0.00050 -0.00425 0.00057 -0.00333 1.90403 A17 1.92982 0.00061 0.00581 0.00398 0.00947 1.93930 A18 1.90009 0.00132 0.02320 0.01003 0.03325 1.93334 A19 1.88557 -0.00057 0.00159 -0.01933 -0.01785 1.86773 A20 1.88156 0.00005 -0.00195 0.01132 0.00926 1.89082 A21 1.89509 0.00074 0.00709 0.00101 0.00813 1.90322 A22 1.85020 -0.00095 -0.01561 -0.00349 -0.01907 1.83113 A23 2.01921 0.00053 0.00774 0.00150 0.00904 2.02825 A24 1.85245 -0.00010 -0.00510 0.01071 0.00576 1.85821 A25 1.88144 -0.00151 -0.00361 -0.01914 -0.02249 1.85896 A26 1.95795 0.00128 0.00862 0.01058 0.01912 1.97707 A27 1.90056 -0.00193 -0.00411 0.00883 0.00453 1.90509 A28 1.87771 0.00406 -0.00251 0.01375 0.01175 1.88946 A29 1.88355 -0.00131 0.00511 -0.00387 0.00115 1.88470 A30 1.92127 -0.00156 -0.00401 -0.04091 -0.04483 1.87645 A31 1.90311 -0.00063 0.01620 0.00102 0.01747 1.92058 A32 1.89877 0.00093 -0.02456 0.02232 -0.00397 1.89481 A33 1.88267 0.00050 -0.00342 0.01020 0.00672 1.88939 A34 1.94438 0.00028 0.00492 -0.01131 -0.00707 1.93731 A35 1.91327 0.00046 0.01183 0.01880 0.03094 1.94421 A36 1.90453 0.00271 -0.00909 0.01312 0.00184 1.90637 A37 1.93279 -0.00089 -0.01735 -0.01818 -0.03632 1.89647 A38 1.90272 -0.00170 0.00343 0.01236 0.01505 1.91777 A39 1.95326 -0.00368 -0.00608 -0.03450 -0.04136 1.91190 A40 1.91053 0.00268 0.03109 0.02073 0.05195 1.96248 A41 1.85901 0.00088 0.00004 0.00783 0.00855 1.86756 A42 1.90028 -0.00013 -0.00374 0.00015 -0.00361 1.89667 A43 1.90687 -0.00078 -0.00746 0.00238 -0.00510 1.90177 A44 1.90875 0.00101 0.00389 0.00402 0.00792 1.91667 A45 1.91170 0.00027 0.00420 -0.00294 0.00122 1.91292 A46 1.91445 -0.00034 0.00096 -0.00312 -0.00215 1.91230 A47 1.92162 -0.00003 0.00207 -0.00044 0.00165 1.92326 A48 1.89969 0.00168 0.00518 0.01042 0.01556 1.91524 A49 1.91006 -0.00001 -0.00094 -0.00377 -0.00471 1.90535 A50 1.90756 0.00018 0.00685 -0.00288 0.00392 1.91148 A51 1.89969 -0.00049 -0.00438 -0.00015 -0.00452 1.89517 A52 1.91535 -0.00073 -0.00496 0.00064 -0.00441 1.91095 A53 1.93119 -0.00058 -0.00162 -0.00400 -0.00562 1.92556 A54 1.84732 -0.00048 -0.00320 0.00259 -0.00038 1.84695 A55 1.89997 0.00041 0.00143 0.00055 0.00225 1.90222 A56 2.07013 -0.00026 0.00262 -0.00472 -0.00316 2.06697 A57 1.87291 -0.00045 -0.00299 -0.00264 -0.00571 1.86720 A58 1.85492 0.00125 0.01128 0.00356 0.01520 1.87013 A59 1.90836 -0.00048 -0.00915 0.00080 -0.00807 1.90029 A60 2.04376 -0.00015 -0.00371 -0.00182 -0.00624 2.03753 A61 1.89685 0.00037 0.00682 -0.00457 0.00252 1.89937 A62 1.86982 -0.00085 -0.00257 -0.00572 -0.00810 1.86172 A63 1.92835 -0.00010 -0.00453 0.01302 0.00861 1.93695 A64 1.85037 0.00104 0.00778 0.00044 0.00850 1.85886 A65 1.86556 -0.00037 -0.00402 -0.00195 -0.00610 1.85946 A66 1.87531 -0.00039 0.00087 0.00085 0.00186 1.87716 A67 1.90443 0.00039 0.01010 -0.00844 0.00203 1.90646 A68 1.94871 0.00033 -0.01983 0.01088 -0.00995 1.93876 A69 1.88122 0.00033 0.00226 0.00478 0.00689 1.88811 A70 1.93039 0.00017 0.01179 -0.00708 0.00505 1.93544 A71 1.92192 -0.00080 -0.00420 -0.00118 -0.00522 1.91670 A72 1.99486 0.00180 -0.00498 0.00193 -0.00425 1.99061 A73 1.91195 -0.00053 -0.00424 0.00126 -0.00299 1.90897 A74 1.88352 -0.00120 0.01023 -0.01409 -0.00347 1.88005 A75 1.95673 -0.00147 -0.00384 -0.00739 -0.01100 1.94573 A76 1.84288 0.00148 0.00926 0.02238 0.03201 1.87489 A77 1.86684 -0.00012 -0.00519 -0.00425 -0.00952 1.85731 A78 1.91121 0.00022 0.00029 0.00097 0.00126 1.91247 A79 1.90569 -0.00064 -0.00158 -0.00151 -0.00310 1.90259 A80 1.90410 0.00001 -0.00440 0.00268 -0.00173 1.90237 A81 1.91685 0.00037 0.00208 0.00282 0.00490 1.92175 A82 1.91538 -0.00018 0.00129 -0.00386 -0.00257 1.91281 A83 1.91051 0.00022 0.00228 -0.00109 0.00118 1.91169 D1 0.47440 -0.00178 0.00413 -0.09270 -0.08914 0.38527 D2 -3.00110 -0.00097 0.00061 -0.08532 -0.08513 -3.08624 D3 2.23295 -0.00082 -0.00257 -0.06406 -0.06680 2.16615 D4 -1.46979 -0.00062 -0.00098 -0.08115 -0.08224 -1.55204 D5 0.02429 0.00106 -0.03006 0.11020 0.07992 0.10421 D6 -1.80695 0.00050 -0.01425 0.09193 0.07749 -1.72945 D7 -2.82886 0.00042 -0.03485 0.11095 0.07595 -2.75291 D8 1.92144 0.00060 -0.03397 0.11442 0.08001 2.00144 D9 -1.15634 -0.00059 0.00119 -0.00048 0.00078 -1.15556 D10 3.01800 -0.00135 -0.01004 -0.00971 -0.01970 2.99830 D11 0.94959 -0.00147 -0.00854 -0.02633 -0.03477 0.91482 D12 0.67741 0.00028 -0.01296 0.01871 0.00549 0.68290 D13 -1.43144 -0.00048 -0.02419 0.00949 -0.01499 -1.44643 D14 2.78333 -0.00060 -0.02270 -0.00714 -0.03006 2.75327 D15 1.72719 0.00001 0.00582 0.00036 0.00608 1.73328 D16 -0.38165 -0.00075 -0.00541 -0.00887 -0.01440 -0.39605 D17 -2.45006 -0.00087 -0.00392 -0.02550 -0.02947 -2.47953 D18 -3.01390 -0.00008 0.00630 -0.00478 0.00145 -3.01245 D19 1.16044 -0.00084 -0.00493 -0.01400 -0.01903 1.14141 D20 -0.90797 -0.00096 -0.00343 -0.03063 -0.03410 -0.94208 D21 -2.75834 0.00034 0.00536 0.01182 0.01721 -2.74113 D22 1.54089 0.00058 0.01563 0.00073 0.01633 1.55722 D23 -0.64118 -0.00070 0.01128 -0.01135 0.00029 -0.64089 D24 -0.99269 0.00153 -0.00024 0.04073 0.04060 -0.95209 D25 -2.97665 0.00178 0.01003 0.02965 0.03972 -2.93693 D26 1.12448 0.00049 0.00568 0.01756 0.02368 1.14815 D27 2.44728 0.00082 0.00497 0.03245 0.03742 2.48470 D28 0.46333 0.00106 0.01524 0.02137 0.03653 0.49986 D29 -1.71874 -0.00022 0.01089 0.00928 0.02050 -1.69824 D30 0.91911 0.00025 0.00480 0.02732 0.03207 0.95117 D31 -1.06485 0.00049 0.01506 0.01624 0.03118 -1.03367 D32 3.03627 -0.00079 0.01071 0.00415 0.01514 3.05141 D33 -0.87920 0.00214 0.02459 0.05332 0.07843 -0.80077 D34 -0.55496 0.00051 0.04946 -0.08940 -0.03983 -0.59479 D35 0.83726 -0.00107 -0.03876 0.01884 -0.02036 0.81690 D36 1.21770 -0.00032 -0.06182 -0.01113 -0.07221 1.14549 D37 -3.00339 -0.00100 -0.05862 -0.02214 -0.08018 -3.08357 D38 -0.91742 -0.00027 -0.04898 0.01436 -0.03423 -0.95165 D39 -2.95245 -0.00060 -0.06593 -0.00736 -0.07326 -3.02572 D40 -0.89035 -0.00128 -0.06273 -0.01836 -0.08124 -0.97159 D41 1.19561 -0.00055 -0.05309 0.01813 -0.03529 1.16033 D42 -0.91364 -0.00014 -0.05519 0.00087 -0.05434 -0.96798 D43 1.14846 -0.00082 -0.05199 -0.01013 -0.06232 1.08615 D44 -3.04876 -0.00009 -0.04235 0.02636 -0.01637 -3.06512 D45 0.23413 0.00002 -0.00898 -0.00680 -0.01566 0.21847 D46 2.43354 0.00010 -0.01212 0.00562 -0.00657 2.42697 D47 -1.83972 -0.00059 -0.01473 -0.00191 -0.01662 -1.85634 D48 -1.90942 0.00056 0.00742 -0.00632 0.00161 -1.90781 D49 0.28999 0.00064 0.00428 0.00610 0.01070 0.30069 D50 2.29991 -0.00005 0.00167 -0.00143 0.00065 2.30057 D51 2.33240 0.00050 -0.00557 0.00502 -0.00061 2.33178 D52 -1.75138 0.00058 -0.00872 0.01744 0.00848 -1.74290 D53 0.25854 -0.00011 -0.01133 0.00992 -0.00157 0.25697 D54 3.09635 0.00012 0.00413 -0.01856 -0.01423 3.08212 D55 0.99702 -0.00007 0.00238 -0.02168 -0.01909 0.97793 D56 -1.09028 0.00004 0.00319 -0.02105 -0.01766 -1.10794 D57 -1.03849 -0.00094 -0.01996 -0.03608 -0.05609 -1.09457 D58 -3.13781 -0.00113 -0.02171 -0.03919 -0.06095 3.08442 D59 1.05807 -0.00103 -0.02090 -0.03856 -0.05951 0.99856 D60 1.01230 0.00034 0.00710 -0.02848 -0.02154 0.99076 D61 -1.08703 0.00015 0.00535 -0.03160 -0.02640 -1.11343 D62 3.10886 0.00025 0.00616 -0.03097 -0.02497 3.08389 D63 1.15773 0.00056 0.00974 0.02411 0.03381 1.19154 D64 -0.92943 0.00077 0.01134 0.02619 0.03745 -0.89199 D65 -3.03382 0.00067 0.01098 0.02280 0.03372 -3.00009 D66 3.14021 -0.00024 -0.00745 0.02585 0.01843 -3.12455 D67 1.05304 -0.00004 -0.00586 0.02792 0.02207 1.07511 D68 -1.05134 -0.00014 -0.00621 0.02454 0.01835 -1.03299 D69 -1.04200 0.00041 -0.00199 0.03404 0.03210 -1.00990 D70 -3.12917 0.00062 -0.00040 0.03612 0.03574 -3.09343 D71 1.04963 0.00052 -0.00075 0.03273 0.03202 1.08165 D72 1.58028 -0.00000 -0.01067 -0.03020 -0.04073 1.53955 D73 -2.69449 -0.00057 -0.01510 -0.03167 -0.04647 -2.74096 D74 -0.49883 -0.00108 -0.02446 -0.03389 -0.05824 -0.55708 D75 -0.43291 -0.00036 -0.00914 -0.03463 -0.04383 -0.47674 D76 1.57550 -0.00093 -0.01357 -0.03610 -0.04957 1.52593 D77 -2.51203 -0.00144 -0.02294 -0.03832 -0.06134 -2.57337 D78 -2.48353 0.00083 -0.00636 -0.02376 -0.03052 -2.51405 D79 -0.47512 0.00026 -0.01079 -0.02524 -0.03626 -0.51138 D80 1.72054 -0.00025 -0.02015 -0.02746 -0.04803 1.67251 D81 0.13660 0.00067 -0.03554 -0.02278 -0.05818 0.07841 D82 2.34908 -0.00034 -0.04826 -0.03019 -0.07858 2.27051 D83 -1.90754 -0.00144 -0.05099 -0.04238 -0.09332 -2.00086 D84 2.26108 0.00084 -0.02391 -0.03508 -0.05881 2.20227 D85 -1.80962 -0.00018 -0.03663 -0.04249 -0.07920 -1.88882 D86 0.21694 -0.00127 -0.03936 -0.05468 -0.09394 0.12300 D87 -1.98886 0.00051 -0.02746 -0.02788 -0.05519 -2.04404 D88 0.22363 -0.00051 -0.04018 -0.03529 -0.07558 0.14805 D89 2.25019 -0.00160 -0.04291 -0.04748 -0.09032 2.15987 D90 1.62368 0.00353 -0.06823 0.04327 -0.02496 1.59871 D91 -2.50195 0.00015 -0.09455 -0.00338 -0.09765 -2.59960 D92 -0.46215 -0.00032 -0.10254 0.00302 -0.09954 -0.56169 D93 -2.62238 0.00316 -0.06573 0.05081 -0.01467 -2.63705 D94 -0.46482 -0.00021 -0.09205 0.00416 -0.08736 -0.55218 D95 1.57499 -0.00068 -0.10004 0.01057 -0.08925 1.48574 D96 -0.88497 0.00117 -0.00243 -0.02681 -0.02902 -0.91399 D97 -2.95911 0.00078 0.00035 -0.03059 -0.02997 -2.98908 D98 1.20670 0.00139 -0.00135 -0.02150 -0.02255 1.18415 D99 -2.91837 -0.00190 -0.00007 -0.04568 -0.04605 -2.96442 D100 1.29067 -0.00228 0.00271 -0.04945 -0.04700 1.24368 D101 -0.82670 -0.00167 0.00101 -0.04036 -0.03958 -0.86629 D102 -2.85326 -0.00032 -0.03169 -0.02015 -0.05209 -2.90535 D103 -0.81815 0.00007 -0.02333 -0.01847 -0.04183 -0.85999 D104 1.31036 -0.00047 -0.03471 -0.01859 -0.05347 1.25689 D105 -0.80503 -0.00113 -0.03515 -0.00455 -0.03983 -0.84486 D106 1.23007 -0.00074 -0.02679 -0.00287 -0.02958 1.20049 D107 -2.92460 -0.00128 -0.03817 -0.00299 -0.04121 -2.96581 D108 0.95963 0.00030 0.07618 -0.02117 0.05488 1.01451 D109 -1.18575 0.00200 0.10935 0.01594 0.12496 -1.06079 D110 3.04061 0.00145 0.09327 0.01406 0.10767 -3.13491 D111 -1.16145 0.00146 0.09474 0.02228 0.11709 -1.04437 D112 2.97636 0.00316 0.12791 0.05939 0.18716 -3.11966 D113 0.91953 0.00260 0.11183 0.05751 0.16987 1.08940 D114 3.03925 0.00036 0.08837 0.00448 0.09272 3.13197 D115 0.89388 0.00206 0.12154 0.04159 0.16280 1.05668 D116 -1.16295 0.00150 0.10546 0.03971 0.14551 -1.01744 D117 0.19501 0.00087 0.02628 0.02846 0.05480 0.24981 D118 -1.98872 0.00056 0.02387 0.02473 0.04876 -1.93996 D119 2.27926 0.00047 0.02654 0.02033 0.04689 2.32616 D120 -1.88015 0.00069 0.02005 0.02528 0.04532 -1.83483 D121 2.21929 0.00038 0.01764 0.02155 0.03929 2.25858 D122 0.20410 0.00029 0.02031 0.01715 0.03742 0.24152 D123 2.38663 0.00079 0.02199 0.02609 0.04801 2.43464 D124 0.20289 0.00048 0.01958 0.02236 0.04197 0.24487 D125 -1.81231 0.00038 0.02225 0.01796 0.04011 -1.77220 D126 0.46474 -0.00006 0.02869 0.02943 0.05750 0.52223 D127 -1.72438 0.00043 0.04197 0.03236 0.07405 -1.65033 D128 2.53209 0.00045 0.04464 0.02802 0.07234 2.60443 D129 -1.62260 0.00010 0.03261 0.02595 0.05834 -1.56426 D130 2.47146 0.00060 0.04588 0.02887 0.07490 2.54636 D131 0.44475 0.00062 0.04855 0.02453 0.07319 0.51794 D132 2.58315 0.00009 0.02508 0.02521 0.04995 2.63309 D133 0.39403 0.00059 0.03836 0.02814 0.06650 0.46053 D134 -1.63268 0.00061 0.04103 0.02380 0.06479 -1.56790 Item Value Threshold Converged? Maximum Force 0.007217 0.000450 NO RMS Force 0.001659 0.000300 NO Maximum Displacement 0.193687 0.001800 NO RMS Displacement 0.050195 0.001200 NO Predicted change in Energy=-4.349878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.273887 0.290876 18.682039 2 16 0 3.884399 1.530167 20.050819 3 16 0 3.713762 -1.393091 18.390237 4 16 0 2.404517 0.176585 20.891377 5 16 0 1.825750 -0.875820 19.295267 6 7 0 6.593574 2.124880 18.241269 7 7 0 6.479328 -0.499151 16.845733 8 8 0 6.525474 -0.281118 19.662668 9 7 0 4.404303 1.336211 16.633568 10 6 0 5.831475 3.140429 17.468816 11 1 0 5.021226 3.514836 18.120572 12 1 0 6.491232 3.994464 17.208775 13 6 0 5.269356 2.480851 16.230343 14 1 0 6.096448 2.096604 15.609011 15 1 0 4.691596 3.186293 15.600547 16 6 0 6.790488 -1.950653 17.052678 17 1 0 5.852813 -2.522581 17.000599 18 1 0 7.246353 -2.080125 18.042961 19 1 0 7.483328 -2.302049 16.264174 20 6 0 3.004505 1.809952 16.775711 21 1 0 2.974446 2.686634 17.441266 22 1 0 2.395137 1.008666 17.222849 23 1 0 2.604983 2.087455 15.780916 24 6 0 7.797732 0.233320 16.902213 25 1 0 8.453556 -0.378425 17.538414 26 1 0 8.246638 0.244398 15.892050 27 6 0 7.818072 1.680267 17.478684 28 1 0 8.031829 2.418864 16.685785 29 1 0 8.661523 1.724144 18.183035 30 6 0 4.437422 0.326332 15.551892 31 1 0 3.620687 -0.387616 15.739117 32 1 0 4.244722 0.825883 14.579065 33 6 0 5.797681 -0.394380 15.508356 34 1 0 6.482367 0.078652 14.784797 35 1 0 5.617099 -1.418249 15.142801 36 6 0 7.039467 2.780912 19.502662 37 1 0 7.720648 3.620639 19.263462 38 1 0 7.557539 2.040526 20.127286 39 1 0 6.157940 3.162216 20.038986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.310860 0.000000 3 S 2.314062 3.366317 0.000000 4 S 3.623191 2.174574 3.230124 0.000000 5 S 3.691460 3.255406 2.156673 1.997521 0.000000 6 N 2.302048 3.311764 4.548805 5.326079 5.731252 7 N 2.334363 4.596125 3.291349 5.781689 5.272370 8 O 1.689758 3.225941 3.280441 4.324523 4.751427 9 N 2.458686 3.462012 3.318407 4.844874 4.315861 10 C 3.146867 3.612588 5.087881 5.678233 5.959196 11 H 3.282225 2.992848 5.086249 5.066403 5.555973 12 H 4.167614 4.576632 6.175431 6.696193 7.059734 13 C 3.287373 4.173481 4.700260 5.936512 5.702580 14 H 3.657973 4.994365 5.058695 6.724598 6.376728 15 H 4.268266 4.816559 5.450623 6.502457 6.193931 16 C 3.159011 5.436019 3.400909 6.204634 5.552756 17 H 3.328353 5.440888 2.789692 5.857848 4.918797 18 H 3.149713 5.326203 3.615497 6.053890 5.692237 19 H 4.177435 6.478955 4.422214 7.304036 6.574941 20 C 3.330431 3.402767 3.656395 4.468397 3.866652 21 H 3.544941 2.995864 4.253386 4.304466 4.177068 22 H 3.306306 3.238407 2.978256 3.761721 2.858393 23 H 4.332120 4.492166 4.489115 5.459709 4.662496 24 C 3.088833 5.187457 4.640931 6.708458 6.528512 25 H 3.444726 5.552666 4.921463 6.938390 6.874718 26 H 4.077186 6.162604 5.428561 7.689488 7.352861 27 C 3.138686 4.702361 5.207862 6.573744 6.763245 28 H 4.014924 5.414279 6.006819 7.374379 7.495316 29 H 3.712054 5.132948 5.851532 6.991435 7.397612 30 C 3.240178 4.689925 3.396513 5.715349 4.720048 31 H 3.442994 4.726331 2.836914 5.323830 4.013271 32 H 4.263779 5.528648 4.441936 6.607058 5.566847 33 C 3.288799 5.291361 3.693965 6.388777 5.508967 34 H 4.085824 6.048745 4.778117 7.343620 6.552819 35 H 3.945265 5.981977 3.764195 6.775714 5.649030 36 C 3.160850 3.437919 5.451615 5.494889 6.371620 37 H 4.172771 4.439235 6.477279 6.540096 7.414106 38 H 3.219485 3.709214 5.438906 5.532788 6.484654 39 H 3.296582 2.798699 5.426160 4.871216 5.968813 6 7 8 9 10 6 N 0.000000 7 N 2.974241 0.000000 8 O 2.795325 2.825737 0.000000 9 N 2.828358 2.778362 4.036158 0.000000 10 C 1.486210 3.748932 4.123301 2.447379 0.000000 11 H 2.102100 4.456834 4.364641 2.708908 1.105201 12 H 2.138192 4.508272 4.929845 3.428185 1.110080 13 C 2.433946 3.274622 4.581175 1.490338 1.511567 14 H 2.678940 2.900694 4.719085 2.119262 2.149106 15 H 3.423088 4.281235 5.646846 2.138334 2.189031 16 C 4.249881 1.498834 3.109602 4.083259 5.197306 17 H 4.866917 2.123858 3.544466 4.138015 5.682373 18 H 4.259990 2.126303 2.525775 4.662080 5.439275 19 H 4.929328 2.143984 4.068342 4.780563 5.813807 20 C 3.889531 4.172680 5.010421 1.484611 3.200363 21 H 3.748821 4.773687 5.133419 2.126149 2.892975 22 H 4.462060 4.369937 4.967489 2.119265 4.051337 23 H 4.686534 4.778590 6.004032 2.128130 3.790516 24 C 2.611718 1.509269 3.082758 3.578254 3.555066 25 H 3.196885 2.095699 2.870439 4.489451 4.388905 26 H 3.433316 2.141438 4.178053 4.062689 4.087322 27 C 1.509508 2.634905 3.207433 3.533612 2.465510 28 H 2.138817 3.309178 4.291951 3.786003 2.444453 29 H 2.107224 3.390190 3.282239 4.547006 3.244247 30 C 3.887996 2.554375 4.650531 1.480194 3.679283 31 H 4.627251 3.067388 4.882968 2.094200 4.508496 32 H 4.540511 3.447748 5.680696 2.122942 4.028098 33 C 3.801175 1.504725 4.219101 2.490492 4.042205 34 H 4.018285 2.140402 4.891310 3.052500 4.123359 35 H 4.807055 2.118528 4.748412 3.358617 5.122290 36 C 1.490071 4.258150 3.108990 4.154871 2.392703 37 H 2.133651 4.935479 4.100185 4.809688 2.649590 38 H 2.119765 4.287317 2.582840 4.758679 3.355078 39 H 2.120761 4.868856 3.483281 4.243396 2.590913 11 12 13 14 15 11 H 0.000000 12 H 1.795087 0.000000 13 C 2.168791 2.177461 0.000000 14 H 3.078218 2.513359 1.103532 0.000000 15 H 2.562639 2.545236 1.108196 1.777950 0.000000 16 C 5.843137 5.954690 4.756922 4.352718 5.736048 17 H 6.196473 6.551549 5.095885 4.830398 5.991645 18 H 6.021695 6.177921 5.291182 4.969051 6.342502 19 H 6.583640 6.443804 5.270574 4.658414 6.193228 20 C 2.963518 4.137258 2.424269 3.317149 2.474187 21 H 2.310126 3.759290 2.602939 3.667724 2.566419 22 H 3.739403 5.068844 3.378391 4.181840 3.556352 23 H 3.653715 4.558333 2.730500 3.495707 2.365150 24 C 4.467856 3.993386 3.448985 2.835237 4.479115 25 H 5.222765 4.804325 4.475002 3.924834 5.533072 26 H 5.105424 4.344906 3.739034 2.852033 4.623640 27 C 3.405879 2.681206 2.948770 2.575462 3.945930 28 H 3.510484 2.264834 2.800452 2.238078 3.594975 29 H 4.057369 3.288418 3.986528 3.652935 4.956555 30 C 4.135879 4.518693 2.407148 2.426828 2.871645 31 H 4.781418 5.440822 3.344774 3.509654 3.733480 32 H 4.513945 4.690639 2.552551 2.470711 2.610490 33 C 4.765346 4.757561 3.011204 2.510855 3.748752 34 H 5.006963 4.605359 3.054760 2.213682 3.678280 35 H 5.792885 5.859166 4.062839 3.577894 4.718887 36 C 2.553843 2.652393 3.732479 4.064245 4.572016 37 H 2.933304 2.423416 4.062974 4.279687 4.772919 38 H 3.554346 3.670503 4.540466 4.748973 5.478848 39 H 2.257604 2.968807 3.969836 4.556752 4.674450 16 17 18 19 20 16 C 0.000000 17 H 1.099567 0.000000 18 H 1.097833 1.795617 0.000000 19 H 1.106908 1.802646 1.808174 0.000000 20 C 5.343456 5.189824 5.893378 6.101645 0.000000 21 H 6.018107 5.967839 6.429092 6.826604 1.101108 22 H 5.301475 4.947183 5.809261 6.145696 1.101508 23 H 5.953331 5.769615 6.635352 6.580238 1.107359 24 C 2.409754 3.374519 2.637680 2.633256 5.047455 25 H 2.339579 3.413284 2.146553 2.503070 5.921390 26 H 2.878485 3.823015 3.321204 2.684308 5.541820 27 C 3.797497 4.664197 3.845233 4.176832 4.866356 28 H 4.557216 5.409723 4.764432 4.771335 5.064864 29 H 4.275817 5.227014 4.061378 4.613069 5.830075 30 C 3.601936 3.495481 4.459435 4.085741 2.398356 31 H 3.770433 3.336435 4.617114 4.342894 2.506693 32 H 4.506533 4.434185 5.427085 4.807507 2.707727 33 C 2.406778 2.599820 3.371144 2.655535 3.777181 34 H 3.058807 3.474554 3.982415 2.976275 4.365394 35 H 2.303894 2.174057 3.391678 2.349764 4.462435 36 C 5.334053 5.982934 5.079686 6.043287 4.965878 37 H 6.065645 6.807973 5.849212 6.643063 5.631118 38 H 5.096184 5.788282 4.628284 5.812668 5.658298 39 H 5.954795 6.453047 5.714097 6.772301 4.735159 21 22 23 24 25 21 H 0.000000 22 H 1.788541 0.000000 23 H 1.803408 1.813006 0.000000 24 C 5.438145 5.467358 5.626702 0.000000 25 H 6.278907 6.223186 6.585983 1.099585 0.000000 26 H 6.013368 6.049396 5.936117 1.105471 1.772354 27 C 4.947211 5.470349 5.497683 1.557687 2.155370 28 H 5.120506 5.835186 5.511741 2.208676 2.954600 29 H 5.815450 6.379769 6.525630 2.146904 2.208978 30 C 3.358728 2.725546 2.551830 3.622666 4.535668 31 H 3.572947 2.377611 2.675701 4.380189 5.156954 32 H 3.642553 3.231713 2.392646 4.286261 5.284164 33 C 4.604286 4.060213 4.053038 2.517350 3.342912 34 H 5.115067 4.849172 4.479024 2.497510 3.417149 35 H 5.395983 4.538453 4.665833 3.252441 3.855604 36 C 4.558798 5.468839 5.830689 3.718539 3.979866 37 H 5.169062 6.272764 6.375642 4.129815 4.416498 38 H 5.351346 6.012561 6.589458 3.704698 3.654645 39 H 4.136298 5.169825 5.648874 4.594203 4.904982 26 27 28 29 30 26 H 0.000000 27 C 2.182382 0.000000 28 H 2.324750 1.104494 0.000000 29 H 2.758693 1.099747 1.766609 0.000000 30 C 3.825251 4.120007 4.310936 5.169122 0.000000 31 H 4.671429 4.992020 5.313256 5.986843 1.100832 32 H 4.251751 4.680448 4.617146 5.770927 1.110440 33 C 2.559814 3.502617 3.780489 4.454620 1.540009 34 H 2.089529 3.406802 3.389864 4.359401 2.198086 35 H 3.200038 4.461102 4.789067 5.327868 2.145358 36 C 4.574679 2.431900 3.008432 2.342913 5.329558 37 H 4.800217 2.638175 2.861034 2.376817 5.950443 38 H 4.651683 2.685658 3.494571 2.258095 5.797226 39 H 5.483922 3.392250 3.912543 3.432278 5.580003 31 32 33 34 35 31 H 0.000000 32 H 1.791011 0.000000 33 C 2.189200 2.182729 0.000000 34 H 3.052433 2.368066 1.102766 0.000000 35 H 2.324534 2.690232 1.102066 1.765664 0.000000 36 C 5.990984 5.989537 5.251571 5.465420 6.218077 37 H 6.730289 6.468098 5.824001 5.842725 6.840699 38 H 6.375791 6.575171 5.510026 5.791988 6.369736 39 H 6.125996 6.239359 5.771115 6.100829 6.726500 36 37 38 39 36 C 0.000000 37 H 1.107414 0.000000 38 H 1.098510 1.808190 0.000000 39 H 1.100057 1.803786 1.795790 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 -0.003427 0.144045 -0.576729 2 16 0 1.565854 1.703229 0.091386 3 16 0 1.498726 -1.613536 -0.480146 4 16 0 3.534578 0.890753 -0.347680 5 16 0 3.391948 -0.980634 0.336176 6 7 0 -1.740499 1.545801 -0.013626 7 7 0 -1.781105 -1.368661 -0.605546 8 8 0 -0.354039 0.481212 -2.194960 9 7 0 -0.648027 -0.390275 1.735008 10 6 0 -1.778471 1.762407 1.456224 11 1 0 -0.860164 2.310313 1.735475 12 1 0 -2.653449 2.390129 1.725770 13 6 0 -1.834629 0.415440 2.139863 14 1 0 -2.747880 -0.119402 1.827297 15 1 0 -1.872013 0.502645 3.243989 16 6 0 -1.579816 -2.338584 -1.730373 17 1 0 -0.714281 -2.974901 -1.495856 18 1 0 -1.385422 -1.778193 -2.654175 19 1 0 -2.482100 -2.968815 -1.848439 20 6 0 0.449818 -0.163531 2.708349 21 1 0 0.625850 0.917118 2.825179 22 1 0 1.372268 -0.630420 2.328323 23 1 0 0.172540 -0.600636 3.687277 24 6 0 -2.990211 -0.540401 -0.966017 25 1 0 -3.034621 -0.537085 -2.064701 26 1 0 -3.899688 -1.056637 -0.607662 27 6 0 -3.037177 0.945178 -0.499929 28 1 0 -3.810735 1.092366 0.274573 29 1 0 -3.351142 1.536572 -1.372352 30 6 0 -1.019082 -1.822152 1.789970 31 1 0 -0.089222 -2.408542 1.732198 32 1 0 -1.504210 -2.037111 2.765429 33 6 0 -1.973716 -2.191590 0.639399 34 1 0 -3.028573 -2.134898 0.955873 35 1 0 -1.783187 -3.245092 0.377899 36 6 0 -1.577106 2.884392 -0.647494 37 1 0 -2.454841 3.516730 -0.410646 38 1 0 -1.485970 2.756734 -1.734749 39 1 0 -0.664849 3.357526 -0.254995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4102170 0.2464347 0.2252840 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2432.6500204883 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53323 LenP2D= 107277. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 4.60D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999920 -0.009115 -0.008266 0.002912 Ang= -1.45 deg. ExpMin= 3.30D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 18615243. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 160. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 433 154. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1294. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1600 194. EnCoef did 6 forward-backward iterations Error on total polarization charges = 0.02088 SCF Done: E(RMN15L) = -2255.47683390 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0239 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53323 LenP2D= 107277. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000917944 0.001164122 0.001928734 2 16 0.000636372 -0.002436828 -0.001550684 3 16 0.000297844 0.000185557 0.000053153 4 16 -0.000311803 0.001216561 0.001065343 5 16 0.000492641 -0.001257459 0.000817648 6 7 0.002695074 -0.000112118 0.000416978 7 7 0.001129239 0.000035893 -0.000191176 8 8 -0.000848824 -0.000496064 -0.000234808 9 7 0.001049579 0.002185626 -0.001639873 10 6 -0.000374661 0.001997447 -0.000742908 11 1 0.000335270 -0.000938279 -0.000259287 12 1 -0.000905998 -0.001599575 0.000244162 13 6 -0.002191082 -0.001038800 -0.002240204 14 1 -0.000156147 0.000209821 0.000223395 15 1 0.001526827 -0.000255164 0.001346072 16 6 0.000109100 0.001680437 0.001178482 17 1 0.000889680 0.000033211 -0.000067762 18 1 -0.000195461 -0.000638780 0.000171011 19 1 0.000154189 0.000092883 0.000563952 20 6 -0.000656478 0.000474042 0.001257972 21 1 0.000267962 -0.001336154 -0.000977038 22 1 0.000614736 0.001404352 -0.001121244 23 1 0.000010239 0.000068963 -0.000145426 24 6 -0.000625675 -0.000671870 -0.000551713 25 1 -0.001608362 -0.000292033 0.000918676 26 1 0.000480304 -0.000777015 0.000485138 27 6 -0.002314951 -0.000016956 -0.000485730 28 1 -0.001021319 -0.000019216 0.000187439 29 1 0.000350067 -0.000093398 -0.000623749 30 6 0.000198433 -0.000280172 0.001796986 31 1 0.000935167 0.000572464 0.000783274 32 1 -0.000104839 -0.001291670 0.000098517 33 6 -0.001205819 0.000033054 -0.002734221 34 1 0.000033850 0.001111684 0.001277592 35 1 0.000576074 0.001835715 -0.001357604 36 6 0.000224393 -0.000478970 -0.000036106 37 1 -0.000185945 -0.000462467 0.000311815 38 1 -0.000226682 0.000243430 0.000091290 39 1 0.000844949 -0.000052274 -0.000258096 ------------------------------------------------------------------- Cartesian Forces: Max 0.002734221 RMS 0.000995455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003394294 RMS 0.000761773 Search for a local minimum. Step number 12 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -4.07D-03 DEPred=-4.35D-03 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 7.09D-01 DXNew= 5.0454D+00 2.1282D+00 Trust test= 9.35D-01 RLast= 7.09D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00426 0.00668 0.00688 0.00843 0.01042 Eigenvalues --- 0.01137 0.01254 0.01406 0.01681 0.01992 Eigenvalues --- 0.02212 0.02541 0.02781 0.03314 0.03456 Eigenvalues --- 0.03645 0.04172 0.04318 0.04594 0.04837 Eigenvalues --- 0.05435 0.05586 0.05726 0.05874 0.05963 Eigenvalues --- 0.06015 0.06087 0.06188 0.06260 0.06329 Eigenvalues --- 0.06386 0.06414 0.06830 0.06936 0.07384 Eigenvalues --- 0.07509 0.07547 0.07712 0.08163 0.08356 Eigenvalues --- 0.08437 0.09318 0.09408 0.09433 0.09609 Eigenvalues --- 0.09685 0.09807 0.09947 0.10162 0.10197 Eigenvalues --- 0.11102 0.11286 0.12218 0.12748 0.13335 Eigenvalues --- 0.14185 0.15694 0.15858 0.15982 0.15998 Eigenvalues --- 0.15999 0.16002 0.16004 0.16022 0.16069 Eigenvalues --- 0.16160 0.16272 0.17418 0.18228 0.18330 Eigenvalues --- 0.18904 0.19808 0.21225 0.21967 0.23769 Eigenvalues --- 0.30970 0.32264 0.32866 0.34253 0.34881 Eigenvalues --- 0.36159 0.36596 0.37497 0.37634 0.38878 Eigenvalues --- 0.44246 0.47471 0.49369 0.50249 0.52712 Eigenvalues --- 0.52806 0.53043 0.53261 0.53304 0.53367 Eigenvalues --- 0.53452 0.53479 0.53636 0.53792 0.53886 Eigenvalues --- 0.54035 0.54447 0.54874 0.55011 0.55085 Eigenvalues --- 0.55136 0.55473 0.55608 0.55763 0.55863 Eigenvalues --- 0.75103 RFO step: Lambda=-1.68131936D-03 EMin= 4.26204068D-03 Quartic linear search produced a step of 0.05027. Iteration 1 RMS(Cart)= 0.03049388 RMS(Int)= 0.00055005 Iteration 2 RMS(Cart)= 0.00063070 RMS(Int)= 0.00010348 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00010348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36689 -0.00167 0.00060 -0.00915 -0.00856 4.35833 R2 4.37294 0.00011 -0.00031 -0.00168 -0.00206 4.37088 R3 4.35024 0.00091 0.00018 0.00909 0.00931 4.35955 R4 4.41131 0.00019 0.00055 0.00207 0.00258 4.41389 R5 3.19318 -0.00060 0.00019 -0.00165 -0.00146 3.19171 R6 4.10935 -0.00020 -0.00090 -0.00682 -0.00768 4.10167 R7 4.07552 0.00013 -0.00022 0.00079 0.00056 4.07608 R8 3.77477 0.00016 0.00012 0.00139 0.00157 3.77634 R9 2.80853 0.00130 0.00103 0.00433 0.00543 2.81396 R10 2.85256 -0.00213 0.00066 -0.00453 -0.00382 2.84873 R11 2.81583 -0.00005 -0.00006 -0.00059 -0.00065 2.81517 R12 2.83239 -0.00067 -0.00039 -0.00252 -0.00291 2.82947 R13 2.85210 -0.00339 0.00088 -0.00931 -0.00849 2.84361 R14 2.84352 0.00227 0.00074 0.00659 0.00726 2.85077 R15 2.81633 -0.00247 -0.00022 -0.00671 -0.00692 2.80941 R16 2.80551 -0.00012 -0.00024 -0.00111 -0.00135 2.80416 R17 2.79716 -0.00115 -0.00007 -0.00327 -0.00331 2.79385 R18 2.08853 -0.00072 0.00070 0.00020 0.00090 2.08943 R19 2.09775 -0.00183 0.00068 -0.00197 -0.00128 2.09646 R20 2.85645 0.00016 0.00042 -0.00195 -0.00147 2.85497 R21 2.08537 -0.00031 0.00061 0.00067 0.00129 2.08666 R22 2.09419 -0.00172 0.00083 -0.00119 -0.00036 2.09382 R23 2.07788 -0.00077 0.00063 -0.00037 0.00027 2.07815 R24 2.07460 0.00015 0.00064 0.00138 0.00202 2.07662 R25 2.09175 -0.00034 0.00061 0.00040 0.00101 2.09276 R26 2.08079 -0.00166 0.00055 -0.00172 -0.00117 2.07962 R27 2.08155 -0.00182 0.00068 -0.00102 -0.00033 2.08121 R28 2.09261 0.00014 0.00068 0.00143 0.00211 2.09472 R29 2.07792 -0.00026 0.00072 0.00093 0.00165 2.07957 R30 2.08904 -0.00026 0.00057 0.00061 0.00118 2.09022 R31 2.94360 -0.00121 0.00080 -0.00056 0.00022 2.94382 R32 2.08719 -0.00034 0.00064 0.00056 0.00120 2.08840 R33 2.07822 -0.00014 0.00059 0.00093 0.00153 2.07975 R34 2.08027 -0.00093 0.00057 -0.00079 -0.00022 2.08005 R35 2.09843 -0.00065 0.00072 0.00051 0.00122 2.09965 R36 2.91019 -0.00082 0.00031 -0.00215 -0.00190 2.90830 R37 2.08393 -0.00034 0.00043 -0.00007 0.00036 2.08428 R38 2.08260 -0.00135 0.00077 -0.00101 -0.00025 2.08236 R39 2.09271 -0.00053 0.00058 0.00005 0.00063 2.09334 R40 2.07588 -0.00022 0.00058 0.00067 0.00125 2.07713 R41 2.07881 -0.00082 0.00071 -0.00027 0.00044 2.07925 A1 1.63040 -0.00132 0.00035 -0.00483 -0.00470 1.62570 A2 1.60166 0.00125 -0.00035 0.00509 0.00491 1.60657 A3 2.85054 0.00017 0.00014 -0.00124 -0.00112 2.84943 A4 1.85788 -0.00003 -0.00005 0.00148 0.00143 1.85931 A5 2.79965 0.00104 0.00019 0.00773 0.00792 2.80756 A6 1.57347 0.00163 -0.00005 0.00535 0.00554 1.57900 A7 1.90309 -0.00106 -0.00043 -0.00914 -0.00958 1.89351 A8 1.39284 -0.00121 0.00017 -0.00391 -0.00392 1.38891 A9 1.52697 0.00015 0.00024 0.00134 0.00162 1.52859 A10 1.53025 -0.00010 -0.00018 0.00101 0.00083 1.53109 A11 1.88004 0.00219 0.00099 0.00449 0.00516 1.88520 A12 1.94202 0.00092 -0.00006 0.00794 0.00731 1.94932 A13 1.78878 -0.00090 0.00095 -0.00058 0.00020 1.78899 A14 1.78036 0.00034 0.00012 0.00817 0.00800 1.78836 A15 1.92831 0.00100 -0.00147 -0.00652 -0.00807 1.92024 A16 1.90403 0.00008 -0.00017 -0.00163 -0.00178 1.90225 A17 1.93930 -0.00083 0.00048 0.00191 0.00238 1.94168 A18 1.93334 -0.00107 0.00167 0.00311 0.00476 1.93810 A19 1.86773 0.00055 -0.00090 0.00621 0.00536 1.87309 A20 1.89082 0.00024 0.00047 -0.00283 -0.00237 1.88845 A21 1.90322 -0.00141 0.00041 -0.00350 -0.00317 1.90006 A22 1.83113 0.00064 -0.00096 -0.00442 -0.00545 1.82568 A23 2.02825 0.00072 0.00045 0.00384 0.00419 2.03244 A24 1.85821 -0.00063 0.00029 -0.01098 -0.01068 1.84753 A25 1.85896 0.00165 -0.00113 0.01536 0.01431 1.87327 A26 1.97707 -0.00119 0.00096 -0.00216 -0.00117 1.97590 A27 1.90509 -0.00108 0.00023 0.00174 0.00200 1.90709 A28 1.88946 0.00039 0.00059 -0.00463 -0.00402 1.88544 A29 1.88470 0.00054 0.00006 0.00990 0.01001 1.89471 A30 1.87645 -0.00011 -0.00225 -0.00602 -0.00825 1.86820 A31 1.92058 -0.00048 0.00088 0.00325 0.00427 1.92486 A32 1.89481 0.00065 -0.00020 -0.01014 -0.01072 1.88409 A33 1.88939 0.00039 0.00034 0.00633 0.00662 1.89601 A34 1.93731 0.00040 -0.00036 0.00037 -0.00004 1.93727 A35 1.94421 -0.00084 0.00156 0.00589 0.00752 1.95173 A36 1.90637 -0.00031 0.00009 -0.00908 -0.00926 1.89711 A37 1.89647 0.00042 -0.00183 -0.00214 -0.00409 1.89238 A38 1.91777 0.00053 0.00076 0.01154 0.01233 1.93010 A39 1.91190 -0.00047 -0.00208 -0.00664 -0.00887 1.90303 A40 1.96248 -0.00019 0.00261 0.00342 0.00618 1.96865 A41 1.86756 0.00005 0.00043 0.00294 0.00341 1.87096 A42 1.89667 0.00049 -0.00018 0.00288 0.00269 1.89937 A43 1.90177 0.00073 -0.00026 0.00365 0.00339 1.90515 A44 1.91667 -0.00001 0.00040 0.00100 0.00140 1.91807 A45 1.91292 -0.00056 0.00006 -0.00331 -0.00325 1.90966 A46 1.91230 -0.00021 -0.00011 -0.00116 -0.00127 1.91103 A47 1.92326 -0.00042 0.00008 -0.00296 -0.00288 1.92038 A48 1.91524 -0.00038 0.00078 -0.00211 -0.00133 1.91392 A49 1.90535 0.00068 -0.00024 0.00368 0.00344 1.90879 A50 1.91148 -0.00020 0.00020 0.00107 0.00127 1.91275 A51 1.89517 0.00007 -0.00023 -0.00111 -0.00133 1.89383 A52 1.91095 0.00011 -0.00022 -0.00043 -0.00065 1.91029 A53 1.92556 -0.00028 -0.00028 -0.00114 -0.00142 1.92414 A54 1.84695 -0.00058 -0.00002 -0.00653 -0.00643 1.84052 A55 1.90222 -0.00019 0.00011 -0.00051 -0.00026 1.90196 A56 2.06697 -0.00010 -0.00016 -0.00345 -0.00401 2.06296 A57 1.86720 0.00018 -0.00029 0.00210 0.00174 1.86894 A58 1.87013 0.00027 0.00076 0.00399 0.00487 1.87500 A59 1.90029 0.00042 -0.00041 0.00468 0.00437 1.90466 A60 2.03753 0.00023 -0.00031 -0.00036 -0.00091 2.03662 A61 1.89937 -0.00027 0.00013 0.00177 0.00196 1.90133 A62 1.86172 0.00005 -0.00041 -0.00428 -0.00465 1.85707 A63 1.93695 0.00027 0.00043 0.00635 0.00681 1.94376 A64 1.85886 -0.00042 0.00043 -0.00439 -0.00388 1.85499 A65 1.85946 0.00013 -0.00031 0.00031 -0.00002 1.85943 A66 1.87716 0.00023 0.00009 0.00684 0.00704 1.88420 A67 1.90646 -0.00003 0.00010 -0.00124 -0.00096 1.90550 A68 1.93876 0.00018 -0.00050 -0.00601 -0.00710 1.93166 A69 1.88811 0.00010 0.00035 0.00319 0.00348 1.89159 A70 1.93544 0.00032 0.00025 0.00505 0.00553 1.94097 A71 1.91670 -0.00079 -0.00026 -0.00739 -0.00760 1.90910 A72 1.99061 0.00068 -0.00021 -0.00902 -0.00975 1.98086 A73 1.90897 -0.00032 -0.00015 -0.00008 -0.00020 1.90877 A74 1.88005 0.00025 -0.00017 0.00735 0.00741 1.88746 A75 1.94573 -0.00075 -0.00055 -0.00304 -0.00352 1.94221 A76 1.87489 0.00010 0.00161 0.00693 0.00875 1.88365 A77 1.85731 0.00005 -0.00048 -0.00107 -0.00161 1.85570 A78 1.91247 0.00017 0.00006 0.00143 0.00149 1.91396 A79 1.90259 0.00019 -0.00016 0.00085 0.00069 1.90328 A80 1.90237 0.00036 -0.00009 0.00245 0.00236 1.90473 A81 1.92175 -0.00020 0.00025 -0.00108 -0.00084 1.92091 A82 1.91281 -0.00025 -0.00013 -0.00193 -0.00206 1.91075 A83 1.91169 -0.00026 0.00006 -0.00166 -0.00160 1.91009 D1 0.38527 -0.00009 -0.00448 0.03410 0.02955 0.41482 D2 -3.08624 0.00098 -0.00428 0.04221 0.03785 -3.04839 D3 2.16615 0.00134 -0.00336 0.03570 0.03235 2.19850 D4 -1.55204 0.00149 -0.00413 0.04514 0.04102 -1.51102 D5 0.10421 -0.00014 0.00402 -0.04712 -0.04311 0.06110 D6 -1.72945 -0.00097 0.00390 -0.05507 -0.05118 -1.78064 D7 -2.75291 -0.00040 0.00382 -0.04600 -0.04219 -2.79510 D8 2.00144 -0.00087 0.00402 -0.04903 -0.04503 1.95641 D9 -1.15556 -0.00085 0.00004 0.00212 0.00214 -1.15342 D10 2.99830 -0.00022 -0.00099 0.00350 0.00252 3.00083 D11 0.91482 -0.00005 -0.00175 0.00687 0.00513 0.91995 D12 0.68290 -0.00047 0.00028 0.00830 0.00853 0.69142 D13 -1.44643 0.00017 -0.00075 0.00968 0.00891 -1.43752 D14 2.75327 0.00034 -0.00151 0.01305 0.01152 2.76479 D15 1.73328 -0.00070 0.00031 -0.00014 0.00014 1.73341 D16 -0.39605 -0.00007 -0.00072 0.00124 0.00052 -0.39552 D17 -2.47953 0.00010 -0.00148 0.00461 0.00313 -2.47640 D18 -3.01245 -0.00079 0.00007 0.00079 0.00084 -3.01161 D19 1.14141 -0.00015 -0.00096 0.00218 0.00123 1.14263 D20 -0.94208 0.00002 -0.00171 0.00554 0.00383 -0.93824 D21 -2.74113 -0.00062 0.00087 0.00823 0.00912 -2.73201 D22 1.55722 0.00040 0.00082 0.02456 0.02536 1.58257 D23 -0.64089 0.00095 0.00001 0.02829 0.02839 -0.61250 D24 -0.95209 0.00038 0.00204 0.00841 0.01047 -0.94162 D25 -2.93693 0.00140 0.00200 0.02474 0.02671 -2.91022 D26 1.14815 0.00195 0.00119 0.02847 0.02974 1.17789 D27 2.48470 -0.00055 0.00188 0.00034 0.00228 2.48698 D28 0.49986 0.00047 0.00184 0.01667 0.01852 0.51838 D29 -1.69824 0.00102 0.00103 0.02040 0.02155 -1.67669 D30 0.95117 -0.00076 0.00161 -0.00097 0.00065 0.95183 D31 -1.03367 0.00027 0.00157 0.01535 0.01689 -1.01678 D32 3.05141 0.00081 0.00076 0.01908 0.01992 3.07133 D33 -0.80077 0.00081 0.00394 -0.00937 -0.00532 -0.80609 D34 -0.59479 0.00062 -0.00200 0.04767 0.04581 -0.54899 D35 0.81690 -0.00184 -0.00102 -0.02520 -0.02628 0.79062 D36 1.14549 -0.00033 -0.00363 -0.02696 -0.03055 1.11494 D37 -3.08357 -0.00020 -0.00403 -0.02109 -0.02507 -3.10864 D38 -0.95165 -0.00112 -0.00172 -0.01829 -0.02002 -0.97167 D39 -3.02572 -0.00028 -0.00368 -0.03130 -0.03501 -3.06073 D40 -0.97159 -0.00014 -0.00408 -0.02543 -0.02954 -1.00113 D41 1.16033 -0.00106 -0.00177 -0.02262 -0.02449 1.13584 D42 -0.96798 -0.00025 -0.00273 -0.02933 -0.03204 -1.00003 D43 1.08615 -0.00011 -0.00313 -0.02346 -0.02657 1.05958 D44 -3.06512 -0.00103 -0.00082 -0.02066 -0.02152 -3.08664 D45 0.21847 0.00015 -0.00079 -0.01888 -0.01963 0.19884 D46 2.42697 0.00047 -0.00033 -0.00888 -0.00925 2.41773 D47 -1.85634 0.00051 -0.00084 -0.00986 -0.01070 -1.86705 D48 -1.90781 -0.00047 0.00008 -0.01166 -0.01144 -1.91925 D49 0.30069 -0.00015 0.00054 -0.00166 -0.00106 0.29963 D50 2.30057 -0.00010 0.00003 -0.00264 -0.00252 2.29805 D51 2.33178 -0.00068 -0.00003 -0.01925 -0.01922 2.31256 D52 -1.74290 -0.00036 0.00043 -0.00925 -0.00884 -1.75174 D53 0.25697 -0.00031 -0.00008 -0.01022 -0.01030 0.24667 D54 3.08212 -0.00056 -0.00072 -0.01672 -0.01742 3.06470 D55 0.97793 -0.00054 -0.00096 -0.01679 -0.01773 0.96020 D56 -1.10794 -0.00055 -0.00089 -0.01673 -0.01760 -1.12553 D57 -1.09457 0.00052 -0.00282 -0.01966 -0.02249 -1.11706 D58 3.08442 0.00054 -0.00306 -0.01972 -0.02280 3.06162 D59 0.99856 0.00053 -0.00299 -0.01966 -0.02267 0.97589 D60 0.99076 -0.00031 -0.00108 -0.01407 -0.01516 0.97560 D61 -1.11343 -0.00029 -0.00133 -0.01414 -0.01547 -1.12890 D62 3.08389 -0.00029 -0.00125 -0.01408 -0.01534 3.06855 D63 1.19154 0.00064 0.00170 0.02886 0.03054 1.22208 D64 -0.89199 0.00061 0.00188 0.02905 0.03091 -0.86107 D65 -3.00009 0.00068 0.00170 0.02980 0.03147 -2.96862 D66 -3.12455 0.00042 0.00093 0.01666 0.01760 -3.10695 D67 1.07511 0.00039 0.00111 0.01685 0.01797 1.09308 D68 -1.03299 0.00046 0.00092 0.01760 0.01853 -1.01446 D69 -1.00990 -0.00043 0.00161 0.01643 0.01805 -0.99186 D70 -3.09343 -0.00047 0.00180 0.01662 0.01842 -3.07501 D71 1.08165 -0.00039 0.00161 0.01736 0.01898 1.10063 D72 1.53955 -0.00092 -0.00205 -0.03610 -0.03810 1.50145 D73 -2.74096 -0.00110 -0.00234 -0.03723 -0.03948 -2.78044 D74 -0.55708 -0.00076 -0.00293 -0.03394 -0.03685 -0.59393 D75 -0.47674 0.00065 -0.00220 -0.02534 -0.02755 -0.50429 D76 1.52593 0.00047 -0.00249 -0.02647 -0.02892 1.49701 D77 -2.57337 0.00081 -0.00308 -0.02318 -0.02629 -2.59966 D78 -2.51405 -0.00031 -0.00153 -0.03595 -0.03760 -2.55165 D79 -0.51138 -0.00049 -0.00182 -0.03708 -0.03898 -0.55035 D80 1.67251 -0.00015 -0.00241 -0.03379 -0.03635 1.63616 D81 0.07841 0.00080 -0.00292 -0.04194 -0.04484 0.03357 D82 2.27051 0.00006 -0.00395 -0.05283 -0.05689 2.21361 D83 -2.00086 0.00009 -0.00469 -0.05017 -0.05489 -2.05575 D84 2.20227 0.00071 -0.00296 -0.03226 -0.03510 2.16717 D85 -1.88882 -0.00003 -0.00398 -0.04314 -0.04715 -1.93597 D86 0.12300 -0.00000 -0.00472 -0.04048 -0.04515 0.07785 D87 -2.04404 0.00033 -0.00277 -0.03714 -0.03974 -2.08379 D88 0.14805 -0.00041 -0.00380 -0.04803 -0.05179 0.09626 D89 2.15987 -0.00038 -0.00454 -0.04537 -0.04979 2.11008 D90 1.59871 0.00063 -0.00125 -0.02991 -0.03108 1.56763 D91 -2.59960 0.00012 -0.00491 -0.04452 -0.04942 -2.64903 D92 -0.56169 0.00072 -0.00500 -0.03575 -0.04075 -0.60243 D93 -2.63705 0.00089 -0.00074 -0.01975 -0.02029 -2.65734 D94 -0.55218 0.00038 -0.00439 -0.03436 -0.03864 -0.59081 D95 1.48574 0.00098 -0.00449 -0.02559 -0.02996 1.45578 D96 -0.91399 0.00010 -0.00146 -0.00486 -0.00626 -0.92025 D97 -2.98908 -0.00017 -0.00151 -0.00447 -0.00591 -2.99499 D98 1.18415 -0.00012 -0.00113 -0.00602 -0.00709 1.17706 D99 -2.96442 -0.00007 -0.00231 -0.00583 -0.00821 -2.97264 D100 1.24368 -0.00034 -0.00236 -0.00544 -0.00787 1.23581 D101 -0.86629 -0.00029 -0.00199 -0.00699 -0.00905 -0.87533 D102 -2.90535 0.00005 -0.00262 -0.03613 -0.03890 -2.94425 D103 -0.85999 0.00029 -0.00210 -0.02920 -0.03135 -0.89134 D104 1.25689 -0.00061 -0.00269 -0.04312 -0.04593 1.21096 D105 -0.84486 -0.00073 -0.00200 -0.03118 -0.03325 -0.87811 D106 1.20049 -0.00049 -0.00149 -0.02425 -0.02570 1.17479 D107 -2.96581 -0.00139 -0.00207 -0.03817 -0.04028 -3.00609 D108 1.01451 0.00059 0.00276 0.03474 0.03746 1.05197 D109 -1.06079 0.00054 0.00628 0.04672 0.05297 -1.00782 D110 -3.13491 0.00092 0.00541 0.04531 0.05074 -3.08416 D111 -1.04437 0.00009 0.00589 0.04808 0.05398 -0.99039 D112 -3.11966 0.00004 0.00941 0.06006 0.06948 -3.05018 D113 1.08940 0.00042 0.00854 0.05865 0.06726 1.15666 D114 3.13197 -0.00011 0.00466 0.03579 0.04039 -3.11083 D115 1.05668 -0.00016 0.00818 0.04777 0.05589 1.11257 D116 -1.01744 0.00022 0.00731 0.04636 0.05367 -0.96378 D117 0.24981 0.00036 0.00275 0.03759 0.04033 0.29014 D118 -1.93996 0.00030 0.00245 0.02975 0.03224 -1.90772 D119 2.32616 0.00025 0.00236 0.02863 0.03100 2.35716 D120 -1.83483 0.00097 0.00228 0.04527 0.04756 -1.78728 D121 2.25858 0.00091 0.00197 0.03744 0.03947 2.29805 D122 0.24152 0.00086 0.00188 0.03631 0.03822 0.27974 D123 2.43464 0.00041 0.00241 0.03835 0.04070 2.47533 D124 0.24487 0.00035 0.00211 0.03052 0.03261 0.27747 D125 -1.77220 0.00030 0.00202 0.02939 0.03137 -1.74083 D126 0.52223 0.00072 0.00289 0.04985 0.05255 0.57478 D127 -1.65033 0.00123 0.00372 0.05950 0.06316 -1.58716 D128 2.60443 0.00152 0.00364 0.05833 0.06185 2.66627 D129 -1.56426 0.00010 0.00293 0.04187 0.04474 -1.51952 D130 2.54636 0.00060 0.00377 0.05152 0.05535 2.60172 D131 0.51794 0.00090 0.00368 0.05035 0.05404 0.57197 D132 2.63309 0.00028 0.00251 0.03947 0.04184 2.67494 D133 0.46053 0.00078 0.00334 0.04911 0.05246 0.51299 D134 -1.56790 0.00108 0.00326 0.04794 0.05114 -1.51676 Item Value Threshold Converged? Maximum Force 0.003394 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.167724 0.001800 NO RMS Displacement 0.030528 0.001200 NO Predicted change in Energy=-9.651413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.264377 0.290306 18.678364 2 16 0 3.871193 1.521221 20.043298 3 16 0 3.711053 -1.401360 18.403969 4 16 0 2.440322 0.160336 20.944255 5 16 0 1.846311 -0.937951 19.384023 6 7 0 6.588273 2.126650 18.234202 7 7 0 6.472490 -0.494587 16.839875 8 8 0 6.513805 -0.283671 19.659254 9 7 0 4.400269 1.339372 16.625309 10 6 0 5.815277 3.137316 17.460643 11 1 0 4.989070 3.480192 18.110518 12 1 0 6.457885 4.007736 17.215299 13 6 0 5.282525 2.464284 16.217388 14 1 0 6.128871 2.052386 15.640048 15 1 0 4.739865 3.162809 15.550115 16 6 0 6.780295 -1.945274 17.046391 17 1 0 5.847552 -2.521560 16.961293 18 1 0 7.205355 -2.084393 18.050159 19 1 0 7.499632 -2.290957 16.278611 20 6 0 3.008867 1.835070 16.767556 21 1 0 2.993990 2.710191 17.434651 22 1 0 2.383576 1.045349 17.212843 23 1 0 2.613136 2.122434 15.772799 24 6 0 7.793526 0.221482 16.920228 25 1 0 8.418421 -0.390126 17.588400 26 1 0 8.272236 0.205975 15.923212 27 6 0 7.808733 1.678516 17.471204 28 1 0 8.019340 2.409866 16.669900 29 1 0 8.652878 1.733401 18.175215 30 6 0 4.430118 0.322317 15.552695 31 1 0 3.630162 -0.406523 15.753776 32 1 0 4.220015 0.813198 14.578319 33 6 0 5.806357 -0.363900 15.492673 34 1 0 6.484845 0.159795 14.798478 35 1 0 5.663012 -1.376001 15.081132 36 6 0 7.041200 2.782801 19.492616 37 1 0 7.737061 3.610405 19.251869 38 1 0 7.545495 2.037868 20.124228 39 1 0 6.165913 3.182830 20.025989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.306330 0.000000 3 S 2.312972 3.354776 0.000000 4 S 3.623044 2.170512 3.241405 0.000000 5 S 3.699966 3.253047 2.156970 1.998352 0.000000 6 N 2.306976 3.319925 4.555663 5.330692 5.761950 7 N 2.335731 4.592619 3.300631 5.790790 5.298188 8 O 1.688983 3.223123 3.268086 4.294372 4.721158 9 N 2.462166 3.463473 3.339201 4.887210 4.395385 10 C 3.145124 3.614048 5.090894 5.691071 6.004989 11 H 3.251710 2.970329 5.054601 5.054465 5.569446 12 H 4.169449 4.568514 6.181937 6.696896 7.101394 13 C 3.283735 4.185549 4.711036 5.977422 5.780168 14 H 3.617132 4.976732 5.041177 6.732003 6.426491 15 H 4.279291 4.861903 5.480381 6.587829 6.315674 16 C 3.155814 5.427791 3.399868 6.201799 5.551884 17 H 3.345896 5.454249 2.810834 5.887765 4.938357 18 H 3.130692 5.299972 3.577969 6.010004 5.640291 19 H 4.173500 6.470792 4.434170 7.305731 6.590467 20 C 3.335388 3.401852 3.693967 4.535725 3.985861 21 H 3.543631 2.998028 4.284694 4.373285 4.292569 22 H 3.319166 3.232791 3.027766 3.835350 2.989340 23 H 4.339134 4.492364 4.532726 5.533865 4.795302 24 C 3.080970 5.179536 4.636991 6.697263 6.540944 25 H 3.405731 5.509724 4.883345 6.877677 6.834984 26 H 4.079852 6.170427 5.435262 7.695726 7.387713 27 C 3.139763 4.705808 5.210246 6.571666 6.786402 28 H 4.014509 5.420021 6.007809 7.379427 7.528654 29 H 3.717206 5.138022 5.856678 6.981258 7.411254 30 C 3.235247 4.681376 3.408502 5.749300 4.789928 31 H 3.421907 4.708959 2.831920 5.355196 4.079612 32 H 4.263154 5.521682 4.449596 6.642190 5.638775 33 C 3.297022 5.292139 3.733935 6.428435 5.581586 34 H 4.069409 6.016045 4.809438 7.357225 6.614248 35 H 3.984416 6.018937 3.853833 6.864567 5.768359 36 C 3.167434 3.455978 5.457310 5.491144 6.390827 37 H 4.179250 4.464973 6.484247 6.543897 7.443517 38 H 3.216830 3.711330 5.430518 5.500942 6.471793 39 H 3.315955 2.833194 5.447209 4.884538 6.004325 6 7 8 9 10 6 N 0.000000 7 N 2.971269 0.000000 8 O 2.801065 2.827559 0.000000 9 N 2.827668 2.775527 4.038085 0.000000 10 C 1.489081 3.742726 4.126134 2.435700 0.000000 11 H 2.098768 4.428763 4.346270 2.671262 1.105677 12 H 2.143280 4.517972 4.938848 3.420824 1.109401 13 C 2.426214 3.249373 4.573155 1.486675 1.510788 14 H 2.635564 2.836323 4.664692 2.113574 2.142424 15 H 3.419731 4.247590 5.648903 2.143896 2.192550 16 C 4.245978 1.497293 3.107893 4.078080 5.189950 17 H 4.875943 2.124597 3.568058 4.136945 5.680957 18 H 4.259994 2.128230 2.511978 4.649826 5.435632 19 H 4.916316 2.144058 4.053370 4.785974 5.805204 20 C 3.879203 4.174832 5.013539 1.483897 3.170513 21 H 3.728093 4.767004 5.128466 2.124100 2.853555 22 H 4.460030 4.385172 4.980965 2.121013 4.026699 23 H 4.675493 4.783521 6.009084 2.129273 3.759323 24 C 2.609373 1.504775 3.065148 3.584809 3.564773 25 H 3.178154 2.087546 2.815552 4.479314 4.385832 26 H 3.444619 2.137790 4.158107 4.095078 4.122269 27 C 1.507485 2.628022 3.211632 3.528198 2.470237 28 H 2.138973 3.295069 4.296279 3.774337 2.452009 29 H 2.102550 3.391335 3.293415 4.543363 3.245545 30 C 3.886352 2.548618 4.644653 1.478443 3.671941 31 H 4.617348 3.044043 4.856259 2.097805 4.499658 32 H 4.549647 3.449433 5.681593 2.121207 4.031647 33 C 3.785526 1.508564 4.226975 2.482153 4.016403 34 H 3.960229 2.143751 4.881050 3.012337 4.049824 35 H 4.802762 2.127281 4.782911 3.369311 5.104438 36 C 1.489725 4.254614 3.115953 4.156856 2.399475 37 H 2.134687 4.926237 4.101968 4.815661 2.669374 38 H 2.120461 4.283882 2.582659 4.756341 3.361120 39 H 2.122359 4.875316 3.503163 4.252113 2.589598 11 12 13 14 15 11 H 0.000000 12 H 1.799205 0.000000 13 C 2.168439 2.181637 0.000000 14 H 3.072621 2.532402 1.104212 0.000000 15 H 2.592007 2.537387 1.108003 1.780580 0.000000 16 C 5.811758 5.964127 4.730197 4.287591 5.700413 17 H 6.170797 6.562677 5.072602 4.769257 5.960742 18 H 5.990006 6.194331 5.267522 4.907178 6.313636 19 H 6.554767 6.452608 5.247059 4.599062 6.155533 20 C 2.903649 4.100814 2.422419 3.324594 2.498281 21 H 2.242776 3.705444 2.603765 3.671620 2.608529 22 H 3.677347 5.037434 3.377605 4.185098 3.577765 23 H 3.599097 4.518546 2.727665 3.518938 2.378012 24 C 4.461049 4.025758 3.439371 2.786062 4.455722 25 H 5.197347 4.829503 4.456588 3.873496 5.505427 26 H 5.126792 4.406217 3.758307 2.843137 4.621657 27 C 3.406649 2.704726 2.927663 2.512935 3.913011 28 H 3.521862 2.299737 2.774506 2.182259 3.546237 29 H 4.059427 3.303336 3.965672 3.591578 4.924025 30 C 4.102080 4.523097 2.399257 2.426217 2.857332 31 H 4.744199 5.442220 3.344664 3.507523 3.743401 32 H 4.492297 4.708163 2.557648 2.511292 2.595247 33 C 4.722088 4.743746 2.966182 2.442165 3.684885 34 H 4.922600 4.544051 2.961343 2.101632 3.553591 35 H 5.763158 5.845606 4.022889 3.504746 4.655421 36 C 2.570561 2.650829 3.731153 4.025932 4.580814 37 H 2.978438 2.437577 4.067728 4.249582 4.783984 38 H 3.559584 3.677655 4.535004 4.702648 5.482660 39 H 2.267689 2.943756 3.975189 4.529432 4.697602 16 17 18 19 20 16 C 0.000000 17 H 1.099708 0.000000 18 H 1.098899 1.794540 0.000000 19 H 1.107443 1.802388 1.807664 0.000000 20 C 5.347188 5.203450 5.883687 6.118018 0.000000 21 H 6.013336 5.978135 6.411122 6.829987 1.100488 22 H 5.320026 4.978479 5.809126 6.178816 1.101331 23 H 5.960998 5.782789 6.631157 6.603917 1.108478 24 C 2.395284 3.363448 2.634341 2.609673 5.051726 25 H 2.322868 3.397888 2.134313 2.484528 5.906653 26 H 2.848735 3.794227 3.302715 2.637782 5.574040 27 C 3.790779 4.663355 3.854704 4.156265 4.853693 28 H 4.543591 5.396345 4.771378 4.745623 5.044280 29 H 4.279423 5.239099 4.084913 4.595927 5.817791 30 C 3.591161 3.475760 4.442018 4.096105 2.405049 31 H 3.736569 3.293676 4.568439 4.335821 2.537419 32 H 4.500620 4.409995 5.418668 4.825211 2.702565 33 C 2.421434 2.610372 3.384971 2.682989 3.779781 34 H 3.093820 3.503367 4.016086 3.037560 4.332002 35 H 2.331231 2.209382 3.419907 2.375769 4.494384 36 C 5.329801 5.997386 5.079095 6.023538 4.958211 37 H 6.053520 6.813074 5.844446 6.612315 5.628449 38 H 5.091565 5.803064 4.627148 5.790475 5.647067 39 H 5.962627 6.483347 5.720838 6.766387 4.732947 21 22 23 24 25 21 H 0.000000 22 H 1.787037 0.000000 23 H 1.803403 1.812881 0.000000 24 C 5.430824 5.480141 5.636191 0.000000 25 H 6.249804 6.214579 6.581086 1.100460 0.000000 26 H 6.034520 6.086380 5.976692 1.106094 1.774700 27 C 4.924169 5.468087 5.484147 1.557805 2.159800 28 H 5.092070 5.823961 5.487663 2.214200 2.973695 29 H 5.790126 6.379947 6.511638 2.144616 2.215556 30 C 3.362464 2.732618 2.567156 3.632194 4.534119 31 H 3.597772 2.406405 2.725863 4.369051 5.127723 32 H 3.641477 3.219801 2.392267 4.313311 5.304262 33 C 4.596817 4.081715 4.056721 2.515835 3.348975 34 H 5.063596 4.840845 4.448751 2.493646 3.438719 35 H 5.418459 4.600199 4.692461 3.236250 3.853650 36 C 4.540969 5.468964 5.820727 3.707227 3.948448 37 H 5.158429 6.276698 6.369661 4.113945 4.385844 38 H 5.329357 6.008883 6.578013 3.691395 3.617676 39 H 4.123047 5.175779 5.642366 4.589604 4.876643 26 27 28 29 30 26 H 0.000000 27 C 2.186205 0.000000 28 H 2.340649 1.105132 0.000000 29 H 2.747624 1.100557 1.767752 0.000000 30 C 3.861696 4.115215 4.299828 5.167250 0.000000 31 H 4.685373 4.975681 5.294923 5.972464 1.100714 32 H 4.312535 4.690038 4.621572 5.782276 1.111087 33 C 2.567232 3.477866 3.738573 4.438173 1.539004 34 H 2.112327 3.347037 3.304499 4.310331 2.194804 35 H 3.165406 4.432453 4.733841 5.308581 2.150973 36 C 4.571228 2.427891 3.010575 2.331156 5.328668 37 H 4.791296 2.628326 2.861388 2.349691 5.952418 38 H 4.640315 2.690161 3.506465 2.262222 5.792030 39 H 5.489176 3.389505 3.911010 3.422163 5.586222 31 32 33 34 35 31 H 0.000000 32 H 1.793696 0.000000 33 C 2.192218 2.176714 0.000000 34 H 3.063092 2.367459 1.102955 0.000000 35 H 2.350493 2.669766 1.101936 1.764645 0.000000 36 C 5.982131 5.999061 5.236994 5.405980 6.217413 37 H 6.725994 6.483522 5.801230 5.771260 6.823560 38 H 6.356551 6.581470 5.499490 5.745933 6.374250 39 H 6.129054 6.251303 5.767107 6.047093 6.744439 36 37 38 39 36 C 0.000000 37 H 1.107749 0.000000 38 H 1.099169 1.808474 0.000000 39 H 1.100290 1.802939 1.795504 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 0.008206 0.134321 -0.562746 2 16 0 1.572275 1.685399 0.120631 3 16 0 1.507879 -1.622093 -0.436926 4 16 0 3.542501 0.899307 -0.339142 5 16 0 3.422676 -0.982470 0.322649 6 7 0 -1.740530 1.548164 -0.047857 7 7 0 -1.778545 -1.369340 -0.609250 8 8 0 -0.306438 0.454411 -2.190998 9 7 0 -0.692178 -0.373086 1.742523 10 6 0 -1.797818 1.773555 1.422952 11 1 0 -0.863937 2.292423 1.707844 12 1 0 -2.657960 2.425787 1.678917 13 6 0 -1.895230 0.425081 2.097199 14 1 0 -2.788285 -0.102939 1.719136 15 1 0 -2.001345 0.501909 3.197429 16 6 0 -1.556061 -2.351484 -1.717301 17 1 0 -0.718771 -3.010289 -1.444759 18 1 0 -1.306878 -1.805953 -2.638107 19 1 0 -2.469140 -2.958870 -1.871571 20 6 0 0.374812 -0.121295 2.742564 21 1 0 0.541477 0.962005 2.841353 22 1 0 1.311844 -0.589619 2.402604 23 1 0 0.071055 -0.538999 3.723369 24 6 0 -2.962145 -0.539345 -1.027037 25 1 0 -2.942303 -0.533258 -2.127301 26 1 0 -3.890468 -1.057433 -0.721675 27 6 0 -3.025527 0.943321 -0.553285 28 1 0 -3.814233 1.089815 0.206845 29 1 0 -3.323299 1.535525 -1.431836 30 6 0 -1.060030 -1.803996 1.797047 31 1 0 -0.133407 -2.395099 1.737565 32 1 0 -1.550186 -2.017986 2.770942 33 6 0 -2.023061 -2.161538 0.651068 34 1 0 -3.075026 -2.041622 0.960095 35 1 0 -1.889072 -3.229807 0.416308 36 6 0 -1.566985 2.879164 -0.694081 37 1 0 -2.456603 3.508686 -0.495610 38 1 0 -1.438648 2.738381 -1.776616 39 1 0 -0.672232 3.367342 -0.279669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4114964 0.2450372 0.2243764 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2431.1835894360 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53307 LenP2D= 107236. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 4.44D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999971 0.004397 0.006235 0.000823 Ang= 0.88 deg. ExpMin= 3.30D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 18780012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1610 199. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 819 612. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.02086 SCF Done: E(RMN15L) = -2255.47772355 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0239 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53307 LenP2D= 107236. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.001960231 -0.000087931 0.001166510 2 16 0.001284160 -0.000663837 -0.000058872 3 16 0.001309706 0.000416822 0.000901893 4 16 0.000125579 0.000429097 0.000494979 5 16 -0.000610333 0.000046101 -0.000769278 6 7 0.001666984 0.000234716 0.000910971 7 7 0.000546619 -0.000453238 -0.000912296 8 8 0.000091833 0.000131661 -0.000203974 9 7 0.000299649 0.001162538 -0.000979249 10 6 0.000884043 0.000614445 0.000756401 11 1 0.001017130 0.000150359 -0.000794473 12 1 -0.000412979 -0.001640451 0.000165896 13 6 -0.000759223 0.000044740 -0.001617937 14 1 -0.001941619 0.002175069 0.000102612 15 1 0.000454350 -0.000589404 0.001583418 16 6 -0.001344609 -0.000233043 -0.000113099 17 1 0.000599254 0.000153454 -0.000252400 18 1 -0.000590311 -0.000092397 -0.000515573 19 1 -0.000194110 0.000254155 0.000518106 20 6 -0.000904603 0.000314601 -0.000192143 21 1 -0.000070322 -0.001233431 -0.000969923 22 1 0.000379079 0.000138938 -0.000719384 23 1 0.000252838 -0.000226817 0.000395513 24 6 0.000280424 0.000646998 -0.000057603 25 1 -0.001334850 0.000982539 0.000614585 26 1 0.000732493 -0.000390248 0.000770433 27 6 -0.000263030 -0.000173975 -0.000320197 28 1 -0.000957401 -0.000464859 0.000431939 29 1 0.000526505 -0.000110366 -0.001470874 30 6 0.000721475 -0.000655411 0.000157058 31 1 0.000814252 0.000648093 0.000882299 32 1 -0.000407269 -0.001595638 0.000163963 33 6 -0.000260221 -0.000967632 -0.000900038 34 1 0.000008563 0.000295659 0.001556579 35 1 0.000465247 0.001327701 -0.000694340 36 6 -0.000253796 -0.000110898 0.000399088 37 1 -0.000446607 -0.000594586 0.000227193 38 1 -0.000301495 0.000414168 -0.000263422 39 1 0.000552827 -0.000297693 -0.000394359 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175069 RMS 0.000776893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002465872 RMS 0.000584911 Search for a local minimum. Step number 13 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -8.90D-04 DEPred=-9.65D-04 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 5.0454D+00 1.1731D+00 Trust test= 9.22D-01 RLast= 3.91D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00420 0.00667 0.00679 0.00826 0.00870 Eigenvalues --- 0.01116 0.01342 0.01501 0.01654 0.02066 Eigenvalues --- 0.02234 0.02608 0.02679 0.03316 0.03411 Eigenvalues --- 0.03576 0.04214 0.04309 0.04569 0.04862 Eigenvalues --- 0.05419 0.05602 0.05767 0.05883 0.05988 Eigenvalues --- 0.06049 0.06072 0.06171 0.06237 0.06324 Eigenvalues --- 0.06361 0.06523 0.06903 0.06960 0.07330 Eigenvalues --- 0.07531 0.07562 0.07873 0.08106 0.08347 Eigenvalues --- 0.08465 0.09244 0.09263 0.09439 0.09558 Eigenvalues --- 0.09709 0.09874 0.09916 0.10212 0.10314 Eigenvalues --- 0.11140 0.11333 0.12283 0.13051 0.13260 Eigenvalues --- 0.14371 0.15719 0.15770 0.15975 0.15993 Eigenvalues --- 0.15999 0.16000 0.16004 0.16029 0.16073 Eigenvalues --- 0.16164 0.16309 0.17257 0.18320 0.18653 Eigenvalues --- 0.19095 0.20837 0.21241 0.21987 0.23748 Eigenvalues --- 0.31035 0.31134 0.33088 0.34070 0.34878 Eigenvalues --- 0.35996 0.36592 0.37408 0.37769 0.38864 Eigenvalues --- 0.44298 0.47654 0.49443 0.50080 0.52604 Eigenvalues --- 0.52794 0.52980 0.53204 0.53265 0.53376 Eigenvalues --- 0.53468 0.53545 0.53727 0.53757 0.53891 Eigenvalues --- 0.54045 0.54451 0.54841 0.54945 0.55084 Eigenvalues --- 0.55145 0.55500 0.55616 0.55805 0.55897 Eigenvalues --- 0.72835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-1.58788253D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.75436 -0.75436 Iteration 1 RMS(Cart)= 0.04217394 RMS(Int)= 0.00079094 Iteration 2 RMS(Cart)= 0.00104260 RMS(Int)= 0.00021515 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00021515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35833 -0.00103 -0.00646 -0.00993 -0.01633 4.34200 R2 4.37088 -0.00109 -0.00155 -0.00935 -0.01090 4.35999 R3 4.35955 -0.00029 0.00703 -0.00197 0.00514 4.36469 R4 4.41389 0.00091 0.00195 0.01076 0.01237 4.42626 R5 3.19171 -0.00010 -0.00110 -0.00055 -0.00165 3.19006 R6 4.10167 -0.00016 -0.00579 0.00056 -0.00521 4.09646 R7 4.07608 0.00034 0.00042 0.00213 0.00251 4.07859 R8 3.77634 0.00053 0.00118 0.00224 0.00339 3.77972 R9 2.81396 0.00063 0.00409 0.00509 0.00934 2.82329 R10 2.84873 -0.00048 -0.00288 0.00067 -0.00210 2.84664 R11 2.81517 -0.00042 -0.00049 -0.00107 -0.00156 2.81361 R12 2.82947 -0.00044 -0.00220 -0.00284 -0.00504 2.82443 R13 2.84361 -0.00000 -0.00641 -0.00392 -0.01042 2.83319 R14 2.85077 -0.00019 0.00547 -0.00092 0.00425 2.85502 R15 2.80941 0.00030 -0.00522 0.00138 -0.00388 2.80552 R16 2.80416 -0.00016 -0.00102 -0.00070 -0.00172 2.80244 R17 2.79385 -0.00039 -0.00250 0.00145 -0.00078 2.79307 R18 2.08943 -0.00118 0.00068 -0.00144 -0.00077 2.08866 R19 2.09646 -0.00156 -0.00097 -0.00343 -0.00440 2.09206 R20 2.85497 0.00113 -0.00111 0.00693 0.00612 2.86109 R21 2.08666 -0.00235 0.00097 -0.00339 -0.00242 2.08424 R22 2.09382 -0.00155 -0.00028 -0.00311 -0.00339 2.09044 R23 2.07815 -0.00057 0.00020 -0.00044 -0.00024 2.07791 R24 2.07662 -0.00069 0.00152 -0.00008 0.00144 2.07806 R25 2.09276 -0.00057 0.00076 -0.00016 0.00060 2.09337 R26 2.07962 -0.00157 -0.00088 -0.00279 -0.00367 2.07595 R27 2.08121 -0.00061 -0.00025 -0.00106 -0.00131 2.07990 R28 2.09472 -0.00050 0.00159 0.00028 0.00187 2.09659 R29 2.07957 -0.00093 0.00125 -0.00046 0.00079 2.08036 R30 2.09022 -0.00037 0.00089 -0.00027 0.00062 2.09084 R31 2.94382 -0.00118 0.00017 -0.00331 -0.00312 2.94070 R32 2.08840 -0.00081 0.00091 -0.00090 0.00001 2.08841 R33 2.07975 -0.00054 0.00115 0.00006 0.00121 2.08097 R34 2.08005 -0.00086 -0.00017 -0.00108 -0.00124 2.07880 R35 2.09965 -0.00077 0.00092 -0.00093 -0.00001 2.09964 R36 2.90830 -0.00112 -0.00143 -0.00311 -0.00455 2.90375 R37 2.08428 -0.00083 0.00027 -0.00107 -0.00080 2.08348 R38 2.08236 -0.00102 -0.00019 -0.00139 -0.00158 2.08078 R39 2.09334 -0.00078 0.00048 -0.00078 -0.00031 2.09304 R40 2.07713 -0.00057 0.00094 -0.00020 0.00074 2.07787 R41 2.07925 -0.00074 0.00033 -0.00068 -0.00035 2.07890 A1 1.62570 -0.00000 -0.00355 0.00369 -0.00025 1.62546 A2 1.60657 0.00007 0.00371 -0.00253 0.00148 1.60805 A3 2.84943 0.00018 -0.00084 0.00201 0.00089 2.85032 A4 1.85931 -0.00015 0.00108 -0.00334 -0.00222 1.85709 A5 2.80756 0.00004 0.00597 0.00413 0.00990 2.81746 A6 1.57900 0.00011 0.00418 0.00638 0.01096 1.58996 A7 1.89351 -0.00012 -0.00723 -0.00439 -0.01158 1.88193 A8 1.38891 -0.00010 -0.00296 -0.00470 -0.00809 1.38082 A9 1.52859 0.00007 0.00122 0.00018 0.00158 1.53016 A10 1.53109 -0.00006 0.00063 -0.00331 -0.00257 1.52852 A11 1.88520 0.00045 0.00389 0.00985 0.01365 1.89885 A12 1.94932 0.00012 0.00551 -0.00014 0.00502 1.95435 A13 1.78899 -0.00035 0.00015 0.00269 0.00245 1.79143 A14 1.78836 -0.00022 0.00604 0.00296 0.00852 1.79687 A15 1.92024 -0.00027 -0.00608 -0.00733 -0.01359 1.90665 A16 1.90225 0.00019 -0.00134 0.00255 0.00124 1.90350 A17 1.94168 -0.00039 0.00180 -0.00764 -0.00590 1.93577 A18 1.93810 0.00002 0.00359 0.01845 0.02198 1.96008 A19 1.87309 0.00030 0.00405 -0.00430 -0.00021 1.87288 A20 1.88845 0.00015 -0.00179 -0.00155 -0.00332 1.88514 A21 1.90006 -0.00048 -0.00239 -0.00299 -0.00536 1.89470 A22 1.82568 -0.00074 -0.00411 -0.00393 -0.00823 1.81745 A23 2.03244 0.00148 0.00316 0.00862 0.01142 2.04386 A24 1.84753 0.00110 -0.00806 0.00814 0.00011 1.84764 A25 1.87327 -0.00073 0.01080 -0.00203 0.00897 1.88224 A26 1.97590 -0.00062 -0.00088 -0.00754 -0.00828 1.96762 A27 1.90709 0.00019 0.00151 0.00033 0.00197 1.90906 A28 1.88544 0.00145 -0.00304 0.01290 0.01000 1.89544 A29 1.89471 -0.00125 0.00755 -0.01302 -0.00546 1.88925 A30 1.86820 -0.00036 -0.00622 -0.01057 -0.01676 1.85144 A31 1.92486 -0.00006 0.00322 0.00019 0.00369 1.92855 A32 1.88409 0.00058 -0.00808 0.01897 0.01027 1.89436 A33 1.89601 0.00012 0.00499 -0.00125 0.00366 1.89967 A34 1.93727 0.00033 -0.00003 -0.00364 -0.00343 1.93384 A35 1.95173 -0.00059 0.00568 -0.00396 0.00168 1.95341 A36 1.89711 0.00142 -0.00699 0.01902 0.01184 1.90895 A37 1.89238 0.00002 -0.00309 0.00025 -0.00295 1.88943 A38 1.93010 -0.00034 0.00930 0.00019 0.00964 1.93974 A39 1.90303 -0.00146 -0.00669 -0.00470 -0.01157 1.89147 A40 1.96865 0.00032 0.00466 -0.00995 -0.00522 1.96343 A41 1.87096 -0.00003 0.00257 -0.00505 -0.00254 1.86842 A42 1.89937 0.00016 0.00203 0.00153 0.00356 1.90292 A43 1.90515 0.00019 0.00256 0.00099 0.00354 1.90870 A44 1.91807 -0.00010 0.00106 0.00034 0.00139 1.91946 A45 1.90966 -0.00015 -0.00245 -0.00101 -0.00348 1.90619 A46 1.91103 -0.00008 -0.00096 -0.00126 -0.00223 1.90880 A47 1.92038 -0.00002 -0.00218 -0.00057 -0.00275 1.91763 A48 1.91392 0.00034 -0.00100 0.00118 0.00018 1.91409 A49 1.90879 -0.00030 0.00259 -0.00192 0.00067 1.90946 A50 1.91275 -0.00025 0.00096 -0.00039 0.00056 1.91331 A51 1.89383 0.00025 -0.00101 0.00300 0.00199 1.89583 A52 1.91029 0.00004 -0.00049 0.00102 0.00053 1.91083 A53 1.92414 -0.00006 -0.00107 -0.00284 -0.00392 1.92022 A54 1.84052 0.00020 -0.00485 0.00251 -0.00208 1.83844 A55 1.90196 -0.00033 -0.00020 0.00029 0.00055 1.90251 A56 2.06296 0.00066 -0.00302 -0.00553 -0.00971 2.05326 A57 1.86894 0.00022 0.00131 0.00216 0.00328 1.87222 A58 1.87500 -0.00073 0.00367 -0.00173 0.00228 1.87728 A59 1.90466 -0.00004 0.00330 0.00291 0.00647 1.91113 A60 2.03662 -0.00016 -0.00069 -0.00104 -0.00252 2.03409 A61 1.90133 0.00007 0.00148 0.00573 0.00736 1.90869 A62 1.85707 0.00049 -0.00350 0.00113 -0.00218 1.85489 A63 1.94376 0.00018 0.00513 0.00352 0.00879 1.95255 A64 1.85499 -0.00049 -0.00292 -0.00823 -0.01091 1.84408 A65 1.85943 -0.00009 -0.00002 -0.00188 -0.00196 1.85748 A66 1.88420 -0.00029 0.00531 -0.00394 0.00141 1.88561 A67 1.90550 0.00054 -0.00072 0.00575 0.00548 1.91098 A68 1.93166 0.00004 -0.00535 0.00850 0.00228 1.93394 A69 1.89159 -0.00006 0.00262 -0.00212 0.00037 1.89196 A70 1.94097 -0.00028 0.00417 -0.00677 -0.00217 1.93880 A71 1.90910 0.00006 -0.00573 -0.00143 -0.00715 1.90195 A72 1.98086 0.00020 -0.00736 -0.00205 -0.01050 1.97035 A73 1.90877 -0.00058 -0.00015 -0.00233 -0.00244 1.90633 A74 1.88746 0.00026 0.00559 0.00234 0.00851 1.89597 A75 1.94221 0.00043 -0.00266 0.00207 -0.00041 1.94180 A76 1.88365 -0.00034 0.00660 0.00103 0.00805 1.89170 A77 1.85570 0.00003 -0.00122 -0.00091 -0.00228 1.85342 A78 1.91396 0.00011 0.00112 0.00140 0.00252 1.91648 A79 1.90328 0.00008 0.00052 -0.00021 0.00031 1.90359 A80 1.90473 -0.00012 0.00178 -0.00088 0.00089 1.90562 A81 1.92091 -0.00006 -0.00063 0.00012 -0.00052 1.92040 A82 1.91075 0.00001 -0.00155 -0.00009 -0.00165 1.90910 A83 1.91009 -0.00002 -0.00121 -0.00035 -0.00155 1.90853 D1 0.41482 -0.00027 0.02229 -0.02730 -0.00506 0.40975 D2 -3.04839 -0.00021 0.02855 -0.02269 0.00560 -3.04279 D3 2.19850 0.00026 0.02440 0.00956 0.03406 2.23255 D4 -1.51102 -0.00012 0.03094 -0.02334 0.00762 -1.50340 D5 0.06110 0.00054 -0.03252 0.02168 -0.01086 0.05025 D6 -1.78064 0.00029 -0.03861 0.01504 -0.02369 -1.80432 D7 -2.79510 0.00033 -0.03182 0.01740 -0.01437 -2.80947 D8 1.95641 0.00035 -0.03397 0.01873 -0.01525 1.94116 D9 -1.15342 -0.00023 0.00161 0.01540 0.01688 -1.13654 D10 3.00083 -0.00021 0.00190 -0.00445 -0.00247 2.99836 D11 0.91995 -0.00028 0.00387 0.00051 0.00442 0.92437 D12 0.69142 0.00001 0.00643 0.02300 0.02934 0.72076 D13 -1.43752 0.00003 0.00672 0.00315 0.00999 -1.42753 D14 2.76479 -0.00004 0.00869 0.00812 0.01688 2.78167 D15 1.73341 -0.00000 0.00010 0.02188 0.02174 1.75515 D16 -0.39552 0.00002 0.00040 0.00203 0.00239 -0.39314 D17 -2.47640 -0.00005 0.00236 0.00700 0.00928 -2.46713 D18 -3.01161 -0.00007 0.00063 0.01865 0.01912 -2.99249 D19 1.14263 -0.00005 0.00092 -0.00120 -0.00024 1.14240 D20 -0.93824 -0.00012 0.00289 0.00377 0.00665 -0.93159 D21 -2.73201 0.00015 0.00688 -0.01267 -0.00583 -2.73784 D22 1.58257 -0.00055 0.01913 -0.01878 0.00019 1.58276 D23 -0.61250 -0.00015 0.02141 -0.01164 0.00992 -0.60259 D24 -0.94162 0.00066 0.00790 0.02370 0.03162 -0.91000 D25 -2.91022 -0.00004 0.02015 0.01759 0.03764 -2.87258 D26 1.17789 0.00036 0.02243 0.02473 0.04736 1.22526 D27 2.48698 0.00063 0.00172 0.02001 0.02197 2.50895 D28 0.51838 -0.00007 0.01397 0.01389 0.02798 0.54636 D29 -1.67669 0.00032 0.01625 0.02104 0.03771 -1.63899 D30 0.95183 0.00054 0.00049 0.01907 0.01960 0.97143 D31 -1.01678 -0.00016 0.01274 0.01295 0.02562 -0.99116 D32 3.07133 0.00024 0.01503 0.02010 0.03534 3.10668 D33 -0.80609 0.00016 -0.00402 0.02848 0.02450 -0.78159 D34 -0.54899 -0.00047 0.03455 -0.00774 0.02699 -0.52200 D35 0.79062 -0.00009 -0.01983 -0.01380 -0.03366 0.75695 D36 1.11494 -0.00017 -0.02304 0.00325 -0.01980 1.09514 D37 -3.10864 -0.00027 -0.01891 -0.00429 -0.02316 -3.13180 D38 -0.97167 -0.00066 -0.01510 0.00315 -0.01203 -0.98370 D39 -3.06073 -0.00010 -0.02641 0.01362 -0.01306 -3.07379 D40 -1.00113 -0.00020 -0.02228 0.00608 -0.01642 -1.01755 D41 1.13584 -0.00059 -0.01847 0.01352 -0.00529 1.13055 D42 -1.00003 0.00028 -0.02417 0.01946 -0.00473 -1.00476 D43 1.05958 0.00017 -0.02004 0.01192 -0.00809 1.05148 D44 -3.08664 -0.00022 -0.01623 0.01936 0.00304 -3.08360 D45 0.19884 -0.00023 -0.01481 -0.01728 -0.03197 0.16687 D46 2.41773 -0.00005 -0.00697 -0.00815 -0.01521 2.40252 D47 -1.86705 0.00013 -0.00807 -0.00701 -0.01507 -1.88211 D48 -1.91925 -0.00003 -0.00863 -0.02159 -0.02994 -1.94919 D49 0.29963 0.00015 -0.00080 -0.01246 -0.01318 0.28646 D50 2.29805 0.00033 -0.00190 -0.01132 -0.01304 2.28501 D51 2.31256 -0.00050 -0.01450 -0.02596 -0.04036 2.27219 D52 -1.75174 -0.00032 -0.00667 -0.01684 -0.02360 -1.77534 D53 0.24667 -0.00014 -0.00777 -0.01569 -0.02346 0.22321 D54 3.06470 0.00014 -0.01314 0.00034 -0.01274 3.05196 D55 0.96020 0.00010 -0.01337 -0.00053 -0.01385 0.94635 D56 -1.12553 0.00015 -0.01327 0.00054 -0.01268 -1.13822 D57 -1.11706 -0.00022 -0.01697 -0.01586 -0.03286 -1.14992 D58 3.06162 -0.00027 -0.01720 -0.01674 -0.03397 3.02766 D59 0.97589 -0.00022 -0.01710 -0.01567 -0.03280 0.94309 D60 0.97560 0.00005 -0.01144 0.00279 -0.00867 0.96693 D61 -1.12890 0.00001 -0.01167 0.00191 -0.00978 -1.13868 D62 3.06855 0.00006 -0.01157 0.00298 -0.00861 3.05994 D63 1.22208 0.00075 0.02304 0.02489 0.04790 1.26998 D64 -0.86107 0.00073 0.02332 0.02463 0.04791 -0.81316 D65 -2.96862 0.00069 0.02374 0.02449 0.04820 -2.92041 D66 -3.10695 0.00023 0.01328 0.02300 0.03618 -3.07076 D67 1.09308 0.00020 0.01356 0.02273 0.03619 1.12928 D68 -1.01446 0.00016 0.01398 0.02260 0.03649 -0.97797 D69 -0.99186 -0.00029 0.01361 0.01749 0.03123 -0.96063 D70 -3.07501 -0.00031 0.01389 0.01722 0.03124 -3.04378 D71 1.10063 -0.00035 0.01432 0.01709 0.03153 1.13216 D72 1.50145 -0.00080 -0.02874 -0.03227 -0.06094 1.44051 D73 -2.78044 -0.00060 -0.02978 -0.02837 -0.05795 -2.83839 D74 -0.59393 -0.00042 -0.02780 -0.02850 -0.05624 -0.65016 D75 -0.50429 -0.00041 -0.02078 -0.03063 -0.05145 -0.55574 D76 1.49701 -0.00020 -0.02182 -0.02673 -0.04846 1.44855 D77 -2.59966 -0.00003 -0.01984 -0.02686 -0.04675 -2.64642 D78 -2.55165 0.00012 -0.02837 -0.02921 -0.05793 -2.60958 D79 -0.55035 0.00033 -0.02940 -0.02531 -0.05494 -0.60529 D80 1.63616 0.00050 -0.02742 -0.02544 -0.05323 1.58293 D81 0.03357 -0.00051 -0.03383 -0.03208 -0.06598 -0.03241 D82 2.21361 -0.00025 -0.04292 -0.03266 -0.07595 2.13766 D83 -2.05575 -0.00038 -0.04141 -0.03370 -0.07532 -2.13107 D84 2.16717 -0.00070 -0.02648 -0.03169 -0.05791 2.10927 D85 -1.93597 -0.00043 -0.03557 -0.03228 -0.06788 -2.00385 D86 0.07785 -0.00057 -0.03406 -0.03331 -0.06725 0.01060 D87 -2.08379 -0.00016 -0.02998 -0.02725 -0.05679 -2.14058 D88 0.09626 0.00010 -0.03907 -0.02783 -0.06676 0.02950 D89 2.11008 -0.00003 -0.03756 -0.02887 -0.06613 2.04395 D90 1.56763 0.00247 -0.02344 0.06607 0.04284 1.61047 D91 -2.64903 0.00153 -0.03728 0.07128 0.03395 -2.61507 D92 -0.60243 0.00132 -0.03074 0.06542 0.03460 -0.56783 D93 -2.65734 0.00190 -0.01531 0.05803 0.04312 -2.61422 D94 -0.59081 0.00097 -0.02915 0.06324 0.03424 -0.55658 D95 1.45578 0.00075 -0.02260 0.05738 0.03488 1.49066 D96 -0.92025 0.00049 -0.00472 -0.01922 -0.02380 -0.94405 D97 -2.99499 0.00017 -0.00446 -0.02242 -0.02674 -3.02173 D98 1.17706 0.00059 -0.00535 -0.01747 -0.02269 1.15437 D99 -2.97264 -0.00064 -0.00619 -0.02745 -0.03378 -3.00641 D100 1.23581 -0.00096 -0.00593 -0.03066 -0.03672 1.19909 D101 -0.87533 -0.00054 -0.00682 -0.02571 -0.03266 -0.90800 D102 -2.94425 -0.00023 -0.02935 0.01435 -0.01537 -2.95962 D103 -0.89134 -0.00017 -0.02365 0.01275 -0.01110 -0.90244 D104 1.21096 0.00028 -0.03465 0.02000 -0.01501 1.19595 D105 -0.87811 0.00012 -0.02508 0.01475 -0.01048 -0.88859 D106 1.17479 0.00018 -0.01939 0.01316 -0.00621 1.16859 D107 -3.00609 0.00063 -0.03038 0.02041 -0.01012 -3.01621 D108 1.05197 -0.00064 0.02826 -0.04267 -0.01468 1.03729 D109 -1.00782 -0.00065 0.03996 -0.05117 -0.01126 -1.01908 D110 -3.08416 0.00017 0.03828 -0.03545 0.00273 -3.08143 D111 -0.99039 -0.00072 0.04072 -0.03917 0.00140 -0.98899 D112 -3.05018 -0.00073 0.05241 -0.04767 0.00482 -3.04535 D113 1.15666 0.00009 0.05073 -0.03195 0.01881 1.17547 D114 -3.11083 -0.00069 0.03046 -0.03225 -0.00203 -3.11286 D115 1.11257 -0.00070 0.04216 -0.04074 0.00139 1.11396 D116 -0.96378 0.00012 0.04048 -0.02502 0.01538 -0.94840 D117 0.29014 0.00068 0.03042 0.03369 0.06394 0.35409 D118 -1.90772 0.00056 0.02432 0.02334 0.04768 -1.86004 D119 2.35716 0.00086 0.02338 0.02850 0.05184 2.40899 D120 -1.78728 0.00056 0.03588 0.03538 0.07121 -1.71607 D121 2.29805 0.00044 0.02977 0.02503 0.05494 2.35299 D122 0.27974 0.00074 0.02884 0.03019 0.05910 0.33884 D123 2.47533 0.00071 0.03070 0.03227 0.06271 2.53805 D124 0.27747 0.00059 0.02460 0.02192 0.04645 0.32392 D125 -1.74083 0.00089 0.02366 0.02708 0.05061 -1.69023 D126 0.57478 -0.00009 0.03964 0.01407 0.05319 0.62797 D127 -1.58716 0.00019 0.04765 0.01710 0.06462 -1.52255 D128 2.66627 0.00012 0.04665 0.01644 0.06280 2.72908 D129 -1.51952 0.00043 0.03375 0.01783 0.05133 -1.46819 D130 2.60172 0.00071 0.04176 0.02086 0.06276 2.66448 D131 0.57197 0.00065 0.04076 0.02020 0.06094 0.63291 D132 2.67494 0.00064 0.03156 0.02563 0.05680 2.73173 D133 0.51299 0.00092 0.03957 0.02866 0.06823 0.58122 D134 -1.51676 0.00085 0.03858 0.02800 0.06641 -1.45034 Item Value Threshold Converged? Maximum Force 0.002466 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.187190 0.001800 NO RMS Displacement 0.042253 0.001200 NO Predicted change in Energy=-9.274042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.264494 0.300811 18.682790 2 16 0 3.894367 1.540555 20.048498 3 16 0 3.710738 -1.388136 18.445104 4 16 0 2.457710 0.215014 20.985573 5 16 0 1.861189 -0.932787 19.460026 6 7 0 6.601097 2.127038 18.221189 7 7 0 6.473377 -0.490539 16.839257 8 8 0 6.512960 -0.279248 19.659814 9 7 0 4.387887 1.340226 16.611558 10 6 0 5.804824 3.142141 17.467783 11 1 0 4.990160 3.456550 18.145349 12 1 0 6.429534 4.023709 17.226567 13 6 0 5.245764 2.487648 16.222245 14 1 0 6.088347 2.101828 15.624203 15 1 0 4.692665 3.200011 15.581680 16 6 0 6.747446 -1.946125 17.039410 17 1 0 5.814339 -2.509751 16.895469 18 1 0 7.115402 -2.110473 18.062569 19 1 0 7.502883 -2.293170 16.307283 20 6 0 2.982969 1.797391 16.739844 21 1 0 2.933297 2.650507 17.430157 22 1 0 2.368141 0.980023 17.146410 23 1 0 2.598386 2.103384 15.745167 24 6 0 7.801721 0.195661 16.950652 25 1 0 8.380825 -0.405764 17.668188 26 1 0 8.321665 0.134649 15.975917 27 6 0 7.813811 1.667912 17.454576 28 1 0 8.021929 2.381351 16.636639 29 1 0 8.663711 1.736562 18.151425 30 6 0 4.447496 0.322553 15.541346 31 1 0 3.672238 -0.431035 15.744334 32 1 0 4.224992 0.799922 14.563025 33 6 0 5.841174 -0.321439 15.477536 34 1 0 6.520448 0.258852 14.831455 35 1 0 5.744387 -1.313185 15.009030 36 6 0 7.068727 2.774511 19.477739 37 1 0 7.780325 3.588718 19.238062 38 1 0 7.558780 2.019945 20.109807 39 1 0 6.203093 3.191980 20.013122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.297688 0.000000 3 S 2.307205 3.343923 0.000000 4 S 3.631557 2.167753 3.254866 0.000000 5 S 3.702478 3.255385 2.158296 2.000144 0.000000 6 N 2.309694 3.318043 4.556398 5.335289 5.776155 7 N 2.342274 4.590846 3.319126 5.815094 5.323184 8 O 1.688109 3.212442 3.249246 4.294994 4.701701 9 N 2.477666 3.477967 3.356245 4.911588 4.434475 10 C 3.137093 3.588177 5.085642 5.669752 6.010518 11 H 3.212909 2.914408 5.019736 4.998773 5.548433 12 H 4.163877 4.533919 6.177762 6.664208 7.101053 13 C 3.291943 4.166950 4.724310 5.968869 5.799823 14 H 3.643810 4.970208 5.078420 6.744322 6.464618 15 H 4.283600 4.831515 5.496769 6.565614 6.335522 16 C 3.154135 5.417712 3.392480 6.216474 5.546327 17 H 3.375812 5.480224 2.843329 5.951491 4.969020 18 H 3.102391 5.258230 3.501405 5.970422 5.562966 19 H 4.169192 6.458756 4.446316 7.323330 6.604479 20 C 3.349649 3.441483 3.685803 4.561362 4.013932 21 H 3.539017 3.001893 4.236174 4.335757 4.255558 22 H 3.348232 3.326511 3.016182 3.915665 3.044447 23 H 4.357411 4.529349 4.551670 5.572036 4.854067 24 C 3.073903 5.164572 4.634430 6.696223 6.546776 25 H 3.352638 5.438964 4.835118 6.817162 6.781894 26 H 4.086694 6.177658 5.447605 7.712916 7.417289 27 C 3.142689 4.701775 5.211121 6.577740 6.798468 28 H 4.014826 5.420745 6.005492 7.386932 7.543854 29 H 3.728056 5.136530 5.863610 6.990132 7.423756 30 C 3.246017 4.701478 3.449793 5.797449 4.860135 31 H 3.421316 4.739445 2.865603 5.418767 4.163895 32 H 4.278100 5.545112 4.485821 6.686892 5.707054 33 C 3.315631 5.305730 3.805661 6.486453 5.663413 34 H 4.051169 5.979683 4.864720 7.374343 6.674756 35 H 4.041262 6.079691 3.993488 6.989757 5.919062 36 C 3.163288 3.453255 5.447022 5.485076 6.392403 37 H 4.177088 4.466816 6.477607 6.539564 7.451808 38 H 3.202428 3.696146 5.403118 5.481392 6.450069 39 H 3.318073 2.838780 5.444996 4.882201 6.014295 6 7 8 9 10 6 N 0.000000 7 N 2.962728 0.000000 8 O 2.804928 2.828738 0.000000 9 N 2.847505 2.784387 4.053455 0.000000 10 C 1.494023 3.746781 4.124604 2.446983 0.000000 11 H 2.090089 4.414217 4.309142 2.682177 1.105272 12 H 2.148504 4.531044 4.943995 3.427483 1.107073 13 C 2.441873 3.279837 4.591120 1.484619 1.514025 14 H 2.647241 2.888766 4.704889 2.108665 2.135749 15 H 3.429343 4.286326 5.661263 2.147635 2.190350 16 C 4.243663 1.494626 3.114479 4.068253 5.192541 17 H 4.886341 2.124784 3.620058 4.115543 5.680802 18 H 4.271554 2.129056 2.503501 4.631641 5.446222 19 H 4.900459 2.142980 4.034266 4.795556 5.811434 20 C 3.923506 4.174620 5.029860 1.482988 3.209535 21 H 3.788471 4.769433 5.135058 2.121974 2.913553 22 H 4.515386 4.371483 5.008242 2.120186 4.072938 23 H 4.706691 4.789678 6.027046 2.129638 3.785191 24 C 2.604991 1.499259 3.037434 3.616528 3.596771 25 H 3.144571 2.081507 2.733405 4.484250 4.389028 26 H 3.459944 2.133631 4.124782 4.163179 4.195850 27 C 1.506376 2.614248 3.216632 3.543305 2.491897 28 H 2.143417 3.269070 4.300623 3.780321 2.486996 29 H 2.100408 3.388115 3.311262 4.561901 3.258259 30 C 3.882747 2.539662 4.646513 1.478028 3.674721 31 H 4.610505 3.008118 4.839806 2.097998 4.503974 32 H 4.559526 3.449891 5.690049 2.124841 4.052095 33 C 3.755017 1.510814 4.236098 2.481769 3.994845 34 H 3.871295 2.143611 4.858257 2.980932 3.971863 35 H 4.784041 2.134924 4.825922 3.383604 5.089110 36 C 1.488898 4.239880 3.109256 4.178405 2.402608 37 H 2.135677 4.909452 4.092096 4.843849 2.689967 38 H 2.120260 4.263465 2.565643 4.770150 3.363922 39 H 2.122152 4.869026 3.502894 4.277219 2.576791 11 12 13 14 15 11 H 0.000000 12 H 1.799340 0.000000 13 C 2.168508 2.183908 0.000000 14 H 3.065528 2.525393 1.102931 0.000000 15 H 2.593591 2.529989 1.106211 1.776441 0.000000 16 C 5.787923 5.981222 4.751963 4.338565 5.729731 17 H 6.151277 6.570707 5.074495 4.791436 5.965364 18 H 5.959467 6.228765 5.293870 4.974330 6.342374 19 H 6.538466 6.473031 5.287537 4.667282 6.212799 20 C 2.959234 4.131852 2.421695 3.313715 2.496347 21 H 2.322044 3.761755 2.614016 3.676528 2.610402 22 H 3.742465 5.075959 3.377533 4.173187 3.574932 23 H 3.648632 4.534301 2.717328 3.492057 2.369667 24 C 4.468285 4.075902 3.509516 2.885930 4.535023 25 H 5.161565 4.860329 4.504574 3.965015 5.563960 26 H 5.180770 4.502119 3.880522 2.996866 4.766708 27 C 3.413121 2.741895 2.964030 2.552602 3.949256 28 H 3.553009 2.362430 2.808934 2.200432 3.587080 29 H 4.056275 3.328356 3.996026 3.626675 4.951210 30 C 4.110626 4.524047 2.405929 2.421792 2.888166 31 H 4.755534 5.444670 3.350089 3.502486 3.775211 32 H 4.525063 4.727289 2.577481 2.508615 2.648925 33 C 4.702621 4.720761 2.966492 2.440251 3.705472 34 H 4.852726 4.463069 2.920043 2.052248 3.543169 35 H 5.758100 5.819736 4.020802 3.486984 4.669367 36 C 2.561422 2.652704 3.742155 4.032789 4.583230 37 H 2.999418 2.461699 4.090416 4.258358 4.801444 38 H 3.538465 3.688270 4.547738 4.721178 5.487359 39 H 2.242717 2.916836 3.972821 4.523738 4.681788 16 17 18 19 20 16 C 0.000000 17 H 1.099583 0.000000 18 H 1.099662 1.792850 0.000000 19 H 1.107762 1.801126 1.806807 0.000000 20 C 5.317419 5.156777 5.839350 6.111418 0.000000 21 H 5.985770 5.934185 6.368429 6.825094 1.098547 22 H 5.268027 4.910985 5.738206 6.146830 1.100636 23 H 5.940394 5.739909 6.597755 6.610579 1.109468 24 C 2.388854 3.357378 2.650594 2.587955 5.082357 25 H 2.331524 3.407449 2.159367 2.486996 5.903606 26 H 2.817588 3.758339 3.293897 2.583508 5.643578 27 C 3.790879 4.665122 3.890197 4.135594 4.885145 28 H 4.529192 5.372460 4.799120 4.714768 5.073734 29 H 4.297770 5.265692 4.147871 4.581170 5.853810 30 C 3.561020 3.424011 4.403851 4.094393 2.399247 31 H 3.664645 3.199182 4.477734 4.296312 2.536142 32 H 4.476162 4.349741 5.391816 4.832621 2.697426 33 C 2.429071 2.607674 3.392152 2.708779 3.775208 34 H 3.128661 3.524756 4.050651 3.107421 4.303814 35 H 2.351422 2.235020 3.440850 2.395441 4.505201 36 C 5.322882 6.013737 5.086055 5.993470 5.014404 37 H 6.044452 6.822329 5.857021 6.577466 5.697769 38 H 5.080878 5.821786 4.631212 5.750242 5.687199 39 H 5.961494 6.510040 5.723022 6.746078 4.798794 21 22 23 24 25 21 H 0.000000 22 H 1.786177 0.000000 23 H 1.802970 1.810645 0.000000 24 C 5.473367 5.493391 5.671622 0.000000 25 H 6.250841 6.192336 6.590177 1.100877 0.000000 26 H 6.121998 6.126105 6.056821 1.106423 1.777450 27 C 4.978505 5.497589 5.505667 1.556152 2.160386 28 H 5.157159 5.847128 5.503345 2.219085 2.993478 29 H 5.847492 6.420016 6.535503 2.135241 2.214294 30 C 3.358538 2.707807 2.575288 3.640477 4.530450 31 H 3.589419 2.378565 2.752533 4.347480 5.086516 32 H 3.648779 3.186568 2.396314 4.342682 5.326036 33 C 4.593575 4.067051 4.057962 2.506234 3.354981 34 H 5.033977 4.808406 4.429418 2.477227 3.456844 35 H 5.429083 4.607194 4.702357 3.206109 3.852965 36 C 4.616248 5.545339 5.862291 3.684280 3.887187 37 H 5.257608 6.361763 6.423319 4.092131 4.333704 38 H 5.382678 6.066786 6.607765 3.656131 3.538548 39 H 4.201960 5.274244 5.691607 4.572992 4.815079 26 27 28 29 30 26 H 0.000000 27 C 2.189805 0.000000 28 H 2.360946 1.105137 0.000000 29 H 2.723225 1.101199 1.766978 0.000000 30 C 3.902992 4.099088 4.267890 5.156394 0.000000 31 H 4.689434 4.948043 5.255999 5.950408 1.100056 32 H 4.384242 4.689786 4.606248 5.784127 1.111081 33 C 2.570843 3.428922 3.661186 4.399064 1.536598 34 H 2.137662 3.246383 3.165144 4.218934 2.192062 35 H 3.110217 4.376089 4.635289 5.262893 2.154281 36 C 4.560865 2.423407 3.022419 2.319574 5.327114 37 H 4.781761 2.621343 2.878108 2.321989 5.953259 38 H 4.607101 2.690580 3.522501 2.266371 5.782047 39 H 5.489503 3.385757 3.919938 3.411568 5.595758 31 32 33 34 35 31 H 0.000000 32 H 1.793400 0.000000 33 C 2.188029 2.169291 0.000000 34 H 3.069461 2.373590 1.102530 0.000000 35 H 2.369106 2.640587 1.101102 1.762130 0.000000 36 C 5.979128 6.011676 5.205133 5.311978 6.199395 37 H 6.726137 6.501826 5.761179 5.665111 6.786634 38 H 6.337970 6.585544 5.467192 5.660441 6.357649 39 H 6.144429 6.272031 5.748620 5.962686 6.748915 36 37 38 39 36 C 0.000000 37 H 1.107588 0.000000 38 H 1.099559 1.808333 0.000000 39 H 1.100107 1.801604 1.794687 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 0.012748 0.136739 -0.554653 2 16 0 1.574721 1.669926 0.144595 3 16 0 1.506349 -1.618978 -0.455623 4 16 0 3.552946 0.907630 -0.307822 5 16 0 3.434736 -0.997873 0.288551 6 7 0 -1.736163 1.555066 -0.040503 7 7 0 -1.797207 -1.348154 -0.628163 8 8 0 -0.286469 0.469506 -2.182365 9 7 0 -0.708192 -0.402657 1.753620 10 6 0 -1.771128 1.778445 1.436312 11 1 0 -0.818502 2.276569 1.693222 12 1 0 -2.609532 2.448726 1.707256 13 6 0 -1.877380 0.433880 2.124155 14 1 0 -2.790351 -0.069539 1.764278 15 1 0 -1.969553 0.526503 3.222622 16 6 0 -1.557440 -2.336550 -1.723378 17 1 0 -0.767518 -3.034329 -1.409997 18 1 0 -1.232239 -1.804957 -2.629418 19 1 0 -2.486307 -2.902937 -1.932063 20 6 0 0.367632 -0.216997 2.757307 21 1 0 0.595156 0.852626 2.861917 22 1 0 1.276390 -0.738287 2.419939 23 1 0 0.038222 -0.622673 3.735997 24 6 0 -2.947077 -0.501389 -1.084851 25 1 0 -2.858220 -0.456561 -2.181220 26 1 0 -3.894108 -1.024483 -0.853166 27 6 0 -3.019756 0.961597 -0.559493 28 1 0 -3.814437 1.088035 0.198018 29 1 0 -3.314956 1.574122 -1.425697 30 6 0 -1.119146 -1.822273 1.772946 31 1 0 -0.213439 -2.440307 1.684336 32 1 0 -1.607989 -2.053527 2.743542 33 6 0 -2.105587 -2.120511 0.633155 34 1 0 -3.144543 -1.915174 0.939716 35 1 0 -2.059345 -3.197061 0.406598 36 6 0 -1.549713 2.884111 -0.685245 37 1 0 -2.440080 3.517437 -0.503876 38 1 0 -1.402504 2.741790 -1.765571 39 1 0 -0.661345 3.371995 -0.257451 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4112276 0.2438202 0.2238152 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2428.7680100266 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53277 LenP2D= 107150. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 4.52D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999975 -0.005855 0.001712 0.003532 Ang= -0.81 deg. ExpMin= 3.30D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 19020972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 86. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1982 1191. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2368 2161. Error on total polarization charges = 0.02087 SCF Done: E(RMN15L) = -2255.47901592 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0239 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53277 LenP2D= 107150. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.001935053 -0.000888313 0.000071702 2 16 0.000780848 0.001054722 0.000004854 3 16 0.001066492 0.000005447 0.000631426 4 16 0.000153987 -0.000677626 0.000463164 5 16 -0.001186990 0.000461085 -0.001294206 6 7 -0.000349213 0.000013786 0.000506467 7 7 -0.000711545 -0.000880596 -0.002408859 8 8 0.000693221 0.000282878 0.000123001 9 7 -0.000652819 0.000557911 0.000626123 10 6 0.000066876 -0.002841603 0.001972084 11 1 0.000439404 0.001303123 -0.001213710 12 1 0.000549905 -0.000848928 -0.000453889 13 6 0.003588550 0.000110594 -0.000854863 14 1 -0.001527780 0.002113742 -0.000551779 15 1 -0.000575726 -0.000317543 0.001227092 16 6 -0.001268741 -0.001638139 -0.000529540 17 1 0.000044568 0.000375766 -0.000253401 18 1 -0.000449631 0.000416286 -0.000922342 19 1 -0.000446521 0.000284162 0.000267262 20 6 -0.000963859 0.000344341 -0.000781026 21 1 0.000136724 0.000132925 -0.000067443 22 1 0.000350697 -0.000088236 0.000045933 23 1 0.000429015 -0.000377142 0.000940045 24 6 0.000404064 0.000887166 0.000982163 25 1 -0.001148072 0.001140258 0.000399771 26 1 0.001062011 0.000038574 0.001012868 27 6 0.000574617 0.000130756 -0.001257320 28 1 -0.001832950 -0.000494535 -0.000033532 29 1 0.000613839 0.000590382 -0.002135434 30 6 0.002420149 -0.001223450 -0.001135617 31 1 0.000123784 0.000271407 0.001310158 32 1 -0.000836783 -0.001317600 0.000318219 33 6 0.000752636 0.000079387 0.001437314 34 1 0.000124470 0.000422176 0.001553394 35 1 0.000366981 0.000494679 -0.000466396 36 6 -0.000499056 0.000355050 0.001154636 37 1 -0.000564772 -0.000479369 0.000019640 38 1 -0.000207189 0.000590154 -0.000525838 39 1 0.000413862 -0.000383677 -0.000182123 ------------------------------------------------------------------- Cartesian Forces: Max 0.003588550 RMS 0.000966795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003738087 RMS 0.000610537 Search for a local minimum. Step number 14 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -1.29D-03 DEPred=-9.27D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.38D-01 DXNew= 5.0454D+00 1.3150D+00 Trust test= 1.39D+00 RLast= 4.38D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00153 0.00659 0.00679 0.00856 0.00858 Eigenvalues --- 0.01104 0.01332 0.01391 0.01616 0.01979 Eigenvalues --- 0.02234 0.02529 0.02828 0.03313 0.03332 Eigenvalues --- 0.03536 0.04227 0.04431 0.04589 0.05029 Eigenvalues --- 0.05505 0.05603 0.05781 0.05861 0.05973 Eigenvalues --- 0.06049 0.06065 0.06214 0.06292 0.06327 Eigenvalues --- 0.06470 0.06843 0.06912 0.07001 0.07392 Eigenvalues --- 0.07529 0.07584 0.07805 0.08084 0.08414 Eigenvalues --- 0.08576 0.09176 0.09352 0.09551 0.09634 Eigenvalues --- 0.09684 0.09797 0.09914 0.10293 0.10399 Eigenvalues --- 0.11080 0.11372 0.12325 0.12980 0.13387 Eigenvalues --- 0.14433 0.15787 0.15928 0.15971 0.15997 Eigenvalues --- 0.16000 0.16004 0.16020 0.16033 0.16150 Eigenvalues --- 0.16284 0.16515 0.17331 0.18308 0.18478 Eigenvalues --- 0.19545 0.21121 0.21601 0.22007 0.24043 Eigenvalues --- 0.30479 0.31631 0.32912 0.34060 0.34947 Eigenvalues --- 0.36141 0.36684 0.37539 0.38123 0.38919 Eigenvalues --- 0.44180 0.47719 0.49425 0.50549 0.52667 Eigenvalues --- 0.52864 0.52980 0.53258 0.53284 0.53385 Eigenvalues --- 0.53458 0.53543 0.53676 0.53818 0.53896 Eigenvalues --- 0.54016 0.54460 0.54890 0.55078 0.55089 Eigenvalues --- 0.55149 0.55491 0.55635 0.55804 0.55920 Eigenvalues --- 0.76967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-2.49389251D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.87173 -0.12827 Iteration 1 RMS(Cart)= 0.09792199 RMS(Int)= 0.00507143 Iteration 2 RMS(Cart)= 0.00688792 RMS(Int)= 0.00150862 Iteration 3 RMS(Cart)= 0.00002149 RMS(Int)= 0.00150857 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00150857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34200 -0.00006 -0.03376 0.00101 -0.03244 4.30956 R2 4.35999 -0.00065 -0.02206 0.00067 -0.02107 4.33892 R3 4.36469 0.00001 0.01147 0.00956 0.02166 4.38635 R4 4.42626 0.00014 0.02506 0.00552 0.02839 4.45464 R5 3.19006 0.00049 -0.00349 0.00086 -0.00264 3.18743 R6 4.09646 0.00066 -0.01141 0.00781 -0.00379 4.09267 R7 4.07859 0.00027 0.00509 -0.00111 0.00382 4.08241 R8 3.77972 0.00061 0.00697 0.00090 0.00753 3.78725 R9 2.82329 -0.00252 0.01937 -0.01075 0.00971 2.83301 R10 2.84664 -0.00006 -0.00468 -0.00167 -0.00565 2.84099 R11 2.81361 0.00016 -0.00321 0.00010 -0.00311 2.81050 R12 2.82443 -0.00003 -0.01045 0.00003 -0.01042 2.81401 R13 2.83319 0.00115 -0.02194 -0.00070 -0.02349 2.80970 R14 2.85502 -0.00374 0.00943 -0.01575 -0.00851 2.84652 R15 2.80552 0.00079 -0.00866 -0.00023 -0.00900 2.79652 R16 2.80244 0.00006 -0.00361 -0.00113 -0.00473 2.79771 R17 2.79307 0.00091 -0.00199 0.00109 0.00093 2.79400 R18 2.08866 -0.00070 -0.00142 -0.00353 -0.00495 2.08371 R19 2.09206 -0.00027 -0.00896 -0.00282 -0.01178 2.08028 R20 2.86109 -0.00149 0.01205 -0.00931 0.00491 2.86601 R21 2.08424 -0.00161 -0.00467 -0.00576 -0.01044 2.07380 R22 2.09044 -0.00063 -0.00682 -0.00393 -0.01075 2.07969 R23 2.07791 -0.00020 -0.00044 -0.00253 -0.00297 2.07494 R24 2.07806 -0.00107 0.00314 -0.00475 -0.00161 2.07645 R25 2.09337 -0.00057 0.00134 -0.00355 -0.00222 2.09115 R26 2.07595 0.00006 -0.00749 -0.00143 -0.00892 2.06703 R27 2.07990 -0.00011 -0.00267 -0.00330 -0.00597 2.07393 R28 2.09659 -0.00110 0.00401 -0.00492 -0.00091 2.09568 R29 2.08036 -0.00097 0.00179 -0.00464 -0.00285 2.07751 R30 2.09084 -0.00040 0.00139 -0.00275 -0.00136 2.08948 R31 2.94070 -0.00114 -0.00622 -0.00604 -0.01231 2.92840 R32 2.08841 -0.00064 0.00018 -0.00376 -0.00358 2.08483 R33 2.08097 -0.00084 0.00263 -0.00407 -0.00144 2.07952 R34 2.07880 -0.00003 -0.00252 -0.00190 -0.00442 2.07439 R35 2.09964 -0.00068 0.00013 -0.00361 -0.00348 2.09616 R36 2.90375 -0.00142 -0.00934 -0.00697 -0.01643 2.88732 R37 2.08348 -0.00061 -0.00156 -0.00327 -0.00482 2.07866 R38 2.08078 -0.00028 -0.00318 -0.00305 -0.00623 2.07455 R39 2.09304 -0.00072 -0.00053 -0.00390 -0.00443 2.08860 R40 2.07787 -0.00080 0.00163 -0.00399 -0.00236 2.07551 R41 2.07890 -0.00056 -0.00063 -0.00366 -0.00430 2.07461 A1 1.62546 0.00043 -0.00110 0.00269 -0.00036 1.62509 A2 1.60805 -0.00025 0.00360 -0.00050 0.00493 1.61299 A3 2.85032 -0.00025 0.00164 -0.00295 -0.00373 2.84658 A4 1.85709 0.00002 -0.00426 -0.00073 -0.00466 1.85243 A5 2.81746 -0.00065 0.02081 -0.00445 0.01477 2.83222 A6 1.58996 -0.00044 0.02263 0.00205 0.02723 1.61720 A7 1.88193 0.00051 -0.02439 0.00471 -0.01932 1.86261 A8 1.38082 0.00004 -0.01669 -0.00547 -0.02541 1.35541 A9 1.53016 0.00002 0.00336 -0.00152 0.00290 1.53307 A10 1.52852 0.00013 -0.00503 0.00016 -0.00415 1.52437 A11 1.89885 -0.00076 0.02797 -0.00070 0.02778 1.92663 A12 1.95435 0.00006 0.01099 -0.00530 0.00624 1.96059 A13 1.79143 0.00023 0.00492 -0.00347 -0.00010 1.79133 A14 1.79687 -0.00072 0.01806 -0.01025 0.00656 1.80343 A15 1.90665 -0.00010 -0.02821 0.00159 -0.02685 1.87980 A16 1.90350 0.00033 0.00226 0.00544 0.00718 1.91068 A17 1.93577 -0.00016 -0.01150 -0.00012 -0.01208 1.92370 A18 1.96008 -0.00055 0.04456 -0.01604 0.02777 1.98784 A19 1.87288 -0.00009 0.00027 -0.00367 -0.00348 1.86940 A20 1.88514 0.00056 -0.00694 0.01268 0.00679 1.89193 A21 1.89470 0.00009 -0.01112 0.00002 -0.00963 1.88507 A22 1.81745 -0.00047 -0.01716 -0.00527 -0.02422 1.79323 A23 2.04386 0.00052 0.02338 0.00437 0.02498 2.06883 A24 1.84764 0.00145 -0.00115 0.02489 0.02426 1.87191 A25 1.88224 -0.00114 0.01978 -0.01097 0.00986 1.89210 A26 1.96762 -0.00027 -0.01671 -0.00990 -0.02514 1.94248 A27 1.90906 0.00020 0.00420 -0.00222 0.00248 1.91154 A28 1.89544 -0.00019 0.01948 0.00187 0.02178 1.91721 A29 1.88925 0.00027 -0.00963 0.00923 -0.00013 1.88912 A30 1.85144 0.00008 -0.03457 0.01389 -0.02033 1.83111 A31 1.92855 0.00022 0.00793 -0.00249 0.00680 1.93535 A32 1.89436 0.00036 0.01916 0.00025 0.01654 1.91090 A33 1.89967 -0.00003 0.00816 -0.00089 0.00687 1.90653 A34 1.93384 -0.00004 -0.00686 0.00045 -0.00450 1.92934 A35 1.95341 -0.00054 0.00433 -0.00996 -0.00611 1.94731 A36 1.90895 -0.00140 0.02249 -0.02254 0.00065 1.90960 A37 1.88943 0.00054 -0.00641 0.01681 0.00975 1.89918 A38 1.93974 0.00064 0.02087 0.00063 0.02170 1.96144 A39 1.89147 0.00077 -0.02427 0.01692 -0.00854 1.88292 A40 1.96343 -0.00002 -0.00966 -0.00686 -0.01619 1.94724 A41 1.86842 -0.00046 -0.00464 -0.00277 -0.00771 1.86072 A42 1.90292 -0.00046 0.00746 -0.00529 0.00215 1.90508 A43 1.90870 -0.00026 0.00752 -0.00093 0.00656 1.91526 A44 1.91946 -0.00007 0.00296 -0.00093 0.00202 1.92148 A45 1.90619 0.00036 -0.00737 0.00325 -0.00415 1.90204 A46 1.90880 0.00017 -0.00462 0.00075 -0.00388 1.90492 A47 1.91763 0.00026 -0.00587 0.00312 -0.00277 1.91486 A48 1.91409 -0.00008 0.00019 -0.00340 -0.00321 1.91088 A49 1.90946 -0.00046 0.00178 -0.00339 -0.00161 1.90785 A50 1.91331 -0.00001 0.00129 -0.00025 0.00103 1.91434 A51 1.89583 0.00026 0.00381 0.00285 0.00666 1.90249 A52 1.91083 0.00008 0.00098 0.00134 0.00232 1.91315 A53 1.92022 0.00022 -0.00802 0.00285 -0.00518 1.91504 A54 1.83844 0.00049 -0.00499 0.01236 0.00906 1.84750 A55 1.90251 0.00002 0.00107 0.00070 0.00581 1.90832 A56 2.05326 0.00048 -0.01993 -0.00598 -0.03559 2.01766 A57 1.87222 0.00012 0.00679 0.00323 0.00856 1.88079 A58 1.87728 -0.00058 0.00519 -0.00256 0.00550 1.88278 A59 1.91113 -0.00052 0.01350 -0.00623 0.00969 1.92082 A60 2.03409 -0.00026 -0.00516 -0.00506 -0.01696 2.01713 A61 1.90869 -0.00024 0.01497 -0.00041 0.01583 1.92453 A62 1.85489 0.00069 -0.00495 0.00829 0.00544 1.86034 A63 1.95255 0.00038 0.01846 0.00194 0.02232 1.97487 A64 1.84408 -0.00042 -0.02231 -0.00322 -0.02364 1.82045 A65 1.85748 -0.00012 -0.00392 -0.00093 -0.00558 1.85190 A66 1.88561 -0.00022 0.00373 -0.00242 0.00174 1.88735 A67 1.91098 -0.00016 0.01083 0.00034 0.01424 1.92522 A68 1.93394 0.00024 0.00365 -0.00529 -0.00738 1.92656 A69 1.89196 -0.00010 0.00119 -0.00144 -0.00107 1.89089 A70 1.93880 -0.00016 -0.00364 0.00099 -0.00029 1.93851 A71 1.90195 0.00039 -0.01528 0.00779 -0.00679 1.89516 A72 1.97035 -0.00119 -0.02226 -0.01164 -0.04123 1.92912 A73 1.90633 0.00026 -0.00491 0.00146 -0.00269 1.90364 A74 1.89597 -0.00002 0.01797 -0.00131 0.02041 1.91638 A75 1.94180 0.00076 -0.00127 0.00789 0.00759 1.94939 A76 1.89170 0.00028 0.01723 0.00016 0.02040 1.91210 A77 1.85342 -0.00004 -0.00477 0.00419 -0.00182 1.85160 A78 1.91648 -0.00021 0.00524 -0.00205 0.00317 1.91965 A79 1.90359 0.00004 0.00072 0.00105 0.00176 1.90535 A80 1.90562 0.00003 0.00209 0.00068 0.00277 1.90839 A81 1.92040 0.00005 -0.00114 -0.00036 -0.00151 1.91889 A82 1.90910 0.00010 -0.00357 0.00082 -0.00276 1.90635 A83 1.90853 -0.00001 -0.00331 -0.00013 -0.00344 1.90509 D1 0.40975 -0.00003 -0.00634 -0.03397 -0.04045 0.36930 D2 -3.04279 -0.00065 0.01605 -0.03797 -0.02356 -3.06635 D3 2.23255 -0.00033 0.07226 -0.01998 0.05300 2.28555 D4 -1.50340 -0.00071 0.02049 -0.03972 -0.01924 -1.52264 D5 0.05025 0.00044 -0.02724 0.05239 0.02502 0.07526 D6 -1.80432 0.00053 -0.05394 0.04973 -0.00512 -1.80945 D7 -2.80947 0.00070 -0.03416 0.05421 0.02055 -2.78892 D8 1.94116 0.00070 -0.03628 0.05335 0.01688 1.95804 D9 -1.13654 0.00003 0.03404 0.00196 0.03511 -1.10142 D10 2.99836 0.00057 -0.00462 0.01729 0.01353 3.01189 D11 0.92437 -0.00024 0.00950 -0.00164 0.00805 0.93242 D12 0.72076 0.00006 0.05978 0.00515 0.06432 0.78508 D13 -1.42753 0.00060 0.02112 0.02049 0.04274 -1.38479 D14 2.78167 -0.00021 0.03523 0.00156 0.03726 2.81893 D15 1.75515 -0.00012 0.04350 0.00207 0.04387 1.79903 D16 -0.39314 0.00041 0.00484 0.01741 0.02229 -0.37085 D17 -2.46713 -0.00039 0.01896 -0.00152 0.01681 -2.45031 D18 -2.99249 0.00001 0.03835 0.00271 0.03984 -2.95265 D19 1.14240 0.00054 -0.00031 0.01805 0.01826 1.16066 D20 -0.93159 -0.00026 0.01380 -0.00088 0.01278 -0.91881 D21 -2.73784 0.00067 -0.01048 0.01988 0.00901 -2.72883 D22 1.58276 -0.00079 0.00363 -0.00585 -0.00337 1.57939 D23 -0.60259 -0.00040 0.02347 0.00840 0.03260 -0.56998 D24 -0.91000 0.00049 0.06459 0.03399 0.09852 -0.81147 D25 -2.87258 -0.00097 0.07870 0.00827 0.08615 -2.78644 D26 1.22526 -0.00058 0.09854 0.02252 0.12212 1.34737 D27 2.50895 0.00101 0.04423 0.03725 0.08289 2.59184 D28 0.54636 -0.00045 0.05834 0.01153 0.07051 0.61687 D29 -1.63899 -0.00006 0.07818 0.02578 0.10648 -1.53250 D30 0.97143 0.00102 0.03929 0.03864 0.07811 1.04953 D31 -0.99116 -0.00044 0.05340 0.01291 0.06573 -0.92543 D32 3.10668 -0.00005 0.07324 0.02716 0.10170 -3.07481 D33 -0.78159 -0.00060 0.04832 0.00460 0.05263 -0.72896 D34 -0.52200 -0.00076 0.05985 -0.05650 0.00359 -0.51841 D35 0.75695 0.00090 -0.07070 0.03024 -0.04045 0.71651 D36 1.09514 -0.00009 -0.04352 -0.01231 -0.05571 1.03943 D37 -3.13180 0.00003 -0.04953 -0.00668 -0.05574 3.09565 D38 -0.98370 -0.00027 -0.02662 -0.02053 -0.04770 -1.03140 D39 -3.07379 -0.00011 -0.03061 -0.01486 -0.04741 -3.12120 D40 -1.01755 0.00002 -0.03663 -0.00922 -0.04743 -1.06498 D41 1.13055 -0.00028 -0.01372 -0.02307 -0.03940 1.09116 D42 -1.00476 0.00021 -0.01358 -0.01091 -0.02483 -1.02959 D43 1.05148 0.00033 -0.01960 -0.00528 -0.02486 1.02662 D44 -3.08360 0.00003 0.00331 -0.01913 -0.01682 -3.10042 D45 0.16687 -0.00077 -0.06646 -0.04592 -0.11163 0.05523 D46 2.40252 -0.00068 -0.03160 -0.04782 -0.08024 2.32228 D47 -1.88211 -0.00057 -0.03151 -0.04480 -0.07612 -1.95824 D48 -1.94919 -0.00051 -0.06135 -0.04120 -0.10093 -2.05012 D49 0.28646 -0.00042 -0.02649 -0.04311 -0.06953 0.21693 D50 2.28501 -0.00031 -0.02640 -0.04008 -0.06542 2.21959 D51 2.27219 -0.00043 -0.08319 -0.03537 -0.11798 2.15421 D52 -1.77534 -0.00034 -0.04833 -0.03727 -0.08658 -1.86192 D53 0.22321 -0.00024 -0.04824 -0.03425 -0.08247 0.14074 D54 3.05196 0.00040 -0.02772 0.02182 -0.00608 3.04588 D55 0.94635 0.00043 -0.02998 0.02286 -0.00729 0.93907 D56 -1.13822 0.00041 -0.02763 0.02199 -0.00580 -1.14402 D57 -1.14992 0.00013 -0.06861 0.02142 -0.04706 -1.19698 D58 3.02766 0.00017 -0.07086 0.02247 -0.04827 2.97939 D59 0.94309 0.00014 -0.06851 0.02160 -0.04679 0.89630 D60 0.96693 -0.00026 -0.01929 0.00735 -0.01190 0.95503 D61 -1.13868 -0.00022 -0.02155 0.00839 -0.01311 -1.15178 D62 3.05994 -0.00025 -0.01919 0.00752 -0.01162 3.04832 D63 1.26998 0.00001 0.09972 0.00148 0.10113 1.37112 D64 -0.81316 0.00000 0.09979 0.00125 0.10097 -0.71220 D65 -2.92041 -0.00011 0.10044 -0.00143 0.09894 -2.82147 D66 -3.07076 0.00019 0.07462 0.00720 0.08050 -2.99027 D67 1.12928 0.00018 0.07469 0.00697 0.08033 1.20961 D68 -0.97797 0.00007 0.07535 0.00429 0.07830 -0.89967 D69 -0.96063 0.00007 0.06477 0.00341 0.06959 -0.89104 D70 -3.04378 0.00005 0.06484 0.00318 0.06942 -2.97436 D71 1.13216 -0.00006 0.06549 0.00050 0.06739 1.19955 D72 1.44051 -0.00030 -0.12676 -0.04163 -0.16821 1.27230 D73 -2.83839 0.00009 -0.12096 -0.03132 -0.15084 -2.98923 D74 -0.65016 -0.00023 -0.11720 -0.04404 -0.16033 -0.81049 D75 -0.55574 -0.00079 -0.10644 -0.04949 -0.15658 -0.71232 D76 1.44855 -0.00039 -0.10064 -0.03918 -0.13921 1.30934 D77 -2.64642 -0.00071 -0.09688 -0.05191 -0.14869 -2.79511 D78 -2.60958 -0.00016 -0.12068 -0.04634 -0.16961 -2.77919 D79 -0.60529 0.00023 -0.11488 -0.03603 -0.15224 -0.75753 D80 1.58293 -0.00008 -0.11112 -0.04876 -0.16173 1.42121 D81 -0.03241 -0.00051 -0.13771 -0.03988 -0.17803 -0.21043 D82 2.13766 -0.00017 -0.15920 -0.03682 -0.19844 1.93922 D83 -2.13107 -0.00009 -0.15768 -0.03178 -0.19083 -2.32190 D84 2.10927 -0.00094 -0.12032 -0.04568 -0.16434 1.94493 D85 -2.00385 -0.00061 -0.14181 -0.04263 -0.18475 -2.18860 D86 0.01060 -0.00052 -0.14029 -0.03758 -0.17714 -0.16654 D87 -2.14058 -0.00004 -0.11867 -0.02774 -0.14299 -2.28357 D88 0.02950 0.00029 -0.14016 -0.02468 -0.16341 -0.13391 D89 2.04395 0.00038 -0.13865 -0.01963 -0.15579 1.88815 D90 1.61047 -0.00030 0.08169 -0.01407 0.06885 1.67932 D91 -2.61507 0.00015 0.06156 0.00322 0.06455 -2.55052 D92 -0.56783 0.00028 0.06397 0.01040 0.07393 -0.49391 D93 -2.61422 0.00004 0.08364 -0.00315 0.08298 -2.53124 D94 -0.55658 0.00049 0.06352 0.01414 0.07869 -0.47789 D95 1.49066 0.00062 0.06592 0.02132 0.08806 1.57872 D96 -0.94405 0.00010 -0.04841 0.01668 -0.03119 -0.97524 D97 -3.02173 0.00012 -0.05425 0.01730 -0.03641 -3.05814 D98 1.15437 0.00014 -0.04629 0.01606 -0.02969 1.12468 D99 -3.00641 0.00005 -0.06861 0.01037 -0.05877 -3.06518 D100 1.19909 0.00007 -0.07445 0.01099 -0.06399 1.13510 D101 -0.90800 0.00009 -0.06649 0.00975 -0.05727 -0.96527 D102 -2.95962 -0.00007 -0.03573 -0.03244 -0.07020 -3.02982 D103 -0.90244 -0.00040 -0.02622 -0.03536 -0.06245 -0.96489 D104 1.19595 0.00013 -0.03591 -0.02880 -0.06641 1.12954 D105 -0.88859 0.00023 -0.02522 -0.02883 -0.05485 -0.94344 D106 1.16859 -0.00011 -0.01571 -0.03175 -0.04710 1.12149 D107 -3.01621 0.00042 -0.02540 -0.02520 -0.05106 -3.06727 D108 1.03729 -0.00062 -0.02456 0.01357 -0.01222 1.02507 D109 -1.01908 -0.00092 -0.01573 -0.00363 -0.01937 -1.03845 D110 -3.08143 -0.00083 0.01197 -0.00706 0.00480 -3.07663 D111 -0.98899 -0.00090 0.00972 -0.00360 0.00522 -0.98377 D112 -3.04535 -0.00120 0.01856 -0.02080 -0.00193 -3.04728 D113 1.17547 -0.00112 0.04625 -0.02423 0.02224 1.19772 D114 -3.11286 -0.00045 0.00111 0.00415 0.00382 -3.10904 D115 1.11396 -0.00076 0.00995 -0.01306 -0.00333 1.11063 D116 -0.94840 -0.00067 0.03764 -0.01649 0.02084 -0.92756 D117 0.35409 0.00077 0.13306 0.06388 0.19448 0.54857 D118 -1.86004 0.00099 0.09950 0.06710 0.16615 -1.69389 D119 2.40899 0.00119 0.10765 0.06909 0.17563 2.58463 D120 -1.71607 0.00027 0.14852 0.05364 0.20132 -1.51475 D121 2.35299 0.00049 0.11495 0.05686 0.17299 2.52598 D122 0.33884 0.00069 0.12310 0.05886 0.18247 0.52131 D123 2.53805 0.00072 0.13065 0.05451 0.18278 2.72083 D124 0.32392 0.00094 0.09708 0.05773 0.15445 0.47837 D125 -1.69023 0.00113 0.10524 0.05973 0.16393 -1.52630 D126 0.62797 0.00084 0.11311 0.05427 0.16419 0.79216 D127 -1.52255 0.00081 0.13734 0.05499 0.19184 -1.33071 D128 2.72908 0.00025 0.13354 0.04536 0.17709 2.90616 D129 -1.46819 0.00107 0.10839 0.06019 0.16708 -1.30112 D130 2.66448 0.00103 0.13262 0.06091 0.19473 2.85920 D131 0.63291 0.00048 0.12882 0.05128 0.17998 0.81289 D132 2.73173 0.00104 0.11896 0.05640 0.17286 2.90459 D133 0.58122 0.00100 0.14319 0.05712 0.20051 0.78173 D134 -1.45034 0.00045 0.13938 0.04749 0.18575 -1.26459 Item Value Threshold Converged? Maximum Force 0.003738 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.473634 0.001800 NO RMS Displacement 0.098746 0.001200 NO Predicted change in Energy=-2.370620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.265949 0.309429 18.704787 2 16 0 3.943315 1.565226 20.073868 3 16 0 3.715593 -1.376715 18.546085 4 16 0 2.461430 0.318105 21.042971 5 16 0 1.870191 -0.893194 19.559827 6 7 0 6.622452 2.121309 18.190236 7 7 0 6.478158 -0.481134 16.844033 8 8 0 6.519996 -0.273727 19.670342 9 7 0 4.379951 1.338303 16.593757 10 6 0 5.776803 3.137886 17.483881 11 1 0 4.978588 3.390897 18.201295 12 1 0 6.359914 4.043342 17.255896 13 6 0 5.188738 2.522573 16.228603 14 1 0 6.020713 2.199724 15.589941 15 1 0 4.613919 3.259705 15.647768 16 6 0 6.651368 -1.952033 16.998636 17 1 0 5.719091 -2.456601 16.712463 18 1 0 6.879699 -2.190646 18.046642 19 1 0 7.471774 -2.308748 16.347308 20 6 0 2.955112 1.725996 16.700327 21 1 0 2.852693 2.545866 17.417110 22 1 0 2.370716 0.867005 17.053978 23 1 0 2.580966 2.050157 15.707965 24 6 0 7.814393 0.142609 17.033999 25 1 0 8.282318 -0.398209 17.868969 26 1 0 8.430734 -0.030373 16.132454 27 6 0 7.804924 1.650799 17.389892 28 1 0 7.958019 2.304095 16.514158 29 1 0 8.690468 1.784834 18.029273 30 6 0 4.500948 0.304575 15.543620 31 1 0 3.804280 -0.509182 15.783279 32 1 0 4.220624 0.724507 14.555951 33 6 0 5.938093 -0.208123 15.464624 34 1 0 6.598368 0.509488 14.955682 35 1 0 5.967918 -1.127194 14.864959 36 6 0 7.123233 2.758974 19.437040 37 1 0 7.845403 3.558029 19.188967 38 1 0 7.607736 1.997016 20.062314 39 1 0 6.278712 3.193228 19.987901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.280520 0.000000 3 S 2.296056 3.322800 0.000000 4 S 3.651371 2.165746 3.267993 0.000000 5 S 3.702509 3.256672 2.160319 2.004127 0.000000 6 N 2.321157 3.321908 4.562086 5.357587 5.791977 7 N 2.357295 4.587466 3.366126 5.865489 5.364578 8 O 1.686713 3.191217 3.216398 4.325082 4.692190 9 N 2.509985 3.514729 3.409439 4.951467 4.480630 10 C 3.122779 3.541605 5.075282 5.622275 5.985046 11 H 3.135527 2.812720 4.944104 4.883979 5.464538 12 H 4.151885 4.463404 6.167174 6.589195 7.059398 13 C 3.321966 4.153752 4.769206 5.956175 5.811822 14 H 3.720907 4.982346 5.181050 6.778239 6.523264 15 H 4.298213 4.786578 5.541084 6.511100 6.330783 16 C 3.153497 5.400159 3.368139 6.250260 5.526346 17 H 3.438839 5.534214 2.922726 6.088075 5.036444 18 H 3.047575 5.180595 3.305070 5.898552 5.391501 19 H 4.156707 6.430003 4.451089 7.352085 6.610734 20 C 3.371126 3.518973 3.689440 4.591778 4.026655 21 H 3.533210 3.034712 4.172029 4.273508 4.169375 22 H 3.379118 3.475676 3.011537 4.027603 3.102919 23 H 4.384086 4.599159 4.591922 5.610398 4.899526 24 C 3.051872 5.123464 4.625463 6.690057 6.541119 25 H 3.209022 5.248200 4.719209 6.668593 6.649766 26 H 4.092459 6.182039 5.465419 7.737390 7.451985 27 C 3.158261 4.703517 5.217782 6.608629 6.811870 28 H 4.003097 5.416208 5.972877 7.393699 7.520665 29 H 3.789521 5.173399 5.917083 7.073513 7.485360 30 C 3.252419 4.735330 3.529633 5.865379 4.948278 31 H 3.367761 4.767773 2.897167 5.491084 4.260339 32 H 4.298585 5.588481 4.537770 6.733599 5.760232 33 C 3.349372 5.326259 3.974986 6.594092 5.812731 34 H 3.983861 5.861717 4.975856 7.362470 6.746950 35 H 4.159437 6.203295 4.322720 7.249287 6.236017 36 C 3.160058 3.455786 5.432286 5.501751 6.399052 37 H 4.176292 4.469967 6.466864 6.551458 7.460167 38 H 3.189795 3.689790 5.369338 5.501354 6.444007 39 H 3.314871 2.848133 5.434408 4.893991 6.026371 6 7 8 9 10 6 N 0.000000 7 N 2.933562 0.000000 8 O 2.817341 2.834218 0.000000 9 N 2.861932 2.788451 4.079683 0.000000 10 C 1.499162 3.741471 4.119715 2.445816 0.000000 11 H 2.077081 4.368465 4.238338 2.675012 1.102653 12 H 2.153167 4.544721 4.948966 3.417004 1.100839 13 C 2.462631 3.326201 4.630023 1.479855 1.516626 14 H 2.670164 2.994829 4.797596 2.107556 2.127593 15 H 3.434282 4.347448 5.683254 2.154396 2.176799 16 C 4.244156 1.489110 3.157845 4.018653 5.187254 17 H 4.894603 2.120369 3.762372 4.026001 5.647717 18 H 4.322007 2.128364 2.537787 4.562137 5.470496 19 H 4.872692 2.138734 4.011203 4.787597 5.816403 20 C 3.978126 4.159799 5.052552 1.480483 3.251051 21 H 3.871570 4.757640 5.145510 2.113915 2.984186 22 H 4.576202 4.328121 5.036185 2.114462 4.116206 23 H 4.743452 4.783951 6.051184 2.127841 3.814500 24 C 2.583187 1.486831 2.966328 3.663180 3.650458 25 H 3.034195 2.076623 2.523137 4.457590 4.350846 26 H 3.483401 2.126519 4.028250 4.300571 4.348283 27 C 1.503386 2.569710 3.248891 3.530145 2.516651 28 H 2.150904 3.171168 4.321409 3.706974 2.528492 29 H 2.101384 3.381378 3.411998 4.565157 3.258473 30 C 3.847841 2.493546 4.630424 1.478520 3.663342 31 H 4.544779 2.876736 4.747612 2.097969 4.481518 32 H 4.574698 3.432980 5.695664 2.134194 4.101082 33 C 3.650145 1.506312 4.246290 2.468639 3.911417 34 H 3.613985 2.135803 4.779915 2.879514 3.738347 35 H 4.694534 2.143472 4.911711 3.404270 5.008611 36 C 1.487252 4.199774 3.100903 4.198590 2.402348 37 H 2.134769 4.866509 4.082987 4.865353 2.713474 38 H 2.119176 4.215982 2.548155 4.783658 3.361876 39 H 2.121030 4.839898 3.489820 4.308858 2.554425 11 12 13 14 15 11 H 0.000000 12 H 1.796531 0.000000 13 C 2.165563 2.177090 0.000000 14 H 3.053537 2.507866 1.097408 0.000000 15 H 2.582769 2.499732 1.100522 1.762377 0.000000 16 C 5.726385 6.007965 4.770151 4.429361 5.756583 17 H 6.079326 6.554024 5.030663 4.799208 5.918711 18 H 5.898454 6.305399 5.327199 5.103782 6.371395 19 H 6.491471 6.512358 5.344904 4.796405 6.297964 20 C 3.019811 4.155891 2.417881 3.294737 2.492346 21 H 2.418357 3.816938 2.621106 3.673515 2.596546 22 H 3.806227 5.103292 3.370965 4.152352 3.568529 23 H 3.709834 4.544152 2.700873 3.445020 2.366332 24 C 4.467185 4.168988 3.634137 3.087769 4.677708 25 H 5.038094 4.878409 4.559825 4.130143 5.636596 26 H 5.282282 4.705908 4.127628 3.328040 5.062372 27 C 3.416795 2.798262 2.992158 2.593175 3.975687 28 H 3.592294 2.475700 2.792523 2.149005 3.584247 29 H 4.048097 3.336234 4.006094 3.640065 4.946218 30 C 4.100824 4.512873 2.421110 2.429696 2.959121 31 H 4.736710 5.424513 3.362526 3.505443 3.857251 32 H 4.579594 4.783402 2.639707 2.546708 2.788185 33 C 4.622008 4.632660 2.932899 2.412521 3.716558 34 H 4.632516 4.223265 2.767652 1.895486 3.461317 35 H 5.702898 5.710050 3.973342 3.405403 4.657357 36 C 2.554583 2.643794 3.753961 4.040852 4.572305 37 H 3.036784 2.485754 4.110206 4.257638 4.803289 38 H 3.509802 3.690595 4.563452 4.749932 5.481381 39 H 2.218413 2.862366 3.971164 4.516156 4.648948 16 17 18 19 20 16 C 0.000000 17 H 1.098010 0.000000 18 H 1.098812 1.788233 0.000000 19 H 1.106589 1.796411 1.803396 0.000000 20 C 5.222949 5.013367 5.705701 6.066631 0.000000 21 H 5.902216 5.808395 6.248810 6.785842 1.093826 22 H 5.125819 4.730181 5.537647 6.050254 1.097476 23 H 5.852480 5.582805 6.475563 6.582462 1.108985 24 C 2.396123 3.354038 2.709830 2.568674 5.121627 25 H 2.414921 3.484913 2.282923 2.573440 5.852956 26 H 2.758476 3.684562 3.276676 2.481282 5.778386 27 C 3.803179 4.656216 4.005504 4.108039 4.899167 28 H 4.478469 5.264632 4.869700 4.641400 5.039637 29 H 4.379990 5.343486 4.368481 4.590385 5.887604 30 C 3.440009 3.236381 4.260247 4.037472 2.397503 31 H 3.415381 2.884844 4.172330 4.123964 2.560876 32 H 4.363381 4.124972 5.268180 4.793700 2.683814 33 C 2.429645 2.580837 3.388781 2.746622 3.763769 34 H 3.199305 3.557681 4.113867 3.262194 4.218649 35 H 2.387476 2.289652 3.476404 2.419713 4.537209 36 C 5.325604 6.049559 5.146965 5.945564 5.092139 37 H 6.048475 6.843249 5.940097 6.529448 5.784862 38 H 5.088787 5.884147 4.704198 5.688529 5.746592 39 H 5.962238 6.554559 5.754630 6.704405 4.899718 21 22 23 24 25 21 H 0.000000 22 H 1.784025 0.000000 23 H 1.800205 1.804384 0.000000 24 C 5.526381 5.491700 5.725894 0.000000 25 H 6.192946 6.100165 6.570376 1.099369 0.000000 26 H 6.277092 6.195023 6.223229 1.105705 1.781239 27 C 5.032542 5.500708 5.502554 1.549641 2.157743 28 H 5.190195 5.794358 5.443080 2.227753 3.040252 29 H 5.918913 6.460099 6.541016 2.110682 2.226648 30 C 3.354116 2.671216 2.600076 3.636810 4.494431 31 H 3.592804 2.358744 2.837672 4.250899 4.941178 32 H 3.657160 3.111689 2.402700 4.403919 5.360404 33 C 4.573439 4.050694 4.053313 2.471124 3.363390 34 H 4.922961 4.733256 4.367964 2.435717 3.485231 35 H 5.450639 4.659237 4.719921 3.118751 3.861598 36 C 4.728958 5.643133 5.919511 3.619070 3.710813 37 H 5.393617 6.463126 6.488864 4.038556 4.193460 38 H 5.468891 6.144379 6.650683 3.556996 3.317066 39 H 4.331934 5.412177 5.770424 4.515543 4.626309 26 27 28 29 30 26 H 0.000000 27 C 2.190692 0.000000 28 H 2.412239 1.103243 0.000000 29 H 2.638249 1.100437 1.761161 0.000000 30 C 3.987748 4.017126 4.109910 5.091338 0.000000 31 H 4.664253 4.822021 5.069740 5.846524 1.097717 32 H 4.558533 4.662237 4.505307 5.759147 1.109240 33 C 2.586667 3.263021 3.390112 4.257331 1.527903 34 H 2.243614 2.946820 2.738268 3.930694 2.187883 35 H 2.979097 4.179369 4.295824 5.089702 2.159292 36 C 4.517776 2.425606 3.073601 2.320988 5.297091 37 H 4.749896 2.622181 2.956287 2.281062 5.921056 38 H 4.497936 2.701959 3.578604 2.313133 5.738910 39 H 5.466925 3.384975 3.959484 3.411212 5.590742 31 32 33 34 35 31 H 0.000000 32 H 1.789320 0.000000 33 C 2.178380 2.155269 0.000000 34 H 3.086995 2.420679 1.099977 0.000000 35 H 2.430345 2.564627 1.097806 1.756253 0.000000 36 C 5.919989 6.032349 5.097873 5.041651 6.110726 37 H 6.668703 6.529373 5.629605 5.363711 6.646300 38 H 6.249596 6.588766 5.365547 5.413802 6.281893 39 H 6.124500 6.311608 5.669677 5.712081 6.708738 36 37 38 39 36 C 0.000000 37 H 1.105241 0.000000 38 H 1.098312 1.804433 0.000000 39 H 1.097834 1.796078 1.789626 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 0.025630 0.136993 -0.553848 2 16 0 1.580394 1.648538 0.152351 3 16 0 1.517283 -1.607861 -0.505589 4 16 0 3.579602 0.913109 -0.238505 5 16 0 3.443935 -1.019453 0.274646 6 7 0 -1.735222 1.555570 -0.029626 7 7 0 -1.832628 -1.310343 -0.648370 8 8 0 -0.261890 0.484792 -2.179077 9 7 0 -0.741433 -0.439602 1.765457 10 6 0 -1.711399 1.783652 1.451893 11 1 0 -0.724972 2.233037 1.654030 12 1 0 -2.500283 2.489938 1.753003 13 6 0 -1.848353 0.455153 2.170564 14 1 0 -2.799763 0.002477 1.863633 15 1 0 -1.901121 0.588973 3.261645 16 6 0 -1.552530 -2.352707 -1.674270 17 1 0 -0.879484 -3.107475 -1.246533 18 1 0 -1.066625 -1.893821 -2.546456 19 1 0 -2.494803 -2.841872 -1.986326 20 6 0 0.348401 -0.361959 2.764489 21 1 0 0.665429 0.678692 2.878468 22 1 0 1.201348 -0.959537 2.418315 23 1 0 -0.010008 -0.750846 3.739249 24 6 0 -2.903819 -0.433789 -1.191389 25 1 0 -2.662630 -0.287900 -2.254007 26 1 0 -3.873274 -0.962529 -1.135065 27 6 0 -3.022210 0.964577 -0.534165 28 1 0 -3.797320 1.011312 0.249522 29 1 0 -3.370698 1.618674 -1.347599 30 6 0 -1.220221 -1.837378 1.710648 31 1 0 -0.356066 -2.487435 1.521844 32 1 0 -1.670380 -2.128462 2.681751 33 6 0 -2.275940 -1.995815 0.617559 34 1 0 -3.247539 -1.583988 0.927954 35 1 0 -2.445966 -3.062743 0.422791 36 6 0 -1.539953 2.879107 -0.679272 37 1 0 -2.425694 3.517882 -0.509018 38 1 0 -1.385190 2.732659 -1.756718 39 1 0 -0.654608 3.367177 -0.251261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4132065 0.2416649 0.2229148 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2427.5755028778 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53286 LenP2D= 107174. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 4.56D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999956 -0.006586 0.003147 0.005851 Ang= -1.07 deg. ExpMin= 3.30D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 19217883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1042 307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1675 992. Error on total polarization charges = 0.02086 SCF Done: E(RMN15L) = -2255.48160855 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0238 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53286 LenP2D= 107174. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000079630 -0.000169219 -0.002208867 2 16 -0.000198536 0.003948631 0.000123727 3 16 -0.000713271 -0.000777331 -0.001438064 4 16 -0.000539620 -0.002389390 0.000359864 5 16 -0.000767476 0.000828274 -0.000779980 6 7 -0.004197600 -0.000107610 0.000607922 7 7 -0.001296023 -0.002480997 -0.003881910 8 8 0.000497209 -0.000010357 0.001261885 9 7 -0.002160382 -0.002862229 0.001853085 10 6 0.000609318 -0.007047252 0.001596711 11 1 -0.000952725 0.003293039 -0.001121383 12 1 0.003151829 0.002247464 -0.000999848 13 6 0.007576826 0.001490570 0.002721894 14 1 -0.001310027 0.002161086 -0.001736052 15 1 -0.004005733 0.000714206 -0.000193016 16 6 0.000680840 -0.001600924 -0.000360420 17 1 -0.001803497 0.000202019 -0.000109814 18 1 0.000667881 0.000831099 0.000043606 19 1 -0.000028205 -0.000081730 -0.000826603 20 6 0.000076180 -0.000593125 -0.002584749 21 1 -0.000435864 0.002790856 0.002295948 22 1 -0.000811724 -0.001250435 0.001463419 23 1 0.000169345 -0.000096126 0.000845408 24 6 -0.000029176 0.001523356 0.002721281 25 1 -0.000378318 -0.000591920 0.000596951 26 1 0.001857801 0.000897599 0.000016129 27 6 0.003561988 -0.000895179 -0.000472686 28 1 -0.003007140 -0.000804974 -0.001373002 29 1 0.001652515 0.002612996 -0.002092175 30 6 0.004979792 0.001115741 -0.005259446 31 1 -0.001174509 -0.001730674 0.001952485 32 1 -0.001758359 0.000200655 -0.000211071 33 6 -0.000758828 0.000610577 0.006411672 34 1 0.000502106 0.000334083 0.000607495 35 1 0.000409690 -0.002354341 -0.000997986 36 6 0.000192504 -0.000275490 0.001294549 37 1 0.000066403 0.000604494 -0.000484899 38 1 0.000589615 -0.000139888 -0.000248423 39 1 -0.000994456 -0.000147553 0.000606364 ------------------------------------------------------------------- Cartesian Forces: Max 0.007576826 RMS 0.002008373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004676985 RMS 0.001121276 Search for a local minimum. Step number 15 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -2.59D-03 DEPred=-2.37D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.20D+00 DXNew= 5.0454D+00 3.5850D+00 Trust test= 1.09D+00 RLast= 1.20D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00649 0.00680 0.00840 0.00873 Eigenvalues --- 0.01118 0.01302 0.01373 0.01637 0.01937 Eigenvalues --- 0.02258 0.02440 0.02807 0.03222 0.03361 Eigenvalues --- 0.03565 0.04187 0.04457 0.04648 0.05043 Eigenvalues --- 0.05528 0.05610 0.05769 0.05834 0.05940 Eigenvalues --- 0.06041 0.06062 0.06177 0.06246 0.06295 Eigenvalues --- 0.06483 0.06793 0.06955 0.07055 0.07334 Eigenvalues --- 0.07545 0.07603 0.07920 0.08043 0.08392 Eigenvalues --- 0.08672 0.08863 0.09391 0.09411 0.09529 Eigenvalues --- 0.09591 0.09675 0.09906 0.10283 0.10479 Eigenvalues --- 0.11072 0.11503 0.12286 0.12884 0.13409 Eigenvalues --- 0.14577 0.15890 0.15960 0.15988 0.15998 Eigenvalues --- 0.16000 0.16005 0.16026 0.16052 0.16220 Eigenvalues --- 0.16414 0.16565 0.17571 0.18077 0.18393 Eigenvalues --- 0.19398 0.21086 0.21654 0.22026 0.24210 Eigenvalues --- 0.30814 0.32137 0.32378 0.34052 0.34952 Eigenvalues --- 0.36245 0.36751 0.37805 0.38076 0.38922 Eigenvalues --- 0.44252 0.47799 0.49382 0.50652 0.52591 Eigenvalues --- 0.52793 0.53005 0.53249 0.53363 0.53430 Eigenvalues --- 0.53461 0.53549 0.53708 0.53876 0.53931 Eigenvalues --- 0.54011 0.54462 0.54896 0.55083 0.55140 Eigenvalues --- 0.55341 0.55487 0.55660 0.55806 0.55945 Eigenvalues --- 0.77835 RFO step: Lambda=-2.84940778D-03 EMin= 1.40117341D-03 Quartic linear search produced a step of 0.10384. Iteration 1 RMS(Cart)= 0.04332833 RMS(Int)= 0.00105768 Iteration 2 RMS(Cart)= 0.00140495 RMS(Int)= 0.00029903 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00029903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30956 0.00202 -0.00337 -0.00452 -0.00783 4.30173 R2 4.33892 0.00085 -0.00219 -0.00263 -0.00476 4.33415 R3 4.38635 0.00030 0.00225 0.01209 0.01429 4.40064 R4 4.45464 -0.00050 0.00295 0.00424 0.00708 4.46172 R5 3.18743 0.00110 -0.00027 0.00107 0.00079 3.18822 R6 4.09267 0.00210 -0.00039 0.00953 0.00910 4.10177 R7 4.08241 -0.00009 0.00040 0.00378 0.00415 4.08657 R8 3.78725 0.00020 0.00078 0.00302 0.00374 3.79099 R9 2.83301 -0.00325 0.00101 -0.00130 -0.00013 2.83287 R10 2.84099 0.00239 -0.00059 0.00239 0.00170 2.84268 R11 2.81050 0.00095 -0.00032 0.00188 0.00156 2.81206 R12 2.81401 0.00046 -0.00108 -0.00246 -0.00354 2.81047 R13 2.80970 0.00315 -0.00244 -0.00163 -0.00417 2.80553 R14 2.84652 -0.00468 -0.00088 -0.01040 -0.01164 2.83488 R15 2.79652 0.00338 -0.00093 0.00508 0.00422 2.80074 R16 2.79771 0.00133 -0.00049 0.00409 0.00360 2.80131 R17 2.79400 0.00267 0.00010 0.00848 0.00891 2.80291 R18 2.08371 0.00072 -0.00051 -0.00041 -0.00093 2.08279 R19 2.08028 0.00373 -0.00122 0.00168 0.00046 2.08074 R20 2.86601 -0.00285 0.00051 0.00457 0.00548 2.87149 R21 2.07380 -0.00062 -0.00108 -0.00346 -0.00454 2.06926 R22 2.07969 0.00267 -0.00112 0.00008 -0.00104 2.07865 R23 2.07494 0.00147 -0.00031 0.00160 0.00129 2.07623 R24 2.07645 0.00000 -0.00017 0.00043 0.00026 2.07671 R25 2.09115 0.00049 -0.00023 0.00082 0.00059 2.09174 R26 2.06703 0.00364 -0.00093 0.00207 0.00114 2.06818 R27 2.07393 0.00188 -0.00062 0.00009 -0.00053 2.07340 R28 2.09568 -0.00084 -0.00009 -0.00052 -0.00062 2.09506 R29 2.07751 0.00058 -0.00030 0.00073 0.00043 2.07794 R30 2.08948 0.00088 -0.00014 0.00119 0.00105 2.09053 R31 2.92840 0.00041 -0.00128 -0.00462 -0.00601 2.92239 R32 2.08483 0.00020 -0.00037 -0.00041 -0.00078 2.08405 R33 2.07952 0.00043 -0.00015 0.00093 0.00078 2.08031 R34 2.07439 0.00246 -0.00046 0.00263 0.00217 2.07656 R35 2.09616 0.00071 -0.00036 -0.00006 -0.00042 2.09574 R36 2.88732 0.00027 -0.00171 -0.00124 -0.00301 2.88431 R37 2.07866 0.00024 -0.00050 -0.00039 -0.00089 2.07777 R38 2.07455 0.00253 -0.00065 0.00197 0.00132 2.07588 R39 2.08860 0.00059 -0.00046 0.00019 -0.00027 2.08834 R40 2.07551 0.00022 -0.00024 0.00025 0.00001 2.07552 R41 2.07461 0.00101 -0.00045 0.00049 0.00004 2.07465 A1 1.62509 0.00121 -0.00004 0.00199 0.00163 1.62673 A2 1.61299 -0.00083 0.00051 0.00315 0.00415 1.61714 A3 2.84658 -0.00029 -0.00039 0.00181 0.00105 2.84763 A4 1.85243 -0.00008 -0.00048 -0.00396 -0.00438 1.84805 A5 2.83222 -0.00175 0.00153 -0.00590 -0.00483 2.82739 A6 1.61720 -0.00162 0.00283 0.00106 0.00432 1.62152 A7 1.86261 0.00112 -0.00201 -0.00182 -0.00376 1.85885 A8 1.35541 0.00072 -0.00264 -0.00624 -0.00961 1.34580 A9 1.53307 0.00039 0.00030 0.00542 0.00600 1.53906 A10 1.52437 0.00039 -0.00043 0.00050 0.00016 1.52453 A11 1.92663 -0.00251 0.00288 -0.00014 0.00290 1.92954 A12 1.96059 -0.00054 0.00065 0.00144 0.00227 1.96286 A13 1.79133 0.00092 -0.00001 0.00071 0.00053 1.79186 A14 1.80343 -0.00046 0.00068 -0.00031 0.00025 1.80368 A15 1.87980 -0.00081 -0.00279 0.00032 -0.00268 1.87712 A16 1.91068 0.00012 0.00075 0.00598 0.00635 1.91702 A17 1.92370 0.00090 -0.00125 -0.00238 -0.00341 1.92029 A18 1.98784 0.00029 0.00288 -0.00611 -0.00311 1.98473 A19 1.86940 -0.00054 -0.00036 -0.00146 -0.00182 1.86758 A20 1.89193 0.00006 0.00071 0.00340 0.00428 1.89621 A21 1.88507 0.00112 -0.00100 -0.00011 -0.00097 1.88411 A22 1.79323 0.00001 -0.00251 0.00056 -0.00233 1.79091 A23 2.06883 -0.00150 0.00259 -0.00299 -0.00065 2.06819 A24 1.87191 0.00058 0.00252 0.01033 0.01308 1.88498 A25 1.89210 -0.00065 0.00102 0.00284 0.00412 1.89622 A26 1.94248 0.00069 -0.00261 -0.00914 -0.01181 1.93068 A27 1.91154 -0.00003 0.00026 -0.01145 -0.01110 1.90044 A28 1.91721 -0.00149 0.00226 0.01835 0.02098 1.93819 A29 1.88912 0.00213 -0.00001 0.00185 0.00170 1.89083 A30 1.83111 0.00029 -0.00211 0.00564 0.00355 1.83466 A31 1.93535 0.00021 0.00071 -0.00458 -0.00346 1.93189 A32 1.91090 0.00072 0.00172 0.02068 0.02177 1.93266 A33 1.90653 -0.00030 0.00071 -0.00526 -0.00471 1.90182 A34 1.92934 -0.00123 -0.00047 -0.00508 -0.00552 1.92382 A35 1.94731 0.00030 -0.00063 -0.01052 -0.01105 1.93626 A36 1.90960 -0.00214 0.00007 0.00429 0.00367 1.91328 A37 1.89918 0.00022 0.00101 0.01096 0.01188 1.91105 A38 1.96144 0.00018 0.00225 -0.00799 -0.00542 1.95602 A39 1.88292 0.00209 -0.00089 0.01162 0.01074 1.89366 A40 1.94724 0.00040 -0.00168 -0.01240 -0.01388 1.93336 A41 1.86072 -0.00059 -0.00080 -0.00522 -0.00607 1.85465 A42 1.90508 -0.00122 0.00022 -0.00420 -0.00398 1.90110 A43 1.91526 -0.00090 0.00068 -0.00223 -0.00155 1.91371 A44 1.92148 0.00013 0.00021 0.00127 0.00148 1.92296 A45 1.90204 0.00097 -0.00043 0.00247 0.00204 1.90408 A46 1.90492 0.00055 -0.00040 0.00148 0.00108 1.90600 A47 1.91486 0.00048 -0.00029 0.00121 0.00092 1.91578 A48 1.91088 -0.00004 -0.00033 -0.00100 -0.00133 1.90955 A49 1.90785 -0.00014 -0.00017 0.00207 0.00190 1.90975 A50 1.91434 0.00040 0.00011 0.00065 0.00075 1.91509 A51 1.90249 -0.00032 0.00069 0.00069 0.00138 1.90387 A52 1.91315 -0.00022 0.00024 -0.00176 -0.00152 1.91162 A53 1.91504 0.00031 -0.00054 -0.00063 -0.00117 1.91387 A54 1.84750 0.00014 0.00094 0.00831 0.00964 1.85714 A55 1.90832 0.00069 0.00060 0.00205 0.00333 1.91166 A56 2.01766 -0.00000 -0.00370 -0.01182 -0.01756 2.00011 A57 1.88079 -0.00006 0.00089 0.00176 0.00234 1.88312 A58 1.88278 0.00054 0.00057 0.00928 0.01057 1.89335 A59 1.92082 -0.00126 0.00101 -0.00792 -0.00650 1.91432 A60 2.01713 -0.00042 -0.00176 -0.00708 -0.01053 2.00661 A61 1.92453 -0.00040 0.00164 -0.00110 0.00090 1.92543 A62 1.86034 0.00055 0.00056 0.00913 0.01030 1.87063 A63 1.97487 0.00005 0.00232 -0.00233 0.00050 1.97538 A64 1.82045 0.00057 -0.00245 0.00576 0.00383 1.82428 A65 1.85190 -0.00023 -0.00058 -0.00271 -0.00353 1.84836 A66 1.88735 -0.00035 0.00018 -0.01123 -0.01110 1.87625 A67 1.92522 -0.00065 0.00148 0.00241 0.00422 1.92944 A68 1.92656 0.00002 -0.00077 0.01432 0.01276 1.93932 A69 1.89089 -0.00005 -0.00011 -0.00334 -0.00350 1.88739 A70 1.93851 -0.00098 -0.00003 -0.01348 -0.01296 1.92555 A71 1.89516 0.00198 -0.00071 0.01092 0.00999 1.90515 A72 1.92912 -0.00099 -0.00428 -0.00319 -0.00805 1.92107 A73 1.90364 0.00024 -0.00028 -0.00562 -0.00605 1.89759 A74 1.91638 -0.00039 0.00212 0.00183 0.00448 1.92085 A75 1.94939 0.00075 0.00079 0.00128 0.00196 1.95135 A76 1.91210 0.00041 0.00212 0.00581 0.00828 1.92038 A77 1.85160 0.00002 -0.00019 0.00005 -0.00025 1.85135 A78 1.91965 -0.00045 0.00033 -0.00116 -0.00084 1.91882 A79 1.90535 -0.00010 0.00018 -0.00032 -0.00014 1.90521 A80 1.90839 -0.00021 0.00029 0.00022 0.00051 1.90891 A81 1.91889 0.00020 -0.00016 -0.00027 -0.00042 1.91846 A82 1.90635 0.00036 -0.00029 0.00116 0.00088 1.90722 A83 1.90509 0.00021 -0.00036 0.00038 0.00002 1.90511 D1 0.36930 0.00060 -0.00420 -0.00130 -0.00548 0.36382 D2 -3.06635 -0.00112 -0.00245 -0.00584 -0.00864 -3.07499 D3 2.28555 -0.00141 0.00550 0.01182 0.01754 2.30309 D4 -1.52264 -0.00096 -0.00200 0.00057 -0.00138 -1.52402 D5 0.07526 -0.00032 0.00260 -0.00145 0.00113 0.07639 D6 -1.80945 0.00044 -0.00053 -0.01259 -0.01326 -1.82270 D7 -2.78892 0.00014 0.00213 -0.00447 -0.00221 -2.79113 D8 1.95804 0.00017 0.00175 -0.00525 -0.00352 1.95452 D9 -1.10142 0.00093 0.00365 0.02014 0.02372 -1.07771 D10 3.01189 0.00102 0.00141 0.02371 0.02531 3.03720 D11 0.93242 0.00031 0.00084 0.01729 0.01820 0.95062 D12 0.78508 0.00049 0.00668 0.03114 0.03775 0.82283 D13 -1.38479 0.00058 0.00444 0.03471 0.03934 -1.34545 D14 2.81893 -0.00013 0.00387 0.02829 0.03223 2.85116 D15 1.79903 0.00069 0.00456 0.02450 0.02890 1.82793 D16 -0.37085 0.00078 0.00231 0.02807 0.03050 -0.34035 D17 -2.45031 0.00007 0.00175 0.02165 0.02338 -2.42693 D18 -2.95265 0.00098 0.00414 0.02402 0.02798 -2.92467 D19 1.16066 0.00107 0.00190 0.02759 0.02958 1.19023 D20 -0.91881 0.00036 0.00133 0.02116 0.02246 -0.89635 D21 -2.72883 0.00053 0.00094 -0.00196 -0.00113 -2.72996 D22 1.57939 -0.00056 -0.00035 -0.01374 -0.01435 1.56504 D23 -0.56998 -0.00052 0.00339 -0.00044 0.00316 -0.56682 D24 -0.81147 -0.00109 0.01023 0.01128 0.02151 -0.78997 D25 -2.78644 -0.00217 0.00895 -0.00050 0.00829 -2.77815 D26 1.34737 -0.00214 0.01268 0.01280 0.02580 1.37317 D27 2.59184 0.00039 0.00861 0.01513 0.02410 2.61594 D28 0.61687 -0.00069 0.00732 0.00336 0.01088 0.62775 D29 -1.53250 -0.00066 0.01106 0.01666 0.02839 -1.50411 D30 1.04953 0.00011 0.00811 0.00944 0.01760 1.06713 D31 -0.92543 -0.00098 0.00683 -0.00234 0.00437 -0.92105 D32 -3.07481 -0.00095 0.01056 0.01096 0.02189 -3.05292 D33 -0.72896 -0.00137 0.00546 0.00356 0.00895 -0.72001 D34 -0.51841 -0.00057 0.00037 0.00343 0.00380 -0.51461 D35 0.71651 0.00193 -0.00420 -0.00485 -0.00907 0.70744 D36 1.03943 0.00046 -0.00578 0.01543 0.00990 1.04933 D37 3.09565 0.00038 -0.00579 0.01013 0.00462 3.10027 D38 -1.03140 0.00139 -0.00495 0.00801 0.00335 -1.02805 D39 -3.12120 0.00023 -0.00492 0.01930 0.01403 -3.10717 D40 -1.06498 0.00014 -0.00493 0.01400 0.00875 -1.05623 D41 1.09116 0.00115 -0.00409 0.01189 0.00748 1.09863 D42 -1.02959 0.00011 -0.00258 0.01883 0.01624 -1.01335 D43 1.02662 0.00003 -0.00258 0.01354 0.01097 1.03759 D44 -3.10042 0.00104 -0.00175 0.01142 0.00969 -3.09073 D45 0.05523 -0.00125 -0.01159 -0.05478 -0.06641 -0.01118 D46 2.32228 -0.00192 -0.00833 -0.06534 -0.07405 2.24823 D47 -1.95824 -0.00209 -0.00790 -0.06411 -0.07213 -2.03036 D48 -2.05012 -0.00049 -0.01048 -0.05540 -0.06545 -2.11558 D49 0.21693 -0.00116 -0.00722 -0.06597 -0.07310 0.14383 D50 2.21959 -0.00133 -0.00679 -0.06474 -0.07117 2.14842 D51 2.15421 -0.00004 -0.01225 -0.05208 -0.06416 2.09005 D52 -1.86192 -0.00071 -0.00899 -0.06264 -0.07180 -1.93373 D53 0.14074 -0.00089 -0.00856 -0.06142 -0.06988 0.07087 D54 3.04588 0.00079 -0.00063 0.02301 0.02232 3.06820 D55 0.93907 0.00090 -0.00076 0.02427 0.02345 0.96251 D56 -1.14402 0.00082 -0.00060 0.02387 0.02320 -1.12082 D57 -1.19698 -0.00000 -0.00489 0.02129 0.01630 -1.18068 D58 2.97939 0.00010 -0.00501 0.02254 0.01743 2.99682 D59 0.89630 0.00003 -0.00486 0.02214 0.01719 0.91349 D60 0.95503 0.00006 -0.00124 0.01504 0.01396 0.96899 D61 -1.15178 0.00017 -0.00136 0.01629 0.01509 -1.13669 D62 3.04832 0.00010 -0.00121 0.01589 0.01484 3.06316 D63 1.37112 -0.00122 0.01050 -0.00580 0.00478 1.37590 D64 -0.71220 -0.00112 0.01048 -0.00493 0.00563 -0.70656 D65 -2.82147 -0.00123 0.01027 -0.00581 0.00454 -2.81693 D66 -2.99027 -0.00044 0.00836 -0.00046 0.00772 -2.98255 D67 1.20961 -0.00034 0.00834 0.00041 0.00857 1.21817 D68 -0.89967 -0.00044 0.00813 -0.00047 0.00748 -0.89219 D69 -0.89104 0.00035 0.00723 -0.00392 0.00340 -0.88764 D70 -2.97436 0.00045 0.00721 -0.00305 0.00425 -2.97010 D71 1.19955 0.00035 0.00700 -0.00393 0.00316 1.20272 D72 1.27230 0.00100 -0.01747 -0.02545 -0.04304 1.22926 D73 -2.98923 0.00134 -0.01566 -0.01802 -0.03350 -3.02273 D74 -0.81049 0.00022 -0.01665 -0.03598 -0.05258 -0.86307 D75 -0.71232 -0.00048 -0.01626 -0.02953 -0.04596 -0.75828 D76 1.30934 -0.00013 -0.01445 -0.02211 -0.03643 1.27291 D77 -2.79511 -0.00125 -0.01544 -0.04007 -0.05550 -2.85061 D78 -2.77919 -0.00043 -0.01761 -0.03413 -0.05219 -2.83138 D79 -0.75753 -0.00008 -0.01581 -0.02671 -0.04265 -0.80019 D80 1.42121 -0.00120 -0.01679 -0.04466 -0.06173 1.35947 D81 -0.21043 -0.00059 -0.01849 -0.01739 -0.03582 -0.24625 D82 1.93922 -0.00014 -0.02061 -0.02167 -0.04260 1.89662 D83 -2.32190 -0.00020 -0.01981 -0.02378 -0.04385 -2.36575 D84 1.94493 -0.00077 -0.01706 -0.01734 -0.03404 1.91089 D85 -2.18860 -0.00032 -0.01918 -0.02162 -0.04082 -2.22942 D86 -0.16654 -0.00038 -0.01839 -0.02372 -0.04207 -0.20861 D87 -2.28357 -0.00007 -0.01485 -0.00830 -0.02246 -2.30603 D88 -0.13391 0.00038 -0.01697 -0.01257 -0.02924 -0.16315 D89 1.88815 0.00032 -0.01618 -0.01468 -0.03049 1.85766 D90 1.67932 -0.00202 0.00715 0.05970 0.06691 1.74622 D91 -2.55052 -0.00060 0.00670 0.08244 0.08907 -2.46145 D92 -0.49391 -0.00107 0.00768 0.07823 0.08591 -0.40800 D93 -2.53124 -0.00033 0.00862 0.06608 0.07481 -2.45643 D94 -0.47789 0.00109 0.00817 0.08882 0.09697 -0.38092 D95 1.57872 0.00061 0.00914 0.08461 0.09381 1.67254 D96 -0.97524 -0.00014 -0.00324 0.00926 0.00622 -0.96902 D97 -3.05814 0.00036 -0.00378 0.00778 0.00419 -3.05395 D98 1.12468 -0.00019 -0.00308 0.00687 0.00399 1.12866 D99 -3.06518 0.00041 -0.00610 -0.00738 -0.01368 -3.07886 D100 1.13510 0.00090 -0.00664 -0.00887 -0.01571 1.11939 D101 -0.96527 0.00036 -0.00595 -0.00977 -0.01591 -0.98118 D102 -3.02982 -0.00008 -0.00729 0.00411 -0.00370 -3.03352 D103 -0.96489 -0.00071 -0.00648 -0.00526 -0.01214 -0.97703 D104 1.12954 0.00134 -0.00690 0.01908 0.01159 1.14113 D105 -0.94344 0.00031 -0.00570 0.00205 -0.00379 -0.94723 D106 1.12149 -0.00033 -0.00489 -0.00732 -0.01223 1.10926 D107 -3.06727 0.00172 -0.00530 0.01702 0.01150 -3.05577 D108 1.02507 -0.00150 -0.00127 -0.05306 -0.05466 0.97040 D109 -1.03845 -0.00177 -0.00201 -0.07522 -0.07736 -1.11581 D110 -3.07663 -0.00255 0.00050 -0.06896 -0.06865 3.13790 D111 -0.98377 -0.00157 0.00054 -0.06898 -0.06853 -1.05229 D112 -3.04728 -0.00184 -0.00020 -0.09114 -0.09123 -3.13851 D113 1.19772 -0.00262 0.00231 -0.08489 -0.08252 1.11520 D114 -3.10904 -0.00053 0.00040 -0.05151 -0.05139 3.12275 D115 1.11063 -0.00080 -0.00035 -0.07367 -0.07409 1.03654 D116 -0.92756 -0.00158 0.00216 -0.06742 -0.06538 -0.99294 D117 0.54857 0.00049 0.02019 0.06195 0.08156 0.63012 D118 -1.69389 0.00140 0.01725 0.07232 0.08944 -1.60444 D119 2.58463 0.00132 0.01824 0.07325 0.09114 2.67577 D120 -1.51475 -0.00008 0.02090 0.05210 0.07282 -1.44193 D121 2.52598 0.00084 0.01796 0.06247 0.08071 2.60669 D122 0.52131 0.00076 0.01895 0.06340 0.08241 0.60372 D123 2.72083 0.00037 0.01898 0.04901 0.06753 2.78836 D124 0.47837 0.00129 0.01604 0.05937 0.07542 0.55379 D125 -1.52630 0.00120 0.01702 0.06031 0.07712 -1.44918 D126 0.79216 0.00016 0.01705 0.01842 0.03473 0.82689 D127 -1.33071 0.00003 0.01992 0.02694 0.04666 -1.28405 D128 2.90616 -0.00070 0.01839 0.02244 0.04050 2.94666 D129 -1.30112 0.00122 0.01735 0.03184 0.04876 -1.25236 D130 2.85920 0.00110 0.02022 0.04036 0.06069 2.91989 D131 0.81289 0.00036 0.01869 0.03586 0.05453 0.86742 D132 2.90459 0.00062 0.01795 0.03715 0.05461 2.95920 D133 0.78173 0.00050 0.02082 0.04567 0.06654 0.84827 D134 -1.26459 -0.00024 0.01929 0.04118 0.06038 -1.20421 Item Value Threshold Converged? Maximum Force 0.004677 0.000450 NO RMS Force 0.001121 0.000300 NO Maximum Displacement 0.208709 0.001800 NO RMS Displacement 0.043416 0.001200 NO Predicted change in Energy=-1.808886D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.259008 0.309567 18.708136 2 16 0 3.941502 1.574818 20.066519 3 16 0 3.703606 -1.368297 18.547502 4 16 0 2.436799 0.343334 21.031227 5 16 0 1.851767 -0.877134 19.550465 6 7 0 6.632979 2.113876 18.179365 7 7 0 6.488100 -0.488990 16.857149 8 8 0 6.500311 -0.279703 19.687085 9 7 0 4.379464 1.347818 16.588809 10 6 0 5.784402 3.143015 17.495213 11 1 0 5.007463 3.409644 18.230085 12 1 0 6.376520 4.040722 17.258786 13 6 0 5.146633 2.567503 16.241817 14 1 0 5.941694 2.310168 15.534223 15 1 0 4.520803 3.321009 15.741312 16 6 0 6.630102 -1.962293 17.002368 17 1 0 5.692424 -2.443039 16.691290 18 1 0 6.830836 -2.212335 18.053499 19 1 0 7.456996 -2.330794 16.365432 20 6 0 2.941883 1.696404 16.685344 21 1 0 2.812700 2.511080 17.404646 22 1 0 2.376564 0.821202 17.029255 23 1 0 2.566804 2.015956 15.692205 24 6 0 7.824144 0.123574 17.066568 25 1 0 8.267161 -0.386552 17.934106 26 1 0 8.465826 -0.079524 16.188611 27 6 0 7.797928 1.643206 17.352182 28 1 0 7.894131 2.257793 16.441544 29 1 0 8.710142 1.829481 17.939583 30 6 0 4.537635 0.304437 15.546540 31 1 0 3.862247 -0.523646 15.802742 32 1 0 4.240017 0.698071 14.553362 33 6 0 5.980081 -0.189768 15.477716 34 1 0 6.643932 0.551623 15.010214 35 1 0 6.039929 -1.089788 14.850742 36 6 0 7.155419 2.738671 19.424783 37 1 0 7.866091 3.546263 19.171829 38 1 0 7.659531 1.972132 20.028595 39 1 0 6.319725 3.158295 19.999951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.276376 0.000000 3 S 2.293536 3.320532 0.000000 4 S 3.655510 2.170563 3.271600 0.000000 5 S 3.705005 3.262725 2.162517 2.006105 0.000000 6 N 2.328718 3.331064 4.565334 5.373626 5.803968 7 N 2.361041 4.587431 3.374001 5.876115 5.375889 8 O 1.687132 3.182880 3.210179 4.325161 4.688768 9 N 2.518552 3.512521 3.416217 4.951566 4.484536 10 C 3.126603 3.530883 5.078283 5.616765 5.987593 11 H 3.146790 2.806306 4.962814 4.884360 5.484368 12 H 4.155835 4.460197 6.169501 6.589643 7.064735 13 C 3.345688 4.131115 4.784248 5.935367 5.802484 14 H 3.813422 5.008315 5.255473 6.809536 6.558704 15 H 4.291360 4.700233 5.525586 6.418164 6.265605 16 C 3.154503 5.397106 3.362239 6.255510 5.522938 17 H 3.439819 5.531824 2.925063 6.099018 5.037617 18 H 3.042891 5.171367 3.276585 5.891169 5.367942 19 H 4.158236 6.427329 4.446996 7.356832 6.608794 20 C 3.374029 3.527941 3.666094 4.579586 4.002546 21 H 3.539797 3.039136 4.141183 4.241758 4.124066 22 H 3.374744 3.498849 2.976579 4.030852 3.084843 23 H 4.388116 4.606411 4.571456 5.596402 4.875184 24 C 3.051109 5.116711 4.625763 6.692556 6.545262 25 H 3.183189 5.206293 4.708090 6.642139 6.634046 26 H 4.096716 6.184216 5.468459 7.744605 7.462172 27 C 3.172274 4.716389 5.221246 6.630742 6.822125 28 H 3.984582 5.406494 5.928245 7.383279 7.483536 29 H 3.848524 5.227680 5.971662 7.149946 7.547053 30 C 3.242853 4.732807 3.535452 5.873399 4.964012 31 H 3.329640 4.752855 2.876163 5.488225 4.267601 32 H 4.295512 5.590411 4.528881 6.733511 5.758129 33 C 3.347371 5.322282 3.999357 6.609125 5.839755 34 H 3.956164 5.823769 4.984377 7.348194 6.754263 35 H 4.177023 6.221564 4.382010 7.296217 6.298676 36 C 3.163938 3.477879 5.436159 5.530251 6.420169 37 H 4.181877 4.482127 6.470623 6.572163 7.475419 38 H 3.204722 3.739390 5.385299 5.561940 6.486682 39 H 3.302902 2.857932 5.426207 4.905574 6.037332 6 7 8 9 10 6 N 0.000000 7 N 2.923039 0.000000 8 O 2.831967 2.837690 0.000000 9 N 2.862699 2.809309 4.092203 0.000000 10 C 1.499091 3.754167 4.126963 2.453192 0.000000 11 H 2.079397 4.390511 4.238246 2.709114 1.102163 12 H 2.150808 4.548852 4.957623 3.418894 1.101081 13 C 2.483766 3.394159 4.669999 1.482087 1.519528 14 H 2.741019 3.143880 4.926028 2.116326 2.136319 15 H 3.444207 4.430739 5.696728 2.152141 2.168994 16 C 4.242697 1.487237 3.171066 4.024082 5.198295 17 H 4.885129 2.116345 3.782525 4.013099 5.644355 18 H 4.332562 2.125709 2.552043 4.563905 5.485114 19 H 4.870775 2.138408 4.019403 4.801384 5.834086 20 C 4.003820 4.169067 5.057456 1.482387 3.290666 21 H 3.918226 4.775850 5.157177 2.115069 3.039500 22 H 4.594652 4.318675 5.028056 2.117292 4.149854 23 H 4.767529 4.796709 6.058184 2.129799 3.856687 24 C 2.572643 1.484623 2.963490 3.686848 3.668965 25 H 2.997138 2.082159 2.491207 4.464532 4.337575 26 H 3.483307 2.127441 4.017791 4.346932 4.391127 27 C 1.504283 2.550876 3.291377 3.515094 2.514790 28 H 2.152031 3.113594 4.349156 3.633542 2.518887 29 H 2.110209 3.388870 3.519342 4.561947 3.237713 30 C 3.820511 2.480229 4.619246 1.483235 3.661868 31 H 4.503534 2.829855 4.701810 2.094706 4.472531 32 H 4.569318 3.430805 5.693863 2.141182 4.125210 33 C 3.609980 1.500151 4.242348 2.482070 3.900772 34 H 3.533309 2.125636 4.752352 2.872926 3.691791 35 H 4.657779 2.141842 4.925282 3.423441 4.997514 36 C 1.488079 4.178020 3.099766 4.205133 2.401337 37 H 2.134779 4.851790 4.094980 4.864331 2.703160 38 H 2.119799 4.181799 2.555617 4.793822 3.362305 39 H 2.122139 4.817493 3.456924 4.321843 2.561351 11 12 13 14 15 11 H 0.000000 12 H 1.793320 0.000000 13 C 2.163742 2.171917 0.000000 14 H 3.057664 2.481534 1.095004 0.000000 15 H 2.537457 2.502879 1.099973 1.756023 0.000000 16 C 5.744385 6.013838 4.826818 4.569823 5.826893 17 H 6.090235 6.544402 5.060182 4.898358 5.958137 18 H 5.912912 6.319707 5.381968 5.252653 6.426535 19 H 6.513814 6.523935 5.417229 4.952330 6.399503 20 C 3.096456 4.197784 2.411732 3.271185 2.454287 21 H 2.511126 3.880966 2.608180 3.650953 2.517992 22 H 3.881193 5.139809 3.367923 4.142740 3.536325 23 H 3.786822 4.589966 2.694772 3.391372 2.350253 24 C 4.481710 4.180504 3.717804 3.266940 4.784554 25 H 5.012418 4.861207 4.618222 4.294128 5.708726 26 H 5.319979 4.742035 4.245777 3.536961 5.227514 27 C 3.417267 2.788764 3.019371 2.682428 4.018641 28 H 3.585874 2.479892 2.772103 2.153598 3.605565 29 H 4.036228 3.286163 4.015679 3.698800 4.960606 30 C 4.130916 4.502567 2.444536 2.448365 3.022900 31 H 4.761752 5.410646 3.376038 3.525153 3.901133 32 H 4.632482 4.801800 2.677239 2.540994 2.893072 33 C 4.634360 4.607214 2.980105 2.500869 3.811106 34 H 4.605853 4.159495 2.796877 1.964740 3.565344 35 H 5.721087 5.677509 4.013583 3.469366 4.749315 36 C 2.547788 2.644535 3.767730 4.097951 4.565992 37 H 3.012855 2.474478 4.115627 4.296907 4.796888 38 H 3.512057 3.687414 4.583536 4.823340 5.481959 39 H 2.217574 2.880258 3.981049 4.561245 4.625863 16 17 18 19 20 16 C 0.000000 17 H 1.098693 0.000000 18 H 1.098950 1.790201 0.000000 19 H 1.106903 1.797915 1.804350 0.000000 20 C 5.204760 4.969960 5.681025 6.058624 0.000000 21 H 5.894527 5.774511 6.235149 6.789197 1.094431 22 H 5.083420 4.665235 5.485615 6.015525 1.097196 23 H 5.835528 5.536272 6.452606 6.577344 1.108658 24 C 2.404309 3.357464 2.723447 2.578820 5.143501 25 H 2.455821 3.521789 2.326106 2.626248 5.852922 26 H 2.752618 3.678403 3.271067 2.473302 5.823625 27 C 3.806023 4.644063 4.036373 4.108842 4.901905 28 H 4.440880 5.196894 4.869398 4.609990 4.989926 29 H 4.425210 5.377665 4.458816 4.621278 5.904544 30 C 3.411146 3.192588 4.228210 4.017176 2.404345 31 H 3.342130 2.796987 4.090245 4.062589 2.560211 32 H 4.334474 4.067774 5.237725 4.775623 2.688339 33 C 2.426713 2.575410 3.383669 2.748329 3.774475 34 H 3.207592 3.563619 4.115334 3.287251 4.221582 35 H 2.395634 2.310771 3.484723 2.417118 4.552640 36 C 5.314425 6.038415 5.147644 5.928748 5.132712 37 H 6.048010 6.837371 5.956834 6.525567 5.818282 38 H 5.069268 5.873742 4.700799 5.654640 5.788744 39 H 5.941571 6.535724 5.735293 6.680809 4.953137 21 22 23 24 25 21 H 0.000000 22 H 1.785166 0.000000 23 H 1.799463 1.803144 0.000000 24 C 5.561390 5.492196 5.754096 0.000000 25 H 6.199011 6.080835 6.579683 1.099597 0.000000 26 H 6.336229 6.212657 6.279802 1.106260 1.783392 27 C 5.060480 5.492828 5.500830 1.546462 2.163038 28 H 5.178095 5.731731 5.385203 2.224959 3.059322 29 H 5.960751 6.477618 6.544164 2.111223 2.259881 30 C 3.361136 2.671277 2.614324 3.625513 4.481886 31 H 3.588482 2.349512 2.853063 4.208656 4.895383 32 H 3.667977 3.101236 2.415249 4.414999 5.368772 33 C 4.586932 4.051502 4.069605 2.454222 3.362039 34 H 4.924542 4.728597 4.385472 2.409298 3.473354 35 H 5.468427 4.670980 4.734587 3.092823 3.868105 36 C 4.794993 5.679146 5.959014 3.584286 3.636634 37 H 5.452641 6.492417 6.521661 4.018542 4.142445 38 H 5.537810 6.183075 6.688951 3.495407 3.212396 39 H 4.410637 5.462194 5.826322 4.480797 4.541603 26 27 28 29 30 26 H 0.000000 27 C 2.183525 0.000000 28 H 2.419474 1.102830 0.000000 29 H 2.601901 1.100851 1.758820 0.000000 30 C 3.998795 3.960070 3.985310 5.046011 0.000000 31 H 4.641021 4.752431 4.939692 5.797015 1.098868 32 H 4.597407 4.624435 4.398921 5.720891 1.109020 33 C 2.587751 3.190295 3.253168 4.194209 1.526311 34 H 2.259704 2.829854 2.553961 3.805699 2.187518 35 H 2.948814 4.100856 4.144275 5.019273 2.164460 36 C 4.486891 2.430748 3.110732 2.334440 5.274377 37 H 4.733455 2.633892 3.019172 2.275565 5.893282 38 H 4.427739 2.700098 3.606047 2.342670 5.711064 39 H 5.442015 3.389876 3.993986 3.424172 5.581507 31 32 33 34 35 31 H 0.000000 32 H 1.787806 0.000000 33 C 2.168488 2.161136 0.000000 34 H 3.085786 2.451320 1.099507 0.000000 35 H 2.443179 2.554322 1.098506 1.756269 0.000000 36 C 5.882761 6.032774 5.053366 4.953102 6.068218 37 H 6.629153 6.526166 5.582242 5.270728 6.595425 38 H 6.205329 6.579854 5.310825 5.313514 6.229657 39 H 6.100201 6.327971 5.636976 5.638912 6.681231 36 37 38 39 36 C 0.000000 37 H 1.105100 0.000000 38 H 1.098317 1.804052 0.000000 39 H 1.097856 1.796539 1.789660 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 0.026307 0.129273 -0.558310 2 16 0 1.572347 1.653379 0.126342 3 16 0 1.521199 -1.608852 -0.491045 4 16 0 3.581383 0.920727 -0.245598 5 16 0 3.450096 -1.010303 0.281988 6 7 0 -1.752454 1.541728 -0.044591 7 7 0 -1.836918 -1.318483 -0.641428 8 8 0 -0.254514 0.457074 -2.189291 9 7 0 -0.734861 -0.415582 1.779823 10 6 0 -1.705496 1.810025 1.429548 11 1 0 -0.727670 2.287796 1.603769 12 1 0 -2.503167 2.509947 1.723163 13 6 0 -1.804207 0.513435 2.215725 14 1 0 -2.782516 0.062131 2.020100 15 1 0 -1.766030 0.709219 3.297461 16 6 0 -1.543677 -2.386423 -1.634095 17 1 0 -0.882024 -3.131373 -1.171072 18 1 0 -1.038751 -1.950553 -2.507454 19 1 0 -2.481912 -2.880287 -1.951976 20 6 0 0.374977 -0.364106 2.761190 21 1 0 0.715344 0.670199 2.871383 22 1 0 1.208881 -0.979783 2.401489 23 1 0 0.025500 -0.745692 3.741690 24 6 0 -2.899202 -0.447639 -1.204712 25 1 0 -2.634304 -0.276396 -2.258096 26 1 0 -3.867353 -0.982333 -1.180262 27 6 0 -3.044228 0.924536 -0.506396 28 1 0 -3.780619 0.918174 0.314531 29 1 0 -3.461848 1.585795 -1.281124 30 6 0 -1.235099 -1.810357 1.713867 31 1 0 -0.375699 -2.459718 1.496446 32 1 0 -1.661611 -2.117523 2.690423 33 6 0 -2.301016 -1.961606 0.631938 34 1 0 -3.254743 -1.503735 0.931399 35 1 0 -2.514878 -3.025376 0.460558 36 6 0 -1.578448 2.850574 -0.730900 37 1 0 -2.459238 3.492314 -0.547534 38 1 0 -1.458341 2.679104 -1.809080 39 1 0 -0.680172 3.348546 -0.343071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4133081 0.2407947 0.2227147 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2425.8796299595 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53276 LenP2D= 107139. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 4.83D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006025 -0.001494 -0.000936 Ang= 0.72 deg. ExpMin= 3.30D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 19202700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1465 306. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1613 214. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.02085 SCF Done: E(RMN15L) = -2255.48402396 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0238 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53276 LenP2D= 107139. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.001391804 0.000301425 -0.002231489 2 16 -0.000881315 0.004036891 0.000416627 3 16 -0.001052786 -0.000962986 -0.001071159 4 16 -0.000450487 -0.002574355 -0.000332226 5 16 -0.000212264 0.001310764 -0.000377907 6 7 -0.004919587 -0.000321950 -0.000169215 7 7 -0.000472495 -0.002682295 -0.002267406 8 8 -0.000076725 0.000203234 0.000779205 9 7 -0.001895645 -0.003736945 0.001926636 10 6 0.000446861 -0.005499103 0.001046119 11 1 -0.001112223 0.002659916 -0.000571407 12 1 0.003049334 0.002553279 -0.000858570 13 6 0.008018746 -0.000048822 0.002987115 14 1 0.000535213 -0.000177868 -0.002985542 15 1 -0.003562922 0.000834653 0.000029913 16 6 0.001089396 -0.001432374 -0.000076025 17 1 -0.001341281 0.000035104 0.000133879 18 1 0.000735051 0.000491422 0.000001583 19 1 -0.000160705 0.000018015 -0.000790335 20 6 0.000310592 -0.001783528 -0.002518274 21 1 -0.000137637 0.002416100 0.002298203 22 1 -0.000925791 -0.001257752 0.001485034 23 1 0.000243574 -0.000079354 0.000646597 24 6 0.000321236 0.002064417 0.002941267 25 1 -0.000599915 -0.000599682 0.000704114 26 1 0.001691049 0.000562060 0.000021608 27 6 0.003737334 -0.001213611 0.000020193 28 1 -0.003416270 -0.001318054 -0.001457130 29 1 0.001356422 0.002755450 -0.001930448 30 6 0.002176741 0.001629921 -0.005128448 31 1 -0.001267179 -0.001344931 0.001459710 32 1 -0.001050133 0.000570968 -0.000107743 33 6 -0.001634608 0.003839051 0.006156022 34 1 0.000244085 0.001614783 0.000080826 35 1 -0.000202524 -0.002055342 -0.000891506 36 6 0.000338370 -0.000850863 0.000713204 37 1 0.000108072 0.000643978 -0.000396888 38 1 0.000586465 -0.000308914 -0.000304338 39 1 -0.001007853 -0.000292700 0.000618200 ------------------------------------------------------------------- Cartesian Forces: Max 0.008018746 RMS 0.001959563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004399956 RMS 0.001134943 Search for a local minimum. Step number 16 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -2.42D-03 DEPred=-1.81D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-01 DXNew= 5.0454D+00 1.5703D+00 Trust test= 1.34D+00 RLast= 5.23D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.00577 0.00647 0.00748 0.00855 Eigenvalues --- 0.01057 0.01264 0.01361 0.01497 0.01762 Eigenvalues --- 0.02238 0.02388 0.02776 0.03209 0.03360 Eigenvalues --- 0.03643 0.04161 0.04479 0.04678 0.05117 Eigenvalues --- 0.05470 0.05641 0.05726 0.05830 0.05944 Eigenvalues --- 0.06043 0.06069 0.06174 0.06258 0.06320 Eigenvalues --- 0.06558 0.06663 0.06976 0.07065 0.07219 Eigenvalues --- 0.07545 0.07576 0.07956 0.08335 0.08384 Eigenvalues --- 0.08706 0.08874 0.09208 0.09357 0.09493 Eigenvalues --- 0.09560 0.09688 0.09898 0.10059 0.10475 Eigenvalues --- 0.11095 0.11515 0.12269 0.12943 0.14056 Eigenvalues --- 0.14783 0.15797 0.15956 0.15982 0.15997 Eigenvalues --- 0.16001 0.16006 0.16028 0.16079 0.16317 Eigenvalues --- 0.16341 0.16787 0.17380 0.18224 0.18670 Eigenvalues --- 0.20362 0.21082 0.21538 0.22026 0.24087 Eigenvalues --- 0.30734 0.31727 0.32516 0.33716 0.34899 Eigenvalues --- 0.36066 0.36811 0.37908 0.38387 0.38939 Eigenvalues --- 0.44366 0.48147 0.49668 0.50246 0.52441 Eigenvalues --- 0.52584 0.52849 0.53199 0.53263 0.53412 Eigenvalues --- 0.53457 0.53589 0.53732 0.53884 0.54010 Eigenvalues --- 0.54305 0.54809 0.54913 0.55032 0.55099 Eigenvalues --- 0.55169 0.55505 0.55631 0.55807 0.55934 Eigenvalues --- 0.74173 RFO step: Lambda=-4.37370992D-03 EMin= 1.11652979D-03 Quartic linear search produced a step of 1.58712. Iteration 1 RMS(Cart)= 0.08512663 RMS(Int)= 0.00486050 Iteration 2 RMS(Cart)= 0.00608885 RMS(Int)= 0.00099807 Iteration 3 RMS(Cart)= 0.00002879 RMS(Int)= 0.00099766 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00099766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30173 0.00255 -0.01243 0.02051 0.00827 4.31000 R2 4.33415 0.00107 -0.00756 0.01217 0.00477 4.33892 R3 4.40064 -0.00061 0.02268 -0.01235 0.00986 4.41049 R4 4.46172 -0.00059 0.01123 -0.00396 0.00781 4.46953 R5 3.18822 0.00033 0.00126 0.00003 0.00129 3.18951 R6 4.10177 0.00159 0.01445 0.01307 0.02747 4.12924 R7 4.08657 -0.00040 0.00659 -0.00243 0.00406 4.09062 R8 3.79099 -0.00066 0.00594 -0.00330 0.00241 3.79340 R9 2.83287 -0.00440 -0.00021 -0.01609 -0.01619 2.81668 R10 2.84268 0.00102 0.00269 0.00245 0.00398 2.84666 R11 2.81206 0.00019 0.00248 -0.00195 0.00053 2.81259 R12 2.81047 0.00084 -0.00562 0.00296 -0.00265 2.80782 R13 2.80553 0.00236 -0.00662 0.00890 0.00238 2.80791 R14 2.83488 -0.00214 -0.01848 -0.00039 -0.01955 2.81533 R15 2.80074 0.00315 0.00670 0.01336 0.02016 2.82090 R16 2.80131 0.00045 0.00571 0.00132 0.00703 2.80833 R17 2.80291 -0.00092 0.01414 -0.01071 0.00427 2.80718 R18 2.08279 0.00105 -0.00147 0.00049 -0.00098 2.08181 R19 2.08074 0.00391 0.00073 0.00853 0.00926 2.09000 R20 2.87149 -0.00250 0.00870 -0.00341 0.00609 2.87758 R21 2.06926 0.00236 -0.00721 0.00446 -0.00275 2.06651 R22 2.07865 0.00259 -0.00165 0.00412 0.00248 2.08112 R23 2.07623 0.00109 0.00205 0.00114 0.00319 2.07942 R24 2.07671 0.00002 0.00041 -0.00173 -0.00131 2.07540 R25 2.09174 0.00033 0.00094 -0.00089 0.00005 2.09179 R26 2.06818 0.00333 0.00182 0.00533 0.00715 2.07532 R27 2.07340 0.00195 -0.00084 0.00217 0.00134 2.07474 R28 2.09506 -0.00069 -0.00098 -0.00325 -0.00423 2.09083 R29 2.07794 0.00059 0.00068 -0.00065 0.00004 2.07797 R30 2.09053 0.00086 0.00167 0.00116 0.00282 2.09335 R31 2.92239 -0.00142 -0.00953 -0.00910 -0.01898 2.90341 R32 2.08405 0.00017 -0.00124 -0.00186 -0.00309 2.08095 R33 2.08031 0.00056 0.00124 0.00021 0.00145 2.08175 R34 2.07656 0.00213 0.00345 0.00397 0.00742 2.08398 R35 2.09574 0.00058 -0.00066 -0.00065 -0.00131 2.09444 R36 2.88431 -0.00081 -0.00477 -0.00255 -0.00719 2.87712 R37 2.07777 0.00120 -0.00141 0.00229 0.00088 2.07865 R38 2.07588 0.00218 0.00210 0.00359 0.00569 2.08157 R39 2.08834 0.00063 -0.00043 -0.00006 -0.00048 2.08785 R40 2.07552 0.00032 0.00001 -0.00068 -0.00067 2.07485 R41 2.07465 0.00098 0.00006 0.00077 0.00084 2.07548 A1 1.62673 0.00079 0.00259 0.00338 0.00519 1.63192 A2 1.61714 -0.00040 0.00659 0.00146 0.00985 1.62699 A3 2.84763 -0.00087 0.00166 -0.00190 -0.00118 2.84645 A4 1.84805 0.00012 -0.00695 -0.00470 -0.01149 1.83656 A5 2.82739 -0.00172 -0.00767 -0.01943 -0.02833 2.79907 A6 1.62152 -0.00092 0.00685 -0.00409 0.00390 1.62542 A7 1.85885 0.00110 -0.00598 0.00857 0.00278 1.86162 A8 1.34580 -0.00011 -0.01525 -0.00565 -0.02319 1.32261 A9 1.53906 0.00035 0.00952 0.00896 0.01908 1.55814 A10 1.52453 0.00063 0.00026 0.00546 0.00602 1.53055 A11 1.92954 -0.00228 0.00460 -0.01917 -0.01409 1.91544 A12 1.96286 -0.00043 0.00361 -0.00848 -0.00452 1.95834 A13 1.79186 0.00088 0.00085 -0.00349 -0.00308 1.78878 A14 1.80368 -0.00029 0.00040 -0.00945 -0.00951 1.79418 A15 1.87712 -0.00059 -0.00426 0.00577 0.00146 1.87858 A16 1.91702 0.00055 0.01007 0.01159 0.01931 1.93633 A17 1.92029 0.00057 -0.00541 -0.00161 -0.00601 1.91428 A18 1.98473 -0.00038 -0.00494 -0.02824 -0.03263 1.95209 A19 1.86758 0.00006 -0.00289 0.00846 0.00539 1.87297 A20 1.89621 -0.00018 0.00680 0.00418 0.01200 1.90821 A21 1.88411 0.00161 -0.00154 0.01138 0.01023 1.89434 A22 1.79091 0.00044 -0.00370 0.00144 -0.00433 1.78657 A23 2.06819 -0.00256 -0.00103 -0.01498 -0.01634 2.05185 A24 1.88498 -0.00050 0.02075 0.00253 0.02417 1.90916 A25 1.89622 0.00021 0.00654 0.00529 0.01237 1.90859 A26 1.93068 0.00093 -0.01874 -0.00450 -0.02349 1.90719 A27 1.90044 0.00200 -0.01761 0.00934 -0.00779 1.89265 A28 1.93819 -0.00315 0.03329 -0.02688 0.00702 1.94521 A29 1.89083 0.00099 0.00270 -0.00689 -0.00446 1.88637 A30 1.83466 0.00083 0.00564 0.02096 0.02671 1.86137 A31 1.93189 -0.00016 -0.00549 -0.00899 -0.01282 1.91907 A32 1.93266 0.00002 0.03455 0.00221 0.03424 1.96690 A33 1.90182 -0.00034 -0.00747 -0.00766 -0.01580 1.88602 A34 1.92382 -0.00152 -0.00876 -0.00493 -0.01411 1.90971 A35 1.93626 0.00111 -0.01754 -0.00082 -0.01795 1.91831 A36 1.91328 -0.00124 0.00583 0.00740 0.01034 1.92362 A37 1.91105 -0.00056 0.01885 -0.00302 0.01454 1.92560 A38 1.95602 -0.00013 -0.00861 -0.02313 -0.03097 1.92504 A39 1.89366 0.00324 0.01705 0.02955 0.04634 1.94001 A40 1.93336 -0.00097 -0.02202 -0.00908 -0.03056 1.90281 A41 1.85465 -0.00016 -0.00963 -0.00017 -0.00936 1.84529 A42 1.90110 -0.00064 -0.00632 -0.00432 -0.01066 1.89044 A43 1.91371 -0.00049 -0.00246 -0.00205 -0.00453 1.90918 A44 1.92296 -0.00014 0.00235 -0.00307 -0.00072 1.92224 A45 1.90408 0.00056 0.00323 0.00379 0.00698 1.91106 A46 1.90600 0.00037 0.00172 0.00273 0.00443 1.91044 A47 1.91578 0.00035 0.00146 0.00296 0.00442 1.92020 A48 1.90955 -0.00063 -0.00211 -0.00442 -0.00654 1.90301 A49 1.90975 0.00016 0.00302 0.00380 0.00681 1.91657 A50 1.91509 0.00027 0.00119 -0.00216 -0.00098 1.91411 A51 1.90387 -0.00026 0.00219 -0.00132 0.00088 1.90474 A52 1.91162 0.00011 -0.00242 0.00009 -0.00235 1.90928 A53 1.91387 0.00034 -0.00186 0.00400 0.00213 1.91601 A54 1.85714 -0.00002 0.01529 0.01321 0.02940 1.88654 A55 1.91166 0.00081 0.00529 0.00097 0.00757 1.91923 A56 2.00011 -0.00050 -0.02786 -0.01151 -0.04575 1.95435 A57 1.88312 -0.00010 0.00371 0.00169 0.00454 1.88766 A58 1.89335 0.00108 0.01677 0.01322 0.03291 1.92626 A59 1.91432 -0.00120 -0.01031 -0.01576 -0.02548 1.88884 A60 2.00661 -0.00015 -0.01671 -0.01075 -0.03434 1.97227 A61 1.92543 -0.00056 0.00143 -0.00970 -0.00845 1.91698 A62 1.87063 0.00042 0.01634 0.01631 0.03588 1.90652 A63 1.97538 -0.00031 0.00079 -0.02007 -0.01803 1.95735 A64 1.82428 0.00077 0.00608 0.02759 0.03584 1.86011 A65 1.84836 -0.00001 -0.00561 0.00269 -0.00361 1.84475 A66 1.87625 0.00007 -0.01762 -0.00229 -0.02042 1.85583 A67 1.92944 -0.00005 0.00669 -0.00019 0.00705 1.93649 A68 1.93932 -0.00169 0.02025 -0.02386 -0.00532 1.93400 A69 1.88739 -0.00018 -0.00556 0.00341 -0.00209 1.88530 A70 1.92555 0.00001 -0.02057 0.00467 -0.01491 1.91065 A71 1.90515 0.00184 0.01586 0.01860 0.03379 1.93894 A72 1.92107 0.00008 -0.01278 0.02178 0.00851 1.92958 A73 1.89759 0.00009 -0.00960 -0.00236 -0.01247 1.88512 A74 1.92085 -0.00019 0.00710 -0.00574 0.00218 1.92304 A75 1.95135 0.00048 0.00312 -0.00978 -0.00702 1.94434 A76 1.92038 -0.00091 0.01314 -0.01403 -0.00039 1.92000 A77 1.85135 0.00046 -0.00040 0.00947 0.00900 1.86035 A78 1.91882 -0.00023 -0.00133 -0.00042 -0.00175 1.91707 A79 1.90521 -0.00036 -0.00022 -0.00453 -0.00476 1.90045 A80 1.90891 -0.00029 0.00081 -0.00443 -0.00363 1.90528 A81 1.91846 0.00023 -0.00067 0.00141 0.00072 1.91918 A82 1.90722 0.00038 0.00139 0.00563 0.00702 1.91425 A83 1.90511 0.00029 0.00003 0.00232 0.00234 1.90745 D1 0.36382 0.00062 -0.00870 0.00479 -0.00382 0.36000 D2 -3.07499 -0.00106 -0.01372 -0.01412 -0.02859 -3.10359 D3 2.30309 -0.00112 0.02784 -0.00083 0.02760 2.33069 D4 -1.52402 -0.00081 -0.00219 -0.00458 -0.00659 -1.53061 D5 0.07639 -0.00035 0.00180 0.01824 0.02003 0.09642 D6 -1.82270 0.00032 -0.02104 0.02369 0.00231 -1.82039 D7 -2.79113 0.00063 -0.00351 0.02055 0.01762 -2.77352 D8 1.95452 0.00020 -0.00559 0.01571 0.01005 1.96457 D9 -1.07771 0.00069 0.03764 -0.00800 0.02953 -1.04817 D10 3.03720 0.00120 0.04017 0.01584 0.05686 3.09406 D11 0.95062 0.00073 0.02888 0.00446 0.03356 0.98418 D12 0.82283 0.00020 0.05991 -0.01307 0.04661 0.86944 D13 -1.34545 0.00071 0.06244 0.01076 0.07394 -1.27151 D14 2.85116 0.00024 0.05115 -0.00062 0.05064 2.90180 D15 1.82793 -0.00002 0.04587 -0.00731 0.03832 1.86625 D16 -0.34035 0.00049 0.04840 0.01652 0.06565 -0.27470 D17 -2.42693 0.00002 0.03711 0.00514 0.04235 -2.38458 D18 -2.92467 0.00055 0.04441 -0.00362 0.04023 -2.88445 D19 1.19023 0.00106 0.04694 0.02022 0.06755 1.25779 D20 -0.89635 0.00059 0.03565 0.00884 0.04425 -0.85209 D21 -2.72996 -0.00007 -0.00179 -0.00266 -0.00477 -2.73473 D22 1.56504 -0.00033 -0.02278 -0.01056 -0.03400 1.53105 D23 -0.56682 -0.00032 0.00502 0.00318 0.00857 -0.55826 D24 -0.78997 -0.00157 0.03414 -0.00723 0.02682 -0.76314 D25 -2.77815 -0.00183 0.01315 -0.01514 -0.00241 -2.78056 D26 1.37317 -0.00182 0.04095 -0.00140 0.04016 1.41333 D27 2.61594 -0.00019 0.03825 0.00988 0.04887 2.66481 D28 0.62775 -0.00045 0.01727 0.00198 0.01964 0.64740 D29 -1.50411 -0.00044 0.04506 0.01572 0.06221 -1.44191 D30 1.06713 -0.00041 0.02793 0.00170 0.02974 1.09687 D31 -0.92105 -0.00067 0.00694 -0.00621 0.00051 -0.92054 D32 -3.05292 -0.00066 0.03474 0.00753 0.04308 -3.00984 D33 -0.72001 -0.00139 0.01421 -0.03194 -0.01788 -0.73789 D34 -0.51461 -0.00057 0.00604 -0.04112 -0.03502 -0.54963 D35 0.70744 0.00189 -0.01439 0.04699 0.03240 0.73984 D36 1.04933 0.00052 0.01571 0.02309 0.04010 1.08943 D37 3.10027 0.00051 0.00733 0.02141 0.02991 3.13017 D38 -1.02805 0.00183 0.00531 0.01559 0.02170 -1.00635 D39 -3.10717 0.00055 0.02226 0.02369 0.04463 -3.06254 D40 -1.05623 0.00054 0.01389 0.02201 0.03444 -1.02180 D41 1.09863 0.00186 0.01187 0.01619 0.02624 1.12487 D42 -1.01335 0.00014 0.02578 0.01757 0.04355 -0.96980 D43 1.03759 0.00013 0.01740 0.01589 0.03336 1.07095 D44 -3.09073 0.00144 0.01538 0.01007 0.02516 -3.06557 D45 -0.01118 -0.00092 -0.10540 -0.03489 -0.14081 -0.15199 D46 2.24823 -0.00200 -0.11753 -0.08107 -0.20019 2.04804 D47 -2.03036 -0.00207 -0.11447 -0.07386 -0.18898 -2.21934 D48 -2.11558 -0.00030 -0.10388 -0.03152 -0.13419 -2.24976 D49 0.14383 -0.00138 -0.11601 -0.07771 -0.19356 -0.04973 D50 2.14842 -0.00145 -0.11296 -0.07050 -0.18235 1.96607 D51 2.09005 -0.00001 -0.10183 -0.02729 -0.12859 1.96147 D52 -1.93373 -0.00109 -0.11396 -0.07348 -0.18796 -2.12169 D53 0.07087 -0.00116 -0.11090 -0.06627 -0.17675 -0.10588 D54 3.06820 0.00069 0.03542 0.03713 0.07193 3.14013 D55 0.96251 0.00079 0.03721 0.03850 0.07509 1.03761 D56 -1.12082 0.00083 0.03682 0.04104 0.07723 -1.04359 D57 -1.18068 0.00032 0.02588 0.04787 0.07351 -1.10717 D58 2.99682 0.00042 0.02766 0.04924 0.07667 3.07349 D59 0.91349 0.00046 0.02728 0.05178 0.07881 0.99230 D60 0.96899 -0.00021 0.02216 0.02133 0.04435 1.01334 D61 -1.13669 -0.00011 0.02395 0.02270 0.04751 -1.08918 D62 3.06316 -0.00007 0.02356 0.02524 0.04965 3.11281 D63 1.37590 -0.00143 0.00759 -0.04570 -0.03756 1.33834 D64 -0.70656 -0.00143 0.00894 -0.04649 -0.03702 -0.74359 D65 -2.81693 -0.00146 0.00721 -0.04689 -0.03914 -2.85607 D66 -2.98255 -0.00041 0.01225 -0.03756 -0.02603 -3.00858 D67 1.21817 -0.00041 0.01360 -0.03835 -0.02549 1.19269 D68 -0.89219 -0.00044 0.01187 -0.03875 -0.02760 -0.91979 D69 -0.88764 0.00053 0.00540 -0.03849 -0.03290 -0.92054 D70 -2.97010 0.00053 0.00675 -0.03928 -0.03236 -3.00246 D71 1.20272 0.00051 0.00502 -0.03968 -0.03447 1.16825 D72 1.22926 0.00115 -0.06831 -0.00341 -0.07256 1.15669 D73 -3.02273 0.00143 -0.05317 0.00622 -0.04660 -3.06933 D74 -0.86307 0.00011 -0.08344 -0.02226 -0.10567 -0.96874 D75 -0.75828 -0.00066 -0.07295 -0.01781 -0.09166 -0.84994 D76 1.27291 -0.00037 -0.05781 -0.00817 -0.06570 1.20722 D77 -2.85061 -0.00169 -0.08809 -0.03666 -0.12476 -2.97538 D78 -2.83138 -0.00114 -0.08284 -0.02316 -0.10746 -2.93885 D79 -0.80019 -0.00086 -0.06770 -0.01353 -0.08150 -0.88169 D80 1.35947 -0.00218 -0.09797 -0.04202 -0.14057 1.21890 D81 -0.24625 -0.00170 -0.05685 -0.03244 -0.08910 -0.33536 D82 1.89662 -0.00099 -0.06761 -0.03223 -0.10054 1.79608 D83 -2.36575 -0.00050 -0.06960 -0.02538 -0.09566 -2.46141 D84 1.91089 -0.00127 -0.05402 -0.02367 -0.07689 1.83400 D85 -2.22942 -0.00057 -0.06478 -0.02345 -0.08833 -2.31775 D86 -0.20861 -0.00007 -0.06677 -0.01661 -0.08345 -0.29206 D87 -2.30603 -0.00121 -0.03565 -0.02001 -0.05391 -2.35994 D88 -0.16315 -0.00051 -0.04640 -0.01979 -0.06535 -0.22850 D89 1.85766 -0.00001 -0.04840 -0.01294 -0.06047 1.79719 D90 1.74622 -0.00326 0.10619 0.01216 0.11850 1.86473 D91 -2.46145 -0.00039 0.14137 0.05085 0.19201 -2.26944 D92 -0.40800 -0.00103 0.13635 0.03454 0.17078 -0.23722 D93 -2.45643 -0.00269 0.11873 -0.00673 0.11232 -2.34411 D94 -0.38092 0.00018 0.15391 0.03196 0.18582 -0.19510 D95 1.67254 -0.00046 0.14890 0.01565 0.16459 1.83713 D96 -0.96902 -0.00096 0.00987 -0.00584 0.00443 -0.96459 D97 -3.05395 -0.00036 0.00665 -0.00385 0.00322 -3.05073 D98 1.12866 -0.00104 0.00633 -0.00980 -0.00306 1.12561 D99 -3.07886 0.00108 -0.02171 0.02530 0.00316 -3.07571 D100 1.11939 0.00168 -0.02493 0.02729 0.00195 1.12134 D101 -0.98118 0.00099 -0.02526 0.02134 -0.00433 -0.98551 D102 -3.03352 -0.00052 -0.00587 -0.01087 -0.01787 -3.05139 D103 -0.97703 -0.00072 -0.01927 -0.00823 -0.02852 -1.00555 D104 1.14113 0.00043 0.01839 -0.00089 0.01583 1.15696 D105 -0.94723 0.00067 -0.00601 -0.01985 -0.02607 -0.97330 D106 1.10926 0.00047 -0.01941 -0.01720 -0.03672 1.07254 D107 -3.05577 0.00162 0.01825 -0.00987 0.00764 -3.04813 D108 0.97040 -0.00041 -0.08675 -0.00489 -0.09256 0.87785 D109 -1.11581 -0.00094 -0.12278 -0.02328 -0.14692 -1.26273 D110 3.13790 -0.00211 -0.10896 -0.03537 -0.14478 2.99312 D111 -1.05229 -0.00052 -0.10876 -0.02887 -0.13756 -1.18985 D112 -3.13851 -0.00106 -0.14479 -0.04726 -0.19192 2.95275 D113 1.11520 -0.00223 -0.13096 -0.05936 -0.18979 0.92541 D114 3.12275 0.00019 -0.08156 -0.01542 -0.09781 3.02494 D115 1.03654 -0.00035 -0.11759 -0.03381 -0.15218 0.88436 D116 -0.99294 -0.00152 -0.10377 -0.04591 -0.15004 -1.14298 D117 0.63012 0.00019 0.12944 0.03695 0.16322 0.79334 D118 -1.60444 0.00142 0.14196 0.07915 0.21953 -1.38491 D119 2.67577 0.00113 0.14466 0.06933 0.21173 2.88750 D120 -1.44193 -0.00023 0.11557 0.01814 0.13278 -1.30914 D121 2.60669 0.00099 0.12809 0.06034 0.18910 2.79579 D122 0.60372 0.00070 0.13079 0.05052 0.18130 0.78502 D123 2.78836 -0.00006 0.10718 0.01736 0.12318 2.91154 D124 0.55379 0.00117 0.11970 0.05956 0.17949 0.73329 D125 -1.44918 0.00088 0.12240 0.04974 0.17169 -1.27749 D126 0.82689 0.00017 0.05512 0.00668 0.06023 0.88711 D127 -1.28405 -0.00031 0.07405 0.00126 0.07487 -1.20918 D128 2.94666 -0.00060 0.06428 0.00456 0.06830 3.01496 D129 -1.25236 0.00116 0.07738 0.02176 0.09805 -1.15430 D130 2.91989 0.00067 0.09632 0.01634 0.11270 3.03259 D131 0.86742 0.00039 0.08655 0.01964 0.10612 0.97354 D132 2.95920 0.00024 0.08667 0.00340 0.08902 3.04822 D133 0.84827 -0.00025 0.10561 -0.00202 0.10366 0.95193 D134 -1.20421 -0.00053 0.09584 0.00128 0.09709 -1.10712 Item Value Threshold Converged? Maximum Force 0.004400 0.000450 NO RMS Force 0.001135 0.000300 NO Maximum Displacement 0.423719 0.001800 NO RMS Displacement 0.085960 0.001200 NO Predicted change in Energy=-4.493060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.249418 0.311519 18.728844 2 16 0 3.935506 1.603693 20.072630 3 16 0 3.666691 -1.340117 18.531465 4 16 0 2.385348 0.370813 20.995493 5 16 0 1.794777 -0.796023 19.472567 6 7 0 6.652316 2.090316 18.167594 7 7 0 6.509313 -0.497510 16.897949 8 8 0 6.457455 -0.294153 19.740045 9 7 0 4.371436 1.343401 16.598176 10 6 0 5.817051 3.133024 17.506720 11 1 0 5.078326 3.465598 18.253244 12 1 0 6.444248 4.002229 17.234136 13 6 0 5.091286 2.610379 16.274296 14 1 0 5.786122 2.451209 15.445009 15 1 0 4.380071 3.375323 15.925212 16 6 0 6.602124 -1.976562 17.005137 17 1 0 5.640905 -2.407305 16.686774 18 1 0 6.800671 -2.254713 18.048869 19 1 0 7.410827 -2.356001 16.351442 20 6 0 2.915002 1.632566 16.658953 21 1 0 2.740550 2.443348 17.378864 22 1 0 2.371182 0.736952 16.986866 23 1 0 2.555203 1.944332 15.660198 24 6 0 7.847456 0.099767 17.143872 25 1 0 8.257993 -0.347949 18.060478 26 1 0 8.529799 -0.142920 16.305642 27 6 0 7.778486 1.628587 17.280038 28 1 0 7.712882 2.129963 16.301804 29 1 0 8.738386 1.948970 17.715361 30 6 0 4.593192 0.310373 15.553964 31 1 0 3.954993 -0.547019 15.825499 32 1 0 4.270133 0.676753 14.559082 33 6 0 6.050560 -0.129496 15.529140 34 1 0 6.705227 0.671309 15.154889 35 1 0 6.174942 -0.983234 14.844303 36 6 0 7.216412 2.693736 19.405695 37 1 0 7.882274 3.535317 19.142924 38 1 0 7.780637 1.925320 19.950406 39 1 0 6.394100 3.056005 20.037220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.280754 0.000000 3 S 2.296058 3.333687 0.000000 4 S 3.652959 2.185099 3.261987 0.000000 5 S 3.703285 3.271304 2.164665 2.007382 0.000000 6 N 2.333933 3.353658 4.562262 5.400067 5.799103 7 N 2.365172 4.595447 3.385093 5.878004 5.380020 8 O 1.687814 3.173745 3.216064 4.312816 4.697231 9 N 2.524951 3.511355 3.381647 4.922079 4.413437 10 C 3.126769 3.530292 5.067854 5.619425 5.956564 11 H 3.194320 2.843042 5.016474 4.934546 5.516326 12 H 4.157296 4.483727 6.159427 6.618886 7.046374 13 C 3.366685 4.095923 4.767672 5.884510 5.718346 14 H 3.955995 5.055486 5.328447 6.833826 6.534262 15 H 4.242995 4.531819 5.434780 6.222037 6.055378 16 C 3.168011 5.416510 3.369199 6.262133 5.531046 17 H 3.422765 5.519104 2.905046 6.073026 5.014935 18 H 3.074784 5.214602 3.300184 5.922082 5.404967 19 H 4.176050 6.450137 4.450065 7.366014 6.611730 20 C 3.388084 3.563067 3.592795 4.547321 3.881928 21 H 3.558308 3.064199 4.062122 4.183488 3.971348 22 H 3.391124 3.566551 2.894537 4.025338 2.976737 23 H 4.397893 4.635820 4.501909 5.565086 4.756254 24 C 3.050701 5.113000 4.634379 6.689026 6.546769 25 H 3.151687 5.151850 4.720834 6.604460 6.630832 26 H 4.103574 6.192607 5.480637 7.746799 7.471043 27 C 3.198420 4.750546 5.223613 6.668773 6.818409 28 H 3.907162 5.363269 5.777933 7.314912 7.323872 29 H 3.985134 5.361305 6.099689 7.321949 7.670494 30 C 3.241989 4.745900 3.528177 5.872688 4.940718 31 H 3.292724 4.760678 2.834497 5.480423 4.246133 32 H 4.298757 5.600928 4.495746 6.713672 5.695506 33 C 3.327827 5.302896 4.020248 6.600387 5.840083 34 H 3.875821 5.720566 4.967877 7.270785 6.701338 35 H 4.197933 6.248413 4.473684 7.350619 6.375086 36 C 3.162618 3.520985 5.443966 5.591297 6.448024 37 H 4.182854 4.491381 6.474170 6.607745 7.478422 38 H 3.240931 3.860494 5.440682 5.711203 6.592766 39 H 3.248746 2.855723 5.388130 4.919211 6.025839 6 7 8 9 10 6 N 0.000000 7 N 2.886051 0.000000 8 O 2.862913 2.849833 0.000000 9 N 2.867642 2.837134 4.111495 0.000000 10 C 1.490524 3.745745 4.140459 2.473461 0.000000 11 H 2.091932 4.426146 4.271803 2.782564 1.101644 12 H 2.137767 4.512749 4.973797 3.430797 1.105982 13 C 2.508357 3.472566 4.723784 1.492755 1.522748 14 H 2.879758 3.365856 5.141501 2.135035 2.171746 15 H 3.441310 4.525342 5.686257 2.140482 2.150532 16 C 4.230050 1.485832 3.214210 4.020415 5.193822 17 H 4.841940 2.108565 3.801924 3.960706 5.603444 18 H 4.349182 2.120676 2.611833 4.577348 5.503557 19 H 4.862457 2.136677 4.079555 4.794199 5.831311 20 C 4.056236 4.184903 5.074874 1.486106 3.375200 21 H 4.006075 4.804528 5.185023 2.116399 3.155449 22 H 4.642609 4.319251 5.033964 2.126000 4.229116 23 H 4.805693 4.809325 6.073182 2.130640 3.932212 24 C 2.537450 1.485882 2.971092 3.731906 3.668085 25 H 2.921440 2.105166 2.462880 4.483784 4.287426 26 H 3.461091 2.135164 4.014051 4.425687 4.419660 27 C 1.506389 2.505410 3.390234 3.486296 2.482326 28 H 2.146519 2.950862 4.390209 3.445545 2.460107 29 H 2.139201 3.409134 3.785973 4.548084 3.159068 30 C 3.773492 2.475982 4.622142 1.485497 3.643959 31 H 4.440326 2.770766 4.652947 2.084260 4.453816 32 H 4.549100 3.444287 5.706961 2.147693 4.137002 33 C 3.500160 1.489808 4.233721 2.476232 3.822223 34 H 3.330581 2.107791 4.692245 2.825131 3.518523 35 H 4.551798 2.136632 4.952064 3.426651 4.915295 36 C 1.488360 4.119810 3.100853 4.218940 2.399436 37 H 2.133563 4.815457 4.129347 4.858623 2.665361 38 H 2.116306 4.099251 2.592513 4.816506 3.359438 39 H 2.120079 4.742970 3.363910 4.341798 2.596603 11 12 13 14 15 11 H 0.000000 12 H 1.786701 0.000000 13 C 2.155877 2.165421 0.000000 14 H 3.068574 2.457594 1.093549 0.000000 15 H 2.432168 2.523316 1.101283 1.749732 0.000000 16 C 5.787645 5.985257 4.884341 4.764978 5.894610 17 H 6.104205 6.482831 5.064521 5.016795 5.967283 18 H 5.977474 6.319822 5.453460 5.473125 6.485871 19 H 6.553505 6.491573 5.481893 5.154663 6.497324 20 C 3.252959 4.289723 2.416670 3.222913 2.392072 21 H 2.697171 4.020999 2.602677 3.607682 2.381115 22 H 4.046955 5.226189 3.378824 4.120415 3.481917 23 H 3.924830 4.672997 2.693038 3.277510 2.334119 24 C 4.497511 4.148054 3.828291 3.558724 4.923125 25 H 4.968962 4.785035 4.687236 4.559179 5.784496 26 H 5.359778 4.732217 4.405111 3.872719 5.453714 27 C 3.407728 2.723321 3.032570 2.830823 4.054117 28 H 3.540187 2.446232 2.665393 2.133002 3.577760 29 H 3.998190 3.116171 3.976867 3.758006 4.922807 30 C 4.180539 4.458608 2.461097 2.453188 3.094699 31 H 4.822542 5.373668 3.385519 3.533720 3.946568 32 H 4.698687 4.789726 2.712039 2.496354 3.026661 33 C 4.614183 4.486999 2.997062 2.595582 3.902712 34 H 4.478243 3.935277 2.760049 2.024097 3.648484 35 H 5.711003 5.535221 4.016621 3.508194 4.836005 36 C 2.548593 2.650294 3.785336 4.218007 4.541272 37 H 2.942535 2.435035 4.107816 4.386766 4.758644 38 H 3.543346 3.671186 4.606050 4.955124 5.465212 39 H 2.254240 2.958908 4.006932 4.671597 4.589868 16 17 18 19 20 16 C 0.000000 17 H 1.100380 0.000000 18 H 1.098255 1.795451 0.000000 19 H 1.106929 1.802139 1.806601 0.000000 20 C 5.171123 4.873590 5.669323 6.017946 0.000000 21 H 5.881073 5.693846 6.245419 6.775015 1.098214 22 H 5.026367 4.546152 5.449613 5.947112 1.097903 23 H 5.793086 5.432510 6.431308 6.522865 1.106421 24 C 2.425127 3.370937 2.730999 2.617133 5.187844 25 H 2.551083 3.602383 2.399932 2.769615 5.868072 26 H 2.750903 3.690313 3.238579 2.480307 5.899417 27 C 3.802170 4.605393 4.077651 4.107847 4.902983 28 H 4.311845 5.002809 4.807260 4.496396 4.836798 29 H 4.525244 5.443300 4.640789 4.706959 5.926881 30 C 3.372207 3.125178 4.204424 3.960377 2.405310 31 H 3.231476 2.654196 3.994680 3.935965 2.554763 32 H 4.296678 3.989675 5.213034 4.719545 2.675709 33 C 2.427847 2.587730 3.380569 2.735659 3.770022 34 H 3.231914 3.599628 4.116532 3.330798 4.189514 35 H 2.416276 2.389116 3.503918 2.383982 4.556597 36 C 5.286938 5.991275 5.147910 5.904753 5.212754 37 H 6.048944 6.809638 5.990933 6.536227 5.870636 38 H 5.028735 5.831071 4.695621 5.605266 5.881647 39 H 5.879076 6.452949 5.685294 6.626350 5.054008 21 22 23 24 25 21 H 0.000000 22 H 1.789380 0.000000 23 H 1.799218 1.803241 0.000000 24 C 5.623885 5.515454 5.797556 0.000000 25 H 6.220781 6.081463 6.598311 1.099617 0.000000 26 H 6.430862 6.258339 6.361526 1.107754 1.787558 27 C 5.104351 5.488160 5.477798 1.536421 2.178464 28 H 5.097289 5.562693 5.200747 2.202019 3.087091 29 H 6.027576 6.522345 6.515787 2.130706 2.371860 30 C 3.363350 2.678154 2.614289 3.628001 4.488514 31 H 3.581914 2.346447 2.862441 4.160253 4.852892 32 H 3.662192 3.082819 2.400041 4.450987 5.404888 33 C 4.582267 4.051361 4.066382 2.426676 3.365733 34 H 4.879021 4.705783 4.370197 2.363769 3.448539 35 H 5.473619 4.692356 4.726398 3.042731 3.884131 36 C 4.919764 5.758124 6.026378 3.498963 3.485162 37 H 5.544513 6.546111 6.560358 3.974975 4.048779 38 H 5.681871 6.281480 6.761022 3.348693 2.994570 39 H 4.559675 5.555766 5.927164 4.384410 4.355285 26 27 28 29 30 26 H 0.000000 27 C 2.156885 0.000000 28 H 2.415236 1.101193 0.000000 29 H 2.531169 1.101616 1.755722 0.000000 30 C 4.033282 3.855271 3.688175 4.953712 0.000000 31 H 4.617649 4.633362 4.638408 5.716851 1.102792 32 H 4.676225 4.540719 4.123277 5.616575 1.108328 33 C 2.598030 3.023612 2.909550 4.040296 1.522505 34 H 2.305703 2.566033 2.111506 3.510295 2.179501 35 H 2.896031 3.914814 3.765842 4.838599 2.163093 36 C 4.402492 2.443131 3.193504 2.393390 5.234265 37 H 4.690297 2.667721 3.174220 2.299427 5.839430 38 H 4.257131 2.686804 3.654965 2.431722 5.665382 39 H 5.359012 3.399426 4.068178 3.480264 5.557099 31 32 33 34 35 31 H 0.000000 32 H 1.789062 0.000000 33 C 2.157210 2.181964 0.000000 34 H 3.081855 2.506929 1.099974 0.000000 35 H 2.466009 2.542676 1.101517 1.764987 0.000000 36 C 5.827276 6.019837 4.935336 4.735069 5.950721 37 H 6.564625 6.498503 5.463101 5.049000 6.466098 38 H 6.145150 6.553543 5.173300 5.072084 6.091817 39 H 6.055544 6.338933 5.530663 5.442494 6.582543 36 37 38 39 36 C 0.000000 37 H 1.104844 0.000000 38 H 1.097964 1.804009 0.000000 39 H 1.098298 1.801157 1.791221 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 0.024906 0.147772 -0.573045 2 16 0 1.564831 1.677113 0.128084 3 16 0 1.523165 -1.591457 -0.526271 4 16 0 3.580089 0.926043 -0.258290 5 16 0 3.438378 -0.999603 0.290701 6 7 0 -1.782185 1.508671 0.001082 7 7 0 -1.845648 -1.295946 -0.676699 8 8 0 -0.248458 0.507471 -2.199270 9 7 0 -0.683588 -0.460337 1.772934 10 6 0 -1.700832 1.773229 1.465681 11 1 0 -0.758529 2.317854 1.636175 12 1 0 -2.536224 2.427236 1.778076 13 6 0 -1.704362 0.495834 2.294542 14 1 0 -2.693954 0.030493 2.298182 15 1 0 -1.489539 0.748720 3.344650 16 6 0 -1.553464 -2.378403 -1.651693 17 1 0 -0.873631 -3.099819 -1.173965 18 1 0 -1.068078 -1.949126 -2.538421 19 1 0 -2.489906 -2.891527 -1.943364 20 6 0 0.456840 -0.496187 2.725115 21 1 0 0.833368 0.525008 2.871609 22 1 0 1.262047 -1.121672 2.317927 23 1 0 0.118890 -0.905916 3.695722 24 6 0 -2.902480 -0.408322 -1.227222 25 1 0 -2.623189 -0.142974 -2.257146 26 1 0 -3.869805 -0.947151 -1.259843 27 6 0 -3.087249 0.859815 -0.379709 28 1 0 -3.688477 0.671584 0.523464 29 1 0 -3.677423 1.562184 -0.989570 30 6 0 -1.234292 -1.835450 1.661177 31 1 0 -0.393127 -2.483029 1.362458 32 1 0 -1.610790 -2.192411 2.640575 33 6 0 -2.324053 -1.897075 0.599741 34 1 0 -3.224432 -1.350425 0.916652 35 1 0 -2.631879 -2.941931 0.435853 36 6 0 -1.662743 2.819769 -0.693160 37 1 0 -2.517857 3.465680 -0.424352 38 1 0 -1.649178 2.647847 -1.777496 39 1 0 -0.724314 3.303687 -0.390783 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4148193 0.2399526 0.2232083 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2426.0369764194 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53290 LenP2D= 107150. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 5.11D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999937 -0.009564 -0.005606 -0.001963 Ang= -1.29 deg. ExpMin= 3.30D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 18855147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 613 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 696 497. Error on total polarization charges = 0.02086 SCF Done: E(RMN15L) = -2255.48783930 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0239 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53290 LenP2D= 107150. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.002752634 0.000910056 -0.001843508 2 16 -0.002177234 0.001542168 -0.000496684 3 16 -0.001266982 -0.000893869 -0.000007246 4 16 -0.000163102 -0.001402778 -0.001869742 5 16 0.001504467 0.001510952 0.001348136 6 7 -0.003876887 -0.000483204 -0.001795163 7 7 0.000868874 -0.001615076 0.002303056 8 8 -0.001178831 0.000201597 -0.000698091 9 7 -0.000701887 -0.000473082 0.000794135 10 6 0.001053740 0.002739473 -0.001417465 11 1 -0.000574278 0.000237511 0.001376244 12 1 0.001139796 0.001295173 -0.000318302 13 6 0.000596727 -0.001610342 0.003220011 14 1 0.002564013 -0.001609307 -0.002783942 15 1 -0.000935056 0.000863336 0.000070714 16 6 0.000557189 0.000917560 -0.001157377 17 1 0.000069685 -0.000626012 0.000550425 18 1 0.000431122 -0.000140890 0.000623346 19 1 -0.000118041 -0.000139287 -0.000434623 20 6 0.001414920 -0.000823521 0.000752656 21 1 -0.000182324 0.000347412 0.001212398 22 1 -0.000092402 -0.000532724 0.000627488 23 1 -0.000208802 0.000260730 -0.000481264 24 6 0.001563815 0.003195666 -0.000836745 25 1 -0.001631155 -0.000416192 0.001214824 26 1 0.000834412 -0.001435383 -0.000040776 27 6 0.002633749 -0.001728248 0.002910436 28 1 -0.002174754 -0.001022312 0.000182154 29 1 0.000006177 0.002153511 0.000211959 30 6 -0.001525886 -0.001367840 0.001413571 31 1 -0.000674065 -0.000389684 -0.000661660 32 1 0.001390727 0.000885576 -0.000283108 33 6 -0.001514924 0.003420727 -0.001354851 34 1 -0.001629601 -0.000649042 -0.002024557 35 1 0.000272055 -0.000864501 -0.000405274 36 6 0.000387276 -0.002184600 -0.000579845 37 1 0.000269578 0.000687656 -0.000185472 38 1 0.000725194 -0.000534642 0.000234117 39 1 -0.000409939 -0.000226570 0.000630026 ------------------------------------------------------------------- Cartesian Forces: Max 0.003876887 RMS 0.001346913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003973731 RMS 0.000991412 Search for a local minimum. Step number 17 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 DE= -3.82D-03 DEPred=-4.49D-03 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 1.12D+00 DXNew= 5.0454D+00 3.3718D+00 Trust test= 8.49D-01 RLast= 1.12D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00496 0.00657 0.00736 0.00860 Eigenvalues --- 0.01055 0.01240 0.01386 0.01489 0.01802 Eigenvalues --- 0.02263 0.02512 0.02748 0.03256 0.03380 Eigenvalues --- 0.03659 0.04252 0.04590 0.04734 0.05159 Eigenvalues --- 0.05515 0.05618 0.05732 0.05838 0.05967 Eigenvalues --- 0.06051 0.06088 0.06192 0.06237 0.06395 Eigenvalues --- 0.06495 0.06698 0.07070 0.07105 0.07174 Eigenvalues --- 0.07529 0.07574 0.07890 0.08340 0.08497 Eigenvalues --- 0.08860 0.09008 0.09117 0.09233 0.09398 Eigenvalues --- 0.09517 0.09690 0.09887 0.10139 0.10484 Eigenvalues --- 0.11145 0.11592 0.12209 0.13014 0.14183 Eigenvalues --- 0.14796 0.15678 0.15941 0.15981 0.15998 Eigenvalues --- 0.16001 0.16016 0.16032 0.16086 0.16195 Eigenvalues --- 0.16346 0.16750 0.17181 0.18136 0.18488 Eigenvalues --- 0.20088 0.21099 0.21572 0.22021 0.23986 Eigenvalues --- 0.30256 0.31838 0.32414 0.33565 0.34916 Eigenvalues --- 0.35950 0.36762 0.37912 0.38394 0.38982 Eigenvalues --- 0.44302 0.48204 0.49341 0.50171 0.52170 Eigenvalues --- 0.52444 0.52818 0.53168 0.53264 0.53411 Eigenvalues --- 0.53544 0.53588 0.53717 0.53888 0.54012 Eigenvalues --- 0.54299 0.54728 0.54910 0.55024 0.55096 Eigenvalues --- 0.55167 0.55504 0.55645 0.55807 0.55935 Eigenvalues --- 0.72321 RFO step: Lambda=-1.85892961D-03 EMin= 2.28043533D-03 Quartic linear search produced a step of 0.00500. Iteration 1 RMS(Cart)= 0.03401796 RMS(Int)= 0.00049828 Iteration 2 RMS(Cart)= 0.00065405 RMS(Int)= 0.00011141 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00011141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31000 0.00141 0.00004 0.01985 0.01992 4.32992 R2 4.33892 0.00090 0.00002 0.01145 0.01150 4.35042 R3 4.41049 -0.00161 0.00005 -0.01561 -0.01546 4.39503 R4 4.46953 -0.00051 0.00004 -0.01284 -0.01305 4.45647 R5 3.18951 -0.00133 0.00001 0.00009 0.00009 3.18960 R6 4.12924 -0.00042 0.00014 0.00424 0.00436 4.13360 R7 4.09062 -0.00080 0.00002 -0.00344 -0.00343 4.08720 R8 3.79340 -0.00234 0.00001 -0.00672 -0.00673 3.78667 R9 2.81668 -0.00143 -0.00008 -0.00809 -0.00816 2.80852 R10 2.84666 -0.00131 0.00002 -0.00071 -0.00068 2.84598 R11 2.81259 -0.00047 0.00000 -0.00024 -0.00024 2.81235 R12 2.80782 0.00002 -0.00001 0.00221 0.00220 2.81001 R13 2.80791 0.00125 0.00001 0.01471 0.01476 2.82267 R14 2.81533 0.00257 -0.00010 0.00986 0.00963 2.82496 R15 2.82090 0.00156 0.00010 0.01002 0.01005 2.83095 R16 2.80833 -0.00097 0.00004 0.00143 0.00147 2.80980 R17 2.80718 0.00052 0.00002 0.00337 0.00356 2.81074 R18 2.08181 0.00139 -0.00000 0.00326 0.00325 2.08506 R19 2.09000 0.00174 0.00005 0.00813 0.00818 2.09818 R20 2.87758 -0.00101 0.00003 -0.00168 -0.00154 2.87603 R21 2.06651 0.00397 -0.00001 0.00760 0.00759 2.07410 R22 2.08112 0.00118 0.00001 0.00560 0.00561 2.08673 R23 2.07942 0.00002 0.00002 0.00145 0.00147 2.08088 R24 2.07540 0.00071 -0.00001 0.00093 0.00092 2.07632 R25 2.09179 0.00022 0.00000 0.00064 0.00064 2.09244 R26 2.07532 0.00108 0.00004 0.00491 0.00495 2.08027 R27 2.07474 0.00067 0.00001 0.00251 0.00252 2.07725 R28 2.09083 0.00057 -0.00002 -0.00006 -0.00008 2.09075 R29 2.07797 0.00057 0.00000 0.00124 0.00124 2.07921 R30 2.09335 0.00086 0.00001 0.00230 0.00231 2.09566 R31 2.90341 -0.00074 -0.00009 -0.00254 -0.00264 2.90077 R32 2.08095 -0.00050 -0.00002 -0.00084 -0.00086 2.08009 R33 2.08175 0.00071 0.00001 0.00144 0.00144 2.08320 R34 2.08398 0.00053 0.00004 0.00352 0.00355 2.08753 R35 2.09444 0.00014 -0.00001 0.00055 0.00054 2.09498 R36 2.87712 -0.00090 -0.00004 0.00407 0.00416 2.88127 R37 2.07865 -0.00075 0.00000 -0.00054 -0.00054 2.07811 R38 2.08157 0.00095 0.00003 0.00449 0.00452 2.08608 R39 2.08785 0.00073 -0.00000 0.00196 0.00195 2.08981 R40 2.07485 0.00086 -0.00000 0.00168 0.00168 2.07653 R41 2.07548 0.00059 0.00000 0.00225 0.00225 2.07774 A1 1.63192 0.00003 0.00003 0.00270 0.00257 1.63449 A2 1.62699 -0.00068 0.00005 -0.00282 -0.00257 1.62442 A3 2.84645 -0.00082 -0.00001 -0.00385 -0.00404 2.84241 A4 1.83656 0.00088 -0.00006 0.00293 0.00291 1.83947 A5 2.79907 0.00079 -0.00014 -0.00048 -0.00072 2.79835 A6 1.62542 0.00012 0.00002 -0.00918 -0.00907 1.61634 A7 1.86162 0.00003 0.00001 0.00207 0.00210 1.86372 A8 1.32261 0.00042 -0.00012 0.00696 0.00667 1.32928 A9 1.55814 -0.00063 0.00010 -0.00221 -0.00206 1.55608 A10 1.53055 -0.00015 0.00003 0.00504 0.00515 1.53571 A11 1.91544 -0.00066 -0.00007 -0.01617 -0.01620 1.89924 A12 1.95834 -0.00056 -0.00002 -0.00633 -0.00633 1.95201 A13 1.78878 0.00032 -0.00002 0.00071 0.00050 1.78928 A14 1.79418 0.00069 -0.00005 -0.00384 -0.00405 1.79013 A15 1.87858 -0.00072 0.00001 0.01903 0.01911 1.89769 A16 1.93633 0.00003 0.00010 0.00484 0.00506 1.94139 A17 1.91428 0.00065 -0.00003 -0.00508 -0.00540 1.90888 A18 1.95209 0.00113 -0.00016 -0.01905 -0.01945 1.93265 A19 1.87297 0.00021 0.00003 0.01272 0.01273 1.88570 A20 1.90821 -0.00126 0.00006 -0.01179 -0.01159 1.89663 A21 1.89434 0.00168 0.00005 0.00824 0.00839 1.90273 A22 1.78657 -0.00036 -0.00002 0.00483 0.00485 1.79142 A23 2.05185 -0.00219 -0.00008 -0.01864 -0.01907 2.03278 A24 1.90916 -0.00123 0.00012 -0.00855 -0.00851 1.90064 A25 1.90859 -0.00017 0.00006 -0.00526 -0.00508 1.90351 A26 1.90719 0.00224 -0.00012 0.02004 0.02013 1.92731 A27 1.89265 0.00178 -0.00004 -0.00067 -0.00076 1.89189 A28 1.94521 -0.00172 0.00004 -0.00056 -0.00035 1.94486 A29 1.88637 -0.00002 -0.00002 -0.00327 -0.00331 1.88306 A30 1.86137 -0.00022 0.00013 0.00904 0.00927 1.87064 A31 1.91907 0.00071 -0.00006 -0.00225 -0.00215 1.91693 A32 1.96690 -0.00166 0.00017 -0.00798 -0.00821 1.95870 A33 1.88602 -0.00022 -0.00008 -0.00443 -0.00457 1.88145 A34 1.90971 -0.00061 -0.00007 0.00196 0.00213 1.91184 A35 1.91831 0.00196 -0.00009 0.00384 0.00374 1.92205 A36 1.92362 -0.00093 0.00005 0.00108 0.00101 1.92463 A37 1.92560 -0.00074 0.00007 -0.00505 -0.00503 1.92057 A38 1.92504 0.00082 -0.00015 -0.01310 -0.01321 1.91183 A39 1.94001 0.00245 0.00023 0.01378 0.01397 1.95397 A40 1.90281 -0.00181 -0.00015 -0.00078 -0.00087 1.90193 A41 1.84529 0.00027 -0.00005 0.00394 0.00381 1.84910 A42 1.89044 0.00107 -0.00005 0.00342 0.00336 1.89380 A43 1.90918 -0.00022 -0.00002 -0.00514 -0.00516 1.90401 A44 1.92224 -0.00011 -0.00000 -0.00139 -0.00140 1.92084 A45 1.91106 -0.00040 0.00003 0.00087 0.00091 1.91197 A46 1.91044 -0.00037 0.00002 0.00062 0.00065 1.91108 A47 1.92020 0.00004 0.00002 0.00165 0.00167 1.92187 A48 1.90301 -0.00014 -0.00003 0.00377 0.00374 1.90675 A49 1.91657 -0.00046 0.00003 -0.00152 -0.00148 1.91509 A50 1.91411 0.00035 -0.00000 -0.00097 -0.00097 1.91314 A51 1.90474 -0.00026 0.00000 -0.00375 -0.00374 1.90100 A52 1.90928 0.00022 -0.00001 0.00013 0.00012 1.90939 A53 1.91601 0.00028 0.00001 0.00233 0.00234 1.91834 A54 1.88654 -0.00104 0.00015 -0.00889 -0.00874 1.87780 A55 1.91923 -0.00005 0.00004 -0.00172 -0.00160 1.91763 A56 1.95435 -0.00003 -0.00023 0.00888 0.00840 1.96275 A57 1.88766 0.00014 0.00002 -0.00046 -0.00049 1.88717 A58 1.92626 0.00031 0.00016 -0.00260 -0.00227 1.92399 A59 1.88884 0.00068 -0.00013 0.00450 0.00436 1.89320 A60 1.97227 0.00065 -0.00017 0.00095 0.00057 1.97284 A61 1.91698 -0.00074 -0.00004 -0.01509 -0.01540 1.90158 A62 1.90652 -0.00102 0.00018 -0.00134 -0.00128 1.90523 A63 1.95735 -0.00044 -0.00009 -0.01575 -0.01602 1.94133 A64 1.86011 0.00114 0.00018 0.02896 0.02920 1.88931 A65 1.84475 0.00043 -0.00002 0.00431 0.00440 1.84915 A66 1.85583 0.00026 -0.00010 -0.00114 -0.00141 1.85442 A67 1.93649 0.00008 0.00004 -0.00714 -0.00694 1.92954 A68 1.93400 -0.00000 -0.00003 0.00781 0.00771 1.94170 A69 1.88530 0.00024 -0.00001 0.00175 0.00173 1.88704 A70 1.91065 0.00048 -0.00007 0.00561 0.00557 1.91621 A71 1.93894 -0.00098 0.00017 -0.00658 -0.00640 1.93254 A72 1.92958 -0.00344 0.00004 0.01073 0.01028 1.93987 A73 1.88512 0.00281 -0.00006 0.01220 0.01221 1.89733 A74 1.92304 0.00056 0.00001 -0.00653 -0.00621 1.91683 A75 1.94434 -0.00003 -0.00004 -0.01243 -0.01237 1.93197 A76 1.92000 0.00114 -0.00000 -0.00214 -0.00205 1.91795 A77 1.86035 -0.00090 0.00005 -0.00224 -0.00230 1.85805 A78 1.91707 -0.00003 -0.00001 -0.00161 -0.00162 1.91545 A79 1.90045 -0.00010 -0.00002 -0.00209 -0.00211 1.89834 A80 1.90528 0.00017 -0.00002 -0.00072 -0.00074 1.90455 A81 1.91918 -0.00001 0.00000 0.00007 0.00007 1.91925 A82 1.91425 0.00005 0.00004 0.00358 0.00362 1.91786 A83 1.90745 -0.00007 0.00001 0.00073 0.00074 1.90819 D1 0.36000 0.00026 -0.00002 0.01087 0.01081 0.37081 D2 -3.10359 0.00086 -0.00014 0.01032 0.01004 -3.09355 D3 2.33069 -0.00035 0.00014 -0.01931 -0.01914 2.31155 D4 -1.53061 0.00008 -0.00003 0.00742 0.00736 -1.52325 D5 0.09642 -0.00055 0.00010 -0.00022 -0.00016 0.09626 D6 -1.82039 0.00066 0.00001 0.00111 0.00104 -1.81936 D7 -2.77352 0.00027 0.00009 0.00672 0.00687 -2.76665 D8 1.96457 0.00039 0.00005 0.00409 0.00411 1.96867 D9 -1.04817 0.00175 0.00015 0.00591 0.00603 -1.04214 D10 3.09406 0.00081 0.00028 0.01396 0.01433 3.10839 D11 0.98418 0.00194 0.00017 0.02893 0.02910 1.01328 D12 0.86944 0.00065 0.00023 0.00548 0.00568 0.87512 D13 -1.27151 -0.00029 0.00037 0.01353 0.01397 -1.25754 D14 2.90180 0.00084 0.00025 0.02850 0.02874 2.93054 D15 1.86625 0.00090 0.00019 -0.00264 -0.00257 1.86369 D16 -0.27470 -0.00004 0.00033 0.00542 0.00573 -0.26897 D17 -2.38458 0.00110 0.00021 0.02038 0.02050 -2.36408 D18 -2.88445 0.00090 0.00020 0.00310 0.00323 -2.88122 D19 1.25779 -0.00004 0.00034 0.01115 0.01152 1.26931 D20 -0.85209 0.00109 0.00022 0.02612 0.02629 -0.82580 D21 -2.73473 -0.00020 -0.00002 0.00734 0.00726 -2.72747 D22 1.53105 0.00068 -0.00017 0.01137 0.01114 1.54218 D23 -0.55826 -0.00066 0.00004 -0.00704 -0.00699 -0.56524 D24 -0.76314 -0.00082 0.00013 -0.02119 -0.02104 -0.78418 D25 -2.78056 0.00006 -0.00001 -0.01716 -0.01716 -2.79772 D26 1.41333 -0.00128 0.00020 -0.03557 -0.03528 1.37804 D27 2.66481 -0.00142 0.00024 -0.02249 -0.02216 2.64265 D28 0.64740 -0.00054 0.00010 -0.01846 -0.01828 0.62911 D29 -1.44191 -0.00189 0.00031 -0.03686 -0.03641 -1.47831 D30 1.09687 -0.00080 0.00015 -0.01865 -0.01851 1.07837 D31 -0.92054 0.00008 0.00000 -0.01462 -0.01463 -0.93517 D32 -3.00984 -0.00126 0.00022 -0.03303 -0.03275 -3.04259 D33 -0.73789 -0.00026 -0.00009 -0.02330 -0.02339 -0.76128 D34 -0.54963 0.00022 -0.00018 -0.01460 -0.01471 -0.56433 D35 0.73984 0.00048 0.00016 0.02733 0.02756 0.76739 D36 1.08943 0.00061 0.00020 0.03363 0.03387 1.12330 D37 3.13017 0.00060 0.00015 0.03227 0.03251 -3.12050 D38 -1.00635 0.00248 0.00011 0.02996 0.03003 -0.97631 D39 -3.06254 0.00086 0.00022 0.04052 0.04061 -3.02194 D40 -1.02180 0.00085 0.00017 0.03916 0.03925 -0.98255 D41 1.12487 0.00274 0.00013 0.03686 0.03677 1.16164 D42 -0.96980 0.00011 0.00022 0.02296 0.02303 -0.94677 D43 1.07095 0.00010 0.00017 0.02160 0.02167 1.09262 D44 -3.06557 0.00199 0.00013 0.01929 0.01920 -3.04638 D45 -0.15199 0.00007 -0.00070 0.00420 0.00360 -0.14838 D46 2.04804 -0.00060 -0.00100 -0.02780 -0.02875 2.01928 D47 -2.21934 -0.00108 -0.00095 -0.03182 -0.03271 -2.25205 D48 -2.24976 0.00021 -0.00067 -0.01045 -0.01091 -2.26067 D49 -0.04973 -0.00047 -0.00097 -0.04245 -0.04327 -0.09300 D50 1.96607 -0.00094 -0.00091 -0.04647 -0.04722 1.91885 D51 1.96147 0.00007 -0.00064 -0.00680 -0.00750 1.95397 D52 -2.12169 -0.00061 -0.00094 -0.03880 -0.03986 -2.16155 D53 -0.10588 -0.00108 -0.00088 -0.04281 -0.04382 -0.14970 D54 3.14013 0.00017 0.00036 0.02627 0.02668 -3.11638 D55 1.03761 0.00026 0.00038 0.02846 0.02888 1.06649 D56 -1.04359 0.00031 0.00039 0.02923 0.02966 -1.01392 D57 -1.10717 -0.00023 0.00037 0.05324 0.05371 -1.05346 D58 3.07349 -0.00014 0.00038 0.05543 0.05591 3.12940 D59 0.99230 -0.00009 0.00039 0.05621 0.05670 1.04900 D60 1.01334 0.00053 0.00022 0.03104 0.03112 1.04446 D61 -1.08918 0.00062 0.00024 0.03323 0.03332 -1.05586 D62 3.11281 0.00067 0.00025 0.03400 0.03411 -3.13627 D63 1.33834 -0.00081 -0.00019 -0.05094 -0.05122 1.28712 D64 -0.74359 -0.00083 -0.00019 -0.05104 -0.05131 -0.79489 D65 -2.85607 -0.00067 -0.00020 -0.04892 -0.04920 -2.90527 D66 -3.00858 -0.00099 -0.00013 -0.04535 -0.04557 -3.05414 D67 1.19269 -0.00101 -0.00013 -0.04545 -0.04565 1.14703 D68 -0.91979 -0.00085 -0.00014 -0.04333 -0.04355 -0.96334 D69 -0.92054 0.00090 -0.00016 -0.02924 -0.02924 -0.94978 D70 -3.00246 0.00088 -0.00016 -0.02934 -0.02933 -3.03179 D71 1.16825 0.00104 -0.00017 -0.02722 -0.02722 1.14102 D72 1.15669 0.00068 -0.00036 0.02233 0.02198 1.17867 D73 -3.06933 0.00021 -0.00023 0.01561 0.01545 -3.05388 D74 -0.96874 0.00101 -0.00053 0.02596 0.02545 -0.94330 D75 -0.84994 -0.00055 -0.00046 0.01408 0.01357 -0.83637 D76 1.20722 -0.00102 -0.00033 0.00736 0.00704 1.21426 D77 -2.97538 -0.00022 -0.00062 0.01771 0.01704 -2.95834 D78 -2.93885 -0.00096 -0.00054 0.01353 0.01282 -2.92603 D79 -0.88169 -0.00143 -0.00041 0.00682 0.00629 -0.87540 D80 1.21890 -0.00063 -0.00070 0.01717 0.01629 1.23519 D81 -0.33536 -0.00036 -0.00045 0.05062 0.04993 -0.28543 D82 1.79608 -0.00071 -0.00050 0.04982 0.04908 1.84517 D83 -2.46141 0.00011 -0.00048 0.05054 0.04986 -2.41155 D84 1.83400 0.00008 -0.00038 0.04278 0.04240 1.87640 D85 -2.31775 -0.00027 -0.00044 0.04198 0.04156 -2.27619 D86 -0.29206 0.00056 -0.00042 0.04270 0.04234 -0.24972 D87 -2.35994 -0.00016 -0.00027 0.04128 0.04107 -2.31886 D88 -0.22850 -0.00051 -0.00033 0.04048 0.04023 -0.18827 D89 1.79719 0.00031 -0.00030 0.04120 0.04101 1.83820 D90 1.86473 -0.00332 0.00059 -0.00622 -0.00550 1.85922 D91 -2.26944 -0.00136 0.00096 0.00852 0.00944 -2.26000 D92 -0.23722 -0.00099 0.00085 0.00249 0.00336 -0.23386 D93 -2.34411 -0.00325 0.00056 -0.01100 -0.01025 -2.35436 D94 -0.19510 -0.00129 0.00093 0.00374 0.00469 -0.19040 D95 1.83713 -0.00091 0.00082 -0.00229 -0.00139 1.83573 D96 -0.96459 -0.00099 0.00002 -0.00644 -0.00632 -0.97091 D97 -3.05073 -0.00032 0.00002 -0.00325 -0.00314 -3.05387 D98 1.12561 -0.00060 -0.00002 -0.00456 -0.00448 1.12112 D99 -3.07571 0.00006 0.00002 -0.00346 -0.00354 -3.07924 D100 1.12134 0.00073 0.00001 -0.00027 -0.00035 1.12099 D101 -0.98551 0.00045 -0.00002 -0.00158 -0.00170 -0.98721 D102 -3.05139 -0.00028 -0.00009 0.01652 0.01635 -3.03504 D103 -1.00555 0.00021 -0.00014 0.01419 0.01398 -0.99158 D104 1.15696 -0.00101 0.00008 0.00621 0.00627 1.16322 D105 -0.97330 0.00087 -0.00013 0.01330 0.01313 -0.96016 D106 1.07254 0.00135 -0.00018 0.01097 0.01076 1.08330 D107 -3.04813 0.00014 0.00004 0.00299 0.00305 -3.04508 D108 0.87785 -0.00096 -0.00046 -0.01606 -0.01658 0.86127 D109 -1.26273 -0.00104 -0.00074 -0.01983 -0.02054 -1.28327 D110 2.99312 -0.00169 -0.00072 -0.03207 -0.03279 2.96033 D111 -1.18985 0.00077 -0.00069 -0.02369 -0.02442 -1.21428 D112 2.95275 0.00068 -0.00096 -0.02746 -0.02839 2.92437 D113 0.92541 0.00004 -0.00095 -0.03969 -0.04064 0.88478 D114 3.02494 0.00023 -0.00049 -0.02176 -0.02237 3.00257 D115 0.88436 0.00015 -0.00076 -0.02553 -0.02634 0.85803 D116 -1.14298 -0.00050 -0.00075 -0.03777 -0.03859 -1.18156 D117 0.79334 -0.00053 0.00082 -0.02211 -0.02150 0.77184 D118 -1.38491 0.00030 0.00110 0.01002 0.01100 -1.37392 D119 2.88750 -0.00065 0.00106 -0.00404 -0.00294 2.88456 D120 -1.30914 0.00060 0.00066 -0.01498 -0.01445 -1.32359 D121 2.79579 0.00143 0.00095 0.01715 0.01805 2.81383 D122 0.78502 0.00047 0.00091 0.00309 0.00411 0.78912 D123 2.91154 -0.00016 0.00062 -0.01562 -0.01515 2.89638 D124 0.73329 0.00067 0.00090 0.01651 0.01734 0.75062 D125 -1.27749 -0.00028 0.00086 0.00245 0.00340 -1.27409 D126 0.88711 0.00087 0.00030 -0.02938 -0.02939 0.85772 D127 -1.20918 -0.00035 0.00037 -0.04375 -0.04344 -1.25262 D128 3.01496 0.00006 0.00034 -0.03190 -0.03177 2.98319 D129 -1.15430 0.00026 0.00049 -0.03600 -0.03570 -1.19000 D130 3.03259 -0.00096 0.00056 -0.05037 -0.04975 2.98284 D131 0.97354 -0.00055 0.00053 -0.03853 -0.03807 0.93547 D132 3.04822 0.00026 0.00045 -0.03767 -0.03741 3.01082 D133 0.95193 -0.00095 0.00052 -0.05205 -0.05146 0.90047 D134 -1.10712 -0.00054 0.00049 -0.04020 -0.03978 -1.14690 Item Value Threshold Converged? Maximum Force 0.003974 0.000450 NO RMS Force 0.000991 0.000300 NO Maximum Displacement 0.181628 0.001800 NO RMS Displacement 0.034134 0.001200 NO Predicted change in Energy=-1.033265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.245544 0.312950 18.711852 2 16 0 3.897732 1.614205 20.031008 3 16 0 3.671018 -1.351960 18.490939 4 16 0 2.359824 0.347905 20.934376 5 16 0 1.785688 -0.801864 19.396947 6 7 0 6.643814 2.090775 18.170276 7 7 0 6.517798 -0.501471 16.900913 8 8 0 6.442275 -0.281703 19.742923 9 7 0 4.372582 1.350412 16.615175 10 6 0 5.838853 3.143006 17.496743 11 1 0 5.106812 3.515040 18.233712 12 1 0 6.493724 3.992607 17.210199 13 6 0 5.104982 2.611868 16.273795 14 1 0 5.785857 2.435216 15.431266 15 1 0 4.385406 3.374568 15.927570 16 6 0 6.641301 -1.978464 17.020895 17 1 0 5.673593 -2.432727 16.756831 18 1 0 6.896784 -2.234641 18.058362 19 1 0 7.424573 -2.351172 16.332694 20 6 0 2.919006 1.655694 16.684010 21 1 0 2.753281 2.471878 17.403879 22 1 0 2.368571 0.765909 17.021090 23 1 0 2.557187 1.966917 15.685864 24 6 0 7.856722 0.116811 17.137828 25 1 0 8.275074 -0.335211 18.049561 26 1 0 8.535542 -0.118849 16.293140 27 6 0 7.779658 1.642446 17.288809 28 1 0 7.688120 2.135819 16.309101 29 1 0 8.731767 1.995418 17.717927 30 6 0 4.571636 0.307514 15.573522 31 1 0 3.912947 -0.535131 15.849892 32 1 0 4.252525 0.683271 14.580544 33 6 0 6.021464 -0.162604 15.532132 34 1 0 6.670215 0.615457 15.104277 35 1 0 6.112114 -1.043021 14.872388 36 6 0 7.209821 2.671498 19.418169 37 1 0 7.855543 3.534138 19.169451 38 1 0 7.797729 1.898783 19.932708 39 1 0 6.386217 2.996512 20.070030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.291295 0.000000 3 S 2.302142 3.349828 0.000000 4 S 3.642556 2.187408 3.252561 0.000000 5 S 3.699022 3.271109 2.162851 2.003819 0.000000 6 N 2.325752 3.351180 4.559908 5.387988 5.785625 7 N 2.358265 4.597643 3.369817 5.854828 5.358477 8 O 1.687864 3.186246 3.223784 4.299113 4.698305 9 N 2.496887 3.458755 3.363554 4.869467 4.366069 10 C 3.136514 3.539446 5.088482 5.633254 5.966650 11 H 3.240563 2.881895 5.080882 4.987011 5.569438 12 H 4.165668 4.511422 6.178378 6.651502 7.066429 13 C 3.353939 4.070557 4.762763 5.863654 5.694326 14 H 3.944388 5.039513 5.308186 6.810197 6.496665 15 H 4.226768 4.491648 5.424138 6.191267 6.019775 16 C 3.171443 5.430950 3.372850 6.249669 5.532358 17 H 3.397658 5.500143 2.861030 6.013723 4.974508 18 H 3.105457 5.263009 3.372212 5.960286 5.474300 19 H 4.184030 6.468411 4.443604 7.356097 6.602046 20 C 3.365692 3.487409 3.588383 4.482032 3.831974 21 H 3.547272 2.991183 4.079911 4.138898 3.952966 22 H 3.367614 3.481026 2.888285 3.935557 2.905574 23 H 4.372582 4.560893 4.485979 5.496093 4.693985 24 C 3.055205 5.127015 4.637706 6.684540 6.542556 25 H 3.168091 5.185314 4.735602 6.616570 6.644196 26 H 4.106179 6.203581 5.478547 7.739407 7.460607 27 C 3.195989 4.752873 5.224222 6.658873 6.807831 28 H 3.881010 5.337763 5.749967 7.278773 7.280348 29 H 3.996540 5.372481 6.116671 7.325401 7.674106 30 C 3.209875 4.693695 3.475095 5.799353 4.859094 31 H 3.268925 4.701234 2.775043 5.389241 4.144631 32 H 4.265083 5.540765 4.446516 6.638220 5.611474 33 C 3.307390 5.282724 3.961528 6.546180 5.769510 34 H 3.890476 5.740805 4.933091 7.255420 6.655405 35 H 4.163062 6.210934 4.375877 7.263749 6.264802 36 C 3.149605 3.530350 5.437931 5.587525 6.440955 37 H 4.171036 4.482487 6.468738 6.593176 7.462962 38 H 3.243301 3.911601 5.447547 5.742767 6.612501 39 H 3.216720 2.846902 5.364237 4.896331 6.003796 6 7 8 9 10 6 N 0.000000 7 N 2.889100 0.000000 8 O 2.853505 2.851495 0.000000 9 N 2.850433 2.848345 4.090262 0.000000 10 C 1.486203 3.754756 4.139816 2.478005 0.000000 11 H 2.096409 4.460897 4.298423 2.800780 1.103366 12 H 2.135706 4.504773 4.968608 3.440130 1.110309 13 C 2.497235 3.475947 4.711259 1.498073 1.521932 14 H 2.890831 3.364481 5.138377 2.139109 2.184026 15 H 3.431947 4.529698 5.670622 2.137796 2.151379 16 C 4.228449 1.486996 3.213728 4.048840 5.205747 17 H 4.837481 2.112627 3.759591 4.003104 5.627040 18 H 4.334252 2.118300 2.618834 4.615950 5.509421 19 H 4.870029 2.136938 4.108196 4.805847 5.835710 20 C 4.033915 4.201394 5.052117 1.486882 3.376113 21 H 3.983572 4.823419 5.163528 2.121762 3.159081 22 H 4.620995 4.340136 5.010083 2.126610 4.233166 23 H 4.784157 4.822419 6.050615 2.130576 3.928333 24 C 2.536460 1.493693 2.990986 3.732850 3.654925 25 H 2.925917 2.105956 2.495895 4.486450 4.282380 26 H 3.461895 2.141747 4.038477 4.426362 4.400056 27 C 1.506030 2.517763 3.393172 3.485288 2.462040 28 H 2.134614 2.945368 4.380374 3.421014 2.417583 29 H 2.138519 3.435640 3.811517 4.542531 3.120069 30 C 3.770553 2.490777 4.607643 1.487381 3.653031 31 H 4.442656 2.809098 4.649454 2.086191 4.466534 32 H 4.537125 3.452418 5.690021 2.144578 4.131701 33 C 3.524889 1.494905 4.233442 2.486165 3.849689 34 H 3.402589 2.121005 4.730105 2.846417 3.578207 35 H 4.580333 2.138404 4.940721 3.433920 4.948205 36 C 1.488234 4.108917 3.068548 4.201425 2.407021 37 H 2.133058 4.818917 4.109360 4.839835 2.649146 38 H 2.115313 4.073232 2.574450 4.799830 3.364404 39 H 2.120326 4.721917 3.294971 4.324396 2.634934 11 12 13 14 15 11 H 0.000000 12 H 1.788624 0.000000 13 C 2.158008 2.170691 0.000000 14 H 3.079095 2.468025 1.097566 0.000000 15 H 2.420424 2.544035 1.104251 1.757828 0.000000 16 C 5.831309 5.975893 4.897916 4.768571 5.910953 17 H 6.154539 6.493310 5.099469 5.046444 6.005978 18 H 6.024415 6.297655 5.466615 5.472052 6.504653 19 H 6.587741 6.471478 5.478662 5.138820 6.494979 20 C 3.262704 4.303097 2.420958 3.224260 2.382658 21 H 2.704795 4.042406 2.612888 3.617881 2.378691 22 H 4.065235 5.240633 3.384370 4.122132 3.473976 23 H 3.922856 4.682237 2.693118 3.272374 2.319975 24 C 4.506765 4.109112 3.813652 3.546242 4.911999 25 H 4.989613 4.754761 4.678473 4.552684 5.778825 26 H 5.359773 4.681249 4.384739 3.850564 5.437024 27 C 3.397581 2.680124 3.020584 2.837991 4.046500 28 H 3.502789 2.384580 2.626875 2.116326 3.547955 29 H 3.964289 3.042267 3.952101 3.755080 4.898804 30 C 4.201339 4.466884 2.466757 2.453913 3.093033 31 H 4.848896 5.386210 3.391791 3.536383 3.938908 32 H 4.700464 4.784325 2.704306 2.478739 3.012510 33 C 4.654051 4.506076 3.014582 2.610432 3.917223 34 H 4.543697 3.983868 2.793454 2.049521 3.675711 35 H 5.751961 5.564939 4.041841 3.537927 4.859014 36 C 2.556785 2.670815 3.784309 4.240153 4.544877 37 H 2.903704 2.429694 4.098902 4.411945 4.751537 38 H 3.569301 3.673769 4.598589 4.959674 5.464706 39 H 2.297350 3.030247 4.025037 4.711010 4.615859 16 17 18 19 20 16 C 0.000000 17 H 1.101156 0.000000 18 H 1.098743 1.797058 0.000000 19 H 1.107270 1.803462 1.808333 0.000000 20 C 5.213067 4.930338 5.731166 6.039745 0.000000 21 H 5.921902 5.744741 6.304624 6.799281 1.100833 22 H 5.078169 4.606981 5.530275 5.979401 1.099236 23 H 5.833380 5.496892 6.489525 6.538786 1.106376 24 C 2.425097 3.378070 2.701516 2.631716 5.191835 25 H 2.535281 3.583075 2.346826 2.781201 5.875023 26 H 2.752443 3.709420 3.205949 2.493809 5.903157 27 C 3.805078 4.617959 4.050120 4.121798 4.898152 28 H 4.304625 5.013022 4.773577 4.494785 4.807861 29 H 4.543967 5.466681 4.623467 4.745573 5.913762 30 C 3.406478 3.181736 4.247739 3.972933 2.404570 31 H 3.301268 2.742860 4.082763 3.982791 2.546249 32 H 4.329710 4.057721 5.253716 4.726495 2.673658 33 C 2.428571 2.602760 3.382508 2.720191 3.776013 34 H 3.225319 3.607716 4.111084 3.298325 4.201097 35 H 2.402326 2.382164 3.490858 2.359300 4.556421 36 C 5.262345 5.957837 5.100712 5.898600 5.188311 37 H 6.039822 6.795963 5.952524 6.547503 5.837411 38 H 4.984879 5.775822 4.627101 5.582244 5.866436 39 H 5.840606 6.400137 5.627828 6.606329 5.028368 21 22 23 24 25 21 H 0.000000 22 H 1.790212 0.000000 23 H 1.801393 1.805776 0.000000 24 C 5.626921 5.527636 5.797945 0.000000 25 H 6.227910 6.095654 6.601598 1.100273 0.000000 26 H 6.432741 6.272499 6.360812 1.108977 1.788762 27 C 5.095652 5.488156 5.472560 1.535023 2.176076 28 H 5.065976 5.539060 5.171404 2.188974 3.078913 29 H 6.005659 6.518246 6.500425 2.152064 2.397995 30 C 3.367655 2.675645 2.612326 3.643516 4.501035 31 H 3.577961 2.334417 2.850480 4.199663 4.889444 32 H 3.663069 3.084214 2.396592 4.455425 5.408538 33 C 4.596190 4.052501 4.069363 2.454486 3.383194 34 H 4.906816 4.711788 4.368259 2.406611 3.486265 35 H 5.481307 4.680092 4.728528 3.085625 3.908173 36 C 4.894687 5.728434 6.006125 3.484948 3.471045 37 H 5.502610 6.510408 6.531779 3.975628 4.049941 38 H 5.671849 6.263919 6.745636 3.315156 2.960546 39 H 4.536720 5.514808 5.911214 4.364960 4.330180 26 27 28 29 30 26 H 0.000000 27 C 2.159833 0.000000 28 H 2.408715 1.100738 0.000000 29 H 2.557078 1.102380 1.758892 0.000000 30 C 4.051195 3.875004 3.687309 4.975357 0.000000 31 H 4.662419 4.665166 4.647233 5.754499 1.104673 32 H 4.681946 4.549218 4.111097 5.623923 1.108617 33 C 2.627096 3.071704 2.943496 4.096401 1.524705 34 H 2.330675 2.656643 2.190715 3.603534 2.172338 35 H 2.957302 3.978885 3.827919 4.918514 2.165319 36 C 4.394244 2.432660 3.190929 2.379964 5.227786 37 H 4.698923 2.668534 3.188249 2.289618 5.841734 38 H 4.226306 2.656357 3.633005 2.405622 5.651753 39 H 5.346959 3.392693 4.071896 3.469320 5.544547 31 32 33 34 35 31 H 0.000000 32 H 1.791943 0.000000 33 C 2.164624 2.179488 0.000000 34 H 3.079338 2.474696 1.099689 0.000000 35 H 2.459635 2.554081 1.103908 1.765162 0.000000 36 C 5.821035 6.008433 4.954353 4.809173 5.972163 37 H 6.566771 6.493632 5.500894 5.142893 6.515726 38 H 6.138799 6.533881 5.173925 5.121715 6.091169 39 H 6.033169 6.327574 5.541262 5.514417 6.588509 36 37 38 39 36 C 0.000000 37 H 1.105878 0.000000 38 H 1.098852 1.805627 0.000000 39 H 1.099491 1.805271 1.793386 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 0.012515 0.133319 -0.576502 2 16 0 1.550822 1.692631 0.095950 3 16 0 1.521094 -1.603907 -0.498442 4 16 0 3.558135 0.924857 -0.311444 5 16 0 3.428948 -0.977406 0.304995 6 7 0 -1.792191 1.493141 -0.026008 7 7 0 -1.834998 -1.331253 -0.632526 8 8 0 -0.271771 0.459005 -2.208065 9 7 0 -0.639845 -0.391027 1.775929 10 6 0 -1.727565 1.807673 1.425093 11 1 0 -0.810339 2.398369 1.589994 12 1 0 -2.594288 2.439279 1.712585 13 6 0 -1.686184 0.552559 2.284890 14 1 0 -2.660572 0.048787 2.322749 15 1 0 -1.451522 0.837835 3.325526 16 6 0 -1.558536 -2.423119 -1.603378 17 1 0 -0.821189 -3.108798 -1.157614 18 1 0 -1.146716 -1.988934 -2.524857 19 1 0 -2.490634 -2.977381 -1.827058 20 6 0 0.513109 -0.363765 2.714424 21 1 0 0.867741 0.672645 2.823623 22 1 0 1.331066 -0.980163 2.315279 23 1 0 0.197414 -0.750130 3.701909 24 6 0 -2.923010 -0.464303 -1.176351 25 1 0 -2.670597 -0.230163 -2.221371 26 1 0 -3.884467 -1.016912 -1.169129 27 6 0 -3.099802 0.829883 -0.370049 28 1 0 -3.663225 0.647596 0.557826 29 1 0 -3.713220 1.526250 -0.965056 30 6 0 -1.149038 -1.787336 1.718095 31 1 0 -0.286225 -2.419873 1.442863 32 1 0 -1.510185 -2.111543 2.714836 33 6 0 -2.249252 -1.931498 0.672403 34 1 0 -3.172910 -1.439174 1.009730 35 1 0 -2.496654 -2.998144 0.532143 36 6 0 -1.694187 2.772610 -0.779796 37 1 0 -2.535626 3.434702 -0.503065 38 1 0 -1.728177 2.552472 -1.855835 39 1 0 -0.739097 3.260762 -0.538155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4152093 0.2413321 0.2243391 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2428.7959246767 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53305 LenP2D= 107228. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 5.19D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999877 0.014388 -0.004615 -0.004282 Ang= 1.80 deg. ExpMin= 3.30D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 18630192. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 821. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 618 8. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 958. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1384 758. Error on total polarization charges = 0.02089 SCF Done: E(RMN15L) = -2255.48864285 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0239 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53305 LenP2D= 107228. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.001338213 0.000898346 -0.000228598 2 16 -0.001485602 -0.000863369 -0.000321321 3 16 -0.000977280 -0.000085854 0.000894025 4 16 0.000090176 -0.000061458 -0.001346584 5 16 0.001136929 0.000625949 0.001490648 6 7 -0.000090959 -0.001172076 -0.000892846 7 7 0.000911386 0.000473209 0.001450391 8 8 -0.000675760 0.000093479 -0.000688876 9 7 0.001028344 0.000503742 -0.000195581 10 6 0.000831645 0.005577120 -0.000230038 11 1 -0.000125366 -0.000823511 0.001174785 12 1 -0.000608272 -0.000638130 0.000109080 13 6 -0.003037567 -0.002406508 0.000394016 14 1 0.001525361 -0.000904526 -0.000199316 15 1 0.001128657 -0.000020578 -0.000005646 16 6 0.000379373 0.001195530 -0.000653023 17 1 0.000757400 -0.000079242 0.000289577 18 1 0.000089890 -0.000422048 0.000360042 19 1 -0.000120116 -0.000169850 0.000117362 20 6 0.000555824 -0.000277678 0.001651282 21 1 0.000560676 -0.000896091 -0.000294058 22 1 0.000277144 0.000278617 0.000100345 23 1 -0.000152304 0.000025843 -0.000592694 24 6 0.000914407 0.001128960 -0.000772093 25 1 -0.001770051 -0.000608906 0.000938478 26 1 0.000097846 -0.001025992 0.000729734 27 6 -0.000808656 -0.002029213 -0.001444055 28 1 -0.000883112 -0.000784111 -0.000489501 29 1 -0.000074800 -0.000114077 -0.000474181 30 6 -0.002673309 -0.002062088 0.001403463 31 1 0.000602110 0.000998048 -0.001277082 32 1 0.001469917 0.000313469 -0.000397841 33 6 -0.000256201 0.003054455 -0.001036517 34 1 0.000654208 0.000074443 -0.000542970 35 1 -0.000241156 0.000873101 0.000393804 36 6 -0.000862001 -0.000854161 0.000177362 37 1 0.000006564 0.000255453 0.000100408 38 1 0.000142317 -0.000020827 0.000041963 39 1 0.000344127 -0.000049470 0.000266054 ------------------------------------------------------------------- Cartesian Forces: Max 0.005577120 RMS 0.001067092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003052060 RMS 0.000625999 Search for a local minimum. Step number 18 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -8.04D-04 DEPred=-1.03D-03 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 5.0454D+00 1.0116D+00 Trust test= 7.78D-01 RLast= 3.37D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00250 0.00615 0.00674 0.00774 0.00874 Eigenvalues --- 0.01026 0.01204 0.01353 0.01533 0.01886 Eigenvalues --- 0.02265 0.02517 0.02703 0.03213 0.03381 Eigenvalues --- 0.03650 0.04275 0.04569 0.05044 0.05174 Eigenvalues --- 0.05523 0.05580 0.05719 0.05807 0.05962 Eigenvalues --- 0.05997 0.06105 0.06216 0.06252 0.06393 Eigenvalues --- 0.06445 0.06604 0.06958 0.07073 0.07167 Eigenvalues --- 0.07535 0.07565 0.07876 0.08167 0.08570 Eigenvalues --- 0.08739 0.09017 0.09116 0.09293 0.09411 Eigenvalues --- 0.09554 0.09723 0.09876 0.10016 0.10457 Eigenvalues --- 0.11223 0.11551 0.12225 0.13107 0.14072 Eigenvalues --- 0.14736 0.15830 0.15950 0.15973 0.15989 Eigenvalues --- 0.15999 0.16001 0.16055 0.16087 0.16269 Eigenvalues --- 0.16334 0.16831 0.16959 0.18147 0.18355 Eigenvalues --- 0.20264 0.21102 0.21736 0.22005 0.23946 Eigenvalues --- 0.31126 0.31567 0.32410 0.34045 0.34919 Eigenvalues --- 0.36094 0.36771 0.37794 0.38393 0.38983 Eigenvalues --- 0.43737 0.47994 0.49193 0.50286 0.52226 Eigenvalues --- 0.52589 0.52888 0.53198 0.53245 0.53413 Eigenvalues --- 0.53503 0.53587 0.53810 0.53892 0.54014 Eigenvalues --- 0.54291 0.54644 0.54879 0.54977 0.55088 Eigenvalues --- 0.55134 0.55486 0.55612 0.55803 0.55894 Eigenvalues --- 0.69439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 RFO step: Lambda=-1.48969546D-03. DidBck=F Rises=F RFO-DIIS coefs: 0.97167 0.02833 Iteration 1 RMS(Cart)= 0.03209627 RMS(Int)= 0.00067552 Iteration 2 RMS(Cart)= 0.00086463 RMS(Int)= 0.00012314 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00012314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32992 0.00026 -0.00056 0.00506 0.00454 4.33446 R2 4.35042 0.00060 -0.00033 0.00320 0.00291 4.35333 R3 4.39503 -0.00075 0.00044 -0.00468 -0.00421 4.39083 R4 4.45647 0.00051 0.00037 0.00158 0.00184 4.45832 R5 3.18960 -0.00093 -0.00000 -0.00214 -0.00214 3.18746 R6 4.13360 -0.00105 -0.00012 -0.00599 -0.00613 4.12747 R7 4.08720 -0.00040 0.00010 -0.00227 -0.00220 4.08500 R8 3.78667 -0.00187 0.00019 -0.00549 -0.00534 3.78133 R9 2.80852 0.00021 0.00023 0.00223 0.00250 2.81102 R10 2.84598 0.00030 0.00002 0.00106 0.00121 2.84720 R11 2.81235 0.00009 0.00001 -0.00068 -0.00068 2.81168 R12 2.81001 -0.00042 -0.00006 -0.00403 -0.00409 2.80593 R13 2.82267 -0.00305 -0.00042 -0.00381 -0.00436 2.81831 R14 2.82496 0.00108 -0.00027 0.01118 0.01085 2.83581 R15 2.83095 -0.00126 -0.00028 0.00063 0.00040 2.83134 R16 2.80980 -0.00135 -0.00004 -0.00304 -0.00308 2.80671 R17 2.81074 -0.00082 -0.00010 0.00345 0.00338 2.81413 R18 2.08506 0.00059 -0.00009 0.00378 0.00369 2.08875 R19 2.09818 -0.00088 -0.00023 0.00221 0.00198 2.10016 R20 2.87603 0.00019 0.00004 0.00215 0.00227 2.87831 R21 2.07410 0.00124 -0.00022 0.00560 0.00539 2.07948 R22 2.08673 -0.00075 -0.00016 0.00155 0.00139 2.08812 R23 2.08088 -0.00070 -0.00004 0.00062 0.00058 2.08146 R24 2.07632 0.00046 -0.00003 0.00293 0.00290 2.07922 R25 2.09244 -0.00010 -0.00002 0.00135 0.00134 2.09377 R26 2.08027 -0.00094 -0.00014 0.00031 0.00017 2.08045 R27 2.07725 -0.00033 -0.00007 0.00097 0.00090 2.07815 R28 2.09075 0.00059 0.00000 0.00275 0.00275 2.09350 R29 2.07921 0.00035 -0.00004 0.00269 0.00265 2.08187 R30 2.09566 -0.00028 -0.00007 0.00236 0.00230 2.09796 R31 2.90077 -0.00241 0.00007 -0.00692 -0.00683 2.89394 R32 2.08009 0.00016 0.00002 0.00012 0.00014 2.08024 R33 2.08320 -0.00029 -0.00004 0.00188 0.00184 2.08504 R34 2.08753 -0.00144 -0.00010 0.00024 0.00014 2.08767 R35 2.09498 0.00004 -0.00002 0.00117 0.00116 2.09614 R36 2.88127 -0.00129 -0.00012 -0.00172 -0.00191 2.87937 R37 2.07811 0.00065 0.00002 -0.00046 -0.00045 2.07766 R38 2.08608 -0.00095 -0.00013 0.00177 0.00164 2.08772 R39 2.08981 0.00018 -0.00006 0.00201 0.00195 2.09176 R40 2.07653 0.00011 -0.00005 0.00244 0.00239 2.07892 R41 2.07774 -0.00012 -0.00006 0.00194 0.00188 2.07962 A1 1.63449 -0.00115 -0.00007 -0.00123 -0.00150 1.63299 A2 1.62442 0.00068 0.00007 -0.00048 -0.00037 1.62405 A3 2.84241 -0.00011 0.00011 -0.00677 -0.00679 2.83562 A4 1.83947 0.00055 -0.00008 0.00295 0.00289 1.84236 A5 2.79835 0.00088 0.00002 0.01653 0.01646 2.81480 A6 1.61634 0.00140 0.00026 0.01009 0.01071 1.62705 A7 1.86372 -0.00049 -0.00006 -0.01186 -0.01184 1.85189 A8 1.32928 -0.00077 -0.00019 -0.00518 -0.00557 1.32371 A9 1.55608 -0.00019 0.00006 -0.00448 -0.00432 1.55176 A10 1.53571 -0.00048 -0.00015 0.00041 0.00028 1.53599 A11 1.89924 0.00106 0.00046 -0.00066 -0.00009 1.89915 A12 1.95201 0.00041 0.00018 0.00010 0.00039 1.95240 A13 1.78928 -0.00024 -0.00001 0.00184 0.00177 1.79105 A14 1.79013 0.00040 0.00011 0.00364 0.00369 1.79382 A15 1.89769 0.00016 -0.00054 0.00725 0.00672 1.90441 A16 1.94139 -0.00034 -0.00014 -0.00189 -0.00237 1.93902 A17 1.90888 -0.00010 0.00015 -0.01317 -0.01299 1.89589 A18 1.93265 0.00049 0.00055 0.00902 0.00965 1.94230 A19 1.88570 -0.00038 -0.00036 0.00688 0.00654 1.89224 A20 1.89663 0.00017 0.00033 -0.00814 -0.00783 1.88880 A21 1.90273 0.00005 -0.00024 0.01078 0.01064 1.91337 A22 1.79142 0.00060 -0.00014 -0.01226 -0.01273 1.77869 A23 2.03278 -0.00025 0.00054 -0.00534 -0.00481 2.02797 A24 1.90064 -0.00106 0.00024 -0.00551 -0.00505 1.89559 A25 1.90351 0.00085 0.00014 0.00716 0.00722 1.91073 A26 1.92731 -0.00031 -0.00057 0.00394 0.00339 1.93070 A27 1.89189 0.00071 0.00002 0.00145 0.00153 1.89342 A28 1.94486 -0.00110 0.00001 0.00616 0.00607 1.95093 A29 1.88306 0.00010 0.00009 0.00110 0.00124 1.88430 A30 1.87064 -0.00028 -0.00026 -0.00955 -0.00980 1.86084 A31 1.91693 0.00081 0.00006 0.00710 0.00725 1.92418 A32 1.95870 -0.00187 0.00023 -0.01510 -0.01494 1.94376 A33 1.88145 -0.00005 0.00013 0.00369 0.00378 1.88523 A34 1.91184 0.00079 -0.00006 0.00824 0.00808 1.91991 A35 1.92205 0.00064 -0.00011 0.00597 0.00586 1.92791 A36 1.92463 0.00106 -0.00003 0.00395 0.00396 1.92859 A37 1.92057 -0.00058 0.00014 -0.00729 -0.00719 1.91338 A38 1.91183 0.00037 0.00037 0.00642 0.00680 1.91863 A39 1.95397 -0.00011 -0.00040 -0.00594 -0.00639 1.94759 A40 1.90193 -0.00119 0.00002 -0.00077 -0.00075 1.90118 A41 1.84910 0.00042 -0.00011 0.00394 0.00385 1.85295 A42 1.89380 0.00050 -0.00010 0.00641 0.00631 1.90011 A43 1.90401 0.00034 0.00015 -0.00129 -0.00114 1.90288 A44 1.92084 0.00015 0.00004 0.00199 0.00202 1.92286 A45 1.91197 -0.00040 -0.00003 -0.00302 -0.00305 1.90892 A46 1.91108 -0.00032 -0.00002 -0.00261 -0.00264 1.90844 A47 1.92187 -0.00027 -0.00005 -0.00138 -0.00143 1.92044 A48 1.90675 -0.00069 -0.00011 0.00105 0.00094 1.90770 A49 1.91509 -0.00010 0.00004 -0.00268 -0.00264 1.91245 A50 1.91314 0.00013 0.00003 0.00141 0.00144 1.91458 A51 1.90100 0.00009 0.00011 -0.00241 -0.00230 1.89870 A52 1.90939 0.00044 -0.00000 0.00259 0.00258 1.91198 A53 1.91834 0.00013 -0.00007 0.00003 -0.00003 1.91831 A54 1.87780 -0.00078 0.00025 -0.01104 -0.01063 1.86717 A55 1.91763 -0.00024 0.00005 0.00083 0.00137 1.91900 A56 1.96275 -0.00038 -0.00024 -0.01927 -0.02043 1.94232 A57 1.88717 0.00010 0.00001 0.00489 0.00463 1.89180 A58 1.92399 0.00086 0.00006 0.00685 0.00684 1.93083 A59 1.89320 0.00044 -0.00012 0.01836 0.01849 1.91169 A60 1.97284 0.00047 -0.00002 -0.01038 -0.01101 1.96183 A61 1.90158 0.00028 0.00044 0.00132 0.00182 1.90341 A62 1.90523 -0.00030 0.00004 -0.00441 -0.00406 1.90117 A63 1.94133 -0.00033 0.00045 -0.00379 -0.00319 1.93813 A64 1.88931 -0.00045 -0.00083 0.01338 0.01273 1.90204 A65 1.84915 0.00031 -0.00012 0.00488 0.00465 1.85380 A66 1.85442 0.00047 0.00004 0.00652 0.00664 1.86106 A67 1.92954 0.00056 0.00020 0.00247 0.00271 1.93225 A68 1.94170 -0.00043 -0.00022 -0.00000 -0.00069 1.94101 A69 1.88704 0.00012 -0.00005 0.00396 0.00388 1.89091 A70 1.91621 0.00009 -0.00016 0.00834 0.00832 1.92454 A71 1.93254 -0.00074 0.00018 -0.01986 -0.01960 1.91293 A72 1.93987 -0.00061 -0.00029 -0.01270 -0.01315 1.92672 A73 1.89733 -0.00010 -0.00035 0.00882 0.00849 1.90582 A74 1.91683 0.00060 0.00018 0.00567 0.00592 1.92275 A75 1.93197 0.00106 0.00035 -0.00251 -0.00218 1.92979 A76 1.91795 -0.00067 0.00006 0.00840 0.00864 1.92658 A77 1.85805 -0.00025 0.00007 -0.00731 -0.00729 1.85076 A78 1.91545 0.00010 0.00005 0.00037 0.00042 1.91586 A79 1.89834 -0.00006 0.00006 -0.00148 -0.00142 1.89691 A80 1.90455 0.00056 0.00002 0.00400 0.00402 1.90856 A81 1.91925 -0.00007 -0.00000 -0.00090 -0.00090 1.91835 A82 1.91786 -0.00028 -0.00010 -0.00003 -0.00014 1.91772 A83 1.90819 -0.00024 -0.00002 -0.00194 -0.00196 1.90623 D1 0.37081 -0.00008 -0.00031 0.00690 0.00662 0.37743 D2 -3.09355 0.00069 -0.00028 0.02388 0.02349 -3.07005 D3 2.31155 0.00087 0.00054 0.03036 0.03098 2.34253 D4 -1.52325 0.00071 -0.00021 0.01925 0.01905 -1.50420 D5 0.09626 -0.00015 0.00000 -0.01104 -0.01101 0.08525 D6 -1.81936 0.00020 -0.00003 -0.02355 -0.02364 -1.84300 D7 -2.76665 -0.00014 -0.00019 -0.00723 -0.00741 -2.77406 D8 1.96867 -0.00004 -0.00012 -0.01024 -0.01033 1.95834 D9 -1.04214 0.00097 -0.00017 0.03136 0.03121 -1.01093 D10 3.10839 0.00047 -0.00041 0.01641 0.01607 3.12446 D11 1.01328 0.00054 -0.00082 0.03633 0.03551 1.04879 D12 0.87512 0.00031 -0.00016 0.04367 0.04357 0.91870 D13 -1.25754 -0.00019 -0.00040 0.02871 0.02843 -1.22911 D14 2.93054 -0.00012 -0.00081 0.04863 0.04787 2.97841 D15 1.86369 0.00087 0.00007 0.02708 0.02712 1.89081 D16 -0.26897 0.00037 -0.00016 0.01213 0.01198 -0.25700 D17 -2.36408 0.00045 -0.00058 0.03204 0.03142 -2.33267 D18 -2.88122 0.00043 -0.00009 0.02864 0.02854 -2.85268 D19 1.26931 -0.00008 -0.00033 0.01369 0.01340 1.28270 D20 -0.82580 -0.00000 -0.00074 0.03360 0.03284 -0.79297 D21 -2.72747 -0.00055 -0.00021 0.00686 0.00663 -2.72084 D22 1.54218 0.00035 -0.00032 0.01465 0.01428 1.55646 D23 -0.56524 0.00045 0.00020 0.02145 0.02164 -0.54360 D24 -0.78418 0.00004 0.00060 0.02876 0.02929 -0.75490 D25 -2.79772 0.00094 0.00049 0.03656 0.03694 -2.76078 D26 1.37804 0.00104 0.00100 0.04335 0.04430 1.42234 D27 2.64265 -0.00055 0.00063 0.01213 0.01287 2.65551 D28 0.62911 0.00035 0.00052 0.01993 0.02052 0.64963 D29 -1.47831 0.00045 0.00103 0.02672 0.02788 -1.45043 D30 1.07837 -0.00050 0.00052 0.01668 0.01721 1.09558 D31 -0.93517 0.00040 0.00041 0.02447 0.02486 -0.91030 D32 -3.04259 0.00050 0.00093 0.03127 0.03223 -3.01037 D33 -0.76128 0.00024 0.00066 -0.00131 -0.00070 -0.76198 D34 -0.56433 0.00028 0.00042 0.01146 0.01185 -0.55248 D35 0.76739 -0.00065 -0.00078 -0.00466 -0.00549 0.76191 D36 1.12330 -0.00011 -0.00096 -0.00975 -0.01059 1.11270 D37 -3.12050 0.00011 -0.00092 -0.00696 -0.00781 -3.12831 D38 -0.97631 0.00021 -0.00085 -0.00466 -0.00550 -0.98182 D39 -3.02194 -0.00012 -0.00115 -0.00148 -0.00270 -3.02464 D40 -0.98255 0.00010 -0.00111 0.00130 0.00007 -0.98247 D41 1.16164 0.00021 -0.00104 0.00360 0.00239 1.16403 D42 -0.94677 0.00014 -0.00065 -0.00194 -0.00253 -0.94930 D43 1.09262 0.00036 -0.00061 0.00085 0.00024 1.09287 D44 -3.04638 0.00046 -0.00054 0.00315 0.00256 -3.04382 D45 -0.14838 -0.00041 -0.00010 -0.04245 -0.04251 -0.19090 D46 2.01928 -0.00030 0.00081 -0.05367 -0.05295 1.96633 D47 -2.25205 0.00007 0.00093 -0.04954 -0.04864 -2.30069 D48 -2.26067 -0.00071 0.00031 -0.05651 -0.05609 -2.31676 D49 -0.09300 -0.00060 0.00123 -0.06773 -0.06653 -0.15953 D50 1.91885 -0.00024 0.00134 -0.06360 -0.06221 1.85664 D51 1.95397 -0.00064 0.00021 -0.06523 -0.06494 1.88903 D52 -2.16155 -0.00053 0.00113 -0.07646 -0.07538 -2.23693 D53 -0.14970 -0.00017 0.00124 -0.07233 -0.07106 -0.22076 D54 -3.11638 -0.00005 -0.00076 0.02106 0.02028 -3.09609 D55 1.06649 0.00001 -0.00082 0.02284 0.02201 1.08849 D56 -1.01392 0.00001 -0.00084 0.02372 0.02287 -0.99105 D57 -1.05346 -0.00014 -0.00152 0.02633 0.02478 -1.02868 D58 3.12940 -0.00008 -0.00158 0.02812 0.02650 -3.12728 D59 1.04900 -0.00007 -0.00161 0.02900 0.02736 1.07636 D60 1.04446 0.00033 -0.00088 0.03650 0.03566 1.08012 D61 -1.05586 0.00039 -0.00094 0.03828 0.03738 -1.01848 D62 -3.13627 0.00039 -0.00097 0.03916 0.03825 -3.09802 D63 1.28712 0.00003 0.00145 0.00204 0.00365 1.29077 D64 -0.79489 0.00002 0.00145 0.00268 0.00430 -0.79059 D65 -2.90527 0.00005 0.00139 0.00397 0.00552 -2.89975 D66 -3.05414 0.00022 0.00129 -0.00967 -0.00851 -3.06265 D67 1.14703 0.00021 0.00129 -0.00903 -0.00786 1.13917 D68 -0.96334 0.00023 0.00123 -0.00775 -0.00664 -0.96998 D69 -0.94978 -0.00029 0.00083 -0.00389 -0.00310 -0.95288 D70 -3.03179 -0.00030 0.00083 -0.00325 -0.00245 -3.03424 D71 1.14102 -0.00028 0.00077 -0.00197 -0.00123 1.13979 D72 1.17867 -0.00021 -0.00062 -0.06006 -0.06059 1.11808 D73 -3.05388 -0.00066 -0.00044 -0.06009 -0.06039 -3.11428 D74 -0.94330 -0.00052 -0.00072 -0.04905 -0.04964 -0.99294 D75 -0.83637 -0.00012 -0.00038 -0.06407 -0.06447 -0.90084 D76 1.21426 -0.00057 -0.00020 -0.06409 -0.06427 1.14999 D77 -2.95834 -0.00043 -0.00048 -0.05306 -0.05351 -3.01185 D78 -2.92603 -0.00031 -0.00036 -0.07181 -0.07223 -2.99825 D79 -0.87540 -0.00076 -0.00018 -0.07183 -0.07203 -0.94742 D80 1.23519 -0.00062 -0.00046 -0.06080 -0.06127 1.17392 D81 -0.28543 -0.00108 -0.00141 -0.03315 -0.03454 -0.31997 D82 1.84517 -0.00021 -0.00139 -0.03854 -0.04008 1.80509 D83 -2.41155 -0.00024 -0.00141 -0.03916 -0.04066 -2.45221 D84 1.87640 -0.00049 -0.00120 -0.01669 -0.01778 1.85862 D85 -2.27619 0.00037 -0.00118 -0.02209 -0.02332 -2.29951 D86 -0.24972 0.00035 -0.00120 -0.02270 -0.02390 -0.27362 D87 -2.31886 -0.00146 -0.00116 -0.01659 -0.01737 -2.33623 D88 -0.18827 -0.00059 -0.00114 -0.02198 -0.02291 -0.21117 D89 1.83820 -0.00062 -0.00116 -0.02260 -0.02349 1.81471 D90 1.85922 -0.00106 0.00016 0.00976 0.00996 1.86918 D91 -2.26000 -0.00087 -0.00027 -0.00010 -0.00037 -2.26037 D92 -0.23386 -0.00048 -0.00010 0.00420 0.00406 -0.22980 D93 -2.35436 -0.00115 0.00029 0.01568 0.01607 -2.33829 D94 -0.19040 -0.00095 -0.00013 0.00582 0.00574 -0.18466 D95 1.83573 -0.00056 0.00004 0.01012 0.01018 1.84592 D96 -0.97091 -0.00061 0.00018 -0.01302 -0.01286 -0.98377 D97 -3.05387 -0.00024 0.00009 -0.00910 -0.00904 -3.06291 D98 1.12112 -0.00042 0.00013 -0.00835 -0.00824 1.11288 D99 -3.07924 0.00025 0.00010 -0.02189 -0.02176 -3.10101 D100 1.12099 0.00062 0.00001 -0.01797 -0.01794 1.10305 D101 -0.98721 0.00044 0.00005 -0.01722 -0.01714 -1.00435 D102 -3.03504 0.00021 -0.00046 0.00923 0.00866 -3.02638 D103 -0.99158 0.00090 -0.00040 0.01893 0.01854 -0.97304 D104 1.16322 0.00005 -0.00018 -0.00482 -0.00513 1.15810 D105 -0.96016 0.00049 -0.00037 0.01530 0.01490 -0.94526 D106 1.08330 0.00119 -0.00030 0.02500 0.02477 1.10807 D107 -3.04508 0.00034 -0.00009 0.00125 0.00111 -3.04398 D108 0.86127 -0.00040 0.00047 -0.01813 -0.01774 0.84353 D109 -1.28327 -0.00034 0.00058 -0.00743 -0.00689 -1.29015 D110 2.96033 -0.00005 0.00093 -0.00829 -0.00739 2.95294 D111 -1.21428 0.00060 0.00069 -0.00212 -0.00143 -1.21571 D112 2.92437 0.00066 0.00080 0.00858 0.00942 2.93379 D113 0.88478 0.00095 0.00115 0.00772 0.00892 0.89370 D114 3.00257 -0.00021 0.00063 -0.01523 -0.01467 2.98790 D115 0.85803 -0.00015 0.00075 -0.00453 -0.00382 0.85421 D116 -1.18156 0.00015 0.00109 -0.00539 -0.00432 -1.18588 D117 0.77184 0.00062 0.00061 0.06386 0.06427 0.83611 D118 -1.37392 0.00016 -0.00031 0.07266 0.07229 -1.30163 D119 2.88456 0.00023 0.00008 0.06094 0.06084 2.94540 D120 -1.32359 0.00126 0.00041 0.08596 0.08644 -1.23715 D121 2.81383 0.00080 -0.00051 0.09477 0.09446 2.90829 D122 0.78912 0.00087 -0.00012 0.08304 0.08302 0.87214 D123 2.89638 0.00038 0.00043 0.06512 0.06532 2.96170 D124 0.75062 -0.00008 -0.00049 0.07392 0.07334 0.82396 D125 -1.27409 -0.00001 -0.00010 0.06220 0.06189 -1.21219 D126 0.85772 0.00007 0.00083 0.03034 0.03114 0.88886 D127 -1.25262 -0.00011 0.00123 0.02941 0.03065 -1.22196 D128 2.98319 -0.00004 0.00090 0.03475 0.03565 3.01884 D129 -1.19000 -0.00031 0.00101 0.01711 0.01811 -1.17189 D130 2.98284 -0.00049 0.00141 0.01618 0.01762 3.00047 D131 0.93547 -0.00041 0.00108 0.02152 0.02262 0.95809 D132 3.01082 -0.00005 0.00106 0.01931 0.02034 3.03116 D133 0.90047 -0.00023 0.00146 0.01839 0.01986 0.92033 D134 -1.14690 -0.00015 0.00113 0.02373 0.02485 -1.12204 Item Value Threshold Converged? Maximum Force 0.003052 0.000450 NO RMS Force 0.000626 0.000300 NO Maximum Displacement 0.157171 0.001800 NO RMS Displacement 0.032297 0.001200 NO Predicted change in Energy=-8.646432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.233955 0.322314 18.702997 2 16 0 3.876790 1.642550 19.997649 3 16 0 3.670449 -1.360282 18.526169 4 16 0 2.363246 0.383246 20.943116 5 16 0 1.791565 -0.813061 19.444448 6 7 0 6.635531 2.090943 18.149540 7 7 0 6.518799 -0.500875 16.903678 8 8 0 6.428478 -0.256421 19.743786 9 7 0 4.375486 1.356468 16.612126 10 6 0 5.835161 3.160229 17.494729 11 1 0 5.113975 3.522624 18.249901 12 1 0 6.490631 4.011108 17.209290 13 6 0 5.091104 2.629264 16.276371 14 1 0 5.771966 2.458065 15.429003 15 1 0 4.365710 3.391504 15.939050 16 6 0 6.638201 -1.977053 17.010311 17 1 0 5.675554 -2.433421 16.730574 18 1 0 6.879796 -2.243197 18.050219 19 1 0 7.430937 -2.346384 16.330033 20 6 0 2.919520 1.640364 16.686498 21 1 0 2.741871 2.440753 17.421247 22 1 0 2.383972 0.736372 17.011080 23 1 0 2.550379 1.961103 15.692438 24 6 0 7.853862 0.105502 17.175981 25 1 0 8.210986 -0.317212 18.128593 26 1 0 8.569419 -0.179162 16.376311 27 6 0 7.763939 1.631788 17.263012 28 1 0 7.640857 2.078149 16.264310 29 1 0 8.714771 2.025139 17.661236 30 6 0 4.587248 0.312473 15.571519 31 1 0 3.933248 -0.537017 15.838206 32 1 0 4.283198 0.686901 14.572646 33 6 0 6.042976 -0.135436 15.528184 34 1 0 6.681277 0.664020 15.125399 35 1 0 6.161079 -0.994462 14.843601 36 6 0 7.221870 2.642226 19.400965 37 1 0 7.857172 3.516919 19.163149 38 1 0 7.827021 1.859150 19.881428 39 1 0 6.411301 2.942607 20.082006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.293696 0.000000 3 S 2.303682 3.350348 0.000000 4 S 3.641815 2.184163 3.254274 0.000000 5 S 3.699849 3.268673 2.161688 2.000994 0.000000 6 N 2.323527 3.350704 4.565579 5.382631 5.794311 7 N 2.359240 4.598602 3.388828 5.862367 5.375845 8 O 1.686731 3.190869 3.210580 4.286452 4.679788 9 N 2.485596 3.433994 3.397260 4.873782 4.405174 10 C 3.142470 3.521814 5.117115 5.626473 5.994924 11 H 3.234451 2.849549 5.099301 4.967455 5.591379 12 H 4.173439 4.496352 6.208014 6.643654 7.095757 13 C 3.351259 4.036840 4.795449 5.853573 5.724795 14 H 3.945874 5.012912 5.346830 6.806591 6.532049 15 H 4.220566 4.446359 5.454910 6.172532 6.049165 16 C 3.181852 5.445283 3.389069 6.270025 5.547052 17 H 3.417534 5.524751 2.897626 6.053966 5.007599 18 H 3.117171 5.282949 3.362435 5.972125 5.466192 19 H 4.192808 6.480352 4.465051 7.376511 6.622173 20 C 3.340679 3.446752 3.598912 4.473096 3.859776 21 H 3.512997 2.926264 4.065831 4.096371 3.947623 22 H 3.340125 3.459662 2.889027 3.947915 2.944991 23 H 4.353237 4.516158 4.507349 5.485824 4.727511 24 C 3.040180 5.112869 4.633840 6.664481 6.537671 25 H 3.098652 5.110703 4.675739 6.527499 6.571629 26 H 4.097593 6.201088 5.478763 7.725839 7.466900 27 C 3.192036 4.752713 5.225391 6.653533 6.812137 28 H 3.850107 5.319377 5.718650 7.253764 7.258553 29 H 4.012600 5.386210 6.136316 7.335422 7.691945 30 C 3.197575 4.675948 3.516900 5.814228 4.907367 31 H 3.261490 4.696240 2.823469 5.419584 4.203330 32 H 4.254017 5.523503 4.494081 6.660428 5.673850 33 C 3.308094 5.275388 4.014604 6.567414 5.819862 34 H 3.874366 5.706267 4.972738 7.250521 6.689188 35 H 4.181913 6.223826 4.460758 7.316125 6.347704 36 C 3.133840 3.541884 5.421986 5.575612 6.436546 37 H 4.159147 4.478067 6.459217 6.570495 7.457845 38 H 3.236441 3.957871 5.429416 5.758325 6.615013 39 H 3.186494 2.849739 5.333644 4.866065 5.987778 6 7 8 9 10 6 N 0.000000 7 N 2.878076 0.000000 8 O 2.845104 2.852040 0.000000 9 N 2.830353 2.851055 4.077191 0.000000 10 C 1.487528 3.770993 4.133253 2.482578 0.000000 11 H 2.091630 4.469272 4.270924 2.814233 1.105317 12 H 2.142918 4.522410 4.963803 3.446383 1.111356 13 C 2.486725 3.497084 4.705180 1.498282 1.523135 14 H 2.877819 3.389359 5.139727 2.136224 2.182716 15 H 3.424881 4.551584 5.660246 2.143478 2.152420 16 C 4.224505 1.484832 3.236734 4.048554 5.222183 17 H 4.837860 2.115598 3.792845 4.008424 5.647860 18 H 4.342154 2.116733 2.649365 4.614896 5.531441 19 H 4.861394 2.137047 4.126328 4.808999 5.850283 20 C 4.018986 4.193672 5.025693 1.485250 3.385881 21 H 3.976602 4.815209 5.124452 2.121096 3.176710 22 H 4.605073 4.317303 4.981099 2.123631 4.244962 23 H 4.768927 4.824603 6.030794 2.131296 3.933947 24 C 2.524703 1.491387 2.959110 3.739244 3.675338 25 H 2.877795 2.097056 2.406217 4.451060 4.258981 26 H 3.469531 2.141649 3.991176 4.472454 4.458538 27 C 1.506672 2.495546 3.391612 3.461368 2.471843 28 H 2.136571 2.884297 4.361976 3.362208 2.438312 29 H 2.136823 3.431754 3.843133 4.514105 3.099727 30 C 3.742273 2.483359 4.595822 1.489171 3.655918 31 H 4.421625 2.796714 4.643109 2.092800 4.475597 32 H 4.505438 3.441283 5.677391 2.148560 4.130920 33 C 3.489898 1.500645 4.234920 2.486208 3.843422 34 H 3.344193 2.132055 4.715996 2.829578 3.544107 35 H 4.546873 2.148373 4.962662 3.441350 4.939246 36 C 1.487876 4.075518 3.024757 4.187207 2.413509 37 H 2.133827 4.799909 4.076323 4.826739 2.645635 38 H 2.114903 4.018478 2.539785 4.780599 3.369963 39 H 2.123685 4.687313 3.216904 4.324402 2.659568 11 12 13 14 15 11 H 0.000000 12 H 1.793508 0.000000 13 C 2.166434 2.176811 0.000000 14 H 3.086050 2.469381 1.100416 0.000000 15 H 2.432514 2.552001 1.104985 1.763240 0.000000 16 C 5.840060 5.993283 4.914299 4.787606 5.927328 17 H 6.172373 6.513484 5.116508 5.062609 6.022620 18 H 6.033464 6.322574 5.485146 5.495446 6.521313 19 H 6.595413 6.486523 5.498616 5.162051 6.517043 20 C 3.286756 4.318168 2.421137 3.222791 2.390948 21 H 2.735688 4.069907 2.620148 3.626405 2.395347 22 H 4.092773 5.256218 3.383992 4.116515 3.482278 23 H 3.943473 4.693500 2.691226 3.270320 2.324282 24 C 4.509658 4.136819 3.848572 3.594548 4.949244 25 H 4.934626 4.747535 4.673982 4.575889 5.773631 26 H 5.399413 4.751167 4.471680 3.959559 5.532814 27 C 3.401694 2.699142 3.018686 2.830950 4.049375 28 H 3.523381 2.439742 2.608661 2.082025 3.543626 29 H 3.943948 3.015813 3.926039 3.718923 4.873111 30 C 4.213816 4.470466 2.473502 2.455084 3.108793 31 H 4.867348 5.394953 3.399699 3.538199 3.953539 32 H 4.717384 4.782782 2.707058 2.467144 3.031294 33 C 4.653191 4.496703 3.018180 2.609508 3.927001 34 H 4.515591 3.947398 2.777691 2.034114 3.669202 35 H 5.753553 5.546244 4.040924 3.523357 4.864160 36 C 2.557982 2.685515 3.781986 4.232330 4.550157 37 H 2.891225 2.434999 4.095430 4.406030 4.754035 38 H 3.576262 3.682008 4.590725 4.940247 5.465449 39 H 2.318638 3.066021 4.040292 4.721649 4.642202 16 17 18 19 20 16 C 0.000000 17 H 1.101460 0.000000 18 H 1.100278 1.796621 0.000000 19 H 1.107977 1.802603 1.809267 0.000000 20 C 5.197995 4.918678 5.711880 6.031096 0.000000 21 H 5.904851 5.730715 6.281514 6.789313 1.100926 22 H 5.045903 4.578294 5.492729 5.953072 1.099712 23 H 5.827190 5.491474 6.479129 6.540705 1.107832 24 C 2.417087 3.374839 2.688769 2.627972 5.190677 25 H 2.545442 3.586253 2.342568 2.821495 5.823345 26 H 2.713663 3.685327 3.149132 2.448496 5.943758 27 C 3.788783 4.601170 4.051779 4.099658 4.878611 28 H 4.243406 4.943083 4.737374 4.429997 4.760349 29 H 4.555588 5.475557 4.662310 4.746635 5.889236 30 C 3.393885 3.172971 4.234522 3.966287 2.405783 31 H 3.280900 2.725490 4.060320 3.968568 2.547201 32 H 4.311021 4.041252 5.236536 4.711421 2.690181 33 C 2.437733 2.619441 3.391693 2.730877 3.775068 34 H 3.244998 3.630730 4.128667 3.328013 4.188209 35 H 2.426471 2.422189 3.515436 2.376912 4.565773 36 C 5.233893 5.940057 5.080245 5.861789 5.184813 37 H 6.025308 6.788477 5.947505 6.525837 5.834010 38 H 4.936908 5.743070 4.591275 5.518678 5.859950 39 H 5.804296 6.377703 5.589294 6.564327 5.041612 21 22 23 24 25 21 H 0.000000 22 H 1.789202 0.000000 23 H 1.804304 1.807339 0.000000 24 C 5.625478 5.508619 5.811289 0.000000 25 H 6.165867 6.026023 6.570238 1.101677 0.000000 26 H 6.474269 6.284973 6.424738 1.110193 1.793885 27 C 5.089266 5.459788 5.454938 1.531408 2.178917 28 H 5.046786 5.476574 5.123836 2.183541 3.088421 29 H 5.992150 6.493276 6.471475 2.159084 2.441071 30 C 3.369939 2.665792 2.623250 3.645258 4.479576 31 H 3.576662 2.323232 2.859052 4.192098 4.857285 32 H 3.683233 3.091191 2.424909 4.457019 5.392635 33 C 4.595403 4.043184 4.076848 2.460202 3.390491 34 H 4.893528 4.693384 4.366723 2.427300 3.510270 35 H 5.489621 4.686179 4.742683 3.084709 3.930897 36 C 4.902068 5.722682 6.003326 3.432920 3.369800 37 H 5.509869 6.505287 6.529046 3.947989 3.986985 38 H 5.678865 6.255103 6.738025 3.224197 2.820711 39 H 4.560286 5.524259 5.927763 4.309888 4.204891 26 27 28 29 30 26 H 0.000000 27 C 2.171308 0.000000 28 H 2.443404 1.100814 0.000000 29 H 2.555602 1.103353 1.762811 0.000000 30 C 4.092320 3.833159 3.594732 4.933213 0.000000 31 H 4.680993 4.626876 4.557084 5.722852 1.104749 32 H 4.730219 4.499604 4.008886 5.564989 1.109229 33 C 2.665360 3.015695 2.827554 4.044314 1.523695 34 H 2.416779 2.584206 2.053697 3.523948 2.169692 35 H 2.968841 3.914064 3.694468 4.855759 2.171379 36 C 4.350248 2.426040 3.214396 2.374071 5.199389 37 H 4.683459 2.678234 3.243474 2.283995 5.818994 38 H 4.122101 2.629026 3.628521 2.396854 5.609248 39 H 5.304253 3.390370 4.102914 3.465235 5.530757 31 32 33 34 35 31 H 0.000000 32 H 1.795016 0.000000 33 C 2.169870 2.164743 0.000000 34 H 3.082571 2.461065 1.099451 0.000000 35 H 2.482282 2.535120 1.104775 1.760846 0.000000 36 C 5.797920 5.980949 4.909545 4.741941 5.926242 37 H 6.548803 6.469545 5.462964 5.081849 6.472077 38 H 6.103337 6.489685 5.109983 5.035959 6.024796 39 H 6.021492 6.322189 5.508839 5.461941 6.557744 36 37 38 39 36 C 0.000000 37 H 1.106911 0.000000 38 H 1.100119 1.806940 0.000000 39 H 1.100485 1.806841 1.793983 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 0.015556 0.107194 -0.568239 2 16 0 1.550500 1.682891 0.081505 3 16 0 1.532895 -1.622961 -0.462428 4 16 0 3.556823 0.921706 -0.325724 5 16 0 3.443576 -0.971877 0.311061 6 7 0 -1.790571 1.483384 -0.075510 7 7 0 -1.842069 -1.346946 -0.595027 8 8 0 -0.257230 0.390661 -2.208451 9 7 0 -0.656003 -0.321518 1.786204 10 6 0 -1.726271 1.877107 1.357525 11 1 0 -0.803023 2.472220 1.480725 12 1 0 -2.590520 2.525706 1.617341 13 6 0 -1.684417 0.656166 2.267190 14 1 0 -2.665592 0.161479 2.326311 15 1 0 -1.442129 0.982775 3.294621 16 6 0 -1.572615 -2.483500 -1.511742 17 1 0 -0.853079 -3.165451 -1.031716 18 1 0 -1.140386 -2.095817 -2.446349 19 1 0 -2.511069 -3.031977 -1.726432 20 6 0 0.503173 -0.280226 2.713875 21 1 0 0.884465 0.750800 2.774203 22 1 0 1.303042 -0.931951 2.333310 23 1 0 0.187944 -0.618368 3.720644 24 6 0 -2.898080 -0.486161 -1.201760 25 1 0 -2.574709 -0.256430 -2.229548 26 1 0 -3.857444 -1.042556 -1.252501 27 6 0 -3.095247 0.802074 -0.397530 28 1 0 -3.638158 0.604036 0.539390 29 1 0 -3.726915 1.495023 -0.979085 30 6 0 -1.182453 -1.714444 1.770755 31 1 0 -0.330000 -2.371906 1.522686 32 1 0 -1.564143 -2.000659 2.772146 33 6 0 -2.290211 -1.873694 0.736754 34 1 0 -3.194436 -1.334210 1.053184 35 1 0 -2.583541 -2.935061 0.647397 36 6 0 -1.690923 2.713877 -0.906011 37 1 0 -2.517617 3.404842 -0.652247 38 1 0 -1.752878 2.429082 -1.966820 39 1 0 -0.723273 3.203221 -0.718221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4173616 0.2408617 0.2242327 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2429.8742325966 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53308 LenP2D= 107245. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 5.02D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999859 0.016707 0.001469 0.001163 Ang= 1.93 deg. ExpMin= 3.30D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 18600300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1821. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2391 1270. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2391 1270. EnCoef did 6 forward-backward iterations Error on total polarization charges = 0.02092 SCF Done: E(RMN15L) = -2255.48919170 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0239 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53308 LenP2D= 107245. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000428844 0.000305785 -0.000208863 2 16 -0.000573332 -0.001179678 0.000579285 3 16 -0.000226453 0.000431279 -0.000422977 4 16 0.000366887 0.000220781 -0.000491953 5 16 0.000140352 0.000392504 0.000210585 6 7 0.001753521 -0.000799674 -0.000048799 7 7 0.000317760 0.000367407 -0.001175259 8 8 -0.000392884 -0.000006373 0.000478517 9 7 0.000725400 -0.000217240 0.000194235 10 6 0.001111012 0.002784760 0.001429969 11 1 0.000338743 -0.000549965 -0.000503082 12 1 -0.000942839 -0.001577585 0.000135847 13 6 -0.001663730 -0.001920275 -0.001567888 14 1 -0.000094105 0.000344395 0.000743510 15 1 0.000956746 -0.001098531 -0.000095081 16 6 -0.000287946 -0.000160274 -0.000583987 17 1 0.000514990 0.000387292 0.000333680 18 1 -0.000039819 -0.000114204 -0.000356125 19 1 -0.000315199 0.000082593 0.000368442 20 6 -0.001132789 0.000025211 0.000514417 21 1 0.000617102 -0.000817292 -0.000979194 22 1 0.000058551 0.000466481 0.000080989 23 1 0.000129620 -0.000318587 0.000176279 24 6 0.000746126 0.000984333 -0.001035816 25 1 -0.000210214 0.000468910 -0.000521396 26 1 -0.000469417 0.000664071 0.000803273 27 6 0.000561319 0.000162458 -0.000681281 28 1 -0.000054141 -0.000390997 0.000923886 29 1 -0.000164488 -0.000556509 -0.001114080 30 6 -0.001260429 -0.000143661 -0.001814561 31 1 0.000926124 0.001128525 -0.000684461 32 1 -0.000313950 0.000513661 0.000381559 33 6 0.000181716 0.000276464 0.002589818 34 1 0.000470351 -0.000816801 0.000225624 35 1 -0.000980171 0.000363545 0.001625301 36 6 -0.000435185 0.000087714 0.000991615 37 1 -0.000202739 -0.000276358 0.000111149 38 1 -0.000316014 0.000694195 -0.000253958 39 1 0.000588366 -0.000208361 -0.000359217 ------------------------------------------------------------------- Cartesian Forces: Max 0.002784760 RMS 0.000782788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002437144 RMS 0.000509077 Search for a local minimum. Step number 19 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 DE= -5.49D-04 DEPred=-8.65D-04 R= 6.35D-01 TightC=F SS= 1.41D+00 RLast= 4.13D-01 DXNew= 5.0454D+00 1.2403D+00 Trust test= 6.35D-01 RLast= 4.13D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00383 0.00529 0.00666 0.00767 0.00876 Eigenvalues --- 0.00955 0.01140 0.01338 0.01460 0.01998 Eigenvalues --- 0.02274 0.02424 0.02655 0.03171 0.03465 Eigenvalues --- 0.03660 0.04224 0.04565 0.05030 0.05180 Eigenvalues --- 0.05561 0.05600 0.05758 0.05845 0.05963 Eigenvalues --- 0.06010 0.06100 0.06210 0.06268 0.06362 Eigenvalues --- 0.06524 0.06765 0.07036 0.07110 0.07186 Eigenvalues --- 0.07534 0.07574 0.07869 0.08210 0.08540 Eigenvalues --- 0.08757 0.08896 0.09030 0.09290 0.09391 Eigenvalues --- 0.09608 0.09690 0.09925 0.10139 0.10662 Eigenvalues --- 0.11168 0.11561 0.12199 0.13211 0.14099 Eigenvalues --- 0.14908 0.15827 0.15951 0.15968 0.15989 Eigenvalues --- 0.15999 0.16008 0.16074 0.16116 0.16229 Eigenvalues --- 0.16330 0.16860 0.16920 0.18118 0.18308 Eigenvalues --- 0.20409 0.21102 0.21846 0.22163 0.24012 Eigenvalues --- 0.31087 0.31758 0.32699 0.34722 0.35370 Eigenvalues --- 0.36054 0.36759 0.37806 0.38404 0.39031 Eigenvalues --- 0.43567 0.47738 0.49532 0.50286 0.52134 Eigenvalues --- 0.52658 0.52809 0.53219 0.53221 0.53407 Eigenvalues --- 0.53478 0.53588 0.53891 0.53936 0.54061 Eigenvalues --- 0.54264 0.54588 0.54826 0.54985 0.55096 Eigenvalues --- 0.55133 0.55507 0.55589 0.55810 0.55972 Eigenvalues --- 0.68945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 RFO step: Lambda=-4.63262163D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86246 0.43862 -0.30108 Iteration 1 RMS(Cart)= 0.01139456 RMS(Int)= 0.00008167 Iteration 2 RMS(Cart)= 0.00009762 RMS(Int)= 0.00004105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33446 -0.00015 0.00537 -0.00167 0.00370 4.33816 R2 4.35333 -0.00016 0.00306 -0.00002 0.00305 4.35638 R3 4.39083 0.00040 -0.00408 0.00281 -0.00129 4.38954 R4 4.45832 0.00002 -0.00418 0.00139 -0.00284 4.45548 R5 3.18746 0.00002 0.00032 -0.00027 0.00005 3.18751 R6 4.12747 -0.00083 0.00216 -0.00398 -0.00183 4.12564 R7 4.08500 0.00000 -0.00073 -0.00043 -0.00116 4.08384 R8 3.78133 -0.00036 -0.00129 -0.00151 -0.00280 3.77853 R9 2.81102 -0.00003 -0.00280 0.00108 -0.00173 2.80929 R10 2.84720 0.00022 -0.00037 0.00099 0.00062 2.84781 R11 2.81168 0.00038 0.00002 0.00071 0.00073 2.81240 R12 2.80593 -0.00023 0.00122 -0.00095 0.00028 2.80620 R13 2.81831 0.00035 0.00504 -0.00310 0.00199 2.82030 R14 2.83581 -0.00244 0.00141 -0.00528 -0.00388 2.83193 R15 2.83134 -0.00122 0.00297 -0.00402 -0.00107 2.83027 R16 2.80671 0.00019 0.00087 -0.00061 0.00026 2.80697 R17 2.81413 -0.00166 0.00061 -0.00344 -0.00282 2.81131 R18 2.08875 -0.00074 0.00047 -0.00201 -0.00154 2.08721 R19 2.10016 -0.00180 0.00219 -0.00452 -0.00233 2.09783 R20 2.87831 0.00180 -0.00078 0.00122 0.00044 2.87875 R21 2.07948 -0.00069 0.00154 -0.00277 -0.00122 2.07826 R22 2.08812 -0.00136 0.00150 -0.00352 -0.00202 2.08610 R23 2.08146 -0.00070 0.00036 -0.00225 -0.00189 2.07957 R24 2.07922 -0.00032 -0.00012 -0.00142 -0.00155 2.07768 R25 2.09377 -0.00048 0.00001 -0.00178 -0.00177 2.09201 R26 2.08045 -0.00135 0.00147 -0.00359 -0.00212 2.07833 R27 2.07815 -0.00039 0.00063 -0.00198 -0.00135 2.07681 R28 2.09350 -0.00029 -0.00040 -0.00124 -0.00164 2.09186 R29 2.08187 -0.00070 0.00001 -0.00190 -0.00189 2.07997 R30 2.09796 -0.00105 0.00038 -0.00268 -0.00230 2.09566 R31 2.89394 -0.00153 0.00014 -0.00325 -0.00307 2.89088 R32 2.08024 -0.00099 -0.00028 -0.00202 -0.00230 2.07794 R33 2.08504 -0.00074 0.00018 -0.00223 -0.00205 2.08298 R34 2.08767 -0.00158 0.00105 -0.00386 -0.00281 2.08486 R35 2.09614 -0.00008 0.00000 -0.00121 -0.00121 2.09493 R36 2.87937 -0.00033 0.00151 -0.00199 -0.00044 2.87892 R37 2.07766 -0.00040 -0.00010 -0.00124 -0.00134 2.07632 R38 2.08772 -0.00140 0.00114 -0.00356 -0.00242 2.08530 R39 2.09176 -0.00036 0.00032 -0.00165 -0.00133 2.09043 R40 2.07892 -0.00078 0.00018 -0.00209 -0.00192 2.07701 R41 2.07962 -0.00071 0.00042 -0.00217 -0.00175 2.07787 A1 1.63299 -0.00039 0.00098 -0.00289 -0.00195 1.63104 A2 1.62405 0.00071 -0.00072 0.00237 0.00167 1.62572 A3 2.83562 0.00029 -0.00028 0.00223 0.00195 2.83756 A4 1.84236 -0.00048 0.00048 -0.00271 -0.00222 1.84014 A5 2.81480 -0.00062 -0.00248 -0.00294 -0.00540 2.80940 A6 1.62705 0.00012 -0.00420 0.00233 -0.00189 1.62516 A7 1.85189 0.00028 0.00226 0.00082 0.00307 1.85496 A8 1.32371 -0.00052 0.00277 -0.00207 0.00076 1.32447 A9 1.55176 0.00026 -0.00003 0.00316 0.00313 1.55489 A10 1.53599 0.00033 0.00151 0.00072 0.00225 1.53825 A11 1.89915 0.00046 -0.00487 0.00298 -0.00191 1.89725 A12 1.95240 0.00001 -0.00196 0.00129 -0.00067 1.95173 A13 1.79105 -0.00034 -0.00009 -0.00162 -0.00176 1.78928 A14 1.79382 0.00003 -0.00173 0.00035 -0.00141 1.79241 A15 1.90441 -0.00036 0.00483 -0.00648 -0.00162 1.90279 A16 1.93902 0.00045 0.00185 0.00083 0.00272 1.94173 A17 1.89589 -0.00008 0.00016 0.00038 0.00039 1.89629 A18 1.94230 -0.00049 -0.00718 -0.00008 -0.00733 1.93497 A19 1.89224 0.00026 0.00293 -0.00158 0.00139 1.89363 A20 1.88880 0.00024 -0.00241 0.00701 0.00463 1.89342 A21 1.91337 -0.00010 0.00106 -0.00024 0.00081 1.91417 A22 1.77869 0.00047 0.00321 0.00281 0.00613 1.78482 A23 2.02797 -0.00005 -0.00508 0.00375 -0.00133 2.02663 A24 1.89559 0.00029 -0.00187 0.00216 0.00022 1.89581 A25 1.91073 -0.00007 -0.00252 -0.00039 -0.00284 1.90790 A26 1.93070 -0.00049 0.00559 -0.00798 -0.00238 1.92832 A27 1.89342 0.00059 -0.00044 0.00178 0.00131 1.89472 A28 1.95093 -0.00062 -0.00094 -0.00458 -0.00547 1.94546 A29 1.88430 -0.00030 -0.00117 -0.00127 -0.00244 1.88185 A30 1.86084 0.00036 0.00414 0.00031 0.00448 1.86532 A31 1.92418 -0.00014 -0.00164 -0.00056 -0.00221 1.92197 A32 1.94376 -0.00037 -0.00042 -0.00362 -0.00410 1.93966 A33 1.88523 0.00014 -0.00190 0.00371 0.00180 1.88703 A34 1.91991 -0.00003 -0.00047 0.00284 0.00245 1.92236 A35 1.92791 0.00006 0.00032 -0.00231 -0.00202 1.92589 A36 1.92859 0.00108 -0.00024 0.00402 0.00376 1.93235 A37 1.91338 0.00019 -0.00052 0.00130 0.00079 1.91417 A38 1.91863 -0.00071 -0.00491 0.00126 -0.00366 1.91498 A39 1.94759 -0.00077 0.00508 -0.00845 -0.00336 1.94423 A40 1.90118 0.00010 -0.00016 0.00305 0.00292 1.90410 A41 1.85295 0.00004 0.00062 -0.00130 -0.00071 1.85225 A42 1.90011 -0.00021 0.00015 -0.00111 -0.00097 1.89914 A43 1.90288 0.00028 -0.00140 0.00170 0.00030 1.90318 A44 1.92286 0.00013 -0.00070 0.00116 0.00046 1.92332 A45 1.90892 -0.00009 0.00069 -0.00100 -0.00030 1.90862 A46 1.90844 0.00008 0.00056 0.00021 0.00077 1.90921 A47 1.92044 -0.00018 0.00070 -0.00098 -0.00028 1.92016 A48 1.90770 -0.00062 0.00100 -0.00358 -0.00258 1.90512 A49 1.91245 0.00039 -0.00008 0.00122 0.00114 1.91359 A50 1.91458 -0.00008 -0.00049 -0.00033 -0.00082 1.91376 A51 1.89870 0.00011 -0.00081 0.00093 0.00012 1.89882 A52 1.91198 0.00024 -0.00032 0.00130 0.00098 1.91296 A53 1.91831 -0.00004 0.00071 0.00043 0.00114 1.91945 A54 1.86717 0.00014 -0.00117 0.00062 -0.00062 1.86655 A55 1.91900 0.00017 -0.00067 0.00068 -0.00009 1.91890 A56 1.94232 0.00009 0.00534 -0.00179 0.00377 1.94609 A57 1.89180 0.00006 -0.00079 0.00100 0.00025 1.89205 A58 1.93083 -0.00012 -0.00162 -0.00031 -0.00192 1.92891 A59 1.91169 -0.00033 -0.00123 -0.00011 -0.00144 1.91026 A60 1.96183 -0.00024 0.00169 -0.00108 0.00078 1.96261 A61 1.90341 -0.00013 -0.00489 0.00290 -0.00219 1.90121 A62 1.90117 0.00076 0.00017 0.00429 0.00435 1.90553 A63 1.93813 0.00016 -0.00438 0.00116 -0.00340 1.93473 A64 1.90204 -0.00035 0.00704 -0.00635 0.00065 1.90269 A65 1.85380 -0.00017 0.00069 -0.00085 -0.00008 1.85371 A66 1.86106 0.00015 -0.00134 0.00024 -0.00117 1.85989 A67 1.93225 0.00018 -0.00246 0.00233 -0.00010 1.93215 A68 1.94101 -0.00104 0.00242 -0.00559 -0.00314 1.93787 A69 1.89091 -0.00020 -0.00001 0.00034 0.00036 1.89127 A70 1.92454 -0.00005 0.00053 -0.00037 0.00012 1.92465 A71 1.91293 0.00095 0.00077 0.00308 0.00385 1.91678 A72 1.92672 0.00190 0.00490 0.00646 0.01128 1.93800 A73 1.90582 -0.00129 0.00251 -0.00744 -0.00497 1.90085 A74 1.92275 -0.00043 -0.00268 -0.00201 -0.00464 1.91811 A75 1.92979 0.00046 -0.00342 0.00752 0.00414 1.93393 A76 1.92658 -0.00126 -0.00181 -0.00572 -0.00752 1.91907 A77 1.85076 0.00054 0.00031 0.00087 0.00116 1.85192 A78 1.91586 -0.00002 -0.00054 0.00003 -0.00051 1.91535 A79 1.89691 0.00024 -0.00044 0.00122 0.00078 1.89769 A80 1.90856 0.00010 -0.00077 0.00128 0.00051 1.90907 A81 1.91835 -0.00014 0.00014 -0.00087 -0.00073 1.91763 A82 1.91772 -0.00006 0.00111 -0.00098 0.00013 1.91785 A83 1.90623 -0.00013 0.00049 -0.00065 -0.00016 1.90607 D1 0.37743 0.00010 0.00235 0.00281 0.00513 0.38256 D2 -3.07005 -0.00044 -0.00021 -0.00052 -0.00074 -3.07079 D3 2.34253 -0.00041 -0.01002 0.00430 -0.00573 2.33679 D4 -1.50420 0.00000 -0.00040 0.00328 0.00286 -1.50135 D5 0.08525 0.00017 0.00147 -0.00255 -0.00109 0.08415 D6 -1.84300 -0.00025 0.00356 0.00218 0.00572 -1.83728 D7 -2.77406 -0.00004 0.00309 -0.00474 -0.00163 -2.77569 D8 1.95834 -0.00043 0.00266 -0.00620 -0.00358 1.95476 D9 -1.01093 -0.00050 -0.00248 0.00016 -0.00229 -1.01321 D10 3.12446 0.00007 0.00210 0.00415 0.00626 3.13072 D11 1.04879 -0.00043 0.00388 -0.00519 -0.00131 1.04747 D12 0.91870 -0.00025 -0.00428 -0.00536 -0.00964 0.90906 D13 -1.22911 0.00032 0.00030 -0.00137 -0.00109 -1.23019 D14 2.97841 -0.00019 0.00207 -0.01072 -0.00867 2.96974 D15 1.89081 -0.00030 -0.00450 0.00275 -0.00175 1.88905 D16 -0.25700 0.00027 0.00008 0.00674 0.00680 -0.25020 D17 -2.33267 -0.00024 0.00185 -0.00260 -0.00078 -2.33344 D18 -2.85268 -0.00002 -0.00295 0.00273 -0.00022 -2.85290 D19 1.28270 0.00054 0.00163 0.00672 0.00833 1.29103 D20 -0.79297 0.00004 0.00340 -0.00262 0.00075 -0.79221 D21 -2.72084 0.00021 0.00127 -0.00338 -0.00212 -2.72296 D22 1.55646 -0.00032 0.00139 -0.00712 -0.00572 1.55074 D23 -0.54360 -0.00001 -0.00508 -0.00120 -0.00632 -0.54992 D24 -0.75490 -0.00038 -0.01036 -0.00264 -0.01299 -0.76789 D25 -2.76078 -0.00090 -0.01025 -0.00638 -0.01659 -2.77738 D26 1.42234 -0.00059 -0.01672 -0.00046 -0.01719 1.40515 D27 2.65551 0.00012 -0.00844 0.00131 -0.00713 2.64838 D28 0.64963 -0.00040 -0.00833 -0.00243 -0.01073 0.63890 D29 -1.45043 -0.00009 -0.01480 0.00349 -0.01133 -1.46176 D30 1.09558 -0.00008 -0.00794 -0.00183 -0.00977 1.08581 D31 -0.91030 -0.00061 -0.00782 -0.00557 -0.01337 -0.92368 D32 -3.01037 -0.00030 -0.01429 0.00034 -0.01397 -3.02434 D33 -0.76198 -0.00024 -0.00695 -0.00173 -0.00867 -0.77065 D34 -0.55248 -0.00032 -0.00606 0.00206 -0.00397 -0.55645 D35 0.76191 0.00016 0.00905 -0.00147 0.00761 0.76952 D36 1.11270 -0.00009 0.01165 -0.00929 0.00237 1.11507 D37 -3.12831 0.00020 0.01086 -0.00501 0.00588 -3.12244 D38 -0.98182 -0.00007 0.00980 -0.01088 -0.00106 -0.98287 D39 -3.02464 -0.00010 0.01260 -0.01276 -0.00017 -3.02481 D40 -0.98247 0.00019 0.01181 -0.00848 0.00334 -0.97913 D41 1.16403 -0.00008 0.01074 -0.01434 -0.00359 1.16044 D42 -0.94930 0.00007 0.00728 -0.00519 0.00201 -0.94729 D43 1.09287 0.00036 0.00649 -0.00091 0.00553 1.09839 D44 -3.04382 0.00008 0.00543 -0.00678 -0.00141 -3.04523 D45 -0.19090 -0.00030 0.00693 -0.00890 -0.00197 -0.19287 D46 1.96633 -0.00036 -0.00137 -0.00606 -0.00738 1.95896 D47 -2.30069 -0.00022 -0.00316 -0.00314 -0.00630 -2.30699 D48 -2.31676 0.00019 0.00443 -0.00114 0.00330 -2.31345 D49 -0.15953 0.00013 -0.00388 0.00171 -0.00210 -0.16163 D50 1.85664 0.00027 -0.00566 0.00462 -0.00103 1.85561 D51 1.88903 0.00001 0.00667 -0.00356 0.00306 1.89208 D52 -2.23693 -0.00005 -0.00163 -0.00072 -0.00235 -2.23928 D53 -0.22076 0.00009 -0.00342 0.00219 -0.00127 -0.22203 D54 -3.09609 0.00035 0.00524 0.00585 0.01114 -3.08495 D55 1.08849 0.00038 0.00567 0.00614 0.01186 1.10035 D56 -0.99105 0.00033 0.00579 0.00546 0.01130 -0.97975 D57 -1.02868 0.00002 0.01276 -0.00258 0.01021 -1.01848 D58 -3.12728 0.00004 0.01319 -0.00229 0.01092 -3.11636 D59 1.07636 -0.00000 0.01331 -0.00297 0.01036 1.08672 D60 1.08012 -0.00028 0.00446 0.00050 0.00489 1.08501 D61 -1.01848 -0.00025 0.00489 0.00080 0.00561 -1.01287 D62 -3.09802 -0.00030 0.00501 0.00012 0.00505 -3.09297 D63 1.29077 -0.00035 -0.01592 0.00150 -0.01446 1.27631 D64 -0.79059 -0.00027 -0.01604 0.00237 -0.01371 -0.80430 D65 -2.89975 -0.00030 -0.01557 0.00177 -0.01384 -2.91358 D66 -3.06265 0.00030 -0.01255 0.00577 -0.00677 -3.06942 D67 1.13917 0.00037 -0.01266 0.00663 -0.00601 1.13316 D68 -0.96998 0.00034 -0.01220 0.00604 -0.00614 -0.97613 D69 -0.95288 -0.00016 -0.00838 -0.00288 -0.01124 -0.96412 D70 -3.03424 -0.00009 -0.00849 -0.00202 -0.01049 -3.04473 D71 1.13979 -0.00012 -0.00803 -0.00261 -0.01062 1.12918 D72 1.11808 -0.00000 0.01495 -0.00274 0.01221 1.13029 D73 -3.11428 0.00024 0.01296 -0.00084 0.01211 -3.10217 D74 -0.99294 -0.00001 0.01449 -0.00170 0.01274 -0.98020 D75 -0.90084 -0.00023 0.01295 -0.00466 0.00829 -0.89255 D76 1.14999 0.00001 0.01096 -0.00276 0.00819 1.15818 D77 -3.01185 -0.00023 0.01249 -0.00362 0.00881 -3.00304 D78 -2.99825 -0.00003 0.01379 -0.00069 0.01307 -2.98518 D79 -0.94742 0.00021 0.01180 0.00121 0.01297 -0.93445 D80 1.17392 -0.00003 0.01333 0.00035 0.01360 1.18752 D81 -0.31997 -0.00044 0.01978 -0.00386 0.01589 -0.30408 D82 1.80509 0.00050 0.02029 0.00477 0.02503 1.83012 D83 -2.45221 0.00016 0.02061 0.00037 0.02097 -2.43124 D84 1.85862 -0.00067 0.01521 -0.00161 0.01357 1.87219 D85 -2.29951 0.00028 0.01572 0.00701 0.02271 -2.27680 D86 -0.27362 -0.00006 0.01603 0.00262 0.01865 -0.25497 D87 -2.33623 -0.00066 0.01476 -0.00414 0.01058 -2.32565 D88 -0.21117 0.00029 0.01526 0.00448 0.01972 -0.19146 D89 1.81471 -0.00005 0.01558 0.00009 0.01566 1.83037 D90 1.86918 0.00027 -0.00303 -0.00423 -0.00724 1.86194 D91 -2.26037 0.00016 0.00289 -0.01130 -0.00841 -2.26878 D92 -0.22980 -0.00009 0.00045 -0.01139 -0.01091 -0.24071 D93 -2.33829 -0.00010 -0.00530 -0.00742 -0.01270 -2.35100 D94 -0.18466 -0.00021 0.00062 -0.01449 -0.01387 -0.19853 D95 1.84592 -0.00046 -0.00182 -0.01458 -0.01638 1.82954 D96 -0.98377 -0.00004 -0.00013 0.01402 0.01390 -0.96987 D97 -3.06291 -0.00003 0.00030 0.01431 0.01462 -3.04828 D98 1.11288 -0.00017 -0.00022 0.01322 0.01302 1.12590 D99 -3.10101 0.00055 0.00193 0.01925 0.02116 -3.07985 D100 1.10305 0.00056 0.00236 0.01954 0.02188 1.12493 D101 -1.00435 0.00041 0.00185 0.01844 0.02028 -0.98408 D102 -3.02638 -0.00010 0.00373 0.00453 0.00828 -3.01810 D103 -0.97304 -0.00015 0.00166 0.00633 0.00797 -0.96507 D104 1.15810 0.00046 0.00259 0.00803 0.01064 1.16874 D105 -0.94526 0.00006 0.00191 0.00318 0.00510 -0.94016 D106 1.10807 0.00000 -0.00017 0.00498 0.00479 1.11287 D107 -3.04398 0.00062 0.00077 0.00668 0.00747 -3.03651 D108 0.84353 0.00063 -0.00255 0.01096 0.00841 0.85195 D109 -1.29015 0.00016 -0.00524 0.01231 0.00709 -1.28306 D110 2.95294 0.00049 -0.00886 0.01697 0.00812 2.96106 D111 -1.21571 0.00043 -0.00716 0.01101 0.00385 -1.21186 D112 2.93379 -0.00004 -0.00984 0.01236 0.00252 2.93632 D113 0.89370 0.00029 -0.01346 0.01702 0.00356 0.89725 D114 2.98790 0.00024 -0.00472 0.00608 0.00135 2.98925 D115 0.85421 -0.00023 -0.00740 0.00743 0.00002 0.85424 D116 -1.18588 0.00010 -0.01102 0.01209 0.00106 -1.18483 D117 0.83611 -0.00013 -0.01531 0.00614 -0.00915 0.82696 D118 -1.30163 0.00010 -0.00663 0.00230 -0.00437 -1.30600 D119 2.94540 0.00043 -0.00926 0.00650 -0.00270 2.94270 D120 -1.23715 -0.00029 -0.01624 0.00672 -0.00954 -1.24669 D121 2.90829 -0.00006 -0.00756 0.00288 -0.00477 2.90353 D122 0.87214 0.00027 -0.01018 0.00708 -0.00309 0.86905 D123 2.96170 -0.00008 -0.01355 0.00575 -0.00776 2.95394 D124 0.82396 0.00015 -0.00487 0.00191 -0.00299 0.82097 D125 -1.21219 0.00048 -0.00749 0.00611 -0.00131 -1.21351 D126 0.88886 -0.00060 -0.01313 -0.00859 -0.02174 0.86712 D127 -1.22196 -0.00054 -0.01730 -0.00847 -0.02579 -1.24775 D128 3.01884 -0.00072 -0.01447 -0.01062 -0.02512 2.99372 D129 -1.17189 -0.00010 -0.01324 -0.00515 -0.01841 -1.19030 D130 3.00047 -0.00004 -0.01740 -0.00503 -0.02246 2.97801 D131 0.95809 -0.00022 -0.01457 -0.00719 -0.02179 0.93630 D132 3.03116 -0.00043 -0.01406 -0.00727 -0.02133 3.00983 D133 0.92033 -0.00036 -0.01822 -0.00715 -0.02538 0.89496 D134 -1.12204 -0.00054 -0.01540 -0.00930 -0.02471 -1.14675 Item Value Threshold Converged? Maximum Force 0.002437 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.046210 0.001800 NO RMS Displacement 0.011388 0.001200 NO Predicted change in Energy=-2.276854D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.233924 0.322397 18.704710 2 16 0 3.873394 1.639089 20.002902 3 16 0 3.662986 -1.353846 18.513010 4 16 0 2.361322 0.373430 20.939962 5 16 0 1.784986 -0.803645 19.429870 6 7 0 6.636402 2.090740 18.155500 7 7 0 6.518506 -0.499649 16.906649 8 8 0 6.423054 -0.261113 19.749046 9 7 0 4.375766 1.352488 16.614363 10 6 0 5.836075 3.158344 17.499971 11 1 0 5.113509 3.524235 18.250934 12 1 0 6.493004 4.005477 17.211552 13 6 0 5.098278 2.621149 16.280248 14 1 0 5.786260 2.445270 15.440465 15 1 0 4.376484 3.380114 15.931511 16 6 0 6.645432 -1.975122 17.016328 17 1 0 5.680641 -2.434790 16.753855 18 1 0 6.903942 -2.236925 18.052400 19 1 0 7.428182 -2.343810 16.325738 20 6 0 2.920617 1.641936 16.686035 21 1 0 2.749033 2.452061 17.409794 22 1 0 2.381870 0.745521 17.023658 23 1 0 2.552964 1.950888 15.688665 24 6 0 7.854220 0.114080 17.164686 25 1 0 8.225249 -0.310697 18.109878 26 1 0 8.560287 -0.162458 16.355475 27 6 0 7.761858 1.638009 17.261394 28 1 0 7.629023 2.086034 16.266034 29 1 0 8.714795 2.031561 17.651295 30 6 0 4.582834 0.316100 15.567359 31 1 0 3.919991 -0.527540 15.824449 32 1 0 4.287296 0.701289 14.570733 33 6 0 6.034606 -0.144493 15.533520 34 1 0 6.683249 0.639567 15.119099 35 1 0 6.138248 -1.014107 14.862157 36 6 0 7.221343 2.641097 19.408445 37 1 0 7.847420 3.522161 19.172978 38 1 0 7.835209 1.862643 19.883006 39 1 0 6.411041 2.930316 20.093130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.295653 0.000000 3 S 2.305295 3.349882 0.000000 4 S 3.640165 2.183194 3.250832 0.000000 5 S 3.699865 3.264470 2.161073 1.999512 0.000000 6 N 2.322846 3.354265 4.564448 5.383186 5.791176 7 N 2.357739 4.599739 3.385859 5.857650 5.372640 8 O 1.686758 3.189981 3.215560 4.280023 4.680586 9 N 2.483359 3.437545 3.381887 4.871073 4.391825 10 C 3.139519 3.524900 5.109640 5.627007 5.986083 11 H 3.236074 2.856755 5.095917 4.973226 5.585651 12 H 4.168918 4.500420 6.198801 6.645571 7.086185 13 C 3.343751 4.040165 4.779735 5.852872 5.712025 14 H 3.932806 5.012466 5.327486 6.802000 6.517745 15 H 4.216097 4.456512 5.439080 6.179451 6.038064 16 C 3.181443 5.446682 3.394264 6.266115 5.551709 17 H 3.406974 5.515337 2.886866 6.035518 4.999781 18 H 3.124836 5.292652 3.390544 5.982255 5.491395 19 H 4.193201 6.482402 4.465522 7.372078 6.622190 20 C 3.341799 3.451000 3.586594 4.474128 3.846967 21 H 3.519511 2.940973 4.066610 4.114987 3.950914 22 H 3.337542 3.449493 2.875199 3.933995 2.923361 23 H 4.351558 4.522543 4.486685 5.486459 4.708913 24 C 3.046477 5.121338 4.641038 6.670226 6.542850 25 H 3.114910 5.130678 4.697331 6.546988 6.592599 26 H 4.101059 6.206147 5.482511 7.728640 7.467779 27 C 3.194440 4.757733 5.226709 6.655585 6.810797 28 H 3.846304 5.316831 5.710614 7.247572 7.246576 29 H 4.018381 5.396597 6.142011 7.343797 7.695711 30 C 3.204205 4.682697 3.508803 5.814058 4.899058 31 H 3.277914 4.707008 2.824393 5.423069 4.199231 32 H 4.257867 5.528042 4.489419 6.662128 5.669003 33 C 3.303865 5.275166 3.995557 6.556743 5.803042 34 H 3.880432 5.722400 4.961282 7.254815 6.682708 35 H 4.167645 6.212590 4.423921 7.289043 6.313413 36 C 3.133919 3.544879 5.424322 5.577425 6.435890 37 H 4.157899 4.475223 6.459140 6.567650 7.451959 38 H 3.244599 3.969929 5.443357 5.770473 6.627188 39 H 3.180339 2.848694 5.329411 4.863642 5.981869 6 7 8 9 10 6 N 0.000000 7 N 2.878132 0.000000 8 O 2.848880 2.853985 0.000000 9 N 2.833831 2.847310 4.076927 0.000000 10 C 1.486614 3.768110 4.134679 2.485543 0.000000 11 H 2.093613 4.469089 4.276459 2.817643 1.104502 12 H 2.139584 4.515504 4.964631 3.446402 1.110123 13 C 2.482686 3.485513 4.700534 1.497717 1.523367 14 H 2.867028 3.370226 5.127756 2.135814 2.180028 15 H 3.422842 4.537809 5.658671 2.139522 2.153986 16 C 4.222443 1.484978 3.233423 4.047956 5.219333 17 H 4.833064 2.114269 3.774549 4.008195 5.644820 18 H 4.337153 2.116467 2.648338 4.619903 5.527608 19 H 4.862117 2.136797 4.131216 4.802412 5.846993 20 C 4.020921 4.192834 5.026997 1.485387 3.385540 21 H 3.974703 4.814007 5.131456 2.118497 3.168090 22 H 4.603447 4.321562 4.977170 2.124042 4.240298 23 H 4.772767 4.818105 6.029697 2.130166 3.939239 24 C 2.524278 1.492441 2.977906 3.733116 3.667815 25 H 2.879830 2.096767 2.436645 4.452109 4.256100 26 H 3.466746 2.141579 4.011711 4.457836 4.445101 27 C 1.506998 2.498269 3.404038 3.459160 2.465152 28 H 2.134339 2.886068 4.369763 3.353073 2.426337 29 H 2.139496 3.432959 3.861216 4.512598 3.095087 30 C 3.750329 2.491179 4.605008 1.487681 3.658409 31 H 4.434871 2.814998 4.662486 2.089545 4.479341 32 H 4.505489 3.446310 5.683538 2.146697 4.125078 33 C 3.497600 1.498592 4.234991 2.482121 3.849036 34 H 3.365685 2.126097 4.723911 2.840519 3.567982 35 H 4.553498 2.142245 4.952757 3.431813 4.945576 36 C 1.488260 4.076425 3.029207 4.191028 2.414288 37 H 2.133258 4.803874 4.083361 4.827668 2.641368 38 H 2.115052 4.021545 2.553912 4.786652 3.369605 39 H 2.123696 4.682933 3.209946 4.328245 2.665907 11 12 13 14 15 11 H 0.000000 12 H 1.793018 0.000000 13 C 2.167809 2.174616 0.000000 14 H 3.084720 2.463835 1.099768 0.000000 15 H 2.437971 2.551322 1.103917 1.761400 0.000000 16 C 5.840716 5.985725 4.905222 4.770889 5.916376 17 H 6.170320 6.507415 5.111356 5.054812 6.015827 18 H 6.036226 6.312169 5.477392 5.476711 6.514395 19 H 6.595304 6.478632 5.484646 5.139543 6.498583 20 C 3.286446 4.315604 2.421926 3.226252 2.389585 21 H 2.729069 4.058290 2.612166 3.619813 2.386461 22 H 4.085255 5.250147 3.383713 4.121350 3.480280 23 H 3.949308 4.697280 2.697748 3.280278 2.329568 24 C 4.507836 4.122872 3.829209 3.561438 4.927713 25 H 4.940600 4.736774 4.660603 4.546404 5.760240 26 H 5.391173 4.730561 4.442931 3.915701 5.498525 27 C 3.398645 2.686518 3.003976 2.805430 4.032899 28 H 3.512273 2.422562 2.586739 2.050948 3.516470 29 H 3.944224 3.004342 3.912362 3.692592 4.857695 30 C 4.216079 4.468067 2.467214 2.449021 3.092470 31 H 4.871262 5.393765 3.392691 3.531006 3.935684 32 H 4.711213 4.770402 2.695551 2.458617 3.005957 33 C 4.657501 4.499797 3.013816 2.603307 3.915434 34 H 4.538037 3.967859 2.790532 2.041673 3.673116 35 H 5.755905 5.553534 4.038268 3.525000 4.853505 36 C 2.561783 2.686699 3.780664 4.224059 4.552850 37 H 2.885211 2.432124 4.091148 4.397696 4.751283 38 H 3.582206 3.678304 4.587591 4.926846 5.466243 39 H 2.330239 3.076716 4.044379 4.719419 4.654118 16 17 18 19 20 16 C 0.000000 17 H 1.100459 0.000000 18 H 1.099460 1.794947 0.000000 19 H 1.107042 1.801517 1.807653 0.000000 20 C 5.202542 4.923619 5.725329 6.027780 0.000000 21 H 5.910726 5.736365 6.297841 6.787488 1.099805 22 H 5.057659 4.590104 5.513840 5.957879 1.098999 23 H 5.824478 5.491007 6.485062 6.528250 1.106963 24 C 2.418252 3.374903 2.686687 2.631837 5.186896 25 H 2.542042 3.581284 2.336559 2.819932 5.829170 26 H 2.718299 3.689792 3.150626 2.457813 5.930513 27 C 3.789614 4.601820 4.046829 4.103861 4.875312 28 H 4.245394 4.946919 4.733372 4.434796 4.747916 29 H 4.554004 5.473553 4.654035 4.749352 5.886937 30 C 3.406394 3.190666 4.252165 3.968157 2.402549 31 H 3.308187 2.757042 4.097527 3.982152 2.539233 32 H 4.324918 4.067237 5.253754 4.713580 2.688332 33 C 2.433728 2.619154 3.388033 2.721518 3.770483 34 H 3.230713 3.623440 4.114263 3.303247 4.197313 35 H 2.412724 2.409619 3.501317 2.360955 4.553487 36 C 5.231000 5.931714 5.072937 5.864738 5.187107 37 H 6.026278 6.784714 5.942467 6.533923 5.830396 38 H 4.935772 5.735999 4.585284 5.523954 5.867073 39 H 5.795254 6.361494 5.577446 6.560810 5.044926 21 22 23 24 25 21 H 0.000000 22 H 1.787789 0.000000 23 H 1.803303 1.806762 0.000000 24 C 5.620424 5.510465 5.801364 0.000000 25 H 6.173483 6.036601 6.569008 1.100675 0.000000 26 H 6.458945 6.280425 6.403030 1.108975 1.792248 27 C 5.080660 5.458693 5.450133 1.529785 2.175342 28 H 5.025580 5.468417 5.110576 2.178736 3.082137 29 H 5.985437 6.492593 6.467348 2.157339 2.436417 30 C 3.364479 2.673846 2.609141 3.646126 4.486030 31 H 3.572462 2.329078 2.833691 4.205481 4.879083 32 H 3.673108 3.106356 2.412297 4.449309 5.390467 33 C 4.588843 4.044146 4.066512 2.457348 3.385876 34 H 4.900048 4.705363 4.370724 2.414899 3.496502 35 H 5.476455 4.677474 4.725312 3.085289 3.924035 36 C 4.902234 5.718472 6.008903 3.438139 3.377453 37 H 5.499771 6.496272 6.529977 3.955793 3.995465 38 H 5.686245 6.258015 6.745547 3.232197 2.831876 39 H 4.565010 5.516267 5.936611 4.311582 4.210559 26 27 28 29 30 26 H 0.000000 27 C 2.167916 0.000000 28 H 2.435358 1.099597 0.000000 29 H 2.552790 1.102268 1.760913 0.000000 30 C 4.082926 3.837108 3.591668 4.935453 0.000000 31 H 4.684829 4.638357 4.558803 5.733804 1.103261 32 H 4.710606 4.493293 3.994834 5.555378 1.108591 33 C 2.656125 3.024278 2.837955 4.050135 1.523461 34 H 2.386449 2.598021 2.074178 3.532257 2.171938 35 H 2.970114 3.927616 3.715394 4.867646 2.164735 36 C 4.355836 2.430672 3.216993 2.385269 5.207810 37 H 4.692858 2.685424 3.249689 2.299945 5.825533 38 H 4.131615 2.632240 3.629725 2.404733 5.620903 39 H 5.306088 3.393154 4.104017 3.475285 5.537063 31 32 33 34 35 31 H 0.000000 32 H 1.793526 0.000000 33 C 2.168631 2.166886 0.000000 34 H 3.081437 2.458680 1.098741 0.000000 35 H 2.466459 2.540381 1.103494 1.760024 0.000000 36 C 5.812419 5.981216 4.917611 4.763838 5.933156 37 H 6.560292 6.466255 5.475061 5.108676 6.487077 38 H 6.124851 6.492817 5.117499 5.051508 6.030281 39 H 6.031893 6.322636 5.512368 5.482939 6.557131 36 37 38 39 36 C 0.000000 37 H 1.106206 0.000000 38 H 1.099104 1.805073 0.000000 39 H 1.099560 1.805588 1.792299 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 0.014356 0.116753 -0.569063 2 16 0 1.554627 1.683309 0.096887 3 16 0 1.530096 -1.617549 -0.473592 4 16 0 3.556295 0.920188 -0.324194 5 16 0 3.439725 -0.973595 0.306713 6 7 0 -1.790334 1.486507 -0.056734 7 7 0 -1.841288 -1.337095 -0.611997 8 8 0 -0.254959 0.419825 -2.206368 9 7 0 -0.650798 -0.348147 1.777959 10 6 0 -1.723369 1.858645 1.380990 11 1 0 -0.802333 2.453171 1.515726 12 1 0 -2.589699 2.498279 1.650648 13 6 0 -1.682910 0.620474 2.267524 14 1 0 -2.664124 0.125649 2.310629 15 1 0 -1.447192 0.924649 3.302197 16 6 0 -1.577328 -2.457059 -1.550701 17 1 0 -0.844218 -3.138352 -1.093099 18 1 0 -1.164206 -2.051820 -2.485540 19 1 0 -2.513428 -3.010292 -1.758531 20 6 0 0.507056 -0.315420 2.707840 21 1 0 0.874544 0.717883 2.790353 22 1 0 1.314878 -0.948152 2.314303 23 1 0 0.193765 -0.678973 3.705360 24 6 0 -2.909305 -0.470841 -1.191931 25 1 0 -2.603289 -0.230064 -2.221429 26 1 0 -3.867485 -1.027674 -1.232601 27 6 0 -3.098164 0.808986 -0.375464 28 1 0 -3.629463 0.599046 0.564089 29 1 0 -3.738059 1.505202 -0.941868 30 6 0 -1.177254 -1.739375 1.755111 31 1 0 -0.324038 -2.394550 1.510256 32 1 0 -1.564395 -2.028368 2.752899 33 6 0 -2.276060 -1.891086 0.710820 34 1 0 -3.191662 -1.374196 1.029771 35 1 0 -2.547421 -2.955097 0.601534 36 6 0 -1.691494 2.728336 -0.870989 37 1 0 -2.510850 3.419870 -0.598725 38 1 0 -1.766744 2.460144 -1.934210 39 1 0 -0.719798 3.208947 -0.687001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4175235 0.2410082 0.2242994 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2430.4248734139 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53314 LenP2D= 107258. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 5.01D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999980 -0.006327 -0.000550 0.000004 Ang= -0.73 deg. ExpMin= 3.30D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 18495867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 896. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1209 188. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 357. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 2142 1759. Error on total polarization charges = 0.02090 SCF Done: E(RMN15L) = -2255.48942956 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0239 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53314 LenP2D= 107258. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000630265 -0.000172743 0.000025722 2 16 -0.000459442 -0.001017580 0.000311234 3 16 0.000147560 0.000286352 -0.000157644 4 16 0.000527032 0.000614382 -0.000238989 5 16 -0.000066229 -0.000053503 -0.000037986 6 7 0.001771713 -0.000997110 0.000096104 7 7 0.000048371 0.000438646 -0.000673709 8 8 -0.000053039 -0.000002982 -0.000008373 9 7 0.000773036 0.000390754 0.000052710 10 6 0.000448914 0.002194058 0.000789971 11 1 0.000069725 -0.000500382 -0.000043878 12 1 -0.000698137 -0.000801998 0.000033069 13 6 -0.002206149 -0.001249529 -0.001393051 14 1 -0.000188437 0.000111269 0.000453929 15 1 0.000719614 -0.000246831 -0.000242008 16 6 -0.000168402 0.000232391 -0.000024896 17 1 0.000068647 0.000083268 0.000042948 18 1 0.000018791 -0.000213938 0.000181299 19 1 0.000110544 -0.000028782 0.000051514 20 6 -0.000404038 0.000303321 0.000890810 21 1 0.000198571 -0.000294140 -0.000427314 22 1 -0.000044458 0.000125793 0.000003012 23 1 -0.000073898 -0.000010042 -0.000209463 24 6 0.000059815 0.000237936 -0.000023714 25 1 -0.000147678 -0.000007451 0.000285394 26 1 -0.000028272 0.000223684 0.000448862 27 6 -0.000442180 -0.000117039 -0.000622597 28 1 0.000112861 -0.000010357 0.000290237 29 1 0.000216779 -0.000214431 -0.000439606 30 6 -0.000470920 -0.000234413 0.000099549 31 1 0.000430703 0.000317356 -0.000534737 32 1 -0.000056818 0.000467982 0.000015177 33 6 0.000510604 0.000014546 0.000846080 34 1 0.000397336 -0.000031631 -0.000427861 35 1 -0.000452334 0.000097646 0.000697811 36 6 -0.000214343 -0.000038977 0.000022175 37 1 0.000110276 0.000063797 0.000007261 38 1 -0.000036591 0.000071379 0.000004349 39 1 0.000100738 -0.000030700 -0.000143390 ------------------------------------------------------------------- Cartesian Forces: Max 0.002206149 RMS 0.000512011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001254976 RMS 0.000249224 Search for a local minimum. Step number 20 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= -2.38D-04 DEPred=-2.28D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 5.0454D+00 4.0148D-01 Trust test= 1.04D+00 RLast= 1.34D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 Eigenvalues --- 0.00374 0.00584 0.00669 0.00764 0.00861 Eigenvalues --- 0.00930 0.01109 0.01348 0.01493 0.02030 Eigenvalues --- 0.02235 0.02469 0.02714 0.03152 0.03423 Eigenvalues --- 0.03659 0.04225 0.04582 0.05128 0.05238 Eigenvalues --- 0.05590 0.05631 0.05790 0.05848 0.05965 Eigenvalues --- 0.06018 0.06096 0.06207 0.06278 0.06368 Eigenvalues --- 0.06528 0.06728 0.07027 0.07114 0.07186 Eigenvalues --- 0.07537 0.07593 0.07888 0.08324 0.08536 Eigenvalues --- 0.08750 0.08933 0.09077 0.09262 0.09411 Eigenvalues --- 0.09573 0.09697 0.09902 0.10085 0.10404 Eigenvalues --- 0.11188 0.11615 0.12247 0.13142 0.14147 Eigenvalues --- 0.14887 0.15809 0.15933 0.15981 0.15992 Eigenvalues --- 0.16000 0.16009 0.16081 0.16110 0.16211 Eigenvalues --- 0.16325 0.16870 0.17111 0.18138 0.18378 Eigenvalues --- 0.19858 0.21047 0.21991 0.23263 0.24177 Eigenvalues --- 0.31074 0.31802 0.32752 0.33333 0.35153 Eigenvalues --- 0.36297 0.37383 0.37801 0.38502 0.39404 Eigenvalues --- 0.43705 0.46742 0.49213 0.50155 0.52159 Eigenvalues --- 0.52383 0.52911 0.53192 0.53237 0.53383 Eigenvalues --- 0.53587 0.53627 0.53771 0.53934 0.54035 Eigenvalues --- 0.54281 0.54743 0.54805 0.54916 0.55097 Eigenvalues --- 0.55139 0.55491 0.55586 0.55812 0.55903 Eigenvalues --- 0.69313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 RFO step: Lambda=-1.52462363D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.81546 -0.63918 -0.24917 0.07288 Iteration 1 RMS(Cart)= 0.00734656 RMS(Int)= 0.00004387 Iteration 2 RMS(Cart)= 0.00003768 RMS(Int)= 0.00002950 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33816 -0.00027 0.00236 -0.00173 0.00064 4.33880 R2 4.35638 -0.00023 0.00216 -0.00180 0.00036 4.35674 R3 4.38954 0.00032 -0.00066 0.00703 0.00636 4.39590 R4 4.45548 -0.00043 -0.00104 -0.00727 -0.00830 4.44718 R5 3.18751 -0.00004 -0.00034 0.00017 -0.00018 3.18733 R6 4.12564 -0.00084 -0.00289 -0.00365 -0.00654 4.11910 R7 4.08384 0.00004 -0.00109 0.00051 -0.00058 4.08326 R8 3.77853 0.00007 -0.00273 0.00134 -0.00140 3.77713 R9 2.80929 0.00102 -0.00037 0.00429 0.00394 2.81323 R10 2.84781 -0.00010 0.00077 -0.00144 -0.00066 2.84716 R11 2.81240 -0.00008 0.00049 -0.00086 -0.00037 2.81204 R12 2.80620 -0.00005 -0.00066 0.00046 -0.00019 2.80601 R13 2.82030 -0.00016 -0.00022 0.00111 0.00087 2.82117 R14 2.83193 -0.00063 -0.00195 0.00062 -0.00136 2.83057 R15 2.83027 -0.00122 -0.00153 -0.00348 -0.00500 2.82527 R16 2.80697 0.00035 -0.00044 0.00171 0.00127 2.80825 R17 2.81131 -0.00031 -0.00196 0.00033 -0.00163 2.80968 R18 2.08721 -0.00024 -0.00084 0.00043 -0.00042 2.08679 R19 2.09783 -0.00104 -0.00215 -0.00059 -0.00273 2.09510 R20 2.87875 0.00125 0.00087 0.00282 0.00371 2.88246 R21 2.07826 -0.00048 -0.00060 0.00016 -0.00044 2.07782 R22 2.08610 -0.00056 -0.00181 0.00036 -0.00145 2.08465 R23 2.07957 -0.00011 -0.00155 0.00094 -0.00061 2.07896 R24 2.07768 0.00023 -0.00082 0.00136 0.00055 2.07823 R25 2.09201 0.00006 -0.00125 0.00113 -0.00012 2.09189 R26 2.07833 -0.00053 -0.00206 0.00034 -0.00172 2.07661 R27 2.07681 -0.00008 -0.00112 0.00074 -0.00038 2.07643 R28 2.09186 0.00021 -0.00085 0.00133 0.00048 2.09234 R29 2.07997 0.00020 -0.00117 0.00152 0.00036 2.08033 R30 2.09566 -0.00040 -0.00164 0.00040 -0.00124 2.09442 R31 2.89088 -0.00066 -0.00351 0.00035 -0.00316 2.88772 R32 2.07794 -0.00028 -0.00179 0.00039 -0.00139 2.07654 R33 2.08298 -0.00004 -0.00145 0.00113 -0.00032 2.08266 R34 2.08486 -0.00063 -0.00253 0.00035 -0.00218 2.08268 R35 2.09493 0.00017 -0.00082 0.00112 0.00030 2.09524 R36 2.87892 0.00042 -0.00100 0.00261 0.00158 2.88050 R37 2.07632 0.00038 -0.00113 0.00159 0.00045 2.07677 R38 2.08530 -0.00054 -0.00201 0.00039 -0.00162 2.08368 R39 2.09043 0.00011 -0.00089 0.00118 0.00029 2.09072 R40 2.07701 -0.00007 -0.00126 0.00100 -0.00027 2.07674 R41 2.07787 -0.00017 -0.00126 0.00073 -0.00053 2.07734 A1 1.63104 -0.00028 -0.00204 0.00083 -0.00123 1.62981 A2 1.62572 0.00043 0.00148 0.00232 0.00382 1.62954 A3 2.83756 0.00022 0.00069 0.00176 0.00243 2.83999 A4 1.84014 -0.00007 -0.00151 0.00034 -0.00118 1.83897 A5 2.80940 -0.00027 -0.00145 -0.00171 -0.00320 2.80620 A6 1.62516 0.00016 0.00101 -0.00147 -0.00039 1.62477 A7 1.85496 0.00014 0.00026 0.00027 0.00054 1.85550 A8 1.32447 -0.00031 -0.00085 -0.00133 -0.00223 1.32223 A9 1.55489 0.00007 0.00194 -0.00055 0.00141 1.55630 A10 1.53825 -0.00009 0.00151 -0.00182 -0.00031 1.53794 A11 1.89725 0.00041 -0.00039 0.00094 0.00057 1.89781 A12 1.95173 0.00011 -0.00002 -0.00033 -0.00033 1.95139 A13 1.78928 -0.00016 -0.00116 0.00101 -0.00016 1.78912 A14 1.79241 -0.00008 -0.00020 0.00020 -0.00000 1.79241 A15 1.90279 -0.00039 -0.00153 -0.00193 -0.00347 1.89932 A16 1.94173 0.00014 0.00143 0.00013 0.00148 1.94321 A17 1.89629 0.00017 -0.00157 0.00095 -0.00058 1.89571 A18 1.93497 0.00021 -0.00286 0.00386 0.00105 1.93602 A19 1.89363 0.00003 0.00136 -0.00038 0.00097 1.89461 A20 1.89342 -0.00014 0.00324 -0.00269 0.00054 1.89397 A21 1.91417 -0.00027 0.00192 -0.00284 -0.00091 1.91326 A22 1.78482 0.00022 0.00240 -0.00093 0.00141 1.78622 A23 2.02663 0.00001 -0.00055 -0.00164 -0.00218 2.02445 A24 1.89581 -0.00001 -0.00009 -0.00109 -0.00114 1.89468 A25 1.90790 0.00017 -0.00067 0.00106 0.00037 1.90827 A26 1.92832 -0.00013 -0.00281 0.00533 0.00251 1.93083 A27 1.89472 -0.00018 0.00139 -0.00247 -0.00106 1.89366 A28 1.94546 -0.00052 -0.00336 -0.00274 -0.00613 1.93933 A29 1.88185 0.00055 -0.00153 0.00323 0.00169 1.88354 A30 1.86532 -0.00005 0.00125 -0.00291 -0.00166 1.86366 A31 1.92197 0.00004 -0.00037 0.00138 0.00101 1.92298 A32 1.93966 -0.00000 -0.00538 0.00272 -0.00266 1.93700 A33 1.88703 0.00015 0.00246 0.00169 0.00416 1.89118 A34 1.92236 -0.00006 0.00326 -0.00210 0.00113 1.92349 A35 1.92589 -0.00007 -0.00088 -0.00087 -0.00176 1.92413 A36 1.93235 -0.00022 0.00369 -0.00489 -0.00122 1.93113 A37 1.91417 0.00021 -0.00026 -0.00039 -0.00066 1.91351 A38 1.91498 0.00016 -0.00082 0.00446 0.00363 1.91861 A39 1.94423 -0.00016 -0.00488 0.00020 -0.00469 1.93954 A40 1.90410 0.00018 0.00231 0.00254 0.00484 1.90894 A41 1.85225 -0.00016 -0.00017 -0.00162 -0.00178 1.85047 A42 1.89914 -0.00010 0.00008 -0.00016 -0.00008 1.89907 A43 1.90318 0.00024 0.00042 0.00127 0.00169 1.90486 A44 1.92332 0.00001 0.00083 -0.00049 0.00035 1.92367 A45 1.90862 -0.00008 -0.00085 -0.00044 -0.00129 1.90733 A46 1.90921 0.00005 0.00012 0.00033 0.00045 1.90966 A47 1.92016 -0.00012 -0.00060 -0.00051 -0.00111 1.91905 A48 1.90512 -0.00018 -0.00221 0.00079 -0.00142 1.90370 A49 1.91359 0.00020 0.00057 0.00121 0.00179 1.91537 A50 1.91376 -0.00004 -0.00034 -0.00074 -0.00108 1.91268 A51 1.89882 0.00004 -0.00003 0.00046 0.00042 1.89925 A52 1.91296 0.00003 0.00125 -0.00104 0.00021 1.91317 A53 1.91945 -0.00005 0.00075 -0.00066 0.00009 1.91954 A54 1.86655 0.00005 -0.00174 0.00045 -0.00126 1.86529 A55 1.91890 0.00012 0.00028 0.00139 0.00178 1.92068 A56 1.94609 -0.00007 -0.00114 -0.00001 -0.00134 1.94475 A57 1.89205 0.00001 0.00106 0.00015 0.00117 1.89322 A58 1.92891 0.00014 -0.00019 -0.00075 -0.00094 1.92797 A59 1.91026 -0.00023 0.00177 -0.00118 0.00064 1.91090 A60 1.96261 -0.00021 -0.00135 -0.00391 -0.00540 1.95721 A61 1.90121 0.00014 -0.00034 0.00236 0.00206 1.90327 A62 1.90553 0.00027 0.00293 0.00036 0.00336 1.90889 A63 1.93473 0.00013 -0.00217 0.00390 0.00179 1.93652 A64 1.90269 -0.00019 0.00065 -0.00108 -0.00039 1.90230 A65 1.85371 -0.00014 0.00043 -0.00152 -0.00113 1.85258 A66 1.85989 0.00022 0.00032 0.00136 0.00171 1.86161 A67 1.93215 -0.00028 0.00090 -0.00372 -0.00279 1.92936 A68 1.93787 0.00006 -0.00324 0.00411 0.00073 1.93861 A69 1.89127 0.00000 0.00085 -0.00037 0.00046 1.89174 A70 1.92465 -0.00036 0.00116 -0.00150 -0.00028 1.92437 A71 1.91678 0.00034 0.00015 0.00002 0.00018 1.91696 A72 1.93800 0.00014 0.00613 -0.00157 0.00452 1.94252 A73 1.90085 -0.00005 -0.00344 0.00479 0.00129 1.90214 A74 1.91811 -0.00011 -0.00229 -0.00178 -0.00404 1.91407 A75 1.93393 0.00024 0.00389 0.00086 0.00472 1.93865 A76 1.91907 -0.00030 -0.00446 -0.00258 -0.00697 1.91209 A77 1.85192 0.00007 -0.00017 0.00040 0.00024 1.85216 A78 1.91535 0.00006 -0.00023 0.00069 0.00046 1.91581 A79 1.89769 0.00006 0.00054 0.00000 0.00054 1.89823 A80 1.90907 -0.00008 0.00118 -0.00158 -0.00040 1.90867 A81 1.91763 -0.00005 -0.00076 0.00014 -0.00061 1.91701 A82 1.91785 0.00001 -0.00018 0.00045 0.00027 1.91812 A83 1.90607 0.00000 -0.00053 0.00028 -0.00025 1.90581 D1 0.38256 0.00005 0.00456 -0.00200 0.00257 0.38513 D2 -3.07079 -0.00019 0.00280 -0.00267 0.00011 -3.07068 D3 2.33679 -0.00008 0.00218 -0.00205 0.00014 2.33694 D4 -1.50135 -0.00000 0.00515 -0.00259 0.00256 -1.49878 D5 0.08415 0.00010 -0.00282 0.00091 -0.00190 0.08225 D6 -1.83728 -0.00012 0.00042 -0.00732 -0.00691 -1.84419 D7 -2.77569 -0.00009 -0.00313 -0.00073 -0.00386 -2.77955 D8 1.95476 -0.00005 -0.00504 0.00158 -0.00346 1.95131 D9 -1.01321 -0.00000 0.00320 0.00024 0.00343 -1.00978 D10 3.13072 -0.00008 0.00690 -0.00340 0.00351 3.13423 D11 1.04747 -0.00009 0.00307 -0.00077 0.00231 1.04978 D12 0.90906 0.00010 -0.00059 0.00823 0.00765 0.91670 D13 -1.23019 0.00002 0.00311 0.00460 0.00772 -1.22247 D14 2.96974 0.00001 -0.00072 0.00723 0.00652 2.97627 D15 1.88905 0.00017 0.00354 0.00165 0.00519 1.89424 D16 -0.25020 0.00009 0.00724 -0.00199 0.00527 -0.24493 D17 -2.33344 0.00008 0.00341 0.00065 0.00407 -2.32938 D18 -2.85290 0.00007 0.00461 -0.00007 0.00453 -2.84837 D19 1.29103 -0.00001 0.00831 -0.00371 0.00461 1.29564 D20 -0.79221 -0.00003 0.00449 -0.00108 0.00341 -0.78880 D21 -2.72296 -0.00003 -0.00109 0.00010 -0.00098 -2.72394 D22 1.55074 -0.00001 -0.00296 0.00296 -0.00002 1.55073 D23 -0.54992 -0.00001 -0.00083 -0.00211 -0.00292 -0.55283 D24 -0.76789 -0.00021 -0.00390 0.00037 -0.00353 -0.77142 D25 -2.77738 -0.00020 -0.00577 0.00323 -0.00256 -2.77994 D26 1.40515 -0.00020 -0.00364 -0.00184 -0.00547 1.39968 D27 2.64838 0.00003 -0.00193 0.00051 -0.00140 2.64698 D28 0.63890 0.00004 -0.00380 0.00337 -0.00043 0.63847 D29 -1.46176 0.00004 -0.00167 -0.00170 -0.00333 -1.46509 D30 1.08581 -0.00008 -0.00359 0.00058 -0.00300 1.08281 D31 -0.92368 -0.00006 -0.00546 0.00344 -0.00203 -0.92570 D32 -3.02434 -0.00006 -0.00332 -0.00163 -0.00493 -3.02927 D33 -0.77065 -0.00006 -0.00549 0.00307 -0.00243 -0.77308 D34 -0.55645 -0.00005 -0.00008 0.00130 0.00122 -0.55524 D35 0.76952 -0.00008 0.00323 -0.00238 0.00084 0.77036 D36 1.11507 -0.00005 -0.00241 -0.00092 -0.00331 1.11176 D37 -3.12244 0.00012 0.00105 0.00017 0.00122 -3.12122 D38 -0.98287 0.00006 -0.00402 0.00188 -0.00213 -0.98500 D39 -3.02481 -0.00001 -0.00357 0.00048 -0.00311 -3.02792 D40 -0.97913 0.00016 -0.00012 0.00157 0.00142 -0.97771 D41 1.16044 0.00010 -0.00519 0.00328 -0.00193 1.15850 D42 -0.94729 -0.00005 -0.00048 -0.00076 -0.00121 -0.94850 D43 1.09839 0.00012 0.00297 0.00034 0.00332 1.10171 D44 -3.04523 0.00006 -0.00210 0.00204 -0.00003 -3.04526 D45 -0.19287 -0.00024 -0.00936 -0.00046 -0.00983 -0.20270 D46 1.95896 -0.00011 -0.01325 0.00355 -0.00975 1.94921 D47 -2.30699 -0.00006 -0.01133 0.00322 -0.00811 -2.31510 D48 -2.31345 0.00002 -0.00640 -0.00077 -0.00715 -2.32060 D49 -0.16163 0.00015 -0.01029 0.00324 -0.00707 -0.16870 D50 1.85561 0.00021 -0.00836 0.00292 -0.00543 1.85018 D51 1.89208 -0.00004 -0.00841 -0.00093 -0.00930 1.88278 D52 -2.23928 0.00008 -0.01230 0.00308 -0.00922 -2.24850 D53 -0.22203 0.00014 -0.01037 0.00276 -0.00758 -0.22962 D54 -3.08495 0.00017 0.01072 -0.00489 0.00581 -3.07914 D55 1.10035 0.00016 0.01145 -0.00548 0.00595 1.10630 D56 -0.97975 0.00016 0.01108 -0.00489 0.00617 -0.97358 D57 -1.01848 -0.00019 0.00878 -0.00687 0.00189 -1.01659 D58 -3.11636 -0.00020 0.00951 -0.00746 0.00202 -3.11433 D59 1.08672 -0.00020 0.00914 -0.00688 0.00225 1.08897 D60 1.08501 -0.00001 0.00801 -0.00401 0.00404 1.08905 D61 -1.01287 -0.00002 0.00874 -0.00460 0.00418 -1.00869 D62 -3.09297 -0.00002 0.00837 -0.00401 0.00440 -3.08858 D63 1.27631 -0.00004 -0.00741 0.00313 -0.00425 1.27206 D64 -0.80430 -0.00002 -0.00668 0.00302 -0.00363 -0.80793 D65 -2.91358 -0.00003 -0.00672 0.00315 -0.00354 -2.91712 D66 -3.06942 0.00008 -0.00370 0.00008 -0.00364 -3.07306 D67 1.13316 0.00009 -0.00296 -0.00004 -0.00302 1.13014 D68 -0.97613 0.00008 -0.00301 0.00009 -0.00293 -0.97906 D69 -0.96412 0.00002 -0.00758 0.00654 -0.00105 -0.96517 D70 -3.04473 0.00004 -0.00685 0.00643 -0.00043 -3.04516 D71 1.12918 0.00003 -0.00689 0.00656 -0.00034 1.12883 D72 1.13029 -0.00021 -0.00233 -0.00804 -0.01036 1.11993 D73 -3.10217 -0.00010 -0.00190 -0.00686 -0.00874 -3.11091 D74 -0.98020 -0.00037 -0.00022 -0.00741 -0.00761 -0.98781 D75 -0.89255 -0.00001 -0.00560 -0.00395 -0.00954 -0.90209 D76 1.15818 0.00010 -0.00517 -0.00277 -0.00792 1.15026 D77 -3.00304 -0.00017 -0.00349 -0.00331 -0.00679 -3.00983 D78 -2.98518 -0.00013 -0.00300 -0.00779 -0.01080 -2.99598 D79 -0.93445 -0.00003 -0.00258 -0.00661 -0.00918 -0.94363 D80 1.18752 -0.00029 -0.00090 -0.00715 -0.00805 1.17947 D81 -0.30408 -0.00009 0.00323 0.00420 0.00747 -0.29661 D82 1.83012 0.00027 0.00977 0.00748 0.01723 1.84735 D83 -2.43124 0.00027 0.00630 0.00970 0.01600 -2.41524 D84 1.87219 -0.00030 0.00484 0.00000 0.00488 1.87707 D85 -2.27680 0.00006 0.01138 0.00328 0.01465 -2.26215 D86 -0.25497 0.00006 0.00791 0.00550 0.01342 -0.24156 D87 -2.32565 -0.00029 0.00257 0.00260 0.00526 -2.32039 D88 -0.19146 0.00007 0.00911 0.00588 0.01502 -0.17643 D89 1.83037 0.00007 0.00564 0.00810 0.01379 1.84416 D90 1.86194 0.00002 -0.00375 0.00308 -0.00067 1.86126 D91 -2.26878 -0.00019 -0.00761 -0.00024 -0.00786 -2.27664 D92 -0.24071 -0.00017 -0.00843 0.00014 -0.00830 -0.24902 D93 -2.35100 0.00027 -0.00678 0.00386 -0.00291 -2.35390 D94 -0.19853 0.00007 -0.01064 0.00053 -0.01009 -0.20862 D95 1.82954 0.00009 -0.01146 0.00092 -0.01054 1.81900 D96 -0.96987 -0.00008 0.00953 0.00184 0.01137 -0.95850 D97 -3.04828 -0.00013 0.01056 0.00009 0.01065 -3.03764 D98 1.12590 -0.00017 0.00949 0.00061 0.01009 1.13599 D99 -3.07985 0.00033 0.01368 0.00467 0.01836 -3.06149 D100 1.12493 0.00027 0.01471 0.00292 0.01763 1.14256 D101 -0.98408 0.00024 0.01364 0.00344 0.01708 -0.96700 D102 -3.01810 0.00021 0.00709 0.00335 0.01040 -3.00770 D103 -0.96507 0.00019 0.00875 0.00172 0.01046 -0.95461 D104 1.16874 0.00048 0.00732 0.00200 0.00926 1.17800 D105 -0.94016 0.00004 0.00583 0.00075 0.00657 -0.93359 D106 1.11287 0.00002 0.00749 -0.00088 0.00663 1.11950 D107 -3.03651 0.00030 0.00606 -0.00060 0.00544 -3.03107 D108 0.85195 0.00006 0.00494 -0.00041 0.00450 0.85645 D109 -1.28306 0.00005 0.00606 0.00339 0.00943 -1.27363 D110 2.96106 0.00023 0.00771 0.00370 0.01140 2.97246 D111 -1.21186 0.00016 0.00467 0.00284 0.00750 -1.20436 D112 2.93632 0.00015 0.00579 0.00663 0.01243 2.94874 D113 0.89725 0.00033 0.00744 0.00694 0.01439 0.91165 D114 2.98925 0.00006 0.00014 0.00261 0.00275 2.99199 D115 0.85424 0.00005 0.00127 0.00641 0.00767 0.86191 D116 -1.18483 0.00023 0.00291 0.00672 0.00964 -1.17518 D117 0.82696 0.00022 0.00544 0.00407 0.00947 0.83643 D118 -1.30600 0.00010 0.00837 0.00097 0.00934 -1.29667 D119 2.94270 0.00030 0.00874 0.00122 0.00992 2.95262 D120 -1.24669 0.00012 0.00851 0.00400 0.01252 -1.23417 D121 2.90353 -0.00001 0.01145 0.00089 0.01239 2.91592 D122 0.86905 0.00020 0.01182 0.00115 0.01297 0.88202 D123 2.95394 0.00016 0.00629 0.00502 0.01126 2.96520 D124 0.82097 0.00004 0.00923 0.00191 0.01113 0.83210 D125 -1.21351 0.00024 0.00959 0.00216 0.01171 -1.20180 D126 0.86712 0.00006 -0.01010 0.00052 -0.00957 0.85755 D127 -1.24775 -0.00014 -0.01246 -0.00508 -0.01755 -1.26530 D128 2.99372 -0.00019 -0.01189 -0.00451 -0.01639 2.97733 D129 -1.19030 -0.00002 -0.00922 -0.00277 -0.01197 -1.20228 D130 2.97801 -0.00022 -0.01158 -0.00837 -0.01995 2.95806 D131 0.93630 -0.00027 -0.01101 -0.00780 -0.01880 0.91750 D132 3.00983 -0.00002 -0.01108 -0.00140 -0.01249 2.99734 D133 0.89496 -0.00021 -0.01344 -0.00700 -0.02047 0.87449 D134 -1.14675 -0.00026 -0.01287 -0.00644 -0.01931 -1.16606 Item Value Threshold Converged? Maximum Force 0.001255 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.033007 0.001800 NO RMS Displacement 0.007349 0.001200 NO Predicted change in Energy=-7.622813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.232734 0.320869 18.702042 2 16 0 3.868158 1.631924 20.002292 3 16 0 3.661404 -1.354286 18.501934 4 16 0 2.359890 0.363955 20.934285 5 16 0 1.783709 -0.807421 19.420689 6 7 0 6.639094 2.090457 18.152530 7 7 0 6.519606 -0.497394 16.909658 8 8 0 6.418947 -0.264813 19.748328 9 7 0 4.374430 1.353904 16.617851 10 6 0 5.833705 3.159612 17.501006 11 1 0 5.112131 3.519676 18.255408 12 1 0 6.486875 4.006954 17.210240 13 6 0 5.094808 2.619833 16.280634 14 1 0 5.787207 2.439780 15.445686 15 1 0 4.376858 3.377161 15.922951 16 6 0 6.648411 -1.972488 17.020858 17 1 0 5.683753 -2.433328 16.761318 18 1 0 6.909135 -2.234628 18.056597 19 1 0 7.430316 -2.341427 16.329546 20 6 0 2.918920 1.644706 16.690629 21 1 0 2.751599 2.463857 17.403768 22 1 0 2.379505 0.753898 17.041124 23 1 0 2.549213 1.941594 15.690078 24 6 0 7.855236 0.117050 17.169081 25 1 0 8.219638 -0.300324 18.120350 26 1 0 8.565660 -0.165332 16.366627 27 6 0 7.761976 1.639913 17.254676 28 1 0 7.623664 2.081789 16.258129 29 1 0 8.716728 2.036875 17.636108 30 6 0 4.582942 0.322797 15.567150 31 1 0 3.916076 -0.519234 15.813967 32 1 0 4.294367 0.717441 14.572005 33 6 0 6.033696 -0.144016 15.537565 34 1 0 6.689315 0.629845 15.114405 35 1 0 6.126110 -1.019872 14.874132 36 6 0 7.226425 2.637267 19.405679 37 1 0 7.848993 3.521575 19.172352 38 1 0 7.844634 1.859326 19.875090 39 1 0 6.417432 2.920309 20.094034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.295993 0.000000 3 S 2.305486 3.348323 0.000000 4 S 3.638407 2.179732 3.250019 0.000000 5 S 3.699361 3.260919 2.160767 1.998769 0.000000 6 N 2.326209 3.363028 4.566724 5.388001 5.794885 7 N 2.353345 4.596580 3.382148 5.851733 5.369368 8 O 1.686665 3.188830 3.216286 4.275253 4.678376 9 N 2.479455 3.433372 3.375273 4.865180 4.386236 10 C 3.140400 3.528972 5.108427 5.627655 5.985400 11 H 3.232088 2.857041 5.091256 4.970895 5.582118 12 H 4.169600 4.504887 6.196342 6.646199 7.084072 13 C 3.341778 4.041210 4.773096 5.850234 5.706961 14 H 3.924420 5.009794 5.315508 6.795607 6.509452 15 H 4.218624 4.466056 5.435956 6.185552 6.038984 16 C 3.176478 5.441557 3.390866 6.258218 5.548144 17 H 3.399328 5.506956 2.878189 6.023829 4.992612 18 H 3.123697 5.289942 3.394272 5.977404 5.492509 19 H 4.188786 6.478082 4.460764 7.364234 6.617591 20 C 3.339470 3.445044 3.581349 4.467825 3.841206 21 H 3.526180 2.948075 4.075774 4.126449 3.963085 22 H 3.329726 3.428634 2.867345 3.912690 2.907752 23 H 4.347409 4.520033 4.472843 5.479644 4.696865 24 C 3.044508 5.120422 4.639995 6.666075 6.541241 25 H 3.105775 5.119635 4.694032 6.534229 6.585531 26 H 4.098652 6.206022 5.479495 7.723680 7.465550 27 C 3.198720 4.765635 5.228343 6.659589 6.813276 28 H 3.845790 5.322121 5.704453 7.247394 7.242541 29 H 4.027295 5.410309 6.148652 7.354321 7.703344 30 C 3.201528 4.679232 3.503540 5.809457 4.895188 31 H 3.283343 4.708699 2.826187 5.423965 4.199820 32 H 4.253823 5.523219 4.487431 6.659262 5.669070 33 C 3.297207 5.270418 3.984973 6.548243 5.794925 34 H 3.884358 5.731887 4.957859 7.258487 6.683920 35 H 4.153144 6.199064 4.398586 7.268071 6.290689 36 C 3.136177 3.555928 5.427580 5.584600 6.441216 37 H 4.160591 4.484042 6.462150 6.573068 7.455840 38 H 3.250370 3.985003 5.450896 5.782771 6.637230 39 H 3.177772 2.857823 5.329412 4.868739 5.985044 6 7 8 9 10 6 N 0.000000 7 N 2.873322 0.000000 8 O 2.853477 2.849960 0.000000 9 N 2.833099 2.848549 4.074331 0.000000 10 C 1.488700 3.767472 4.137590 2.483954 0.000000 11 H 2.094007 4.464177 4.273047 2.813603 1.104282 12 H 2.141038 4.514485 4.969356 3.442677 1.108677 13 C 2.483758 3.484656 4.701003 1.495071 1.525332 14 H 2.859150 3.362531 5.121195 2.132847 2.178223 15 H 3.427002 4.536202 5.662827 2.139267 2.158701 16 C 4.217617 1.484877 3.226128 4.049479 5.218500 17 H 4.828331 2.113882 3.763668 4.009742 5.643634 18 H 4.334568 2.117825 2.642425 4.623016 5.528386 19 H 4.857046 2.136910 4.125925 4.803856 5.846616 20 C 4.021882 4.195414 5.024537 1.486059 3.383434 21 H 3.976517 4.817782 5.137319 2.117367 3.161156 22 H 4.600620 4.327060 4.968281 2.125769 4.234436 23 H 4.776291 4.816644 6.025982 2.130155 3.943465 24 C 2.518037 1.492900 2.976786 3.734926 3.667962 25 H 2.866181 2.096359 2.427768 4.447426 4.248226 26 H 3.462613 2.142775 4.006765 4.465153 4.450353 27 C 1.506650 2.496118 3.413210 3.458730 2.467466 28 H 2.134997 2.880212 4.374857 3.349140 2.431131 29 H 2.141525 3.431849 3.878019 4.512078 3.096871 30 C 3.746541 2.495137 4.604177 1.486819 3.654001 31 H 4.437814 2.824781 4.669935 2.089250 4.478539 32 H 4.494783 3.448497 5.680931 2.144057 4.112518 33 C 3.492480 1.497874 4.230075 2.482729 3.848253 34 H 3.371367 2.126594 4.727235 2.853647 3.581571 35 H 4.548097 2.138034 4.941017 3.426915 4.945104 36 C 1.488066 4.068883 3.031748 4.189616 2.416670 37 H 2.133539 4.799912 4.088216 4.826681 2.643066 38 H 2.115174 4.012930 2.561370 4.786164 3.372069 39 H 2.123023 4.672406 3.203828 4.325659 2.668670 11 12 13 14 15 11 H 0.000000 12 H 1.794363 0.000000 13 C 2.170195 2.173965 0.000000 14 H 3.084872 2.461549 1.099533 0.000000 15 H 2.449753 2.550672 1.103148 1.759417 0.000000 16 C 5.835078 5.984621 4.904185 4.763501 5.914735 17 H 6.164196 6.505673 5.110025 5.048641 6.014368 18 H 6.031646 6.312841 5.478286 5.470435 6.515907 19 H 6.590558 6.478245 5.483712 5.132344 6.495474 20 C 3.282410 4.310512 2.419392 3.226313 2.390881 21 H 2.722527 4.046096 2.603150 3.612420 2.380842 22 H 4.073236 5.242277 3.381262 4.123112 3.481557 23 H 3.954719 4.699127 2.699781 3.285198 2.335673 24 C 4.503620 4.123768 3.830565 3.555546 4.927502 25 H 4.926179 4.731111 4.655796 4.536377 5.754947 26 H 5.391997 4.737193 4.450994 3.918487 5.503832 27 C 3.399507 2.689003 3.003795 2.794985 4.031196 28 H 3.516311 2.430035 2.585558 2.039803 3.511706 29 H 3.946562 3.005798 3.910940 3.679996 4.854456 30 C 4.210321 4.460686 2.459155 2.438570 3.081915 31 H 4.868673 5.389339 3.385400 3.520302 3.925059 32 H 4.699863 4.752712 2.679406 2.440971 2.984287 33 C 4.653879 4.498196 3.012063 2.597152 3.910539 34 H 4.550223 3.979746 2.804032 2.049247 3.680890 35 H 5.750537 5.554866 4.035999 3.522885 4.847040 36 C 2.563593 2.691269 3.782856 4.218043 4.560359 37 H 2.886382 2.437383 4.093984 4.394232 4.757644 38 H 3.584230 3.682015 4.589120 4.918287 5.472540 39 H 2.333152 3.082513 4.047424 4.715424 4.665896 16 17 18 19 20 16 C 0.000000 17 H 1.100136 0.000000 18 H 1.099750 1.794098 0.000000 19 H 1.106979 1.801487 1.807135 0.000000 20 C 5.205981 4.927439 5.730350 6.030948 0.000000 21 H 5.917172 5.743927 6.307698 6.792283 1.098896 22 H 5.065288 4.599430 5.520871 5.966412 1.098797 23 H 5.821893 5.487517 6.484609 6.525209 1.107216 24 C 2.417554 3.374320 2.685736 2.632392 5.189399 25 H 2.544361 3.581534 2.337309 2.827739 5.824505 26 H 2.714714 3.688492 3.143574 2.454745 5.938593 27 C 3.787366 4.599316 4.047528 4.100846 4.875793 28 H 4.239108 4.939913 4.730380 4.428016 4.744757 29 H 4.553181 5.472377 4.657246 4.746734 5.887470 30 C 3.412882 3.199070 4.260157 3.973271 2.403875 31 H 3.321775 2.772348 4.114653 3.992004 2.538797 32 H 4.332911 4.080543 5.262518 4.720148 2.690770 33 C 2.433381 2.619348 3.388595 2.721470 3.772388 34 H 3.226201 3.620291 4.112179 3.294558 4.210736 35 H 2.405973 2.398960 3.495260 2.359172 4.548154 36 C 5.222194 5.923125 5.065180 5.855899 5.187608 37 H 6.021217 6.779544 5.938191 6.529290 5.829854 38 H 4.925483 5.726417 4.576301 5.512609 5.869370 39 H 5.782493 6.348757 5.564737 6.548524 5.044791 21 22 23 24 25 21 H 0.000000 22 H 1.787156 0.000000 23 H 1.802901 1.806861 0.000000 24 C 5.622250 5.514125 5.802611 0.000000 25 H 6.168763 6.031854 6.564003 1.100865 0.000000 26 H 6.464642 6.290345 6.410498 1.108320 1.792623 27 C 5.079861 5.459086 5.450860 1.528116 2.173331 28 H 5.019511 5.466039 5.108071 2.177994 3.081804 29 H 5.984903 6.493106 6.467948 2.155460 2.438050 30 C 3.363201 2.685811 2.602243 3.649168 4.486945 31 H 3.575235 2.342612 2.817683 4.214045 4.887533 32 H 3.667286 3.124832 2.407115 4.448040 5.388353 33 C 4.588668 4.052166 4.063822 2.459270 3.387264 34 H 4.910233 4.722509 4.380928 2.417442 3.498973 35 H 5.470169 4.677517 4.714896 3.090188 3.929191 36 C 4.905282 5.712340 6.013814 3.427720 3.356782 37 H 5.498189 6.489797 6.535307 3.950180 3.981331 38 H 5.693144 6.254675 6.750005 3.218403 2.807815 39 H 4.569925 5.506219 5.942712 4.298941 4.185195 26 27 28 29 30 26 H 0.000000 27 C 2.166437 0.000000 28 H 2.438992 1.098859 0.000000 29 H 2.546393 1.102098 1.759441 0.000000 30 C 4.091391 3.832597 3.580153 4.930197 0.000000 31 H 4.695670 4.639882 4.550694 5.735865 1.102109 32 H 4.716344 4.480177 3.973497 5.539576 1.108753 33 C 2.664327 3.019574 2.828678 4.044604 1.524296 34 H 2.391869 2.598385 2.071052 3.528331 2.176250 35 H 2.984826 3.926513 3.711929 4.866571 2.159723 36 C 4.345566 2.430708 3.220780 2.390158 5.203756 37 H 4.688175 2.688066 3.258290 2.305937 5.822091 38 H 4.114417 2.630882 3.630527 2.409380 5.617642 39 H 5.294301 3.392516 4.107588 3.479744 5.532188 31 32 33 34 35 31 H 0.000000 32 H 1.793025 0.000000 33 C 2.168295 2.167874 0.000000 34 H 3.082308 2.457162 1.098981 0.000000 35 H 2.453198 2.542600 1.102637 1.759686 0.000000 36 C 5.815695 5.970519 4.911257 4.767941 5.926236 37 H 6.563133 6.454589 5.472068 5.116042 6.485966 38 H 6.130565 6.483132 5.109500 5.050792 6.021020 39 H 6.033756 6.312910 5.504430 5.487882 6.546547 36 37 38 39 36 C 0.000000 37 H 1.106360 0.000000 38 H 1.098963 1.804697 0.000000 39 H 1.099280 1.805654 1.791794 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 0.013302 0.116036 -0.568703 2 16 0 1.554905 1.683773 0.092538 3 16 0 1.530087 -1.617284 -0.467529 4 16 0 3.553166 0.922586 -0.330284 5 16 0 3.439964 -0.968406 0.307221 6 7 0 -1.798738 1.481939 -0.056777 7 7 0 -1.837354 -1.337054 -0.611544 8 8 0 -0.254749 0.415978 -2.206696 9 7 0 -0.645128 -0.343550 1.777133 10 6 0 -1.725510 1.857930 1.381797 11 1 0 -0.803916 2.452774 1.509324 12 1 0 -2.591848 2.493269 1.655599 13 6 0 -1.679172 0.617853 2.268758 14 1 0 -2.658846 0.119992 2.305437 15 1 0 -1.451014 0.917793 3.305539 16 6 0 -1.571603 -2.455362 -1.551557 17 1 0 -0.834147 -3.133331 -1.096788 18 1 0 -1.162619 -2.049560 -2.488310 19 1 0 -2.505826 -3.012422 -1.757263 20 6 0 0.514178 -0.304887 2.706050 21 1 0 0.867349 0.731761 2.796625 22 1 0 1.329977 -0.923722 2.307466 23 1 0 0.205512 -0.680673 3.700755 24 6 0 -2.908006 -0.473220 -1.191408 25 1 0 -2.596661 -0.223860 -2.217462 26 1 0 -3.863089 -1.033375 -1.240558 27 6 0 -3.105172 0.799364 -0.368733 28 1 0 -3.629765 0.581829 0.571996 29 1 0 -3.754643 1.491536 -0.928827 30 6 0 -1.171525 -1.733962 1.760132 31 1 0 -0.319186 -2.391685 1.524412 32 1 0 -1.563561 -2.013823 2.758791 33 6 0 -2.266461 -1.892707 0.711612 34 1 0 -3.191647 -1.390507 1.027186 35 1 0 -2.519838 -2.960150 0.601289 36 6 0 -1.705719 2.721132 -0.875365 37 1 0 -2.523633 3.413530 -0.600349 38 1 0 -1.787652 2.450241 -1.937262 39 1 0 -0.733115 3.202150 -0.699073 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4180727 0.2410261 0.2245096 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2431.2567355182 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53321 LenP2D= 107290. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 4.98D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000699 -0.000418 -0.000891 Ang= 0.14 deg. ExpMin= 3.30D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 18495867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 892. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2384 1266. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 892. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 690 483. Error on total polarization charges = 0.02089 SCF Done: E(RMN15L) = -2255.48953043 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0239 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53321 LenP2D= 107290. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000668225 -0.000273113 0.000171701 2 16 -0.000183812 -0.000324671 0.000263553 3 16 0.000349708 0.000287803 0.000088482 4 16 0.000445208 0.000540684 0.000133472 5 16 -0.000423927 -0.000367517 -0.000283926 6 7 0.000997691 -0.000143925 -0.000249346 7 7 0.000102065 0.000293860 -0.000257398 8 8 0.000090441 0.000022015 0.000114881 9 7 0.000014119 0.000196862 -0.000205362 10 6 0.000073744 0.000653002 0.000342400 11 1 0.000019745 -0.000193273 -0.000096136 12 1 -0.000183960 -0.000122273 0.000142078 13 6 -0.000184729 -0.000405038 -0.000231281 14 1 -0.000154656 0.000109810 0.000267987 15 1 0.000271158 0.000140179 0.000012217 16 6 -0.000036399 -0.000115320 0.000156925 17 1 -0.000047921 -0.000016700 -0.000090459 18 1 -0.000008126 0.000051671 0.000045811 19 1 0.000103714 0.000006307 -0.000032546 20 6 -0.000149743 -0.000098000 0.000277233 21 1 0.000035189 0.000076674 0.000002052 22 1 0.000019408 0.000024448 -0.000050982 23 1 -0.000015326 0.000059063 -0.000042953 24 6 -0.000194139 0.000049039 -0.000108062 25 1 -0.000036853 -0.000038037 0.000081804 26 1 0.000059932 -0.000027028 0.000100497 27 6 -0.000605126 -0.000069751 0.000006013 28 1 -0.000052100 0.000113052 -0.000028457 29 1 0.000188674 0.000026910 -0.000073249 30 6 -0.000199238 0.000040285 0.000201001 31 1 0.000034669 -0.000202710 -0.000303915 32 1 0.000032390 0.000148427 -0.000011991 33 6 0.000495660 -0.000476685 0.000098778 34 1 0.000088195 0.000034304 -0.000309625 35 1 -0.000102654 -0.000104845 0.000051264 36 6 -0.000181479 0.000165457 -0.000245319 37 1 0.000057394 -0.000006721 0.000021566 38 1 -0.000004043 -0.000106764 0.000021375 39 1 -0.000046645 0.000052518 0.000019919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000997691 RMS 0.000226973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000462431 RMS 0.000103153 Search for a local minimum. Step number 21 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 DE= -1.01D-04 DEPred=-7.62D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.0454D+00 3.1173D-01 Trust test= 1.32D+00 RLast= 1.04D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 ITU= 0 Eigenvalues --- 0.00384 0.00507 0.00667 0.00723 0.00819 Eigenvalues --- 0.00898 0.01080 0.01353 0.01507 0.01989 Eigenvalues --- 0.02252 0.02508 0.02737 0.03214 0.03370 Eigenvalues --- 0.03652 0.04204 0.04585 0.05053 0.05265 Eigenvalues --- 0.05572 0.05620 0.05791 0.05850 0.05964 Eigenvalues --- 0.06017 0.06094 0.06198 0.06273 0.06364 Eigenvalues --- 0.06488 0.06741 0.07018 0.07135 0.07204 Eigenvalues --- 0.07536 0.07597 0.07898 0.08319 0.08508 Eigenvalues --- 0.08735 0.08904 0.09077 0.09280 0.09391 Eigenvalues --- 0.09649 0.09709 0.09896 0.10075 0.10578 Eigenvalues --- 0.11170 0.11607 0.12237 0.12933 0.14329 Eigenvalues --- 0.15006 0.15779 0.15910 0.15982 0.15994 Eigenvalues --- 0.16007 0.16024 0.16097 0.16108 0.16204 Eigenvalues --- 0.16389 0.16858 0.17076 0.18163 0.18406 Eigenvalues --- 0.20036 0.20885 0.22025 0.23314 0.24452 Eigenvalues --- 0.31388 0.31829 0.32746 0.33775 0.35367 Eigenvalues --- 0.36267 0.37460 0.37924 0.38515 0.39426 Eigenvalues --- 0.43912 0.46999 0.49156 0.50290 0.52098 Eigenvalues --- 0.52284 0.53015 0.53171 0.53266 0.53372 Eigenvalues --- 0.53578 0.53606 0.53807 0.53929 0.54008 Eigenvalues --- 0.54357 0.54744 0.54896 0.55082 0.55132 Eigenvalues --- 0.55257 0.55497 0.55634 0.55815 0.55958 Eigenvalues --- 0.69345 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 RFO step: Lambda=-4.67924254D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22224 0.17121 -0.34738 -0.13581 0.08974 Iteration 1 RMS(Cart)= 0.00405963 RMS(Int)= 0.00002151 Iteration 2 RMS(Cart)= 0.00001332 RMS(Int)= 0.00001938 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33880 -0.00001 0.00002 0.00046 0.00048 4.33928 R2 4.35674 -0.00026 0.00038 -0.00129 -0.00091 4.35583 R3 4.39590 0.00032 0.00210 0.00155 0.00363 4.39953 R4 4.44718 0.00027 -0.00171 0.00233 0.00064 4.44782 R5 3.18733 0.00013 -0.00013 0.00019 0.00006 3.18740 R6 4.11910 -0.00037 -0.00285 -0.00084 -0.00369 4.11541 R7 4.08326 0.00016 -0.00038 0.00061 0.00023 4.08348 R8 3.77713 0.00046 -0.00106 0.00130 0.00024 3.77737 R9 2.81323 0.00004 0.00104 -0.00018 0.00088 2.81412 R10 2.84716 -0.00027 0.00021 -0.00122 -0.00100 2.84616 R11 2.81204 -0.00018 0.00019 -0.00075 -0.00055 2.81149 R12 2.80601 0.00008 -0.00032 0.00049 0.00017 2.80618 R13 2.82117 -0.00019 -0.00055 0.00043 -0.00013 2.82104 R14 2.83057 0.00000 -0.00219 0.00226 0.00006 2.83063 R15 2.82527 -0.00002 -0.00242 0.00092 -0.00148 2.82380 R16 2.80825 0.00013 0.00011 0.00027 0.00038 2.80863 R17 2.80968 0.00032 -0.00163 0.00162 -0.00002 2.80966 R18 2.08679 -0.00014 -0.00082 0.00060 -0.00023 2.08656 R19 2.09510 -0.00024 -0.00217 0.00101 -0.00115 2.09394 R20 2.88246 0.00018 0.00124 -0.00009 0.00117 2.88363 R21 2.07782 -0.00032 -0.00101 0.00072 -0.00029 2.07753 R22 2.08465 -0.00008 -0.00156 0.00105 -0.00050 2.08414 R23 2.07896 0.00007 -0.00099 0.00086 -0.00012 2.07883 R24 2.07823 0.00003 -0.00044 0.00067 0.00024 2.07846 R25 2.09189 0.00009 -0.00072 0.00083 0.00011 2.09200 R26 2.07661 0.00005 -0.00165 0.00119 -0.00046 2.07615 R27 2.07643 -0.00005 -0.00080 0.00068 -0.00012 2.07631 R28 2.09234 0.00006 -0.00041 0.00072 0.00031 2.09265 R29 2.08033 0.00007 -0.00065 0.00087 0.00021 2.08055 R30 2.09442 -0.00003 -0.00128 0.00089 -0.00040 2.09403 R31 2.88772 0.00005 -0.00199 0.00118 -0.00081 2.88691 R32 2.07654 0.00008 -0.00113 0.00088 -0.00025 2.07629 R33 2.08266 0.00015 -0.00092 0.00105 0.00013 2.08279 R34 2.08268 0.00006 -0.00190 0.00126 -0.00064 2.08205 R35 2.09524 0.00006 -0.00040 0.00063 0.00023 2.09547 R36 2.88050 0.00033 -0.00028 0.00137 0.00105 2.88155 R37 2.07677 0.00020 -0.00040 0.00083 0.00043 2.07720 R38 2.08368 0.00004 -0.00164 0.00120 -0.00044 2.08324 R39 2.09072 0.00002 -0.00055 0.00071 0.00017 2.09088 R40 2.07674 0.00008 -0.00085 0.00093 0.00008 2.07682 R41 2.07734 0.00006 -0.00092 0.00090 -0.00002 2.07732 A1 1.62981 -0.00012 -0.00134 0.00066 -0.00068 1.62913 A2 1.62954 0.00013 0.00172 -0.00027 0.00144 1.63098 A3 2.83999 0.00011 0.00136 -0.00037 0.00098 2.84097 A4 1.83897 -0.00007 -0.00126 0.00047 -0.00080 1.83817 A5 2.80620 0.00004 -0.00201 0.00195 -0.00008 2.80613 A6 1.62477 0.00009 0.00048 -0.00020 0.00031 1.62508 A7 1.85550 0.00001 0.00059 -0.00052 0.00008 1.85558 A8 1.32223 -0.00006 -0.00105 0.00032 -0.00077 1.32147 A9 1.55630 -0.00004 0.00153 -0.00184 -0.00029 1.55601 A10 1.53794 -0.00002 0.00037 -0.00031 0.00005 1.53799 A11 1.89781 0.00012 0.00083 -0.00018 0.00065 1.89847 A12 1.95139 0.00026 0.00025 0.00037 0.00062 1.95201 A13 1.78912 0.00010 -0.00069 0.00133 0.00064 1.78976 A14 1.79241 -0.00031 -0.00002 -0.00076 -0.00077 1.79164 A15 1.89932 0.00002 -0.00282 0.00125 -0.00159 1.89773 A16 1.94321 -0.00000 0.00083 -0.00022 0.00058 1.94379 A17 1.89571 -0.00004 -0.00009 -0.00022 -0.00026 1.89544 A18 1.93602 0.00004 -0.00046 0.00105 0.00063 1.93664 A19 1.89461 -0.00011 -0.00008 -0.00044 -0.00053 1.89408 A20 1.89397 0.00009 0.00262 -0.00147 0.00114 1.89511 A21 1.91326 -0.00012 -0.00015 -0.00041 -0.00056 1.91270 A22 1.78622 -0.00006 0.00170 -0.00147 0.00020 1.78642 A23 2.02445 0.00023 0.00048 0.00070 0.00119 2.02565 A24 1.89468 0.00008 0.00036 -0.00153 -0.00114 1.89354 A25 1.90827 -0.00002 -0.00024 0.00038 0.00012 1.90839 A26 1.93083 -0.00012 -0.00203 0.00208 0.00003 1.93086 A27 1.89366 -0.00012 0.00042 -0.00002 0.00040 1.89406 A28 1.93933 0.00011 -0.00320 0.00263 -0.00059 1.93873 A29 1.88354 0.00015 -0.00023 0.00190 0.00167 1.88521 A30 1.86366 0.00002 0.00011 -0.00059 -0.00048 1.86318 A31 1.92298 0.00003 -0.00012 0.00078 0.00064 1.92362 A32 1.93700 -0.00009 -0.00216 -0.00097 -0.00312 1.93388 A33 1.89118 0.00000 0.00221 -0.00038 0.00184 1.89302 A34 1.92349 0.00004 0.00140 -0.00056 0.00081 1.92430 A35 1.92413 0.00001 -0.00125 0.00165 0.00040 1.92453 A36 1.93113 0.00014 0.00130 -0.00114 0.00013 1.93127 A37 1.91351 0.00001 0.00028 -0.00030 -0.00001 1.91349 A38 1.91861 0.00013 0.00087 0.00163 0.00248 1.92109 A39 1.93954 -0.00010 -0.00391 0.00159 -0.00231 1.93723 A40 1.90894 -0.00018 0.00227 -0.00200 0.00026 1.90920 A41 1.85047 -0.00000 -0.00084 0.00031 -0.00052 1.84995 A42 1.89907 0.00000 -0.00041 0.00075 0.00034 1.89940 A43 1.90486 -0.00008 0.00090 -0.00079 0.00011 1.90497 A44 1.92367 -0.00004 0.00048 -0.00066 -0.00018 1.92349 A45 1.90733 0.00006 -0.00063 0.00054 -0.00009 1.90724 A46 1.90966 0.00002 0.00022 -0.00009 0.00014 1.90980 A47 1.91905 0.00004 -0.00057 0.00027 -0.00031 1.91874 A48 1.90370 -0.00006 -0.00162 0.00077 -0.00086 1.90284 A49 1.91537 0.00002 0.00086 -0.00025 0.00061 1.91598 A50 1.91268 -0.00000 -0.00041 0.00005 -0.00036 1.91231 A51 1.89925 0.00005 0.00037 0.00008 0.00045 1.89970 A52 1.91317 -0.00002 0.00054 -0.00059 -0.00005 1.91312 A53 1.91954 0.00000 0.00026 -0.00004 0.00021 1.91975 A54 1.86529 0.00003 -0.00023 -0.00066 -0.00086 1.86443 A55 1.92068 -0.00007 0.00056 -0.00041 0.00020 1.92088 A56 1.94475 0.00008 -0.00051 0.00098 0.00037 1.94512 A57 1.89322 -0.00001 0.00062 -0.00049 0.00011 1.89333 A58 1.92797 -0.00007 -0.00045 -0.00037 -0.00081 1.92716 A59 1.91090 0.00004 0.00004 0.00087 0.00094 1.91184 A60 1.95721 0.00001 -0.00145 0.00015 -0.00137 1.95585 A61 1.90327 0.00000 0.00106 -0.00050 0.00062 1.90389 A62 1.90889 -0.00000 0.00239 -0.00186 0.00056 1.90945 A63 1.93652 0.00008 0.00035 0.00099 0.00140 1.93791 A64 1.90230 -0.00006 -0.00187 0.00110 -0.00074 1.90156 A65 1.85258 -0.00003 -0.00046 0.00008 -0.00042 1.85216 A66 1.86161 0.00015 0.00035 0.00140 0.00179 1.86340 A67 1.92936 -0.00000 0.00009 -0.00088 -0.00077 1.92859 A68 1.93861 -0.00000 -0.00180 0.00232 0.00044 1.93904 A69 1.89174 -0.00002 0.00027 -0.00025 -0.00000 1.89174 A70 1.92437 -0.00015 -0.00013 -0.00087 -0.00096 1.92341 A71 1.91696 0.00002 0.00123 -0.00169 -0.00046 1.91650 A72 1.94252 -0.00006 0.00391 -0.00232 0.00159 1.94411 A73 1.90214 0.00003 -0.00237 0.00306 0.00063 1.90277 A74 1.91407 0.00009 -0.00189 0.00127 -0.00062 1.91345 A75 1.93865 -0.00002 0.00369 -0.00253 0.00113 1.93978 A76 1.91209 -0.00000 -0.00393 0.00132 -0.00256 1.90954 A77 1.85216 -0.00003 0.00038 -0.00067 -0.00028 1.85188 A78 1.91581 0.00007 0.00006 0.00052 0.00058 1.91640 A79 1.89823 -0.00009 0.00055 -0.00089 -0.00034 1.89790 A80 1.90867 -0.00001 0.00036 -0.00035 0.00002 1.90868 A81 1.91701 0.00001 -0.00047 0.00033 -0.00014 1.91687 A82 1.91812 -0.00002 -0.00022 0.00025 0.00003 1.91815 A83 1.90581 0.00003 -0.00028 0.00012 -0.00016 1.90565 D1 0.38513 -0.00003 0.00192 -0.00231 -0.00037 0.38476 D2 -3.07068 0.00001 -0.00009 -0.00008 -0.00017 -3.07085 D3 2.33694 0.00003 0.00092 -0.00125 -0.00032 2.33662 D4 -1.49878 0.00000 0.00191 -0.00204 -0.00013 -1.49891 D5 0.08225 0.00010 -0.00135 0.00177 0.00043 0.08269 D6 -1.84419 -0.00000 -0.00047 -0.00158 -0.00205 -1.84623 D7 -2.77955 -0.00001 -0.00246 0.00199 -0.00047 -2.78003 D8 1.95131 -0.00002 -0.00302 0.00240 -0.00062 1.95069 D9 -1.00978 0.00003 0.00076 0.00178 0.00253 -1.00725 D10 3.13423 -0.00003 0.00270 -0.00025 0.00245 3.13668 D11 1.04978 -0.00011 -0.00098 0.00183 0.00086 1.05065 D12 0.91670 0.00009 -0.00060 0.00528 0.00468 0.92138 D13 -1.22247 0.00003 0.00134 0.00325 0.00460 -1.21788 D14 2.97627 -0.00006 -0.00233 0.00533 0.00301 2.97927 D15 1.89424 0.00012 0.00194 0.00127 0.00322 1.89746 D16 -0.24493 0.00006 0.00388 -0.00076 0.00314 -0.24179 D17 -2.32938 -0.00003 0.00021 0.00133 0.00155 -2.32783 D18 -2.84837 0.00011 0.00195 0.00141 0.00335 -2.84502 D19 1.29564 0.00005 0.00388 -0.00062 0.00327 1.29891 D20 -0.78880 -0.00004 0.00021 0.00147 0.00168 -0.78712 D21 -2.72394 -0.00003 -0.00140 -0.00134 -0.00274 -2.72668 D22 1.55073 -0.00004 -0.00260 0.00130 -0.00131 1.54942 D23 -0.55283 0.00003 -0.00151 -0.00064 -0.00213 -0.55497 D24 -0.77142 0.00001 -0.00266 -0.00017 -0.00283 -0.77426 D25 -2.77994 -0.00000 -0.00386 0.00247 -0.00140 -2.78134 D26 1.39968 0.00006 -0.00277 0.00054 -0.00222 1.39746 D27 2.64698 -0.00002 -0.00054 -0.00253 -0.00304 2.64394 D28 0.63847 -0.00003 -0.00173 0.00011 -0.00162 0.63685 D29 -1.46509 0.00003 -0.00065 -0.00182 -0.00244 -1.46753 D30 1.08281 0.00002 -0.00206 -0.00070 -0.00275 1.08006 D31 -0.92570 0.00000 -0.00325 0.00194 -0.00133 -0.92703 D32 -3.02927 0.00007 -0.00217 0.00001 -0.00214 -3.03141 D33 -0.77308 -0.00000 -0.00189 0.00217 0.00027 -0.77281 D34 -0.55524 0.00005 0.00057 -0.00025 0.00032 -0.55492 D35 0.77036 -0.00012 0.00046 -0.00094 -0.00049 0.76987 D36 1.11176 -0.00013 -0.00333 -0.00291 -0.00624 1.10552 D37 -3.12122 -0.00010 -0.00069 -0.00329 -0.00399 -3.12520 D38 -0.98500 -0.00013 -0.00384 -0.00132 -0.00515 -0.99015 D39 -3.02792 -0.00009 -0.00453 -0.00166 -0.00618 -3.03410 D40 -0.97771 -0.00007 -0.00189 -0.00203 -0.00393 -0.98163 D41 1.15850 -0.00010 -0.00503 -0.00006 -0.00509 1.15342 D42 -0.94850 -0.00003 -0.00166 -0.00310 -0.00474 -0.95324 D43 1.10171 -0.00000 0.00098 -0.00348 -0.00248 1.09923 D44 -3.04526 -0.00004 -0.00217 -0.00151 -0.00365 -3.04891 D45 -0.20270 -0.00005 -0.00524 0.00096 -0.00429 -0.20698 D46 1.94921 0.00005 -0.00493 0.00197 -0.00299 1.94622 D47 -2.31510 0.00002 -0.00359 0.00075 -0.00284 -2.31794 D48 -2.32060 -0.00010 -0.00189 -0.00120 -0.00309 -2.32369 D49 -0.16870 0.00001 -0.00158 -0.00020 -0.00180 -0.17049 D50 1.85018 -0.00003 -0.00024 -0.00142 -0.00165 1.84854 D51 1.88278 -0.00004 -0.00318 -0.00038 -0.00353 1.87925 D52 -2.24850 0.00006 -0.00287 0.00063 -0.00224 -2.25074 D53 -0.22962 0.00003 -0.00153 -0.00059 -0.00209 -0.23171 D54 -3.07914 -0.00001 0.00422 -0.00493 -0.00073 -3.07987 D55 1.10630 -0.00001 0.00441 -0.00510 -0.00070 1.10560 D56 -0.97358 0.00002 0.00421 -0.00451 -0.00032 -0.97390 D57 -1.01659 -0.00007 0.00076 -0.00381 -0.00307 -1.01966 D58 -3.11433 -0.00007 0.00095 -0.00398 -0.00304 -3.11737 D59 1.08897 -0.00005 0.00075 -0.00339 -0.00266 1.08631 D60 1.08905 -0.00003 0.00167 -0.00366 -0.00195 1.08710 D61 -1.00869 -0.00004 0.00187 -0.00383 -0.00192 -1.01062 D62 -3.08858 -0.00001 0.00167 -0.00324 -0.00154 -3.09012 D63 1.27206 0.00013 -0.00187 0.00331 0.00145 1.27351 D64 -0.80793 0.00011 -0.00140 0.00268 0.00130 -0.80663 D65 -2.91712 0.00013 -0.00156 0.00327 0.00172 -2.91540 D66 -3.07306 0.00004 0.00023 0.00060 0.00082 -3.07224 D67 1.13014 0.00002 0.00070 -0.00003 0.00067 1.13081 D68 -0.97906 0.00004 0.00053 0.00056 0.00109 -0.97796 D69 -0.96517 -0.00006 -0.00218 0.00243 0.00024 -0.96494 D70 -3.04516 -0.00008 -0.00170 0.00180 0.00009 -3.04507 D71 1.12883 -0.00006 -0.00187 0.00239 0.00051 1.12934 D72 1.11993 -0.00007 -0.00226 -0.00046 -0.00272 1.11721 D73 -3.11091 -0.00010 -0.00135 -0.00163 -0.00297 -3.11388 D74 -0.98781 -0.00005 -0.00125 -0.00015 -0.00139 -0.98920 D75 -0.90209 0.00006 -0.00305 0.00133 -0.00171 -0.90380 D76 1.15026 0.00003 -0.00213 0.00016 -0.00196 1.14829 D77 -3.00983 0.00008 -0.00204 0.00163 -0.00038 -3.01021 D78 -2.99598 0.00010 -0.00173 0.00057 -0.00117 -2.99715 D79 -0.94363 0.00007 -0.00082 -0.00060 -0.00142 -0.94505 D80 1.17947 0.00012 -0.00072 0.00087 0.00016 1.17963 D81 -0.29661 0.00006 0.00184 0.00438 0.00627 -0.29034 D82 1.84735 0.00002 0.00743 0.00176 0.00918 1.85654 D83 -2.41524 0.00005 0.00546 0.00339 0.00886 -2.40637 D84 1.87707 0.00006 0.00180 0.00468 0.00652 1.88359 D85 -2.26215 0.00001 0.00739 0.00206 0.00943 -2.25272 D86 -0.24156 0.00004 0.00542 0.00368 0.00911 -0.23244 D87 -2.32039 0.00008 0.00084 0.00431 0.00521 -2.31518 D88 -0.17643 0.00003 0.00643 0.00169 0.00812 -0.16831 D89 1.84416 0.00006 0.00446 0.00332 0.00780 1.85196 D90 1.86126 -0.00008 -0.00205 -0.00429 -0.00634 1.85493 D91 -2.27664 -0.00011 -0.00592 -0.00325 -0.00917 -2.28582 D92 -0.24902 -0.00003 -0.00625 -0.00211 -0.00837 -0.25739 D93 -2.35390 0.00010 -0.00398 -0.00042 -0.00440 -2.35830 D94 -0.20862 0.00007 -0.00786 0.00062 -0.00723 -0.21586 D95 1.81900 0.00015 -0.00819 0.00176 -0.00643 1.81257 D96 -0.95850 0.00010 0.00797 -0.00367 0.00430 -0.95420 D97 -3.03764 0.00006 0.00799 -0.00407 0.00391 -3.03373 D98 1.13599 0.00004 0.00739 -0.00389 0.00349 1.13949 D99 -3.06149 -0.00005 0.01172 -0.00791 0.00381 -3.05768 D100 1.14256 -0.00010 0.01173 -0.00831 0.00342 1.14598 D101 -0.96700 -0.00011 0.01114 -0.00813 0.00301 -0.96399 D102 -3.00770 -0.00004 0.00450 0.00070 0.00517 -3.00254 D103 -0.95461 0.00002 0.00506 0.00074 0.00579 -0.94882 D104 1.17800 0.00004 0.00545 -0.00043 0.00497 1.18297 D105 -0.93359 -0.00003 0.00297 0.00337 0.00634 -0.92725 D106 1.11950 0.00003 0.00354 0.00342 0.00697 1.12647 D107 -3.03107 0.00005 0.00392 0.00224 0.00615 -3.02493 D108 0.85645 0.00001 0.00498 -0.00005 0.00491 0.86136 D109 -1.27363 -0.00003 0.00641 0.00003 0.00642 -1.26721 D110 2.97246 0.00015 0.00833 -0.00007 0.00826 2.98071 D111 -1.20436 0.00002 0.00531 0.00163 0.00693 -1.19742 D112 2.94874 -0.00002 0.00674 0.00171 0.00845 2.95719 D113 0.91165 0.00015 0.00866 0.00162 0.01028 0.92193 D114 2.99199 -0.00001 0.00247 0.00141 0.00389 2.99588 D115 0.86191 -0.00005 0.00390 0.00149 0.00540 0.86731 D116 -1.17518 0.00012 0.00582 0.00140 0.00723 -1.16795 D117 0.83643 0.00014 0.00339 0.00028 0.00366 0.84009 D118 -1.29667 0.00007 0.00270 0.00011 0.00282 -1.29384 D119 2.95262 0.00010 0.00421 -0.00121 0.00298 2.95560 D120 -1.23417 0.00010 0.00431 0.00072 0.00503 -1.22914 D121 2.91592 0.00004 0.00361 0.00055 0.00419 2.92011 D122 0.88202 0.00006 0.00512 -0.00077 0.00435 0.88637 D123 2.96520 0.00013 0.00382 0.00101 0.00481 2.97000 D124 0.83210 0.00006 0.00312 0.00084 0.00397 0.83607 D125 -1.20180 0.00009 0.00463 -0.00048 0.00412 -1.19767 D126 0.85755 -0.00013 -0.00661 -0.00092 -0.00752 0.85003 D127 -1.26530 -0.00011 -0.00874 -0.00146 -0.01021 -1.27552 D128 2.97733 -0.00006 -0.00903 0.00005 -0.00898 2.96835 D129 -1.20228 -0.00022 -0.00587 -0.00355 -0.00940 -1.21168 D130 2.95806 -0.00020 -0.00799 -0.00410 -0.01210 2.94596 D131 0.91750 -0.00015 -0.00829 -0.00258 -0.01086 0.90664 D132 2.99734 -0.00012 -0.00687 -0.00164 -0.00851 2.98883 D133 0.87449 -0.00010 -0.00900 -0.00218 -0.01121 0.86328 D134 -1.16606 -0.00005 -0.00930 -0.00067 -0.00997 -1.17604 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.018672 0.001800 NO RMS Displacement 0.004060 0.001200 NO Predicted change in Energy=-2.161895D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.230909 0.320419 18.702044 2 16 0 3.865460 1.629546 20.003767 3 16 0 3.660142 -1.354596 18.501879 4 16 0 2.358686 0.362075 20.934295 5 16 0 1.781921 -0.809419 19.420842 6 7 0 6.639103 2.090812 18.151691 7 7 0 6.518794 -0.497404 16.909744 8 8 0 6.417017 -0.264844 19.748737 9 7 0 4.375543 1.354431 16.616331 10 6 0 5.831186 3.160925 17.503811 11 1 0 5.107662 3.514829 18.259086 12 1 0 6.481653 4.010502 17.215849 13 6 0 5.096141 2.619797 16.280942 14 1 0 5.793354 2.438870 15.450402 15 1 0 4.381568 3.377557 15.918266 16 6 0 6.650869 -1.972089 17.023724 17 1 0 5.687684 -2.435902 16.764285 18 1 0 6.911502 -2.231900 18.060207 19 1 0 7.434461 -2.340294 16.333838 20 6 0 2.920182 1.646006 16.693018 21 1 0 2.756317 2.466287 17.405285 22 1 0 2.380865 0.756274 17.046190 23 1 0 2.548067 1.942173 15.692963 24 6 0 7.853663 0.118907 17.168265 25 1 0 8.216891 -0.295720 18.121315 26 1 0 8.565048 -0.165480 16.367662 27 6 0 7.759388 1.641442 17.250895 28 1 0 7.618119 2.082465 16.254532 29 1 0 8.715207 2.039265 17.628939 30 6 0 4.583477 0.325417 15.563484 31 1 0 3.913324 -0.515360 15.804086 32 1 0 4.300149 0.724948 14.568644 33 6 0 6.032912 -0.147443 15.536729 34 1 0 6.692551 0.620324 15.108160 35 1 0 6.119160 -1.027109 14.877910 36 6 0 7.227818 2.636063 19.404523 37 1 0 7.851620 3.519796 19.171891 38 1 0 7.845233 1.856793 19.872872 39 1 0 6.419652 2.919437 20.093695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.296246 0.000000 3 S 2.305004 3.347077 0.000000 4 S 3.637903 2.177781 3.249214 0.000000 5 S 3.699827 3.260289 2.160886 1.998898 0.000000 6 N 2.328131 3.366904 4.568114 5.390119 5.797784 7 N 2.353683 4.597507 3.382537 5.851684 5.370376 8 O 1.686699 3.188134 3.215987 4.274181 4.678483 9 N 2.480127 3.436655 3.377264 4.867987 4.390263 10 C 3.140791 3.529728 5.108766 5.626725 5.986250 11 H 3.227330 2.853292 5.085820 4.965227 5.577577 12 H 4.170114 4.503988 6.196698 6.643547 7.083864 13 C 3.341712 4.044083 4.773935 5.851894 5.709865 14 H 3.921397 5.010480 5.315307 6.795815 6.512095 15 H 4.221006 4.473615 5.439556 6.192392 6.046236 16 C 3.176262 5.441593 3.392740 6.258092 5.550193 17 H 3.400126 5.508412 2.880864 6.024938 4.995771 18 H 3.122608 5.288342 3.396480 5.976388 5.494305 19 H 4.188489 6.478100 4.462901 7.364135 6.619999 20 C 3.336589 3.443092 3.580940 4.466786 3.842626 21 H 3.522775 2.946599 4.076588 4.127921 3.967641 22 H 3.324841 3.422555 2.865545 3.908099 2.906734 23 H 4.345376 4.518439 4.471622 5.477603 4.696310 24 C 3.044984 5.121315 4.640619 6.666099 6.542320 25 H 3.103702 5.117151 4.693613 6.531777 6.584945 26 H 4.099015 6.207214 5.479687 7.723430 7.466417 27 C 3.200647 4.768765 5.229246 6.661215 6.815094 28 H 3.846284 5.323941 5.703467 7.247176 7.242219 29 H 4.030673 5.415508 6.150934 7.358240 7.706905 30 C 3.204646 4.683206 3.508441 5.813488 4.900591 31 H 3.291309 4.715955 2.836636 5.431927 4.208358 32 H 4.256167 5.527008 4.494936 6.665018 5.677991 33 C 3.298685 5.273515 3.984892 6.549294 5.796161 34 H 3.891316 5.742642 4.961163 7.265873 6.690118 35 H 4.150762 6.197692 4.391716 7.262974 6.284685 36 C 3.137409 3.560565 5.428484 5.587457 6.444332 37 H 4.162319 4.489380 6.463520 6.576442 7.459579 38 H 3.250534 3.988404 5.450469 5.784720 6.639034 39 H 3.178789 2.862831 5.330678 4.872182 5.988794 6 7 8 9 10 6 N 0.000000 7 N 2.873285 0.000000 8 O 2.854644 2.850320 0.000000 9 N 2.832541 2.847614 4.074511 0.000000 10 C 1.489167 3.769494 4.137485 2.483936 0.000000 11 H 2.093960 4.462066 4.268419 2.811043 1.104162 12 H 2.141448 4.518440 4.969737 3.442359 1.108067 13 C 2.481987 3.483716 4.700157 1.494289 1.525949 14 H 2.851911 3.358221 5.116123 2.132038 2.176989 15 H 3.426421 4.534984 5.664154 2.140180 2.159230 16 C 4.216588 1.484969 3.224139 4.050779 5.220172 17 H 4.829206 2.114161 3.761965 4.013754 5.647297 18 H 4.332252 2.118079 2.639121 4.623595 5.528039 19 H 4.855089 2.136904 4.123618 4.804973 5.848311 20 C 4.019447 4.194185 5.021616 1.486262 3.380283 21 H 3.971666 4.815107 5.133379 2.116735 3.153894 22 H 4.597359 4.325827 4.963564 2.126338 4.230423 23 H 4.775354 4.816509 6.024036 2.130192 3.942512 24 C 2.516087 1.492832 2.978263 3.732086 3.668362 25 H 2.861097 2.095737 2.426727 4.443414 4.245149 26 H 3.461629 2.142704 4.006941 4.463621 4.453066 27 C 1.506123 2.496021 3.416885 3.454772 2.467945 28 H 2.134890 2.879851 4.377439 3.342937 2.432468 29 H 2.141526 3.431641 3.883830 4.508553 3.096991 30 C 3.747137 2.496979 4.607236 1.486806 3.655373 31 H 4.442212 2.830419 4.678836 2.090336 4.481331 32 H 4.491605 3.449243 5.682797 2.143584 4.110141 33 C 3.495036 1.497906 4.231115 2.483553 3.854270 34 H 3.380573 2.127255 4.732272 2.860422 3.596629 35 H 4.550760 2.137438 4.939102 3.425498 4.951556 36 C 1.487774 4.067586 3.031690 4.189519 2.416354 37 H 2.133776 4.799128 4.088317 4.827297 2.644509 38 H 2.114705 4.010213 2.560576 4.784994 3.371883 39 H 2.122771 4.671421 3.202912 4.326625 2.666853 11 12 13 14 15 11 H 0.000000 12 H 1.794961 0.000000 13 C 2.171237 2.174340 0.000000 14 H 3.084893 2.461825 1.099380 0.000000 15 H 2.454688 2.548470 1.102881 1.758741 0.000000 16 C 5.832142 5.988067 4.904521 4.761012 5.915275 17 H 6.162958 6.510793 5.113085 5.049837 6.018138 18 H 6.026465 6.313897 5.477251 5.466025 6.515710 19 H 6.588099 6.482160 5.483890 5.129727 6.495127 20 C 3.275689 4.306771 2.419272 3.229218 2.394610 21 H 2.712424 4.037154 2.600479 3.611912 2.383920 22 H 4.064009 5.237867 3.380983 4.125864 3.485132 23 H 3.950919 4.697900 2.701402 3.292025 2.339405 24 C 4.501411 4.126644 3.826973 3.546570 4.923083 25 H 4.920018 4.730166 4.650408 4.526068 5.749443 26 H 5.392186 4.743288 4.449562 3.912325 5.500597 27 C 3.399658 2.691891 2.998478 2.782617 4.024880 28 H 3.517427 2.435777 2.578720 2.025689 3.502228 29 H 3.948259 3.007520 3.905349 3.666460 4.847458 30 C 4.208728 4.462425 2.457997 2.437883 3.079317 31 H 4.867842 5.391921 3.384621 3.519528 3.922638 32 H 4.696262 4.749897 2.675074 2.438173 2.977321 33 C 4.656130 4.506586 3.014798 2.598818 3.911282 34 H 4.562714 3.997516 2.814575 2.057375 3.687715 35 H 5.751928 5.565508 4.039182 3.528017 4.847952 36 C 2.565018 2.690007 3.781676 4.210896 4.561243 37 H 2.891805 2.437971 4.093928 4.387976 4.758946 38 H 3.584366 3.682063 4.587117 4.909915 5.472532 39 H 2.332724 3.078354 4.047042 4.709922 4.668818 16 17 18 19 20 16 C 0.000000 17 H 1.100071 0.000000 18 H 1.099876 1.794091 0.000000 19 H 1.107038 1.801570 1.807093 0.000000 20 C 5.207496 4.932152 5.730445 6.033102 0.000000 21 H 5.917120 5.747630 6.306144 6.792367 1.098652 22 H 5.067288 4.604835 5.521239 5.969506 1.098734 23 H 5.824548 5.492946 6.485853 6.528942 1.107382 24 C 2.416582 3.373679 2.685054 2.630527 5.186245 25 H 2.543097 3.580335 2.335929 2.826226 5.819404 26 H 2.712625 3.686645 3.141498 2.451365 5.937327 27 C 3.786559 4.599292 4.046810 4.098878 4.871259 28 H 4.238707 4.939845 4.730065 4.427282 4.738500 29 H 4.551785 5.471805 4.656414 4.743221 5.883274 30 C 3.418325 3.207192 4.265348 3.978388 2.405485 31 H 3.332226 2.785465 4.126216 4.001178 2.539298 32 H 4.339045 4.091096 5.268124 4.726048 2.695482 33 C 2.433590 2.619756 3.388926 2.721823 3.773931 34 H 3.223621 3.618429 4.110681 3.289070 4.218361 35 H 2.404209 2.393591 3.493757 2.360974 4.546826 36 C 5.218826 5.921799 5.060070 5.851149 5.185384 37 H 6.018075 6.778607 5.933099 6.524510 5.828806 38 H 4.919806 5.722374 4.568918 5.505365 5.866177 39 H 5.779724 6.348260 5.559970 6.544550 5.043066 21 22 23 24 25 21 H 0.000000 22 H 1.787193 0.000000 23 H 1.802806 1.807080 0.000000 24 C 5.616877 5.511139 5.800876 0.000000 25 H 6.161108 6.026756 6.560535 1.100978 0.000000 26 H 6.460976 6.289208 6.411043 1.108111 1.792617 27 C 5.072960 5.454717 5.447518 1.527688 2.172450 28 H 5.010855 5.460250 5.102986 2.178520 3.082073 29 H 5.978356 6.489187 6.464599 2.154589 2.437808 30 C 3.363639 2.689899 2.602605 3.648573 4.486648 31 H 3.576692 2.346978 2.813493 4.217766 4.892696 32 H 3.669088 3.134145 2.411538 4.444410 5.385546 33 C 4.589026 4.053717 4.066331 2.459265 3.387009 34 H 4.917143 4.729173 4.389307 2.417361 3.498836 35 H 5.468103 4.675119 4.715257 3.093150 3.931295 36 C 4.901031 5.708616 6.013088 3.424705 3.349663 37 H 5.494805 6.487280 6.536016 3.947223 3.974330 38 H 5.688368 6.249847 6.748251 3.214843 2.799892 39 H 4.566499 5.502577 5.942277 4.296219 4.178228 26 27 28 29 30 26 H 0.000000 27 C 2.166600 0.000000 28 H 2.441870 1.098725 0.000000 29 H 2.544459 1.102166 1.759108 0.000000 30 C 4.091526 3.829581 3.574048 4.926923 0.000000 31 H 4.698783 4.640825 4.547208 5.737096 1.101771 32 H 4.713670 4.472222 3.961565 5.530422 1.108876 33 C 2.665048 3.019800 2.828535 4.043976 1.524852 34 H 2.389577 2.602333 2.075741 3.529711 2.177724 35 H 2.990674 3.929704 3.716371 4.869319 2.158161 36 C 4.342735 2.431038 3.221994 2.391901 5.204345 37 H 4.685503 2.688297 3.260586 2.306177 5.822836 38 H 4.110258 2.632206 3.632478 2.413584 5.617383 39 H 5.291763 3.392591 4.108043 3.481278 5.533832 31 32 33 34 35 31 H 0.000000 32 H 1.792851 0.000000 33 C 2.167832 2.168115 0.000000 34 H 3.081914 2.454712 1.099209 0.000000 35 H 2.446508 2.544435 1.102403 1.759496 0.000000 36 C 5.820694 5.967356 4.912793 4.775819 5.927746 37 H 6.567706 6.450891 5.474553 5.124869 6.489532 38 H 6.135310 6.479470 5.109168 5.055691 6.020453 39 H 6.039888 6.311439 5.506474 5.496904 6.547513 36 37 38 39 36 C 0.000000 37 H 1.106449 0.000000 38 H 1.099006 1.804715 0.000000 39 H 1.099269 1.805737 1.791719 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 0.014315 0.115337 -0.568296 2 16 0 1.557228 1.683047 0.090834 3 16 0 1.530811 -1.617463 -0.464917 4 16 0 3.553720 0.921631 -0.329876 5 16 0 3.441068 -0.968900 0.309497 6 7 0 -1.800336 1.481905 -0.058665 7 7 0 -1.836949 -1.337525 -0.611154 8 8 0 -0.252698 0.414268 -2.206679 9 7 0 -0.648702 -0.341752 1.777446 10 6 0 -1.724092 1.861636 1.379253 11 1 0 -0.799312 2.451897 1.503939 12 1 0 -2.587427 2.500024 1.652978 13 6 0 -1.682226 0.620531 2.266059 14 1 0 -2.663150 0.125068 2.296742 15 1 0 -1.460222 0.919596 3.304145 16 6 0 -1.571736 -2.454246 -1.553348 17 1 0 -0.834924 -3.133799 -1.100056 18 1 0 -1.162332 -2.046949 -2.489416 19 1 0 -2.506501 -3.009984 -1.760475 20 6 0 0.511958 -0.299208 2.704826 21 1 0 0.861394 0.738581 2.793841 22 1 0 1.329225 -0.915897 2.306097 23 1 0 0.205200 -0.674829 3.700368 24 6 0 -2.907703 -0.473509 -1.190385 25 1 0 -2.594508 -0.222012 -2.215476 26 1 0 -3.862015 -1.034315 -1.242303 27 6 0 -3.106241 0.797722 -0.366744 28 1 0 -3.628619 0.579899 0.574994 29 1 0 -3.758425 1.488261 -0.925835 30 6 0 -1.176007 -1.731848 1.764255 31 1 0 -0.324428 -2.392620 1.536014 32 1 0 -1.573640 -2.005838 2.762465 33 6 0 -2.266474 -1.895313 0.711005 34 1 0 -3.196842 -1.400291 1.023460 35 1 0 -2.511297 -2.964446 0.600054 36 6 0 -1.708054 2.719134 -0.879774 37 1 0 -2.526727 3.411771 -0.607273 38 1 0 -1.789036 2.445442 -1.941070 39 1 0 -0.735916 3.201334 -0.704211 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4181775 0.2409070 0.2244121 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2431.0868553263 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53323 LenP2D= 107276. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 4.96D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000501 0.000246 0.000038 Ang= 0.06 deg. 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 18540588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 884. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1396 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 884. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1420 74. Error on total polarization charges = 0.02089 SCF Done: E(RMN15L) = -2255.48955101 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0239 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53323 LenP2D= 107276. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000444611 -0.000263336 0.000088139 2 16 -0.000008536 -0.000092428 0.000136914 3 16 0.000417744 0.000209443 -0.000084582 4 16 0.000314471 0.000421825 0.000283172 5 16 -0.000410961 -0.000350468 -0.000311345 6 7 0.000561840 0.000215522 -0.000089626 7 7 0.000058631 0.000191560 -0.000292143 8 8 0.000020684 0.000027920 0.000041310 9 7 -0.000176731 -0.000008833 0.000092579 10 6 -0.000128265 -0.000357015 -0.000004236 11 1 -0.000000491 -0.000019019 -0.000136235 12 1 0.000003187 0.000139720 0.000067745 13 6 0.000266160 0.000063925 0.000027814 14 1 -0.000238650 0.000023466 0.000135480 15 1 -0.000074554 0.000139836 -0.000020271 16 6 0.000012607 -0.000190520 0.000204756 17 1 -0.000091712 -0.000009132 -0.000088778 18 1 -0.000022230 0.000093485 -0.000035930 19 1 0.000052363 -0.000001227 -0.000030570 20 6 0.000019564 -0.000060664 -0.000173126 21 1 -0.000058365 0.000174229 0.000089925 22 1 0.000040664 0.000010799 -0.000050405 23 1 -0.000014332 0.000043693 0.000039608 24 6 -0.000231327 -0.000014433 0.000056086 25 1 0.000029700 -0.000012020 0.000026938 26 1 0.000115150 -0.000033281 0.000000620 27 6 -0.000375054 0.000007019 0.000205216 28 1 -0.000014422 0.000010122 -0.000035592 29 1 0.000158344 0.000075730 -0.000011376 30 6 -0.000024902 0.000289778 0.000296854 31 1 -0.000174833 -0.000253921 -0.000049397 32 1 0.000003964 0.000025162 0.000039313 33 6 0.000400725 -0.000376737 -0.000058258 34 1 0.000026430 0.000089001 -0.000204227 35 1 0.000020013 -0.000173405 -0.000064843 36 6 0.000019300 0.000027877 -0.000190393 37 1 -0.000000547 -0.000039479 0.000004727 38 1 0.000028301 -0.000067873 0.000058821 39 1 -0.000079317 0.000043680 0.000035316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561840 RMS 0.000169907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535786 RMS 0.000083843 Search for a local minimum. Step number 22 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 DE= -2.06D-05 DEPred=-2.16D-05 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 5.75D-02 DXNew= 5.0454D+00 1.7246D-01 Trust test= 9.52D-01 RLast= 5.75D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 ITU= 1 0 Eigenvalues --- 0.00374 0.00528 0.00661 0.00685 0.00806 Eigenvalues --- 0.00905 0.01060 0.01358 0.01498 0.01977 Eigenvalues --- 0.02274 0.02506 0.02702 0.03171 0.03317 Eigenvalues --- 0.03640 0.04210 0.04592 0.05046 0.05334 Eigenvalues --- 0.05549 0.05619 0.05821 0.05852 0.05967 Eigenvalues --- 0.06018 0.06095 0.06203 0.06279 0.06361 Eigenvalues --- 0.06558 0.06754 0.07030 0.07134 0.07201 Eigenvalues --- 0.07539 0.07590 0.07906 0.08298 0.08490 Eigenvalues --- 0.08733 0.08892 0.09058 0.09269 0.09442 Eigenvalues --- 0.09666 0.09893 0.09922 0.10063 0.10588 Eigenvalues --- 0.11244 0.11631 0.12216 0.13260 0.14398 Eigenvalues --- 0.15019 0.15740 0.15935 0.15985 0.15993 Eigenvalues --- 0.16019 0.16033 0.16100 0.16111 0.16215 Eigenvalues --- 0.16382 0.16849 0.17014 0.18128 0.18397 Eigenvalues --- 0.20301 0.20783 0.22020 0.23595 0.24483 Eigenvalues --- 0.31302 0.32379 0.32792 0.33694 0.35346 Eigenvalues --- 0.36232 0.37141 0.37878 0.38553 0.39322 Eigenvalues --- 0.43722 0.47121 0.49256 0.50275 0.52016 Eigenvalues --- 0.52489 0.53089 0.53228 0.53327 0.53376 Eigenvalues --- 0.53516 0.53597 0.53907 0.53964 0.54004 Eigenvalues --- 0.54447 0.54703 0.54887 0.55091 0.55136 Eigenvalues --- 0.55380 0.55528 0.55729 0.55815 0.56258 Eigenvalues --- 0.69439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 RFO step: Lambda=-1.15790300D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18199 -0.04976 -0.18243 0.03577 -0.00372 RFO-DIIS coefs: 0.01816 Iteration 1 RMS(Cart)= 0.00160570 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33928 -0.00003 -0.00044 -0.00005 -0.00049 4.33878 R2 4.35583 -0.00028 -0.00052 -0.00144 -0.00196 4.35386 R3 4.39953 0.00011 0.00191 0.00039 0.00230 4.40183 R4 4.44782 0.00007 -0.00063 0.00191 0.00129 4.44910 R5 3.18740 0.00003 0.00002 0.00005 0.00006 3.18746 R6 4.11541 -0.00015 -0.00143 -0.00023 -0.00166 4.11375 R7 4.08348 0.00018 0.00012 0.00088 0.00100 4.08448 R8 3.77737 0.00054 0.00020 0.00115 0.00135 3.77872 R9 2.81412 0.00001 0.00088 -0.00069 0.00019 2.81431 R10 2.84616 -0.00019 -0.00030 -0.00067 -0.00098 2.84518 R11 2.81149 -0.00010 -0.00017 -0.00015 -0.00032 2.81116 R12 2.80618 0.00010 0.00001 0.00032 0.00033 2.80651 R13 2.82104 0.00001 -0.00021 -0.00005 -0.00026 2.82078 R14 2.83063 -0.00002 -0.00031 -0.00007 -0.00038 2.83026 R15 2.82380 0.00004 -0.00106 0.00071 -0.00035 2.82345 R16 2.80863 0.00004 0.00024 -0.00007 0.00018 2.80880 R17 2.80966 0.00017 -0.00019 0.00049 0.00029 2.80995 R18 2.08656 -0.00010 -0.00013 -0.00005 -0.00018 2.08638 R19 2.09394 0.00009 -0.00063 0.00047 -0.00016 2.09378 R20 2.88363 -0.00015 0.00068 -0.00033 0.00034 2.88397 R21 2.07753 -0.00026 -0.00027 -0.00015 -0.00041 2.07711 R22 2.08414 0.00015 -0.00030 0.00043 0.00012 2.08427 R23 2.07883 0.00010 -0.00004 0.00024 0.00020 2.07903 R24 2.07846 -0.00006 0.00013 -0.00008 0.00006 2.07852 R25 2.09200 0.00006 0.00006 0.00016 0.00022 2.09222 R26 2.07615 0.00019 -0.00030 0.00051 0.00021 2.07636 R27 2.07631 -0.00004 -0.00006 0.00005 -0.00001 2.07629 R28 2.09265 -0.00002 0.00016 0.00000 0.00017 2.09281 R29 2.08055 0.00004 0.00012 0.00006 0.00018 2.08073 R30 2.09403 0.00008 -0.00020 0.00030 0.00011 2.09413 R31 2.88691 0.00017 -0.00026 0.00022 -0.00005 2.88686 R32 2.07629 0.00004 -0.00010 0.00019 0.00009 2.07638 R33 2.08279 0.00016 0.00003 0.00035 0.00038 2.08317 R34 2.08205 0.00029 -0.00033 0.00066 0.00033 2.08238 R35 2.09547 -0.00003 0.00012 0.00000 0.00012 2.09559 R36 2.88155 0.00046 0.00037 0.00072 0.00110 2.88265 R37 2.07720 0.00016 0.00022 0.00030 0.00052 2.07773 R38 2.08324 0.00018 -0.00028 0.00046 0.00018 2.08342 R39 2.09088 -0.00003 0.00007 -0.00000 0.00007 2.09096 R40 2.07682 0.00009 0.00001 0.00022 0.00024 2.07706 R41 2.07732 0.00010 -0.00005 0.00026 0.00021 2.07753 A1 1.62913 0.00005 -0.00021 0.00033 0.00012 1.62925 A2 1.63098 -0.00001 0.00074 -0.00009 0.00065 1.63163 A3 2.84097 0.00006 0.00057 0.00013 0.00071 2.84168 A4 1.83817 -0.00006 -0.00028 -0.00036 -0.00065 1.83752 A5 2.80613 -0.00004 -0.00039 -0.00013 -0.00052 2.80560 A6 1.62508 -0.00007 0.00011 -0.00039 -0.00028 1.62479 A7 1.85558 0.00003 0.00006 0.00013 0.00019 1.85577 A8 1.32147 0.00005 -0.00051 0.00017 -0.00034 1.32113 A9 1.55601 -0.00000 0.00008 -0.00008 -0.00001 1.55600 A10 1.53799 0.00001 -0.00024 0.00023 -0.00001 1.53797 A11 1.89847 -0.00001 0.00059 -0.00034 0.00025 1.89871 A12 1.95201 0.00012 0.00021 0.00046 0.00067 1.95268 A13 1.78976 0.00007 0.00015 0.00046 0.00062 1.79038 A14 1.79164 -0.00021 -0.00005 -0.00051 -0.00055 1.79109 A15 1.89773 -0.00005 -0.00111 -0.00077 -0.00189 1.89584 A16 1.94379 -0.00004 0.00011 0.00004 0.00015 1.94394 A17 1.89544 0.00002 0.00014 0.00010 0.00025 1.89569 A18 1.93664 0.00008 0.00083 -0.00050 0.00034 1.93698 A19 1.89408 -0.00002 -0.00036 0.00051 0.00014 1.89422 A20 1.89511 0.00001 0.00037 0.00065 0.00102 1.89613 A21 1.91270 -0.00005 -0.00057 -0.00035 -0.00092 1.91177 A22 1.78642 -0.00010 0.00001 -0.00017 -0.00016 1.78626 A23 2.02565 0.00009 0.00041 -0.00013 0.00028 2.02593 A24 1.89354 0.00007 -0.00014 0.00003 -0.00011 1.89343 A25 1.90839 -0.00005 0.00020 0.00001 0.00021 1.90861 A26 1.93086 0.00004 0.00004 0.00061 0.00065 1.93150 A27 1.89406 -0.00014 -0.00014 -0.00064 -0.00078 1.89328 A28 1.93873 0.00007 -0.00073 0.00069 -0.00004 1.93869 A29 1.88521 0.00008 0.00069 -0.00053 0.00016 1.88537 A30 1.86318 0.00004 -0.00056 0.00061 0.00005 1.86323 A31 1.92362 -0.00003 0.00030 -0.00003 0.00026 1.92388 A32 1.93388 0.00009 -0.00035 0.00014 -0.00021 1.93367 A33 1.89302 -0.00002 0.00082 -0.00066 0.00017 1.89319 A34 1.92430 -0.00009 0.00002 -0.00095 -0.00094 1.92336 A35 1.92453 0.00002 -0.00021 0.00085 0.00064 1.92517 A36 1.93127 -0.00006 -0.00040 0.00058 0.00017 1.93144 A37 1.91349 -0.00001 0.00007 -0.00014 -0.00008 1.91342 A38 1.92109 0.00003 0.00126 -0.00067 0.00058 1.92168 A39 1.93723 0.00003 -0.00103 0.00112 0.00009 1.93731 A40 1.90920 0.00003 0.00057 -0.00100 -0.00043 1.90877 A41 1.84995 -0.00002 -0.00042 0.00007 -0.00035 1.84960 A42 1.89940 -0.00004 -0.00005 -0.00003 -0.00009 1.89932 A43 1.90497 -0.00011 0.00034 -0.00070 -0.00036 1.90461 A44 1.92349 -0.00000 -0.00001 -0.00008 -0.00009 1.92340 A45 1.90724 0.00008 -0.00014 0.00052 0.00038 1.90762 A46 1.90980 0.00002 0.00007 0.00001 0.00008 1.90988 A47 1.91874 0.00005 -0.00020 0.00028 0.00008 1.91882 A48 1.90284 0.00005 -0.00030 0.00017 -0.00013 1.90271 A49 1.91598 -0.00005 0.00035 -0.00030 0.00005 1.91603 A50 1.91231 0.00003 -0.00017 0.00022 0.00004 1.91236 A51 1.89970 0.00003 0.00023 0.00018 0.00041 1.90011 A52 1.91312 -0.00006 -0.00007 -0.00032 -0.00039 1.91273 A53 1.91975 -0.00000 -0.00005 0.00005 0.00001 1.91976 A54 1.86443 0.00004 0.00002 0.00004 0.00007 1.86450 A55 1.92088 -0.00002 0.00029 -0.00005 0.00023 1.92111 A56 1.94512 0.00003 -0.00016 0.00040 0.00024 1.94536 A57 1.89333 -0.00002 0.00010 -0.00042 -0.00031 1.89301 A58 1.92716 -0.00005 -0.00023 -0.00023 -0.00046 1.92670 A59 1.91184 0.00002 -0.00002 0.00023 0.00022 1.91206 A60 1.95585 0.00004 -0.00085 0.00041 -0.00045 1.95540 A61 1.90389 0.00003 0.00075 -0.00041 0.00036 1.90425 A62 1.90945 -0.00003 0.00041 0.00001 0.00042 1.90987 A63 1.93791 -0.00003 0.00100 -0.00052 0.00048 1.93840 A64 1.90156 0.00001 -0.00093 0.00048 -0.00046 1.90110 A65 1.85216 -0.00001 -0.00037 0.00002 -0.00035 1.85181 A66 1.86340 -0.00001 0.00054 0.00002 0.00056 1.86396 A67 1.92859 -0.00006 -0.00042 -0.00025 -0.00067 1.92792 A68 1.93904 0.00016 0.00020 0.00119 0.00140 1.94044 A69 1.89174 0.00000 -0.00004 -0.00039 -0.00043 1.89130 A70 1.92341 -0.00001 -0.00044 0.00004 -0.00041 1.92301 A71 1.91650 -0.00009 0.00015 -0.00062 -0.00048 1.91603 A72 1.94411 -0.00023 0.00032 -0.00114 -0.00080 1.94330 A73 1.90277 0.00016 0.00019 0.00075 0.00094 1.90371 A74 1.91345 0.00004 -0.00039 0.00041 0.00001 1.91346 A75 1.93978 -0.00005 0.00088 -0.00060 0.00028 1.94006 A76 1.90954 0.00015 -0.00110 0.00065 -0.00045 1.90909 A77 1.85188 -0.00005 0.00007 -0.00001 0.00006 1.85194 A78 1.91640 0.00001 0.00022 0.00001 0.00023 1.91662 A79 1.89790 0.00002 0.00003 0.00013 0.00016 1.89806 A80 1.90868 -0.00004 -0.00012 -0.00005 -0.00017 1.90851 A81 1.91687 -0.00000 -0.00006 0.00005 -0.00001 1.91687 A82 1.91815 0.00001 -0.00003 -0.00005 -0.00008 1.91807 A83 1.90565 0.00000 -0.00004 -0.00009 -0.00013 1.90553 D1 0.38476 0.00001 -0.00028 0.00060 0.00032 0.38508 D2 -3.07085 -0.00001 -0.00050 0.00055 0.00005 -3.07080 D3 2.33662 -0.00001 0.00015 0.00054 0.00068 2.33730 D4 -1.49891 -0.00002 -0.00024 0.00042 0.00018 -1.49873 D5 0.08269 0.00003 0.00004 -0.00092 -0.00088 0.08181 D6 -1.84623 -0.00003 -0.00125 -0.00151 -0.00276 -1.84900 D7 -2.78003 -0.00002 -0.00053 -0.00105 -0.00158 -2.78161 D8 1.95069 -0.00001 -0.00032 -0.00118 -0.00149 1.94919 D9 -1.00725 -0.00002 0.00047 -0.00011 0.00036 -1.00688 D10 3.13668 -0.00005 0.00010 0.00103 0.00113 3.13781 D11 1.05065 -0.00005 -0.00051 0.00013 -0.00038 1.05026 D12 0.92138 0.00005 0.00161 0.00055 0.00216 0.92354 D13 -1.21788 0.00002 0.00125 0.00168 0.00293 -1.21495 D14 2.97927 0.00001 0.00063 0.00079 0.00142 2.98069 D15 1.89746 0.00003 0.00102 0.00001 0.00102 1.89849 D16 -0.24179 -0.00001 0.00065 0.00114 0.00179 -0.24001 D17 -2.32783 -0.00001 0.00003 0.00024 0.00028 -2.32755 D18 -2.84502 0.00004 0.00075 0.00026 0.00101 -2.84400 D19 1.29891 0.00000 0.00038 0.00139 0.00178 1.30069 D20 -0.78712 0.00000 -0.00023 0.00050 0.00027 -0.78686 D21 -2.72668 0.00000 -0.00075 -0.00136 -0.00211 -2.72879 D22 1.54942 -0.00001 -0.00036 -0.00117 -0.00154 1.54788 D23 -0.55497 -0.00004 -0.00064 -0.00174 -0.00238 -0.55734 D24 -0.77426 -0.00001 -0.00037 -0.00133 -0.00170 -0.77595 D25 -2.78134 -0.00002 0.00002 -0.00114 -0.00112 -2.78246 D26 1.39746 -0.00004 -0.00026 -0.00170 -0.00196 1.39550 D27 2.64394 0.00002 -0.00016 -0.00133 -0.00149 2.64245 D28 0.63685 0.00001 0.00022 -0.00114 -0.00092 0.63594 D29 -1.46753 -0.00002 -0.00006 -0.00170 -0.00176 -1.46929 D30 1.08006 0.00002 -0.00032 -0.00118 -0.00150 1.07856 D31 -0.92703 0.00001 0.00007 -0.00099 -0.00092 -0.92795 D32 -3.03141 -0.00001 -0.00021 -0.00155 -0.00176 -3.03317 D33 -0.77281 -0.00001 0.00060 -0.00009 0.00051 -0.77230 D34 -0.55492 0.00005 0.00051 0.00124 0.00175 -0.55317 D35 0.76987 -0.00005 -0.00078 -0.00069 -0.00148 0.76839 D36 1.10552 -0.00002 -0.00215 -0.00019 -0.00234 1.10317 D37 -3.12520 -0.00004 -0.00134 -0.00063 -0.00197 -3.12717 D38 -0.99015 0.00002 -0.00163 0.00051 -0.00112 -0.99127 D39 -3.03410 -0.00006 -0.00223 -0.00099 -0.00321 -3.03731 D40 -0.98163 -0.00007 -0.00141 -0.00143 -0.00284 -0.98447 D41 1.15342 -0.00002 -0.00170 -0.00029 -0.00199 1.15143 D42 -0.95324 -0.00001 -0.00151 -0.00016 -0.00167 -0.95490 D43 1.09923 -0.00003 -0.00069 -0.00061 -0.00129 1.09793 D44 -3.04891 0.00003 -0.00098 0.00053 -0.00044 -3.04935 D45 -0.20698 -0.00000 -0.00143 -0.00096 -0.00239 -0.20937 D46 1.94622 -0.00000 -0.00018 -0.00164 -0.00182 1.94440 D47 -2.31794 -0.00002 0.00002 -0.00184 -0.00181 -2.31975 D48 -2.32369 0.00004 -0.00067 0.00034 -0.00032 -2.32401 D49 -0.17049 0.00004 0.00059 -0.00034 0.00025 -0.17024 D50 1.84854 0.00002 0.00079 -0.00053 0.00026 1.84879 D51 1.87925 0.00001 -0.00095 -0.00039 -0.00134 1.87791 D52 -2.25074 0.00001 0.00030 -0.00107 -0.00077 -2.25151 D53 -0.23171 -0.00001 0.00050 -0.00127 -0.00076 -0.23247 D54 -3.07987 -0.00000 -0.00070 -0.00096 -0.00166 -3.08153 D55 1.10560 -0.00002 -0.00078 -0.00110 -0.00189 1.10372 D56 -0.97390 -0.00001 -0.00068 -0.00105 -0.00173 -0.97562 D57 -1.01966 -0.00006 -0.00216 -0.00154 -0.00369 -1.02335 D58 -3.11737 -0.00007 -0.00223 -0.00169 -0.00392 -3.12129 D59 1.08631 -0.00007 -0.00213 -0.00163 -0.00376 1.08255 D60 1.08710 0.00003 -0.00115 -0.00146 -0.00260 1.08450 D61 -1.01062 0.00002 -0.00122 -0.00161 -0.00283 -1.01344 D62 -3.09012 0.00002 -0.00112 -0.00155 -0.00267 -3.09278 D63 1.27351 0.00007 0.00131 0.00112 0.00242 1.27593 D64 -0.80663 0.00006 0.00131 0.00091 0.00223 -0.80440 D65 -2.91540 0.00007 0.00135 0.00106 0.00241 -2.91299 D66 -3.07224 -0.00003 0.00096 0.00076 0.00172 -3.07052 D67 1.13081 -0.00004 0.00097 0.00056 0.00153 1.13234 D68 -0.97796 -0.00004 0.00101 0.00070 0.00171 -0.97625 D69 -0.96494 0.00003 0.00104 0.00153 0.00257 -0.96236 D70 -3.04507 0.00002 0.00105 0.00132 0.00237 -3.04270 D71 1.12934 0.00003 0.00109 0.00147 0.00256 1.13190 D72 1.11721 -0.00003 -0.00200 0.00099 -0.00102 1.11619 D73 -3.11388 -0.00004 -0.00171 0.00048 -0.00123 -3.11511 D74 -0.98920 -0.00001 -0.00164 0.00101 -0.00064 -0.98983 D75 -0.90380 0.00005 -0.00130 0.00145 0.00014 -0.90366 D76 1.14829 0.00004 -0.00102 0.00095 -0.00007 1.14822 D77 -3.01021 0.00007 -0.00095 0.00147 0.00053 -3.00969 D78 -2.99715 0.00004 -0.00149 0.00105 -0.00044 -2.99759 D79 -0.94505 0.00003 -0.00120 0.00054 -0.00065 -0.94570 D80 1.17963 0.00006 -0.00113 0.00107 -0.00006 1.17957 D81 -0.29034 0.00011 0.00092 0.00128 0.00221 -0.28813 D82 1.85654 -0.00000 0.00238 0.00029 0.00267 1.85921 D83 -2.40637 0.00004 0.00236 0.00093 0.00329 -2.40309 D84 1.88359 0.00007 0.00064 0.00072 0.00136 1.88495 D85 -2.25272 -0.00004 0.00210 -0.00027 0.00183 -2.25089 D86 -0.23244 0.00000 0.00207 0.00037 0.00244 -0.23001 D87 -2.31518 0.00015 0.00062 0.00114 0.00176 -2.31342 D88 -0.16831 0.00004 0.00207 0.00015 0.00223 -0.16609 D89 1.85196 0.00008 0.00205 0.00079 0.00284 1.85480 D90 1.85493 0.00006 -0.00092 0.00120 0.00028 1.85520 D91 -2.28582 0.00006 -0.00245 0.00290 0.00045 -2.28537 D92 -0.25739 0.00004 -0.00219 0.00251 0.00032 -0.25707 D93 -2.35830 0.00011 -0.00059 0.00056 -0.00003 -2.35833 D94 -0.21586 0.00011 -0.00212 0.00226 0.00014 -0.21572 D95 1.81257 0.00009 -0.00186 0.00187 0.00001 1.81258 D96 -0.95420 0.00003 0.00189 -0.00183 0.00006 -0.95414 D97 -3.03373 -0.00001 0.00157 -0.00196 -0.00039 -3.03412 D98 1.13949 0.00000 0.00152 -0.00198 -0.00046 1.13902 D99 -3.05768 -0.00002 0.00244 -0.00198 0.00046 -3.05722 D100 1.14598 -0.00005 0.00212 -0.00212 0.00001 1.14599 D101 -0.96399 -0.00004 0.00207 -0.00213 -0.00006 -0.96405 D102 -3.00254 0.00003 0.00148 -0.00084 0.00064 -3.00190 D103 -0.94882 -0.00001 0.00151 -0.00143 0.00009 -0.94873 D104 1.18297 -0.00005 0.00155 -0.00158 -0.00002 1.18295 D105 -0.92725 -0.00006 0.00131 -0.00155 -0.00023 -0.92748 D106 1.12647 -0.00009 0.00135 -0.00213 -0.00078 1.12568 D107 -3.02493 -0.00014 0.00139 -0.00228 -0.00089 -3.02582 D108 0.86136 0.00000 0.00162 0.00025 0.00188 0.86324 D109 -1.26721 0.00003 0.00253 -0.00073 0.00180 -1.26541 D110 2.98071 0.00002 0.00330 -0.00087 0.00244 2.98315 D111 -1.19742 -0.00004 0.00252 0.00000 0.00253 -1.19490 D112 2.95719 -0.00001 0.00343 -0.00098 0.00245 2.95964 D113 0.92193 -0.00002 0.00420 -0.00112 0.00309 0.92501 D114 2.99588 0.00003 0.00162 0.00089 0.00251 2.99839 D115 0.86731 0.00006 0.00253 -0.00010 0.00243 0.86974 D116 -1.16795 0.00005 0.00330 -0.00023 0.00307 -1.16488 D117 0.84009 0.00007 0.00184 0.00038 0.00223 0.84232 D118 -1.29384 0.00003 0.00072 0.00100 0.00173 -1.29212 D119 2.95560 0.00006 0.00116 0.00099 0.00215 2.95775 D120 -1.22914 0.00003 0.00206 0.00022 0.00229 -1.22685 D121 2.92011 -0.00000 0.00095 0.00084 0.00179 2.92190 D122 0.88637 0.00002 0.00139 0.00083 0.00222 0.88859 D123 2.97000 0.00008 0.00208 0.00074 0.00283 2.97283 D124 0.83607 0.00004 0.00097 0.00136 0.00233 0.83840 D125 -1.19767 0.00007 0.00141 0.00134 0.00275 -1.19492 D126 0.85003 0.00000 -0.00146 -0.00033 -0.00178 0.84825 D127 -1.27552 -0.00000 -0.00254 -0.00008 -0.00262 -1.27813 D128 2.96835 0.00000 -0.00248 -0.00012 -0.00259 2.96576 D129 -1.21168 -0.00008 -0.00198 -0.00111 -0.00309 -1.21477 D130 2.94596 -0.00009 -0.00306 -0.00086 -0.00393 2.94203 D131 0.90664 -0.00008 -0.00300 -0.00090 -0.00390 0.90274 D132 2.98883 -0.00002 -0.00174 -0.00027 -0.00201 2.98682 D133 0.86328 -0.00003 -0.00282 -0.00002 -0.00285 0.86043 D134 -1.17604 -0.00002 -0.00276 -0.00006 -0.00282 -1.17886 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.006647 0.001800 NO RMS Displacement 0.001606 0.001200 NO Predicted change in Energy=-5.710932D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.230363 0.320484 18.701667 2 16 0 3.865354 1.628515 20.004490 3 16 0 3.659989 -1.353231 18.499531 4 16 0 2.358909 0.361372 20.933940 5 16 0 1.781272 -0.810519 19.420184 6 7 0 6.640374 2.091143 18.151676 7 7 0 6.519140 -0.497315 16.909102 8 8 0 6.415889 -0.265523 19.748656 9 7 0 4.375166 1.354351 16.616975 10 6 0 5.830596 3.160847 17.505214 11 1 0 5.106100 3.512068 18.260667 12 1 0 6.479306 4.012090 17.218543 13 6 0 5.095813 2.619587 16.282021 14 1 0 5.793035 2.438734 15.451764 15 1 0 4.381817 3.377870 15.919106 16 6 0 6.651734 -1.971988 17.024906 17 1 0 5.689293 -2.436531 16.763570 18 1 0 6.910198 -2.230219 18.062358 19 1 0 7.437278 -2.340421 16.337177 20 6 0 2.919863 1.646983 16.692534 21 1 0 2.756165 2.467585 17.404642 22 1 0 2.379557 0.757579 17.044995 23 1 0 2.548741 1.943803 15.692206 24 6 0 7.853521 0.119623 17.167847 25 1 0 8.216352 -0.293920 18.121630 26 1 0 8.565798 -0.165405 16.368187 27 6 0 7.758985 1.642171 17.249467 28 1 0 7.616358 2.082929 16.253127 29 1 0 8.715684 2.040139 17.625712 30 6 0 4.583489 0.325389 15.563935 31 1 0 3.912860 -0.515580 15.803346 32 1 0 4.300399 0.725771 14.569298 33 6 0 6.033026 -0.148955 15.535979 34 1 0 6.693096 0.617379 15.104807 35 1 0 6.117069 -1.030062 14.878645 36 6 0 7.229405 2.635878 19.404382 37 1 0 7.855137 3.518313 19.171834 38 1 0 7.844959 1.855610 19.873809 39 1 0 6.421208 2.921254 20.092869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.295984 0.000000 3 S 2.303965 3.346324 0.000000 4 S 3.637302 2.176902 3.249465 0.000000 5 S 3.700226 3.260936 2.161416 1.999613 0.000000 6 N 2.329346 3.368632 4.568086 5.391108 5.799968 7 N 2.354364 4.598169 3.381834 5.851853 5.371315 8 O 1.686731 3.187171 3.215339 4.272819 4.678097 9 N 2.479150 3.436617 3.374388 4.866980 4.390095 10 C 3.139975 3.529391 5.106574 5.625463 5.986308 11 H 3.224303 2.850990 5.081282 4.961888 5.575278 12 H 4.169828 4.502852 6.194848 6.641505 7.083523 13 C 3.340459 4.043888 4.770977 5.850686 5.709630 14 H 3.919879 5.009963 5.312040 6.794329 6.511547 15 H 4.220223 4.474075 5.437182 6.191929 6.046734 16 C 3.176043 5.441089 3.392332 6.257273 5.550475 17 H 3.401172 5.509530 2.881870 6.025920 4.997414 18 H 3.120360 5.285147 3.394714 5.972986 5.492279 19 H 4.188281 6.477675 4.462984 7.363406 6.620872 20 C 3.336859 3.444322 3.579708 4.467325 3.843928 21 H 3.523347 2.948483 4.076066 4.129152 3.969735 22 H 3.326065 3.424140 2.865432 3.909130 2.908332 23 H 4.345471 4.519809 4.470613 5.478677 4.698204 24 C 3.045309 5.121404 4.639869 6.665783 6.542966 25 H 3.103234 5.115867 4.693121 6.530553 6.585087 26 H 4.099553 6.207658 5.479098 7.723281 7.467306 27 C 3.201510 4.769770 5.228466 6.661577 6.816213 28 H 3.846366 5.324401 5.701436 7.246691 7.242273 29 H 4.032660 5.417907 6.151306 7.360110 7.709245 30 C 3.203722 4.683203 3.505473 5.812659 4.900344 31 H 3.291668 4.716886 2.834610 5.432017 4.208584 32 H 4.255063 5.526801 4.492116 6.664146 5.677789 33 C 3.299427 5.275016 3.982992 6.549623 5.796735 34 H 3.894244 5.746774 4.960564 7.268391 6.692339 35 H 4.150387 6.197785 4.387766 7.261298 6.282747 36 C 3.138634 3.562548 5.428855 5.588797 6.446709 37 H 4.163725 4.492552 6.463993 6.578740 7.462728 38 H 3.250637 3.988221 5.449704 5.783889 6.639452 39 H 3.180811 2.865549 5.332379 4.874696 5.992298 6 7 8 9 10 6 N 0.000000 7 N 2.873813 0.000000 8 O 2.855628 2.850869 0.000000 9 N 2.833609 2.847916 4.073815 0.000000 10 C 1.489269 3.769827 4.137102 2.484084 0.000000 11 H 2.094017 4.460781 4.266129 2.809223 1.104065 12 H 2.141663 4.520185 4.970258 3.442799 1.107980 13 C 2.482042 3.483413 4.699364 1.494105 1.526129 14 H 2.851023 3.357297 5.115099 2.131656 2.177043 15 H 3.426531 4.534898 5.663675 2.140490 2.159120 16 C 4.216488 1.485143 3.222802 4.051382 5.220245 17 H 4.830241 2.114329 3.761908 4.014873 5.648066 18 H 4.330698 2.117990 2.635900 4.622192 5.526259 19 H 4.854505 2.137081 4.121483 4.806886 5.848905 20 C 4.021017 4.195201 5.021929 1.486355 3.380029 21 H 3.973267 4.816241 5.133992 2.116808 3.153229 22 H 4.599750 4.327745 4.964725 2.126451 4.230505 23 H 4.776208 4.817049 6.024180 2.130371 3.941924 24 C 2.515261 1.492693 2.979211 3.731885 3.668118 25 H 2.858869 2.095739 2.426867 4.442465 4.243491 26 H 3.461228 2.142793 4.007455 4.464633 4.454000 27 C 1.505605 2.496090 3.418940 3.454435 2.467888 28 H 2.134737 2.879557 4.378935 3.341936 2.432812 29 H 2.141530 3.431764 3.887419 4.508653 3.097457 30 C 3.747675 2.496610 4.606382 1.486961 3.655634 31 H 4.443984 2.831205 4.679012 2.091019 4.482207 32 H 4.491454 3.448686 5.681876 2.143288 4.109830 33 C 3.496967 1.497708 4.231645 2.485353 3.856638 34 H 3.384992 2.127977 4.735155 2.864014 3.602095 35 H 4.552856 2.137343 4.938706 3.426578 4.954256 36 C 1.487604 4.067898 3.032897 4.190302 2.416422 37 H 2.133820 4.798970 4.089203 4.829103 2.646540 38 H 2.114768 4.010429 2.560686 4.785154 3.372173 39 H 2.122580 4.672534 3.205317 4.327044 2.664992 11 12 13 14 15 11 H 0.000000 12 H 1.794920 0.000000 13 C 2.170638 2.174900 0.000000 14 H 3.084455 2.463316 1.099160 0.000000 15 H 2.454690 2.547593 1.102946 1.758386 0.000000 16 C 5.830177 5.989692 4.904623 4.760946 5.915766 17 H 6.161757 6.512744 5.113555 5.049733 6.019126 18 H 6.022288 6.313803 5.475601 5.464647 6.514361 19 H 6.586792 6.484513 5.485178 5.131064 6.496882 20 C 3.273716 4.305816 2.418520 3.228234 2.394049 21 H 2.710336 4.035084 2.599488 3.610699 2.382894 22 H 4.061909 5.237356 3.380422 4.125106 3.484623 23 H 3.949245 4.696473 2.700397 3.290625 2.338419 24 C 4.500141 4.128237 3.826155 3.545253 4.922221 25 H 4.917168 4.730181 4.648704 4.524163 5.747766 26 H 5.392105 4.746369 4.450214 3.912746 5.501106 27 C 3.399536 2.693520 2.997295 2.780505 4.023403 28 H 3.517677 2.438560 2.577204 2.023187 3.500099 29 H 3.949537 3.009280 3.904450 3.664260 4.846073 30 C 4.207185 4.463587 2.457940 2.437583 3.079684 31 H 4.866641 5.393442 3.384934 3.519466 3.923299 32 H 4.694551 4.750371 2.674443 2.437407 2.976952 33 C 4.656845 4.510486 3.016583 2.600158 3.913026 34 H 4.566972 4.004703 2.818862 2.061024 3.691260 35 H 5.752484 5.570425 4.041332 3.530723 4.850105 36 C 2.565973 2.689702 3.781748 4.210132 4.561409 37 H 2.896113 2.439687 4.095436 4.388244 4.760664 38 H 3.584332 3.683186 4.587200 4.909675 5.472688 39 H 2.331423 3.074906 4.046015 4.708214 4.667752 16 17 18 19 20 16 C 0.000000 17 H 1.100177 0.000000 18 H 1.099906 1.794442 0.000000 19 H 1.107155 1.801804 1.807264 0.000000 20 C 5.209058 4.934560 5.729912 6.035952 0.000000 21 H 5.918570 5.750181 6.305390 6.794794 1.098764 22 H 5.069757 4.608242 5.521655 5.973203 1.098727 23 H 5.826153 5.495290 6.485552 6.532102 1.107469 24 C 2.416518 3.373610 2.685472 2.629655 5.186496 25 H 2.542980 3.580662 2.336408 2.824783 5.819125 26 H 2.712685 3.686275 3.142400 2.450554 5.938564 27 C 3.786631 4.599514 4.046805 4.098391 4.871068 28 H 4.238926 4.939600 4.730245 4.427771 4.737108 29 H 4.551705 5.472011 4.656865 4.741724 5.883616 30 C 3.419067 3.207824 4.264602 3.981025 2.405826 31 H 3.333881 2.787077 4.126397 4.004565 2.540350 32 H 4.340125 4.091945 5.267864 4.729370 2.694929 33 C 2.433752 2.618805 3.388758 2.723301 3.775553 34 H 3.223866 3.617386 4.111332 3.289548 4.221167 35 H 2.404064 2.390416 3.493631 2.363749 4.547405 36 C 5.218049 5.922429 5.057847 5.849317 5.186925 37 H 6.016717 6.778701 5.930385 6.521860 5.831444 38 H 4.918388 5.722147 4.566085 5.502785 5.866909 39 H 5.780082 6.350259 5.558755 6.543916 5.044349 21 22 23 24 25 21 H 0.000000 22 H 1.787541 0.000000 23 H 1.802723 1.807150 0.000000 24 C 5.617120 5.512383 5.800503 0.000000 25 H 6.160651 6.027683 6.559826 1.101076 0.000000 26 H 6.462098 6.291228 6.411761 1.108167 1.792538 27 C 5.072830 5.455507 5.446346 1.527662 2.172165 28 H 5.009533 5.459642 5.100464 2.178883 3.082322 29 H 5.978917 6.490662 6.463661 2.154379 2.437847 30 C 3.363974 2.690287 2.603059 3.648011 4.485872 31 H 3.577900 2.348115 2.814558 4.218311 4.893221 32 H 3.668481 3.133644 2.410981 4.443484 5.384563 33 C 4.590861 4.055462 4.067467 2.459538 3.387258 34 H 4.920562 4.731872 4.390913 2.418776 3.500285 35 H 5.468992 4.675225 4.715794 3.094751 3.932664 36 C 4.902771 5.711019 6.013970 3.423909 3.347123 37 H 5.497865 6.490538 6.537946 3.945513 3.970709 38 H 5.689212 6.251279 6.748593 3.214959 2.797953 39 H 4.567813 5.505085 5.942831 4.296093 4.176801 26 27 28 29 30 26 H 0.000000 27 C 2.166779 0.000000 28 H 2.443293 1.098774 0.000000 29 H 2.543277 1.102366 1.759073 0.000000 30 C 4.092247 3.828669 3.572426 4.926086 0.000000 31 H 4.700159 4.641102 4.546476 5.737580 1.101948 32 H 4.714216 4.470449 3.958882 5.528469 1.108940 33 C 2.666041 3.020448 2.828877 4.044226 1.525432 34 H 2.390793 2.604973 2.078193 3.531298 2.178646 35 H 2.993767 3.931605 3.718573 4.870863 2.158411 36 C 4.341844 2.431371 3.222715 2.393240 5.204639 37 H 4.683509 2.687871 3.261318 2.305653 5.823692 38 H 4.110170 2.634411 3.635007 2.417882 5.617275 39 H 5.291501 3.392733 4.107894 3.482506 5.534164 31 32 33 34 35 31 H 0.000000 32 H 1.792767 0.000000 33 C 2.168180 2.168321 0.000000 34 H 3.082412 2.454286 1.099486 0.000000 35 H 2.445056 2.545375 1.102497 1.759835 0.000000 36 C 5.822252 5.967045 4.914383 4.779990 5.929477 37 H 6.569669 6.451186 5.476166 5.128983 6.491539 38 H 6.136173 6.479065 5.110592 5.059979 6.021991 39 H 6.041824 6.310928 5.508367 5.501138 6.549315 36 37 38 39 36 C 0.000000 37 H 1.106486 0.000000 38 H 1.099130 1.804842 0.000000 39 H 1.099380 1.805807 1.791829 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 0.014424 0.115780 -0.567809 2 16 0 1.557593 1.683076 0.090791 3 16 0 1.529628 -1.616763 -0.464334 4 16 0 3.553251 0.922129 -0.330176 5 16 0 3.441717 -0.969568 0.308177 6 7 0 -1.801760 1.482282 -0.057905 7 7 0 -1.837419 -1.337413 -0.611847 8 8 0 -0.252123 0.415420 -2.206171 9 7 0 -0.647671 -0.342833 1.776863 10 6 0 -1.722994 1.861038 1.380240 11 1 0 -0.796865 2.449146 1.504230 12 1 0 -2.584637 2.500817 1.655689 13 6 0 -1.681090 0.618991 2.266036 14 1 0 -2.661775 0.123520 2.296340 15 1 0 -1.459691 0.917664 3.304432 16 6 0 -1.571553 -2.452219 -1.556397 17 1 0 -0.836014 -3.133509 -1.103390 18 1 0 -1.160428 -2.042623 -2.490742 19 1 0 -2.506595 -3.006651 -1.766388 20 6 0 0.512243 -0.300544 2.705336 21 1 0 0.861190 0.737447 2.795299 22 1 0 1.329919 -0.917037 2.307164 23 1 0 0.204632 -0.676477 3.700594 24 6 0 -2.908059 -0.472604 -1.189746 25 1 0 -2.594585 -0.219000 -2.214337 26 1 0 -3.862337 -1.033415 -1.243397 27 6 0 -3.107070 0.797337 -0.364279 28 1 0 -3.628081 0.578232 0.577976 29 1 0 -3.761212 1.487445 -0.922005 30 6 0 -1.175122 -1.733029 1.762582 31 1 0 -0.323667 -2.394340 1.534588 32 1 0 -1.572800 -2.007049 2.760837 33 6 0 -2.266151 -1.897743 0.709269 34 1 0 -3.198041 -1.405707 1.022878 35 1 0 -2.507868 -2.967546 0.597037 36 6 0 -1.710081 2.719743 -0.878422 37 1 0 -2.530101 3.411301 -0.607079 38 1 0 -1.788870 2.446361 -1.940092 39 1 0 -0.738785 3.203249 -0.701103 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4181897 0.2409123 0.2243986 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2431.0630036409 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53324 LenP2D= 107279. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 4.96D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000320 -0.000080 -0.000037 Ang= -0.04 deg. 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 18570432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1259. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1804 946. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1259. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1691 894. Error on total polarization charges = 0.02089 SCF Done: E(RMN15L) = -2255.48955796 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0239 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53324 LenP2D= 107279. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000287191 -0.000236483 0.000085229 2 16 -0.000033238 0.000027527 0.000098493 3 16 0.000311752 0.000067891 -0.000009283 4 16 0.000186275 0.000233848 0.000185698 5 16 -0.000305398 -0.000180016 -0.000179304 6 7 0.000163244 0.000276396 -0.000050012 7 7 0.000098896 0.000094141 -0.000164254 8 8 0.000080582 0.000002039 0.000013443 9 7 -0.000127076 -0.000037868 0.000033437 10 6 -0.000166551 -0.000520535 -0.000096083 11 1 0.000014570 0.000050318 -0.000068172 12 1 0.000030547 0.000155757 -0.000000788 13 6 0.000415428 0.000284546 0.000069097 14 1 -0.000131184 -0.000015963 0.000025545 15 1 -0.000095100 0.000071530 0.000002032 16 6 0.000034328 -0.000138112 0.000149256 17 1 -0.000028819 0.000010795 -0.000034572 18 1 -0.000023684 0.000054853 -0.000082471 19 1 -0.000015903 0.000015119 -0.000003033 20 6 -0.000002488 -0.000100517 -0.000162786 21 1 -0.000044568 0.000091656 0.000082334 22 1 0.000028929 0.000016025 -0.000028090 23 1 0.000025353 0.000007133 0.000080146 24 6 -0.000112261 -0.000012582 0.000038365 25 1 0.000000949 -0.000006090 -0.000008669 26 1 0.000075144 -0.000015205 -0.000001438 27 6 -0.000114737 -0.000008763 0.000220508 28 1 -0.000024113 -0.000045204 -0.000006592 29 1 0.000055602 0.000058023 -0.000006710 30 6 -0.000040013 0.000217668 0.000022764 31 1 -0.000106461 -0.000113495 -0.000002194 32 1 0.000003195 0.000001175 0.000051004 33 6 0.000153744 -0.000147781 -0.000031366 34 1 -0.000030781 0.000018336 -0.000075635 35 1 0.000008699 -0.000093158 -0.000042334 36 6 0.000058135 -0.000029030 -0.000123628 37 1 -0.000031466 -0.000046372 0.000002867 38 1 0.000011189 -0.000017400 0.000009059 39 1 -0.000035530 0.000009796 0.000008139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520535 RMS 0.000121352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318582 RMS 0.000052126 Search for a local minimum. Step number 23 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 DE= -6.95D-06 DEPred=-5.71D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 5.0454D+00 6.8791D-02 Trust test= 1.22D+00 RLast= 2.29D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 0 1 0 Eigenvalues --- 0.00394 0.00486 0.00653 0.00694 0.00841 Eigenvalues --- 0.00896 0.01023 0.01383 0.01494 0.01979 Eigenvalues --- 0.02291 0.02523 0.02682 0.03134 0.03459 Eigenvalues --- 0.03651 0.04205 0.04594 0.05054 0.05324 Eigenvalues --- 0.05463 0.05614 0.05738 0.05861 0.05964 Eigenvalues --- 0.06053 0.06097 0.06217 0.06287 0.06363 Eigenvalues --- 0.06547 0.06756 0.07036 0.07121 0.07195 Eigenvalues --- 0.07541 0.07607 0.07899 0.08241 0.08545 Eigenvalues --- 0.08667 0.08919 0.09027 0.09282 0.09449 Eigenvalues --- 0.09661 0.09874 0.09947 0.10125 0.10635 Eigenvalues --- 0.11270 0.11642 0.12122 0.13307 0.14418 Eigenvalues --- 0.14976 0.15820 0.15945 0.15954 0.15995 Eigenvalues --- 0.16017 0.16027 0.16128 0.16137 0.16191 Eigenvalues --- 0.16269 0.16926 0.17122 0.17862 0.18436 Eigenvalues --- 0.20169 0.20586 0.21799 0.23564 0.23930 Eigenvalues --- 0.31148 0.32008 0.32765 0.34179 0.35133 Eigenvalues --- 0.36232 0.36755 0.37946 0.38566 0.39459 Eigenvalues --- 0.42683 0.47061 0.49532 0.50162 0.52032 Eigenvalues --- 0.52560 0.52659 0.53197 0.53294 0.53350 Eigenvalues --- 0.53452 0.53599 0.53836 0.53924 0.54023 Eigenvalues --- 0.54149 0.54568 0.54857 0.54980 0.55122 Eigenvalues --- 0.55153 0.55508 0.55579 0.55815 0.55924 Eigenvalues --- 0.69864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 RFO step: Lambda=-5.53619356D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32739 -0.15387 -0.15615 -0.13148 0.10155 RFO-DIIS coefs: 0.04121 -0.02865 Iteration 1 RMS(Cart)= 0.00113056 RMS(Int)= 0.00000584 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33878 0.00006 0.00002 0.00004 0.00006 4.33885 R2 4.35386 -0.00015 -0.00085 -0.00102 -0.00187 4.35199 R3 4.40183 0.00008 0.00125 0.00100 0.00225 4.40408 R4 4.44910 0.00009 0.00031 0.00172 0.00203 4.45113 R5 3.18746 0.00006 0.00005 0.00010 0.00015 3.18761 R6 4.11375 -0.00007 -0.00089 -0.00004 -0.00093 4.11282 R7 4.08448 0.00017 0.00042 0.00093 0.00135 4.08583 R8 3.77872 0.00032 0.00065 0.00077 0.00142 3.78014 R9 2.81431 -0.00004 0.00022 -0.00048 -0.00026 2.81405 R10 2.84518 -0.00014 -0.00061 -0.00023 -0.00084 2.84434 R11 2.81116 -0.00011 -0.00029 -0.00016 -0.00045 2.81072 R12 2.80651 0.00005 0.00022 0.00010 0.00032 2.80683 R13 2.82078 0.00002 0.00016 -0.00033 -0.00016 2.82062 R14 2.83026 0.00010 0.00045 -0.00055 -0.00010 2.83016 R15 2.82345 0.00014 -0.00005 0.00032 0.00026 2.82371 R16 2.80880 -0.00001 0.00020 -0.00016 0.00004 2.80884 R17 2.80995 0.00005 0.00044 -0.00037 0.00008 2.81003 R18 2.08638 -0.00004 0.00012 -0.00029 -0.00017 2.08621 R19 2.09378 0.00014 0.00017 0.00003 0.00020 2.09398 R20 2.88397 -0.00022 0.00026 -0.00060 -0.00034 2.88362 R21 2.07711 -0.00010 0.00010 -0.00044 -0.00034 2.07677 R22 2.08427 0.00011 0.00030 -0.00007 0.00023 2.08450 R23 2.07903 0.00003 0.00028 -0.00016 0.00013 2.07916 R24 2.07852 -0.00010 0.00024 -0.00041 -0.00017 2.07835 R25 2.09222 -0.00001 0.00029 -0.00022 0.00007 2.09229 R26 2.07636 0.00013 0.00034 0.00002 0.00036 2.07672 R27 2.07629 -0.00004 0.00018 -0.00024 -0.00006 2.07624 R28 2.09281 -0.00008 0.00027 -0.00036 -0.00010 2.09272 R29 2.08073 -0.00000 0.00032 -0.00026 0.00006 2.08079 R30 2.09413 0.00005 0.00024 -0.00011 0.00014 2.09427 R31 2.88686 0.00006 0.00015 -0.00018 -0.00003 2.88683 R32 2.07638 -0.00001 0.00020 -0.00019 0.00000 2.07639 R33 2.08317 0.00007 0.00039 -0.00010 0.00029 2.08346 R34 2.08238 0.00015 0.00038 0.00004 0.00042 2.08280 R35 2.09559 -0.00005 0.00022 -0.00026 -0.00004 2.09556 R36 2.88265 0.00023 0.00076 0.00009 0.00087 2.88351 R37 2.07773 0.00003 0.00040 -0.00009 0.00031 2.07804 R38 2.08342 0.00010 0.00034 -0.00009 0.00025 2.08366 R39 2.09096 -0.00006 0.00024 -0.00032 -0.00008 2.09088 R40 2.07706 0.00002 0.00032 -0.00020 0.00013 2.07718 R41 2.07753 0.00004 0.00030 -0.00014 0.00015 2.07768 A1 1.62925 0.00003 0.00021 0.00013 0.00035 1.62960 A2 1.63163 -0.00002 0.00027 0.00013 0.00040 1.63203 A3 2.84168 -0.00002 0.00019 0.00001 0.00021 2.84189 A4 1.83752 -0.00000 -0.00007 -0.00020 -0.00027 1.83725 A5 2.80560 0.00000 0.00015 -0.00017 -0.00001 2.80559 A6 1.62479 -0.00001 -0.00023 0.00012 -0.00012 1.62468 A7 1.85577 0.00000 -0.00005 0.00011 0.00005 1.85583 A8 1.32113 -0.00000 -0.00011 -0.00035 -0.00045 1.32067 A9 1.55600 -0.00001 -0.00039 -0.00007 -0.00047 1.55553 A10 1.53797 0.00001 -0.00011 -0.00001 -0.00012 1.53785 A11 1.89871 -0.00002 -0.00004 0.00008 0.00003 1.89875 A12 1.95268 0.00007 0.00021 0.00016 0.00037 1.95306 A13 1.79038 0.00005 0.00050 0.00003 0.00053 1.79091 A14 1.79109 -0.00013 -0.00032 -0.00046 -0.00078 1.79031 A15 1.89584 0.00003 -0.00031 -0.00024 -0.00054 1.89530 A16 1.94394 -0.00002 0.00004 -0.00014 -0.00009 1.94385 A17 1.89569 -0.00003 -0.00001 -0.00018 -0.00020 1.89549 A18 1.93698 0.00000 0.00040 -0.00010 0.00028 1.93726 A19 1.89422 0.00002 0.00010 0.00012 0.00022 1.89444 A20 1.89613 -0.00000 -0.00022 0.00055 0.00033 1.89646 A21 1.91177 -0.00003 -0.00040 -0.00047 -0.00086 1.91091 A22 1.78626 -0.00005 -0.00039 -0.00011 -0.00049 1.78577 A23 2.02593 0.00004 -0.00007 0.00056 0.00049 2.02642 A24 1.89343 0.00002 -0.00046 0.00046 -0.00001 1.89342 A25 1.90861 -0.00001 0.00018 -0.00014 0.00005 1.90866 A26 1.93150 0.00003 0.00107 -0.00029 0.00078 1.93229 A27 1.89328 -0.00001 -0.00039 0.00047 0.00008 1.89336 A28 1.93869 0.00006 0.00032 -0.00030 0.00002 1.93871 A29 1.88537 -0.00002 0.00054 -0.00054 -0.00000 1.88537 A30 1.86323 0.00000 -0.00022 0.00058 0.00036 1.86359 A31 1.92388 -0.00002 0.00032 0.00003 0.00035 1.92423 A32 1.93367 0.00013 -0.00023 0.00089 0.00065 1.93433 A33 1.89319 -0.00002 0.00006 -0.00067 -0.00061 1.89258 A34 1.92336 -0.00003 -0.00047 -0.00043 -0.00089 1.92247 A35 1.92517 -0.00006 0.00051 -0.00040 0.00011 1.92527 A36 1.93144 -0.00005 -0.00039 -0.00004 -0.00042 1.93102 A37 1.91342 -0.00002 -0.00018 0.00012 -0.00007 1.91335 A38 1.92168 0.00000 0.00064 -0.00066 -0.00002 1.92166 A39 1.93731 0.00006 0.00041 0.00095 0.00135 1.93867 A40 1.90877 0.00003 -0.00036 -0.00036 -0.00072 1.90805 A41 1.84960 -0.00001 -0.00009 -0.00002 -0.00012 1.84949 A42 1.89932 -0.00003 0.00016 -0.00043 -0.00028 1.89904 A43 1.90461 -0.00004 -0.00024 -0.00007 -0.00031 1.90430 A44 1.92340 -0.00001 -0.00017 0.00004 -0.00014 1.92326 A45 1.90762 0.00004 0.00018 0.00027 0.00045 1.90807 A46 1.90988 0.00001 0.00002 0.00003 0.00005 1.90993 A47 1.91882 0.00003 0.00005 0.00017 0.00022 1.91904 A48 1.90271 0.00005 0.00017 -0.00021 -0.00003 1.90268 A49 1.91603 -0.00003 0.00001 -0.00015 -0.00013 1.91590 A50 1.91236 0.00000 -0.00002 0.00011 0.00009 1.91244 A51 1.90011 0.00000 0.00013 0.00006 0.00019 1.90030 A52 1.91273 -0.00002 -0.00027 0.00006 -0.00021 1.91252 A53 1.91976 0.00001 -0.00002 0.00012 0.00010 1.91985 A54 1.86450 0.00001 -0.00019 0.00032 0.00012 1.86462 A55 1.92111 0.00002 0.00009 0.00027 0.00035 1.92146 A56 1.94536 -0.00000 0.00019 -0.00016 0.00006 1.94541 A57 1.89301 -0.00002 -0.00016 -0.00022 -0.00038 1.89264 A58 1.92670 -0.00001 -0.00024 0.00012 -0.00012 1.92658 A59 1.91206 0.00000 0.00030 -0.00033 -0.00004 1.91202 A60 1.95540 0.00005 -0.00041 0.00046 0.00006 1.95546 A61 1.90425 0.00001 0.00005 -0.00002 0.00001 1.90426 A62 1.90987 -0.00003 -0.00019 0.00057 0.00037 1.91024 A63 1.93840 -0.00006 0.00040 -0.00092 -0.00054 1.93786 A64 1.90110 0.00003 0.00032 -0.00006 0.00025 1.90136 A65 1.85181 0.00001 -0.00013 -0.00004 -0.00016 1.85165 A66 1.86396 -0.00001 0.00053 -0.00048 0.00004 1.86400 A67 1.92792 -0.00001 -0.00062 0.00038 -0.00024 1.92768 A68 1.94044 0.00002 0.00113 -0.00041 0.00075 1.94119 A69 1.89130 -0.00001 -0.00017 -0.00021 -0.00038 1.89093 A70 1.92301 0.00001 -0.00026 -0.00007 -0.00035 1.92266 A71 1.91603 -0.00001 -0.00061 0.00075 0.00014 1.91617 A72 1.94330 -0.00002 -0.00074 0.00064 -0.00010 1.94320 A73 1.90371 0.00005 0.00125 -0.00068 0.00059 1.90430 A74 1.91346 -0.00000 0.00010 -0.00012 -0.00002 1.91344 A75 1.94006 -0.00008 -0.00043 0.00022 -0.00021 1.93985 A76 1.90909 0.00006 -0.00002 -0.00029 -0.00032 1.90877 A77 1.85194 -0.00001 -0.00013 0.00020 0.00007 1.85201 A78 1.91662 -0.00001 0.00019 -0.00014 0.00005 1.91667 A79 1.89806 0.00001 -0.00013 0.00028 0.00015 1.89821 A80 1.90851 -0.00003 -0.00019 -0.00004 -0.00023 1.90828 A81 1.91687 0.00001 0.00006 0.00000 0.00006 1.91693 A82 1.91807 0.00001 0.00007 -0.00009 -0.00002 1.91805 A83 1.90553 0.00001 -0.00001 -0.00000 -0.00001 1.90551 D1 0.38508 0.00000 -0.00027 -0.00049 -0.00077 0.38431 D2 -3.07080 0.00001 0.00007 -0.00057 -0.00050 -3.07130 D3 2.33730 0.00004 -0.00011 0.00042 0.00031 2.33761 D4 -1.49873 -0.00001 -0.00027 -0.00062 -0.00089 -1.49963 D5 0.08181 0.00002 0.00001 0.00072 0.00073 0.08253 D6 -1.84900 -0.00001 -0.00171 0.00007 -0.00164 -1.85064 D7 -2.78161 0.00004 -0.00019 0.00060 0.00041 -2.78120 D8 1.94919 0.00003 -0.00000 0.00057 0.00057 1.94976 D9 -1.00688 -0.00003 0.00066 -0.00079 -0.00013 -1.00701 D10 3.13781 -0.00004 0.00035 -0.00040 -0.00005 3.13776 D11 1.05026 -0.00001 0.00060 -0.00088 -0.00028 1.04998 D12 0.92354 0.00001 0.00237 -0.00014 0.00223 0.92577 D13 -1.21495 -0.00000 0.00206 0.00025 0.00230 -1.21264 D14 2.98069 0.00003 0.00231 -0.00023 0.00208 2.98277 D15 1.89849 -0.00005 0.00077 -0.00060 0.00017 1.89866 D16 -0.24001 -0.00006 0.00046 -0.00021 0.00024 -0.23976 D17 -2.32755 -0.00003 0.00071 -0.00069 0.00002 -2.32754 D18 -2.84400 -0.00003 0.00075 -0.00058 0.00017 -2.84383 D19 1.30069 -0.00004 0.00044 -0.00020 0.00024 1.30093 D20 -0.78686 -0.00001 0.00069 -0.00068 0.00001 -0.78684 D21 -2.72879 -0.00000 -0.00082 -0.00040 -0.00121 -2.73001 D22 1.54788 0.00001 0.00006 -0.00068 -0.00061 1.54727 D23 -0.55734 -0.00001 -0.00095 -0.00055 -0.00150 -0.55884 D24 -0.77595 0.00004 -0.00060 0.00052 -0.00007 -0.77602 D25 -2.78246 0.00005 0.00028 0.00024 0.00053 -2.78193 D26 1.39550 0.00003 -0.00073 0.00037 -0.00036 1.39514 D27 2.64245 0.00002 -0.00102 0.00057 -0.00046 2.64199 D28 0.63594 0.00003 -0.00014 0.00029 0.00014 0.63608 D29 -1.46929 0.00001 -0.00116 0.00042 -0.00075 -1.47003 D30 1.07856 0.00004 -0.00065 0.00063 -0.00002 1.07854 D31 -0.92795 0.00005 0.00023 0.00035 0.00058 -0.92737 D32 -3.03317 0.00003 -0.00078 0.00048 -0.00031 -3.03348 D33 -0.77230 -0.00000 0.00050 0.00020 0.00070 -0.77160 D34 -0.55317 0.00003 0.00053 -0.00055 -0.00002 -0.55318 D35 0.76839 -0.00002 -0.00056 0.00008 -0.00048 0.76791 D36 1.10317 -0.00001 -0.00107 -0.00006 -0.00114 1.10204 D37 -3.12717 -0.00004 -0.00096 -0.00051 -0.00147 -3.12864 D38 -0.99127 -0.00004 -0.00025 -0.00040 -0.00065 -0.99192 D39 -3.03731 -0.00001 -0.00096 -0.00047 -0.00143 -3.03874 D40 -0.98447 -0.00004 -0.00084 -0.00092 -0.00176 -0.98623 D41 1.15143 -0.00004 -0.00013 -0.00081 -0.00095 1.15048 D42 -0.95490 0.00000 -0.00093 0.00022 -0.00072 -0.95562 D43 1.09793 -0.00003 -0.00081 -0.00023 -0.00105 1.09689 D44 -3.04935 -0.00003 -0.00010 -0.00012 -0.00023 -3.04958 D45 -0.20937 0.00005 -0.00084 0.00017 -0.00067 -0.21004 D46 1.94440 0.00002 -0.00060 -0.00071 -0.00130 1.94309 D47 -2.31975 0.00001 -0.00084 -0.00045 -0.00128 -2.32103 D48 -2.32401 0.00003 -0.00075 0.00064 -0.00011 -2.32412 D49 -0.17024 -0.00001 -0.00052 -0.00023 -0.00074 -0.17099 D50 1.84879 -0.00001 -0.00075 0.00003 -0.00072 1.84807 D51 1.87791 0.00001 -0.00096 0.00021 -0.00076 1.87715 D52 -2.25151 -0.00003 -0.00073 -0.00066 -0.00139 -2.25290 D53 -0.23247 -0.00004 -0.00096 -0.00040 -0.00137 -0.23384 D54 -3.08153 -0.00002 -0.00133 0.00054 -0.00078 -3.08231 D55 1.10372 -0.00003 -0.00144 0.00046 -0.00098 1.10274 D56 -0.97562 -0.00003 -0.00124 0.00032 -0.00092 -0.97654 D57 -1.02335 0.00001 -0.00165 0.00022 -0.00142 -1.02477 D58 -3.12129 0.00000 -0.00175 0.00013 -0.00162 -3.12291 D59 1.08255 0.00000 -0.00156 -0.00000 -0.00155 1.08100 D60 1.08450 0.00002 -0.00123 0.00049 -0.00075 1.08375 D61 -1.01344 0.00001 -0.00134 0.00041 -0.00095 -1.01439 D62 -3.09278 0.00001 -0.00114 0.00027 -0.00088 -3.09367 D63 1.27593 0.00004 0.00111 0.00046 0.00156 1.27749 D64 -0.80440 0.00003 0.00093 0.00043 0.00136 -0.80305 D65 -2.91299 0.00003 0.00113 0.00024 0.00136 -2.91163 D66 -3.07052 -0.00003 0.00022 0.00033 0.00055 -3.06997 D67 1.13234 -0.00003 0.00004 0.00031 0.00035 1.13268 D68 -0.97625 -0.00004 0.00024 0.00012 0.00035 -0.97590 D69 -0.96236 0.00002 0.00135 0.00017 0.00153 -0.96084 D70 -3.04270 0.00001 0.00117 0.00015 0.00132 -3.04137 D71 1.13190 0.00001 0.00137 -0.00004 0.00133 1.13323 D72 1.11619 -0.00002 -0.00099 0.00006 -0.00093 1.11526 D73 -3.11511 -0.00003 -0.00125 0.00013 -0.00113 -3.11624 D74 -0.98983 -0.00001 -0.00068 -0.00021 -0.00090 -0.99073 D75 -0.90366 0.00003 -0.00016 0.00045 0.00028 -0.90338 D76 1.14822 0.00002 -0.00043 0.00052 0.00009 1.14831 D77 -3.00969 0.00004 0.00014 0.00018 0.00032 -3.00937 D78 -2.99759 0.00001 -0.00075 0.00051 -0.00024 -2.99783 D79 -0.94570 0.00000 -0.00101 0.00058 -0.00044 -0.94614 D80 1.17957 0.00002 -0.00045 0.00024 -0.00021 1.17936 D81 -0.28813 0.00008 0.00199 0.00005 0.00203 -0.28610 D82 1.85921 0.00000 0.00182 0.00029 0.00211 1.86132 D83 -2.40309 0.00002 0.00244 0.00008 0.00251 -2.40058 D84 1.88495 0.00006 0.00155 -0.00026 0.00127 1.88622 D85 -2.25089 -0.00002 0.00138 -0.00003 0.00135 -2.24954 D86 -0.23001 -0.00000 0.00200 -0.00024 0.00175 -0.22825 D87 -2.31342 0.00010 0.00176 0.00003 0.00178 -2.31165 D88 -0.16609 0.00002 0.00159 0.00027 0.00185 -0.16423 D89 1.85480 0.00004 0.00221 0.00006 0.00226 1.85706 D90 1.85520 0.00004 -0.00048 0.00059 0.00011 1.85531 D91 -2.28537 0.00006 -0.00035 0.00184 0.00149 -2.28388 D92 -0.25707 0.00004 -0.00020 0.00150 0.00130 -0.25577 D93 -2.35833 0.00004 0.00013 0.00004 0.00017 -2.35817 D94 -0.21572 0.00006 0.00026 0.00128 0.00154 -0.21417 D95 1.81258 0.00004 0.00040 0.00095 0.00136 1.81393 D96 -0.95414 0.00001 -0.00064 -0.00096 -0.00160 -0.95575 D97 -3.03412 -0.00000 -0.00091 -0.00083 -0.00174 -3.03586 D98 1.13902 0.00001 -0.00088 -0.00095 -0.00183 1.13719 D99 -3.05722 -0.00004 -0.00111 -0.00055 -0.00167 -3.05888 D100 1.14599 -0.00005 -0.00138 -0.00042 -0.00180 1.14419 D101 -0.96405 -0.00004 -0.00135 -0.00054 -0.00189 -0.96594 D102 -3.00190 0.00000 0.00070 0.00077 0.00148 -3.00042 D103 -0.94873 -0.00002 0.00047 0.00044 0.00092 -0.94781 D104 1.18295 -0.00002 0.00005 0.00138 0.00144 1.18439 D105 -0.92748 0.00000 0.00075 0.00083 0.00158 -0.92590 D106 1.12568 -0.00001 0.00052 0.00051 0.00102 1.12670 D107 -3.02582 -0.00002 0.00009 0.00145 0.00154 -3.02428 D108 0.86324 0.00001 0.00033 -0.00034 -0.00000 0.86324 D109 -1.26541 0.00004 0.00056 -0.00111 -0.00055 -1.26596 D110 2.98315 -0.00000 0.00065 -0.00143 -0.00077 2.98239 D111 -1.19490 -0.00005 0.00104 -0.00133 -0.00029 -1.19519 D112 2.95964 -0.00003 0.00126 -0.00211 -0.00085 2.95879 D113 0.92501 -0.00006 0.00136 -0.00242 -0.00106 0.92396 D114 2.99839 0.00003 0.00093 0.00003 0.00096 2.99935 D115 0.86974 0.00005 0.00116 -0.00075 0.00041 0.87015 D116 -1.16488 0.00002 0.00125 -0.00106 0.00019 -1.16469 D117 0.84232 0.00001 0.00115 0.00022 0.00137 0.84369 D118 -1.29212 0.00001 0.00112 0.00058 0.00170 -1.29041 D119 2.95775 0.00001 0.00085 0.00119 0.00205 2.95980 D120 -1.22685 0.00001 0.00143 -0.00017 0.00126 -1.22559 D121 2.92190 0.00000 0.00140 0.00020 0.00159 2.92349 D122 0.88859 0.00001 0.00113 0.00081 0.00194 0.89053 D123 2.97283 0.00003 0.00159 0.00023 0.00182 2.97465 D124 0.83840 0.00003 0.00156 0.00060 0.00216 0.84055 D125 -1.19492 0.00004 0.00129 0.00121 0.00250 -1.19241 D126 0.84825 -0.00002 -0.00080 -0.00109 -0.00190 0.84636 D127 -1.27813 -0.00002 -0.00162 -0.00082 -0.00243 -1.28057 D128 2.96576 -0.00000 -0.00118 -0.00101 -0.00220 2.96356 D129 -1.21477 -0.00003 -0.00200 -0.00019 -0.00220 -1.21696 D130 2.94203 -0.00003 -0.00282 0.00008 -0.00274 2.93930 D131 0.90274 -0.00001 -0.00238 -0.00012 -0.00250 0.90024 D132 2.98682 -0.00003 -0.00124 -0.00036 -0.00160 2.98522 D133 0.86043 -0.00002 -0.00206 -0.00009 -0.00214 0.85829 D134 -1.17886 -0.00000 -0.00162 -0.00029 -0.00191 -1.18076 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.004532 0.001800 NO RMS Displacement 0.001131 0.001200 YES Predicted change in Energy=-2.723284D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.229814 0.320286 18.702070 2 16 0 3.865060 1.627917 20.005624 3 16 0 3.660849 -1.353390 18.499966 4 16 0 2.358560 0.360957 20.934080 5 16 0 1.780718 -0.811751 19.420042 6 7 0 6.640889 2.091474 18.151458 7 7 0 6.519339 -0.497448 16.908606 8 8 0 6.415835 -0.265288 19.748866 9 7 0 4.375566 1.354810 16.616673 10 6 0 5.830660 3.160832 17.505309 11 1 0 5.105549 3.511380 18.260352 12 1 0 6.478567 4.013098 17.219450 13 6 0 5.095861 2.620471 16.281956 14 1 0 5.791663 2.440425 15.450571 15 1 0 4.381299 3.379208 15.920735 16 6 0 6.651874 -1.972205 17.025568 17 1 0 5.689693 -2.436736 16.762972 18 1 0 6.908930 -2.229392 18.063532 19 1 0 7.438419 -2.340913 16.339073 20 6 0 2.920168 1.646936 16.692756 21 1 0 2.756252 2.466256 17.406579 22 1 0 2.380199 0.756623 17.043343 23 1 0 2.548979 1.945827 15.693127 24 6 0 7.853371 0.119657 17.168250 25 1 0 8.215506 -0.293389 18.122549 26 1 0 8.566755 -0.165642 16.369573 27 6 0 7.758738 1.642220 17.249191 28 1 0 7.615246 2.081929 16.252509 29 1 0 8.715859 2.040819 17.624139 30 6 0 4.583922 0.326215 15.563224 31 1 0 3.912323 -0.514547 15.801667 32 1 0 4.301332 0.727387 14.568785 33 6 0 6.033306 -0.150068 15.535265 34 1 0 6.693992 0.615019 15.102409 35 1 0 6.115644 -1.032281 14.878982 36 6 0 7.229934 2.635918 19.404002 37 1 0 7.856522 3.517701 19.171478 38 1 0 7.844552 1.855210 19.874079 39 1 0 6.421551 2.922277 20.091991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.296018 0.000000 3 S 2.302974 3.346177 0.000000 4 S 3.636979 2.176410 3.249593 0.000000 5 S 3.700440 3.261804 2.162130 2.000364 0.000000 6 N 2.330539 3.370170 4.568280 5.392218 5.801662 7 N 2.355436 4.599336 3.381720 5.852639 5.372209 8 O 1.686809 3.186942 3.214602 4.272984 4.678788 9 N 2.479689 3.438050 3.375198 4.867860 4.391594 10 C 3.140375 3.530579 5.106430 5.625945 5.987458 11 H 3.223916 2.851705 5.080410 4.961848 5.575737 12 H 4.170660 4.503585 6.195035 6.641616 7.084600 13 C 3.341518 4.045459 4.771834 5.851537 5.711209 14 H 3.922105 5.012033 5.313399 6.795532 6.513143 15 H 4.220522 4.474354 5.437736 6.191522 6.047505 16 C 3.176230 5.441318 3.391609 6.257208 5.550525 17 H 3.401877 5.510488 2.882186 6.026747 4.998069 18 H 3.118978 5.283530 3.392327 5.971249 5.490754 19 H 4.188517 6.477970 4.462589 7.363366 6.621200 20 C 3.336436 3.445036 3.580024 4.467435 3.844681 21 H 3.521645 2.947422 4.074738 4.127191 3.968757 22 H 3.325969 3.426233 2.866003 3.910864 2.909961 23 H 4.345457 4.520040 4.472073 5.478655 4.699400 24 C 3.045638 5.121734 4.639027 6.665781 6.543332 25 H 3.102709 5.115053 4.691582 6.529678 6.584731 26 H 4.100225 6.208353 5.478799 7.723582 7.468140 27 C 3.202160 4.770625 5.227888 6.661979 6.816986 28 H 3.846300 5.325025 5.699977 7.246489 7.242125 29 H 4.034190 5.419614 6.151493 7.361583 7.710941 30 C 3.204616 4.684667 3.506792 5.813737 4.901833 31 H 3.293186 4.718648 2.836850 5.433448 4.210072 32 H 4.255803 5.528156 4.493778 6.665255 5.679537 33 C 3.300832 5.276990 3.983213 6.550733 5.797743 34 H 3.897211 5.750682 4.961652 7.271101 6.694617 35 H 4.150921 6.198729 4.386418 7.260924 6.281835 36 C 3.139322 3.563762 5.428650 5.589891 6.448305 37 H 4.164541 4.494313 6.463910 6.580227 7.464672 38 H 3.250608 3.988148 5.448548 5.783814 6.639949 39 H 3.181584 2.866789 5.332669 4.876205 5.994316 6 7 8 9 10 6 N 0.000000 7 N 2.874364 0.000000 8 O 2.855991 2.851611 0.000000 9 N 2.833713 2.848131 4.074070 0.000000 10 C 1.489129 3.770059 4.136940 2.483684 0.000000 11 H 2.094102 4.460574 4.265647 2.808086 1.103975 12 H 2.141875 4.521428 4.970560 3.442739 1.108087 13 C 2.482335 3.484307 4.699936 1.494241 1.525946 14 H 2.852674 3.359535 5.117207 2.131592 2.177718 15 H 3.426388 4.536030 5.663592 2.140689 2.158521 16 C 4.216780 1.485313 3.222675 4.051889 5.220403 17 H 4.830875 2.114323 3.762716 4.015490 5.648336 18 H 4.330064 2.117845 2.634615 4.621454 5.525287 19 H 4.854570 2.137157 4.120750 4.807963 5.849290 20 C 4.021093 4.195116 5.021563 1.486374 3.379806 21 H 3.973123 4.815843 5.132269 2.116941 3.153437 22 H 4.600351 4.327047 4.964929 2.126350 4.230758 23 H 4.775807 4.817753 6.024170 2.130413 3.940770 24 C 2.514929 1.492606 2.978971 3.731617 3.667930 25 H 2.857941 2.095776 2.425801 4.441774 4.242654 26 H 3.461018 2.143027 4.006994 4.465300 4.454384 27 C 1.505159 2.496054 3.419115 3.453771 2.467643 28 H 2.134355 2.878309 4.378644 3.340187 2.432753 29 H 2.141526 3.432126 3.888792 4.508186 3.097244 30 C 3.747827 2.496861 4.607101 1.487002 3.655284 31 H 4.444990 2.832339 4.680821 2.091250 4.482279 32 H 4.491081 3.448846 5.682409 2.143133 4.108975 33 C 3.498305 1.497654 4.232498 2.486404 3.858004 34 H 3.388132 2.128482 4.737286 2.866250 3.605612 35 H 4.554430 2.137380 4.939045 3.427193 4.955906 36 C 1.487367 4.068160 3.032933 4.190210 2.416306 37 H 2.133619 4.798965 4.089004 4.829304 2.647186 38 H 2.114722 4.010638 2.559965 4.784868 3.372163 39 H 2.122266 4.673117 3.205985 4.326759 2.664016 11 12 13 14 15 11 H 0.000000 12 H 1.794541 0.000000 13 C 2.169762 2.174899 0.000000 14 H 3.084246 2.464564 1.098980 0.000000 15 H 2.452717 2.546962 1.103070 1.758265 0.000000 16 C 5.829710 5.990950 4.905793 4.763599 5.917245 17 H 6.161449 6.513912 5.114621 5.051682 6.020504 18 H 6.020580 6.313982 5.475619 5.466539 6.514361 19 H 6.586572 6.486127 5.486909 5.134436 6.499291 20 C 3.272522 4.305617 2.418712 3.227713 2.394095 21 H 2.709318 4.035265 2.600448 3.611143 2.383693 22 H 4.061691 5.237582 3.380601 4.124342 3.484624 23 H 3.946853 4.695204 2.699717 3.289142 2.337474 24 C 4.499666 4.129357 3.826675 3.547820 4.923033 25 H 4.916004 4.730579 4.648714 4.526392 5.747791 26 H 5.392169 4.748124 4.451652 3.916285 5.503223 27 C 3.399356 2.694585 2.997237 2.782364 4.023558 28 H 3.517577 2.440579 2.576469 2.024125 3.500203 29 H 3.949893 3.009839 3.904080 3.665380 4.845749 30 C 4.206170 4.463840 2.458102 2.437460 3.080525 31 H 4.865903 5.394005 3.385229 3.519523 3.923703 32 H 4.693086 4.749977 2.673948 2.435802 2.977637 33 C 4.657579 4.512947 3.018648 2.603117 3.915802 34 H 4.569975 4.009391 2.822621 2.065798 3.695802 35 H 5.753157 5.573631 4.043623 3.534312 4.853292 36 C 2.566589 2.689505 3.781756 4.211468 4.560740 37 H 2.897938 2.440203 4.095804 4.389684 4.760640 38 H 3.584572 3.683674 4.587404 4.911646 5.472260 39 H 2.331052 3.073211 4.045356 4.708686 4.665918 16 17 18 19 20 16 C 0.000000 17 H 1.100244 0.000000 18 H 1.099815 1.794711 0.000000 19 H 1.107192 1.801920 1.807361 0.000000 20 C 5.209085 4.934731 5.728452 6.036773 0.000000 21 H 5.917852 5.749664 6.302811 6.794934 1.098953 22 H 5.068928 4.607484 5.519645 5.972966 1.098697 23 H 5.827531 5.496864 6.485403 6.534525 1.107419 24 C 2.416576 3.373558 2.685429 2.629472 5.186054 25 H 2.542977 3.580798 2.336392 2.824359 5.818055 26 H 2.713074 3.686478 3.142761 2.450689 5.939177 27 C 3.786716 4.599482 4.046567 4.098325 4.870462 28 H 4.238126 4.938285 4.729290 4.427222 4.735693 29 H 4.552218 5.472458 4.657549 4.741606 5.883252 30 C 3.420177 3.208742 4.264778 3.982923 2.405872 31 H 3.335842 2.788900 4.127516 4.007216 2.539767 32 H 4.341500 4.093126 5.268336 4.731776 2.695262 33 C 2.433888 2.618049 3.388575 2.724014 3.776325 34 H 3.223979 3.616531 4.111584 3.289536 4.223246 35 H 2.403920 2.388168 3.493385 2.365189 4.547422 36 C 5.217845 5.922770 5.056792 5.848598 5.186812 37 H 6.016242 6.778744 5.929127 6.520789 5.831931 38 H 4.917886 5.722168 4.564804 5.501696 5.866324 39 H 5.780308 6.351142 5.558046 6.543668 5.043905 21 22 23 24 25 21 H 0.000000 22 H 1.787792 0.000000 23 H 1.802700 1.807146 0.000000 24 C 5.616399 5.511528 5.800643 0.000000 25 H 6.158872 6.026443 6.559398 1.101106 0.000000 26 H 6.462524 6.291106 6.413229 1.108241 1.792378 27 C 5.072344 5.454846 5.445650 1.527646 2.172090 28 H 5.008933 5.457800 5.098872 2.178485 3.082126 29 H 5.978733 6.490538 6.462836 2.154666 2.438708 30 C 3.364240 2.689312 2.604037 3.648023 4.485806 31 H 3.577350 2.346282 2.814947 4.219197 4.894159 32 H 3.669335 3.132898 2.412361 4.443370 5.384420 33 C 4.591955 4.054822 4.069181 2.460087 3.387709 34 H 4.923625 4.732451 4.393306 2.420174 3.501636 35 H 5.469372 4.673135 4.717315 3.096354 3.933969 36 C 4.902276 5.711777 6.013165 3.423277 3.345791 37 H 5.498468 6.491735 6.537563 3.944570 3.969072 38 H 5.687946 6.251330 6.747716 3.214612 2.796774 39 H 4.566597 5.506073 5.941403 4.295701 4.175822 26 27 28 29 30 26 H 0.000000 27 C 2.166790 0.000000 28 H 2.443491 1.098776 0.000000 29 H 2.542565 1.102519 1.759093 0.000000 30 C 4.093297 3.828029 3.570234 4.925459 0.000000 31 H 4.701914 4.641323 4.544952 5.738054 1.102171 32 H 4.715313 4.469357 3.956228 5.527056 1.108921 33 C 2.667336 3.021085 2.828213 4.044685 1.525890 34 H 2.392149 2.607201 2.079246 3.532701 2.179026 35 H 2.996811 3.933269 3.719367 4.872469 2.158674 36 C 4.340920 2.431107 3.222930 2.393748 5.204583 37 H 4.682106 2.687411 3.261907 2.305189 5.823658 38 H 4.109377 2.634913 3.635898 2.419888 5.617206 39 H 5.290892 3.392363 4.107641 3.482975 5.534089 31 32 33 34 35 31 H 0.000000 32 H 1.792687 0.000000 33 C 2.168498 2.168812 0.000000 34 H 3.082624 2.454018 1.099650 0.000000 35 H 2.444181 2.546445 1.102627 1.760115 0.000000 36 C 5.823126 5.966450 4.915360 4.782778 5.930695 37 H 6.570492 6.450583 5.477106 5.131702 6.492959 38 H 6.136996 6.478622 5.111464 5.062677 6.023100 39 H 6.042754 6.310205 5.509428 5.503962 6.550388 36 37 38 39 36 C 0.000000 37 H 1.106444 0.000000 38 H 1.099197 1.804901 0.000000 39 H 1.099461 1.805828 1.791941 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 0.015069 0.115693 -0.567733 2 16 0 1.558265 1.683371 0.090016 3 16 0 1.529240 -1.616440 -0.464336 4 16 0 3.553528 0.922056 -0.329608 5 16 0 3.442178 -0.970359 0.309004 6 7 0 -1.802633 1.482442 -0.058445 7 7 0 -1.837774 -1.337966 -0.611651 8 8 0 -0.251755 0.415268 -2.206143 9 7 0 -0.648779 -0.342133 1.777168 10 6 0 -1.723586 1.861350 1.379500 11 1 0 -0.797107 2.448676 1.503788 12 1 0 -2.584452 2.502287 1.655119 13 6 0 -1.682043 0.620149 2.266183 14 1 0 -2.662334 0.124413 2.298336 15 1 0 -1.459594 0.920296 3.304061 16 6 0 -1.570934 -2.452402 -1.556628 17 1 0 -0.836344 -3.134186 -1.102662 18 1 0 -1.158439 -2.042084 -2.489945 19 1 0 -2.505973 -3.006321 -1.768172 20 6 0 0.511407 -0.299687 2.705325 21 1 0 0.861645 0.738224 2.793480 22 1 0 1.328105 -0.917942 2.307959 23 1 0 0.203614 -0.673349 3.701325 24 6 0 -2.907615 -0.472784 -1.190248 25 1 0 -2.593203 -0.218815 -2.214494 26 1 0 -3.862146 -1.033168 -1.245354 27 6 0 -3.107185 0.796949 -0.364624 28 1 0 -3.627643 0.576836 0.577704 29 1 0 -3.762443 1.486745 -0.921730 30 6 0 -1.176456 -1.732293 1.763528 31 1 0 -0.324692 -2.394126 1.537128 32 1 0 -1.574788 -2.005279 2.761785 33 6 0 -2.266721 -1.898932 0.709064 34 1 0 -3.199869 -1.408742 1.022400 35 1 0 -2.506151 -2.969371 0.596728 36 6 0 -1.710908 2.719398 -0.879289 37 1 0 -2.531577 3.410581 -0.609125 38 1 0 -1.788248 2.445619 -1.941032 39 1 0 -0.740011 3.203506 -0.700928 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4181233 0.2408574 0.2243500 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2430.8454351619 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53325 LenP2D= 107278. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 4.96D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000110 0.000091 0.000005 Ang= 0.02 deg. 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 18540588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1802. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 373 140. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1802. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1590 224. Error on total polarization charges = 0.02090 SCF Done: E(RMN15L) = -2255.48956091 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0239 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53325 LenP2D= 107278. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000007060 -0.000100240 0.000004082 2 16 -0.000019623 0.000013871 0.000023674 3 16 0.000147460 0.000009515 -0.000053460 4 16 0.000052339 0.000072643 0.000045781 5 16 -0.000117327 -0.000015317 0.000010701 6 7 -0.000046189 0.000193187 -0.000007998 7 7 0.000045844 0.000012653 -0.000036757 8 8 -0.000007804 0.000007165 -0.000023791 9 7 -0.000096989 -0.000090294 0.000042570 10 6 -0.000059160 -0.000340711 -0.000135288 11 1 0.000002852 0.000038842 0.000028310 12 1 0.000039449 0.000087267 -0.000006986 13 6 0.000197132 0.000240550 0.000132119 14 1 0.000033650 -0.000060062 -0.000030078 15 1 -0.000063860 -0.000002898 0.000001128 16 6 0.000012061 -0.000020143 0.000035569 17 1 0.000020072 0.000003764 0.000012642 18 1 -0.000011614 -0.000001908 -0.000049457 19 1 -0.000036123 0.000007251 0.000012498 20 6 0.000023052 0.000016571 -0.000107913 21 1 -0.000028186 -0.000003319 0.000007394 22 1 0.000006469 0.000016662 -0.000004154 23 1 0.000012184 -0.000013172 0.000040848 24 6 -0.000005931 -0.000003869 0.000015169 25 1 -0.000024476 -0.000011408 -0.000021882 26 1 0.000019113 -0.000002353 -0.000006853 27 6 0.000014355 -0.000025460 0.000082141 28 1 -0.000029929 -0.000028342 -0.000012393 29 1 -0.000020832 0.000010956 -0.000011793 30 6 -0.000072098 0.000030360 0.000052327 31 1 -0.000016327 -0.000009294 0.000010939 32 1 0.000024364 -0.000009106 0.000029836 33 6 0.000024717 0.000023693 -0.000063464 34 1 -0.000036333 -0.000010413 0.000004468 35 1 0.000005575 -0.000003730 0.000000897 36 6 0.000027833 -0.000032678 -0.000016393 37 1 -0.000016526 -0.000016014 0.000006788 38 1 -0.000004755 0.000016130 -0.000017870 39 1 0.000012618 -0.000000351 0.000006649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340711 RMS 0.000062152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154950 RMS 0.000025362 Search for a local minimum. Step number 24 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 DE= -2.95D-06 DEPred=-2.72D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 5.0454D+00 4.8077D-02 Trust test= 1.08D+00 RLast= 1.60D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 0 1 0 Eigenvalues --- 0.00393 0.00500 0.00667 0.00674 0.00820 Eigenvalues --- 0.00897 0.01041 0.01390 0.01503 0.02025 Eigenvalues --- 0.02272 0.02588 0.02654 0.03015 0.03473 Eigenvalues --- 0.03651 0.04215 0.04598 0.05049 0.05281 Eigenvalues --- 0.05436 0.05617 0.05704 0.05862 0.05966 Eigenvalues --- 0.06044 0.06097 0.06210 0.06275 0.06366 Eigenvalues --- 0.06678 0.06717 0.07058 0.07142 0.07201 Eigenvalues --- 0.07540 0.07623 0.07884 0.08342 0.08536 Eigenvalues --- 0.08663 0.08918 0.09016 0.09271 0.09379 Eigenvalues --- 0.09651 0.09842 0.09925 0.10221 0.10359 Eigenvalues --- 0.11326 0.11644 0.12095 0.13348 0.14492 Eigenvalues --- 0.15004 0.15634 0.15873 0.15973 0.15994 Eigenvalues --- 0.16021 0.16043 0.16113 0.16137 0.16182 Eigenvalues --- 0.16401 0.16909 0.17030 0.17575 0.18461 Eigenvalues --- 0.20022 0.20585 0.21548 0.23668 0.24338 Eigenvalues --- 0.31014 0.32007 0.32878 0.33779 0.35003 Eigenvalues --- 0.36364 0.37012 0.37896 0.38496 0.39929 Eigenvalues --- 0.42188 0.46411 0.49198 0.50190 0.52016 Eigenvalues --- 0.52276 0.52909 0.53203 0.53295 0.53416 Eigenvalues --- 0.53569 0.53682 0.53718 0.53925 0.54012 Eigenvalues --- 0.54239 0.54741 0.54903 0.55013 0.55129 Eigenvalues --- 0.55332 0.55493 0.55628 0.55850 0.55921 Eigenvalues --- 0.69938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.00553991D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98939 0.23367 -0.30207 0.05681 0.03469 RFO-DIIS coefs: -0.00273 -0.00668 -0.00308 Iteration 1 RMS(Cart)= 0.00041582 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33885 0.00002 -0.00001 0.00008 0.00007 4.33892 R2 4.35199 -0.00006 -0.00025 -0.00039 -0.00064 4.35135 R3 4.40408 -0.00001 -0.00004 0.00026 0.00022 4.40430 R4 4.45113 0.00000 0.00034 0.00014 0.00048 4.45161 R5 3.18761 -0.00002 -0.00001 -0.00001 -0.00001 3.18759 R6 4.11282 -0.00004 0.00001 -0.00028 -0.00028 4.11254 R7 4.08583 0.00012 0.00016 0.00058 0.00074 4.08657 R8 3.78014 0.00007 0.00019 0.00020 0.00039 3.78053 R9 2.81405 -0.00009 -0.00013 -0.00022 -0.00035 2.81370 R10 2.84434 -0.00003 -0.00010 -0.00011 -0.00021 2.84413 R11 2.81072 -0.00002 -0.00001 -0.00011 -0.00012 2.81059 R12 2.80683 0.00001 0.00003 0.00002 0.00005 2.80688 R13 2.82062 -0.00001 -0.00004 -0.00006 -0.00010 2.82052 R14 2.83016 0.00002 0.00003 -0.00005 -0.00002 2.83013 R15 2.82371 0.00011 0.00017 0.00027 0.00044 2.82415 R16 2.80884 -0.00002 -0.00004 -0.00001 -0.00005 2.80879 R17 2.81003 -0.00004 0.00011 -0.00007 0.00004 2.81007 R18 2.08621 0.00003 0.00001 0.00002 0.00003 2.08624 R19 2.09398 0.00009 0.00013 0.00008 0.00021 2.09419 R20 2.88362 -0.00015 -0.00007 -0.00031 -0.00038 2.88324 R21 2.07677 0.00005 0.00000 0.00001 0.00002 2.07679 R22 2.08450 0.00004 0.00010 0.00000 0.00010 2.08460 R23 2.07916 -0.00002 0.00005 -0.00007 -0.00002 2.07914 R24 2.07835 -0.00005 -0.00000 -0.00011 -0.00011 2.07824 R25 2.09229 -0.00003 0.00004 -0.00008 -0.00005 2.09224 R26 2.07672 0.00000 0.00011 -0.00003 0.00008 2.07680 R27 2.07624 -0.00002 0.00002 -0.00003 -0.00002 2.07622 R28 2.09272 -0.00004 0.00001 -0.00011 -0.00010 2.09262 R29 2.08079 -0.00002 0.00002 -0.00005 -0.00003 2.08076 R30 2.09427 0.00002 0.00008 -0.00002 0.00006 2.09433 R31 2.88683 0.00001 0.00001 -0.00000 0.00001 2.88684 R32 2.07639 0.00000 0.00004 -0.00002 0.00002 2.07640 R33 2.08346 -0.00002 0.00007 -0.00006 0.00002 2.08348 R34 2.08280 0.00002 0.00015 -0.00004 0.00011 2.08291 R35 2.09556 -0.00004 0.00000 -0.00007 -0.00007 2.09549 R36 2.88351 0.00003 0.00011 0.00001 0.00011 2.88363 R37 2.07804 -0.00003 0.00005 -0.00008 -0.00003 2.07801 R38 2.08366 0.00000 0.00011 -0.00005 0.00005 2.08372 R39 2.09088 -0.00003 0.00001 -0.00006 -0.00006 2.09082 R40 2.07718 -0.00002 0.00006 -0.00008 -0.00002 2.07716 R41 2.07768 -0.00000 0.00006 -0.00004 0.00002 2.07770 A1 1.62960 0.00003 0.00007 0.00005 0.00012 1.62972 A2 1.63203 -0.00003 -0.00005 -0.00017 -0.00022 1.63181 A3 2.84189 -0.00002 -0.00003 -0.00015 -0.00018 2.84171 A4 1.83725 0.00001 -0.00004 0.00012 0.00008 1.83733 A5 2.80559 -0.00000 0.00005 -0.00001 0.00004 2.80563 A6 1.62468 -0.00001 -0.00002 0.00008 0.00006 1.62474 A7 1.85583 -0.00000 -0.00005 0.00010 0.00006 1.85589 A8 1.32067 0.00001 0.00001 -0.00000 0.00001 1.32068 A9 1.55553 0.00000 -0.00002 -0.00004 -0.00006 1.55547 A10 1.53785 0.00001 0.00005 -0.00008 -0.00003 1.53782 A11 1.89875 0.00000 -0.00008 0.00008 -0.00000 1.89875 A12 1.95306 -0.00002 0.00008 -0.00003 0.00005 1.95311 A13 1.79091 -0.00000 0.00008 -0.00002 0.00006 1.79097 A14 1.79031 -0.00000 -0.00005 -0.00003 -0.00008 1.79023 A15 1.89530 0.00003 -0.00011 -0.00001 -0.00012 1.89518 A16 1.94385 -0.00002 -0.00002 -0.00018 -0.00020 1.94365 A17 1.89549 -0.00001 -0.00005 0.00005 0.00001 1.89550 A18 1.93726 -0.00001 -0.00006 0.00010 0.00004 1.93731 A19 1.89444 0.00001 0.00017 0.00011 0.00028 1.89472 A20 1.89646 0.00001 0.00007 -0.00007 0.00000 1.89647 A21 1.91091 0.00001 0.00001 -0.00013 -0.00012 1.91079 A22 1.78577 -0.00001 -0.00011 -0.00009 -0.00021 1.78556 A23 2.02642 -0.00001 -0.00011 -0.00004 -0.00015 2.02627 A24 1.89342 -0.00000 0.00002 0.00009 0.00011 1.89353 A25 1.90866 0.00000 0.00005 -0.00001 0.00004 1.90870 A26 1.93229 0.00002 0.00014 0.00019 0.00033 1.93262 A27 1.89336 0.00002 -0.00015 0.00024 0.00008 1.89344 A28 1.93871 0.00002 0.00016 -0.00010 0.00006 1.93877 A29 1.88537 -0.00006 -0.00016 -0.00019 -0.00035 1.88502 A30 1.86359 0.00000 0.00007 -0.00004 0.00003 1.86363 A31 1.92423 -0.00002 0.00002 0.00003 0.00005 1.92428 A32 1.93433 0.00004 0.00003 0.00023 0.00026 1.93458 A33 1.89258 -0.00001 -0.00015 -0.00026 -0.00041 1.89218 A34 1.92247 0.00001 -0.00017 0.00018 0.00000 1.92247 A35 1.92527 -0.00002 0.00019 -0.00014 0.00005 1.92533 A36 1.93102 0.00002 0.00015 -0.00007 0.00008 1.93110 A37 1.91335 -0.00002 -0.00008 -0.00013 -0.00021 1.91314 A38 1.92166 -0.00005 -0.00017 -0.00018 -0.00035 1.92131 A39 1.93867 -0.00002 0.00023 0.00000 0.00023 1.93890 A40 1.90805 0.00004 -0.00019 0.00022 0.00003 1.90808 A41 1.84949 0.00002 0.00004 0.00017 0.00021 1.84970 A42 1.89904 0.00001 0.00002 -0.00004 -0.00002 1.89902 A43 1.90430 0.00002 -0.00015 0.00022 0.00008 1.90438 A44 1.92326 -0.00000 0.00001 -0.00005 -0.00004 1.92321 A45 1.90807 -0.00001 0.00008 -0.00007 0.00001 1.90808 A46 1.90993 -0.00001 -0.00002 -0.00005 -0.00007 1.90986 A47 1.91904 -0.00000 0.00005 -0.00001 0.00004 1.91908 A48 1.90268 0.00005 0.00006 0.00021 0.00027 1.90295 A49 1.91590 -0.00001 -0.00009 -0.00004 -0.00013 1.91577 A50 1.91244 -0.00001 0.00006 -0.00003 0.00003 1.91247 A51 1.90030 -0.00002 0.00001 -0.00012 -0.00011 1.90019 A52 1.91252 -0.00001 -0.00005 0.00004 -0.00001 1.91251 A53 1.91985 -0.00000 0.00000 -0.00005 -0.00005 1.91981 A54 1.86462 -0.00001 -0.00003 -0.00008 -0.00010 1.86452 A55 1.92146 0.00001 -0.00000 0.00016 0.00016 1.92162 A56 1.94541 -0.00001 -0.00007 -0.00005 -0.00012 1.94529 A57 1.89264 -0.00000 -0.00005 -0.00001 -0.00006 1.89257 A58 1.92658 0.00001 0.00002 0.00015 0.00017 1.92675 A59 1.91202 0.00000 0.00014 -0.00017 -0.00003 1.91198 A60 1.95546 0.00003 0.00003 0.00019 0.00022 1.95568 A61 1.90426 -0.00001 -0.00007 -0.00009 -0.00016 1.90410 A62 1.91024 -0.00002 -0.00002 0.00001 -0.00001 1.91023 A63 1.93786 -0.00003 -0.00016 -0.00019 -0.00035 1.93752 A64 1.90136 0.00001 0.00019 0.00006 0.00025 1.90160 A65 1.85165 0.00001 0.00004 0.00001 0.00005 1.85170 A66 1.86400 -0.00001 -0.00001 0.00005 0.00004 1.86404 A67 1.92768 0.00001 -0.00002 -0.00004 -0.00006 1.92761 A68 1.94119 0.00001 0.00023 -0.00003 0.00020 1.94140 A69 1.89093 0.00001 -0.00005 0.00007 0.00001 1.89094 A70 1.92266 0.00004 0.00010 -0.00005 0.00005 1.92271 A71 1.91617 -0.00005 -0.00024 -0.00000 -0.00024 1.91592 A72 1.94320 0.00002 -0.00036 0.00017 -0.00019 1.94301 A73 1.90430 -0.00000 0.00018 0.00002 0.00021 1.90450 A74 1.91344 -0.00001 0.00012 -0.00012 0.00000 1.91344 A75 1.93985 -0.00003 -0.00014 -0.00004 -0.00018 1.93967 A76 1.90877 0.00001 0.00024 -0.00008 0.00017 1.90894 A77 1.85201 0.00000 -0.00003 0.00004 0.00000 1.85201 A78 1.91667 0.00000 -0.00001 0.00004 0.00003 1.91670 A79 1.89821 -0.00001 0.00004 -0.00009 -0.00005 1.89816 A80 1.90828 0.00002 0.00001 0.00006 0.00008 1.90836 A81 1.91693 0.00000 0.00000 -0.00000 0.00000 1.91693 A82 1.91805 -0.00001 -0.00001 -0.00004 -0.00005 1.91800 A83 1.90551 -0.00000 -0.00003 0.00002 -0.00001 1.90551 D1 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-0.00009 -0.00013 -3.12877 D38 -0.99192 -0.00001 0.00024 -0.00010 0.00014 -0.99178 D39 -3.03874 0.00001 -0.00005 0.00006 0.00001 -3.03873 D40 -0.98623 -0.00002 -0.00017 -0.00025 -0.00043 -0.98666 D41 1.15048 -0.00003 0.00010 -0.00026 -0.00016 1.15032 D42 -0.95562 0.00001 0.00011 0.00011 0.00022 -0.95541 D43 1.09689 -0.00001 -0.00002 -0.00021 -0.00022 1.09666 D44 -3.04958 -0.00002 0.00026 -0.00021 0.00005 -3.04954 D45 -0.21004 0.00002 -0.00040 0.00021 -0.00018 -0.21022 D46 1.94309 -0.00000 -0.00064 0.00004 -0.00059 1.94250 D47 -2.32103 -0.00000 -0.00064 0.00001 -0.00063 -2.32166 D48 -2.32412 0.00001 -0.00021 0.00028 0.00007 -2.32405 D49 -0.17099 -0.00001 -0.00045 0.00011 -0.00034 -0.17132 D50 1.84807 -0.00001 -0.00045 0.00008 -0.00037 1.84770 D51 1.87715 -0.00000 -0.00042 0.00013 -0.00030 1.87686 D52 -2.25290 -0.00002 -0.00066 -0.00004 -0.00071 -2.25360 D53 -0.23384 -0.00002 -0.00067 -0.00008 -0.00074 -0.23458 D54 -3.08231 -0.00002 -0.00001 0.00022 0.00021 -3.08210 D55 1.10274 -0.00002 -0.00004 0.00025 0.00022 1.10295 D56 -0.97654 -0.00002 -0.00003 0.00024 0.00021 -0.97633 D57 -1.02477 0.00002 -0.00007 0.00030 0.00022 -1.02455 D58 -3.12291 0.00002 -0.00010 0.00033 0.00023 -3.12268 D59 1.08100 0.00002 -0.00009 0.00032 0.00022 1.08122 D60 1.08375 0.00001 -0.00000 0.00044 0.00044 1.08419 D61 -1.01439 0.00001 -0.00002 0.00048 0.00045 -1.01394 D62 -3.09367 0.00001 -0.00002 0.00046 0.00044 -3.09322 D63 1.27749 0.00000 0.00020 -0.00012 0.00008 1.27756 D64 -0.80305 -0.00000 0.00017 -0.00015 0.00003 -0.80302 D65 -2.91163 -0.00000 0.00020 -0.00024 -0.00004 -2.91167 D66 -3.06997 -0.00001 0.00009 -0.00025 -0.00017 -3.07014 D67 1.13268 -0.00001 0.00006 -0.00028 -0.00022 1.13246 D68 -0.97590 -0.00002 0.00008 -0.00037 -0.00029 -0.97619 D69 -0.96084 0.00001 0.00030 0.00003 0.00033 -0.96051 D70 -3.04137 0.00001 0.00027 0.00001 0.00028 -3.04109 D71 1.13323 0.00000 0.00030 -0.00009 0.00021 1.13344 D72 1.11526 0.00001 -0.00014 0.00001 -0.00013 1.11513 D73 -3.11624 0.00001 -0.00022 0.00004 -0.00018 -3.11642 D74 -0.99073 0.00001 -0.00010 -0.00010 -0.00020 -0.99093 D75 -0.90338 0.00001 -0.00011 0.00017 0.00006 -0.90332 D76 1.14831 0.00000 -0.00019 0.00020 0.00001 1.14832 D77 -3.00937 0.00001 -0.00006 0.00006 -0.00001 -3.00938 D78 -2.99783 -0.00000 -0.00027 -0.00000 -0.00027 -2.99809 D79 -0.94614 -0.00001 -0.00035 0.00003 -0.00032 -0.94646 D80 1.17936 -0.00000 -0.00022 -0.00011 -0.00033 1.17903 D81 -0.28610 0.00001 -0.00018 -0.00002 -0.00019 -0.28629 D82 1.86132 -0.00001 -0.00046 0.00006 -0.00040 1.86091 D83 -2.40058 -0.00001 -0.00033 0.00005 -0.00028 -2.40086 D84 1.88622 0.00002 -0.00021 -0.00023 -0.00044 1.88578 D85 -2.24954 -0.00000 -0.00049 -0.00016 -0.00065 -2.25020 D86 -0.22825 -0.00000 -0.00036 -0.00017 -0.00053 -0.22878 D87 -2.31165 0.00003 -0.00007 -0.00001 -0.00007 -2.31172 D88 -0.16423 0.00000 -0.00035 0.00007 -0.00028 -0.16451 D89 1.85706 0.00000 -0.00022 0.00006 -0.00016 1.85690 D90 1.85531 0.00006 0.00057 0.00012 0.00068 1.85600 D91 -2.28388 0.00005 0.00090 -0.00002 0.00089 -2.28299 D92 -0.25577 0.00003 0.00082 0.00000 0.00082 -0.25495 D93 -2.35817 0.00001 0.00037 -0.00003 0.00034 -2.35782 D94 -0.21417 -0.00000 0.00071 -0.00016 0.00054 -0.21363 D95 1.81393 -0.00002 0.00062 -0.00014 0.00048 1.81441 D96 -0.95575 -0.00001 -0.00053 -0.00037 -0.00090 -0.95665 D97 -3.03586 -0.00001 -0.00053 -0.00032 -0.00085 -3.03671 D98 1.13719 0.00001 -0.00052 -0.00021 -0.00073 1.13647 D99 -3.05888 -0.00001 -0.00055 -0.00027 -0.00082 -3.05970 D100 1.14419 -0.00001 -0.00054 -0.00023 -0.00077 1.14342 D101 -0.96594 0.00001 -0.00053 -0.00012 -0.00065 -0.96659 D102 -3.00042 -0.00002 -0.00027 -0.00024 -0.00052 -3.00093 D103 -0.94781 -0.00001 -0.00036 -0.00015 -0.00051 -0.94832 D104 1.18439 -0.00006 -0.00052 -0.00021 -0.00072 1.18367 D105 -0.92590 -0.00002 -0.00047 -0.00013 -0.00060 -0.92650 D106 1.12670 -0.00001 -0.00055 -0.00004 -0.00059 1.12611 D107 -3.02428 -0.00007 -0.00071 -0.00009 -0.00080 -3.02508 D108 0.86324 0.00003 -0.00019 0.00030 0.00011 0.86335 D109 -1.26596 0.00004 -0.00035 0.00051 0.00016 -1.26580 D110 2.98239 0.00001 -0.00043 0.00017 -0.00025 2.98213 D111 -1.19519 -0.00000 -0.00019 0.00009 -0.00009 -1.19528 D112 2.95879 0.00001 -0.00035 0.00031 -0.00004 2.95875 D113 0.92396 -0.00003 -0.00043 -0.00003 -0.00045 0.92350 D114 2.99935 0.00002 -0.00001 0.00039 0.00037 2.99972 D115 0.87015 0.00003 -0.00018 0.00061 0.00043 0.87058 D116 -1.16469 -0.00001 -0.00025 0.00027 0.00002 -1.16468 D117 0.84369 -0.00001 0.00043 -0.00001 0.00041 0.84410 D118 -1.29041 0.00000 0.00062 0.00010 0.00072 -1.28969 D119 2.95980 -0.00000 0.00055 0.00016 0.00071 2.96052 D120 -1.22559 0.00001 0.00050 0.00002 0.00052 -1.22508 D121 2.92349 0.00002 0.00069 0.00013 0.00082 2.92432 D122 0.89053 0.00001 0.00063 0.00019 0.00081 0.89134 D123 2.97465 0.00000 0.00047 0.00004 0.00051 2.97517 D124 0.84055 0.00001 0.00067 0.00015 0.00082 0.84137 D125 -1.19241 0.00001 0.00060 0.00021 0.00081 -1.19160 D126 0.84636 -0.00000 0.00037 0.00006 0.00043 0.84679 D127 -1.28057 0.00000 0.00048 -0.00006 0.00043 -1.28014 D128 2.96356 0.00001 0.00046 -0.00003 0.00043 2.96399 D129 -1.21696 -0.00001 0.00018 0.00004 0.00022 -1.21674 D130 2.93930 -0.00001 0.00029 -0.00008 0.00021 2.93951 D131 0.90024 -0.00000 0.00026 -0.00005 0.00021 0.90045 D132 2.98522 -0.00002 0.00034 -0.00001 0.00032 2.98554 D133 0.85829 -0.00001 0.00045 -0.00013 0.00032 0.85861 D134 -1.18076 -0.00000 0.00042 -0.00010 0.00032 -1.18045 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003033 0.001800 NO RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-4.922797D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.229858 0.320295 18.702068 2 16 0 3.865240 1.628295 20.005461 3 16 0 3.661057 -1.353066 18.499964 4 16 0 2.358987 0.361659 20.934416 5 16 0 1.780742 -0.811593 19.420684 6 7 0 6.641012 2.091607 18.151572 7 7 0 6.519573 -0.497436 16.908406 8 8 0 6.415913 -0.265272 19.748818 9 7 0 4.375320 1.354785 16.616874 10 6 0 5.830786 3.160690 17.505391 11 1 0 5.105753 3.511424 18.260449 12 1 0 6.478599 4.013201 17.219620 13 6 0 5.095946 2.620547 16.282217 14 1 0 5.791502 2.440281 15.450662 15 1 0 4.381174 3.379277 15.921226 16 6 0 6.651870 -1.972240 17.025365 17 1 0 5.689662 -2.436601 16.762606 18 1 0 6.908760 -2.229549 18.063279 19 1 0 7.438374 -2.341014 16.338900 20 6 0 2.919888 1.646835 16.692075 21 1 0 2.755132 2.465707 17.406285 22 1 0 2.379811 0.756237 17.041738 23 1 0 2.549381 1.946188 15.692388 24 6 0 7.853489 0.119610 17.168476 25 1 0 8.215233 -0.293556 18.122853 26 1 0 8.567269 -0.165606 16.370077 27 6 0 7.758683 1.642169 17.249359 28 1 0 7.614753 2.081454 16.252543 29 1 0 8.715801 2.041174 17.623908 30 6 0 4.583826 0.326017 15.563595 31 1 0 3.912429 -0.514925 15.802239 32 1 0 4.301047 0.726975 14.569161 33 6 0 6.033374 -0.149930 15.535168 34 1 0 6.693605 0.615522 15.102300 35 1 0 6.115945 -1.032008 14.878684 36 6 0 7.230143 2.635842 19.404089 37 1 0 7.856555 3.517744 19.171698 38 1 0 7.844936 1.855099 19.873854 39 1 0 6.421872 2.921961 20.092329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.296057 0.000000 3 S 2.302634 3.346151 0.000000 4 S 3.636892 2.176262 3.249957 0.000000 5 S 3.700538 3.261924 2.162522 2.000569 0.000000 6 N 2.330654 3.369937 4.568073 5.391909 5.801848 7 N 2.355689 4.599561 3.381756 5.852971 5.372779 8 O 1.686802 3.187067 3.214369 4.272860 4.678777 9 N 2.479605 3.437661 3.374709 4.867552 4.391626 10 C 3.140222 3.530150 5.105967 5.625493 5.987506 11 H 3.223931 2.851336 5.080136 4.961435 5.575869 12 H 4.170678 4.503147 6.194727 6.641134 7.084714 13 C 3.341372 4.044966 4.771469 5.851194 5.711404 14 H 3.921916 5.011587 5.312864 6.795173 6.513214 15 H 4.220275 4.473601 5.437236 6.190907 6.047466 16 C 3.176345 5.441519 3.391576 6.257524 5.550905 17 H 3.401971 5.510717 2.882308 6.027242 4.998568 18 H 3.119049 5.283753 3.392123 5.971451 5.490876 19 H 4.188636 6.478146 4.462552 7.363653 6.621580 20 C 3.337026 3.445658 3.580113 4.468081 3.845365 21 H 3.522232 2.947765 4.074293 4.126943 3.968366 22 H 3.327088 3.427921 2.866562 3.912681 2.911419 23 H 4.345879 4.520525 4.472515 5.479585 4.700676 24 C 3.045590 5.121596 4.638763 6.665616 6.543534 25 H 3.102381 5.114701 4.690980 6.529150 6.584482 26 H 4.100316 6.208315 5.478814 7.723597 7.468631 27 C 3.201979 4.770240 5.227427 6.661536 6.816992 28 H 3.845722 5.324340 5.698996 7.245737 7.241721 29 H 4.034310 5.419430 6.151324 7.361340 7.711144 30 C 3.204279 4.684279 3.506151 5.813510 4.901895 31 H 3.292753 4.718336 2.836087 5.433307 4.210136 32 H 4.255467 5.527717 4.493036 6.664947 5.679471 33 C 3.300910 5.276970 3.983145 6.550933 5.798268 34 H 3.897185 5.750335 4.961433 7.270965 6.694872 35 H 4.151161 6.198930 4.386710 7.261469 6.282701 36 C 3.139384 3.563619 5.428371 5.589452 6.448338 37 H 4.164586 4.493972 6.463609 6.579613 7.464628 38 H 3.250745 3.988326 5.448371 5.783666 6.640110 39 H 3.181570 2.866616 5.332315 4.875581 5.994216 6 7 8 9 10 6 N 0.000000 7 N 2.874605 0.000000 8 O 2.856001 2.851768 0.000000 9 N 2.834002 2.848427 4.074024 0.000000 10 C 1.488944 3.769974 4.136732 2.483774 0.000000 11 H 2.093981 4.460702 4.265582 2.808196 1.103993 12 H 2.141830 4.521546 4.970523 3.443001 1.108198 13 C 2.482236 3.484343 4.699743 1.494473 1.525745 14 H 2.852745 3.359358 5.117035 2.131648 2.177715 15 H 3.426282 4.536097 5.663334 2.140684 2.158410 16 C 4.217026 1.485337 3.222826 4.051992 5.220303 17 H 4.831041 2.114325 3.762920 4.015388 5.648124 18 H 4.330343 2.117879 2.634829 4.621456 5.525210 19 H 4.854863 2.137127 4.120882 4.808170 5.849255 20 C 4.021781 4.195525 5.022153 1.486348 3.380320 21 H 3.974352 4.816546 5.132935 2.117151 3.154754 22 H 4.601390 4.327483 4.966073 2.126223 4.231500 23 H 4.776001 4.817928 6.024554 2.130373 3.940763 24 C 2.515025 1.492553 2.978745 3.731967 3.667833 25 H 2.857971 2.095641 2.425307 4.441839 4.242483 26 H 3.461098 2.143121 4.006764 4.465975 4.454382 27 C 1.505048 2.495907 3.418868 3.453950 2.467437 28 H 2.134148 2.877543 4.378159 3.339867 2.432471 29 H 2.141430 3.432186 3.889013 4.508328 3.096882 30 C 3.747926 2.496740 4.606762 1.487022 3.655250 31 H 4.445058 2.832157 4.680304 2.091342 4.482294 32 H 4.491250 3.448639 5.682082 2.143079 4.109077 33 C 3.498469 1.497643 4.232551 2.486644 3.857852 34 H 3.388164 2.128611 4.737409 2.866163 3.605161 35 H 4.554609 2.137395 4.939238 3.427515 4.955766 36 C 1.487301 4.068264 3.032865 4.190429 2.416345 37 H 2.133558 4.799134 4.088977 4.829547 2.647227 38 H 2.114621 4.010597 2.560022 4.785026 3.372089 39 H 2.122274 4.673241 3.205696 4.327032 2.664324 11 12 13 14 15 11 H 0.000000 12 H 1.794383 0.000000 13 C 2.169599 2.174842 0.000000 14 H 3.084234 2.464830 1.098989 0.000000 15 H 2.452436 2.546935 1.103125 1.758456 0.000000 16 C 5.829792 5.991098 4.905798 4.763430 5.917255 17 H 6.161451 6.513925 5.114490 5.051291 6.020340 18 H 6.020671 6.314168 5.475573 5.466383 6.514293 19 H 6.586691 6.486361 5.487009 5.134388 6.499435 20 C 3.273300 4.306090 2.418952 3.227511 2.393934 21 H 2.710819 4.036556 2.601330 3.611738 2.384119 22 H 4.062890 5.238274 3.380816 4.123974 3.484442 23 H 3.947143 4.695075 2.699565 3.288451 2.337001 24 C 4.499651 4.129526 3.826771 3.547983 4.923213 25 H 4.915859 4.730738 4.648643 4.526471 5.747771 26 H 5.392230 4.748336 4.452017 3.916740 5.503731 27 C 3.399184 2.694679 2.997124 2.782462 4.023562 28 H 3.517326 2.440846 2.576022 2.023861 3.500021 29 H 3.949591 3.009554 3.903737 3.665216 4.845476 30 C 4.206215 4.464068 2.458364 2.437488 3.080805 31 H 4.866035 5.394267 3.385598 3.519625 3.924116 32 H 4.693220 4.750362 2.674329 2.435963 2.978120 33 C 4.657590 4.513010 3.018674 2.602852 3.915878 34 H 4.569620 4.009176 2.822206 2.065162 3.695446 35 H 5.753225 5.573655 4.043694 3.534008 4.853427 36 C 2.566630 2.689580 3.781681 4.211593 4.560664 37 H 2.897814 2.440256 4.095733 4.389929 4.760569 38 H 3.584636 3.683645 4.587234 4.911584 5.472115 39 H 2.331399 3.073513 4.045477 4.708976 4.666014 16 17 18 19 20 16 C 0.000000 17 H 1.100235 0.000000 18 H 1.099757 1.794664 0.000000 19 H 1.107166 1.801848 1.807318 0.000000 20 C 5.209268 4.934681 5.728670 6.036919 0.000000 21 H 5.918196 5.749644 6.303150 6.795339 1.098995 22 H 5.069058 4.607303 5.519950 5.972940 1.098687 23 H 5.827635 5.496870 6.485530 6.534550 1.107368 24 C 2.416651 3.373587 2.685467 2.629674 5.186501 25 H 2.542943 3.580700 2.336340 2.824549 5.818327 26 H 2.713315 3.686748 3.142840 2.451075 5.939827 27 C 3.786708 4.599362 4.046608 4.098448 4.870783 28 H 4.237550 4.937505 4.728841 4.426826 4.735382 29 H 4.552532 5.472643 4.658059 4.742007 5.883573 30 C 3.419878 3.208202 4.264347 3.982788 2.405560 31 H 3.335317 2.788136 4.126771 4.006856 2.539715 32 H 4.341091 4.092391 5.267833 4.731528 2.694532 33 C 2.433935 2.617939 3.388578 2.724126 3.776320 34 H 3.224350 3.616624 4.111948 3.290131 4.222787 35 H 2.404057 2.388254 3.493466 2.365279 4.547458 36 C 5.217964 5.922853 5.056984 5.848747 5.187625 37 H 6.016472 6.778892 5.929443 6.521094 5.832625 38 H 4.917908 5.722216 4.564971 5.501686 5.867128 39 H 5.780343 6.351171 5.558071 6.543730 5.044955 21 22 23 24 25 21 H 0.000000 22 H 1.787749 0.000000 23 H 1.802686 1.807065 0.000000 24 C 5.617292 5.512033 5.800757 0.000000 25 H 6.159522 6.026859 6.559382 1.101091 0.000000 26 H 6.463627 6.291706 6.413573 1.108274 1.792351 27 C 5.073299 5.455296 5.445495 1.527650 2.172202 28 H 5.009460 5.457440 5.098045 2.178247 3.082095 29 H 5.979730 6.491130 6.462549 2.154857 2.439361 30 C 3.364209 2.688435 2.603941 3.648142 4.485620 31 H 3.577215 2.345449 2.815501 4.219145 4.893707 32 H 3.669102 3.131396 2.411732 4.443554 5.384335 33 C 4.592331 4.054555 4.068985 2.460318 3.387809 34 H 4.923729 4.731811 4.392433 2.420814 3.502216 35 H 5.469720 4.672828 4.717218 3.096519 3.934076 36 C 4.903661 5.713086 6.013476 3.423149 3.345645 37 H 5.499817 6.492872 6.537698 3.944645 3.969224 38 H 5.689275 6.252678 6.748027 3.214198 2.796399 39 H 4.568149 5.507697 5.942037 4.295534 4.175468 26 27 28 29 30 26 H 0.000000 27 C 2.166795 0.000000 28 H 2.443437 1.098786 0.000000 29 H 2.542446 1.102528 1.759139 0.000000 30 C 4.093889 3.828025 3.569696 4.925431 0.000000 31 H 4.702339 4.641215 4.544355 5.737988 1.102229 32 H 4.715999 4.469484 3.955886 5.527083 1.108886 33 C 2.667947 3.021053 2.827448 4.044649 1.525950 34 H 2.393332 2.607348 2.078589 3.532743 2.178938 35 H 2.997314 3.933181 3.718543 4.872366 2.158871 36 C 4.340651 2.430967 3.222966 2.393712 5.204583 37 H 4.682015 2.687517 3.262340 2.305259 5.823770 38 H 4.108706 2.634531 3.635672 2.419771 5.617052 39 H 5.290648 3.392257 4.107721 3.482959 5.534146 31 32 33 34 35 31 H 0.000000 32 H 1.792713 0.000000 33 C 2.168630 2.168661 0.000000 34 H 3.082655 2.453771 1.099634 0.000000 35 H 2.444547 2.546308 1.102656 1.760127 0.000000 36 C 5.823048 5.966566 4.915418 4.782778 5.930755 37 H 6.570526 6.450843 5.477242 5.131798 6.493069 38 H 6.136748 6.478548 5.111369 5.062593 6.022999 39 H 6.042711 6.310408 5.509552 5.503989 6.550539 36 37 38 39 36 C 0.000000 37 H 1.106413 0.000000 38 H 1.099186 1.804868 0.000000 39 H 1.099473 1.805778 1.791937 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 0.015078 0.115671 -0.567705 2 16 0 1.558246 1.683242 0.090499 3 16 0 1.528805 -1.616414 -0.464592 4 16 0 3.553389 0.922298 -0.329604 5 16 0 3.442397 -0.970555 0.308411 6 7 0 -1.802436 1.482768 -0.058160 7 7 0 -1.838237 -1.337791 -0.611804 8 8 0 -0.251811 0.415564 -2.206038 9 7 0 -0.648404 -0.342445 1.777153 10 6 0 -1.723249 1.861164 1.379720 11 1 0 -0.796777 2.448506 1.504131 12 1 0 -2.583942 2.502407 1.655614 13 6 0 -1.681770 0.620068 2.266207 14 1 0 -2.661978 0.124154 2.298429 15 1 0 -1.458946 0.920083 3.304102 16 6 0 -1.571387 -2.452174 -1.556881 17 1 0 -0.836983 -3.134101 -1.102852 18 1 0 -1.158733 -2.041901 -2.490079 19 1 0 -2.506449 -3.005964 -1.768525 20 6 0 0.511381 -0.300891 2.705810 21 1 0 0.862758 0.736667 2.794127 22 1 0 1.327620 -0.919956 2.308790 23 1 0 0.202885 -0.674233 3.701656 24 6 0 -2.907634 -0.472181 -1.190443 25 1 0 -2.592835 -0.218191 -2.214548 26 1 0 -3.862434 -1.032132 -1.245970 27 6 0 -3.106884 0.797368 -0.364452 28 1 0 -3.626971 0.576669 0.577954 29 1 0 -3.762363 1.487466 -0.920941 30 6 0 -1.176274 -1.732548 1.762997 31 1 0 -0.324628 -2.394463 1.536112 32 1 0 -1.574409 -2.005858 2.761205 33 6 0 -2.267057 -1.898800 0.708921 34 1 0 -3.199837 -1.408317 1.022837 35 1 0 -2.506971 -2.969148 0.596468 36 6 0 -1.710602 2.719687 -0.878929 37 1 0 -2.530972 3.411082 -0.608532 38 1 0 -1.788322 2.445937 -1.940640 39 1 0 -0.739533 3.203586 -0.700863 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4181035 0.2408618 0.2243519 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2430.8333012916 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53324 LenP2D= 107276. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 4.96D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000096 -0.000024 0.000036 Ang= -0.01 deg. 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 18570432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 869 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1446 91. Error on total polarization charges = 0.02090 SCF Done: E(RMN15L) = -2255.48956140 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0239 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53324 LenP2D= 107276. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000000826 -0.000059616 -0.000011000 2 16 -0.000025236 0.000002133 0.000028839 3 16 0.000082226 -0.000007284 -0.000022641 4 16 0.000029389 0.000021980 -0.000017083 5 16 -0.000069103 0.000026118 0.000048372 6 7 -0.000051104 0.000080363 0.000007739 7 7 0.000006286 -0.000000247 0.000006393 8 8 0.000003017 0.000000448 -0.000006316 9 7 -0.000021673 -0.000057927 0.000021362 10 6 -0.000023823 -0.000157897 -0.000063989 11 1 -0.000001786 0.000023170 0.000024891 12 1 0.000015097 0.000031976 -0.000013496 13 6 0.000042566 0.000133311 0.000049960 14 1 0.000023474 -0.000030729 -0.000026310 15 1 -0.000013391 -0.000016246 0.000004139 16 6 0.000000689 0.000012401 -0.000011489 17 1 0.000012248 0.000002166 0.000014885 18 1 -0.000002725 -0.000003510 -0.000014563 19 1 -0.000020031 0.000000613 0.000005918 20 6 0.000015299 0.000029495 -0.000031733 21 1 0.000001593 -0.000015603 -0.000007842 22 1 -0.000001972 0.000004273 0.000004209 23 1 0.000004396 -0.000007371 0.000014654 24 6 0.000012965 0.000000169 0.000001033 25 1 -0.000010335 -0.000002579 -0.000014147 26 1 -0.000002443 0.000004710 -0.000004693 27 6 0.000044108 -0.000014573 0.000017830 28 1 -0.000005154 -0.000016518 -0.000002118 29 1 -0.000017959 -0.000004602 -0.000017699 30 6 -0.000033721 -0.000002413 0.000006331 31 1 0.000010566 0.000024220 0.000002888 32 1 0.000006399 0.000000262 0.000007651 33 6 -0.000007041 0.000022779 -0.000024288 34 1 -0.000010542 -0.000020315 0.000015039 35 1 -0.000010967 0.000011572 0.000010807 36 6 0.000006782 -0.000023190 0.000011187 37 1 -0.000001308 -0.000001035 -0.000002273 38 1 -0.000002158 0.000013318 -0.000011527 39 1 0.000014546 -0.000003820 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157897 RMS 0.000030091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080820 RMS 0.000012564 Search for a local minimum. Step number 25 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 DE= -4.97D-07 DEPred=-4.92D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.13D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 0 1 0 Eigenvalues --- 0.00393 0.00529 0.00656 0.00698 0.00863 Eigenvalues --- 0.00898 0.01048 0.01406 0.01501 0.02014 Eigenvalues --- 0.02301 0.02598 0.02705 0.02992 0.03467 Eigenvalues --- 0.03691 0.04221 0.04598 0.04997 0.05114 Eigenvalues --- 0.05369 0.05619 0.05668 0.05861 0.05968 Eigenvalues --- 0.06001 0.06094 0.06198 0.06261 0.06366 Eigenvalues --- 0.06628 0.06685 0.07015 0.07151 0.07206 Eigenvalues --- 0.07519 0.07591 0.07829 0.08326 0.08550 Eigenvalues --- 0.08656 0.08886 0.09006 0.09132 0.09313 Eigenvalues --- 0.09640 0.09786 0.09918 0.10051 0.10452 Eigenvalues --- 0.11315 0.11650 0.12056 0.13335 0.14415 Eigenvalues --- 0.15052 0.15620 0.15857 0.15970 0.15995 Eigenvalues --- 0.16024 0.16045 0.16070 0.16151 0.16203 Eigenvalues --- 0.16476 0.16745 0.17051 0.17279 0.18176 Eigenvalues --- 0.19808 0.20885 0.21511 0.23669 0.24364 Eigenvalues --- 0.31335 0.32116 0.32968 0.33297 0.35108 Eigenvalues --- 0.36344 0.37278 0.37628 0.38317 0.39275 Eigenvalues --- 0.42471 0.45899 0.48908 0.50245 0.52067 Eigenvalues --- 0.52231 0.53034 0.53215 0.53344 0.53404 Eigenvalues --- 0.53533 0.53592 0.53872 0.53968 0.54004 Eigenvalues --- 0.54364 0.54726 0.54854 0.55016 0.55096 Eigenvalues --- 0.55158 0.55510 0.55625 0.55819 0.56042 Eigenvalues --- 0.69642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.79750973D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61090 -0.54625 -0.17859 0.11817 0.00862 RFO-DIIS coefs: -0.00110 -0.01373 0.00237 -0.00040 Iteration 1 RMS(Cart)= 0.00025167 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33892 0.00002 0.00016 0.00006 0.00021 4.33913 R2 4.35135 -0.00002 -0.00025 -0.00009 -0.00035 4.35100 R3 4.40430 0.00000 0.00010 0.00005 0.00015 4.40445 R4 4.45161 0.00000 0.00013 -0.00002 0.00011 4.45172 R5 3.18759 -0.00000 -0.00000 -0.00000 -0.00001 3.18759 R6 4.11254 -0.00003 -0.00015 -0.00021 -0.00036 4.11219 R7 4.08657 0.00008 0.00041 0.00032 0.00073 4.08731 R8 3.78053 -0.00001 0.00013 -0.00004 0.00009 3.78062 R9 2.81370 -0.00003 -0.00023 -0.00000 -0.00023 2.81347 R10 2.84413 0.00002 -0.00008 0.00010 0.00002 2.84415 R11 2.81059 0.00000 -0.00006 0.00003 -0.00003 2.81056 R12 2.80688 -0.00002 0.00002 -0.00006 -0.00003 2.80685 R13 2.82052 0.00000 0.00001 -0.00001 -0.00001 2.82051 R14 2.83013 0.00001 -0.00006 0.00005 -0.00001 2.83012 R15 2.82415 0.00003 0.00024 -0.00001 0.00024 2.82438 R16 2.80879 -0.00002 -0.00002 -0.00008 -0.00009 2.80870 R17 2.81007 -0.00004 -0.00006 -0.00001 -0.00007 2.80999 R18 2.08624 0.00003 -0.00000 0.00008 0.00007 2.08632 R19 2.09419 0.00004 0.00009 0.00005 0.00015 2.09434 R20 2.88324 -0.00006 -0.00024 -0.00006 -0.00030 2.88294 R21 2.07679 0.00004 0.00001 0.00008 0.00009 2.07688 R22 2.08460 -0.00000 0.00002 -0.00000 0.00002 2.08462 R23 2.07914 -0.00002 -0.00006 0.00001 -0.00004 2.07910 R24 2.07824 -0.00001 -0.00010 0.00004 -0.00006 2.07818 R25 2.09224 -0.00002 -0.00007 0.00002 -0.00005 2.09219 R26 2.07680 -0.00002 0.00000 -0.00001 -0.00001 2.07679 R27 2.07622 -0.00000 -0.00004 0.00004 0.00000 2.07622 R28 2.09262 -0.00001 -0.00010 0.00004 -0.00006 2.09256 R29 2.08076 -0.00001 -0.00006 0.00002 -0.00003 2.08073 R30 2.09433 -0.00000 -0.00001 0.00002 0.00001 2.09434 R31 2.88684 -0.00002 -0.00006 0.00003 -0.00003 2.88681 R32 2.07640 -0.00001 -0.00005 0.00003 -0.00001 2.07639 R33 2.08348 -0.00002 -0.00005 -0.00000 -0.00005 2.08343 R34 2.08291 -0.00003 -0.00001 -0.00002 -0.00003 2.08288 R35 2.09549 -0.00001 -0.00007 0.00003 -0.00004 2.09546 R36 2.88363 -0.00001 0.00002 -0.00001 0.00001 2.88364 R37 2.07801 -0.00002 -0.00007 0.00001 -0.00006 2.07795 R38 2.08372 -0.00002 -0.00002 0.00000 -0.00002 2.08370 R39 2.09082 -0.00000 -0.00006 0.00004 -0.00002 2.09080 R40 2.07716 -0.00002 -0.00006 0.00002 -0.00004 2.07712 R41 2.07770 -0.00001 -0.00003 0.00002 -0.00001 2.07769 A1 1.62972 0.00000 0.00005 0.00000 0.00005 1.62977 A2 1.63181 -0.00001 -0.00011 -0.00012 -0.00022 1.63159 A3 2.84171 -0.00001 -0.00011 -0.00006 -0.00017 2.84154 A4 1.83733 0.00000 0.00006 -0.00001 0.00005 1.83738 A5 2.80563 0.00000 -0.00006 0.00012 0.00007 2.80570 A6 1.62474 0.00000 0.00001 0.00014 0.00015 1.62488 A7 1.85589 -0.00001 0.00008 -0.00003 0.00006 1.85594 A8 1.32068 -0.00000 0.00000 -0.00000 0.00000 1.32068 A9 1.55547 0.00000 -0.00000 -0.00003 -0.00003 1.55544 A10 1.53782 0.00001 -0.00000 -0.00002 -0.00002 1.53780 A11 1.89875 0.00001 -0.00004 0.00004 -0.00000 1.89874 A12 1.95311 -0.00001 -0.00003 0.00001 -0.00002 1.95308 A13 1.79097 0.00001 -0.00002 0.00010 0.00008 1.79105 A14 1.79023 -0.00000 -0.00007 -0.00003 -0.00010 1.79013 A15 1.89518 0.00001 0.00003 0.00001 0.00004 1.89523 A16 1.94365 -0.00000 -0.00008 -0.00003 -0.00012 1.94353 A17 1.89550 -0.00001 -0.00002 -0.00005 -0.00007 1.89543 A18 1.93731 -0.00002 -0.00009 0.00009 -0.00000 1.93730 A19 1.89472 0.00001 0.00019 -0.00002 0.00017 1.89489 A20 1.89647 0.00000 -0.00002 -0.00001 -0.00002 1.89644 A21 1.91079 -0.00000 -0.00005 0.00005 0.00000 1.91079 A22 1.78556 0.00001 -0.00002 0.00001 -0.00001 1.78555 A23 2.02627 -0.00000 -0.00013 0.00005 -0.00008 2.02619 A24 1.89353 -0.00000 0.00007 -0.00008 -0.00001 1.89353 A25 1.90870 0.00001 -0.00004 0.00003 -0.00001 1.90869 A26 1.93262 -0.00000 0.00019 -0.00008 0.00011 1.93273 A27 1.89344 -0.00001 0.00014 -0.00027 -0.00012 1.89332 A28 1.93877 0.00001 -0.00011 0.00000 -0.00011 1.93866 A29 1.88502 -0.00002 -0.00024 0.00003 -0.00021 1.88480 A30 1.86363 -0.00001 0.00009 -0.00010 -0.00001 1.86362 A31 1.92428 -0.00001 -0.00000 0.00006 0.00005 1.92433 A32 1.93458 0.00003 0.00015 0.00003 0.00018 1.93476 A33 1.89218 -0.00000 -0.00023 -0.00003 -0.00026 1.89191 A34 1.92247 0.00001 0.00008 0.00007 0.00015 1.92262 A35 1.92533 -0.00002 -0.00009 -0.00002 -0.00011 1.92521 A36 1.93110 0.00001 0.00002 -0.00010 -0.00008 1.93102 A37 1.91314 -0.00001 -0.00011 -0.00012 -0.00024 1.91290 A38 1.92131 -0.00002 -0.00028 0.00010 -0.00018 1.92113 A39 1.93890 -0.00000 0.00013 0.00002 0.00015 1.93905 A40 1.90808 0.00002 0.00012 0.00006 0.00018 1.90826 A41 1.84970 0.00001 0.00012 0.00006 0.00018 1.84988 A42 1.89902 0.00001 -0.00004 0.00009 0.00005 1.89907 A43 1.90438 0.00001 0.00009 -0.00007 0.00002 1.90440 A44 1.92321 0.00000 -0.00002 0.00004 0.00002 1.92323 A45 1.90808 -0.00001 -0.00002 -0.00004 -0.00006 1.90802 A46 1.90986 -0.00000 -0.00003 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A65 1.85170 0.00000 0.00003 -0.00003 0.00000 1.85170 A66 1.86404 -0.00000 -0.00003 0.00002 -0.00001 1.86403 A67 1.92761 0.00001 -0.00003 0.00004 0.00001 1.92762 A68 1.94140 -0.00001 -0.00001 0.00004 0.00002 1.94142 A69 1.89094 0.00000 0.00004 0.00003 0.00006 1.89100 A70 1.92271 0.00002 0.00003 0.00002 0.00006 1.92277 A71 1.91592 -0.00001 -0.00000 -0.00014 -0.00014 1.91579 A72 1.94301 0.00003 0.00020 -0.00011 0.00009 1.94310 A73 1.90450 -0.00002 0.00001 -0.00004 -0.00004 1.90447 A74 1.91344 -0.00000 -0.00012 0.00009 -0.00003 1.91342 A75 1.93967 -0.00001 -0.00004 0.00009 0.00004 1.93972 A76 1.90894 -0.00001 -0.00007 0.00001 -0.00007 1.90887 A77 1.85201 0.00001 0.00003 -0.00003 -0.00000 1.85201 A78 1.91670 -0.00000 -0.00000 -0.00001 -0.00002 1.91668 A79 1.89816 0.00000 -0.00002 0.00001 -0.00002 1.89814 A80 1.90836 0.00001 0.00004 0.00005 0.00009 1.90845 A81 1.91693 -0.00000 -0.00001 -0.00000 -0.00001 1.91692 A82 1.91800 -0.00000 -0.00002 -0.00001 -0.00003 1.91797 A83 1.90551 -0.00000 0.00001 -0.00002 -0.00002 1.90549 D1 0.38461 -0.00000 0.00018 -0.00001 0.00017 0.38477 D2 -3.07100 0.00000 0.00009 0.00008 0.00018 -3.07082 D3 2.33830 0.00001 0.00023 0.00042 0.00065 2.33896 D4 -1.49944 0.00000 0.00007 0.00002 0.00009 -1.49935 D5 0.08213 -0.00000 -0.00011 -0.00008 -0.00019 0.08194 D6 -1.85076 -0.00000 0.00015 0.00015 0.00030 -1.85045 D7 -2.78148 0.00001 -0.00002 -0.00007 -0.00009 -2.78157 D8 1.94949 0.00000 -0.00002 -0.00009 -0.00011 1.94938 D9 -1.00708 -0.00001 -0.00012 0.00004 -0.00009 -1.00717 D10 3.13784 -0.00000 0.00002 -0.00006 -0.00004 3.13780 D11 1.05018 0.00000 0.00011 -0.00001 0.00010 1.05028 D12 0.92547 -0.00001 -0.00036 -0.00017 -0.00054 0.92494 D13 -1.21279 -0.00000 -0.00022 -0.00027 -0.00049 -1.21328 D14 2.98274 0.00000 -0.00013 -0.00021 -0.00035 2.98239 D15 1.89853 -0.00002 -0.00018 0.00006 -0.00012 1.89840 D16 -0.23974 -0.00001 -0.00003 -0.00004 -0.00007 -0.23981 D17 -2.32740 -0.00001 0.00005 0.00002 0.00007 -2.32733 D18 -2.84398 -0.00002 -0.00018 0.00005 -0.00014 -2.84412 D19 1.30094 -0.00000 -0.00003 -0.00005 -0.00009 1.30085 D20 -0.78672 -0.00000 0.00005 0.00000 0.00005 -0.78667 D21 -2.73031 -0.00000 -0.00008 -0.00036 -0.00044 -2.73075 D22 1.54700 -0.00000 -0.00013 -0.00030 -0.00043 1.54657 D23 -0.55930 0.00000 -0.00027 -0.00024 -0.00052 -0.55982 D24 -0.77591 0.00001 -0.00002 0.00005 0.00003 -0.77588 D25 -2.78179 0.00001 -0.00007 0.00011 0.00004 -2.78175 D26 1.39509 0.00002 -0.00021 0.00017 -0.00004 1.39505 D27 2.64210 0.00001 0.00006 -0.00001 0.00006 2.64216 D28 0.63622 0.00001 0.00001 0.00005 0.00007 0.63629 D29 -1.47008 0.00001 -0.00013 0.00011 -0.00002 -1.47010 D30 1.07871 0.00000 0.00006 0.00002 0.00008 1.07879 D31 -0.92718 0.00001 0.00001 0.00008 0.00009 -0.92708 D32 -3.03348 0.00001 -0.00013 0.00014 0.00001 -3.03347 D33 -0.77165 -0.00000 -0.00019 0.00006 -0.00012 -0.77178 D34 -0.55269 0.00001 0.00004 0.00017 0.00021 -0.55247 D35 0.76762 -0.00000 0.00008 -0.00014 -0.00006 0.76756 D36 1.10235 0.00001 0.00038 0.00001 0.00039 1.10274 D37 -3.12877 -0.00000 0.00015 -0.00005 0.00010 -3.12867 D38 -0.99178 -0.00002 0.00013 -0.00002 0.00011 -0.99167 D39 -3.03873 0.00001 0.00023 0.00004 0.00028 -3.03846 D40 -0.98666 -0.00000 0.00000 -0.00002 -0.00002 -0.98668 D41 1.15032 -0.00002 -0.00001 0.00001 -0.00000 1.15032 D42 -0.95541 0.00001 0.00028 0.00008 0.00035 -0.95505 D43 1.09666 -0.00000 0.00005 0.00001 0.00006 1.09672 D44 -3.04954 -0.00002 0.00003 0.00004 0.00007 -3.04946 D45 -0.21022 0.00001 0.00003 0.00004 0.00007 -0.21015 D46 1.94250 -0.00000 -0.00037 0.00008 -0.00029 1.94221 D47 -2.32166 0.00000 -0.00037 0.00007 -0.00030 -2.32196 D48 -2.32405 0.00000 0.00011 -0.00002 0.00009 -2.32395 D49 -0.17132 -0.00001 -0.00029 0.00002 -0.00027 -0.17159 D50 1.84770 -0.00000 -0.00029 0.00001 -0.00028 1.84742 D51 1.87686 -0.00000 -0.00005 -0.00005 -0.00010 1.87676 D52 -2.25360 -0.00001 -0.00046 -0.00000 -0.00046 -2.25406 D53 -0.23458 -0.00001 -0.00045 -0.00002 -0.00047 -0.23505 D54 -3.08210 -0.00001 0.00044 -0.00002 0.00042 -3.08169 D55 1.10295 -0.00000 0.00046 -0.00001 0.00045 1.10340 D56 -0.97633 -0.00001 0.00044 -0.00002 0.00043 -0.97591 D57 -1.02455 0.00001 0.00057 -0.00004 0.00053 -1.02402 D58 -3.12268 0.00001 0.00060 -0.00003 0.00056 -3.12212 D59 1.08122 0.00001 0.00057 -0.00004 0.00054 1.08176 D60 1.08419 0.00000 0.00056 0.00005 0.00061 1.08480 D61 -1.01394 0.00000 0.00059 0.00006 0.00064 -1.01329 D62 -3.09322 0.00000 0.00057 0.00005 0.00062 -3.09260 D63 1.27756 -0.00001 -0.00037 -0.00012 -0.00049 1.27707 D64 -0.80302 -0.00000 -0.00038 -0.00008 -0.00046 -0.80348 D65 -2.91167 -0.00000 -0.00044 -0.00004 -0.00048 -2.91216 D66 -3.07014 -0.00000 -0.00039 -0.00011 -0.00050 -3.07064 D67 1.13246 0.00000 -0.00040 -0.00008 -0.00047 1.13199 D68 -0.97619 -0.00000 -0.00046 -0.00004 -0.00050 -0.97668 D69 -0.96051 -0.00001 -0.00014 -0.00024 -0.00038 -0.96089 D70 -3.04109 -0.00000 -0.00015 -0.00020 -0.00035 -3.04144 D71 1.13344 -0.00001 -0.00021 -0.00016 -0.00037 1.13306 D72 1.11513 -0.00000 0.00010 -0.00001 0.00009 1.11522 D73 -3.11642 0.00000 0.00010 0.00000 0.00010 -3.11632 D74 -0.99093 -0.00000 0.00005 -0.00004 0.00000 -0.99093 D75 -0.90332 0.00000 0.00014 -0.00004 0.00010 -0.90322 D76 1.14832 0.00000 0.00013 -0.00003 0.00010 1.14842 D77 -3.00938 -0.00000 0.00008 -0.00008 0.00001 -3.00937 D78 -2.99809 -0.00000 0.00003 0.00002 0.00005 -2.99805 D79 -0.94646 0.00000 0.00003 0.00003 0.00006 -0.94640 D80 1.17903 -0.00000 -0.00002 -0.00002 -0.00004 1.17899 D81 -0.28629 0.00001 0.00016 -0.00002 0.00014 -0.28616 D82 1.86091 0.00001 0.00024 -0.00001 0.00022 1.86114 D83 -2.40086 0.00000 0.00020 -0.00002 0.00018 -2.40068 D84 1.88578 0.00001 -0.00004 0.00011 0.00007 1.88585 D85 -2.25020 0.00001 0.00004 0.00012 0.00016 -2.25004 D86 -0.22878 0.00000 0.00001 0.00011 0.00011 -0.22867 D87 -2.31172 0.00000 0.00014 -0.00002 0.00012 -2.31160 D88 -0.16451 0.00000 0.00022 -0.00001 0.00021 -0.16430 D89 1.85690 -0.00000 0.00018 -0.00002 0.00017 1.85706 D90 1.85600 0.00003 0.00025 0.00015 0.00040 1.85640 D91 -2.28299 0.00002 0.00035 0.00002 0.00037 -2.28262 D92 -0.25495 0.00001 0.00027 0.00008 0.00035 -0.25461 D93 -2.35782 0.00001 -0.00002 0.00001 -0.00000 -2.35783 D94 -0.21363 -0.00000 0.00008 -0.00011 -0.00003 -0.21366 D95 1.81441 -0.00001 0.00000 -0.00006 -0.00005 1.81436 D96 -0.95665 -0.00000 -0.00031 -0.00002 -0.00033 -0.95697 D97 -3.03671 -0.00000 -0.00025 -0.00000 -0.00025 -3.03696 D98 1.13647 0.00000 -0.00020 -0.00001 -0.00021 1.13626 D99 -3.05970 0.00000 -0.00012 0.00012 0.00000 -3.05970 D100 1.14342 0.00000 -0.00006 0.00014 0.00008 1.14350 D101 -0.96659 0.00000 -0.00001 0.00013 0.00012 -0.96647 D102 -3.00093 0.00000 -0.00005 0.00027 0.00022 -3.00071 D103 -0.94832 0.00001 -0.00004 0.00034 0.00029 -0.94802 D104 1.18367 -0.00001 -0.00007 0.00021 0.00014 1.18382 D105 -0.92650 -0.00001 -0.00009 -0.00004 -0.00013 -0.92663 D106 1.12611 -0.00001 -0.00008 0.00003 -0.00005 1.12606 D107 -3.02508 -0.00002 -0.00011 -0.00010 -0.00020 -3.02528 D108 0.86335 0.00001 0.00006 -0.00015 -0.00010 0.86325 D109 -1.26580 0.00002 0.00010 0.00006 0.00016 -1.26564 D110 2.98213 0.00000 -0.00020 -0.00006 -0.00026 2.98188 D111 -1.19528 -0.00001 -0.00020 -0.00009 -0.00029 -1.19557 D112 2.95875 0.00001 -0.00016 0.00013 -0.00004 2.95872 D113 0.92350 -0.00001 -0.00046 0.00001 -0.00045 0.92305 D114 2.99972 0.00000 0.00009 -0.00008 0.00001 2.99974 D115 0.87058 0.00002 0.00013 0.00014 0.00027 0.87084 D116 -1.16468 -0.00000 -0.00017 0.00002 -0.00015 -1.16482 D117 0.84410 -0.00001 -0.00002 -0.00001 -0.00002 0.84408 D118 -1.28969 -0.00000 0.00030 -0.00008 0.00021 -1.28948 D119 2.96052 -0.00000 0.00031 -0.00003 0.00028 2.96080 D120 -1.22508 -0.00000 0.00003 -0.00001 0.00002 -1.22506 D121 2.92432 0.00000 0.00034 -0.00009 0.00025 2.92457 D122 0.89134 0.00001 0.00036 -0.00003 0.00032 0.89166 D123 2.97517 -0.00001 0.00005 -0.00008 -0.00003 2.97514 D124 0.84137 -0.00000 0.00036 -0.00015 0.00021 0.84158 D125 -1.19160 0.00000 0.00037 -0.00010 0.00028 -1.19133 D126 0.84679 -0.00001 -0.00014 -0.00002 -0.00016 0.84663 D127 -1.28014 -0.00000 -0.00025 0.00005 -0.00020 -1.28034 D128 2.96399 0.00000 -0.00021 0.00003 -0.00018 2.96381 D129 -1.21674 -0.00001 -0.00012 -0.00008 -0.00020 -1.21694 D130 2.93951 0.00000 -0.00023 -0.00001 -0.00024 2.93927 D131 0.90045 0.00000 -0.00019 -0.00003 -0.00022 0.90024 D132 2.98554 -0.00001 -0.00018 -0.00005 -0.00023 2.98531 D133 0.85861 -0.00000 -0.00029 0.00002 -0.00027 0.85834 D134 -1.18045 -0.00000 -0.00025 0.00001 -0.00025 -1.18069 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001180 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.333019D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2961 -DE/DX = 0.0 ! ! R2 R(1,3) 2.3026 -DE/DX = 0.0 ! ! R3 R(1,6) 2.3307 -DE/DX = 0.0 ! ! R4 R(1,7) 2.3557 -DE/DX = 0.0 ! ! R5 R(1,8) 1.6868 -DE/DX = 0.0 ! ! R6 R(2,4) 2.1763 -DE/DX = 0.0 ! ! R7 R(3,5) 2.1625 -DE/DX = 0.0001 ! ! R8 R(4,5) 2.0006 -DE/DX = 0.0 ! ! R9 R(6,10) 1.4889 -DE/DX = 0.0 ! ! R10 R(6,27) 1.505 -DE/DX = 0.0 ! ! R11 R(6,36) 1.4873 -DE/DX = 0.0 ! ! R12 R(7,16) 1.4853 -DE/DX = 0.0 ! ! R13 R(7,24) 1.4926 -DE/DX = 0.0 ! ! R14 R(7,33) 1.4976 -DE/DX = 0.0 ! ! R15 R(9,13) 1.4945 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4863 -DE/DX = 0.0 ! ! R17 R(9,30) 1.487 -DE/DX = 0.0 ! ! R18 R(10,11) 1.104 -DE/DX = 0.0 ! ! R19 R(10,12) 1.1082 -DE/DX = 0.0 ! ! R20 R(10,13) 1.5257 -DE/DX = -0.0001 ! ! R21 R(13,14) 1.099 -DE/DX = 0.0 ! ! R22 R(13,15) 1.1031 -DE/DX = 0.0 ! ! R23 R(16,17) 1.1002 -DE/DX = 0.0 ! ! R24 R(16,18) 1.0998 -DE/DX = 0.0 ! ! R25 R(16,19) 1.1072 -DE/DX = 0.0 ! ! R26 R(20,21) 1.099 -DE/DX = 0.0 ! ! R27 R(20,22) 1.0987 -DE/DX = 0.0 ! ! R28 R(20,23) 1.1074 -DE/DX = 0.0 ! ! R29 R(24,25) 1.1011 -DE/DX = 0.0 ! ! R30 R(24,26) 1.1083 -DE/DX = 0.0 ! ! R31 R(24,27) 1.5276 -DE/DX = 0.0 ! ! R32 R(27,28) 1.0988 -DE/DX = 0.0 ! ! R33 R(27,29) 1.1025 -DE/DX = 0.0 ! ! R34 R(30,31) 1.1022 -DE/DX = 0.0 ! ! R35 R(30,32) 1.1089 -DE/DX = 0.0 ! ! R36 R(30,33) 1.5259 -DE/DX = 0.0 ! ! R37 R(33,34) 1.0996 -DE/DX = 0.0 ! ! R38 R(33,35) 1.1027 -DE/DX = 0.0 ! ! R39 R(36,37) 1.1064 -DE/DX = 0.0 ! ! R40 R(36,38) 1.0992 -DE/DX = 0.0 ! ! R41 R(36,39) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,3) 93.3762 -DE/DX = 0.0 ! ! A2 A(2,1,6) 93.4961 -DE/DX = 0.0 ! ! A3 A(2,1,7) 162.8179 -DE/DX = 0.0 ! ! A4 A(2,1,8) 105.2713 -DE/DX = 0.0 ! ! A5 A(3,1,6) 160.7507 -DE/DX = 0.0 ! ! A6 A(3,1,7) 93.0905 -DE/DX = 0.0 ! ! A7 A(3,1,8) 106.3344 -DE/DX = 0.0 ! ! A8 A(6,1,7) 75.6695 -DE/DX = 0.0 ! ! A9 A(6,1,8) 89.1218 -DE/DX = 0.0 ! ! A10 A(7,1,8) 88.1108 -DE/DX = 0.0 ! ! A11 A(1,2,4) 108.7902 -DE/DX = 0.0 ! ! A12 A(1,3,5) 111.9048 -DE/DX = 0.0 ! ! A13 A(2,4,5) 102.6153 -DE/DX = 0.0 ! ! A14 A(3,5,4) 102.5725 -DE/DX = 0.0 ! ! A15 A(1,6,10) 108.5858 -DE/DX = 0.0 ! ! A16 A(1,6,27) 111.3628 -DE/DX = 0.0 ! ! A17 A(1,6,36) 108.6039 -DE/DX = 0.0 ! ! A18 A(10,6,27) 110.9995 -DE/DX = 0.0 ! ! A19 A(10,6,36) 108.5594 -DE/DX = 0.0 ! ! A20 A(27,6,36) 108.6596 -DE/DX = 0.0 ! ! A21 A(1,7,16) 109.48 -DE/DX = 0.0 ! ! A22 A(1,7,24) 102.3051 -DE/DX = 0.0 ! ! A23 A(1,7,33) 116.0964 -DE/DX = 0.0 ! ! A24 A(16,7,24) 108.4914 -DE/DX = 0.0 ! ! A25 A(16,7,33) 109.3603 -DE/DX = 0.0 ! ! A26 A(24,7,33) 110.731 -DE/DX = 0.0 ! ! A27 A(13,9,20) 108.4862 -DE/DX = 0.0 ! ! A28 A(13,9,30) 111.0836 -DE/DX = 0.0 ! ! A29 A(20,9,30) 108.0034 -DE/DX = 0.0 ! ! A30 A(6,10,11) 106.778 -DE/DX = 0.0 ! ! A31 A(6,10,12) 110.253 -DE/DX = 0.0 ! ! A32 A(6,10,13) 110.8434 -DE/DX = 0.0 ! ! A33 A(11,10,12) 108.4136 -DE/DX = 0.0 ! ! A34 A(11,10,13) 110.1495 -DE/DX = 0.0 ! ! A35 A(12,10,13) 110.313 -DE/DX = 0.0 ! ! A36 A(9,13,10) 110.6437 -DE/DX = 0.0 ! ! A37 A(9,13,14) 109.6148 -DE/DX = 0.0 ! ! A38 A(9,13,15) 110.083 -DE/DX = 0.0 ! ! A39 A(10,13,14) 111.0908 -DE/DX = 0.0 ! ! A40 A(10,13,15) 109.3249 -DE/DX = 0.0 ! ! A41 A(14,13,15) 105.9799 -DE/DX = 0.0 ! ! A42 A(7,16,17) 108.8059 -DE/DX = 0.0 ! ! A43 A(7,16,18) 109.1128 -DE/DX = 0.0 ! ! A44 A(7,16,19) 110.192 -DE/DX = 0.0 ! ! A45 A(17,16,18) 109.325 -DE/DX = 0.0 ! ! A46 A(17,16,19) 109.427 -DE/DX = 0.0 ! ! A47 A(18,16,19) 109.9554 -DE/DX = 0.0 ! ! A48 A(9,20,21) 109.0312 -DE/DX = 0.0 ! ! A49 A(9,20,22) 109.7654 -DE/DX = 0.0 ! ! A50 A(9,20,23) 109.5766 -DE/DX = 0.0 ! ! A51 A(21,20,22) 108.8728 -DE/DX = 0.0 ! ! A52 A(21,20,23) 109.5785 -DE/DX = 0.0 ! ! A53 A(22,20,23) 109.9968 -DE/DX = 0.0 ! ! A54 A(7,24,25) 106.8288 -DE/DX = 0.0 ! ! A55 A(7,24,26) 110.1009 -DE/DX = 0.0 ! ! A56 A(7,24,27) 111.4569 -DE/DX = 0.0 ! ! A57 A(25,24,26) 108.4364 -DE/DX = 0.0 ! ! A58 A(25,24,27) 110.3944 -DE/DX = 0.0 ! ! A59 A(26,24,27) 109.5486 -DE/DX = 0.0 ! ! A60 A(6,27,24) 112.0522 -DE/DX = 0.0 ! ! A61 A(6,27,28) 109.0968 -DE/DX = 0.0 ! ! A62 A(6,27,29) 109.4483 -DE/DX = 0.0 ! ! A63 A(24,27,28) 111.0115 -DE/DX = 0.0 ! ! A64 A(24,27,29) 108.9538 -DE/DX = 0.0 ! ! A65 A(28,27,29) 106.0944 -DE/DX = 0.0 ! ! A66 A(9,30,31) 106.8018 -DE/DX = 0.0 ! ! A67 A(9,30,32) 110.444 -DE/DX = 0.0 ! ! A68 A(9,30,33) 111.2338 -DE/DX = 0.0 ! ! A69 A(31,30,32) 108.3427 -DE/DX = 0.0 ! ! A70 A(31,30,33) 110.1633 -DE/DX = 0.0 ! ! A71 A(32,30,33) 109.7744 -DE/DX = 0.0 ! ! A72 A(7,33,30) 111.3263 -DE/DX = 0.0 ! ! A73 A(7,33,34) 109.1201 -DE/DX = 0.0 ! ! A74 A(7,33,35) 109.6323 -DE/DX = 0.0 ! ! A75 A(30,33,34) 111.135 -DE/DX = 0.0 ! ! A76 A(30,33,35) 109.3741 -DE/DX = 0.0 ! ! A77 A(34,33,35) 106.1124 -DE/DX = 0.0 ! ! A78 A(6,36,37) 109.8189 -DE/DX = 0.0 ! ! A79 A(6,36,38) 108.7566 -DE/DX = 0.0 ! ! A80 A(6,36,39) 109.3408 -DE/DX = 0.0 ! ! A81 A(37,36,38) 109.8319 -DE/DX = 0.0 ! ! A82 A(37,36,39) 109.893 -DE/DX = 0.0 ! ! A83 A(38,36,39) 109.1774 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 22.0362 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -175.9554 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) 133.9748 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) -85.9116 -DE/DX = 0.0 ! ! D5 D(2,1,3,5) 4.7058 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -106.0405 -DE/DX = 0.0 ! ! D7 D(7,1,3,5) -159.367 -DE/DX = 0.0 ! ! D8 D(8,1,3,5) 111.6976 -DE/DX = 0.0 ! ! D9 D(2,1,6,10) -57.7015 -DE/DX = 0.0 ! ! D10 D(2,1,6,27) 179.785 -DE/DX = 0.0 ! ! D11 D(2,1,6,36) 60.171 -DE/DX = 0.0 ! ! D12 D(3,1,6,10) 53.0258 -DE/DX = 0.0 ! ! D13 D(3,1,6,27) -69.4877 -DE/DX = 0.0 ! ! D14 D(3,1,6,36) 170.8982 -DE/DX = 0.0 ! ! D15 D(7,1,6,10) 108.7775 -DE/DX = 0.0 ! ! D16 D(7,1,6,27) -13.736 -DE/DX = 0.0 ! ! D17 D(7,1,6,36) -133.3501 -DE/DX = 0.0 ! ! D18 D(8,1,6,10) -162.9481 -DE/DX = 0.0 ! ! D19 D(8,1,6,27) 74.5383 -DE/DX = 0.0 ! ! D20 D(8,1,6,36) -45.0757 -DE/DX = 0.0 ! ! D21 D(2,1,7,16) -156.435 -DE/DX = 0.0 ! ! D22 D(2,1,7,24) 88.6365 -DE/DX = 0.0 ! ! D23 D(2,1,7,33) -32.0457 -DE/DX = 0.0 ! ! D24 D(3,1,7,16) -44.4564 -DE/DX = 0.0 ! ! D25 D(3,1,7,24) -159.3849 -DE/DX = 0.0 ! ! D26 D(3,1,7,33) 79.9329 -DE/DX = 0.0 ! ! D27 D(6,1,7,16) 151.3812 -DE/DX = 0.0 ! ! D28 D(6,1,7,24) 36.4527 -DE/DX = 0.0 ! ! D29 D(6,1,7,33) -84.2295 -DE/DX = 0.0 ! ! D30 D(8,1,7,16) 61.8053 -DE/DX = 0.0 ! ! D31 D(8,1,7,24) -53.1232 -DE/DX = 0.0 ! ! D32 D(8,1,7,33) -173.8054 -DE/DX = 0.0 ! ! D33 D(1,2,4,5) -44.2125 -DE/DX = 0.0 ! ! D34 D(1,3,5,4) -31.6668 -DE/DX = 0.0 ! ! D35 D(2,4,5,3) 43.9816 -DE/DX = 0.0 ! ! D36 D(1,6,10,11) 63.16 -DE/DX = 0.0 ! ! D37 D(1,6,10,12) -179.2651 -DE/DX = 0.0 ! ! D38 D(1,6,10,13) -56.8248 -DE/DX = 0.0 ! ! D39 D(27,6,10,11) -174.1065 -DE/DX = 0.0 ! ! D40 D(27,6,10,12) -56.5316 -DE/DX = 0.0 ! ! D41 D(27,6,10,13) 65.9086 -DE/DX = 0.0 ! ! D42 D(36,6,10,11) -54.7407 -DE/DX = 0.0 ! ! D43 D(36,6,10,12) 62.8342 -DE/DX = 0.0 ! ! D44 D(36,6,10,13) -174.7255 -DE/DX = 0.0 ! ! D45 D(1,6,27,24) -12.0449 -DE/DX = 0.0 ! ! D46 D(1,6,27,28) 111.2971 -DE/DX = 0.0 ! ! D47 D(1,6,27,29) -133.0214 -DE/DX = 0.0 ! ! D48 D(10,6,27,24) -133.1581 -DE/DX = 0.0 ! ! D49 D(10,6,27,28) -9.8161 -DE/DX = 0.0 ! ! D50 D(10,6,27,29) 105.8654 -DE/DX = 0.0 ! ! D51 D(36,6,27,24) 107.5361 -DE/DX = 0.0 ! ! D52 D(36,6,27,28) -129.1219 -DE/DX = 0.0 ! ! D53 D(36,6,27,29) -13.4404 -DE/DX = 0.0 ! ! D54 D(1,6,36,37) -176.5915 -DE/DX = 0.0 ! ! D55 D(1,6,36,38) 63.1945 -DE/DX = 0.0 ! ! D56 D(1,6,36,39) -55.9398 -DE/DX = 0.0 ! ! D57 D(10,6,36,37) -58.7022 -DE/DX = 0.0 ! ! D58 D(10,6,36,38) -178.9163 -DE/DX = 0.0 ! ! D59 D(10,6,36,39) 61.9494 -DE/DX = 0.0 ! ! D60 D(27,6,36,37) 62.1197 -DE/DX = 0.0 ! ! D61 D(27,6,36,38) -58.0943 -DE/DX = 0.0 ! ! D62 D(27,6,36,39) -177.2286 -DE/DX = 0.0 ! ! D63 D(1,7,16,17) 73.199 -DE/DX = 0.0 ! ! D64 D(1,7,16,18) -46.0097 -DE/DX = 0.0 ! ! D65 D(1,7,16,19) -166.8266 -DE/DX = 0.0 ! ! D66 D(24,7,16,17) -175.9058 -DE/DX = 0.0 ! ! D67 D(24,7,16,18) 64.8854 -DE/DX = 0.0 ! ! D68 D(24,7,16,19) -55.9315 -DE/DX = 0.0 ! ! D69 D(33,7,16,17) -55.0331 -DE/DX = 0.0 ! ! D70 D(33,7,16,18) -174.2418 -DE/DX = 0.0 ! ! D71 D(33,7,16,19) 64.9413 -DE/DX = 0.0 ! ! D72 D(1,7,24,25) 63.8921 -DE/DX = 0.0 ! ! D73 D(1,7,24,26) -178.5577 -DE/DX = 0.0 ! ! D74 D(1,7,24,27) -56.7761 -DE/DX = 0.0 ! ! D75 D(16,7,24,25) -51.7563 -DE/DX = 0.0 ! ! D76 D(16,7,24,26) 65.7939 -DE/DX = 0.0 ! ! D77 D(16,7,24,27) -172.4245 -DE/DX = 0.0 ! ! D78 D(33,7,24,25) -171.7782 -DE/DX = 0.0 ! ! D79 D(33,7,24,26) -54.228 -DE/DX = 0.0 ! ! D80 D(33,7,24,27) 67.5536 -DE/DX = 0.0 ! ! D81 D(1,7,33,30) -16.4035 -DE/DX = 0.0 ! ! D82 D(1,7,33,34) 106.6224 -DE/DX = 0.0 ! ! D83 D(1,7,33,35) -137.5593 -DE/DX = 0.0 ! ! D84 D(16,7,33,30) 108.0474 -DE/DX = 0.0 ! ! D85 D(16,7,33,34) -128.9267 -DE/DX = 0.0 ! ! D86 D(16,7,33,35) -13.1084 -DE/DX = 0.0 ! ! D87 D(24,7,33,30) -132.4518 -DE/DX = 0.0 ! ! D88 D(24,7,33,34) -9.4259 -DE/DX = 0.0 ! ! D89 D(24,7,33,35) 106.3925 -DE/DX = 0.0 ! ! D90 D(20,9,13,10) 106.3409 -DE/DX = 0.0 ! ! D91 D(20,9,13,14) -130.8058 -DE/DX = 0.0 ! ! D92 D(20,9,13,15) -14.6078 -DE/DX = 0.0 ! ! D93 D(30,9,13,10) -135.0934 -DE/DX = 0.0 ! ! D94 D(30,9,13,14) -12.2401 -DE/DX = 0.0 ! ! D95 D(30,9,13,15) 103.958 -DE/DX = 0.0 ! ! D96 D(13,9,20,21) -54.8117 -DE/DX = 0.0 ! ! D97 D(13,9,20,22) -173.9908 -DE/DX = 0.0 ! ! D98 D(13,9,20,23) 65.1147 -DE/DX = 0.0 ! ! D99 D(30,9,20,21) -175.3079 -DE/DX = 0.0 ! ! D100 D(30,9,20,22) 65.513 -DE/DX = 0.0 ! ! D101 D(30,9,20,23) -55.3814 -DE/DX = 0.0 ! ! D102 D(13,9,30,31) -171.9408 -DE/DX = 0.0 ! ! D103 D(13,9,30,32) -54.3347 -DE/DX = 0.0 ! ! D104 D(13,9,30,33) 67.8195 -DE/DX = 0.0 ! ! D105 D(20,9,30,31) -53.0845 -DE/DX = 0.0 ! ! D106 D(20,9,30,32) 64.5216 -DE/DX = 0.0 ! ! D107 D(20,9,30,33) -173.3242 -DE/DX = 0.0 ! ! D108 D(6,10,13,9) 49.4663 -DE/DX = 0.0 ! ! D109 D(6,10,13,14) -72.525 -DE/DX = 0.0 ! ! D110 D(6,10,13,15) 170.8637 -DE/DX = 0.0 ! ! D111 D(11,10,13,9) -68.4847 -DE/DX = 0.0 ! ! D112 D(11,10,13,14) 169.5241 -DE/DX = 0.0 ! ! D113 D(11,10,13,15) 52.9128 -DE/DX = 0.0 ! ! D114 D(12,10,13,9) 171.8716 -DE/DX = 0.0 ! ! D115 D(12,10,13,14) 49.8804 -DE/DX = 0.0 ! ! D116 D(12,10,13,15) -66.731 -DE/DX = 0.0 ! ! D117 D(7,24,27,6) 48.3634 -DE/DX = 0.0 ! ! D118 D(7,24,27,28) -73.894 -DE/DX = 0.0 ! ! D119 D(7,24,27,29) 169.6251 -DE/DX = 0.0 ! ! D120 D(25,24,27,6) -70.1917 -DE/DX = 0.0 ! ! D121 D(25,24,27,28) 167.5509 -DE/DX = 0.0 ! ! D122 D(25,24,27,29) 51.07 -DE/DX = 0.0 ! ! D123 D(26,24,27,6) 170.4644 -DE/DX = 0.0 ! ! D124 D(26,24,27,28) 48.207 -DE/DX = 0.0 ! ! D125 D(26,24,27,29) -68.2739 -DE/DX = 0.0 ! ! D126 D(9,30,33,7) 48.5175 -DE/DX = 0.0 ! ! D127 D(9,30,33,34) -73.3467 -DE/DX = 0.0 ! ! D128 D(9,30,33,35) 169.8241 -DE/DX = 0.0 ! ! D129 D(31,30,33,7) -69.7143 -DE/DX = 0.0 ! ! D130 D(31,30,33,34) 168.4215 -DE/DX = 0.0 ! ! D131 D(31,30,33,35) 51.5923 -DE/DX = 0.0 ! ! D132 D(32,30,33,7) 171.0588 -DE/DX = 0.0 ! ! D133 D(32,30,33,34) 49.1946 -DE/DX = 0.0 ! ! D134 D(32,30,33,35) -67.6346 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.229858 0.320295 18.702068 2 16 0 3.865240 1.628295 20.005461 3 16 0 3.661057 -1.353066 18.499964 4 16 0 2.358987 0.361659 20.934416 5 16 0 1.780742 -0.811593 19.420684 6 7 0 6.641012 2.091607 18.151572 7 7 0 6.519573 -0.497436 16.908406 8 8 0 6.415913 -0.265272 19.748818 9 7 0 4.375320 1.354785 16.616874 10 6 0 5.830786 3.160690 17.505391 11 1 0 5.105753 3.511424 18.260449 12 1 0 6.478599 4.013201 17.219620 13 6 0 5.095946 2.620547 16.282217 14 1 0 5.791502 2.440281 15.450662 15 1 0 4.381174 3.379277 15.921226 16 6 0 6.651870 -1.972240 17.025365 17 1 0 5.689662 -2.436601 16.762606 18 1 0 6.908760 -2.229549 18.063279 19 1 0 7.438374 -2.341014 16.338900 20 6 0 2.919888 1.646835 16.692075 21 1 0 2.755132 2.465707 17.406285 22 1 0 2.379811 0.756237 17.041738 23 1 0 2.549381 1.946188 15.692388 24 6 0 7.853489 0.119610 17.168476 25 1 0 8.215233 -0.293556 18.122853 26 1 0 8.567269 -0.165606 16.370077 27 6 0 7.758683 1.642169 17.249359 28 1 0 7.614753 2.081454 16.252543 29 1 0 8.715801 2.041174 17.623908 30 6 0 4.583826 0.326017 15.563595 31 1 0 3.912429 -0.514925 15.802239 32 1 0 4.301047 0.726975 14.569161 33 6 0 6.033374 -0.149930 15.535168 34 1 0 6.693605 0.615522 15.102300 35 1 0 6.115945 -1.032008 14.878684 36 6 0 7.230143 2.635842 19.404089 37 1 0 7.856555 3.517744 19.171698 38 1 0 7.844936 1.855099 19.873854 39 1 0 6.421872 2.921961 20.092329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.296057 0.000000 3 S 2.302634 3.346151 0.000000 4 S 3.636892 2.176262 3.249957 0.000000 5 S 3.700538 3.261924 2.162522 2.000569 0.000000 6 N 2.330654 3.369937 4.568073 5.391909 5.801848 7 N 2.355689 4.599561 3.381756 5.852971 5.372779 8 O 1.686802 3.187067 3.214369 4.272860 4.678777 9 N 2.479605 3.437661 3.374709 4.867552 4.391626 10 C 3.140222 3.530150 5.105967 5.625493 5.987506 11 H 3.223931 2.851336 5.080136 4.961435 5.575869 12 H 4.170678 4.503147 6.194727 6.641134 7.084714 13 C 3.341372 4.044966 4.771469 5.851194 5.711404 14 H 3.921916 5.011587 5.312864 6.795173 6.513214 15 H 4.220275 4.473601 5.437236 6.190907 6.047466 16 C 3.176345 5.441519 3.391576 6.257524 5.550905 17 H 3.401971 5.510717 2.882308 6.027242 4.998568 18 H 3.119049 5.283753 3.392123 5.971451 5.490876 19 H 4.188636 6.478146 4.462552 7.363653 6.621580 20 C 3.337026 3.445658 3.580113 4.468081 3.845365 21 H 3.522232 2.947765 4.074293 4.126943 3.968366 22 H 3.327088 3.427921 2.866562 3.912681 2.911419 23 H 4.345879 4.520525 4.472515 5.479585 4.700676 24 C 3.045590 5.121596 4.638763 6.665616 6.543534 25 H 3.102381 5.114701 4.690980 6.529150 6.584482 26 H 4.100316 6.208315 5.478814 7.723597 7.468631 27 C 3.201979 4.770240 5.227427 6.661536 6.816992 28 H 3.845722 5.324340 5.698996 7.245737 7.241721 29 H 4.034310 5.419430 6.151324 7.361340 7.711144 30 C 3.204279 4.684279 3.506151 5.813510 4.901895 31 H 3.292753 4.718336 2.836087 5.433307 4.210136 32 H 4.255467 5.527717 4.493036 6.664947 5.679471 33 C 3.300910 5.276970 3.983145 6.550933 5.798268 34 H 3.897185 5.750335 4.961433 7.270965 6.694872 35 H 4.151161 6.198930 4.386710 7.261469 6.282701 36 C 3.139384 3.563619 5.428371 5.589452 6.448338 37 H 4.164586 4.493972 6.463609 6.579613 7.464628 38 H 3.250745 3.988326 5.448371 5.783666 6.640110 39 H 3.181570 2.866616 5.332315 4.875581 5.994216 6 7 8 9 10 6 N 0.000000 7 N 2.874605 0.000000 8 O 2.856001 2.851768 0.000000 9 N 2.834002 2.848427 4.074024 0.000000 10 C 1.488944 3.769974 4.136732 2.483774 0.000000 11 H 2.093981 4.460702 4.265582 2.808196 1.103993 12 H 2.141830 4.521546 4.970523 3.443001 1.108198 13 C 2.482236 3.484343 4.699743 1.494473 1.525745 14 H 2.852745 3.359358 5.117035 2.131648 2.177715 15 H 3.426282 4.536097 5.663334 2.140684 2.158410 16 C 4.217026 1.485337 3.222826 4.051992 5.220303 17 H 4.831041 2.114325 3.762920 4.015388 5.648124 18 H 4.330343 2.117879 2.634829 4.621456 5.525210 19 H 4.854863 2.137127 4.120882 4.808170 5.849255 20 C 4.021781 4.195525 5.022153 1.486348 3.380320 21 H 3.974352 4.816546 5.132935 2.117151 3.154754 22 H 4.601390 4.327483 4.966073 2.126223 4.231500 23 H 4.776001 4.817928 6.024554 2.130373 3.940763 24 C 2.515025 1.492553 2.978745 3.731967 3.667833 25 H 2.857971 2.095641 2.425307 4.441839 4.242483 26 H 3.461098 2.143121 4.006764 4.465975 4.454382 27 C 1.505048 2.495907 3.418868 3.453950 2.467437 28 H 2.134148 2.877543 4.378159 3.339867 2.432471 29 H 2.141430 3.432186 3.889013 4.508328 3.096882 30 C 3.747926 2.496740 4.606762 1.487022 3.655250 31 H 4.445058 2.832157 4.680304 2.091342 4.482294 32 H 4.491250 3.448639 5.682082 2.143079 4.109077 33 C 3.498469 1.497643 4.232551 2.486644 3.857852 34 H 3.388164 2.128611 4.737409 2.866163 3.605161 35 H 4.554609 2.137395 4.939238 3.427515 4.955766 36 C 1.487301 4.068264 3.032865 4.190429 2.416345 37 H 2.133558 4.799134 4.088977 4.829547 2.647227 38 H 2.114621 4.010597 2.560022 4.785026 3.372089 39 H 2.122274 4.673241 3.205696 4.327032 2.664324 11 12 13 14 15 11 H 0.000000 12 H 1.794383 0.000000 13 C 2.169599 2.174842 0.000000 14 H 3.084234 2.464830 1.098989 0.000000 15 H 2.452436 2.546935 1.103125 1.758456 0.000000 16 C 5.829792 5.991098 4.905798 4.763430 5.917255 17 H 6.161451 6.513925 5.114490 5.051291 6.020340 18 H 6.020671 6.314168 5.475573 5.466383 6.514293 19 H 6.586691 6.486361 5.487009 5.134388 6.499435 20 C 3.273300 4.306090 2.418952 3.227511 2.393934 21 H 2.710819 4.036556 2.601330 3.611738 2.384119 22 H 4.062890 5.238274 3.380816 4.123974 3.484442 23 H 3.947143 4.695075 2.699565 3.288451 2.337001 24 C 4.499651 4.129526 3.826771 3.547983 4.923213 25 H 4.915859 4.730738 4.648643 4.526471 5.747771 26 H 5.392230 4.748336 4.452017 3.916740 5.503731 27 C 3.399184 2.694679 2.997124 2.782462 4.023562 28 H 3.517326 2.440846 2.576022 2.023861 3.500021 29 H 3.949591 3.009554 3.903737 3.665216 4.845476 30 C 4.206215 4.464068 2.458364 2.437488 3.080805 31 H 4.866035 5.394267 3.385598 3.519625 3.924116 32 H 4.693220 4.750362 2.674329 2.435963 2.978120 33 C 4.657590 4.513010 3.018674 2.602852 3.915878 34 H 4.569620 4.009176 2.822206 2.065162 3.695446 35 H 5.753225 5.573655 4.043694 3.534008 4.853427 36 C 2.566630 2.689580 3.781681 4.211593 4.560664 37 H 2.897814 2.440256 4.095733 4.389929 4.760569 38 H 3.584636 3.683645 4.587234 4.911584 5.472115 39 H 2.331399 3.073513 4.045477 4.708976 4.666014 16 17 18 19 20 16 C 0.000000 17 H 1.100235 0.000000 18 H 1.099757 1.794664 0.000000 19 H 1.107166 1.801848 1.807318 0.000000 20 C 5.209268 4.934681 5.728670 6.036919 0.000000 21 H 5.918196 5.749644 6.303150 6.795339 1.098995 22 H 5.069058 4.607303 5.519950 5.972940 1.098687 23 H 5.827635 5.496870 6.485530 6.534550 1.107368 24 C 2.416651 3.373587 2.685467 2.629674 5.186501 25 H 2.542943 3.580700 2.336340 2.824549 5.818327 26 H 2.713315 3.686748 3.142840 2.451075 5.939827 27 C 3.786708 4.599362 4.046608 4.098448 4.870783 28 H 4.237550 4.937505 4.728841 4.426826 4.735382 29 H 4.552532 5.472643 4.658059 4.742007 5.883573 30 C 3.419878 3.208202 4.264347 3.982788 2.405560 31 H 3.335317 2.788136 4.126771 4.006856 2.539715 32 H 4.341091 4.092391 5.267833 4.731528 2.694532 33 C 2.433935 2.617939 3.388578 2.724126 3.776320 34 H 3.224350 3.616624 4.111948 3.290131 4.222787 35 H 2.404057 2.388254 3.493466 2.365279 4.547458 36 C 5.217964 5.922853 5.056984 5.848747 5.187625 37 H 6.016472 6.778892 5.929443 6.521094 5.832625 38 H 4.917908 5.722216 4.564971 5.501686 5.867128 39 H 5.780343 6.351171 5.558071 6.543730 5.044955 21 22 23 24 25 21 H 0.000000 22 H 1.787749 0.000000 23 H 1.802686 1.807065 0.000000 24 C 5.617292 5.512033 5.800757 0.000000 25 H 6.159522 6.026859 6.559382 1.101091 0.000000 26 H 6.463627 6.291706 6.413573 1.108274 1.792351 27 C 5.073299 5.455296 5.445495 1.527650 2.172202 28 H 5.009460 5.457440 5.098045 2.178247 3.082095 29 H 5.979730 6.491130 6.462549 2.154857 2.439361 30 C 3.364209 2.688435 2.603941 3.648142 4.485620 31 H 3.577215 2.345449 2.815501 4.219145 4.893707 32 H 3.669102 3.131396 2.411732 4.443554 5.384335 33 C 4.592331 4.054555 4.068985 2.460318 3.387809 34 H 4.923729 4.731811 4.392433 2.420814 3.502216 35 H 5.469720 4.672828 4.717218 3.096519 3.934076 36 C 4.903661 5.713086 6.013476 3.423149 3.345645 37 H 5.499817 6.492872 6.537698 3.944645 3.969224 38 H 5.689275 6.252678 6.748027 3.214198 2.796399 39 H 4.568149 5.507697 5.942037 4.295534 4.175468 26 27 28 29 30 26 H 0.000000 27 C 2.166795 0.000000 28 H 2.443437 1.098786 0.000000 29 H 2.542446 1.102528 1.759139 0.000000 30 C 4.093889 3.828025 3.569696 4.925431 0.000000 31 H 4.702339 4.641215 4.544355 5.737988 1.102229 32 H 4.715999 4.469484 3.955886 5.527083 1.108886 33 C 2.667947 3.021053 2.827448 4.044649 1.525950 34 H 2.393332 2.607348 2.078589 3.532743 2.178938 35 H 2.997314 3.933181 3.718543 4.872366 2.158871 36 C 4.340651 2.430967 3.222966 2.393712 5.204583 37 H 4.682015 2.687517 3.262340 2.305259 5.823770 38 H 4.108706 2.634531 3.635672 2.419771 5.617052 39 H 5.290648 3.392257 4.107721 3.482959 5.534146 31 32 33 34 35 31 H 0.000000 32 H 1.792713 0.000000 33 C 2.168630 2.168661 0.000000 34 H 3.082655 2.453771 1.099634 0.000000 35 H 2.444547 2.546308 1.102656 1.760127 0.000000 36 C 5.823048 5.966566 4.915418 4.782778 5.930755 37 H 6.570526 6.450843 5.477242 5.131798 6.493069 38 H 6.136748 6.478548 5.111369 5.062593 6.022999 39 H 6.042711 6.310408 5.509552 5.503989 6.550539 36 37 38 39 36 C 0.000000 37 H 1.106413 0.000000 38 H 1.099186 1.804868 0.000000 39 H 1.099473 1.805778 1.791937 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 0.015078 0.115671 -0.567705 2 16 0 1.558246 1.683242 0.090499 3 16 0 1.528805 -1.616414 -0.464592 4 16 0 3.553389 0.922298 -0.329604 5 16 0 3.442397 -0.970555 0.308411 6 7 0 -1.802436 1.482768 -0.058160 7 7 0 -1.838237 -1.337791 -0.611804 8 8 0 -0.251811 0.415564 -2.206038 9 7 0 -0.648404 -0.342445 1.777153 10 6 0 -1.723249 1.861164 1.379720 11 1 0 -0.796777 2.448506 1.504131 12 1 0 -2.583942 2.502407 1.655614 13 6 0 -1.681770 0.620068 2.266207 14 1 0 -2.661978 0.124154 2.298429 15 1 0 -1.458946 0.920083 3.304102 16 6 0 -1.571387 -2.452174 -1.556881 17 1 0 -0.836983 -3.134101 -1.102852 18 1 0 -1.158733 -2.041901 -2.490079 19 1 0 -2.506449 -3.005964 -1.768525 20 6 0 0.511381 -0.300891 2.705810 21 1 0 0.862758 0.736667 2.794127 22 1 0 1.327620 -0.919956 2.308790 23 1 0 0.202885 -0.674233 3.701656 24 6 0 -2.907634 -0.472181 -1.190443 25 1 0 -2.592835 -0.218191 -2.214548 26 1 0 -3.862434 -1.032132 -1.245970 27 6 0 -3.106884 0.797368 -0.364452 28 1 0 -3.626971 0.576669 0.577954 29 1 0 -3.762363 1.487466 -0.920941 30 6 0 -1.176274 -1.732548 1.762997 31 1 0 -0.324628 -2.394463 1.536112 32 1 0 -1.574409 -2.005858 2.761205 33 6 0 -2.267057 -1.898800 0.708921 34 1 0 -3.199837 -1.408317 1.022837 35 1 0 -2.506971 -2.969148 0.596468 36 6 0 -1.710602 2.719687 -0.878929 37 1 0 -2.530972 3.411082 -0.608532 38 1 0 -1.788322 2.445937 -1.940640 39 1 0 -0.739533 3.203586 -0.700863 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4181035 0.2408618 0.2243519 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.60360 -88.60158 -88.57098 -88.56864 -19.03805 Alpha occ. eigenvalues -- -14.32438 -14.32190 -14.31228 -10.19138 -10.19025 Alpha occ. eigenvalues -- -10.18992 -10.18930 -10.18803 -10.18562 -10.17455 Alpha occ. eigenvalues -- -10.17388 -10.16645 -7.93707 -7.93508 -7.90663 Alpha occ. eigenvalues -- -7.90429 -5.87805 -5.87596 -5.87368 -5.87191 Alpha occ. eigenvalues -- -5.86531 -5.86320 -5.84817 -5.84602 -5.83904 Alpha occ. eigenvalues -- -5.83816 -5.83674 -5.83557 -2.60045 -1.61906 Alpha occ. eigenvalues -- -1.57826 -1.57637 -0.98869 -0.96160 -0.95722 Alpha occ. eigenvalues -- -0.91683 -0.78366 -0.77976 -0.77908 -0.75332 Alpha occ. eigenvalues -- -0.68875 -0.68363 -0.68146 -0.65233 -0.64445 Alpha occ. eigenvalues -- -0.62969 -0.58619 -0.58438 -0.53644 -0.51527 Alpha occ. eigenvalues -- -0.50210 -0.48626 -0.48376 -0.47460 -0.47252 Alpha occ. eigenvalues -- -0.44258 -0.43830 -0.43765 -0.40903 -0.40370 Alpha occ. eigenvalues -- -0.40236 -0.38729 -0.38607 -0.38436 -0.36604 Alpha occ. eigenvalues -- -0.36189 -0.35756 -0.35423 -0.35116 -0.34811 Alpha occ. eigenvalues -- -0.34695 -0.34302 -0.33641 -0.32899 -0.32775 Alpha occ. eigenvalues -- -0.32509 -0.30061 -0.29650 -0.28060 -0.26866 Alpha occ. eigenvalues -- -0.26063 -0.25015 -0.23442 -0.21317 -0.17969 Alpha occ. eigenvalues -- -0.16765 Alpha virt. eigenvalues -- -0.07719 -0.06710 -0.04239 -0.03737 -0.02163 Alpha virt. eigenvalues -- 0.01053 0.01575 0.02144 0.02651 0.02900 Alpha virt. eigenvalues -- 0.03136 0.03947 0.04725 0.05455 0.06169 Alpha virt. eigenvalues -- 0.06392 0.07001 0.07064 0.08542 0.08756 Alpha virt. eigenvalues -- 0.09475 0.09600 0.09692 0.10597 0.10842 Alpha virt. eigenvalues -- 0.11038 0.11150 0.11435 0.11778 0.13559 Alpha virt. eigenvalues -- 0.13674 0.14059 0.14762 0.15136 0.15483 Alpha virt. eigenvalues -- 0.15796 0.16505 0.16572 0.17435 0.17839 Alpha virt. eigenvalues -- 0.18158 0.19567 0.20028 0.20645 0.21087 Alpha virt. eigenvalues -- 0.21516 0.21892 0.22744 0.23237 0.23609 Alpha virt. eigenvalues -- 0.24152 0.24630 0.25111 0.25380 0.25870 Alpha virt. eigenvalues -- 0.27075 0.27471 0.28310 0.28319 0.28848 Alpha virt. eigenvalues -- 0.29081 0.29309 0.29815 0.30100 0.30462 Alpha virt. eigenvalues -- 0.31093 0.31678 0.31779 0.32722 0.33243 Alpha virt. eigenvalues -- 0.33513 0.33965 0.34259 0.35314 0.36083 Alpha virt. eigenvalues -- 0.36436 0.37063 0.37540 0.37767 0.38352 Alpha virt. eigenvalues -- 0.38577 0.39113 0.39234 0.40073 0.40344 Alpha virt. eigenvalues -- 0.41145 0.41427 0.41765 0.41849 0.42158 Alpha virt. eigenvalues -- 0.42563 0.42986 0.43310 0.43812 0.44310 Alpha virt. eigenvalues -- 0.44504 0.45023 0.45171 0.45765 0.45966 Alpha virt. eigenvalues -- 0.46376 0.46877 0.47054 0.48274 0.48718 Alpha virt. eigenvalues -- 0.49084 0.49250 0.49291 0.50273 0.50539 Alpha virt. eigenvalues -- 0.50630 0.50710 0.51285 0.51568 0.52147 Alpha virt. eigenvalues -- 0.53141 0.53422 0.54121 0.55210 0.55583 Alpha virt. eigenvalues -- 0.55941 0.56539 0.57292 0.57869 0.58335 Alpha virt. eigenvalues -- 0.59676 0.60696 0.60945 0.61964 0.62436 Alpha virt. eigenvalues -- 0.63821 0.64534 0.64871 0.65286 0.66394 Alpha virt. eigenvalues -- 0.67035 0.67830 0.68431 0.69034 0.69455 Alpha virt. eigenvalues -- 0.69658 0.71231 0.72523 0.73149 0.73527 Alpha virt. eigenvalues -- 0.74381 0.75125 0.76082 0.77132 0.77851 Alpha virt. eigenvalues -- 0.78748 0.80041 0.80857 0.81966 0.82963 Alpha virt. eigenvalues -- 0.83580 0.83764 0.84167 0.84434 0.84729 Alpha virt. eigenvalues -- 0.86527 0.87730 0.88369 0.88771 0.89413 Alpha virt. eigenvalues -- 0.89987 0.90702 0.91753 0.92035 0.92636 Alpha virt. eigenvalues -- 0.92868 0.94837 0.96268 0.96846 0.97883 Alpha virt. eigenvalues -- 0.98507 0.99180 0.99866 1.00624 1.00957 Alpha virt. eigenvalues -- 1.02024 1.02812 1.03130 1.03610 1.04700 Alpha virt. eigenvalues -- 1.05098 1.05305 1.05544 1.05773 1.06275 Alpha virt. eigenvalues -- 1.07867 1.08318 1.09041 1.09317 1.10537 Alpha virt. eigenvalues -- 1.10937 1.11723 1.12046 1.12900 1.13503 Alpha virt. eigenvalues -- 1.14074 1.14976 1.15741 1.16269 1.16814 Alpha virt. eigenvalues -- 1.18226 1.18914 1.19456 1.20352 1.20930 Alpha virt. eigenvalues -- 1.21496 1.21946 1.22875 1.23425 1.23810 Alpha virt. eigenvalues -- 1.23916 1.24455 1.24715 1.25056 1.26181 Alpha virt. eigenvalues -- 1.26739 1.27573 1.29939 1.30665 1.31759 Alpha virt. eigenvalues -- 1.32004 1.32544 1.32909 1.33561 1.34058 Alpha virt. eigenvalues -- 1.34847 1.35257 1.35929 1.36993 1.38945 Alpha virt. eigenvalues -- 1.38988 1.40634 1.40757 1.41547 1.42697 Alpha virt. eigenvalues -- 1.43360 1.44476 1.45373 1.45909 1.46126 Alpha virt. eigenvalues -- 1.46804 1.47316 1.48264 1.48580 1.49204 Alpha virt. eigenvalues -- 1.49775 1.50493 1.51099 1.51494 1.52513 Alpha virt. eigenvalues -- 1.52675 1.52949 1.53557 1.54417 1.54605 Alpha virt. eigenvalues -- 1.55071 1.55361 1.56354 1.57611 1.57790 Alpha virt. eigenvalues -- 1.58133 1.59243 1.59382 1.59885 1.60839 Alpha virt. eigenvalues -- 1.60970 1.61501 1.62011 1.62688 1.63074 Alpha virt. eigenvalues -- 1.63431 1.63514 1.64648 1.65413 1.65674 Alpha virt. eigenvalues -- 1.66205 1.66754 1.67239 1.67767 1.68261 Alpha virt. eigenvalues -- 1.68904 1.69632 1.70738 1.71197 1.71530 Alpha virt. eigenvalues -- 1.72312 1.72764 1.73019 1.73713 1.74165 Alpha virt. eigenvalues -- 1.74763 1.75740 1.76198 1.76868 1.77237 Alpha virt. eigenvalues -- 1.77638 1.78677 1.79495 1.80060 1.80529 Alpha virt. eigenvalues -- 1.81460 1.82032 1.82538 1.83375 1.83610 Alpha virt. eigenvalues -- 1.84438 1.85430 1.86486 1.87386 1.88205 Alpha virt. eigenvalues -- 1.88450 1.89606 1.89967 1.90100 1.90846 Alpha virt. eigenvalues -- 1.91404 1.91882 1.93294 1.93779 1.94922 Alpha virt. eigenvalues -- 1.95918 1.96152 1.96920 1.97858 1.97968 Alpha virt. eigenvalues -- 1.99071 2.00252 2.00598 2.01662 2.02235 Alpha virt. eigenvalues -- 2.02519 2.03574 2.04380 2.04532 2.05771 Alpha virt. eigenvalues -- 2.06156 2.07691 2.07920 2.09087 2.09540 Alpha virt. eigenvalues -- 2.09771 2.10653 2.12257 2.14295 2.14911 Alpha virt. eigenvalues -- 2.15461 2.17739 2.18122 2.19734 2.20416 Alpha virt. eigenvalues -- 2.21950 2.23390 2.24418 2.25041 2.25890 Alpha virt. eigenvalues -- 2.26245 2.28203 2.28567 2.28792 2.29447 Alpha virt. eigenvalues -- 2.30536 2.31067 2.31689 2.33468 2.34337 Alpha virt. eigenvalues -- 2.34746 2.35804 2.38231 2.39434 2.40397 Alpha virt. eigenvalues -- 2.41391 2.44877 2.45620 2.46255 2.47120 Alpha virt. eigenvalues -- 2.48394 2.49543 2.50738 2.53122 2.54002 Alpha virt. eigenvalues -- 2.54041 2.54835 2.55230 2.56907 2.58117 Alpha virt. eigenvalues -- 2.59721 2.61475 2.62985 2.64354 2.65430 Alpha virt. eigenvalues -- 2.68016 2.68192 2.68921 2.69195 2.70548 Alpha virt. eigenvalues -- 2.71210 2.72525 2.73302 2.73484 2.74479 Alpha virt. eigenvalues -- 2.75879 2.76243 2.76601 2.77922 2.79375 Alpha virt. eigenvalues -- 2.79834 2.80462 2.81537 2.82332 2.82829 Alpha virt. eigenvalues -- 2.83771 2.84251 2.86081 2.86683 2.87631 Alpha virt. eigenvalues -- 2.88222 2.88589 2.90118 2.90497 2.91201 Alpha virt. eigenvalues -- 2.91980 2.93332 2.94281 2.94464 2.94671 Alpha virt. eigenvalues -- 2.96078 2.96969 2.97639 2.98097 2.98408 Alpha virt. eigenvalues -- 3.01187 3.01432 3.03618 3.04806 3.05261 Alpha virt. eigenvalues -- 3.05828 3.06586 3.07108 3.07618 3.08723 Alpha virt. eigenvalues -- 3.09835 3.10466 3.10912 3.11674 3.12198 Alpha virt. eigenvalues -- 3.13419 3.14467 3.15728 3.16038 3.16916 Alpha virt. eigenvalues -- 3.17543 3.18866 3.19177 3.20043 3.20179 Alpha virt. eigenvalues -- 3.21062 3.21932 3.22879 3.23793 3.24463 Alpha virt. eigenvalues -- 3.25336 3.25912 3.26842 3.27586 3.29011 Alpha virt. eigenvalues -- 3.29459 3.30491 3.31254 3.31849 3.32558 Alpha virt. eigenvalues -- 3.32820 3.33311 3.33850 3.34811 3.35145 Alpha virt. eigenvalues -- 3.36579 3.36801 3.37982 3.39864 3.40265 Alpha virt. eigenvalues -- 3.41854 3.43835 3.43972 3.44780 3.46141 Alpha virt. eigenvalues -- 3.46478 3.47569 3.48130 3.48572 3.48768 Alpha virt. eigenvalues -- 3.49381 3.50326 3.51294 3.53255 3.53720 Alpha virt. eigenvalues -- 3.55079 3.55695 3.56699 3.58102 3.58696 Alpha virt. eigenvalues -- 3.59176 3.60235 3.60821 3.61853 3.62915 Alpha virt. eigenvalues -- 3.63729 3.65178 3.66335 3.67120 3.67666 Alpha virt. eigenvalues -- 3.68507 3.68824 3.69460 3.70349 3.71512 Alpha virt. eigenvalues -- 3.72415 3.73405 3.73855 3.75307 3.75896 Alpha virt. eigenvalues -- 3.76171 3.78440 3.79431 3.79550 3.80364 Alpha virt. eigenvalues -- 3.80868 3.81567 3.82529 3.82624 3.83659 Alpha virt. eigenvalues -- 3.84278 3.84773 3.85603 3.86547 3.87186 Alpha virt. eigenvalues -- 3.87577 3.89524 3.89782 3.90316 3.92689 Alpha virt. eigenvalues -- 3.94954 3.95450 3.95540 3.96044 3.97096 Alpha virt. eigenvalues -- 3.99139 3.99774 4.00087 4.00759 4.01556 Alpha virt. eigenvalues -- 4.02654 4.03098 4.05403 4.05779 4.06151 Alpha virt. eigenvalues -- 4.08564 4.09827 4.12252 4.12717 4.13210 Alpha virt. eigenvalues -- 4.16329 4.16569 4.17705 4.18048 4.18816 Alpha virt. eigenvalues -- 4.20105 4.21003 4.22568 4.22742 4.24553 Alpha virt. eigenvalues -- 4.28089 4.29117 4.29527 4.31218 4.31591 Alpha virt. eigenvalues -- 4.32447 4.32736 4.34327 4.34705 4.38565 Alpha virt. eigenvalues -- 4.38975 4.40009 4.40056 4.40802 4.41320 Alpha virt. eigenvalues -- 4.42932 4.43344 4.43746 4.46701 4.46839 Alpha virt. eigenvalues -- 4.47434 4.48209 4.48975 4.49491 4.50541 Alpha virt. eigenvalues -- 4.51767 4.52363 4.53377 4.53629 4.56306 Alpha virt. eigenvalues -- 4.56809 4.57732 4.59412 4.59779 4.60298 Alpha virt. eigenvalues -- 4.60853 4.61129 4.61495 4.62054 4.65148 Alpha virt. eigenvalues -- 4.65640 4.65987 4.67209 4.67472 4.69175 Alpha virt. eigenvalues -- 4.69507 4.70128 4.70533 4.70898 4.71390 Alpha virt. eigenvalues -- 4.72464 4.74753 4.75101 4.77667 4.78315 Alpha virt. eigenvalues -- 4.78381 4.79807 4.81165 4.81864 4.87321 Alpha virt. eigenvalues -- 4.87994 4.88722 4.88936 4.91299 4.91826 Alpha virt. eigenvalues -- 4.92280 4.95463 4.96201 4.96583 4.98196 Alpha virt. eigenvalues -- 4.99208 5.00197 5.05114 5.06020 5.06900 Alpha virt. eigenvalues -- 5.06954 5.10721 5.11499 5.11736 5.12216 Alpha virt. eigenvalues -- 5.12602 5.15566 5.16542 5.16843 5.20012 Alpha virt. eigenvalues -- 5.20976 5.21575 5.23074 5.24367 5.24590 Alpha virt. eigenvalues -- 5.25193 5.27910 5.28031 5.28527 5.29594 Alpha virt. eigenvalues -- 5.30002 5.33732 5.34202 5.36578 5.36885 Alpha virt. eigenvalues -- 5.37118 5.37531 5.40027 5.40218 5.40818 Alpha virt. eigenvalues -- 5.44033 5.44385 5.45314 5.46411 5.47433 Alpha virt. eigenvalues -- 5.47785 5.49715 5.51063 5.51399 5.53089 Alpha virt. eigenvalues -- 5.53684 5.54402 5.55044 5.55219 5.56001 Alpha virt. eigenvalues -- 5.56347 5.56392 5.57820 5.58575 5.58694 Alpha virt. eigenvalues -- 5.60186 5.60487 5.61034 5.62274 5.63967 Alpha virt. eigenvalues -- 5.65150 5.65368 5.66945 5.69364 5.70147 Alpha virt. eigenvalues -- 5.70612 5.73682 5.74037 5.74331 5.75014 Alpha virt. eigenvalues -- 5.76361 5.76903 5.78670 5.80327 5.81088 Alpha virt. eigenvalues -- 5.81612 5.81815 5.82651 5.85375 5.85859 Alpha virt. eigenvalues -- 5.85935 5.88494 5.89025 5.89240 5.90135 Alpha virt. eigenvalues -- 5.90917 5.91264 5.94735 5.96092 5.96636 Alpha virt. eigenvalues -- 5.96862 5.97663 5.98252 5.98412 5.99426 Alpha virt. eigenvalues -- 6.00790 6.01211 6.02207 6.03141 6.03541 Alpha virt. eigenvalues -- 6.04226 6.04531 6.05140 6.05875 6.06501 Alpha virt. eigenvalues -- 6.06732 6.07784 6.08829 6.10761 6.11954 Alpha virt. eigenvalues -- 6.14402 6.15411 6.15933 6.17543 6.19824 Alpha virt. eigenvalues -- 6.20731 6.21683 6.28816 6.30373 6.37238 Alpha virt. eigenvalues -- 6.42615 6.44414 6.45601 6.52533 6.54363 Alpha virt. eigenvalues -- 6.55231 6.58049 6.66474 6.67381 6.81484 Alpha virt. eigenvalues -- 6.88708 6.94110 6.95593 6.96896 6.99115 Alpha virt. eigenvalues -- 6.99883 7.00949 7.03126 7.04879 7.06326 Alpha virt. eigenvalues -- 7.07948 7.09009 7.09482 7.12385 7.14270 Alpha virt. eigenvalues -- 7.15489 7.16847 7.18686 7.20879 7.25464 Alpha virt. eigenvalues -- 7.27307 7.28632 7.31298 7.70208 9.15287 Alpha virt. eigenvalues -- 9.20132 9.30116 9.30809 9.33048 9.36811 Alpha virt. eigenvalues -- 9.41829 9.60062 9.65748 9.70587 9.85605 Alpha virt. eigenvalues -- 9.86794 19.07331 19.24071 19.47766 19.50637 Alpha virt. eigenvalues -- 23.66832 23.67855 23.69295 23.70280 23.78083 Alpha virt. eigenvalues -- 23.79664 23.96683 23.99362 24.00691 26.06363 Alpha virt. eigenvalues -- 33.09653 33.14388 33.16424 44.19492 86.10147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 12.252620 0.275864 0.276175 -0.065993 -0.067677 0.264608 2 S 0.275864 16.225046 -0.024045 0.084829 -0.070898 -0.000574 3 S 0.276175 -0.024045 16.192070 -0.072524 0.095212 -0.002346 4 S -0.065993 0.084829 -0.072524 15.944775 0.281309 0.000345 5 S -0.067677 -0.070898 0.095212 0.281309 15.919073 0.000055 6 N 0.264608 -0.000574 -0.002346 0.000345 0.000055 6.316855 7 N 0.254349 -0.002832 -0.000705 0.000040 0.000430 -0.016062 8 O 0.421286 -0.003343 -0.005814 -0.000690 -0.000102 -0.002624 9 N 0.228314 -0.009544 -0.004411 -0.000364 0.001109 -0.034995 10 C -0.032981 -0.019636 0.002428 -0.000425 0.000050 0.184053 11 H -0.009946 0.013284 0.000180 -0.000141 0.000090 -0.055237 12 H 0.006789 0.000985 -0.000001 0.000001 0.000002 -0.038652 13 C -0.037622 -0.002732 -0.000572 0.000441 -0.000391 -0.007948 14 H -0.001844 0.000033 -0.000042 0.000004 0.000004 -0.005737 15 H 0.002625 -0.000153 -0.000036 0.000009 -0.000012 0.003787 16 C -0.011974 0.001090 -0.023654 -0.000029 -0.000694 0.002436 17 H -0.011758 0.000027 0.006680 0.000031 0.000019 -0.000020 18 H -0.010812 -0.000036 -0.004389 -0.000076 0.000146 0.000173 19 H 0.006400 -0.000004 0.001237 0.000002 0.000008 -0.000192 20 C -0.023081 -0.034418 -0.009536 0.005034 -0.015542 0.001034 21 H -0.011193 0.006725 0.001110 0.000537 -0.001041 -0.000622 22 H -0.003057 -0.001469 0.001708 -0.002440 0.012926 0.000178 23 H 0.005356 0.002256 0.000559 -0.000004 0.000598 -0.000264 24 C -0.043899 0.000133 -0.000443 0.000076 0.000062 -0.033710 25 H -0.014588 0.000169 0.000434 -0.000008 -0.000011 -0.002079 26 H 0.006199 -0.000022 -0.000006 0.000000 0.000000 0.004773 27 C -0.042961 0.003107 0.001465 0.000001 0.000003 0.245626 28 H -0.000578 0.000075 -0.000077 -0.000001 -0.000001 -0.034591 29 H 0.003819 0.000034 -0.000004 -0.000000 -0.000000 -0.027579 30 C -0.045261 0.002925 -0.051094 0.000220 -0.000143 0.003272 31 H -0.014663 -0.000430 0.028176 0.000135 -0.000693 0.000271 32 H 0.003488 -0.000059 0.001522 0.000009 -0.000094 -0.000204 33 C -0.020393 0.000840 0.006787 -0.000081 0.000607 -0.012129 34 H -0.002272 -0.000058 -0.000011 -0.000000 0.000003 -0.000247 35 H 0.002781 -0.000005 -0.000254 0.000000 0.000019 -0.000143 36 C -0.011926 -0.020541 0.000616 0.000166 -0.000030 0.217434 37 H 0.007132 0.000890 -0.000007 0.000013 0.000001 -0.032390 38 H -0.009594 -0.001375 0.000100 0.000037 -0.000012 -0.039326 39 H -0.013601 0.010585 0.000104 -0.000056 0.000035 -0.037230 7 8 9 10 11 12 1 Mo 0.254349 0.421286 0.228314 -0.032981 -0.009946 0.006789 2 S -0.002832 -0.003343 -0.009544 -0.019636 0.013284 0.000985 3 S -0.000705 -0.005814 -0.004411 0.002428 0.000180 -0.000001 4 S 0.000040 -0.000690 -0.000364 -0.000425 -0.000141 0.000001 5 S 0.000430 -0.000102 0.001109 0.000050 0.000090 0.000002 6 N -0.016062 -0.002624 -0.034995 0.184053 -0.055237 -0.038652 7 N 6.331069 0.006345 -0.034714 0.000214 0.000012 -0.000312 8 O 0.006345 8.049192 -0.001704 0.001486 -0.000185 -0.000018 9 N -0.034714 -0.001704 6.435803 -0.036789 -0.002560 0.004962 10 C 0.000214 0.001486 -0.036789 5.086643 0.450755 0.429908 11 H 0.000012 -0.000185 -0.002560 0.450755 0.503010 0.012676 12 H -0.000312 -0.000018 0.004962 0.429908 0.012676 0.487814 13 C -0.006957 0.000215 0.249826 0.192409 -0.033987 -0.034135 14 H -0.000450 -0.000019 -0.035828 -0.019705 0.003809 0.001053 15 H -0.000176 -0.000013 -0.024580 -0.031262 -0.001013 -0.001369 16 C 0.210509 -0.016662 0.001570 -0.001039 -0.000029 -0.000001 17 H -0.036772 -0.000302 -0.000613 -0.000007 0.000002 -0.000000 18 H -0.046136 0.006894 0.000346 0.000013 0.000003 -0.000001 19 H -0.030490 0.000416 -0.000244 0.000004 0.000001 0.000001 20 C 0.003179 0.000162 0.218054 0.017983 -0.002473 -0.000523 21 H 0.000039 -0.000041 -0.039938 0.002623 0.000991 0.000124 22 H 0.000020 -0.000037 -0.046588 -0.001509 0.000012 -0.000006 23 H -0.000193 -0.000010 -0.029552 0.000140 0.000347 0.000033 24 C 0.199362 0.001938 0.006394 0.003697 -0.000927 -0.000292 25 H -0.044741 -0.000254 0.000053 0.000486 0.000065 0.000014 26 H -0.034958 0.001196 -0.000155 -0.000383 0.000038 -0.000007 27 C -0.025496 -0.011968 -0.012583 -0.010102 0.007680 -0.007436 28 H -0.003928 -0.000092 -0.000784 -0.008480 0.000451 0.000522 29 H 0.004220 -0.000094 -0.000244 -0.001572 -0.000244 0.001568 30 C -0.036028 0.000861 0.208954 0.001877 -0.000271 -0.000487 31 H -0.002493 -0.000026 -0.051422 -0.001242 0.000029 0.000012 32 H 0.004695 -0.000013 -0.035947 -0.000366 -0.000014 0.000018 33 C 0.252760 -0.000543 -0.036264 0.009020 -0.000078 0.000552 34 H -0.037070 0.000006 -0.005164 -0.001900 0.000040 0.000103 35 H -0.026335 -0.000049 0.003960 0.000329 0.000011 -0.000002 36 C 0.000588 -0.012232 0.003885 -0.002237 -0.003431 -0.006610 37 H -0.000185 0.001148 -0.000170 -0.008720 -0.003358 0.006879 38 H -0.000841 0.004278 0.000079 0.007214 0.000888 -0.000103 39 H 0.000126 -0.003577 0.000262 -0.002924 0.003011 -0.001395 13 14 15 16 17 18 1 Mo -0.037622 -0.001844 0.002625 -0.011974 -0.011758 -0.010812 2 S -0.002732 0.000033 -0.000153 0.001090 0.000027 -0.000036 3 S -0.000572 -0.000042 -0.000036 -0.023654 0.006680 -0.004389 4 S 0.000441 0.000004 0.000009 -0.000029 0.000031 -0.000076 5 S -0.000391 0.000004 -0.000012 -0.000694 0.000019 0.000146 6 N -0.007948 -0.005737 0.003787 0.002436 -0.000020 0.000173 7 N -0.006957 -0.000450 -0.000176 0.210509 -0.036772 -0.046136 8 O 0.000215 -0.000019 -0.000013 -0.016662 -0.000302 0.006894 9 N 0.249826 -0.035828 -0.024580 0.001570 -0.000613 0.000346 10 C 0.192409 -0.019705 -0.031262 -0.001039 -0.000007 0.000013 11 H -0.033987 0.003809 -0.001013 -0.000029 0.000002 0.000003 12 H -0.034135 0.001053 -0.001369 -0.000001 -0.000000 -0.000001 13 C 5.009569 0.421062 0.408174 0.001492 -0.000156 0.000070 14 H 0.421062 0.516425 0.014370 0.000071 0.000005 0.000002 15 H 0.408174 0.014370 0.505772 0.000027 -0.000003 -0.000000 16 C 0.001492 0.000071 0.000027 4.749863 0.418399 0.424007 17 H -0.000156 0.000005 -0.000003 0.418399 0.560144 -0.012018 18 H 0.000070 0.000002 -0.000000 0.424007 -0.012018 0.551981 19 H 0.000055 -0.000008 0.000000 0.412159 -0.016135 -0.010971 20 C -0.013266 0.000537 -0.012644 -0.000025 -0.000116 0.000002 21 H 0.007487 0.000778 -0.005080 -0.000030 0.000003 0.000003 22 H 0.007410 -0.000506 0.000543 0.000036 0.000047 0.000003 23 H -0.015790 0.001005 0.005131 0.000003 -0.000003 -0.000000 24 C 0.006599 -0.002018 0.000463 -0.005475 0.006167 -0.000720 25 H -0.000541 0.000021 0.000007 -0.006288 0.000775 0.002499 26 H 0.000322 0.000200 -0.000007 -0.005957 -0.000363 -0.000404 27 C 0.023180 -0.004055 0.000285 0.001800 -0.000417 -0.000463 28 H -0.005439 -0.005640 0.000266 0.000199 0.000027 -0.000032 29 H -0.001965 0.000464 -0.000070 -0.000329 0.000027 -0.000057 30 C -0.004546 -0.008511 -0.002838 0.019243 0.000436 -0.001032 31 H 0.008980 0.000440 -0.000292 -0.002005 0.001991 0.000131 32 H -0.010667 0.001082 0.002363 -0.000137 0.000087 0.000016 33 C 0.021922 -0.003764 -0.002182 -0.021449 0.007277 0.006607 34 H -0.003463 -0.004821 0.000420 -0.000205 0.000624 -0.000358 35 H 0.000331 0.000446 -0.000052 -0.011780 -0.005290 0.000623 36 C 0.002292 0.000174 -0.000225 -0.000105 -0.000011 0.000101 37 H 0.000622 -0.000021 -0.000016 0.000003 0.000000 -0.000005 38 H -0.000735 0.000026 0.000030 -0.000047 0.000001 -0.000028 39 H 0.000194 -0.000015 -0.000036 -0.000023 0.000001 0.000022 19 20 21 22 23 24 1 Mo 0.006400 -0.023081 -0.011193 -0.003057 0.005356 -0.043899 2 S -0.000004 -0.034418 0.006725 -0.001469 0.002256 0.000133 3 S 0.001237 -0.009536 0.001110 0.001708 0.000559 -0.000443 4 S 0.000002 0.005034 0.000537 -0.002440 -0.000004 0.000076 5 S 0.000008 -0.015542 -0.001041 0.012926 0.000598 0.000062 6 N -0.000192 0.001034 -0.000622 0.000178 -0.000264 -0.033710 7 N -0.030490 0.003179 0.000039 0.000020 -0.000193 0.199362 8 O 0.000416 0.000162 -0.000041 -0.000037 -0.000010 0.001938 9 N -0.000244 0.218054 -0.039938 -0.046588 -0.029552 0.006394 10 C 0.000004 0.017983 0.002623 -0.001509 0.000140 0.003697 11 H 0.000001 -0.002473 0.000991 0.000012 0.000347 -0.000927 12 H 0.000001 -0.000523 0.000124 -0.000006 0.000033 -0.000292 13 C 0.000055 -0.013266 0.007487 0.007410 -0.015790 0.006599 14 H -0.000008 0.000537 0.000778 -0.000506 0.001005 -0.002018 15 H 0.000000 -0.012644 -0.005080 0.000543 0.005131 0.000463 16 C 0.412159 -0.000025 -0.000030 0.000036 0.000003 -0.005475 17 H -0.016135 -0.000116 0.000003 0.000047 -0.000003 0.006167 18 H -0.010971 0.000002 0.000003 0.000003 -0.000000 -0.000720 19 H 0.555227 -0.000010 -0.000000 0.000002 -0.000001 -0.007276 20 C -0.000010 4.744599 0.417701 0.415897 0.414248 -0.000498 21 H -0.000000 0.417701 0.553497 -0.016775 -0.010120 0.000025 22 H 0.000002 0.415897 -0.016775 0.591618 -0.010222 -0.000017 23 H -0.000001 0.414248 -0.010120 -0.010222 0.547182 0.000013 24 C -0.007276 -0.000498 0.000025 -0.000017 0.000013 5.047383 25 H -0.001908 -0.000042 0.000002 0.000007 0.000000 0.444424 26 H 0.005929 -0.000004 -0.000000 -0.000001 -0.000001 0.427528 27 C 0.000910 0.001135 -0.000224 0.000077 0.000051 0.228357 28 H -0.000076 0.000033 0.000010 -0.000002 -0.000032 -0.024412 29 H -0.000002 0.000021 -0.000003 -0.000000 -0.000001 -0.031122 30 C 0.000409 -0.007718 0.005193 0.000814 -0.009346 0.010537 31 H -0.000238 -0.004837 0.001184 0.001555 -0.003080 0.000299 32 H 0.000001 -0.004193 -0.000143 -0.001185 0.007332 0.000331 33 C -0.012973 0.002586 -0.000377 -0.000202 0.001070 -0.024475 34 H 0.000986 0.000102 0.000029 -0.000027 -0.000075 -0.011035 35 H 0.003999 -0.000488 0.000027 -0.000041 -0.000011 -0.002020 36 C -0.000004 -0.000112 -0.000067 -0.000013 0.000035 0.012380 37 H 0.000001 -0.000011 -0.000009 -0.000001 -0.000001 0.000431 38 H 0.000006 -0.000039 0.000000 0.000003 0.000001 0.001575 39 H 0.000000 0.000080 -0.000002 0.000006 -0.000005 -0.000923 25 26 27 28 29 30 1 Mo -0.014588 0.006199 -0.042961 -0.000578 0.003819 -0.045261 2 S 0.000169 -0.000022 0.003107 0.000075 0.000034 0.002925 3 S 0.000434 -0.000006 0.001465 -0.000077 -0.000004 -0.051094 4 S -0.000008 0.000000 0.000001 -0.000001 -0.000000 0.000220 5 S -0.000011 0.000000 0.000003 -0.000001 -0.000000 -0.000143 6 N -0.002079 0.004773 0.245626 -0.034591 -0.027579 0.003272 7 N -0.044741 -0.034958 -0.025496 -0.003928 0.004220 -0.036028 8 O -0.000254 0.001196 -0.011968 -0.000092 -0.000094 0.000861 9 N 0.000053 -0.000155 -0.012583 -0.000784 -0.000244 0.208954 10 C 0.000486 -0.000383 -0.010102 -0.008480 -0.001572 0.001877 11 H 0.000065 0.000038 0.007680 0.000451 -0.000244 -0.000271 12 H 0.000014 -0.000007 -0.007436 0.000522 0.001568 -0.000487 13 C -0.000541 0.000322 0.023180 -0.005439 -0.001965 -0.004546 14 H 0.000021 0.000200 -0.004055 -0.005640 0.000464 -0.008511 15 H 0.000007 -0.000007 0.000285 0.000266 -0.000070 -0.002838 16 C -0.006288 -0.005957 0.001800 0.000199 -0.000329 0.019243 17 H 0.000775 -0.000363 -0.000417 0.000027 0.000027 0.000436 18 H 0.002499 -0.000404 -0.000463 -0.000032 -0.000057 -0.001032 19 H -0.001908 0.005929 0.000910 -0.000076 -0.000002 0.000409 20 C -0.000042 -0.000004 0.001135 0.000033 0.000021 -0.007718 21 H 0.000002 -0.000000 -0.000224 0.000010 -0.000003 0.005193 22 H 0.000007 -0.000001 0.000077 -0.000002 -0.000000 0.000814 23 H 0.000000 -0.000001 0.000051 -0.000032 -0.000001 -0.009346 24 C 0.444424 0.427528 0.228357 -0.024412 -0.031122 0.010537 25 H 0.477198 0.013737 -0.023796 0.003681 -0.000821 -0.000779 26 H 0.013737 0.490709 -0.032617 0.000665 -0.001042 -0.000420 27 C -0.023796 -0.032617 5.027865 0.421643 0.413542 0.003836 28 H 0.003681 0.000665 0.421643 0.514205 0.014170 -0.002447 29 H -0.000821 -0.001042 0.413542 0.014170 0.497508 0.000152 30 C -0.000779 -0.000420 0.003836 -0.002447 0.000152 5.068918 31 H 0.000009 -0.000042 -0.000454 0.000033 0.000008 0.427412 32 H 0.000016 -0.000005 -0.000017 0.000020 -0.000015 0.426931 33 C 0.008361 -0.011114 0.035257 -0.002968 0.000911 0.218120 34 H 0.000816 0.001177 -0.003009 -0.003907 0.000484 -0.024318 35 H -0.000113 0.001505 -0.001787 0.000482 -0.000038 -0.030417 36 C -0.000805 -0.000396 -0.019695 0.000800 -0.011849 -0.000820 37 H 0.000091 -0.000022 -0.011565 0.000893 0.003382 -0.000007 38 H 0.001442 0.000245 0.006513 0.000684 -0.004568 -0.000005 39 H 0.000036 0.000015 0.007585 -0.000501 0.000592 0.000004 31 32 33 34 35 36 1 Mo -0.014663 0.003488 -0.020393 -0.002272 0.002781 -0.011926 2 S -0.000430 -0.000059 0.000840 -0.000058 -0.000005 -0.020541 3 S 0.028176 0.001522 0.006787 -0.000011 -0.000254 0.000616 4 S 0.000135 0.000009 -0.000081 -0.000000 0.000000 0.000166 5 S -0.000693 -0.000094 0.000607 0.000003 0.000019 -0.000030 6 N 0.000271 -0.000204 -0.012129 -0.000247 -0.000143 0.217434 7 N -0.002493 0.004695 0.252760 -0.037070 -0.026335 0.000588 8 O -0.000026 -0.000013 -0.000543 0.000006 -0.000049 -0.012232 9 N -0.051422 -0.035947 -0.036264 -0.005164 0.003960 0.003885 10 C -0.001242 -0.000366 0.009020 -0.001900 0.000329 -0.002237 11 H 0.000029 -0.000014 -0.000078 0.000040 0.000011 -0.003431 12 H 0.000012 0.000018 0.000552 0.000103 -0.000002 -0.006610 13 C 0.008980 -0.010667 0.021922 -0.003463 0.000331 0.002292 14 H 0.000440 0.001082 -0.003764 -0.004821 0.000446 0.000174 15 H -0.000292 0.002363 -0.002182 0.000420 -0.000052 -0.000225 16 C -0.002005 -0.000137 -0.021449 -0.000205 -0.011780 -0.000105 17 H 0.001991 0.000087 0.007277 0.000624 -0.005290 -0.000011 18 H 0.000131 0.000016 0.006607 -0.000358 0.000623 0.000101 19 H -0.000238 0.000001 -0.012973 0.000986 0.003999 -0.000004 20 C -0.004837 -0.004193 0.002586 0.000102 -0.000488 -0.000112 21 H 0.001184 -0.000143 -0.000377 0.000029 0.000027 -0.000067 22 H 0.001555 -0.001185 -0.000202 -0.000027 -0.000041 -0.000013 23 H -0.003080 0.007332 0.001070 -0.000075 -0.000011 0.000035 24 C 0.000299 0.000331 -0.024475 -0.011035 -0.002020 0.012380 25 H 0.000009 0.000016 0.008361 0.000816 -0.000113 -0.000805 26 H -0.000042 -0.000005 -0.011114 0.001177 0.001505 -0.000396 27 C -0.000454 -0.000017 0.035257 -0.003009 -0.001787 -0.019695 28 H 0.000033 0.000020 -0.002968 -0.003907 0.000482 0.000800 29 H 0.000008 -0.000015 0.000911 0.000484 -0.000038 -0.011849 30 C 0.427412 0.426931 0.218120 -0.024318 -0.030417 -0.000820 31 H 0.509180 0.014386 -0.023770 0.003982 -0.002130 -0.000012 32 H 0.014386 0.492195 -0.033473 0.000002 -0.001380 0.000019 33 C -0.023770 -0.033473 4.988772 0.425747 0.412310 0.000974 34 H 0.003982 0.000002 0.425747 0.516391 0.014335 0.000097 35 H -0.002130 -0.001380 0.412310 0.014335 0.501618 0.000021 36 C -0.000012 0.000019 0.000974 0.000097 0.000021 4.731050 37 H -0.000001 -0.000001 0.000106 -0.000018 0.000001 0.414390 38 H -0.000003 -0.000001 -0.000079 0.000014 -0.000001 0.419678 39 H 0.000003 -0.000001 0.000015 -0.000001 -0.000001 0.418996 37 38 39 1 Mo 0.007132 -0.009594 -0.013601 2 S 0.000890 -0.001375 0.010585 3 S -0.000007 0.000100 0.000104 4 S 0.000013 0.000037 -0.000056 5 S 0.000001 -0.000012 0.000035 6 N -0.032390 -0.039326 -0.037230 7 N -0.000185 -0.000841 0.000126 8 O 0.001148 0.004278 -0.003577 9 N -0.000170 0.000079 0.000262 10 C -0.008720 0.007214 -0.002924 11 H -0.003358 0.000888 0.003011 12 H 0.006879 -0.000103 -0.001395 13 C 0.000622 -0.000735 0.000194 14 H -0.000021 0.000026 -0.000015 15 H -0.000016 0.000030 -0.000036 16 C 0.000003 -0.000047 -0.000023 17 H 0.000000 0.000001 0.000001 18 H -0.000005 -0.000028 0.000022 19 H 0.000001 0.000006 0.000000 20 C -0.000011 -0.000039 0.000080 21 H -0.000009 0.000000 -0.000002 22 H -0.000001 0.000003 0.000006 23 H -0.000001 0.000001 -0.000005 24 C 0.000431 0.001575 -0.000923 25 H 0.000091 0.001442 0.000036 26 H -0.000022 0.000245 0.000015 27 C -0.011565 0.006513 0.007585 28 H 0.000893 0.000684 -0.000501 29 H 0.003382 -0.004568 0.000592 30 C -0.000007 -0.000005 0.000004 31 H -0.000001 -0.000003 0.000003 32 H -0.000001 -0.000001 -0.000001 33 C 0.000106 -0.000079 0.000015 34 H -0.000018 0.000014 -0.000001 35 H 0.000001 -0.000001 -0.000001 36 C 0.414390 0.419678 0.418996 37 H 0.561643 -0.013979 -0.014628 38 H -0.013979 0.540604 -0.010037 39 H -0.014628 -0.010037 0.561117 Mulliken charges: 1 1 Mo 0.489870 2 S -0.436723 3 S -0.416589 4 S -0.175182 5 S -0.154416 6 N 0.140003 7 N 0.119916 8 O -0.435011 9 N 0.081589 10 C -0.210053 11 H 0.116506 12 H 0.137335 13 C -0.181739 14 H 0.130971 15 H 0.137788 16 C -0.134968 17 H 0.081216 18 H 0.093895 19 H 0.092780 20 C -0.112813 21 H 0.087579 22 H 0.051236 23 H 0.093349 24 C -0.208913 25 H 0.142432 26 H 0.133687 27 C -0.221275 28 H 0.135130 29 H 0.140719 30 C -0.173630 31 H 0.109618 32 H 0.133399 33 C -0.194285 34 H 0.132602 35 H 0.139542 36 C -0.132574 37 H 0.087487 38 H 0.097357 39 H 0.082165 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.489870 2 S -0.436723 3 S -0.416589 4 S -0.175182 5 S -0.154416 6 N 0.140003 7 N 0.119916 8 O -0.435011 9 N 0.081589 10 C 0.043788 13 C 0.087020 16 C 0.132923 20 C 0.119351 24 C 0.067206 27 C 0.054575 30 C 0.069387 33 C 0.077859 36 C 0.134435 Electronic spatial extent (au): = 5769.7402 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -17.8358 Y= -1.1398 Z= 6.0311 Tot= 18.8624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -159.7073 YY= -152.1123 ZZ= -154.8608 XY= -0.4080 XZ= 1.0068 YZ= 0.5595 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1471 YY= 3.4478 ZZ= 0.6994 XY= -0.4080 XZ= 1.0068 YZ= 0.5595 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -170.5432 YYY= 1.3916 ZZZ= 16.8711 XYY= -58.2675 XXY= 2.3330 XXZ= -7.0178 XZZ= -34.3374 YZZ= -3.5489 YYZ= -7.3706 XYZ= -4.3942 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4434.7515 YYYY= -2032.6236 ZZZZ= -1587.5202 XXXY= -8.2777 XXXZ= 19.0632 YYYX= 0.1748 YYYZ= -15.7150 ZZZX= -7.3052 ZZZY= 9.6730 XXYY= -1046.8459 XXZZ= -978.4270 YYZZ= -595.4858 XXYZ= -8.7384 YYXZ= 8.0191 ZZXY= 1.2714 N-N= 2.430833301292D+03 E-N=-1.016790836601D+04 KE= 2.202912735310D+03 Unable to Open any file for archive entry. 1\1\GINC-CX3-12-12\FOpt\RMN15L\def2TZVPP\C9H21Mo1N3O1S4\RZEPA\26-Feb-2 026\0\\# opt freq scrf=(cpcm,solvent=dichloromethane) def2tzvpp mn15l\ \MUJJOT\\0,1\Mo,5.2298579454,0.3202950131,18.7020682509\S,3.8652395635 ,1.6282945406,20.0054613507\S,3.6610565687,-1.3530664231,18.4999644571 \S,2.3589874516,0.3616589538,20.9344162295\S,1.7807417428,-0.811593136 4,19.4206835062\N,6.6410123307,2.0916070273,18.1515723441\N,6.51957294 88,-0.4974360088,16.9084064578\O,6.4159129345,-0.2652718602,19.7488179 406\N,4.375320012,1.3547849389,16.6168741365\C,5.8307857053,3.16068966 99,17.5053910338\H,5.1057530257,3.511423822,18.2604491162\H,6.47859865 94,4.0132006986,17.2196199034\C,5.0959460789,2.6205468224,16.282217380 4\H,5.7915020418,2.4402811947,15.4506624694\H,4.3811738572,3.379276736 2,15.9212260021\C,6.6518701971,-1.9722395373,17.0253651887\H,5.6896623 867,-2.4366005068,16.762606098\H,6.9087604538,-2.2295489266,18.0632789 23\H,7.4383744989,-2.3410136436,16.3389002608\C,2.9198878436,1.6468354 318,16.6920751055\H,2.7551317602,2.4657068175,17.4062850407\H,2.379810 6186,0.7562371242,17.0417377998\H,2.5493808626,1.9461884875,15.6923875 296\C,7.853488654,0.1196104574,17.1684757215\H,8.2152327982,-0.2935562 861,18.122852911\H,8.5672688507,-0.1656064148,16.370077116\C,7.7586830 381,1.6421688656,17.2493592392\H,7.6147531303,2.0814543071,16.25254324 98\H,8.7158014229,2.0411737599,17.6239076681\C,4.5838259649,0.32601709 3,15.563594637\H,3.9124292042,-0.5149247909,15.8022391235\H,4.30104671 45,0.7269754468,14.5691614864\C,6.0333737673,-0.1499298478,15.53516804 45\H,6.6936046407,0.6155215798,15.1022996499\H,6.115944974,-1.03200795 25,14.8786840675\C,7.2301432797,2.635842233,19.4040891205\H,7.85655548 82,3.5177443769,19.1716981155\H,7.8449362173,1.8550989749,19.873854244 8\H,6.4218723672,2.9219609616,20.09232908\\Version=ES64L-G16RevC.01\St ate=1-A\HF=-2255.4895614\RMSD=3.320e-09\RMSF=3.009e-05\Dipole=4.283277 2,2.3941171,-5.5671864\Quadrupole=-1.1083247,2.0159524,-0.9076276,-0.5 2481,1.8691214,1.4738056\PG=C01 [X(C9H21Mo1N3O1S4)]\\@ The archive entry for this job was punched. THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 3 days 5 hours 49 minutes 21.8 seconds. Elapsed time: 0 days 4 hours 56 minutes 36.4 seconds. File lengths (MBytes): RWF= 736 Int= 0 D2E= 0 Chk= 72 Scr= 16 Normal termination of Gaussian 16 at Thu Feb 26 15:48:34 2026. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15L/def2TZVPP Freq --------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-72,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "checkpoint.chk" ------ MUJJOT ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Mo,0,5.2298579454,0.3202950131,18.7020682509 S,0,3.8652395635,1.6282945406,20.0054613507 S,0,3.6610565687,-1.3530664231,18.4999644571 S,0,2.3589874516,0.3616589538,20.9344162295 S,0,1.7807417428,-0.8115931364,19.4206835062 N,0,6.6410123307,2.0916070273,18.1515723441 N,0,6.5195729488,-0.4974360088,16.9084064578 O,0,6.4159129345,-0.2652718602,19.7488179406 N,0,4.375320012,1.3547849389,16.6168741365 C,0,5.8307857053,3.1606896699,17.5053910338 H,0,5.1057530257,3.511423822,18.2604491162 H,0,6.4785986594,4.0132006986,17.2196199034 C,0,5.0959460789,2.6205468224,16.2822173804 H,0,5.7915020418,2.4402811947,15.4506624694 H,0,4.3811738572,3.3792767362,15.9212260021 C,0,6.6518701971,-1.9722395373,17.0253651887 H,0,5.6896623867,-2.4366005068,16.762606098 H,0,6.9087604538,-2.2295489266,18.063278923 H,0,7.4383744989,-2.3410136436,16.3389002608 C,0,2.9198878436,1.6468354318,16.6920751055 H,0,2.7551317602,2.4657068175,17.4062850407 H,0,2.3798106186,0.7562371242,17.0417377998 H,0,2.5493808626,1.9461884875,15.6923875296 C,0,7.853488654,0.1196104574,17.1684757215 H,0,8.2152327982,-0.2935562861,18.122852911 H,0,8.5672688507,-0.1656064148,16.370077116 C,0,7.7586830381,1.6421688656,17.2493592392 H,0,7.6147531303,2.0814543071,16.2525432498 H,0,8.7158014229,2.0411737599,17.6239076681 C,0,4.5838259649,0.326017093,15.563594637 H,0,3.9124292042,-0.5149247909,15.8022391235 H,0,4.3010467145,0.7269754468,14.5691614864 C,0,6.0333737673,-0.1499298478,15.5351680445 H,0,6.6936046407,0.6155215798,15.1022996499 H,0,6.115944974,-1.0320079525,14.8786840675 C,0,7.2301432797,2.635842233,19.4040891205 H,0,7.8565554882,3.5177443769,19.1716981155 H,0,7.8449362173,1.8550989749,19.8738542448 H,0,6.4218723672,2.9219609616,20.09232908 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2961 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.3026 calculate D2E/DX2 analytically ! ! R3 R(1,6) 2.3307 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.3557 calculate D2E/DX2 analytically ! ! R5 R(1,8) 1.6868 calculate D2E/DX2 analytically ! ! R6 R(2,4) 2.1763 calculate D2E/DX2 analytically ! ! R7 R(3,5) 2.1625 calculate D2E/DX2 analytically ! ! R8 R(4,5) 2.0006 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.4889 calculate D2E/DX2 analytically ! ! R10 R(6,27) 1.505 calculate D2E/DX2 analytically ! ! R11 R(6,36) 1.4873 calculate D2E/DX2 analytically ! ! R12 R(7,16) 1.4853 calculate D2E/DX2 analytically ! ! R13 R(7,24) 1.4926 calculate D2E/DX2 analytically ! ! R14 R(7,33) 1.4976 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.4945 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4863 calculate D2E/DX2 analytically ! ! R17 R(9,30) 1.487 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.104 calculate D2E/DX2 analytically ! ! R19 R(10,12) 1.1082 calculate D2E/DX2 analytically ! ! R20 R(10,13) 1.5257 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.099 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.1031 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.1002 calculate D2E/DX2 analytically ! ! R24 R(16,18) 1.0998 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.1072 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.099 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.0987 calculate D2E/DX2 analytically ! ! R28 R(20,23) 1.1074 calculate D2E/DX2 analytically ! ! R29 R(24,25) 1.1011 calculate D2E/DX2 analytically ! ! R30 R(24,26) 1.1083 calculate D2E/DX2 analytically ! ! R31 R(24,27) 1.5276 calculate D2E/DX2 analytically ! ! R32 R(27,28) 1.0988 calculate D2E/DX2 analytically ! ! R33 R(27,29) 1.1025 calculate D2E/DX2 analytically ! ! R34 R(30,31) 1.1022 calculate D2E/DX2 analytically ! ! R35 R(30,32) 1.1089 calculate D2E/DX2 analytically ! ! R36 R(30,33) 1.5259 calculate D2E/DX2 analytically ! ! R37 R(33,34) 1.0996 calculate D2E/DX2 analytically ! ! R38 R(33,35) 1.1027 calculate D2E/DX2 analytically ! ! R39 R(36,37) 1.1064 calculate D2E/DX2 analytically ! ! R40 R(36,38) 1.0992 calculate D2E/DX2 analytically ! ! R41 R(36,39) 1.0995 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 93.3762 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 93.4961 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 162.8179 calculate D2E/DX2 analytically ! ! A4 A(2,1,8) 105.2713 calculate D2E/DX2 analytically ! ! A5 A(3,1,6) 160.7507 calculate D2E/DX2 analytically ! ! A6 A(3,1,7) 93.0905 calculate D2E/DX2 analytically ! ! A7 A(3,1,8) 106.3344 calculate D2E/DX2 analytically ! ! A8 A(6,1,7) 75.6695 calculate D2E/DX2 analytically ! ! A9 A(6,1,8) 89.1218 calculate D2E/DX2 analytically ! ! A10 A(7,1,8) 88.1108 calculate D2E/DX2 analytically ! ! A11 A(1,2,4) 108.7902 calculate D2E/DX2 analytically ! ! A12 A(1,3,5) 111.9048 calculate D2E/DX2 analytically ! ! A13 A(2,4,5) 102.6153 calculate D2E/DX2 analytically ! ! A14 A(3,5,4) 102.5725 calculate D2E/DX2 analytically ! ! A15 A(1,6,10) 108.5858 calculate D2E/DX2 analytically ! ! A16 A(1,6,27) 111.3628 calculate D2E/DX2 analytically ! ! A17 A(1,6,36) 108.6039 calculate D2E/DX2 analytically ! ! A18 A(10,6,27) 110.9995 calculate D2E/DX2 analytically ! ! A19 A(10,6,36) 108.5594 calculate D2E/DX2 analytically ! ! A20 A(27,6,36) 108.6596 calculate D2E/DX2 analytically ! ! A21 A(1,7,16) 109.48 calculate D2E/DX2 analytically ! ! A22 A(1,7,24) 102.3051 calculate D2E/DX2 analytically ! ! A23 A(1,7,33) 116.0964 calculate D2E/DX2 analytically ! ! A24 A(16,7,24) 108.4914 calculate D2E/DX2 analytically ! ! A25 A(16,7,33) 109.3603 calculate D2E/DX2 analytically ! ! A26 A(24,7,33) 110.731 calculate D2E/DX2 analytically ! ! A27 A(13,9,20) 108.4862 calculate D2E/DX2 analytically ! ! A28 A(13,9,30) 111.0836 calculate D2E/DX2 analytically ! ! A29 A(20,9,30) 108.0034 calculate D2E/DX2 analytically ! ! A30 A(6,10,11) 106.778 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 110.253 calculate D2E/DX2 analytically ! ! A32 A(6,10,13) 110.8434 calculate D2E/DX2 analytically ! ! A33 A(11,10,12) 108.4136 calculate D2E/DX2 analytically ! ! A34 A(11,10,13) 110.1495 calculate D2E/DX2 analytically ! ! A35 A(12,10,13) 110.313 calculate D2E/DX2 analytically ! ! A36 A(9,13,10) 110.6437 calculate D2E/DX2 analytically ! ! A37 A(9,13,14) 109.6148 calculate D2E/DX2 analytically ! ! A38 A(9,13,15) 110.083 calculate D2E/DX2 analytically ! ! A39 A(10,13,14) 111.0908 calculate D2E/DX2 analytically ! ! A40 A(10,13,15) 109.3249 calculate D2E/DX2 analytically ! ! A41 A(14,13,15) 105.9799 calculate D2E/DX2 analytically ! ! A42 A(7,16,17) 108.8059 calculate D2E/DX2 analytically ! ! A43 A(7,16,18) 109.1128 calculate D2E/DX2 analytically ! ! A44 A(7,16,19) 110.192 calculate D2E/DX2 analytically ! ! A45 A(17,16,18) 109.325 calculate D2E/DX2 analytically ! ! A46 A(17,16,19) 109.427 calculate D2E/DX2 analytically ! ! A47 A(18,16,19) 109.9554 calculate D2E/DX2 analytically ! ! A48 A(9,20,21) 109.0312 calculate D2E/DX2 analytically ! ! A49 A(9,20,22) 109.7654 calculate D2E/DX2 analytically ! ! A50 A(9,20,23) 109.5766 calculate D2E/DX2 analytically ! ! A51 A(21,20,22) 108.8728 calculate D2E/DX2 analytically ! ! A52 A(21,20,23) 109.5785 calculate D2E/DX2 analytically ! ! A53 A(22,20,23) 109.9968 calculate D2E/DX2 analytically ! ! A54 A(7,24,25) 106.8288 calculate D2E/DX2 analytically ! ! A55 A(7,24,26) 110.1009 calculate D2E/DX2 analytically ! ! A56 A(7,24,27) 111.4569 calculate D2E/DX2 analytically ! ! A57 A(25,24,26) 108.4364 calculate D2E/DX2 analytically ! ! A58 A(25,24,27) 110.3944 calculate D2E/DX2 analytically ! ! A59 A(26,24,27) 109.5486 calculate D2E/DX2 analytically ! ! A60 A(6,27,24) 112.0522 calculate D2E/DX2 analytically ! ! A61 A(6,27,28) 109.0968 calculate D2E/DX2 analytically ! ! A62 A(6,27,29) 109.4483 calculate D2E/DX2 analytically ! ! A63 A(24,27,28) 111.0115 calculate D2E/DX2 analytically ! ! A64 A(24,27,29) 108.9538 calculate D2E/DX2 analytically ! ! A65 A(28,27,29) 106.0944 calculate D2E/DX2 analytically ! ! A66 A(9,30,31) 106.8018 calculate D2E/DX2 analytically ! ! A67 A(9,30,32) 110.444 calculate D2E/DX2 analytically ! ! A68 A(9,30,33) 111.2338 calculate D2E/DX2 analytically ! ! A69 A(31,30,32) 108.3427 calculate D2E/DX2 analytically ! ! A70 A(31,30,33) 110.1633 calculate D2E/DX2 analytically ! ! A71 A(32,30,33) 109.7744 calculate D2E/DX2 analytically ! ! A72 A(7,33,30) 111.3263 calculate D2E/DX2 analytically ! ! A73 A(7,33,34) 109.1201 calculate D2E/DX2 analytically ! ! A74 A(7,33,35) 109.6323 calculate D2E/DX2 analytically ! ! A75 A(30,33,34) 111.135 calculate D2E/DX2 analytically ! ! A76 A(30,33,35) 109.3741 calculate D2E/DX2 analytically ! ! A77 A(34,33,35) 106.1124 calculate D2E/DX2 analytically ! ! A78 A(6,36,37) 109.8189 calculate D2E/DX2 analytically ! ! A79 A(6,36,38) 108.7566 calculate D2E/DX2 analytically ! ! A80 A(6,36,39) 109.3408 calculate D2E/DX2 analytically ! ! A81 A(37,36,38) 109.8319 calculate D2E/DX2 analytically ! ! A82 A(37,36,39) 109.893 calculate D2E/DX2 analytically ! ! A83 A(38,36,39) 109.1774 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 22.0362 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -175.9554 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) 133.9748 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,4) -85.9116 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,5) 4.7058 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) -106.0405 calculate D2E/DX2 analytically ! ! D7 D(7,1,3,5) -159.367 calculate D2E/DX2 analytically ! ! D8 D(8,1,3,5) 111.6976 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,10) -57.7015 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,27) 179.785 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,36) 60.171 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,10) 53.0258 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,27) -69.4877 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,36) 170.8982 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,10) 108.7775 calculate D2E/DX2 analytically ! ! D16 D(7,1,6,27) -13.736 calculate D2E/DX2 analytically ! ! D17 D(7,1,6,36) -133.3501 calculate D2E/DX2 analytically ! ! D18 D(8,1,6,10) -162.9481 calculate D2E/DX2 analytically ! ! D19 D(8,1,6,27) 74.5383 calculate D2E/DX2 analytically ! ! D20 D(8,1,6,36) -45.0757 calculate D2E/DX2 analytically ! ! D21 D(2,1,7,16) -156.435 calculate D2E/DX2 analytically ! ! D22 D(2,1,7,24) 88.6365 calculate D2E/DX2 analytically ! ! D23 D(2,1,7,33) -32.0457 calculate D2E/DX2 analytically ! ! D24 D(3,1,7,16) -44.4564 calculate D2E/DX2 analytically ! ! D25 D(3,1,7,24) -159.3849 calculate D2E/DX2 analytically ! ! D26 D(3,1,7,33) 79.9329 calculate D2E/DX2 analytically ! ! D27 D(6,1,7,16) 151.3812 calculate D2E/DX2 analytically ! ! D28 D(6,1,7,24) 36.4527 calculate D2E/DX2 analytically ! ! D29 D(6,1,7,33) -84.2295 calculate D2E/DX2 analytically ! ! D30 D(8,1,7,16) 61.8053 calculate D2E/DX2 analytically ! ! D31 D(8,1,7,24) -53.1232 calculate D2E/DX2 analytically ! ! D32 D(8,1,7,33) -173.8054 calculate D2E/DX2 analytically ! ! D33 D(1,2,4,5) -44.2125 calculate D2E/DX2 analytically ! ! D34 D(1,3,5,4) -31.6668 calculate D2E/DX2 analytically ! ! D35 D(2,4,5,3) 43.9816 calculate D2E/DX2 analytically ! ! D36 D(1,6,10,11) 63.16 calculate D2E/DX2 analytically ! ! D37 D(1,6,10,12) -179.2651 calculate D2E/DX2 analytically ! ! D38 D(1,6,10,13) -56.8248 calculate D2E/DX2 analytically ! ! D39 D(27,6,10,11) -174.1065 calculate D2E/DX2 analytically ! ! D40 D(27,6,10,12) -56.5316 calculate D2E/DX2 analytically ! ! D41 D(27,6,10,13) 65.9086 calculate D2E/DX2 analytically ! ! D42 D(36,6,10,11) -54.7407 calculate D2E/DX2 analytically ! ! D43 D(36,6,10,12) 62.8342 calculate D2E/DX2 analytically ! ! D44 D(36,6,10,13) -174.7255 calculate D2E/DX2 analytically ! ! D45 D(1,6,27,24) -12.0449 calculate D2E/DX2 analytically ! ! D46 D(1,6,27,28) 111.2971 calculate D2E/DX2 analytically ! ! D47 D(1,6,27,29) -133.0214 calculate D2E/DX2 analytically ! ! D48 D(10,6,27,24) -133.1581 calculate D2E/DX2 analytically ! ! D49 D(10,6,27,28) -9.8161 calculate D2E/DX2 analytically ! ! D50 D(10,6,27,29) 105.8654 calculate D2E/DX2 analytically ! ! D51 D(36,6,27,24) 107.5361 calculate D2E/DX2 analytically ! ! D52 D(36,6,27,28) -129.1219 calculate D2E/DX2 analytically ! ! D53 D(36,6,27,29) -13.4404 calculate D2E/DX2 analytically ! ! D54 D(1,6,36,37) -176.5915 calculate D2E/DX2 analytically ! ! D55 D(1,6,36,38) 63.1945 calculate D2E/DX2 analytically ! ! D56 D(1,6,36,39) -55.9398 calculate D2E/DX2 analytically ! ! D57 D(10,6,36,37) -58.7022 calculate D2E/DX2 analytically ! ! D58 D(10,6,36,38) -178.9163 calculate D2E/DX2 analytically ! ! D59 D(10,6,36,39) 61.9494 calculate D2E/DX2 analytically ! ! D60 D(27,6,36,37) 62.1197 calculate D2E/DX2 analytically ! ! D61 D(27,6,36,38) -58.0943 calculate D2E/DX2 analytically ! ! D62 D(27,6,36,39) -177.2286 calculate D2E/DX2 analytically ! ! D63 D(1,7,16,17) 73.199 calculate D2E/DX2 analytically ! ! D64 D(1,7,16,18) -46.0097 calculate D2E/DX2 analytically ! ! D65 D(1,7,16,19) -166.8266 calculate D2E/DX2 analytically ! ! D66 D(24,7,16,17) -175.9058 calculate D2E/DX2 analytically ! ! D67 D(24,7,16,18) 64.8854 calculate D2E/DX2 analytically ! ! D68 D(24,7,16,19) -55.9315 calculate D2E/DX2 analytically ! ! D69 D(33,7,16,17) -55.0331 calculate D2E/DX2 analytically ! ! D70 D(33,7,16,18) -174.2418 calculate D2E/DX2 analytically ! ! D71 D(33,7,16,19) 64.9413 calculate D2E/DX2 analytically ! ! D72 D(1,7,24,25) 63.8921 calculate D2E/DX2 analytically ! ! D73 D(1,7,24,26) -178.5577 calculate D2E/DX2 analytically ! ! D74 D(1,7,24,27) -56.7761 calculate D2E/DX2 analytically ! ! D75 D(16,7,24,25) -51.7563 calculate D2E/DX2 analytically ! ! D76 D(16,7,24,26) 65.7939 calculate D2E/DX2 analytically ! ! D77 D(16,7,24,27) -172.4245 calculate D2E/DX2 analytically ! ! D78 D(33,7,24,25) -171.7782 calculate D2E/DX2 analytically ! ! D79 D(33,7,24,26) -54.228 calculate D2E/DX2 analytically ! ! D80 D(33,7,24,27) 67.5536 calculate D2E/DX2 analytically ! ! D81 D(1,7,33,30) -16.4035 calculate D2E/DX2 analytically ! ! D82 D(1,7,33,34) 106.6224 calculate D2E/DX2 analytically ! ! D83 D(1,7,33,35) -137.5593 calculate D2E/DX2 analytically ! ! D84 D(16,7,33,30) 108.0474 calculate D2E/DX2 analytically ! ! D85 D(16,7,33,34) -128.9267 calculate D2E/DX2 analytically ! ! D86 D(16,7,33,35) -13.1084 calculate D2E/DX2 analytically ! ! D87 D(24,7,33,30) -132.4518 calculate D2E/DX2 analytically ! ! D88 D(24,7,33,34) -9.4259 calculate D2E/DX2 analytically ! ! D89 D(24,7,33,35) 106.3925 calculate D2E/DX2 analytically ! ! D90 D(20,9,13,10) 106.3409 calculate D2E/DX2 analytically ! ! D91 D(20,9,13,14) -130.8058 calculate D2E/DX2 analytically ! ! D92 D(20,9,13,15) -14.6078 calculate D2E/DX2 analytically ! ! D93 D(30,9,13,10) -135.0934 calculate D2E/DX2 analytically ! ! D94 D(30,9,13,14) -12.2401 calculate D2E/DX2 analytically ! ! D95 D(30,9,13,15) 103.958 calculate D2E/DX2 analytically ! ! D96 D(13,9,20,21) -54.8117 calculate D2E/DX2 analytically ! ! D97 D(13,9,20,22) -173.9908 calculate D2E/DX2 analytically ! ! D98 D(13,9,20,23) 65.1147 calculate D2E/DX2 analytically ! ! D99 D(30,9,20,21) -175.3079 calculate D2E/DX2 analytically ! ! D100 D(30,9,20,22) 65.513 calculate D2E/DX2 analytically ! ! D101 D(30,9,20,23) -55.3814 calculate D2E/DX2 analytically ! ! D102 D(13,9,30,31) -171.9408 calculate D2E/DX2 analytically ! ! D103 D(13,9,30,32) -54.3347 calculate D2E/DX2 analytically ! ! D104 D(13,9,30,33) 67.8195 calculate D2E/DX2 analytically ! ! D105 D(20,9,30,31) -53.0845 calculate D2E/DX2 analytically ! ! D106 D(20,9,30,32) 64.5216 calculate D2E/DX2 analytically ! ! D107 D(20,9,30,33) -173.3242 calculate D2E/DX2 analytically ! ! D108 D(6,10,13,9) 49.4663 calculate D2E/DX2 analytically ! ! D109 D(6,10,13,14) -72.525 calculate D2E/DX2 analytically ! ! D110 D(6,10,13,15) 170.8637 calculate D2E/DX2 analytically ! ! D111 D(11,10,13,9) -68.4847 calculate D2E/DX2 analytically ! ! D112 D(11,10,13,14) 169.5241 calculate D2E/DX2 analytically ! ! D113 D(11,10,13,15) 52.9128 calculate D2E/DX2 analytically ! ! D114 D(12,10,13,9) 171.8716 calculate D2E/DX2 analytically ! ! D115 D(12,10,13,14) 49.8804 calculate D2E/DX2 analytically ! ! D116 D(12,10,13,15) -66.731 calculate D2E/DX2 analytically ! ! D117 D(7,24,27,6) 48.3634 calculate D2E/DX2 analytically ! ! D118 D(7,24,27,28) -73.894 calculate D2E/DX2 analytically ! ! D119 D(7,24,27,29) 169.6251 calculate D2E/DX2 analytically ! ! D120 D(25,24,27,6) -70.1917 calculate D2E/DX2 analytically ! ! D121 D(25,24,27,28) 167.5509 calculate D2E/DX2 analytically ! ! D122 D(25,24,27,29) 51.07 calculate D2E/DX2 analytically ! ! D123 D(26,24,27,6) 170.4644 calculate D2E/DX2 analytically ! ! D124 D(26,24,27,28) 48.207 calculate D2E/DX2 analytically ! ! D125 D(26,24,27,29) -68.2739 calculate D2E/DX2 analytically ! ! D126 D(9,30,33,7) 48.5175 calculate D2E/DX2 analytically ! ! D127 D(9,30,33,34) -73.3467 calculate D2E/DX2 analytically ! ! D128 D(9,30,33,35) 169.8241 calculate D2E/DX2 analytically ! ! D129 D(31,30,33,7) -69.7143 calculate D2E/DX2 analytically ! ! D130 D(31,30,33,34) 168.4215 calculate D2E/DX2 analytically ! ! D131 D(31,30,33,35) 51.5923 calculate D2E/DX2 analytically ! ! D132 D(32,30,33,7) 171.0588 calculate D2E/DX2 analytically ! ! D133 D(32,30,33,34) 49.1946 calculate D2E/DX2 analytically ! ! D134 D(32,30,33,35) -67.6346 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 5.229858 0.320295 18.702068 2 16 0 3.865240 1.628295 20.005461 3 16 0 3.661057 -1.353066 18.499964 4 16 0 2.358987 0.361659 20.934416 5 16 0 1.780742 -0.811593 19.420684 6 7 0 6.641012 2.091607 18.151572 7 7 0 6.519573 -0.497436 16.908406 8 8 0 6.415913 -0.265272 19.748818 9 7 0 4.375320 1.354785 16.616874 10 6 0 5.830786 3.160690 17.505391 11 1 0 5.105753 3.511424 18.260449 12 1 0 6.478599 4.013201 17.219620 13 6 0 5.095946 2.620547 16.282217 14 1 0 5.791502 2.440281 15.450662 15 1 0 4.381174 3.379277 15.921226 16 6 0 6.651870 -1.972240 17.025365 17 1 0 5.689662 -2.436601 16.762606 18 1 0 6.908760 -2.229549 18.063279 19 1 0 7.438374 -2.341014 16.338900 20 6 0 2.919888 1.646835 16.692075 21 1 0 2.755132 2.465707 17.406285 22 1 0 2.379811 0.756237 17.041738 23 1 0 2.549381 1.946188 15.692388 24 6 0 7.853489 0.119610 17.168476 25 1 0 8.215233 -0.293556 18.122853 26 1 0 8.567269 -0.165606 16.370077 27 6 0 7.758683 1.642169 17.249359 28 1 0 7.614753 2.081454 16.252543 29 1 0 8.715801 2.041174 17.623908 30 6 0 4.583826 0.326017 15.563595 31 1 0 3.912429 -0.514925 15.802239 32 1 0 4.301047 0.726975 14.569161 33 6 0 6.033374 -0.149930 15.535168 34 1 0 6.693605 0.615522 15.102300 35 1 0 6.115945 -1.032008 14.878684 36 6 0 7.230143 2.635842 19.404089 37 1 0 7.856555 3.517744 19.171698 38 1 0 7.844936 1.855099 19.873854 39 1 0 6.421872 2.921961 20.092329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 S 2.296057 0.000000 3 S 2.302634 3.346151 0.000000 4 S 3.636892 2.176262 3.249957 0.000000 5 S 3.700538 3.261924 2.162522 2.000569 0.000000 6 N 2.330654 3.369937 4.568073 5.391909 5.801848 7 N 2.355689 4.599561 3.381756 5.852971 5.372779 8 O 1.686802 3.187067 3.214369 4.272860 4.678777 9 N 2.479605 3.437661 3.374709 4.867552 4.391626 10 C 3.140222 3.530150 5.105967 5.625493 5.987506 11 H 3.223931 2.851336 5.080136 4.961435 5.575869 12 H 4.170678 4.503147 6.194727 6.641134 7.084714 13 C 3.341372 4.044966 4.771469 5.851194 5.711404 14 H 3.921916 5.011587 5.312864 6.795173 6.513214 15 H 4.220275 4.473601 5.437236 6.190907 6.047466 16 C 3.176345 5.441519 3.391576 6.257524 5.550905 17 H 3.401971 5.510717 2.882308 6.027242 4.998568 18 H 3.119049 5.283753 3.392123 5.971451 5.490876 19 H 4.188636 6.478146 4.462552 7.363653 6.621580 20 C 3.337026 3.445658 3.580113 4.468081 3.845365 21 H 3.522232 2.947765 4.074293 4.126943 3.968366 22 H 3.327088 3.427921 2.866562 3.912681 2.911419 23 H 4.345879 4.520525 4.472515 5.479585 4.700676 24 C 3.045590 5.121596 4.638763 6.665616 6.543534 25 H 3.102381 5.114701 4.690980 6.529150 6.584482 26 H 4.100316 6.208315 5.478814 7.723597 7.468631 27 C 3.201979 4.770240 5.227427 6.661536 6.816992 28 H 3.845722 5.324340 5.698996 7.245737 7.241721 29 H 4.034310 5.419430 6.151324 7.361340 7.711144 30 C 3.204279 4.684279 3.506151 5.813510 4.901895 31 H 3.292753 4.718336 2.836087 5.433307 4.210136 32 H 4.255467 5.527717 4.493036 6.664947 5.679471 33 C 3.300910 5.276970 3.983145 6.550933 5.798268 34 H 3.897185 5.750335 4.961433 7.270965 6.694872 35 H 4.151161 6.198930 4.386710 7.261469 6.282701 36 C 3.139384 3.563619 5.428371 5.589452 6.448338 37 H 4.164586 4.493972 6.463609 6.579613 7.464628 38 H 3.250745 3.988326 5.448371 5.783666 6.640110 39 H 3.181570 2.866616 5.332315 4.875581 5.994216 6 7 8 9 10 6 N 0.000000 7 N 2.874605 0.000000 8 O 2.856001 2.851768 0.000000 9 N 2.834002 2.848427 4.074024 0.000000 10 C 1.488944 3.769974 4.136732 2.483774 0.000000 11 H 2.093981 4.460702 4.265582 2.808196 1.103993 12 H 2.141830 4.521546 4.970523 3.443001 1.108198 13 C 2.482236 3.484343 4.699743 1.494473 1.525745 14 H 2.852745 3.359358 5.117035 2.131648 2.177715 15 H 3.426282 4.536097 5.663334 2.140684 2.158410 16 C 4.217026 1.485337 3.222826 4.051992 5.220303 17 H 4.831041 2.114325 3.762920 4.015388 5.648124 18 H 4.330343 2.117879 2.634829 4.621456 5.525210 19 H 4.854863 2.137127 4.120882 4.808170 5.849255 20 C 4.021781 4.195525 5.022153 1.486348 3.380320 21 H 3.974352 4.816546 5.132935 2.117151 3.154754 22 H 4.601390 4.327483 4.966073 2.126223 4.231500 23 H 4.776001 4.817928 6.024554 2.130373 3.940763 24 C 2.515025 1.492553 2.978745 3.731967 3.667833 25 H 2.857971 2.095641 2.425307 4.441839 4.242483 26 H 3.461098 2.143121 4.006764 4.465975 4.454382 27 C 1.505048 2.495907 3.418868 3.453950 2.467437 28 H 2.134148 2.877543 4.378159 3.339867 2.432471 29 H 2.141430 3.432186 3.889013 4.508328 3.096882 30 C 3.747926 2.496740 4.606762 1.487022 3.655250 31 H 4.445058 2.832157 4.680304 2.091342 4.482294 32 H 4.491250 3.448639 5.682082 2.143079 4.109077 33 C 3.498469 1.497643 4.232551 2.486644 3.857852 34 H 3.388164 2.128611 4.737409 2.866163 3.605161 35 H 4.554609 2.137395 4.939238 3.427515 4.955766 36 C 1.487301 4.068264 3.032865 4.190429 2.416345 37 H 2.133558 4.799134 4.088977 4.829547 2.647227 38 H 2.114621 4.010597 2.560022 4.785026 3.372089 39 H 2.122274 4.673241 3.205696 4.327032 2.664324 11 12 13 14 15 11 H 0.000000 12 H 1.794383 0.000000 13 C 2.169599 2.174842 0.000000 14 H 3.084234 2.464830 1.098989 0.000000 15 H 2.452436 2.546935 1.103125 1.758456 0.000000 16 C 5.829792 5.991098 4.905798 4.763430 5.917255 17 H 6.161451 6.513925 5.114490 5.051291 6.020340 18 H 6.020671 6.314168 5.475573 5.466383 6.514293 19 H 6.586691 6.486361 5.487009 5.134388 6.499435 20 C 3.273300 4.306090 2.418952 3.227511 2.393934 21 H 2.710819 4.036556 2.601330 3.611738 2.384119 22 H 4.062890 5.238274 3.380816 4.123974 3.484442 23 H 3.947143 4.695075 2.699565 3.288451 2.337001 24 C 4.499651 4.129526 3.826771 3.547983 4.923213 25 H 4.915859 4.730738 4.648643 4.526471 5.747771 26 H 5.392230 4.748336 4.452017 3.916740 5.503731 27 C 3.399184 2.694679 2.997124 2.782462 4.023562 28 H 3.517326 2.440846 2.576022 2.023861 3.500021 29 H 3.949591 3.009554 3.903737 3.665216 4.845476 30 C 4.206215 4.464068 2.458364 2.437488 3.080805 31 H 4.866035 5.394267 3.385598 3.519625 3.924116 32 H 4.693220 4.750362 2.674329 2.435963 2.978120 33 C 4.657590 4.513010 3.018674 2.602852 3.915878 34 H 4.569620 4.009176 2.822206 2.065162 3.695446 35 H 5.753225 5.573655 4.043694 3.534008 4.853427 36 C 2.566630 2.689580 3.781681 4.211593 4.560664 37 H 2.897814 2.440256 4.095733 4.389929 4.760569 38 H 3.584636 3.683645 4.587234 4.911584 5.472115 39 H 2.331399 3.073513 4.045477 4.708976 4.666014 16 17 18 19 20 16 C 0.000000 17 H 1.100235 0.000000 18 H 1.099757 1.794664 0.000000 19 H 1.107166 1.801848 1.807318 0.000000 20 C 5.209268 4.934681 5.728670 6.036919 0.000000 21 H 5.918196 5.749644 6.303150 6.795339 1.098995 22 H 5.069058 4.607303 5.519950 5.972940 1.098687 23 H 5.827635 5.496870 6.485530 6.534550 1.107368 24 C 2.416651 3.373587 2.685467 2.629674 5.186501 25 H 2.542943 3.580700 2.336340 2.824549 5.818327 26 H 2.713315 3.686748 3.142840 2.451075 5.939827 27 C 3.786708 4.599362 4.046608 4.098448 4.870783 28 H 4.237550 4.937505 4.728841 4.426826 4.735382 29 H 4.552532 5.472643 4.658059 4.742007 5.883573 30 C 3.419878 3.208202 4.264347 3.982788 2.405560 31 H 3.335317 2.788136 4.126771 4.006856 2.539715 32 H 4.341091 4.092391 5.267833 4.731528 2.694532 33 C 2.433935 2.617939 3.388578 2.724126 3.776320 34 H 3.224350 3.616624 4.111948 3.290131 4.222787 35 H 2.404057 2.388254 3.493466 2.365279 4.547458 36 C 5.217964 5.922853 5.056984 5.848747 5.187625 37 H 6.016472 6.778892 5.929443 6.521094 5.832625 38 H 4.917908 5.722216 4.564971 5.501686 5.867128 39 H 5.780343 6.351171 5.558071 6.543730 5.044955 21 22 23 24 25 21 H 0.000000 22 H 1.787749 0.000000 23 H 1.802686 1.807065 0.000000 24 C 5.617292 5.512033 5.800757 0.000000 25 H 6.159522 6.026859 6.559382 1.101091 0.000000 26 H 6.463627 6.291706 6.413573 1.108274 1.792351 27 C 5.073299 5.455296 5.445495 1.527650 2.172202 28 H 5.009460 5.457440 5.098045 2.178247 3.082095 29 H 5.979730 6.491130 6.462549 2.154857 2.439361 30 C 3.364209 2.688435 2.603941 3.648142 4.485620 31 H 3.577215 2.345449 2.815501 4.219145 4.893707 32 H 3.669102 3.131396 2.411732 4.443554 5.384335 33 C 4.592331 4.054555 4.068985 2.460318 3.387809 34 H 4.923729 4.731811 4.392433 2.420814 3.502216 35 H 5.469720 4.672828 4.717218 3.096519 3.934076 36 C 4.903661 5.713086 6.013476 3.423149 3.345645 37 H 5.499817 6.492872 6.537698 3.944645 3.969224 38 H 5.689275 6.252678 6.748027 3.214198 2.796399 39 H 4.568149 5.507697 5.942037 4.295534 4.175468 26 27 28 29 30 26 H 0.000000 27 C 2.166795 0.000000 28 H 2.443437 1.098786 0.000000 29 H 2.542446 1.102528 1.759139 0.000000 30 C 4.093889 3.828025 3.569696 4.925431 0.000000 31 H 4.702339 4.641215 4.544355 5.737988 1.102229 32 H 4.715999 4.469484 3.955886 5.527083 1.108886 33 C 2.667947 3.021053 2.827448 4.044649 1.525950 34 H 2.393332 2.607348 2.078589 3.532743 2.178938 35 H 2.997314 3.933181 3.718543 4.872366 2.158871 36 C 4.340651 2.430967 3.222966 2.393712 5.204583 37 H 4.682015 2.687517 3.262340 2.305259 5.823770 38 H 4.108706 2.634531 3.635672 2.419771 5.617052 39 H 5.290648 3.392257 4.107721 3.482959 5.534146 31 32 33 34 35 31 H 0.000000 32 H 1.792713 0.000000 33 C 2.168630 2.168661 0.000000 34 H 3.082655 2.453771 1.099634 0.000000 35 H 2.444547 2.546308 1.102656 1.760127 0.000000 36 C 5.823048 5.966566 4.915418 4.782778 5.930755 37 H 6.570526 6.450843 5.477242 5.131798 6.493069 38 H 6.136748 6.478548 5.111369 5.062593 6.022999 39 H 6.042711 6.310408 5.509552 5.503989 6.550539 36 37 38 39 36 C 0.000000 37 H 1.106413 0.000000 38 H 1.099186 1.804868 0.000000 39 H 1.099473 1.805778 1.791937 0.000000 Stoichiometry C9H21MoN3OS4 Framework group C1[X(C9H21MoN3OS4)] Deg. of freedom 111 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 42 0 0.015078 0.115671 -0.567705 2 16 0 1.558246 1.683242 0.090499 3 16 0 1.528805 -1.616414 -0.464592 4 16 0 3.553389 0.922298 -0.329604 5 16 0 3.442397 -0.970555 0.308411 6 7 0 -1.802436 1.482768 -0.058160 7 7 0 -1.838237 -1.337791 -0.611804 8 8 0 -0.251811 0.415564 -2.206038 9 7 0 -0.648404 -0.342445 1.777153 10 6 0 -1.723249 1.861164 1.379720 11 1 0 -0.796777 2.448506 1.504131 12 1 0 -2.583942 2.502407 1.655614 13 6 0 -1.681770 0.620068 2.266207 14 1 0 -2.661978 0.124154 2.298429 15 1 0 -1.458946 0.920083 3.304102 16 6 0 -1.571387 -2.452174 -1.556881 17 1 0 -0.836983 -3.134101 -1.102852 18 1 0 -1.158733 -2.041901 -2.490079 19 1 0 -2.506449 -3.005964 -1.768525 20 6 0 0.511381 -0.300891 2.705810 21 1 0 0.862758 0.736667 2.794127 22 1 0 1.327620 -0.919956 2.308790 23 1 0 0.202885 -0.674233 3.701656 24 6 0 -2.907634 -0.472181 -1.190443 25 1 0 -2.592835 -0.218191 -2.214548 26 1 0 -3.862434 -1.032132 -1.245970 27 6 0 -3.106884 0.797368 -0.364452 28 1 0 -3.626971 0.576669 0.577954 29 1 0 -3.762363 1.487466 -0.920941 30 6 0 -1.176274 -1.732548 1.762997 31 1 0 -0.324628 -2.394463 1.536112 32 1 0 -1.574409 -2.005858 2.761205 33 6 0 -2.267057 -1.898800 0.708921 34 1 0 -3.199837 -1.408317 1.022837 35 1 0 -2.506971 -2.969148 0.596468 36 6 0 -1.710602 2.719687 -0.878929 37 1 0 -2.530972 3.411082 -0.608532 38 1 0 -1.788322 2.445937 -1.940640 39 1 0 -0.739533 3.203586 -0.700863 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4181035 0.2408618 0.2243519 Standard basis: def2TZVPP (5D, 7F) There are 1046 symmetry adapted cartesian basis functions of A symmetry. There are 921 symmetry adapted basis functions of A symmetry. 921 basis functions, 1389 primitive gaussians, 1046 cartesian basis functions 91 alpha electrons 91 beta electrons nuclear repulsion energy 2430.8333012916 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53324 LenP2D= 107276. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 921 RedAO= T EigKep= 4.96D-05 NBF= 921 NBsUse= 921 1.00D-06 EigRej= -1.00D+00 NBFU= 921 Defaulting to unpruned grid for atomic number 42. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Inv3: Mode=1 IEnd= 18570432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1863. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 869 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 329. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1446 91. Error on total polarization charges = 0.02090 SCF Done: E(RMN15L) = -2255.48956140 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0239 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 921 NBasis= 921 NAE= 91 NBE= 91 NFC= 0 NFV= 0 NROrb= 921 NOA= 91 NOB= 91 NVA= 830 NVB= 830 **** Warning!!: The largest alpha MO coefficient is 0.16308575D+02 **** Warning!!: The smallest alpha delta epsilon is 0.90462713D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53324 LenP2D= 107276. LDataN: DoStor=T MaxTD1= 9 Len= 602 Number of processors reduced to 9 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 40 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 7.55D-14 1.00D-09 XBig12= 7.36D+02 1.10D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 7.55D-14 1.00D-09 XBig12= 9.89D+02 6.61D+00. 117 vectors produced by pass 2 Test12= 7.55D-14 1.00D-09 XBig12= 3.63D+01 7.51D-01. 117 vectors produced by pass 3 Test12= 7.55D-14 1.00D-09 XBig12= 3.39D-01 4.11D-02. 117 vectors produced by pass 4 Test12= 7.55D-14 1.00D-09 XBig12= 1.49D-03 2.50D-03. 116 vectors produced by pass 5 Test12= 7.55D-14 1.00D-09 XBig12= 5.47D-06 1.47D-04. 45 vectors produced by pass 6 Test12= 7.55D-14 1.00D-09 XBig12= 1.39D-08 7.56D-06. 5 vectors produced by pass 7 Test12= 7.55D-14 1.00D-09 XBig12= 3.52D-11 3.81D-07. 3 vectors produced by pass 8 Test12= 7.55D-14 1.00D-09 XBig12= 9.49D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 754 with 120 vectors. Isotropic polarizability for W= 0.000000 372.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -88.60360 -88.60158 -88.57098 -88.56864 -19.03805 Alpha occ. eigenvalues -- -14.32438 -14.32190 -14.31228 -10.19138 -10.19025 Alpha occ. eigenvalues -- -10.18992 -10.18930 -10.18803 -10.18562 -10.17455 Alpha occ. eigenvalues -- -10.17388 -10.16645 -7.93707 -7.93508 -7.90663 Alpha occ. eigenvalues -- -7.90429 -5.87805 -5.87596 -5.87368 -5.87191 Alpha occ. eigenvalues -- -5.86532 -5.86320 -5.84817 -5.84602 -5.83904 Alpha occ. eigenvalues -- -5.83816 -5.83674 -5.83557 -2.60045 -1.61906 Alpha occ. eigenvalues -- -1.57826 -1.57637 -0.98869 -0.96160 -0.95722 Alpha occ. eigenvalues -- -0.91683 -0.78366 -0.77976 -0.77908 -0.75332 Alpha occ. eigenvalues -- -0.68875 -0.68363 -0.68146 -0.65233 -0.64445 Alpha occ. eigenvalues -- -0.62969 -0.58619 -0.58438 -0.53644 -0.51527 Alpha occ. eigenvalues -- -0.50210 -0.48626 -0.48376 -0.47460 -0.47252 Alpha occ. eigenvalues -- -0.44258 -0.43830 -0.43765 -0.40903 -0.40370 Alpha occ. eigenvalues -- -0.40236 -0.38729 -0.38607 -0.38436 -0.36604 Alpha occ. eigenvalues -- -0.36189 -0.35756 -0.35423 -0.35116 -0.34811 Alpha occ. eigenvalues -- -0.34695 -0.34302 -0.33641 -0.32899 -0.32775 Alpha occ. eigenvalues -- -0.32509 -0.30061 -0.29650 -0.28060 -0.26866 Alpha occ. eigenvalues -- -0.26063 -0.25015 -0.23442 -0.21317 -0.17969 Alpha occ. eigenvalues -- -0.16765 Alpha virt. eigenvalues -- -0.07719 -0.06710 -0.04239 -0.03737 -0.02163 Alpha virt. eigenvalues -- 0.01053 0.01575 0.02144 0.02651 0.02900 Alpha virt. eigenvalues -- 0.03135 0.03947 0.04725 0.05455 0.06169 Alpha virt. eigenvalues -- 0.06392 0.07001 0.07064 0.08542 0.08756 Alpha virt. eigenvalues -- 0.09475 0.09600 0.09692 0.10597 0.10842 Alpha virt. eigenvalues -- 0.11038 0.11150 0.11435 0.11778 0.13559 Alpha virt. eigenvalues -- 0.13674 0.14059 0.14762 0.15136 0.15483 Alpha virt. eigenvalues -- 0.15796 0.16505 0.16572 0.17435 0.17839 Alpha virt. eigenvalues -- 0.18158 0.19567 0.20028 0.20645 0.21087 Alpha virt. eigenvalues -- 0.21516 0.21892 0.22744 0.23237 0.23609 Alpha virt. eigenvalues -- 0.24152 0.24630 0.25111 0.25380 0.25870 Alpha virt. eigenvalues -- 0.27075 0.27471 0.28310 0.28319 0.28848 Alpha virt. eigenvalues -- 0.29081 0.29309 0.29815 0.30100 0.30462 Alpha virt. eigenvalues -- 0.31093 0.31678 0.31779 0.32722 0.33243 Alpha virt. eigenvalues -- 0.33513 0.33965 0.34259 0.35314 0.36083 Alpha virt. eigenvalues -- 0.36436 0.37063 0.37540 0.37767 0.38352 Alpha virt. eigenvalues -- 0.38577 0.39113 0.39234 0.40073 0.40344 Alpha virt. eigenvalues -- 0.41145 0.41427 0.41765 0.41849 0.42158 Alpha virt. eigenvalues -- 0.42563 0.42986 0.43310 0.43812 0.44310 Alpha virt. eigenvalues -- 0.44504 0.45023 0.45171 0.45765 0.45966 Alpha virt. eigenvalues -- 0.46376 0.46877 0.47054 0.48274 0.48718 Alpha virt. eigenvalues -- 0.49084 0.49250 0.49291 0.50273 0.50539 Alpha virt. eigenvalues -- 0.50630 0.50710 0.51285 0.51568 0.52147 Alpha virt. eigenvalues -- 0.53141 0.53422 0.54121 0.55210 0.55583 Alpha virt. eigenvalues -- 0.55941 0.56539 0.57292 0.57869 0.58335 Alpha virt. eigenvalues -- 0.59676 0.60696 0.60945 0.61964 0.62436 Alpha virt. eigenvalues -- 0.63821 0.64534 0.64871 0.65286 0.66394 Alpha virt. eigenvalues -- 0.67035 0.67830 0.68431 0.69034 0.69455 Alpha virt. eigenvalues -- 0.69658 0.71231 0.72523 0.73149 0.73527 Alpha virt. eigenvalues -- 0.74381 0.75125 0.76082 0.77132 0.77851 Alpha virt. eigenvalues -- 0.78748 0.80041 0.80857 0.81966 0.82963 Alpha virt. eigenvalues -- 0.83580 0.83764 0.84167 0.84434 0.84729 Alpha virt. eigenvalues -- 0.86527 0.87730 0.88369 0.88771 0.89413 Alpha virt. eigenvalues -- 0.89987 0.90702 0.91753 0.92035 0.92636 Alpha virt. eigenvalues -- 0.92868 0.94837 0.96268 0.96846 0.97883 Alpha virt. eigenvalues -- 0.98507 0.99180 0.99866 1.00624 1.00957 Alpha virt. eigenvalues -- 1.02024 1.02812 1.03130 1.03610 1.04700 Alpha virt. eigenvalues -- 1.05098 1.05305 1.05544 1.05773 1.06275 Alpha virt. eigenvalues -- 1.07867 1.08318 1.09041 1.09317 1.10537 Alpha virt. eigenvalues -- 1.10937 1.11723 1.12046 1.12900 1.13503 Alpha virt. eigenvalues -- 1.14074 1.14975 1.15741 1.16269 1.16814 Alpha virt. eigenvalues -- 1.18226 1.18914 1.19456 1.20352 1.20930 Alpha virt. eigenvalues -- 1.21496 1.21946 1.22875 1.23425 1.23810 Alpha virt. eigenvalues -- 1.23916 1.24455 1.24715 1.25056 1.26181 Alpha virt. eigenvalues -- 1.26739 1.27573 1.29939 1.30665 1.31759 Alpha virt. eigenvalues -- 1.32004 1.32544 1.32909 1.33561 1.34058 Alpha virt. eigenvalues -- 1.34847 1.35257 1.35929 1.36993 1.38945 Alpha virt. eigenvalues -- 1.38988 1.40634 1.40757 1.41547 1.42697 Alpha virt. eigenvalues -- 1.43360 1.44476 1.45373 1.45909 1.46126 Alpha virt. eigenvalues -- 1.46804 1.47316 1.48264 1.48580 1.49204 Alpha virt. eigenvalues -- 1.49775 1.50493 1.51099 1.51494 1.52513 Alpha virt. eigenvalues -- 1.52675 1.52949 1.53557 1.54417 1.54605 Alpha virt. eigenvalues -- 1.55071 1.55361 1.56354 1.57611 1.57790 Alpha virt. eigenvalues -- 1.58133 1.59243 1.59382 1.59885 1.60839 Alpha virt. eigenvalues -- 1.60970 1.61501 1.62011 1.62687 1.63074 Alpha virt. eigenvalues -- 1.63431 1.63514 1.64648 1.65413 1.65674 Alpha virt. eigenvalues -- 1.66205 1.66754 1.67239 1.67767 1.68261 Alpha virt. eigenvalues -- 1.68904 1.69632 1.70738 1.71197 1.71530 Alpha virt. eigenvalues -- 1.72312 1.72764 1.73019 1.73713 1.74165 Alpha virt. eigenvalues -- 1.74763 1.75740 1.76198 1.76868 1.77237 Alpha virt. eigenvalues -- 1.77638 1.78677 1.79495 1.80060 1.80529 Alpha virt. eigenvalues -- 1.81460 1.82032 1.82538 1.83375 1.83610 Alpha virt. eigenvalues -- 1.84438 1.85430 1.86486 1.87386 1.88205 Alpha virt. eigenvalues -- 1.88450 1.89606 1.89966 1.90100 1.90846 Alpha virt. eigenvalues -- 1.91404 1.91882 1.93294 1.93779 1.94922 Alpha virt. eigenvalues -- 1.95918 1.96152 1.96920 1.97858 1.97968 Alpha virt. eigenvalues -- 1.99071 2.00252 2.00598 2.01662 2.02235 Alpha virt. eigenvalues -- 2.02519 2.03574 2.04380 2.04532 2.05771 Alpha virt. eigenvalues -- 2.06156 2.07691 2.07920 2.09087 2.09540 Alpha virt. eigenvalues -- 2.09771 2.10653 2.12257 2.14295 2.14911 Alpha virt. eigenvalues -- 2.15461 2.17739 2.18122 2.19734 2.20416 Alpha virt. eigenvalues -- 2.21950 2.23390 2.24418 2.25041 2.25890 Alpha virt. eigenvalues -- 2.26245 2.28203 2.28567 2.28792 2.29447 Alpha virt. eigenvalues -- 2.30536 2.31067 2.31689 2.33468 2.34337 Alpha virt. eigenvalues -- 2.34746 2.35804 2.38231 2.39434 2.40397 Alpha virt. eigenvalues -- 2.41391 2.44877 2.45620 2.46255 2.47120 Alpha virt. eigenvalues -- 2.48394 2.49543 2.50738 2.53122 2.54002 Alpha virt. eigenvalues -- 2.54041 2.54835 2.55230 2.56907 2.58117 Alpha virt. eigenvalues -- 2.59721 2.61475 2.62985 2.64354 2.65430 Alpha virt. eigenvalues -- 2.68016 2.68192 2.68921 2.69195 2.70548 Alpha virt. eigenvalues -- 2.71210 2.72525 2.73302 2.73484 2.74479 Alpha virt. eigenvalues -- 2.75879 2.76243 2.76601 2.77922 2.79375 Alpha virt. eigenvalues -- 2.79834 2.80462 2.81537 2.82332 2.82829 Alpha virt. eigenvalues -- 2.83771 2.84251 2.86081 2.86683 2.87631 Alpha virt. eigenvalues -- 2.88222 2.88589 2.90118 2.90497 2.91201 Alpha virt. eigenvalues -- 2.91980 2.93332 2.94281 2.94464 2.94671 Alpha virt. eigenvalues -- 2.96078 2.96969 2.97639 2.98097 2.98408 Alpha virt. eigenvalues -- 3.01187 3.01432 3.03618 3.04806 3.05261 Alpha virt. eigenvalues -- 3.05828 3.06586 3.07108 3.07618 3.08723 Alpha virt. eigenvalues -- 3.09835 3.10466 3.10912 3.11674 3.12198 Alpha virt. eigenvalues -- 3.13419 3.14467 3.15728 3.16038 3.16916 Alpha virt. eigenvalues -- 3.17543 3.18866 3.19177 3.20043 3.20179 Alpha virt. eigenvalues -- 3.21062 3.21932 3.22879 3.23793 3.24463 Alpha virt. eigenvalues -- 3.25336 3.25912 3.26842 3.27586 3.29011 Alpha virt. eigenvalues -- 3.29459 3.30491 3.31254 3.31849 3.32558 Alpha virt. eigenvalues -- 3.32820 3.33311 3.33850 3.34811 3.35145 Alpha virt. eigenvalues -- 3.36579 3.36801 3.37982 3.39864 3.40265 Alpha virt. eigenvalues -- 3.41854 3.43835 3.43972 3.44780 3.46141 Alpha virt. eigenvalues -- 3.46478 3.47569 3.48130 3.48572 3.48768 Alpha virt. eigenvalues -- 3.49381 3.50326 3.51294 3.53255 3.53720 Alpha virt. eigenvalues -- 3.55079 3.55695 3.56699 3.58102 3.58696 Alpha virt. eigenvalues -- 3.59176 3.60235 3.60821 3.61853 3.62915 Alpha virt. eigenvalues -- 3.63729 3.65178 3.66335 3.67120 3.67666 Alpha virt. eigenvalues -- 3.68507 3.68824 3.69460 3.70349 3.71512 Alpha virt. eigenvalues -- 3.72415 3.73405 3.73855 3.75307 3.75896 Alpha virt. eigenvalues -- 3.76171 3.78440 3.79431 3.79550 3.80364 Alpha virt. eigenvalues -- 3.80868 3.81567 3.82529 3.82624 3.83659 Alpha virt. eigenvalues -- 3.84278 3.84773 3.85603 3.86547 3.87186 Alpha virt. eigenvalues -- 3.87577 3.89524 3.89782 3.90316 3.92689 Alpha virt. eigenvalues -- 3.94954 3.95450 3.95540 3.96044 3.97096 Alpha virt. eigenvalues -- 3.99139 3.99774 4.00087 4.00759 4.01556 Alpha virt. eigenvalues -- 4.02654 4.03098 4.05403 4.05779 4.06151 Alpha virt. eigenvalues -- 4.08564 4.09827 4.12252 4.12717 4.13210 Alpha virt. eigenvalues -- 4.16329 4.16569 4.17705 4.18048 4.18816 Alpha virt. eigenvalues -- 4.20105 4.21003 4.22568 4.22742 4.24553 Alpha virt. eigenvalues -- 4.28089 4.29117 4.29527 4.31218 4.31591 Alpha virt. eigenvalues -- 4.32447 4.32736 4.34327 4.34705 4.38565 Alpha virt. eigenvalues -- 4.38975 4.40009 4.40056 4.40802 4.41320 Alpha virt. eigenvalues -- 4.42932 4.43344 4.43746 4.46701 4.46839 Alpha virt. eigenvalues -- 4.47434 4.48209 4.48975 4.49491 4.50541 Alpha virt. eigenvalues -- 4.51767 4.52363 4.53377 4.53629 4.56306 Alpha virt. eigenvalues -- 4.56809 4.57732 4.59412 4.59779 4.60298 Alpha virt. eigenvalues -- 4.60853 4.61129 4.61495 4.62054 4.65148 Alpha virt. eigenvalues -- 4.65640 4.65987 4.67209 4.67472 4.69175 Alpha virt. eigenvalues -- 4.69507 4.70128 4.70533 4.70898 4.71390 Alpha virt. eigenvalues -- 4.72464 4.74753 4.75101 4.77667 4.78315 Alpha virt. eigenvalues -- 4.78381 4.79807 4.81165 4.81864 4.87321 Alpha virt. eigenvalues -- 4.87994 4.88722 4.88936 4.91299 4.91826 Alpha virt. eigenvalues -- 4.92280 4.95463 4.96201 4.96583 4.98196 Alpha virt. eigenvalues -- 4.99208 5.00197 5.05114 5.06020 5.06900 Alpha virt. eigenvalues -- 5.06954 5.10721 5.11499 5.11736 5.12216 Alpha virt. eigenvalues -- 5.12602 5.15566 5.16542 5.16843 5.20012 Alpha virt. eigenvalues -- 5.20976 5.21575 5.23074 5.24367 5.24590 Alpha virt. eigenvalues -- 5.25193 5.27910 5.28031 5.28527 5.29594 Alpha virt. eigenvalues -- 5.30002 5.33732 5.34202 5.36578 5.36885 Alpha virt. eigenvalues -- 5.37118 5.37531 5.40027 5.40218 5.40818 Alpha virt. eigenvalues -- 5.44033 5.44385 5.45314 5.46411 5.47433 Alpha virt. eigenvalues -- 5.47785 5.49715 5.51063 5.51399 5.53089 Alpha virt. eigenvalues -- 5.53684 5.54402 5.55044 5.55219 5.56001 Alpha virt. eigenvalues -- 5.56347 5.56392 5.57820 5.58575 5.58694 Alpha virt. eigenvalues -- 5.60186 5.60487 5.61034 5.62274 5.63967 Alpha virt. eigenvalues -- 5.65150 5.65368 5.66945 5.69364 5.70147 Alpha virt. eigenvalues -- 5.70612 5.73682 5.74037 5.74331 5.75014 Alpha virt. eigenvalues -- 5.76361 5.76903 5.78670 5.80327 5.81087 Alpha virt. eigenvalues -- 5.81612 5.81815 5.82651 5.85375 5.85859 Alpha virt. eigenvalues -- 5.85935 5.88494 5.89025 5.89240 5.90135 Alpha virt. eigenvalues -- 5.90917 5.91264 5.94735 5.96092 5.96636 Alpha virt. eigenvalues -- 5.96862 5.97663 5.98252 5.98412 5.99426 Alpha virt. eigenvalues -- 6.00790 6.01211 6.02207 6.03141 6.03541 Alpha virt. eigenvalues -- 6.04226 6.04531 6.05140 6.05875 6.06501 Alpha virt. eigenvalues -- 6.06732 6.07784 6.08829 6.10761 6.11954 Alpha virt. eigenvalues -- 6.14402 6.15411 6.15933 6.17543 6.19824 Alpha virt. eigenvalues -- 6.20731 6.21683 6.28816 6.30373 6.37238 Alpha virt. eigenvalues -- 6.42615 6.44414 6.45601 6.52533 6.54363 Alpha virt. eigenvalues -- 6.55231 6.58049 6.66474 6.67381 6.81484 Alpha virt. eigenvalues -- 6.88708 6.94110 6.95593 6.96896 6.99115 Alpha virt. eigenvalues -- 6.99883 7.00949 7.03126 7.04879 7.06326 Alpha virt. eigenvalues -- 7.07948 7.09009 7.09482 7.12385 7.14270 Alpha virt. eigenvalues -- 7.15489 7.16846 7.18686 7.20879 7.25464 Alpha virt. eigenvalues -- 7.27307 7.28632 7.31298 7.70208 9.15287 Alpha virt. eigenvalues -- 9.20132 9.30116 9.30809 9.33048 9.36811 Alpha virt. eigenvalues -- 9.41829 9.60062 9.65748 9.70587 9.85605 Alpha virt. eigenvalues -- 9.86794 19.07331 19.24071 19.47766 19.50637 Alpha virt. eigenvalues -- 23.66832 23.67855 23.69295 23.70280 23.78083 Alpha virt. eigenvalues -- 23.79664 23.96683 23.99362 24.00691 26.06363 Alpha virt. eigenvalues -- 33.09653 33.14388 33.16424 44.19492 86.10147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 12.252620 0.275864 0.276175 -0.065993 -0.067678 0.264608 2 S 0.275864 16.225043 -0.024045 0.084830 -0.070898 -0.000574 3 S 0.276175 -0.024045 16.192072 -0.072524 0.095212 -0.002346 4 S -0.065993 0.084830 -0.072524 15.944772 0.281309 0.000345 5 S -0.067678 -0.070898 0.095212 0.281309 15.919076 0.000055 6 N 0.264608 -0.000574 -0.002346 0.000345 0.000055 6.316855 7 N 0.254349 -0.002832 -0.000705 0.000040 0.000430 -0.016062 8 O 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0.003681 0.000665 0.421643 0.514205 0.014170 -0.002447 29 H -0.000821 -0.001042 0.413542 0.014170 0.497508 0.000152 30 C -0.000779 -0.000420 0.003836 -0.002447 0.000152 5.068918 31 H 0.000009 -0.000042 -0.000454 0.000033 0.000008 0.427412 32 H 0.000016 -0.000005 -0.000017 0.000020 -0.000015 0.426931 33 C 0.008361 -0.011114 0.035257 -0.002968 0.000911 0.218120 34 H 0.000816 0.001177 -0.003009 -0.003907 0.000484 -0.024318 35 H -0.000113 0.001505 -0.001787 0.000482 -0.000038 -0.030417 36 C -0.000805 -0.000396 -0.019695 0.000800 -0.011849 -0.000820 37 H 0.000091 -0.000022 -0.011565 0.000893 0.003382 -0.000007 38 H 0.001442 0.000245 0.006513 0.000684 -0.004568 -0.000005 39 H 0.000036 0.000015 0.007585 -0.000501 0.000592 0.000004 31 32 33 34 35 36 1 Mo -0.014663 0.003488 -0.020393 -0.002272 0.002781 -0.011926 2 S -0.000430 -0.000059 0.000840 -0.000058 -0.000005 -0.020541 3 S 0.028176 0.001522 0.006787 -0.000011 -0.000254 0.000616 4 S 0.000135 0.000009 -0.000081 -0.000000 0.000000 0.000166 5 S -0.000693 -0.000094 0.000607 0.000003 0.000019 -0.000030 6 N 0.000271 -0.000204 -0.012129 -0.000247 -0.000143 0.217434 7 N -0.002493 0.004695 0.252760 -0.037070 -0.026335 0.000588 8 O -0.000026 -0.000013 -0.000543 0.000006 -0.000049 -0.012232 9 N -0.051422 -0.035947 -0.036264 -0.005164 0.003960 0.003885 10 C -0.001242 -0.000366 0.009020 -0.001900 0.000329 -0.002237 11 H 0.000029 -0.000014 -0.000078 0.000040 0.000011 -0.003431 12 H 0.000012 0.000018 0.000552 0.000103 -0.000002 -0.006610 13 C 0.008980 -0.010667 0.021922 -0.003463 0.000331 0.002292 14 H 0.000440 0.001082 -0.003764 -0.004821 0.000446 0.000174 15 H -0.000292 0.002363 -0.002182 0.000420 -0.000052 -0.000225 16 C -0.002005 -0.000137 -0.021449 -0.000205 -0.011780 -0.000105 17 H 0.001991 0.000087 0.007277 0.000624 -0.005290 -0.000011 18 H 0.000131 0.000016 0.006607 -0.000358 0.000623 0.000101 19 H -0.000238 0.000001 -0.012973 0.000986 0.003999 -0.000004 20 C -0.004837 -0.004193 0.002586 0.000102 -0.000488 -0.000112 21 H 0.001184 -0.000143 -0.000377 0.000029 0.000027 -0.000067 22 H 0.001555 -0.001185 -0.000202 -0.000027 -0.000041 -0.000013 23 H -0.003080 0.007332 0.001070 -0.000075 -0.000011 0.000035 24 C 0.000299 0.000331 -0.024475 -0.011035 -0.002020 0.012380 25 H 0.000009 0.000016 0.008361 0.000816 -0.000113 -0.000805 26 H -0.000042 -0.000005 -0.011114 0.001177 0.001505 -0.000396 27 C -0.000454 -0.000017 0.035257 -0.003009 -0.001787 -0.019695 28 H 0.000033 0.000020 -0.002968 -0.003907 0.000482 0.000800 29 H 0.000008 -0.000015 0.000911 0.000484 -0.000038 -0.011849 30 C 0.427412 0.426931 0.218120 -0.024318 -0.030417 -0.000820 31 H 0.509179 0.014386 -0.023770 0.003982 -0.002130 -0.000012 32 H 0.014386 0.492195 -0.033473 0.000002 -0.001380 0.000019 33 C -0.023770 -0.033473 4.988772 0.425747 0.412310 0.000974 34 H 0.003982 0.000002 0.425747 0.516390 0.014335 0.000097 35 H -0.002130 -0.001380 0.412310 0.014335 0.501617 0.000021 36 C -0.000012 0.000019 0.000974 0.000097 0.000021 4.731050 37 H -0.000001 -0.000001 0.000106 -0.000018 0.000001 0.414390 38 H -0.000003 -0.000001 -0.000079 0.000014 -0.000001 0.419677 39 H 0.000003 -0.000001 0.000015 -0.000001 -0.000001 0.418996 37 38 39 1 Mo 0.007132 -0.009594 -0.013601 2 S 0.000890 -0.001375 0.010585 3 S -0.000007 0.000100 0.000104 4 S 0.000013 0.000037 -0.000056 5 S 0.000001 -0.000012 0.000035 6 N -0.032390 -0.039326 -0.037230 7 N -0.000185 -0.000841 0.000126 8 O 0.001148 0.004278 -0.003577 9 N -0.000170 0.000079 0.000262 10 C -0.008720 0.007214 -0.002924 11 H -0.003358 0.000888 0.003011 12 H 0.006879 -0.000103 -0.001395 13 C 0.000622 -0.000735 0.000194 14 H -0.000021 0.000026 -0.000015 15 H -0.000016 0.000030 -0.000036 16 C 0.000003 -0.000047 -0.000023 17 H 0.000000 0.000001 0.000001 18 H -0.000005 -0.000028 0.000022 19 H 0.000001 0.000006 0.000000 20 C -0.000011 -0.000039 0.000080 21 H -0.000009 0.000000 -0.000002 22 H -0.000001 0.000003 0.000006 23 H -0.000001 0.000001 -0.000005 24 C 0.000431 0.001575 -0.000923 25 H 0.000091 0.001442 0.000036 26 H -0.000022 0.000245 0.000015 27 C -0.011565 0.006513 0.007585 28 H 0.000893 0.000684 -0.000501 29 H 0.003382 -0.004568 0.000592 30 C -0.000007 -0.000005 0.000004 31 H -0.000001 -0.000003 0.000003 32 H -0.000001 -0.000001 -0.000001 33 C 0.000106 -0.000079 0.000015 34 H -0.000018 0.000014 -0.000001 35 H 0.000001 -0.000001 -0.000001 36 C 0.414390 0.419677 0.418996 37 H 0.561643 -0.013979 -0.014628 38 H -0.013979 0.540604 -0.010037 39 H -0.014628 -0.010037 0.561116 Mulliken charges: 1 1 Mo 0.489870 2 S -0.436722 3 S -0.416591 4 S -0.175180 5 S -0.154418 6 N 0.140003 7 N 0.119914 8 O -0.435011 9 N 0.081588 10 C -0.210053 11 H 0.116506 12 H 0.137335 13 C -0.181739 14 H 0.130971 15 H 0.137788 16 C -0.134967 17 H 0.081216 18 H 0.093895 19 H 0.092780 20 C -0.112813 21 H 0.087579 22 H 0.051235 23 H 0.093349 24 C -0.208913 25 H 0.142432 26 H 0.133687 27 C -0.221274 28 H 0.135130 29 H 0.140719 30 C -0.173630 31 H 0.109618 32 H 0.133399 33 C -0.194285 34 H 0.132602 35 H 0.139542 36 C -0.132574 37 H 0.087487 38 H 0.097357 39 H 0.082165 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.489870 2 S -0.436722 3 S -0.416591 4 S -0.175180 5 S -0.154418 6 N 0.140003 7 N 0.119914 8 O -0.435011 9 N 0.081588 10 C 0.043788 13 C 0.087020 16 C 0.132923 20 C 0.119351 24 C 0.067206 27 C 0.054575 30 C 0.069388 33 C 0.077859 36 C 0.134435 APT charges: 1 1 Mo 1.967237 2 S -0.261874 3 S -0.221645 4 S -0.268115 5 S -0.287133 6 N -0.773138 7 N -0.805869 8 O -1.101757 9 N -0.832176 10 C 0.349999 11 H 0.002816 12 H -0.084767 13 C 0.340853 14 H -0.024626 15 H -0.035821 16 C 0.384941 17 H 0.007462 18 H 0.012817 19 H -0.093565 20 C 0.330425 21 H 0.007580 22 H 0.037250 23 H -0.083516 24 C 0.372150 25 H 0.013886 26 H -0.089159 27 C 0.320280 28 H -0.028794 29 H -0.037972 30 C 0.369678 31 H 0.013349 32 H -0.090409 33 C 0.326246 34 H -0.026795 35 H -0.037535 36 C 0.383261 37 H -0.089071 38 H 0.011176 39 H 0.022334 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Mo 1.967237 2 S -0.261874 3 S -0.221645 4 S -0.268115 5 S -0.287133 6 N -0.773138 7 N -0.805869 8 O -1.101757 9 N -0.832176 10 C 0.268048 13 C 0.280406 16 C 0.311655 20 C 0.291739 24 C 0.296878 27 C 0.253514 30 C 0.292617 33 C 0.261916 36 C 0.327699 Electronic spatial extent (au): = 5769.7401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -17.8358 Y= -1.1397 Z= 6.0311 Tot= 18.8624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -159.7072 YY= -152.1123 ZZ= -154.8607 XY= -0.4079 XZ= 1.0068 YZ= 0.5595 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1471 YY= 3.4478 ZZ= 0.6994 XY= -0.4079 XZ= 1.0068 YZ= 0.5595 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -170.5432 YYY= 1.3916 ZZZ= 16.8711 XYY= -58.2676 XXY= 2.3333 XXZ= -7.0179 XZZ= -34.3375 YZZ= -3.5489 YYZ= -7.3706 XYZ= -4.3942 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4434.7503 YYYY= -2032.6230 ZZZZ= -1587.5196 XXXY= -8.2766 XXXZ= 19.0631 YYYX= 0.1752 YYYZ= -15.7149 ZZZX= -7.3052 ZZZY= 9.6730 XXYY= -1046.8456 XXZZ= -978.4268 YYZZ= -595.4856 XXYZ= -8.7384 YYXZ= 8.0190 ZZXY= 1.2715 N-N= 2.430833301292D+03 E-N=-1.016790840243D+04 KE= 2.202912741169D+03 Exact polarizability: 448.863 -4.401 362.110 19.169 -1.101 305.931 Approx polarizability: 654.741 -14.945 518.397 60.745 -7.970 424.205 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 58311 NPrTT= 156460 LenC2= 53324 LenP2D= 107276. LDataN: DoStor=T MaxTD1=10 Len= 848 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Full mass-weighted force constant matrix: Low frequencies --- -8.3360 -5.6434 -3.2655 -0.0027 0.0005 0.0009 Low frequencies --- 70.8505 80.2636 100.1955 Diagonal vibrational polarizability: 50.0724124 32.7229154 29.3149113 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 70.8262 80.2444 100.1930 Red. masses -- 10.7848 6.7746 10.3113 Frc consts -- 0.0319 0.0257 0.0610 IR Inten -- 0.7414 1.4222 1.0876 Atom AN X Y Z X Y Z X Y Z 1 42 -0.02 0.02 -0.10 -0.00 -0.04 -0.04 -0.01 0.09 -0.03 2 16 -0.07 -0.01 -0.04 -0.05 0.04 -0.15 0.09 0.07 -0.16 3 16 -0.02 0.02 -0.17 0.05 -0.00 0.09 -0.07 0.01 0.10 4 16 0.08 -0.01 0.38 -0.02 0.09 0.02 0.01 -0.19 -0.15 5 16 -0.10 -0.11 0.07 -0.01 0.14 0.16 -0.17 -0.04 0.25 6 7 -0.03 -0.02 -0.01 0.08 0.01 0.03 -0.04 -0.02 0.07 7 7 0.00 -0.01 0.05 -0.09 0.03 -0.01 0.10 -0.01 -0.03 8 8 -0.07 0.03 -0.10 -0.01 -0.15 -0.06 0.00 0.05 -0.04 9 7 0.13 0.05 -0.03 0.04 -0.10 -0.03 0.03 -0.01 0.01 10 6 0.05 0.02 -0.02 0.14 -0.03 0.04 -0.05 -0.07 0.08 11 1 0.03 0.06 -0.09 0.16 -0.07 0.02 -0.05 -0.06 0.11 12 1 0.04 -0.01 0.02 0.17 0.00 0.08 -0.06 -0.09 0.10 13 6 0.14 0.04 0.01 0.11 -0.04 0.02 -0.03 -0.10 0.03 14 1 0.16 0.02 0.10 0.09 0.01 0.05 -0.01 -0.15 -0.03 15 1 0.21 0.08 -0.01 0.17 -0.06 0.01 -0.08 -0.14 0.05 16 6 -0.03 -0.02 0.05 -0.15 0.04 -0.03 0.14 0.05 -0.10 17 1 0.01 0.00 0.02 -0.14 0.02 -0.06 0.17 0.06 -0.15 18 1 -0.10 -0.03 0.02 -0.17 0.04 -0.04 0.11 0.12 -0.08 19 1 -0.04 -0.04 0.12 -0.16 0.05 -0.00 0.16 0.02 -0.12 20 6 0.17 0.06 -0.08 0.06 -0.21 -0.04 0.03 0.07 0.00 21 1 0.17 0.06 -0.11 0.21 -0.25 -0.12 -0.02 0.09 -0.04 22 1 0.15 0.06 -0.11 -0.04 -0.36 -0.01 0.05 0.09 0.04 23 1 0.21 0.07 -0.06 0.01 -0.10 -0.02 0.04 0.10 0.02 24 6 -0.06 -0.05 0.10 -0.06 0.09 0.03 0.04 -0.05 0.02 25 1 -0.12 -0.04 0.08 -0.07 0.10 0.03 0.01 0.00 0.02 26 1 -0.04 -0.08 0.15 -0.09 0.14 0.04 0.07 -0.09 0.02 27 6 -0.04 -0.05 0.10 0.03 0.08 0.06 -0.01 -0.08 0.06 28 1 0.04 -0.06 0.14 0.05 0.10 0.07 0.01 -0.13 0.05 29 1 -0.10 -0.07 0.14 0.05 0.13 0.10 -0.04 -0.10 0.08 30 6 0.15 0.04 0.02 -0.05 -0.07 -0.05 0.12 -0.04 -0.02 31 1 0.14 0.05 -0.01 -0.10 -0.11 -0.10 0.16 0.00 0.01 32 1 0.20 0.05 0.05 -0.03 -0.07 -0.04 0.10 -0.07 -0.03 33 6 0.09 0.01 0.09 -0.10 0.03 -0.02 0.15 -0.10 -0.05 34 1 0.10 -0.01 0.13 -0.05 0.09 0.02 0.10 -0.20 -0.04 35 1 0.10 -0.00 0.12 -0.17 0.05 -0.03 0.25 -0.12 -0.09 36 6 -0.11 -0.04 -0.05 0.11 0.02 0.05 -0.11 0.03 0.13 37 1 -0.10 -0.04 0.00 0.12 0.04 0.07 -0.16 -0.04 0.15 38 1 -0.19 -0.07 -0.03 0.09 0.04 0.05 -0.09 0.07 0.11 39 1 -0.10 -0.02 -0.13 0.12 -0.00 0.06 -0.15 0.08 0.16 4 5 6 A A A Frequencies -- 128.5101 143.2518 153.4183 Red. masses -- 11.7189 3.5745 3.6472 Frc consts -- 0.1140 0.0432 0.0506 IR Inten -- 2.5665 0.4717 1.5414 Atom AN X Y Z X Y Z X Y Z 1 42 -0.02 -0.02 -0.09 -0.01 0.00 -0.05 -0.01 -0.05 -0.02 2 16 -0.06 -0.05 0.32 -0.04 0.01 -0.02 -0.04 -0.03 0.01 3 16 -0.06 -0.04 0.02 -0.02 -0.01 -0.05 -0.02 -0.04 0.06 4 16 -0.28 -0.01 -0.12 -0.04 0.02 0.02 -0.04 0.03 0.03 5 16 -0.10 0.06 0.09 -0.05 0.00 -0.02 0.04 0.00 -0.02 6 7 0.07 -0.02 -0.04 0.09 0.03 0.02 0.03 0.02 0.05 7 7 0.08 0.00 -0.01 0.05 -0.04 0.06 0.02 0.02 -0.05 8 8 0.16 0.16 -0.08 -0.01 0.00 -0.05 0.01 -0.08 -0.03 9 7 0.13 0.02 0.03 -0.03 -0.03 0.04 -0.01 0.07 0.00 10 6 0.15 0.04 -0.06 0.00 -0.05 0.05 -0.00 0.02 0.05 11 1 0.14 0.06 -0.13 0.01 -0.07 0.13 0.02 -0.02 0.10 12 1 0.15 0.04 -0.05 0.00 -0.03 0.01 0.01 0.05 0.03 13 6 0.19 0.09 0.02 -0.07 -0.07 0.01 -0.07 -0.01 0.00 14 1 0.18 0.11 0.11 -0.08 -0.06 -0.08 -0.06 -0.04 -0.12 15 1 0.25 0.16 -0.02 -0.16 -0.10 0.04 -0.17 -0.08 0.04 16 6 0.03 -0.02 -0.00 0.07 -0.10 0.14 -0.08 0.09 -0.17 17 1 0.03 -0.03 -0.02 0.03 -0.09 0.22 -0.03 0.05 -0.31 18 1 -0.00 -0.04 -0.03 0.13 -0.17 0.13 -0.18 0.17 -0.18 19 1 0.01 -0.01 0.04 0.07 -0.09 0.12 -0.10 0.11 -0.11 20 6 0.11 -0.09 0.06 -0.04 0.04 0.04 -0.01 0.22 -0.00 21 1 0.20 -0.13 0.10 -0.09 0.06 0.03 -0.20 0.28 0.05 22 1 0.07 -0.15 0.07 -0.00 0.09 0.04 0.10 0.39 -0.03 23 1 0.05 -0.09 0.05 -0.01 0.04 0.05 0.05 0.12 -0.02 24 6 0.06 0.00 0.01 0.09 -0.04 -0.01 -0.01 0.05 0.05 25 1 0.05 0.03 0.01 0.10 -0.14 -0.03 -0.05 0.07 0.04 26 1 0.07 -0.01 0.01 0.06 0.00 0.04 -0.01 0.06 0.07 27 6 0.06 -0.02 0.04 0.10 0.05 -0.11 0.02 0.04 0.06 28 1 0.13 -0.05 0.07 -0.03 0.15 -0.16 0.02 0.04 0.06 29 1 0.01 -0.02 0.10 0.21 0.04 -0.25 0.02 0.05 0.07 30 6 0.07 0.04 0.03 -0.00 -0.03 0.06 0.09 0.04 -0.00 31 1 0.06 0.01 0.07 -0.00 -0.02 0.04 0.14 0.09 0.05 32 1 0.03 0.06 0.02 0.01 -0.04 0.06 0.06 0.02 -0.02 33 6 0.09 0.04 0.02 -0.01 0.00 0.06 0.12 -0.06 -0.04 34 1 0.10 0.05 0.01 0.02 0.07 0.04 0.05 -0.19 -0.03 35 1 0.09 0.04 0.04 -0.07 0.02 0.07 0.26 -0.09 -0.06 36 6 0.05 -0.06 -0.11 0.16 0.12 0.15 0.06 0.03 0.06 37 1 0.11 -0.01 -0.05 0.12 0.07 0.12 0.06 0.03 0.04 38 1 -0.09 -0.11 -0.09 0.31 0.23 0.11 0.09 0.04 0.06 39 1 0.09 -0.10 -0.24 0.13 0.12 0.33 0.06 0.02 0.10 7 8 9 A A A Frequencies -- 174.4974 177.7637 199.7464 Red. masses -- 13.5415 8.6166 4.8533 Frc consts -- 0.2429 0.1604 0.1141 IR Inten -- 0.8289 3.1281 1.1142 Atom AN X Y Z X Y Z X Y Z 1 42 -0.03 0.08 -0.00 -0.04 -0.03 0.15 -0.02 0.02 -0.02 2 16 -0.07 0.10 -0.03 -0.06 0.06 -0.03 0.05 -0.06 0.11 3 16 -0.24 0.03 0.35 0.00 -0.07 -0.09 0.02 0.04 0.11 4 16 -0.04 0.02 0.12 -0.07 -0.00 0.01 0.02 -0.03 -0.02 5 16 0.07 -0.13 -0.25 -0.14 0.01 0.03 0.10 -0.00 0.06 6 7 0.03 0.01 -0.04 0.08 0.05 -0.06 -0.04 0.03 -0.06 7 7 0.08 0.01 -0.03 0.05 -0.02 -0.05 -0.08 -0.01 0.02 8 8 0.01 -0.21 -0.08 -0.19 -0.02 0.17 -0.11 0.04 -0.00 9 7 0.09 -0.07 -0.02 0.09 0.02 -0.13 0.06 -0.02 -0.13 10 6 0.06 -0.02 -0.03 0.06 0.04 -0.06 -0.04 -0.06 -0.03 11 1 0.03 0.02 -0.05 0.04 0.07 -0.05 -0.06 -0.03 -0.01 12 1 0.04 -0.07 0.01 0.04 -0.00 -0.04 -0.06 -0.10 0.01 13 6 0.13 -0.02 -0.01 0.10 0.01 -0.09 0.01 -0.09 -0.10 14 1 0.13 -0.01 0.06 0.10 0.01 -0.10 0.04 -0.13 -0.13 15 1 0.19 0.02 -0.04 0.11 -0.03 -0.09 -0.01 -0.13 -0.08 16 6 0.19 0.02 -0.01 0.10 0.01 -0.07 -0.11 -0.07 0.08 17 1 0.15 0.03 0.06 0.07 -0.01 -0.05 -0.10 -0.04 0.10 18 1 0.28 0.03 0.03 0.17 0.05 -0.03 -0.14 -0.13 0.04 19 1 0.22 0.01 -0.10 0.12 0.02 -0.15 -0.12 -0.08 0.15 20 6 0.10 -0.16 -0.02 0.16 0.05 -0.21 0.09 0.06 -0.16 21 1 0.22 -0.20 -0.06 0.12 0.06 -0.22 -0.02 0.10 -0.12 22 1 0.03 -0.27 0.00 0.15 0.08 -0.26 0.15 0.17 -0.20 23 1 0.06 -0.10 -0.01 0.22 0.02 -0.20 0.15 -0.01 -0.17 24 6 0.07 -0.02 -0.06 0.06 -0.01 -0.06 -0.09 -0.04 0.01 25 1 0.08 -0.02 -0.05 0.05 -0.07 -0.07 -0.13 -0.14 -0.03 26 1 0.08 -0.04 -0.06 0.04 0.02 -0.01 -0.10 -0.03 0.10 27 6 0.05 -0.03 -0.04 0.09 0.04 -0.11 -0.05 0.05 -0.11 28 1 0.07 -0.06 -0.04 0.05 0.09 -0.12 -0.14 0.16 -0.12 29 1 0.03 -0.04 -0.03 0.12 0.03 -0.16 0.03 0.03 -0.22 30 6 0.02 -0.04 -0.02 0.10 -0.00 -0.08 0.11 -0.04 -0.08 31 1 -0.01 -0.09 0.04 0.10 0.00 -0.08 0.08 -0.03 -0.20 32 1 -0.04 0.01 -0.02 0.13 0.04 -0.06 0.23 -0.05 -0.04 33 6 0.04 -0.00 -0.05 0.07 -0.03 -0.05 -0.02 0.02 0.04 34 1 0.05 0.02 -0.06 0.07 -0.03 -0.04 0.05 0.09 0.12 35 1 0.01 0.01 -0.07 0.08 -0.03 -0.04 -0.12 0.04 0.07 36 6 -0.01 0.02 -0.03 0.15 0.04 -0.07 -0.01 0.10 0.06 37 1 -0.06 -0.03 -0.06 0.15 0.06 -0.12 -0.02 0.08 0.10 38 1 0.05 0.01 -0.04 0.20 0.02 -0.07 0.02 0.20 0.03 39 1 -0.04 0.08 0.00 0.15 0.01 -0.03 -0.02 0.08 0.14 10 11 12 A A A Frequencies -- 217.6814 224.2068 243.8051 Red. masses -- 3.9706 5.0715 3.6261 Frc consts -- 0.1109 0.1502 0.1270 IR Inten -- 0.5234 0.1097 1.0272 Atom AN X Y Z X Y Z X Y Z 1 42 0.05 -0.03 0.01 -0.05 -0.06 -0.03 0.00 0.01 0.02 2 16 -0.04 0.04 -0.02 -0.04 -0.12 -0.01 0.01 0.04 -0.01 3 16 -0.00 -0.07 -0.01 0.07 -0.01 0.01 -0.01 0.03 -0.03 4 16 -0.06 -0.01 0.00 0.02 -0.01 -0.01 -0.01 -0.01 -0.00 5 16 -0.01 -0.01 -0.00 0.06 0.01 0.03 -0.04 -0.01 -0.01 6 7 -0.07 0.03 0.05 -0.06 0.03 0.01 -0.05 -0.07 -0.01 7 7 0.00 0.02 -0.03 0.05 0.13 -0.01 -0.03 0.08 -0.03 8 8 0.18 -0.03 -0.01 -0.15 -0.02 -0.01 0.07 -0.10 -0.01 9 7 0.01 0.05 -0.04 0.05 0.04 0.05 0.10 0.01 0.07 10 6 -0.12 0.01 0.06 -0.05 0.02 0.01 -0.12 -0.08 -0.01 11 1 -0.19 0.11 0.06 -0.08 0.06 -0.02 -0.18 0.01 0.01 12 1 -0.19 -0.08 0.07 -0.07 -0.02 0.03 -0.19 -0.17 -0.02 13 6 0.03 0.02 0.06 0.04 0.05 0.05 0.01 -0.06 0.03 14 1 0.04 -0.02 0.17 0.05 0.02 0.13 0.05 -0.14 0.07 15 1 0.13 0.03 0.04 0.09 0.11 0.02 -0.01 0.02 0.01 16 6 -0.03 -0.06 0.05 0.28 0.15 0.03 -0.08 0.03 0.01 17 1 -0.08 -0.07 0.12 0.28 0.22 0.14 -0.06 0.05 0.00 18 1 0.02 -0.15 0.04 0.38 0.18 0.09 -0.14 -0.02 -0.03 19 1 -0.06 -0.02 0.06 0.36 0.06 -0.10 -0.10 0.03 0.10 20 6 0.09 0.03 -0.14 0.02 -0.04 0.09 0.03 0.00 0.18 21 1 0.08 0.03 -0.13 0.09 -0.06 0.10 0.03 0.00 0.21 22 1 0.07 0.06 -0.24 -0.01 -0.09 0.10 0.06 -0.00 0.23 23 1 0.19 -0.02 -0.13 -0.03 -0.02 0.08 -0.05 -0.01 0.15 24 6 0.07 0.05 -0.09 0.01 0.05 -0.06 -0.07 0.02 -0.06 25 1 0.18 0.13 -0.04 0.00 0.06 -0.06 -0.06 -0.00 -0.07 26 1 0.07 0.05 -0.24 0.05 -0.02 -0.06 -0.04 -0.02 -0.05 27 6 -0.03 -0.02 -0.01 -0.06 0.04 -0.04 -0.08 0.03 -0.09 28 1 -0.02 -0.12 -0.03 -0.07 0.01 -0.05 -0.14 0.06 -0.11 29 1 -0.06 -0.02 0.03 -0.05 0.04 -0.04 0.00 0.07 -0.13 30 6 -0.02 0.06 -0.04 0.01 0.05 -0.02 0.16 -0.00 -0.08 31 1 -0.05 0.04 -0.07 -0.00 0.04 -0.03 0.15 0.05 -0.25 32 1 0.01 0.06 -0.03 -0.01 0.02 -0.04 0.24 -0.16 -0.09 33 6 -0.05 0.11 -0.01 0.02 0.13 -0.03 0.05 0.12 0.01 34 1 -0.00 0.19 -0.02 0.06 0.19 -0.03 0.13 0.21 0.10 35 1 -0.14 0.12 0.03 -0.05 0.15 -0.06 -0.08 0.15 0.03 36 6 -0.15 0.07 0.12 -0.07 0.07 0.07 0.11 -0.10 -0.03 37 1 -0.24 -0.03 0.11 -0.05 0.06 0.12 0.15 -0.02 -0.11 38 1 -0.06 0.12 0.10 -0.09 0.13 0.06 0.17 -0.12 -0.03 39 1 -0.22 0.17 0.21 -0.06 0.05 0.08 0.14 -0.17 0.03 13 14 15 A A A Frequencies -- 251.2469 255.9947 273.8209 Red. masses -- 3.4416 3.9176 10.6753 Frc consts -- 0.1280 0.1513 0.4716 IR Inten -- 1.3338 0.3868 3.0031 Atom AN X Y Z X Y Z X Y Z 1 42 0.01 -0.01 0.00 0.04 -0.01 0.02 0.01 -0.03 0.01 2 16 -0.01 -0.00 -0.01 -0.03 0.03 -0.00 -0.11 -0.03 -0.21 3 16 -0.00 -0.01 0.02 0.01 -0.05 -0.03 -0.01 -0.12 0.12 4 16 0.03 0.01 0.00 -0.04 -0.00 0.00 -0.04 0.03 0.05 5 16 0.01 0.01 -0.00 -0.03 -0.01 -0.02 0.07 -0.03 -0.03 6 7 0.02 0.05 -0.03 -0.04 0.10 -0.10 -0.01 -0.06 -0.03 7 7 0.04 -0.08 -0.09 -0.01 0.04 0.09 -0.04 0.03 0.02 8 8 -0.14 0.04 0.04 0.09 -0.05 0.00 0.10 0.61 0.11 9 7 0.06 0.05 0.05 0.05 -0.06 -0.02 0.05 -0.04 0.03 10 6 -0.01 0.04 -0.02 0.06 -0.01 -0.08 -0.01 -0.07 -0.03 11 1 -0.05 0.10 -0.03 0.09 -0.06 -0.08 -0.01 -0.06 -0.04 12 1 -0.05 -0.01 -0.02 0.10 0.02 0.01 -0.01 -0.08 -0.03 13 6 0.06 0.07 0.01 -0.00 -0.05 -0.14 0.00 -0.06 -0.02 14 1 0.07 0.05 0.06 -0.00 -0.05 -0.25 0.01 -0.08 -0.04 15 1 0.07 0.13 -0.01 -0.12 -0.07 -0.11 -0.04 -0.03 -0.02 16 6 -0.16 -0.14 -0.09 0.02 0.11 0.02 -0.02 0.04 0.02 17 1 -0.15 -0.18 -0.18 0.02 0.09 -0.02 -0.06 0.01 0.04 18 1 -0.27 -0.19 -0.16 0.02 0.18 0.05 0.03 0.04 0.04 19 1 -0.24 -0.07 0.06 0.03 0.10 -0.03 -0.03 0.06 -0.04 20 6 -0.02 -0.07 0.17 -0.05 -0.04 0.10 0.02 0.05 0.06 21 1 0.13 -0.11 0.15 0.01 -0.05 0.03 0.06 0.05 -0.10 22 1 -0.08 -0.22 0.28 -0.05 -0.14 0.25 0.01 -0.04 0.17 23 1 -0.18 0.03 0.15 -0.19 0.09 0.11 -0.01 0.22 0.11 24 6 0.07 -0.03 -0.07 -0.06 -0.01 0.11 -0.05 0.00 -0.02 25 1 0.06 -0.04 -0.07 -0.11 -0.08 0.07 -0.01 -0.01 -0.01 26 1 0.05 -0.00 -0.05 -0.05 -0.03 0.19 -0.04 -0.01 -0.03 27 6 0.07 -0.03 -0.06 -0.05 0.08 -0.03 -0.04 0.02 -0.05 28 1 0.07 -0.06 -0.06 -0.09 0.22 -0.02 -0.08 0.06 -0.06 29 1 0.03 -0.07 -0.06 -0.03 0.02 -0.15 0.02 0.05 -0.08 30 6 0.03 0.06 -0.00 0.06 -0.07 0.02 0.05 -0.04 0.01 31 1 0.03 0.05 0.05 0.06 -0.07 0.00 0.03 -0.05 -0.03 32 1 -0.04 0.06 -0.03 0.09 -0.06 0.04 0.06 -0.07 0.01 33 6 0.07 0.01 -0.04 0.03 -0.06 0.06 0.00 0.03 0.04 34 1 0.05 -0.01 -0.08 0.02 -0.10 0.10 0.04 0.07 0.08 35 1 0.10 -0.01 0.04 0.05 -0.06 -0.01 -0.06 0.04 0.03 36 6 -0.09 0.11 0.06 -0.17 0.17 -0.02 0.07 -0.08 -0.04 37 1 -0.17 0.00 0.09 -0.24 0.06 0.02 0.24 0.06 0.11 38 1 -0.03 0.19 0.03 -0.12 0.24 -0.04 -0.16 -0.06 -0.02 39 1 -0.15 0.21 0.13 -0.22 0.27 0.03 0.19 -0.25 -0.22 16 17 18 A A A Frequencies -- 280.8843 300.8005 306.8553 Red. masses -- 21.6155 14.0501 1.9974 Frc consts -- 1.0048 0.7490 0.1108 IR Inten -- 8.0133 9.7249 0.6613 Atom AN X Y Z X Y Z X Y Z 1 42 0.03 0.13 -0.00 -0.14 0.05 0.05 -0.01 0.00 0.01 2 16 -0.34 0.14 -0.05 -0.26 -0.20 0.00 0.01 0.00 -0.01 3 16 0.36 0.05 -0.05 0.16 0.08 0.05 0.01 0.00 0.01 4 16 -0.31 -0.26 -0.02 0.26 -0.03 -0.08 -0.02 0.00 0.01 5 16 0.28 -0.24 0.07 -0.10 0.01 -0.04 -0.01 -0.01 -0.01 6 7 0.07 -0.01 0.02 0.03 0.05 -0.03 0.03 0.00 0.01 7 7 -0.02 -0.03 -0.00 -0.04 -0.07 -0.01 -0.00 0.02 -0.03 8 8 -0.14 -0.09 -0.01 0.43 -0.02 -0.06 -0.02 -0.01 0.01 9 7 -0.05 0.02 0.02 0.02 -0.00 0.03 -0.00 -0.02 -0.01 10 6 -0.01 0.05 0.02 0.07 0.03 -0.02 0.14 -0.01 0.01 11 1 -0.05 0.08 0.07 0.08 0.01 -0.04 0.25 -0.16 -0.02 12 1 -0.06 0.02 -0.06 0.09 0.05 -0.01 0.26 0.13 0.05 13 6 -0.03 0.05 0.04 0.05 0.03 0.00 -0.02 -0.04 -0.03 14 1 -0.03 0.06 0.06 0.04 0.05 0.01 -0.04 0.01 -0.12 15 1 -0.00 0.05 0.03 0.05 0.05 -0.00 -0.09 -0.10 0.01 16 6 -0.04 -0.01 -0.02 -0.06 -0.06 -0.04 0.00 -0.06 0.07 17 1 0.05 0.04 -0.09 0.04 -0.01 -0.12 -0.04 -0.04 0.17 18 1 -0.16 0.02 -0.06 -0.19 -0.03 -0.08 0.06 -0.17 0.05 19 1 -0.02 -0.08 0.06 -0.04 -0.13 0.06 -0.00 -0.06 0.09 20 6 -0.07 -0.05 0.04 0.05 -0.01 0.00 -0.06 0.07 0.06 21 1 -0.03 -0.07 0.10 -0.03 0.01 0.09 -0.25 0.12 0.19 22 1 -0.08 -0.07 0.03 0.09 0.10 -0.08 0.08 0.26 0.04 23 1 -0.09 -0.09 0.02 0.11 -0.13 -0.03 -0.05 -0.09 -0.00 24 6 -0.01 -0.00 0.04 0.04 0.01 -0.03 0.05 0.06 -0.06 25 1 -0.07 -0.02 0.03 0.14 0.04 0.01 0.12 0.14 -0.02 26 1 -0.04 0.04 0.10 0.00 0.09 -0.13 0.04 0.08 -0.16 27 6 0.06 -0.00 0.05 0.04 0.01 -0.02 0.03 -0.01 0.05 28 1 0.10 -0.01 0.07 0.07 -0.01 -0.01 0.07 -0.09 0.05 29 1 0.05 0.02 0.10 0.01 -0.01 -0.01 -0.03 0.01 0.14 30 6 -0.03 0.01 -0.03 0.06 -0.02 -0.01 0.05 -0.04 -0.09 31 1 -0.00 0.06 -0.08 0.09 0.03 -0.05 0.05 0.01 -0.23 32 1 0.02 -0.04 -0.02 0.10 -0.07 -0.01 0.13 -0.15 -0.09 33 6 -0.03 -0.03 -0.01 0.04 -0.07 0.01 -0.02 0.06 -0.03 34 1 -0.05 -0.06 -0.01 0.01 -0.13 0.03 0.04 0.13 0.01 35 1 0.02 -0.04 0.01 0.11 -0.09 0.04 -0.13 0.08 -0.02 36 6 0.09 -0.05 -0.05 -0.00 0.08 -0.01 -0.09 -0.01 -0.02 37 1 0.01 -0.10 -0.19 -0.16 -0.06 -0.15 -0.02 0.01 0.14 38 1 0.25 -0.13 -0.04 0.24 0.08 -0.03 -0.31 -0.03 0.00 39 1 0.03 0.04 0.05 -0.11 0.22 0.18 -0.04 -0.04 -0.23 19 20 21 A A A Frequencies -- 314.3664 332.1199 338.3320 Red. masses -- 9.1803 1.2112 3.9300 Frc consts -- 0.5345 0.0787 0.2650 IR Inten -- 11.4604 2.8522 0.6611 Atom AN X Y Z X Y Z X Y Z 1 42 0.13 0.04 -0.04 0.00 -0.00 -0.00 -0.03 0.01 -0.01 2 16 -0.19 -0.03 0.09 -0.01 -0.01 0.02 0.13 0.03 -0.00 3 16 0.05 -0.16 0.11 0.02 0.02 0.01 0.15 -0.09 0.07 4 16 0.14 0.01 -0.05 0.00 -0.00 -0.00 -0.06 0.05 0.04 5 16 -0.19 0.05 -0.07 -0.02 -0.01 -0.02 -0.09 -0.04 -0.06 6 7 0.04 -0.02 0.03 0.00 0.00 0.02 0.02 -0.05 -0.01 7 7 -0.02 0.04 0.02 -0.00 -0.00 -0.00 -0.04 -0.00 -0.04 8 8 -0.24 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.03 -0.00 9 7 0.00 0.02 -0.06 -0.01 0.00 -0.04 -0.02 0.03 0.01 10 6 -0.10 0.00 0.03 -0.01 0.00 0.02 0.05 -0.01 -0.02 11 1 -0.20 0.13 0.12 -0.02 0.02 0.03 0.09 -0.08 -0.05 12 1 -0.23 -0.13 -0.04 -0.03 -0.01 0.01 0.10 0.07 -0.05 13 6 -0.03 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 0.04 0.03 14 1 -0.01 -0.07 0.00 -0.01 -0.02 -0.02 -0.01 0.06 0.08 15 1 -0.02 -0.07 0.00 -0.00 -0.03 -0.01 0.05 0.08 0.01 16 6 0.01 0.04 0.05 0.01 -0.01 0.02 0.03 -0.01 -0.01 17 1 -0.09 -0.02 0.13 0.01 0.00 0.03 0.26 0.18 -0.09 18 1 0.15 0.01 0.10 0.01 -0.03 0.01 -0.21 0.02 -0.10 19 1 0.01 0.09 -0.07 0.01 -0.03 0.02 0.12 -0.24 0.18 20 6 -0.04 -0.02 -0.00 -0.03 0.06 -0.02 -0.01 0.01 -0.00 21 1 -0.24 0.03 0.29 0.29 -0.02 -0.45 0.01 -0.00 -0.01 22 1 0.09 0.24 -0.11 -0.21 -0.37 0.27 -0.03 -0.01 -0.01 23 1 -0.03 -0.33 -0.11 -0.18 0.57 0.13 -0.01 0.01 0.00 24 6 -0.04 0.02 0.04 0.01 0.02 -0.01 -0.11 -0.05 0.01 25 1 -0.10 0.00 0.02 0.04 0.05 0.01 -0.21 -0.08 -0.03 26 1 -0.04 0.02 0.11 0.01 0.03 -0.04 -0.11 -0.06 0.13 27 6 0.03 -0.00 0.07 0.01 -0.01 0.03 -0.02 -0.03 0.01 28 1 0.07 -0.02 0.08 0.03 -0.04 0.04 0.00 0.00 0.03 29 1 0.01 0.03 0.13 -0.02 0.00 0.07 -0.00 -0.01 0.02 30 6 0.01 0.01 -0.06 0.02 -0.01 -0.03 -0.01 0.03 -0.04 31 1 -0.00 0.02 -0.12 0.02 0.01 -0.09 -0.00 0.05 -0.06 32 1 0.08 -0.01 -0.04 0.07 -0.04 -0.02 0.00 -0.01 -0.04 33 6 -0.04 0.04 0.00 -0.01 -0.00 -0.00 -0.02 0.02 -0.03 34 1 -0.01 0.08 0.04 -0.00 -0.00 0.01 -0.01 0.04 -0.02 35 1 -0.10 0.05 0.00 -0.01 -0.00 -0.00 -0.02 0.02 -0.00 36 6 0.01 -0.08 -0.05 0.01 -0.01 0.01 -0.00 -0.01 0.05 37 1 0.00 -0.07 -0.09 0.07 0.04 0.07 -0.22 -0.19 -0.16 38 1 -0.01 -0.17 -0.02 -0.09 -0.01 0.02 0.38 0.03 0.01 39 1 0.01 -0.05 -0.12 0.05 -0.07 -0.07 -0.16 0.18 0.38 22 23 24 A A A Frequencies -- 340.0546 347.5576 356.5616 Red. masses -- 1.3298 2.4866 1.5480 Frc consts -- 0.0906 0.1770 0.1160 IR Inten -- 0.5527 6.1762 19.6927 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.03 0.01 -0.01 2 16 -0.01 -0.02 -0.01 -0.03 0.05 0.04 0.03 0.04 0.01 3 16 -0.05 0.01 -0.01 0.01 -0.02 -0.01 0.02 -0.07 -0.01 4 16 -0.00 -0.00 -0.00 0.04 -0.02 -0.01 0.02 0.01 0.00 5 16 0.03 0.01 0.02 0.01 0.00 0.00 0.02 0.00 0.00 6 7 0.01 0.02 0.02 0.00 -0.08 -0.03 0.01 0.01 -0.00 7 7 -0.01 0.00 0.00 0.02 0.04 -0.01 -0.01 -0.03 0.00 8 8 -0.01 0.03 0.01 -0.04 -0.01 0.00 0.03 -0.02 -0.01 9 7 -0.00 0.01 -0.02 0.02 -0.06 0.07 -0.01 0.02 0.00 10 6 0.01 0.02 0.02 0.11 -0.09 -0.03 -0.03 0.02 0.00 11 1 0.02 -0.00 0.03 0.18 -0.20 -0.09 -0.05 0.06 0.01 12 1 0.02 0.04 0.03 0.21 0.03 0.00 -0.06 -0.02 -0.03 13 6 -0.01 0.00 -0.00 0.02 -0.05 0.01 0.00 0.02 0.02 14 1 -0.01 0.00 -0.01 0.01 -0.02 -0.02 0.00 0.02 0.06 15 1 -0.00 -0.02 0.00 -0.02 -0.02 0.01 0.04 0.05 0.00 16 6 0.01 -0.00 0.02 -0.05 0.06 -0.05 -0.01 -0.01 -0.03 17 1 -0.08 -0.06 0.09 -0.19 -0.09 -0.04 -0.40 -0.29 0.19 18 1 0.14 -0.03 0.06 0.09 0.07 0.02 0.50 -0.05 0.18 19 1 -0.00 0.06 -0.08 -0.11 0.22 -0.18 -0.10 0.32 -0.45 20 6 -0.03 -0.00 0.01 0.07 0.11 -0.00 -0.01 -0.01 0.01 21 1 0.01 -0.01 -0.01 0.05 0.14 -0.23 0.01 -0.02 0.02 22 1 -0.04 -0.05 0.05 0.06 0.05 0.07 -0.03 -0.03 0.02 23 1 -0.08 0.04 0.01 0.14 0.31 0.10 -0.04 0.00 0.01 24 6 0.00 0.01 0.02 0.01 0.00 -0.06 -0.02 -0.02 0.02 25 1 0.00 0.03 0.02 0.05 0.01 -0.04 -0.05 -0.06 0.00 26 1 -0.00 0.03 0.01 0.04 -0.04 -0.10 -0.03 -0.01 0.07 27 6 0.02 -0.00 0.04 -0.03 -0.02 -0.06 0.01 -0.01 0.01 28 1 0.05 -0.03 0.05 -0.07 -0.00 -0.08 0.03 -0.00 0.02 29 1 -0.01 -0.01 0.07 0.03 0.01 -0.09 0.00 -0.01 0.02 30 6 0.04 -0.01 -0.06 -0.07 -0.02 0.11 0.03 -0.00 -0.03 31 1 0.05 0.03 -0.14 -0.12 -0.12 0.22 0.05 0.04 -0.10 32 1 0.11 -0.07 -0.04 -0.21 0.07 0.08 0.09 -0.06 -0.02 33 6 -0.01 0.00 -0.00 -0.03 0.07 0.01 -0.00 -0.02 0.01 34 1 0.01 0.02 0.03 -0.00 0.14 -0.03 0.01 -0.01 0.03 35 1 -0.03 0.01 0.00 -0.11 0.09 -0.01 -0.01 -0.02 0.03 36 6 -0.00 -0.03 -0.04 -0.05 -0.05 0.02 0.01 0.02 0.00 37 1 -0.31 -0.24 -0.44 -0.20 -0.19 -0.07 0.06 0.05 0.08 38 1 0.51 -0.14 -0.05 0.15 -0.02 0.00 -0.09 0.03 0.01 39 1 -0.22 0.26 0.33 -0.16 0.10 0.20 0.05 -0.04 -0.07 25 26 27 A A A Frequencies -- 357.6189 362.8560 389.8126 Red. masses -- 3.7019 3.8962 15.3209 Frc consts -- 0.2789 0.3022 1.3717 IR Inten -- 40.3490 22.7391 51.3742 Atom AN X Y Z X Y Z X Y Z 1 42 0.06 0.00 0.02 -0.00 -0.02 0.00 0.01 0.19 0.04 2 16 -0.02 -0.11 -0.04 -0.08 0.12 0.05 0.02 -0.32 -0.07 3 16 -0.02 0.13 0.01 -0.09 -0.06 -0.04 -0.13 -0.32 -0.12 4 16 -0.07 0.00 0.00 0.10 -0.04 -0.03 -0.10 0.11 0.03 5 16 -0.05 -0.01 -0.01 0.07 0.02 0.03 0.15 0.12 0.08 6 7 0.00 -0.07 -0.02 0.02 -0.05 -0.00 0.05 -0.05 -0.02 7 7 -0.08 -0.06 -0.05 -0.05 -0.02 -0.07 -0.05 0.00 -0.03 8 8 0.02 -0.01 0.01 0.05 0.01 0.01 0.01 -0.19 -0.02 9 7 0.01 0.04 0.01 -0.02 0.05 -0.03 0.01 -0.02 0.04 10 6 0.08 -0.01 -0.04 0.09 0.01 -0.02 0.02 -0.06 -0.01 11 1 0.14 -0.09 -0.12 0.15 -0.08 -0.08 0.03 -0.06 -0.00 12 1 0.16 0.09 -0.04 0.17 0.13 -0.04 0.02 -0.04 -0.05 13 6 0.04 0.06 0.03 0.01 0.06 0.02 0.00 -0.03 0.02 14 1 0.03 0.09 0.09 -0.00 0.09 0.04 0.00 -0.04 0.03 15 1 0.10 0.11 0.01 0.06 0.07 0.00 -0.01 0.00 0.02 16 6 0.04 -0.02 -0.07 0.09 -0.05 0.01 0.00 0.00 -0.00 17 1 -0.20 -0.16 0.10 0.34 0.20 -0.01 0.26 0.19 -0.13 18 1 0.41 0.01 0.10 -0.14 -0.05 -0.10 -0.31 0.04 -0.12 19 1 0.03 0.13 -0.43 0.21 -0.33 0.21 0.09 -0.23 0.25 20 6 -0.00 0.05 0.02 -0.05 0.02 0.01 0.03 0.06 0.01 21 1 -0.05 0.06 0.06 0.00 0.00 -0.01 0.10 0.05 -0.18 22 1 0.04 0.10 0.01 -0.07 -0.04 0.06 -0.02 -0.06 0.08 23 1 0.00 0.00 0.00 -0.12 0.07 0.01 0.04 0.25 0.09 24 6 -0.13 -0.10 0.00 -0.15 -0.08 0.02 -0.03 -0.04 -0.07 25 1 -0.23 -0.16 -0.05 -0.31 -0.13 -0.04 -0.03 -0.05 -0.07 26 1 -0.14 -0.08 0.14 -0.16 -0.08 0.21 -0.06 0.00 -0.06 27 6 -0.03 -0.04 -0.02 -0.02 -0.02 0.02 0.03 -0.06 -0.04 28 1 -0.04 0.01 -0.01 -0.01 0.02 0.04 0.07 -0.10 -0.02 29 1 0.01 -0.02 -0.04 -0.00 0.00 0.03 0.02 -0.01 0.04 30 6 -0.02 0.05 -0.03 0.01 0.04 -0.09 -0.02 -0.00 0.02 31 1 -0.02 0.05 -0.04 0.03 0.08 -0.14 -0.03 -0.02 0.04 32 1 -0.01 0.03 -0.04 0.05 -0.02 -0.09 -0.07 -0.00 -0.00 33 6 -0.04 0.01 -0.02 -0.01 0.02 -0.05 -0.01 0.01 -0.02 34 1 -0.03 0.03 -0.01 0.01 0.04 -0.03 -0.03 -0.03 -0.01 35 1 -0.06 0.00 0.05 -0.02 0.02 -0.01 0.02 -0.00 -0.01 36 6 0.01 0.01 0.11 0.04 0.02 0.10 -0.02 -0.02 0.01 37 1 0.06 0.01 0.24 0.07 0.02 0.20 0.02 -0.02 0.12 38 1 -0.04 0.16 0.08 -0.01 0.14 0.07 -0.15 0.00 0.01 39 1 0.04 -0.05 0.14 0.06 -0.04 0.13 0.01 -0.04 -0.09 28 29 30 A A A Frequencies -- 411.4022 421.2381 437.9192 Red. masses -- 2.1937 2.2195 2.0815 Frc consts -- 0.2188 0.2320 0.2352 IR Inten -- 7.1817 4.2392 11.8270 Atom AN X Y Z X Y Z X Y Z 1 42 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.00 0.01 2 16 0.01 0.01 -0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 3 16 0.01 -0.01 -0.01 0.01 -0.02 0.01 0.00 0.02 -0.01 4 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 -0.04 -0.01 0.03 -0.11 0.02 0.08 0.07 0.04 0.01 7 7 -0.07 -0.01 -0.01 0.11 0.02 -0.02 0.07 0.02 -0.08 8 8 0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.04 0.00 -0.00 9 7 0.12 0.03 -0.11 -0.02 0.05 -0.03 0.04 -0.05 -0.02 10 6 -0.00 -0.00 0.01 0.07 0.04 0.07 -0.05 -0.01 0.04 11 1 -0.03 0.04 -0.00 0.23 -0.18 -0.03 -0.16 0.13 0.14 12 1 -0.03 -0.07 0.07 0.25 0.23 0.18 -0.18 -0.17 0.01 13 6 0.06 -0.05 -0.12 -0.06 -0.00 -0.01 0.01 -0.07 -0.04 14 1 0.09 -0.11 -0.29 -0.07 0.01 -0.22 0.03 -0.09 -0.07 15 1 -0.08 -0.18 -0.06 -0.18 -0.15 0.06 -0.03 -0.12 -0.02 16 6 0.02 -0.03 0.04 -0.02 -0.05 0.01 0.02 -0.06 -0.02 17 1 -0.03 -0.01 0.15 -0.13 -0.14 0.05 -0.02 -0.05 0.04 18 1 0.13 -0.08 0.07 0.04 -0.16 -0.01 0.04 -0.14 -0.05 19 1 0.05 -0.05 -0.05 -0.11 0.08 0.03 -0.01 -0.03 0.03 20 6 0.00 0.01 0.07 -0.01 -0.08 -0.05 0.01 0.04 0.02 21 1 -0.05 0.02 0.18 0.13 -0.13 -0.02 -0.06 0.06 -0.02 22 1 0.08 0.04 0.18 -0.11 -0.18 -0.08 0.06 0.07 0.07 23 1 -0.18 -0.05 -0.01 -0.05 -0.07 -0.05 -0.01 0.07 0.02 24 6 -0.02 0.05 -0.05 0.01 -0.04 0.05 -0.06 -0.04 0.08 25 1 0.09 0.13 0.01 -0.08 -0.05 0.02 -0.35 -0.13 -0.03 26 1 -0.03 0.08 -0.19 0.07 -0.14 0.13 -0.07 -0.07 0.41 27 6 -0.05 -0.01 0.05 -0.11 0.04 -0.04 0.08 0.02 0.06 28 1 0.00 -0.11 0.05 -0.32 0.19 -0.11 0.10 0.08 0.08 29 1 -0.09 0.02 0.14 0.04 -0.01 -0.27 0.06 0.01 0.06 30 6 -0.05 0.10 0.04 0.01 0.06 -0.00 -0.07 -0.01 0.02 31 1 -0.12 -0.07 0.28 0.02 0.05 0.09 -0.11 -0.13 0.19 32 1 -0.18 0.37 0.07 -0.05 0.11 -0.01 -0.24 0.12 -0.01 33 6 -0.02 -0.04 -0.01 0.09 0.05 -0.03 0.01 0.12 -0.07 34 1 -0.14 -0.23 -0.06 0.09 0.08 -0.08 0.09 0.27 -0.10 35 1 0.20 -0.09 0.01 0.06 0.06 -0.02 -0.19 0.16 -0.05 36 6 0.05 -0.02 0.05 0.00 -0.05 0.00 -0.03 0.01 -0.05 37 1 0.05 0.00 -0.01 0.06 0.05 -0.09 -0.05 -0.02 -0.04 38 1 0.14 0.00 0.04 0.02 -0.13 0.02 -0.09 -0.07 -0.03 39 1 0.05 -0.06 0.15 0.04 -0.12 -0.02 -0.04 0.08 -0.15 31 32 33 A A A Frequencies -- 442.9962 466.8704 472.4133 Red. masses -- 3.5170 2.3277 2.2815 Frc consts -- 0.4067 0.2989 0.3000 IR Inten -- 30.3601 1.6419 3.3671 Atom AN X Y Z X Y Z X Y Z 1 42 0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 2 16 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 3 16 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 4 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 16 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 7 -0.09 0.14 0.05 0.08 -0.01 0.08 -0.11 0.05 0.04 7 7 -0.12 -0.07 -0.09 -0.09 -0.09 0.04 0.05 -0.07 0.03 8 8 -0.02 0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.01 9 7 0.01 -0.06 0.14 0.05 0.06 -0.03 0.02 -0.06 -0.09 10 6 0.01 0.05 0.10 0.02 0.03 0.10 0.00 0.04 0.03 11 1 0.03 0.02 0.06 -0.00 0.06 0.13 -0.01 0.08 -0.07 12 1 0.05 0.06 0.23 -0.02 -0.01 0.06 0.01 0.00 0.16 13 6 0.03 -0.01 0.09 -0.01 -0.02 0.01 0.13 0.03 0.00 14 1 0.02 0.01 0.05 0.00 -0.04 -0.20 0.10 0.10 0.20 15 1 -0.00 0.00 0.10 -0.14 -0.18 0.08 0.32 0.05 -0.05 16 6 0.07 -0.12 -0.01 0.03 0.04 -0.08 0.01 -0.00 -0.08 17 1 0.08 0.00 0.16 0.15 0.08 -0.20 0.09 -0.02 -0.23 18 1 0.17 -0.18 0.01 -0.05 0.24 -0.03 -0.10 0.13 -0.07 19 1 0.17 -0.26 -0.08 0.11 -0.07 -0.15 0.02 -0.01 -0.06 20 6 0.11 0.06 0.04 0.02 -0.01 0.02 -0.08 0.07 0.03 21 1 0.05 0.09 -0.12 0.08 -0.03 0.06 -0.26 0.13 0.06 22 1 0.11 0.08 0.01 -0.00 -0.06 0.04 0.08 0.18 0.17 23 1 0.26 0.15 0.12 -0.05 -0.02 -0.01 -0.18 0.07 -0.00 24 6 -0.09 0.05 -0.06 0.02 -0.04 -0.01 0.08 -0.05 0.05 25 1 -0.07 0.04 -0.06 0.06 -0.11 -0.01 0.12 0.01 0.08 26 1 -0.15 0.15 -0.08 -0.05 0.08 -0.01 0.10 -0.08 -0.05 27 6 -0.06 0.10 -0.04 0.08 0.04 -0.10 -0.07 -0.03 0.01 28 1 -0.12 0.11 -0.06 -0.15 0.19 -0.19 -0.14 0.04 -0.01 29 1 -0.04 0.09 -0.09 0.28 0.05 -0.30 -0.05 -0.11 -0.12 30 6 -0.02 -0.07 0.02 0.01 0.07 -0.02 -0.02 -0.08 -0.01 31 1 -0.00 -0.06 0.05 -0.03 0.05 -0.11 -0.05 -0.11 -0.05 32 1 -0.10 -0.16 -0.03 0.12 0.09 0.03 0.02 -0.02 0.02 33 6 -0.01 -0.10 -0.06 -0.09 0.01 0.08 -0.07 0.02 0.03 34 1 -0.05 -0.18 -0.04 -0.07 0.06 0.05 0.07 0.28 0.04 35 1 0.09 -0.12 -0.04 -0.10 0.00 0.18 -0.35 0.08 0.07 36 6 0.00 0.05 -0.12 -0.09 -0.08 -0.01 0.05 0.01 0.00 37 1 0.03 0.15 -0.29 -0.14 -0.14 0.01 0.12 0.13 -0.09 38 1 0.04 -0.14 -0.07 -0.22 -0.21 0.03 0.12 -0.02 0.01 39 1 0.03 0.02 -0.17 -0.12 0.05 -0.21 0.10 -0.10 0.06 34 35 36 A A A Frequencies -- 524.5596 554.9379 580.0170 Red. masses -- 2.2443 30.9630 2.2892 Frc consts -- 0.3639 5.6180 0.4538 IR Inten -- 9.6026 5.1632 9.4835 Atom AN X Y Z X Y Z X Y Z 1 42 -0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 2 16 0.00 -0.00 -0.00 0.08 -0.01 -0.03 -0.00 0.00 0.00 3 16 0.00 0.00 -0.00 0.06 -0.01 0.04 0.00 0.00 -0.00 4 16 -0.00 -0.00 0.00 -0.08 -0.63 0.26 -0.00 0.00 -0.00 5 16 -0.00 0.00 -0.00 0.01 0.64 -0.27 -0.00 -0.00 0.00 6 7 0.05 -0.05 0.04 -0.00 0.01 0.01 -0.01 0.05 -0.03 7 7 0.02 0.08 0.00 -0.00 0.01 0.01 -0.06 -0.01 -0.02 8 8 0.01 0.00 -0.00 0.02 0.03 -0.00 0.00 0.00 0.00 9 7 -0.02 -0.03 -0.07 0.00 0.00 -0.01 -0.02 0.03 -0.09 10 6 0.01 0.01 0.03 0.01 0.01 0.02 0.01 -0.11 0.06 11 1 -0.07 0.13 -0.01 0.02 -0.02 0.01 0.13 -0.30 0.09 12 1 -0.07 -0.08 -0.01 0.02 0.02 0.04 0.15 0.05 0.11 13 6 0.12 0.05 0.07 0.00 -0.01 0.00 -0.02 -0.08 0.11 14 1 0.08 0.11 0.26 0.00 -0.01 -0.01 -0.00 -0.10 0.40 15 1 0.34 0.08 0.00 -0.00 -0.03 0.01 0.26 0.01 0.02 16 6 -0.03 0.02 0.09 -0.01 0.01 -0.00 0.00 0.01 -0.02 17 1 -0.09 0.01 0.17 -0.00 0.01 -0.03 0.01 0.03 -0.01 18 1 0.01 -0.12 0.04 -0.03 0.03 -0.00 0.03 0.05 0.01 19 1 -0.07 0.06 0.15 -0.02 0.03 0.01 0.04 -0.03 -0.08 20 6 -0.09 0.04 -0.01 -0.00 -0.00 0.00 -0.10 -0.02 -0.05 21 1 -0.19 0.07 0.00 -0.01 -0.00 0.01 -0.05 -0.05 0.04 22 1 0.01 0.09 0.10 0.00 -0.00 0.01 -0.11 -0.06 0.01 23 1 -0.17 0.05 -0.03 -0.02 -0.01 -0.01 -0.23 -0.05 -0.10 24 6 -0.02 0.03 -0.01 -0.00 -0.03 -0.02 -0.05 0.00 -0.08 25 1 -0.06 -0.07 -0.05 -0.02 -0.07 -0.04 -0.03 -0.07 -0.09 26 1 -0.01 0.01 0.09 -0.01 -0.03 0.01 -0.08 0.06 -0.04 27 6 0.01 0.08 -0.10 0.02 -0.04 -0.02 0.04 -0.01 -0.04 28 1 -0.14 0.17 -0.15 0.05 -0.08 -0.01 0.18 -0.16 0.01 29 1 0.19 0.14 -0.23 -0.02 -0.03 0.03 -0.10 0.01 0.14 30 6 -0.01 -0.05 -0.01 -0.00 0.01 0.00 0.07 0.04 0.08 31 1 0.02 -0.04 0.11 -0.01 0.00 -0.00 0.08 -0.01 0.30 32 1 -0.08 0.03 -0.02 0.01 0.02 0.01 -0.04 0.25 0.10 33 6 0.06 -0.10 -0.07 -0.01 0.00 0.01 0.09 0.03 0.07 34 1 -0.02 -0.25 -0.03 -0.02 -0.01 0.01 0.16 0.11 0.15 35 1 0.22 -0.12 -0.19 0.01 0.00 0.00 -0.01 0.05 0.12 36 6 -0.06 -0.08 0.03 0.00 0.00 -0.01 0.00 0.06 -0.08 37 1 -0.11 -0.16 0.06 0.02 0.02 -0.02 0.01 0.09 -0.12 38 1 -0.11 -0.12 0.04 -0.00 -0.01 -0.00 -0.01 -0.02 -0.06 39 1 -0.10 0.03 -0.05 0.02 -0.01 -0.02 0.02 0.05 -0.13 37 38 39 A A A Frequencies -- 583.8799 606.2692 761.2365 Red. masses -- 2.3148 2.9141 2.1370 Frc consts -- 0.4650 0.6311 0.7296 IR Inten -- 6.1326 0.8227 30.5273 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 16 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 16 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 16 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 6 7 0.04 -0.07 -0.01 0.00 0.02 0.08 0.05 -0.02 -0.03 7 7 -0.04 -0.07 -0.05 -0.05 0.05 -0.02 0.04 0.02 -0.01 8 8 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 9 7 -0.03 -0.02 -0.00 -0.03 -0.07 0.01 -0.06 -0.03 0.07 10 6 -0.02 0.01 -0.08 0.02 0.19 0.05 0.08 -0.03 0.05 11 1 -0.08 0.09 -0.05 -0.05 0.32 -0.03 -0.16 0.33 0.05 12 1 -0.10 -0.05 -0.18 -0.07 0.08 0.07 -0.18 -0.39 0.07 13 6 -0.02 0.04 -0.04 0.01 0.08 -0.09 0.13 -0.04 0.01 14 1 -0.04 0.07 0.00 -0.05 0.19 -0.35 0.08 0.05 -0.26 15 1 0.01 0.08 -0.07 -0.18 -0.14 0.02 -0.08 -0.20 0.11 16 6 0.05 -0.10 -0.07 -0.03 0.06 0.02 0.01 -0.04 -0.04 17 1 0.07 -0.03 0.00 -0.03 0.05 0.02 0.00 -0.06 -0.05 18 1 0.10 -0.08 -0.04 -0.02 0.05 0.02 0.01 -0.03 -0.04 19 1 0.11 -0.18 -0.13 -0.02 0.05 0.00 -0.00 -0.00 -0.03 20 6 -0.04 -0.03 -0.03 -0.03 -0.03 -0.03 -0.11 -0.01 -0.07 21 1 -0.01 -0.04 -0.01 -0.04 -0.03 -0.03 -0.14 0.00 -0.09 22 1 -0.06 -0.04 -0.06 -0.03 -0.02 -0.04 -0.10 0.02 -0.08 23 1 -0.02 -0.05 -0.04 0.01 -0.03 -0.01 -0.04 0.01 -0.03 24 6 -0.01 0.12 0.05 -0.08 -0.06 -0.16 -0.04 -0.02 -0.03 25 1 0.14 0.31 0.14 -0.11 -0.19 -0.20 0.02 0.10 0.02 26 1 -0.03 0.19 -0.20 -0.10 -0.04 -0.03 0.03 -0.12 -0.15 27 6 -0.05 0.11 0.06 0.03 -0.10 -0.05 -0.10 -0.02 0.02 28 1 -0.17 0.29 0.04 0.11 -0.33 -0.07 -0.09 0.04 0.03 29 1 0.11 0.14 -0.09 -0.06 -0.01 0.17 -0.04 0.02 -0.00 30 6 0.07 -0.05 0.08 0.07 -0.13 0.10 -0.01 0.09 0.04 31 1 0.11 -0.04 0.23 0.12 -0.09 0.20 -0.01 0.18 -0.25 32 1 -0.04 0.02 0.06 -0.02 -0.10 0.07 0.21 -0.15 0.06 33 6 0.09 0.02 0.04 0.08 0.02 0.05 0.01 0.07 0.07 34 1 0.25 0.27 0.12 0.20 0.15 0.19 -0.14 -0.14 -0.05 35 1 -0.21 0.08 0.13 -0.15 0.08 -0.02 0.29 0.00 0.10 36 6 -0.02 -0.06 0.05 0.01 -0.03 0.05 0.01 0.06 -0.05 37 1 -0.07 -0.14 0.11 0.02 -0.00 0.04 -0.01 0.02 -0.03 38 1 -0.02 0.01 0.03 0.01 -0.03 0.05 0.02 0.07 -0.05 39 1 -0.06 0.01 0.08 0.01 -0.03 0.05 -0.00 0.08 -0.03 40 41 42 A A A Frequencies -- 763.2759 806.3687 870.9815 Red. masses -- 2.0658 3.4438 1.7268 Frc consts -- 0.7091 1.3193 0.7718 IR Inten -- 23.2243 110.5169 1.8619 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 2 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 16 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.07 0.02 0.03 -0.12 0.07 0.06 0.05 0.02 0.06 7 7 0.09 0.02 -0.00 -0.15 -0.05 -0.02 -0.01 0.06 -0.05 8 8 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 0.00 -0.01 9 7 -0.00 -0.01 0.00 -0.06 -0.06 0.12 0.02 -0.07 -0.03 10 6 -0.02 -0.03 -0.04 0.00 -0.08 -0.07 -0.05 0.04 -0.01 11 1 0.03 -0.10 -0.09 -0.02 -0.03 -0.13 0.08 -0.18 0.10 12 1 0.06 0.03 0.06 0.01 -0.18 0.21 0.09 0.24 -0.02 13 6 0.01 -0.00 -0.07 0.08 -0.02 -0.13 -0.07 -0.00 -0.07 14 1 0.02 -0.01 0.05 0.06 0.04 0.01 -0.04 -0.04 0.30 15 1 0.06 0.11 -0.11 0.09 0.19 -0.19 0.25 0.18 -0.19 16 6 0.03 -0.07 -0.07 -0.03 0.06 0.05 0.00 -0.01 -0.02 17 1 0.04 -0.10 -0.11 0.01 0.15 0.12 -0.01 0.01 0.04 18 1 0.00 -0.07 -0.09 0.04 0.12 0.11 0.03 -0.07 -0.04 19 1 0.01 -0.03 -0.03 0.06 -0.07 -0.07 0.00 -0.01 -0.00 20 6 -0.01 -0.00 -0.01 -0.08 -0.01 -0.04 0.02 -0.01 0.01 21 1 -0.02 -0.00 0.00 -0.11 0.01 -0.14 -0.04 0.01 -0.01 22 1 -0.01 0.01 -0.02 -0.09 0.03 -0.13 0.07 0.03 0.05 23 1 -0.00 -0.02 -0.01 0.10 0.01 0.03 0.01 0.00 0.01 24 6 0.00 0.09 -0.05 0.08 -0.01 0.08 -0.04 -0.05 -0.01 25 1 -0.28 -0.20 -0.21 0.07 -0.07 0.07 0.04 0.17 0.06 26 1 -0.04 0.11 0.40 -0.07 0.25 0.12 -0.00 -0.09 -0.21 27 6 0.05 0.11 -0.04 0.17 -0.05 -0.00 0.00 -0.07 0.05 28 1 0.22 -0.20 -0.03 0.01 0.02 -0.07 -0.20 0.19 0.00 29 1 -0.13 0.17 0.24 0.16 -0.21 -0.19 0.22 -0.08 -0.22 30 6 -0.01 0.01 0.07 -0.00 0.10 -0.05 -0.01 -0.00 0.07 31 1 -0.04 0.07 -0.24 0.03 0.11 0.03 -0.08 -0.02 -0.19 32 1 0.29 -0.12 0.15 -0.20 -0.07 -0.17 0.19 -0.12 0.11 33 6 -0.07 0.00 0.10 0.12 0.10 -0.05 -0.01 0.08 0.05 34 1 -0.18 -0.13 -0.02 0.05 -0.05 0.00 -0.19 -0.21 -0.05 35 1 0.12 -0.04 0.06 0.28 0.05 0.10 0.34 0.01 -0.02 36 6 -0.02 -0.08 0.06 -0.02 -0.06 0.05 0.01 0.02 -0.00 37 1 -0.01 -0.04 0.00 0.05 0.08 -0.08 -0.01 0.00 -0.01 38 1 -0.01 -0.12 0.07 0.03 -0.15 0.08 -0.03 -0.04 0.02 39 1 -0.01 -0.10 0.05 0.04 -0.17 0.05 0.00 0.06 -0.07 43 44 45 A A A Frequencies -- 908.2588 913.7158 968.3689 Red. masses -- 2.2628 2.2606 15.1877 Frc consts -- 1.0998 1.1120 8.3912 IR Inten -- 11.7168 10.3591 432.2495 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.03 -0.14 2 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 3 16 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 4 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 7 -0.09 -0.05 -0.08 -0.01 0.04 0.06 0.03 -0.00 -0.02 7 7 -0.05 0.06 -0.08 0.03 0.06 -0.07 0.01 0.00 -0.02 8 8 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.13 -0.16 0.87 9 7 0.03 -0.00 -0.05 -0.03 0.13 0.03 0.03 -0.00 -0.01 10 6 -0.01 0.04 -0.00 0.03 -0.13 -0.02 -0.04 0.08 0.01 11 1 -0.01 0.08 -0.20 -0.04 -0.03 0.04 0.05 -0.06 0.02 12 1 -0.00 0.08 -0.09 -0.03 -0.28 0.15 0.04 0.22 -0.09 13 6 0.01 0.01 0.15 0.05 0.02 -0.07 0.01 -0.05 -0.00 14 1 0.01 -0.01 -0.22 0.05 0.03 -0.07 0.04 -0.10 0.09 15 1 -0.19 -0.28 0.27 -0.04 0.21 -0.10 0.07 -0.07 -0.00 16 6 -0.01 -0.00 -0.03 0.00 0.03 -0.00 -0.00 0.03 0.01 17 1 -0.00 0.13 0.16 -0.06 0.04 0.11 -0.01 0.04 0.05 18 1 0.08 -0.13 -0.05 0.00 -0.16 -0.09 0.01 -0.08 -0.04 19 1 0.05 -0.11 -0.01 -0.03 0.04 0.12 -0.00 0.02 0.02 20 6 -0.01 -0.00 -0.03 -0.01 0.03 0.00 -0.01 -0.00 -0.01 21 1 -0.03 -0.00 0.05 0.19 -0.05 0.13 -0.02 -0.00 -0.01 22 1 0.04 -0.02 0.10 -0.16 -0.08 -0.13 0.02 0.01 0.02 23 1 -0.14 0.00 -0.06 -0.01 -0.09 -0.04 -0.01 0.01 0.01 24 6 0.06 0.06 0.08 -0.03 -0.01 -0.03 0.02 -0.01 0.01 25 1 -0.09 0.11 0.05 -0.08 0.14 -0.01 -0.04 0.01 -0.01 26 1 -0.04 0.22 0.19 -0.01 -0.03 -0.06 0.04 -0.05 -0.05 27 6 0.11 -0.08 -0.00 0.05 -0.07 0.05 -0.02 0.01 -0.00 28 1 -0.02 0.05 -0.05 -0.17 0.14 -0.02 0.03 0.02 0.02 29 1 0.11 -0.26 -0.23 0.22 -0.09 -0.17 -0.03 -0.00 -0.00 30 6 0.02 -0.06 0.08 0.03 -0.04 0.08 0.02 0.02 0.02 31 1 -0.01 -0.06 -0.06 0.15 0.12 0.07 0.01 0.01 0.02 32 1 0.18 -0.04 0.15 0.20 0.02 0.16 0.05 0.05 0.04 33 6 -0.04 0.04 0.02 -0.10 -0.13 -0.01 -0.03 -0.04 -0.00 34 1 -0.13 -0.12 -0.01 0.05 0.14 0.01 -0.00 0.04 -0.03 35 1 0.10 0.02 -0.12 -0.41 -0.04 -0.18 -0.11 -0.01 -0.04 36 6 -0.02 0.01 -0.03 -0.00 0.03 -0.00 0.01 -0.03 0.01 37 1 0.06 0.08 0.03 0.02 0.10 -0.12 -0.01 -0.06 0.04 38 1 0.07 0.19 -0.08 0.02 -0.13 0.04 -0.05 0.09 -0.02 39 1 0.03 -0.16 0.15 0.03 -0.01 -0.07 -0.02 0.01 0.03 46 47 48 A A A Frequencies -- 1000.1960 1007.5219 1012.7281 Red. masses -- 2.2574 2.2472 2.0883 Frc consts -- 1.3305 1.3440 1.2619 IR Inten -- 7.9911 5.8144 27.6925 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 16 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.08 -0.00 0.01 0.02 -0.07 -0.04 0.00 0.02 -0.07 7 7 -0.09 0.02 -0.05 0.02 0.03 -0.04 -0.02 -0.05 -0.00 8 8 -0.00 0.00 -0.00 -0.01 0.01 -0.03 -0.00 0.00 -0.02 9 7 -0.02 0.03 -0.02 -0.02 -0.03 0.09 0.02 0.07 0.04 10 6 0.05 -0.02 0.05 -0.06 0.12 0.08 -0.07 0.06 0.04 11 1 -0.02 0.06 0.21 0.10 -0.13 0.05 0.09 -0.17 0.00 12 1 -0.05 -0.16 0.04 0.09 0.30 0.11 0.09 0.24 0.07 13 6 -0.03 0.01 -0.06 0.06 -0.10 -0.09 0.08 -0.06 -0.03 14 1 -0.06 0.08 0.11 0.09 -0.14 0.17 0.17 -0.23 0.01 15 1 0.11 0.12 -0.12 0.23 -0.12 -0.12 0.04 -0.08 -0.01 16 6 -0.04 0.00 -0.04 0.00 0.02 -0.02 -0.01 0.03 0.03 17 1 0.02 0.25 0.23 -0.04 0.07 0.12 -0.01 0.02 0.02 18 1 0.12 -0.07 0.01 0.03 -0.15 -0.08 -0.01 0.06 0.05 19 1 0.11 -0.23 -0.09 0.00 -0.01 0.08 -0.00 0.01 -0.00 20 6 0.02 0.02 0.02 -0.05 -0.02 0.01 -0.04 0.03 -0.03 21 1 0.15 -0.03 0.11 -0.10 0.01 -0.19 0.13 -0.04 0.13 22 1 -0.06 -0.05 -0.04 -0.06 0.06 -0.14 -0.15 -0.07 -0.09 23 1 -0.01 -0.07 -0.03 0.19 0.04 0.11 -0.09 -0.08 -0.08 24 6 0.17 0.01 0.09 0.03 0.07 0.02 -0.03 -0.07 0.04 25 1 -0.05 -0.21 -0.02 -0.13 0.06 -0.03 0.21 0.01 0.13 26 1 0.15 -0.01 0.33 0.01 0.08 0.17 0.01 -0.11 -0.25 27 6 -0.16 -0.02 -0.08 -0.02 -0.05 -0.02 0.02 0.08 -0.03 28 1 0.02 -0.29 -0.04 -0.05 -0.04 -0.04 0.27 0.11 0.12 29 1 -0.33 -0.10 0.03 -0.00 -0.11 -0.10 -0.14 0.05 0.12 30 6 0.02 -0.04 0.05 0.03 0.11 -0.04 -0.02 -0.05 0.12 31 1 0.04 -0.00 0.00 0.09 0.14 0.12 0.03 0.12 -0.17 32 1 0.06 -0.06 0.06 0.01 0.17 -0.02 0.23 -0.23 0.16 33 6 -0.02 0.04 -0.03 -0.05 -0.11 0.04 0.02 0.03 -0.12 34 1 -0.07 -0.08 0.02 0.10 0.14 0.09 -0.03 0.05 -0.28 35 1 0.04 0.04 -0.15 -0.25 -0.07 0.12 -0.07 0.05 -0.18 36 6 0.03 0.00 0.00 0.01 -0.00 -0.05 0.00 -0.07 0.02 37 1 -0.05 -0.10 0.03 0.01 -0.10 0.18 -0.01 -0.11 0.11 38 1 -0.06 -0.04 0.02 -0.01 0.30 -0.13 -0.04 0.07 -0.01 39 1 -0.03 0.16 -0.11 -0.03 0.02 0.11 -0.03 -0.02 0.06 49 50 51 A A A Frequencies -- 1026.9065 1031.2310 1036.4533 Red. masses -- 2.5793 2.5191 2.3976 Frc consts -- 1.6026 1.5783 1.5175 IR Inten -- 79.0056 74.7601 35.0697 Atom AN X Y Z X Y Z X Y Z 1 42 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 16 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 7 0.04 -0.01 0.09 0.00 0.14 -0.09 -0.01 -0.06 -0.03 7 7 -0.02 0.04 0.03 -0.02 0.13 -0.01 -0.00 0.09 0.12 8 8 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.02 9 7 0.15 0.03 0.11 -0.00 -0.01 0.02 -0.03 0.08 -0.00 10 6 -0.09 -0.01 -0.09 0.06 0.03 -0.02 -0.01 -0.01 0.11 11 1 0.07 -0.24 -0.13 -0.05 0.18 0.07 0.03 -0.07 0.09 12 1 0.12 0.28 -0.12 -0.06 -0.10 -0.07 0.02 -0.05 0.28 13 6 0.06 0.03 0.04 -0.03 -0.04 0.03 0.03 0.01 -0.08 14 1 0.20 -0.25 -0.17 -0.05 0.01 0.09 -0.00 0.08 0.04 15 1 -0.23 0.10 0.08 0.02 -0.05 0.03 0.08 0.09 -0.11 16 6 0.01 -0.05 -0.03 0.02 -0.04 -0.10 0.05 -0.12 -0.06 17 1 0.03 -0.03 -0.04 -0.05 0.04 0.13 0.05 -0.21 -0.21 18 1 0.00 0.00 -0.01 0.05 -0.29 -0.19 -0.04 0.03 -0.04 19 1 0.01 -0.04 -0.04 -0.01 -0.04 0.10 -0.03 0.02 -0.06 20 6 -0.16 -0.00 -0.10 -0.01 -0.01 0.01 0.00 0.06 0.03 21 1 -0.10 -0.02 -0.11 -0.03 0.01 -0.08 0.29 -0.05 0.17 22 1 -0.16 0.02 -0.15 -0.02 0.02 -0.05 -0.20 -0.08 -0.17 23 1 0.01 -0.00 -0.04 0.08 0.02 0.05 0.04 -0.12 -0.03 24 6 0.04 -0.01 0.00 -0.01 -0.11 0.06 -0.07 0.05 0.04 25 1 -0.01 -0.08 -0.03 0.22 0.09 0.17 0.09 0.08 0.10 26 1 0.07 -0.07 0.07 0.06 -0.19 -0.31 -0.12 0.17 -0.08 27 6 -0.04 -0.01 0.01 0.02 0.03 -0.05 0.05 -0.05 -0.04 28 1 -0.06 -0.06 -0.01 0.30 0.14 0.12 0.03 -0.07 -0.06 29 1 0.01 0.06 0.03 -0.17 -0.08 0.03 0.04 -0.07 -0.06 30 6 0.07 -0.07 -0.04 0.05 0.03 -0.07 -0.04 -0.11 -0.06 31 1 -0.02 -0.25 0.20 0.03 -0.09 0.20 -0.03 -0.14 0.06 32 1 -0.16 0.17 -0.06 -0.10 0.25 -0.06 -0.28 -0.08 -0.15 33 6 -0.07 0.03 -0.00 -0.07 -0.02 0.07 0.02 0.07 0.02 34 1 -0.13 -0.15 0.11 -0.04 -0.06 0.20 -0.03 -0.16 0.23 35 1 0.07 0.01 -0.12 -0.01 -0.02 -0.05 0.19 0.04 -0.11 36 6 0.03 0.06 0.00 -0.02 -0.12 0.10 -0.01 0.00 -0.05 37 1 -0.07 -0.04 -0.06 0.02 -0.02 -0.02 0.03 -0.00 0.08 38 1 -0.08 -0.17 0.07 0.01 -0.17 0.11 0.02 0.22 -0.11 39 1 -0.01 0.21 -0.19 0.00 -0.14 0.04 -0.00 -0.06 0.10 52 53 54 A A A Frequencies -- 1066.2280 1082.2936 1086.5324 Red. masses -- 1.7966 2.1682 2.1013 Frc consts -- 1.2033 1.4964 1.4616 IR Inten -- 0.9317 26.0207 32.9085 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 0.02 -0.03 0.04 -0.06 -0.10 0.01 -0.01 -0.01 0.04 7 7 -0.01 0.05 0.02 -0.02 0.01 -0.06 0.00 0.01 -0.06 8 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.02 -0.02 -0.03 0.03 -0.02 -0.00 -0.09 0.06 -0.02 10 6 -0.08 -0.06 0.01 -0.02 -0.05 0.09 -0.03 0.04 -0.08 11 1 0.05 -0.23 -0.12 0.01 -0.09 0.03 0.02 -0.01 -0.22 12 1 0.09 0.11 0.12 0.00 -0.10 0.27 0.03 0.17 -0.18 13 6 0.05 0.08 -0.00 -0.02 0.09 -0.03 0.08 -0.11 0.02 14 1 0.07 0.03 -0.23 -0.04 0.13 -0.07 0.07 -0.09 -0.01 15 1 -0.18 0.01 0.06 -0.09 0.21 -0.05 0.10 -0.32 0.07 16 6 0.01 -0.00 -0.06 -0.03 0.04 -0.03 -0.03 0.04 -0.02 17 1 -0.05 0.07 0.15 -0.03 0.19 0.20 -0.02 0.17 0.17 18 1 0.06 -0.23 -0.13 0.08 -0.13 -0.05 0.08 -0.11 -0.04 19 1 0.01 -0.05 0.09 0.05 -0.11 0.02 0.05 -0.10 0.01 20 6 0.04 -0.04 -0.00 -0.01 -0.02 -0.01 0.04 0.08 0.04 21 1 -0.18 0.04 -0.06 -0.07 0.01 -0.08 0.29 -0.03 0.24 22 1 0.20 0.06 0.18 0.04 0.04 0.01 -0.17 -0.12 -0.09 23 1 -0.06 0.10 0.02 0.04 0.03 0.03 -0.05 -0.12 -0.07 24 6 -0.04 0.01 0.09 0.06 -0.12 -0.02 0.04 -0.04 -0.03 25 1 0.19 0.06 0.17 0.12 -0.17 -0.01 -0.04 -0.06 -0.07 26 1 -0.07 0.08 -0.17 0.18 -0.32 -0.10 0.10 -0.15 0.02 27 6 0.01 -0.02 -0.09 0.06 0.14 0.06 -0.00 0.03 0.04 28 1 0.17 -0.14 -0.03 0.06 0.10 0.06 -0.05 0.06 0.02 29 1 -0.15 -0.05 0.07 0.13 0.34 0.23 0.09 0.12 0.04 30 6 -0.09 0.04 0.00 0.02 -0.01 -0.02 -0.09 -0.06 -0.05 31 1 -0.01 0.19 -0.16 -0.02 -0.08 0.04 -0.07 -0.03 -0.05 32 1 0.03 -0.18 -0.02 -0.04 0.04 -0.02 -0.26 -0.19 -0.16 33 6 0.07 -0.04 0.03 -0.02 0.00 0.05 0.05 -0.01 0.12 34 1 0.17 0.14 0.04 -0.04 -0.04 0.04 0.06 -0.01 0.17 35 1 -0.14 -0.00 0.10 0.06 -0.02 0.05 0.12 -0.04 0.28 36 6 0.04 0.05 0.01 -0.01 0.03 -0.09 0.01 0.03 0.01 37 1 -0.07 -0.06 -0.06 0.03 -0.01 0.13 -0.03 0.00 -0.04 38 1 -0.08 -0.17 0.07 0.02 0.32 -0.17 -0.02 -0.08 0.04 39 1 -0.01 0.20 -0.19 -0.02 -0.06 0.17 0.00 0.06 -0.06 55 56 57 A A A Frequencies -- 1097.0951 1143.8699 1147.0495 Red. masses -- 2.5239 1.5480 1.5275 Frc consts -- 1.7898 1.1934 1.1841 IR Inten -- 54.5905 10.8610 11.3297 Atom AN X Y Z X Y Z X Y Z 1 42 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.04 0.07 -0.09 0.04 0.06 -0.05 -0.03 0.01 -0.03 7 7 0.07 -0.09 -0.11 -0.02 0.06 0.03 0.04 -0.02 -0.06 8 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 0.11 0.03 0.03 -0.05 0.02 0.02 -0.08 -0.02 -0.03 10 6 0.00 -0.03 0.08 -0.03 -0.01 0.01 -0.05 -0.03 0.02 11 1 0.01 -0.09 0.28 0.03 -0.15 0.20 0.01 -0.08 -0.21 12 1 0.00 -0.06 0.13 0.03 0.07 0.02 0.05 0.01 0.24 13 6 -0.02 0.08 -0.00 0.05 0.01 -0.00 0.04 0.03 0.00 14 1 0.06 -0.07 -0.05 0.13 -0.16 -0.08 -0.04 0.16 -0.11 15 1 -0.18 0.29 -0.03 -0.15 0.11 0.01 -0.04 -0.09 0.05 16 6 -0.02 0.09 0.06 -0.03 -0.06 -0.00 -0.02 -0.01 0.06 17 1 -0.03 0.10 0.09 0.09 0.02 -0.08 0.08 -0.03 -0.14 18 1 0.03 -0.03 0.02 0.01 0.18 0.12 -0.04 0.25 0.17 19 1 0.01 0.03 0.05 0.06 -0.12 -0.20 0.02 0.00 -0.16 20 6 -0.06 0.01 -0.06 0.06 -0.04 -0.05 0.03 -0.01 0.04 21 1 0.01 -0.01 0.03 -0.19 0.03 0.08 0.01 0.01 -0.03 22 1 -0.05 -0.00 -0.02 0.27 0.00 0.32 0.01 0.01 -0.02 23 1 -0.06 -0.02 -0.06 -0.29 0.11 -0.10 0.08 0.01 0.06 24 6 -0.03 0.06 -0.01 0.05 -0.00 -0.06 -0.00 -0.00 -0.01 25 1 -0.18 0.23 -0.02 -0.12 -0.04 -0.12 -0.15 0.24 0.00 26 1 -0.03 0.06 0.03 0.11 -0.14 0.12 0.05 -0.09 -0.02 27 6 -0.03 -0.04 -0.03 -0.02 -0.01 0.06 0.01 0.01 -0.00 28 1 0.07 0.09 0.05 -0.11 0.11 0.04 0.15 0.17 0.10 29 1 -0.14 -0.22 -0.13 0.10 -0.00 -0.07 -0.11 -0.15 -0.07 30 6 -0.07 -0.07 -0.05 -0.03 0.01 -0.00 0.06 -0.01 -0.02 31 1 -0.22 -0.24 -0.13 0.14 0.21 0.06 0.10 -0.01 0.16 32 1 -0.16 -0.13 -0.10 -0.10 -0.15 -0.07 -0.02 0.15 -0.00 33 6 0.04 -0.03 0.12 0.01 -0.01 0.01 -0.05 0.03 0.02 34 1 0.02 0.04 -0.06 0.08 -0.03 0.23 -0.10 -0.10 0.08 35 1 0.12 -0.08 0.44 -0.06 0.02 -0.14 0.09 0.01 -0.10 36 6 -0.00 -0.08 0.03 -0.03 -0.06 0.00 0.09 -0.02 0.01 37 1 0.01 -0.06 0.05 0.05 0.02 0.06 -0.14 -0.33 0.14 38 1 -0.00 0.02 0.01 0.05 0.10 -0.04 -0.20 -0.02 0.03 39 1 -0.01 -0.06 0.04 -0.01 -0.14 0.12 -0.07 0.36 -0.17 58 59 60 A A A Frequencies -- 1159.1314 1179.5668 1180.9780 Red. masses -- 1.3737 1.8168 1.7710 Frc consts -- 1.0875 1.4894 1.4553 IR Inten -- 7.3022 18.4824 18.4841 Atom AN X Y Z X Y Z X Y Z 1 42 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 0.03 -0.02 -0.03 0.05 -0.08 -0.03 0.04 0.00 -0.06 7 7 0.05 0.01 0.00 0.02 -0.04 -0.04 -0.10 -0.02 -0.03 8 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 7 0.01 0.02 -0.04 -0.06 -0.06 0.05 -0.03 0.03 -0.07 10 6 -0.02 -0.01 0.03 -0.04 0.01 0.05 -0.05 -0.03 0.03 11 1 0.02 -0.07 0.02 0.04 -0.09 -0.05 0.03 -0.16 0.09 12 1 0.01 0.06 -0.08 0.03 0.09 0.03 0.03 0.09 -0.06 13 6 0.02 0.02 -0.01 0.02 0.03 -0.04 0.05 0.05 -0.00 14 1 0.02 0.02 -0.04 -0.02 0.10 -0.02 0.07 0.01 -0.13 15 1 0.03 -0.09 0.02 0.04 -0.04 -0.03 -0.03 -0.10 0.05 16 6 -0.08 -0.03 0.01 0.02 0.03 0.02 0.10 0.02 0.01 17 1 0.13 0.22 0.05 -0.03 -0.06 -0.03 -0.12 -0.31 -0.14 18 1 0.12 0.22 0.21 -0.05 -0.01 -0.02 -0.20 -0.14 -0.19 19 1 0.15 -0.29 -0.30 -0.04 0.10 0.07 -0.17 0.37 0.28 20 6 -0.04 -0.02 0.07 0.05 0.04 -0.05 -0.02 -0.04 0.07 21 1 -0.03 0.00 -0.24 0.07 -0.00 0.27 -0.05 0.01 -0.24 22 1 -0.08 0.10 -0.22 0.05 -0.13 0.21 -0.02 0.12 -0.18 23 1 0.32 0.03 0.19 -0.32 -0.05 -0.19 0.30 0.05 0.19 24 6 -0.02 0.02 0.00 -0.00 0.01 0.04 0.08 -0.02 -0.03 25 1 -0.02 0.08 0.02 -0.04 0.14 0.06 -0.08 -0.10 -0.10 26 1 0.07 -0.13 -0.03 0.04 -0.06 -0.02 0.01 0.05 0.12 27 6 0.01 -0.01 -0.02 -0.00 0.02 -0.04 -0.04 0.03 0.05 28 1 0.05 0.02 0.01 0.14 0.00 0.03 -0.03 0.09 0.07 29 1 0.03 0.05 0.03 -0.06 0.04 0.06 -0.04 -0.05 -0.05 30 6 -0.02 -0.01 -0.00 0.09 0.02 -0.01 -0.01 -0.03 0.02 31 1 -0.01 0.02 -0.03 0.10 -0.03 0.18 0.07 0.08 0.00 32 1 0.08 0.05 0.05 -0.11 0.05 -0.07 -0.01 -0.07 0.01 33 6 0.02 -0.01 0.01 -0.08 0.02 -0.00 0.02 0.03 0.01 34 1 0.03 0.01 0.02 -0.13 -0.06 -0.02 -0.01 -0.06 0.10 35 1 -0.02 0.02 -0.10 0.08 -0.02 0.07 0.06 0.02 -0.03 36 6 -0.06 0.03 0.04 -0.07 0.07 0.05 -0.03 -0.00 0.03 37 1 0.06 0.27 -0.23 0.06 0.35 -0.32 0.03 0.11 -0.10 38 1 0.14 -0.19 0.07 0.17 -0.28 0.11 0.06 -0.10 0.04 39 1 0.08 -0.23 -0.01 0.11 -0.26 -0.08 0.04 -0.12 -0.01 61 62 63 A A A Frequencies -- 1228.9357 1232.3358 1247.9213 Red. masses -- 2.3100 2.4233 2.1739 Frc consts -- 2.0555 2.1683 1.9947 IR Inten -- 4.0211 7.4041 1.4603 Atom AN X Y Z X Y Z X Y Z 1 42 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 16 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 16 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 0.08 0.11 0.04 0.00 -0.02 0.11 -0.06 -0.05 -0.09 7 7 0.06 -0.08 0.07 0.04 -0.03 -0.12 0.03 -0.07 0.10 8 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 7 -0.10 -0.03 -0.04 -0.05 0.14 0.01 -0.03 0.12 0.02 10 6 -0.07 -0.05 -0.06 0.05 0.03 -0.06 0.03 0.04 0.05 11 1 0.02 -0.19 0.04 -0.01 0.10 0.07 0.00 0.10 -0.03 12 1 0.08 0.07 0.13 -0.04 -0.05 -0.14 -0.03 -0.05 0.05 13 6 0.08 0.03 0.04 0.01 -0.08 -0.01 -0.01 -0.04 -0.04 14 1 0.05 0.06 -0.21 0.10 -0.25 0.08 0.03 -0.12 0.12 15 1 -0.13 0.01 0.09 -0.03 0.14 -0.06 0.07 0.02 -0.07 16 6 -0.02 0.06 -0.06 0.02 0.02 0.06 -0.03 0.05 -0.07 17 1 -0.08 0.18 0.23 0.02 -0.09 -0.11 -0.10 0.17 0.24 18 1 0.15 -0.23 -0.10 -0.09 0.11 0.06 0.16 -0.26 -0.12 19 1 0.05 -0.14 0.15 -0.04 0.14 -0.03 0.05 -0.16 0.17 20 6 0.03 0.01 0.05 0.02 -0.10 -0.00 0.02 -0.08 -0.01 21 1 0.05 0.00 -0.01 -0.30 0.03 -0.18 -0.24 0.02 -0.13 22 1 -0.03 -0.00 -0.04 0.28 0.16 0.13 0.24 0.13 0.12 23 1 0.08 -0.02 0.05 0.00 0.25 0.12 -0.02 0.20 0.08 24 6 -0.06 0.04 0.00 -0.02 -0.03 0.09 -0.02 0.03 -0.07 25 1 0.08 -0.09 0.02 0.07 0.13 0.15 0.01 -0.12 -0.09 26 1 -0.06 0.05 -0.02 -0.10 0.13 -0.15 -0.05 0.06 0.07 27 6 -0.03 -0.05 -0.01 -0.00 0.03 -0.09 0.02 -0.02 0.05 28 1 -0.15 -0.14 -0.09 0.10 -0.22 -0.09 -0.05 0.17 0.06 29 1 0.10 0.13 0.06 -0.11 0.05 0.07 0.08 -0.04 -0.05 30 6 0.09 -0.02 -0.02 -0.01 -0.09 -0.01 0.03 -0.07 0.00 31 1 0.06 -0.10 0.13 0.10 0.02 0.11 0.10 -0.01 0.10 32 1 0.02 0.21 0.03 -0.03 0.07 0.01 -0.09 -0.01 -0.03 33 6 -0.04 0.07 -0.03 -0.02 0.04 0.06 -0.01 0.06 -0.02 34 1 -0.16 -0.05 -0.22 -0.10 -0.12 0.09 -0.12 -0.07 -0.13 35 1 0.12 0.01 0.07 0.07 0.04 -0.14 0.10 0.03 -0.00 36 6 -0.04 -0.07 -0.05 -0.03 0.01 -0.06 0.05 0.03 0.06 37 1 0.12 0.03 0.20 0.08 0.09 0.08 -0.12 -0.08 -0.16 38 1 0.08 0.25 -0.13 0.07 0.15 -0.09 -0.10 -0.23 0.13 39 1 -0.04 -0.16 0.26 -0.01 -0.10 0.15 0.03 0.16 -0.25 64 65 66 A A A Frequencies -- 1287.0072 1288.5087 1317.5457 Red. masses -- 1.2880 1.2948 1.3279 Frc consts -- 1.2570 1.2666 1.3581 IR Inten -- 2.3976 2.1193 4.2645 Atom AN X Y Z X Y Z X Y Z 1 42 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 16 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 16 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 7 0.05 0.01 0.00 0.03 -0.01 -0.04 -0.03 -0.05 0.05 7 7 -0.06 -0.01 0.02 0.00 0.03 -0.03 -0.03 0.03 0.04 8 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 7 0.01 0.04 -0.00 -0.05 0.00 0.04 -0.07 -0.03 -0.03 10 6 -0.01 0.03 -0.04 -0.03 0.02 0.00 0.03 0.03 0.01 11 1 -0.02 0.13 -0.43 0.01 -0.02 -0.08 0.00 0.04 0.19 12 1 0.07 -0.09 0.56 0.03 0.00 0.22 -0.03 0.03 -0.22 13 6 -0.03 -0.06 0.02 0.02 -0.02 -0.00 0.04 -0.01 0.01 14 1 -0.08 0.03 0.07 -0.02 0.04 0.00 0.19 -0.31 -0.04 15 1 -0.06 0.10 -0.01 -0.08 0.10 -0.00 -0.27 0.40 -0.04 16 6 0.02 -0.01 -0.00 -0.01 -0.01 0.02 0.00 -0.01 -0.01 17 1 -0.04 -0.07 -0.01 0.04 0.00 -0.05 -0.01 -0.02 0.00 18 1 -0.05 -0.02 -0.04 -0.01 0.04 0.03 -0.00 -0.00 -0.01 19 1 -0.02 0.03 0.04 -0.01 0.02 -0.06 0.01 -0.02 -0.00 20 6 0.00 -0.02 -0.00 0.02 0.01 -0.01 0.02 0.02 0.03 21 1 -0.06 0.01 -0.03 -0.03 0.01 0.08 0.04 0.01 0.01 22 1 0.04 0.03 0.01 0.02 -0.04 0.05 -0.05 -0.03 -0.03 23 1 -0.00 0.05 0.02 -0.05 0.03 -0.01 0.03 -0.04 0.01 24 6 0.01 0.05 0.01 0.02 -0.04 -0.01 0.00 0.02 -0.03 25 1 -0.17 0.20 -0.01 0.17 -0.29 -0.03 -0.13 0.11 -0.05 26 1 0.27 -0.39 0.07 -0.21 0.34 -0.01 0.12 -0.19 0.03 27 6 -0.01 -0.03 -0.03 -0.03 0.01 0.05 0.02 0.02 -0.02 28 1 0.07 0.03 0.02 -0.09 0.01 0.02 0.21 0.19 0.12 29 1 0.11 0.12 0.05 -0.01 -0.02 -0.02 -0.19 -0.26 -0.13 30 6 -0.02 -0.01 0.01 -0.03 -0.02 -0.05 0.01 -0.01 -0.01 31 1 -0.11 -0.09 -0.09 -0.26 -0.29 -0.13 -0.06 -0.11 -0.01 32 1 0.07 0.05 0.06 0.32 0.47 0.21 0.14 0.20 0.09 33 6 0.03 -0.00 -0.02 0.05 -0.01 0.03 0.02 -0.00 -0.02 34 1 0.05 0.02 -0.01 0.06 0.05 -0.08 0.00 0.07 -0.20 35 1 -0.01 -0.01 0.07 -0.01 0.03 -0.15 0.03 -0.04 0.25 36 6 -0.02 -0.00 0.01 -0.00 0.01 0.02 -0.00 0.02 -0.01 37 1 0.04 0.05 0.01 -0.01 0.01 -0.05 0.00 0.03 -0.02 38 1 0.08 -0.00 -0.00 0.02 -0.07 0.04 -0.00 0.01 -0.01 39 1 0.01 -0.06 0.01 0.02 -0.03 -0.05 0.01 -0.01 0.01 67 68 69 A A A Frequencies -- 1319.9849 1327.1722 1330.6920 Red. masses -- 1.2759 1.3591 1.3459 Frc consts -- 1.3098 1.4104 1.4042 IR Inten -- 6.5739 21.9130 13.1708 Atom AN X Y Z X Y Z X Y Z 1 42 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 16 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 0.05 -0.03 0.02 -0.04 -0.00 -0.08 0.00 0.02 -0.02 7 7 0.04 0.03 -0.00 0.00 -0.00 -0.04 -0.02 0.10 -0.02 8 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 7 0.02 -0.02 -0.05 -0.02 -0.05 -0.05 -0.02 0.05 0.01 10 6 -0.00 0.03 -0.03 0.02 0.05 0.01 -0.01 -0.01 0.00 11 1 -0.02 0.11 -0.24 0.00 0.05 0.16 0.01 -0.04 0.01 12 1 0.05 -0.07 0.39 0.01 -0.00 0.10 -0.00 -0.01 0.00 13 6 -0.03 -0.02 0.03 0.02 -0.02 0.04 0.00 0.02 -0.01 14 1 0.06 -0.19 0.03 0.15 -0.29 -0.02 -0.02 0.06 -0.02 15 1 -0.14 0.20 -0.00 -0.24 0.38 -0.02 0.15 -0.19 0.01 16 6 -0.02 -0.01 -0.00 0.01 -0.00 0.02 0.00 -0.05 0.02 17 1 0.04 0.06 -0.00 0.02 -0.03 -0.03 0.09 -0.02 -0.08 18 1 0.04 0.03 0.04 -0.05 0.04 0.01 -0.07 0.13 0.06 19 1 0.00 -0.01 -0.04 -0.02 0.06 -0.02 -0.02 0.06 -0.13 20 6 -0.01 0.01 0.02 0.00 0.02 0.03 0.00 -0.03 -0.00 21 1 0.04 -0.00 -0.07 0.07 -0.00 -0.03 -0.07 -0.00 -0.02 22 1 -0.05 0.01 -0.07 -0.08 -0.03 -0.06 0.09 0.06 0.02 23 1 0.04 -0.06 -0.00 0.04 -0.09 -0.01 0.00 0.09 0.04 24 6 0.01 -0.04 -0.02 -0.00 0.01 0.05 0.01 -0.00 0.02 25 1 0.08 -0.18 -0.04 0.10 -0.03 0.08 0.10 -0.14 0.02 26 1 -0.23 0.36 -0.02 0.02 -0.01 0.00 0.01 0.00 0.00 27 6 -0.03 0.02 0.02 0.00 -0.04 -0.01 0.00 -0.01 0.01 28 1 0.10 0.18 0.13 -0.20 -0.24 -0.16 -0.09 -0.08 -0.05 29 1 -0.15 -0.17 -0.09 0.35 0.43 0.20 0.06 0.07 0.05 30 6 0.02 0.03 0.03 0.00 0.01 0.00 0.06 -0.03 0.02 31 1 0.16 0.17 0.10 0.08 0.10 0.05 -0.03 -0.16 0.05 32 1 -0.22 -0.31 -0.16 -0.02 -0.03 -0.02 -0.06 -0.09 -0.03 33 6 -0.04 -0.01 0.01 -0.02 0.01 0.00 -0.03 -0.03 -0.04 34 1 -0.06 0.02 -0.09 -0.02 -0.03 0.05 -0.07 0.15 -0.46 35 1 -0.01 -0.02 0.07 -0.01 0.00 0.05 0.06 -0.13 0.68 36 6 -0.02 0.01 -0.00 0.03 0.00 0.04 0.01 -0.01 0.00 37 1 0.03 0.06 0.01 -0.08 -0.06 -0.11 -0.01 -0.02 0.00 38 1 0.09 -0.02 -0.00 -0.08 -0.07 0.07 -0.02 -0.01 0.01 39 1 0.02 -0.08 0.01 0.01 0.09 -0.14 -0.00 0.02 -0.00 70 71 72 A A A Frequencies -- 1365.7366 1384.3536 1385.8660 Red. masses -- 1.2929 1.2829 1.2825 Frc consts -- 1.4209 1.4485 1.4513 IR Inten -- 0.6807 7.2006 12.1086 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 16 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 16 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 -0.03 -0.01 0.01 -0.01 0.02 0.01 -0.01 -0.02 0.01 7 7 -0.02 0.00 0.02 0.00 0.01 0.02 0.02 -0.00 -0.00 8 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 -0.03 0.00 0.01 0.02 0.01 0.00 0.01 -0.02 0.01 10 6 0.02 0.01 -0.06 -0.01 -0.03 0.06 0.01 0.02 -0.06 11 1 0.02 -0.08 0.33 -0.04 0.09 -0.21 0.03 -0.07 0.23 12 1 -0.01 -0.12 0.20 0.02 0.16 -0.28 -0.01 -0.14 0.24 13 6 -0.01 0.07 -0.01 0.02 -0.05 -0.01 -0.02 0.04 -0.00 14 1 0.15 -0.25 0.04 -0.14 0.26 -0.04 0.06 -0.12 0.10 15 1 0.12 -0.31 0.07 -0.07 0.21 -0.06 0.03 -0.26 0.07 16 6 0.00 -0.00 -0.01 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 17 1 -0.01 -0.00 0.02 0.00 0.07 0.09 0.00 0.06 0.08 18 1 -0.01 0.00 -0.01 0.01 0.09 0.04 0.03 0.08 0.04 19 1 -0.00 -0.00 -0.00 -0.05 0.05 0.07 -0.05 0.05 0.08 20 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.02 21 1 -0.00 0.00 0.02 -0.02 0.00 -0.01 0.11 -0.04 0.10 22 1 0.00 -0.01 0.02 -0.00 0.01 -0.02 0.05 0.01 0.12 23 1 0.02 -0.00 0.01 -0.04 0.01 -0.01 0.14 -0.00 0.04 24 6 0.04 -0.03 -0.01 0.05 -0.05 -0.01 0.00 -0.01 -0.01 25 1 -0.17 0.23 -0.01 -0.14 0.24 0.00 0.03 0.00 0.01 26 1 -0.08 0.17 0.06 -0.16 0.30 0.10 -0.03 0.06 0.03 27 6 -0.03 -0.05 -0.05 -0.04 -0.06 -0.04 -0.01 -0.01 -0.01 28 1 0.18 0.27 0.14 0.11 0.33 0.13 0.09 0.10 0.07 29 1 0.13 0.27 0.17 0.11 0.31 0.25 0.02 0.03 0.00 30 6 0.03 0.03 0.00 -0.02 -0.02 -0.01 -0.07 -0.05 -0.02 31 1 -0.17 -0.20 -0.08 0.09 0.10 0.04 0.19 0.23 0.14 32 1 -0.10 -0.07 -0.08 0.08 0.07 0.05 0.29 0.18 0.18 33 6 0.03 -0.02 0.05 -0.00 0.00 -0.02 -0.03 0.03 -0.08 34 1 -0.04 0.04 -0.25 0.04 0.05 0.02 0.12 -0.01 0.41 35 1 -0.10 0.05 -0.25 0.09 -0.04 0.13 0.20 -0.07 0.35 36 6 0.00 0.01 -0.00 -0.00 -0.03 0.00 -0.00 0.01 -0.00 37 1 0.01 0.01 -0.00 0.08 0.12 -0.07 -0.01 -0.02 0.03 38 1 -0.02 -0.01 0.00 0.00 0.15 -0.05 -0.00 -0.06 0.02 39 1 -0.01 0.02 0.01 -0.06 0.12 -0.04 0.01 -0.03 0.03 73 74 75 A A A Frequencies -- 1405.4576 1416.5969 1417.9855 Red. masses -- 1.3989 1.3074 1.3076 Frc consts -- 1.6280 1.5458 1.5491 IR Inten -- 13.4807 2.8431 5.0866 Atom AN X Y Z X Y Z X Y Z 1 42 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 16 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 -0.00 -0.02 -0.01 -0.02 -0.02 0.02 0.00 0.01 0.01 7 7 0.01 0.00 0.03 0.00 -0.00 -0.03 0.02 -0.01 -0.02 8 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 0.02 -0.01 0.02 0.01 -0.00 -0.04 0.01 -0.00 10 6 -0.02 0.05 -0.05 -0.01 0.04 -0.05 0.01 -0.03 0.04 11 1 0.08 -0.18 0.31 0.04 -0.13 0.34 -0.05 0.12 -0.21 12 1 -0.05 -0.06 0.13 -0.02 -0.02 0.04 0.03 0.05 -0.10 13 6 0.03 -0.06 0.03 0.03 -0.06 0.03 -0.01 0.05 -0.03 14 1 -0.15 0.30 -0.12 -0.18 0.35 -0.10 0.17 -0.28 0.15 15 1 -0.04 0.15 -0.01 -0.03 0.12 -0.01 -0.08 -0.11 0.03 16 6 -0.01 -0.01 -0.03 -0.00 0.02 0.03 -0.01 0.00 -0.00 17 1 -0.02 0.07 0.13 0.04 -0.07 -0.17 0.02 0.03 -0.01 18 1 0.04 0.12 0.06 0.01 -0.15 -0.04 0.05 0.01 0.03 19 1 -0.05 0.01 0.12 0.05 -0.03 -0.11 -0.02 0.02 0.05 20 6 0.01 -0.02 0.01 0.01 -0.01 0.01 0.03 -0.01 0.02 21 1 -0.10 0.03 -0.07 -0.07 0.02 -0.06 -0.15 0.06 -0.05 22 1 -0.03 0.02 -0.12 -0.03 0.02 -0.11 -0.07 -0.05 -0.11 23 1 -0.11 0.05 -0.01 -0.12 0.03 -0.02 -0.09 0.03 -0.01 24 6 0.02 -0.08 -0.02 -0.02 0.08 0.02 -0.01 0.01 0.00 25 1 -0.16 0.41 0.04 0.20 -0.42 -0.04 0.12 -0.11 0.01 26 1 -0.11 0.13 0.06 0.09 -0.10 -0.03 -0.01 0.02 0.02 27 6 0.01 0.06 0.02 -0.00 -0.07 -0.03 -0.01 -0.01 -0.00 28 1 -0.09 -0.26 -0.12 0.13 0.43 0.16 0.06 0.05 0.05 29 1 -0.05 -0.06 -0.06 -0.03 0.04 0.13 0.05 0.02 -0.03 30 6 0.04 0.02 0.05 0.01 0.01 0.02 0.05 0.04 0.06 31 1 -0.18 -0.17 -0.19 -0.04 -0.02 -0.09 -0.32 -0.34 -0.24 32 1 -0.11 -0.06 -0.04 -0.09 -0.04 -0.03 -0.09 -0.07 -0.02 33 6 -0.02 -0.01 -0.05 -0.02 -0.01 -0.01 -0.04 -0.01 -0.08 34 1 0.09 0.02 0.21 0.05 0.05 0.14 0.17 0.01 0.51 35 1 0.05 -0.04 0.09 0.09 -0.03 -0.03 0.12 -0.06 0.08 36 6 0.00 0.03 0.00 0.01 0.02 -0.01 -0.00 -0.02 0.00 37 1 -0.08 -0.09 0.02 -0.01 -0.00 0.01 0.06 0.08 -0.04 38 1 -0.03 -0.12 0.04 -0.06 -0.07 0.02 0.03 0.11 -0.03 39 1 0.06 -0.11 0.03 0.00 -0.01 0.07 -0.05 0.09 -0.06 76 77 78 A A A Frequencies -- 1445.6276 1448.6252 1449.1602 Red. masses -- 1.1803 1.1731 1.1782 Frc consts -- 1.4534 1.4505 1.4578 IR Inten -- 4.6010 2.9130 2.0358 Atom AN X Y Z X Y Z X Y Z 1 42 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 -0.01 0.01 -0.00 -0.02 0.02 -0.00 0.00 -0.00 7 7 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.02 8 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.02 0.00 -0.01 10 6 -0.00 0.02 -0.01 -0.00 0.03 -0.03 -0.00 -0.00 0.01 11 1 0.09 -0.14 0.01 0.11 -0.18 0.09 -0.01 0.02 -0.04 12 1 -0.09 -0.11 0.01 -0.11 -0.16 0.05 0.01 0.04 -0.05 13 6 0.01 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.02 0.01 14 1 -0.02 0.04 -0.05 -0.04 0.07 -0.01 -0.01 0.01 -0.14 15 1 0.00 0.04 -0.01 0.01 -0.04 0.02 0.08 0.12 -0.05 16 6 -0.02 0.05 0.04 0.02 -0.04 -0.03 0.02 -0.04 -0.03 17 1 0.01 -0.15 -0.29 -0.02 0.12 0.26 0.00 0.14 0.25 18 1 0.07 -0.31 -0.08 -0.06 0.28 0.07 -0.04 0.29 0.09 19 1 0.15 -0.18 -0.17 -0.13 0.15 0.14 -0.15 0.17 0.17 20 6 -0.05 -0.00 -0.03 0.02 0.00 0.01 -0.06 -0.01 -0.04 21 1 0.23 -0.11 0.15 -0.08 0.04 -0.08 0.31 -0.15 0.22 22 1 0.16 0.11 0.21 -0.06 -0.03 -0.10 0.23 0.15 0.30 23 1 0.25 0.05 0.09 -0.13 -0.02 -0.04 0.35 0.07 0.12 24 6 0.00 -0.03 -0.01 -0.01 0.03 0.01 -0.01 0.03 0.01 25 1 0.06 0.14 0.05 -0.00 -0.16 -0.04 -0.02 -0.17 -0.04 26 1 -0.03 0.03 0.13 0.05 -0.07 -0.11 0.03 -0.03 -0.11 27 6 -0.00 0.02 0.01 0.00 0.01 0.01 0.01 -0.02 -0.00 28 1 0.01 -0.09 -0.01 0.10 -0.05 0.04 -0.02 0.11 0.01 29 1 0.00 -0.02 -0.05 0.04 -0.08 -0.13 -0.04 -0.01 0.05 30 6 0.02 0.00 0.02 -0.01 0.00 -0.01 0.03 0.02 0.03 31 1 -0.02 0.02 -0.15 0.02 0.00 0.07 -0.10 -0.06 -0.22 32 1 -0.12 0.06 -0.02 0.04 -0.04 -0.00 -0.19 0.04 -0.06 33 6 -0.01 -0.01 -0.02 0.01 0.00 0.02 0.00 -0.01 0.00 34 1 0.04 0.05 0.05 -0.07 -0.09 -0.06 -0.01 -0.06 0.07 35 1 0.05 -0.02 0.02 -0.11 0.03 -0.01 -0.09 0.01 -0.06 36 6 -0.01 -0.05 0.04 -0.01 -0.06 0.05 0.00 0.01 -0.01 37 1 0.09 0.18 -0.23 0.13 0.25 -0.30 -0.02 -0.04 0.05 38 1 0.04 0.31 -0.06 0.04 0.39 -0.08 -0.02 -0.08 0.02 39 1 -0.07 0.18 -0.23 -0.10 0.26 -0.27 0.01 -0.04 0.06 79 80 81 A A A Frequencies -- 1474.1328 1475.2420 1478.0141 Red. masses -- 1.0782 1.0782 1.0678 Frc consts -- 1.3805 1.3826 1.3744 IR Inten -- 9.2765 3.9721 1.1751 Atom AN X Y Z X Y Z X Y Z 1 42 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 16 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 0.01 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 8 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.01 0.01 0.01 10 6 -0.00 -0.05 -0.03 -0.00 0.00 -0.00 0.00 0.02 0.01 11 1 -0.28 0.34 0.23 -0.01 0.01 -0.01 0.11 -0.13 -0.10 12 1 0.32 0.32 0.15 0.01 0.01 0.01 -0.12 -0.14 -0.03 13 6 -0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.01 0.01 0.01 14 1 -0.01 -0.00 -0.14 0.02 -0.04 -0.10 0.03 -0.08 -0.11 15 1 0.17 -0.01 -0.04 0.07 0.06 -0.03 0.14 0.02 -0.03 16 6 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 17 1 -0.01 0.00 0.03 0.03 0.07 0.08 0.04 0.12 0.14 18 1 -0.03 0.01 -0.01 -0.08 -0.01 -0.04 -0.15 -0.00 -0.07 19 1 0.00 0.01 -0.01 -0.03 0.09 -0.07 -0.05 0.14 -0.13 20 6 0.00 0.01 0.01 -0.01 -0.02 -0.01 0.00 0.02 0.02 21 1 -0.03 0.03 -0.12 0.10 -0.06 0.21 0.04 0.03 -0.34 22 1 0.00 -0.04 0.07 0.03 0.12 -0.12 0.06 -0.00 0.15 23 1 -0.01 -0.13 -0.05 -0.01 0.25 0.09 -0.07 -0.34 -0.14 24 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 -0.04 25 1 0.12 0.04 0.04 0.19 0.09 0.07 0.37 0.15 0.13 26 1 0.00 -0.03 0.12 0.01 -0.05 0.21 -0.00 -0.06 0.41 27 6 0.01 0.01 -0.00 0.02 -0.00 -0.01 0.01 -0.01 -0.01 28 1 -0.01 0.04 -0.01 -0.16 0.11 -0.07 -0.13 0.12 -0.05 29 1 -0.07 -0.05 0.02 -0.17 -0.05 0.14 -0.14 -0.03 0.12 30 6 0.00 -0.02 0.01 -0.02 0.05 -0.03 0.00 -0.01 0.01 31 1 0.03 0.06 -0.12 -0.12 -0.25 0.43 0.01 0.03 -0.10 32 1 -0.08 0.11 0.01 0.33 -0.38 0.00 -0.06 0.09 0.01 33 6 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 34 1 -0.04 -0.08 0.02 0.06 0.10 0.04 -0.01 -0.03 0.02 35 1 -0.08 0.01 0.05 0.11 -0.01 -0.11 -0.02 0.01 -0.00 36 6 0.01 0.00 0.03 0.00 -0.00 0.01 -0.01 -0.00 -0.01 37 1 -0.20 -0.13 -0.29 -0.08 -0.05 -0.11 0.09 0.06 0.12 38 1 -0.07 0.31 -0.05 -0.04 0.12 -0.02 0.05 -0.11 0.02 39 1 0.13 -0.20 -0.15 0.05 -0.08 -0.04 -0.06 0.09 0.04 82 83 84 A A A Frequencies -- 1480.7963 1483.2056 1484.7255 Red. masses -- 1.0568 1.0634 1.0534 Frc consts -- 1.3653 1.3783 1.3681 IR Inten -- 17.4039 4.3732 20.3842 Atom AN X Y Z X Y Z X Y Z 1 42 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 7 -0.01 -0.00 0.00 -0.02 -0.02 -0.01 -0.01 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.02 0.01 8 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 0.01 -0.02 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.01 -0.01 11 1 -0.03 0.03 0.04 -0.14 0.16 0.16 -0.06 0.07 0.08 12 1 0.03 0.03 0.00 0.15 0.18 0.06 0.07 0.09 -0.00 13 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.01 -0.02 14 1 -0.02 0.04 0.06 -0.02 0.02 -0.17 -0.04 0.10 0.17 15 1 -0.07 -0.00 0.02 0.14 0.06 -0.05 -0.18 -0.05 0.05 16 6 0.01 -0.01 0.01 0.00 0.02 0.00 -0.02 -0.03 0.01 17 1 0.03 0.10 0.13 -0.12 -0.13 -0.01 0.42 0.37 -0.10 18 1 -0.17 -0.02 -0.08 -0.03 0.04 0.00 0.15 -0.27 -0.03 19 1 -0.03 0.11 -0.16 0.09 -0.15 0.02 -0.23 0.41 -0.12 20 6 0.02 -0.01 -0.03 -0.01 -0.01 0.01 -0.02 -0.00 0.01 21 1 -0.24 0.04 0.43 0.19 -0.07 -0.07 0.17 -0.05 -0.11 22 1 -0.19 -0.18 -0.16 0.12 0.20 -0.06 0.11 0.14 0.03 23 1 0.13 0.36 0.16 -0.13 0.02 -0.03 -0.06 -0.07 -0.04 24 6 -0.02 -0.00 -0.03 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 25 1 0.28 0.09 0.09 0.06 0.00 0.02 -0.02 0.03 -0.00 26 1 -0.01 -0.04 0.29 -0.02 0.02 0.05 0.01 -0.03 0.00 27 6 -0.02 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 0.01 28 1 0.13 -0.04 0.07 0.15 -0.08 0.07 0.17 -0.13 0.07 29 1 0.10 0.01 -0.11 0.13 0.02 -0.13 0.16 0.02 -0.17 30 6 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.01 -0.00 31 1 0.07 0.13 -0.14 -0.07 -0.12 0.13 -0.02 -0.03 0.04 32 1 -0.14 0.12 -0.02 0.14 -0.11 0.01 0.02 -0.04 -0.01 33 6 0.01 0.01 0.01 0.02 0.01 -0.02 -0.00 -0.00 0.01 34 1 -0.08 -0.13 -0.04 -0.09 -0.23 0.08 0.02 0.07 -0.04 35 1 -0.14 0.03 0.03 -0.23 0.05 0.11 0.05 -0.00 -0.06 36 6 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 -0.00 37 1 0.05 0.02 0.10 0.23 0.16 0.29 -0.01 -0.03 0.08 38 1 0.08 -0.07 0.01 0.24 -0.20 0.02 0.10 -0.01 -0.01 39 1 -0.02 0.04 -0.01 -0.13 0.26 -0.07 0.01 -0.01 -0.08 85 86 87 A A A Frequencies -- 1486.4344 1486.8508 1489.6270 Red. masses -- 1.0519 1.0497 1.0787 Frc consts -- 1.3694 1.3673 1.4103 IR Inten -- 6.9564 6.7624 18.7627 Atom AN X Y Z X Y Z X Y Z 1 42 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 16 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 -0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.02 -0.02 7 7 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.01 8 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 10 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 11 1 0.00 -0.01 0.04 0.04 -0.06 -0.00 -0.15 0.18 0.19 12 1 -0.01 -0.01 0.01 -0.05 -0.03 -0.07 0.18 0.18 0.11 13 6 -0.02 0.00 0.02 0.02 0.00 -0.02 0.01 -0.01 -0.01 14 1 0.03 -0.08 -0.22 -0.02 0.07 0.19 -0.02 0.06 0.13 15 1 0.22 0.06 -0.06 -0.19 -0.06 0.05 -0.13 -0.04 0.04 16 6 -0.02 -0.01 -0.00 0.02 0.00 -0.00 0.02 -0.01 0.00 17 1 0.16 0.07 -0.18 -0.22 -0.11 0.22 -0.08 0.01 0.17 18 1 0.26 -0.07 0.09 -0.29 0.12 -0.08 -0.21 0.03 -0.08 19 1 -0.09 0.08 0.15 0.11 -0.12 -0.13 0.03 0.01 -0.14 20 6 0.02 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.01 21 1 -0.20 0.07 0.09 0.11 -0.04 -0.07 -0.09 0.03 0.01 22 1 -0.12 -0.19 0.02 0.07 0.10 0.00 -0.03 -0.13 0.14 23 1 0.10 0.02 0.03 -0.05 -0.03 -0.03 0.15 -0.08 0.01 24 6 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 25 1 -0.10 -0.01 -0.03 0.02 -0.04 -0.00 -0.10 -0.00 -0.03 26 1 0.02 -0.01 -0.09 -0.01 0.01 -0.00 0.02 -0.02 -0.10 27 6 0.03 -0.01 -0.01 -0.01 -0.01 -0.00 0.03 0.01 0.01 28 1 -0.20 0.11 -0.09 0.07 -0.00 0.04 -0.17 -0.02 -0.10 29 1 -0.16 -0.02 0.18 0.06 0.03 -0.03 -0.12 -0.07 0.08 30 6 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 1 0.02 0.03 -0.01 0.00 0.01 -0.03 0.02 0.01 0.01 32 1 -0.01 0.02 0.01 -0.03 0.01 -0.01 -0.02 -0.03 -0.01 33 6 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.01 34 1 0.01 0.02 0.01 0.05 0.13 -0.03 0.14 0.32 -0.07 35 1 0.02 -0.00 0.00 0.13 -0.03 -0.06 0.33 -0.06 -0.15 36 6 -0.03 -0.00 0.01 -0.02 0.02 0.01 -0.00 -0.03 -0.00 37 1 0.04 -0.05 0.28 -0.16 -0.25 0.20 0.24 0.25 0.05 38 1 0.47 0.01 -0.03 0.42 0.11 -0.05 0.01 -0.11 0.03 39 1 0.03 0.05 -0.38 0.16 -0.19 -0.40 -0.17 0.29 0.05 88 89 90 A A A Frequencies -- 1491.6977 1493.0634 1530.2005 Red. masses -- 1.0695 1.0747 1.0766 Frc consts -- 1.4021 1.4115 1.4853 IR Inten -- 39.9981 30.5460 12.5243 Atom AN X Y Z X Y Z X Y Z 1 42 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 16 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 7 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 7 7 0.01 0.00 0.00 -0.02 0.01 -0.03 0.01 0.01 0.00 8 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.03 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 10 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 11 1 0.03 -0.04 0.00 -0.03 0.03 0.06 -0.01 0.01 0.06 12 1 -0.03 -0.01 -0.05 0.04 0.04 0.00 0.03 0.02 0.02 13 6 0.01 -0.02 -0.00 0.02 -0.00 -0.02 0.03 0.00 -0.03 14 1 -0.05 0.11 0.00 -0.03 0.09 0.21 -0.04 0.12 0.42 15 1 -0.04 0.04 -0.01 -0.21 -0.06 0.06 -0.38 -0.12 0.11 16 6 0.00 0.01 0.00 -0.01 -0.00 -0.03 -0.00 0.00 0.00 17 1 -0.02 -0.02 0.01 -0.05 -0.15 -0.17 0.02 0.01 -0.04 18 1 -0.04 -0.02 -0.03 0.37 0.23 0.25 0.02 -0.04 -0.01 19 1 0.03 -0.03 -0.05 -0.05 -0.13 0.48 0.01 -0.00 -0.02 20 6 -0.01 0.03 -0.02 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 21 1 -0.27 0.10 -0.06 0.02 -0.01 -0.01 0.04 -0.02 -0.02 22 1 -0.08 -0.36 0.41 0.02 -0.01 0.05 0.03 0.02 0.03 23 1 0.41 -0.29 0.00 0.05 -0.03 0.00 0.03 -0.01 0.00 24 6 -0.00 0.00 -0.00 -0.02 0.01 -0.02 0.01 -0.01 0.00 25 1 0.02 -0.02 0.00 0.33 0.06 0.11 -0.05 0.03 -0.01 26 1 -0.01 0.02 0.01 0.02 -0.09 0.31 -0.00 0.02 -0.04 27 6 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.01 -0.01 28 1 0.18 -0.06 0.09 0.04 -0.02 0.02 -0.31 0.19 -0.14 29 1 0.15 0.04 -0.13 0.03 -0.00 -0.04 -0.25 -0.05 0.25 30 6 0.00 0.03 -0.01 0.00 0.00 -0.00 0.01 0.01 0.00 31 1 -0.11 -0.20 0.22 0.02 0.02 0.03 -0.04 -0.05 0.01 32 1 0.16 -0.25 -0.01 -0.02 -0.03 -0.02 0.02 -0.03 -0.01 33 6 0.01 0.01 -0.01 -0.01 -0.01 0.03 0.04 0.02 -0.02 34 1 -0.04 -0.12 0.05 0.03 0.15 -0.14 -0.17 -0.37 0.05 35 1 -0.11 0.02 0.05 0.11 -0.02 -0.11 -0.35 0.07 0.15 36 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 -0.05 -0.06 0.01 0.02 0.01 0.03 0.02 0.03 -0.00 38 1 0.00 0.00 -0.00 0.02 -0.02 0.00 0.03 0.02 -0.00 39 1 0.04 -0.07 -0.01 -0.01 0.02 -0.00 -0.01 0.03 -0.03 91 92 93 A A A Frequencies -- 2978.1098 2979.6033 2982.5333 Red. masses -- 1.0451 1.0428 1.0664 Frc consts -- 5.4613 5.4546 5.5890 IR Inten -- 149.8934 119.7377 117.3097 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 16 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 11 1 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.03 -0.02 -0.00 12 1 0.03 -0.02 -0.01 -0.03 0.02 0.01 0.07 -0.05 -0.02 13 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.01 -0.01 -0.00 -0.03 -0.04 -0.02 0.00 0.01 0.00 17 1 -0.05 0.04 -0.03 -0.25 0.21 -0.15 0.03 -0.03 0.02 18 1 -0.03 -0.03 0.06 -0.14 -0.13 0.28 0.02 0.02 -0.04 19 1 0.14 0.08 0.03 0.71 0.41 0.16 -0.10 -0.05 -0.02 20 6 -0.01 0.01 -0.06 0.00 -0.00 0.01 0.00 -0.00 0.00 21 1 0.11 0.31 0.01 -0.02 -0.06 -0.00 -0.00 -0.02 0.00 22 1 0.23 -0.17 -0.12 -0.05 0.03 0.02 -0.01 0.01 0.01 23 1 -0.25 -0.30 0.78 0.05 0.06 -0.15 0.01 0.01 -0.02 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 1 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.02 26 1 0.02 0.01 0.00 0.03 0.01 0.00 0.04 0.03 0.00 27 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 28 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.03 -0.06 31 1 0.00 -0.00 -0.00 0.03 -0.02 -0.01 0.23 -0.17 -0.08 32 1 -0.02 -0.02 0.04 -0.04 -0.03 0.11 -0.34 -0.22 0.84 33 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.02 -0.02 -0.01 35 1 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.05 0.00 36 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 1 0.02 -0.01 -0.01 -0.02 0.02 0.01 0.05 -0.04 -0.02 38 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.03 39 1 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.02 -0.01 -0.00 94 95 96 A A A Frequencies -- 2987.2645 2988.5858 2991.4872 Red. masses -- 1.0453 1.0609 1.0673 Frc consts -- 5.4957 5.5826 5.6276 IR Inten -- 170.4279 41.0526 128.7146 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 16 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.01 0.02 0.01 -0.03 0.06 0.02 -0.00 0.01 0.00 11 1 -0.10 -0.06 -0.01 -0.31 -0.18 -0.04 -0.05 -0.03 -0.01 12 1 0.25 -0.18 -0.08 0.66 -0.48 -0.20 0.10 -0.08 -0.03 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.01 -0.01 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 15 1 0.01 0.01 0.03 0.01 0.02 0.06 0.00 0.00 0.01 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 17 1 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.01 18 1 -0.01 -0.01 0.02 -0.00 -0.00 0.01 0.01 0.01 -0.01 19 1 0.04 0.02 0.01 0.02 0.01 0.00 -0.01 -0.00 0.00 20 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 21 1 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 22 1 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.01 0.01 -0.03 0.00 0.01 -0.02 0.01 0.01 -0.02 24 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.06 -0.04 -0.03 25 1 0.01 0.01 -0.03 0.01 0.01 -0.03 -0.10 -0.08 0.26 26 1 -0.09 -0.05 -0.00 -0.10 -0.06 -0.00 0.80 0.48 0.04 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 28 1 -0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.03 29 1 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.04 0.04 -0.03 30 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 1 -0.02 0.02 0.01 -0.01 0.01 0.00 -0.02 0.01 0.01 32 1 0.03 0.02 -0.08 0.02 0.01 -0.05 0.03 0.02 -0.06 33 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 35 1 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 36 6 -0.03 0.04 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 37 1 0.59 -0.49 -0.20 -0.23 0.19 0.08 0.04 -0.03 -0.01 38 1 0.01 0.09 0.32 -0.01 -0.04 -0.13 0.00 0.01 0.02 39 1 -0.30 -0.14 -0.05 0.13 0.06 0.02 -0.02 -0.01 -0.00 97 98 99 A A A Frequencies -- 3042.5825 3047.0521 3052.4637 Red. masses -- 1.0655 1.0640 1.0680 Frc consts -- 5.8115 5.8202 5.8632 IR Inten -- 40.6568 37.6007 131.0733 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 11 1 0.06 0.04 0.01 -0.02 -0.01 -0.00 -0.03 -0.02 -0.00 12 1 -0.03 0.02 0.01 -0.00 0.00 0.00 -0.04 0.03 0.01 13 6 0.01 -0.00 -0.07 -0.00 0.00 0.01 -0.00 -0.00 -0.02 14 1 -0.36 -0.19 -0.01 0.04 0.02 0.00 -0.05 -0.02 -0.01 15 1 0.19 0.23 0.79 -0.03 -0.04 -0.12 0.07 0.08 0.29 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 18 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 1 -0.01 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 22 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 -0.00 -0.01 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.01 24 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.00 -0.00 0.01 0.01 0.01 -0.03 0.00 0.01 -0.02 26 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.05 -0.03 -0.00 27 6 -0.01 0.01 0.00 0.03 -0.02 -0.00 0.05 -0.03 0.01 28 1 0.05 0.03 -0.10 -0.12 -0.06 0.24 -0.15 -0.08 0.31 29 1 0.09 -0.10 0.08 -0.25 0.27 -0.22 -0.43 0.48 -0.39 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 31 1 -0.03 0.02 0.01 -0.04 0.03 0.01 0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 0.01 0.01 -0.04 -0.01 -0.01 0.03 33 6 -0.01 -0.01 0.00 -0.04 -0.04 0.00 0.02 0.03 0.00 34 1 0.13 -0.08 -0.04 0.34 -0.21 -0.12 -0.14 0.09 0.05 35 1 0.04 0.22 0.03 0.14 0.71 0.09 -0.08 -0.40 -0.05 36 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 38 1 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 39 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 100 101 102 A A A Frequencies -- 3070.2973 3083.0339 3094.1596 Red. masses -- 1.0972 1.0948 1.0910 Frc consts -- 6.0939 6.1311 6.1542 IR Inten -- 12.0652 4.5648 42.0920 Atom AN X Y Z X Y Z X Y Z 1 42 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 16 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 -0.08 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 1 0.75 0.48 0.10 0.02 0.01 0.00 -0.01 -0.01 -0.00 12 1 0.28 -0.22 -0.09 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.16 -0.08 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 15 1 -0.02 -0.03 -0.10 0.01 0.01 0.04 -0.00 -0.00 -0.02 16 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.08 -0.00 -0.01 17 1 -0.00 0.00 -0.00 0.02 -0.02 0.02 -0.43 0.42 -0.28 18 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.18 -0.20 0.46 19 1 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.39 -0.23 -0.09 20 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 1 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 22 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 25 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.04 0.18 26 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -0.00 27 6 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 28 1 -0.01 -0.00 0.02 0.01 0.00 -0.03 0.04 0.02 -0.07 29 1 -0.04 0.05 -0.04 -0.03 0.03 -0.02 -0.03 0.03 -0.02 30 6 0.00 -0.00 -0.00 -0.06 0.04 0.03 -0.00 0.00 0.00 31 1 -0.00 0.00 0.00 0.69 -0.54 -0.18 0.02 -0.02 -0.01 32 1 -0.00 -0.00 0.00 0.09 0.07 -0.25 0.00 0.00 -0.01 33 6 -0.00 0.00 0.00 0.02 -0.03 -0.01 -0.00 -0.00 0.00 34 1 0.01 -0.00 -0.00 -0.23 0.13 0.08 0.00 -0.00 -0.00 35 1 -0.01 -0.04 -0.00 0.04 0.18 0.02 0.01 0.03 0.01 36 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 39 1 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 3095.1892 3103.1217 3103.3320 Red. masses -- 1.0951 1.0917 1.0882 Frc consts -- 6.1814 6.1937 6.1746 IR Inten -- 0.7192 28.2282 18.3751 Atom AN X Y Z X Y Z X Y Z 1 42 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 16 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 12 1 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 13 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 -0.11 -0.06 0.00 0.04 0.02 -0.00 -0.05 -0.02 0.00 15 1 -0.02 -0.02 -0.08 0.00 0.00 0.02 0.00 -0.00 -0.00 16 6 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 1 0.09 -0.09 0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 1 0.05 0.05 -0.11 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.10 0.06 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.04 0.04 21 1 0.00 0.01 0.00 0.00 0.01 0.00 0.22 0.68 0.07 22 1 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.39 -0.32 -0.19 23 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.12 0.14 -0.38 24 6 0.04 0.03 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 1 -0.24 -0.19 0.76 0.01 0.00 -0.02 0.01 0.01 -0.02 26 1 -0.20 -0.12 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 27 6 -0.00 -0.02 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 0.17 0.08 -0.33 -0.02 -0.01 0.03 0.00 0.00 -0.00 29 1 -0.13 0.14 -0.11 0.02 -0.02 0.01 -0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 31 1 -0.03 0.02 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 32 1 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 33 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 34 1 -0.01 0.01 0.01 -0.00 0.00 0.00 0.02 -0.01 -0.01 35 1 0.01 0.04 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 36 6 0.00 -0.00 -0.00 0.07 -0.01 -0.05 -0.00 0.00 0.00 37 1 -0.02 0.01 0.01 -0.36 0.30 0.12 0.01 -0.01 -0.00 38 1 0.00 0.01 0.04 0.06 0.15 0.57 -0.00 -0.00 -0.01 39 1 -0.01 -0.00 -0.00 -0.55 -0.28 -0.12 0.01 0.00 0.00 106 107 108 A A A Frequencies -- 3108.8849 3112.3337 3130.6034 Red. masses -- 1.0997 1.0995 1.0935 Frc consts -- 6.2626 6.2751 6.3143 IR Inten -- 22.0978 22.6849 61.5167 Atom AN X Y Z X Y Z X Y Z 1 42 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 16 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 16 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 11 1 0.12 0.08 0.02 0.07 0.04 0.01 -0.07 -0.05 -0.01 12 1 0.04 -0.03 -0.01 0.02 -0.02 -0.00 -0.03 0.02 0.01 13 6 -0.05 -0.03 -0.02 -0.03 -0.02 -0.01 0.04 0.02 0.01 14 1 0.53 0.28 -0.01 0.34 0.18 -0.01 -0.47 -0.24 0.00 15 1 0.05 0.07 0.26 0.03 0.04 0.16 -0.03 -0.04 -0.17 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 1 0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.00 0.00 -0.00 18 1 -0.01 -0.01 0.02 0.01 0.01 -0.03 0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 0.01 0.02 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 22 1 0.04 -0.03 -0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 23 1 0.01 0.01 -0.03 0.00 0.00 -0.01 -0.00 -0.00 0.00 24 6 0.00 0.00 -0.01 0.02 0.01 -0.03 0.01 0.01 -0.02 25 1 -0.03 -0.02 0.09 -0.11 -0.09 0.37 -0.06 -0.04 0.19 26 1 -0.03 -0.02 -0.00 -0.09 -0.06 -0.01 -0.05 -0.03 -0.01 27 6 0.00 0.00 -0.00 0.01 0.03 -0.05 0.01 0.02 -0.05 28 1 -0.02 -0.01 0.03 -0.24 -0.10 0.46 -0.27 -0.13 0.52 29 1 0.02 -0.02 0.01 0.18 -0.19 0.15 0.14 -0.15 0.12 30 6 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 31 1 -0.19 0.15 0.05 0.14 -0.11 -0.04 -0.08 0.06 0.02 32 1 -0.02 -0.01 0.06 0.02 0.01 -0.05 -0.01 -0.01 0.03 33 6 0.03 -0.05 -0.02 -0.03 0.03 0.01 0.03 -0.03 -0.01 34 1 -0.49 0.27 0.16 0.36 -0.20 -0.12 -0.36 0.20 0.12 35 1 0.08 0.32 0.04 -0.05 -0.21 -0.02 0.04 0.16 0.02 36 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 38 1 -0.00 -0.01 -0.03 -0.00 -0.01 -0.04 -0.00 -0.00 -0.01 39 1 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 109 110 111 A A A Frequencies -- 3139.8829 3147.0257 3153.0345 Red. masses -- 1.1042 1.1043 1.1039 Frc consts -- 6.4138 6.4437 6.4663 IR Inten -- 17.3647 14.1659 9.8867 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 0.02 0.01 0.00 0.00 -0.00 0.00 12 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 15 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.03 16 6 -0.01 0.06 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.43 -0.39 0.26 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 1 -0.29 -0.29 0.64 -0.00 -0.00 0.00 0.00 0.00 0.00 19 1 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.08 0.03 21 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.20 -0.57 -0.04 22 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.58 -0.44 -0.29 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.03 -0.04 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 -0.01 -0.01 0.03 0.00 0.00 -0.01 -0.00 -0.00 0.00 26 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 -0.01 -0.00 0.02 -0.01 -0.01 0.02 0.00 0.00 -0.00 29 1 0.00 -0.01 0.00 0.02 -0.02 0.02 -0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 31 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 34 1 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 35 1 -0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 36 6 0.00 0.00 0.00 -0.05 -0.04 -0.07 0.00 0.00 0.00 37 1 -0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.00 0.00 0.00 38 1 -0.00 -0.00 -0.00 0.04 0.18 0.69 -0.00 -0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.61 0.30 0.11 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 42 and mass 97.90550 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 16 and mass 31.97207 Atom 5 has atomic number 16 and mass 31.97207 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Molecular mass: 412.96225 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4316.493657492.850358044.24387 X 0.99999 -0.00078 0.00412 Y 0.00071 0.99988 0.01569 Z -0.00414 -0.01569 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02007 0.01156 0.01077 Rotational constants (GHZ): 0.41810 0.24086 0.22435 Zero-point vibrational energy 843484.5 (Joules/Mol) 201.59764 (Kcal/Mol) Warning -- explicit consideration of 38 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.90 115.45 144.16 184.90 206.11 (Kelvin) 220.73 251.06 255.76 287.39 313.19 322.58 350.78 361.49 368.32 393.97 404.13 432.78 441.50 452.30 477.85 486.78 489.26 500.06 513.01 514.53 522.07 560.85 591.92 606.07 630.07 637.37 671.72 679.70 754.72 798.43 834.52 840.07 872.29 1095.25 1098.18 1160.18 1253.15 1306.78 1314.63 1393.27 1439.06 1449.60 1457.09 1477.49 1483.71 1491.23 1534.06 1557.18 1563.28 1578.48 1645.77 1650.35 1667.73 1697.13 1699.16 1768.16 1773.06 1795.48 1851.72 1853.88 1895.65 1899.16 1909.50 1914.57 1964.99 1991.78 1993.95 2022.14 2038.17 2040.16 2079.94 2084.25 2085.02 2120.95 2122.54 2126.53 2130.54 2134.00 2136.19 2138.65 2139.25 2143.24 2146.22 2148.19 2201.62 4284.84 4286.98 4291.20 4298.01 4299.91 4304.08 4377.60 4384.03 4391.81 4417.47 4435.80 4451.81 4453.29 4464.70 4465.00 4472.99 4477.95 4504.24 4517.59 4527.87 4536.51 Zero-point correction= 0.321266 (Hartree/Particle) Thermal correction to Energy= 0.341267 Thermal correction to Enthalpy= 0.342211 Thermal correction to Gibbs Free Energy= 0.275501 Sum of electronic and zero-point Energies= -2255.168295 Sum of electronic and thermal Energies= -2255.148294 Sum of electronic and thermal Enthalpies= -2255.147350 Sum of electronic and thermal Free Energies= -2255.214060 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 214.148 78.504 140.403 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.945 Rotational 0.889 2.981 33.919 Vibrational 212.371 72.542 62.538 Vibration 1 0.598 1.968 4.130 Vibration 2 0.600 1.963 3.885 Vibration 3 0.604 1.949 3.451 Vibration 4 0.611 1.925 2.968 Vibration 5 0.616 1.910 2.760 Vibration 6 0.619 1.899 2.629 Vibration 7 0.627 1.874 2.386 Vibration 8 0.628 1.870 2.352 Vibration 9 0.638 1.840 2.135 Vibration 10 0.646 1.814 1.978 Vibration 11 0.649 1.804 1.925 Vibration 12 0.659 1.773 1.775 Vibration 13 0.663 1.761 1.722 Vibration 14 0.666 1.753 1.689 Vibration 15 0.676 1.722 1.572 Vibration 16 0.681 1.709 1.528 Vibration 17 0.693 1.672 1.412 Vibration 18 0.697 1.661 1.379 Vibration 19 0.702 1.646 1.339 Vibration 20 0.714 1.611 1.250 Vibration 21 0.719 1.599 1.220 Vibration 22 0.720 1.595 1.212 Vibration 23 0.725 1.580 1.177 Vibration 24 0.732 1.562 1.137 Vibration 25 0.733 1.560 1.132 Vibration 26 0.737 1.549 1.110 Vibration 27 0.758 1.492 1.001 Vibration 28 0.775 1.445 0.922 Vibration 29 0.784 1.424 0.888 Vibration 30 0.798 1.388 0.833 Vibration 31 0.803 1.376 0.817 Vibration 32 0.824 1.324 0.746 Vibration 33 0.829 1.311 0.731 Vibration 34 0.880 1.196 0.599 Vibration 35 0.910 1.129 0.534 Vibration 36 0.937 1.075 0.485 Vibration 37 0.941 1.066 0.478 Vibration 38 0.965 1.019 0.439 Q Log10(Q) Ln(Q) Total Bot 0.189779-126 -126.721752 -291.787617 Total V=0 0.112293D+22 21.050354 48.470230 Vib (Bot) 0.996440-142 -142.001549 -326.970649 Vib (Bot) 1 0.291163D+01 0.464135 1.068711 Vib (Bot) 2 0.256636D+01 0.409317 0.942487 Vib (Bot) 3 0.204824D+01 0.311382 0.716983 Vib (Bot) 4 0.158696D+01 0.200567 0.461823 Vib (Bot) 5 0.141817D+01 0.151728 0.349367 Vib (Bot) 6 0.132035D+01 0.120691 0.277901 Vib (Bot) 7 0.115318D+01 0.061896 0.142521 Vib (Bot) 8 0.113074D+01 0.053363 0.122873 Vib (Bot) 9 0.998338D+00 -0.000723 -0.001664 Vib (Bot) 10 0.909563D+00 -0.041167 -0.094791 Vib (Bot) 11 0.880668D+00 -0.055188 -0.127074 Vib (Bot) 12 0.802847D+00 -0.095367 -0.219591 Vib (Bot) 13 0.776352D+00 -0.109941 -0.253150 Vib (Bot) 14 0.760217D+00 -0.119062 -0.274151 Vib (Bot) 15 0.704412D+00 -0.152173 -0.350392 Vib (Bot) 16 0.684167D+00 -0.164838 -0.379553 Vib (Bot) 17 0.631950D+00 -0.199318 -0.458946 Vib (Bot) 18 0.617348D+00 -0.209470 -0.482323 Vib (Bot) 19 0.599972D+00 -0.221869 -0.510873 Vib (Bot) 20 0.561851D+00 -0.250379 -0.576519 Vib (Bot) 21 0.549402D+00 -0.260110 -0.598926 Vib (Bot) 22 0.546025D+00 -0.262787 -0.605090 Vib (Bot) 23 0.531685D+00 -0.274346 -0.631705 Vib (Bot) 24 0.515223D+00 -0.288005 -0.663156 Vib (Bot) 25 0.513341D+00 -0.289594 -0.666816 Vib (Bot) 26 0.504169D+00 -0.297424 -0.684843 Vib (Bot) 27 0.460619D+00 -0.336659 -0.775185 Vib (Bot) 28 0.429595D+00 -0.366941 -0.844913 Vib (Bot) 29 0.416446D+00 -0.380441 -0.875999 Vib (Bot) 30 0.395408D+00 -0.402954 -0.927837 Vib (Bot) 31 0.389299D+00 -0.409717 -0.943408 Vib (Bot) 32 0.362237D+00 -0.441007 -1.015455 Vib (Bot) 33 0.356321D+00 -0.448159 -1.031924 Vib (Bot) 34 0.306424D+00 -0.513677 -1.182785 Vib (Bot) 35 0.281450D+00 -0.550598 -1.267799 Vib (Bot) 36 0.262715D+00 -0.580515 -1.336685 Vib (Bot) 37 0.259967D+00 -0.585082 -1.347202 Vib (Bot) 38 0.244703D+00 -0.611361 -1.407710 Vib (V=0) 0.589599D+06 5.770557 13.287198 Vib (V=0) 1 0.345424D+01 0.538353 1.239604 Vib (V=0) 2 0.311461D+01 0.493404 1.136104 Vib (V=0) 3 0.260839D+01 0.416372 0.958733 Vib (V=0) 4 0.216387D+01 0.335231 0.771897 Vib (V=0) 5 0.200373D+01 0.301839 0.695010 Vib (V=0) 6 0.191186D+01 0.281455 0.648074 Vib (V=0) 7 0.175691D+01 0.244749 0.563555 Vib (V=0) 8 0.173636D+01 0.239639 0.551788 Vib (V=0) 9 0.161655D+01 0.208588 0.480293 Vib (V=0) 10 0.153793D+01 0.186937 0.430439 Vib (V=0) 11 0.151271D+01 0.179755 0.413901 Vib (V=0) 12 0.144581D+01 0.160112 0.368672 Vib (V=0) 13 0.142343D+01 0.153336 0.353069 Vib (V=0) 14 0.140991D+01 0.149190 0.343524 Vib (V=0) 15 0.136383D+01 0.134759 0.310294 Vib (V=0) 16 0.134740D+01 0.129496 0.298176 Vib (V=0) 17 0.130583D+01 0.115886 0.266838 Vib (V=0) 18 0.129443D+01 0.112078 0.258070 Vib (V=0) 19 0.128100D+01 0.107550 0.247644 Vib (V=0) 20 0.125211D+01 0.097644 0.224834 Vib (V=0) 21 0.124286D+01 0.094422 0.217416 Vib (V=0) 22 0.124037D+01 0.093550 0.215407 Vib (V=0) 23 0.122986D+01 0.089854 0.206896 Vib (V=0) 24 0.121795D+01 0.085630 0.197170 Vib (V=0) 25 0.121660D+01 0.085149 0.196062 Vib (V=0) 26 0.121006D+01 0.082807 0.190671 Vib (V=0) 27 0.117983D+01 0.071820 0.165371 Vib (V=0) 28 0.115921D+01 0.064160 0.147735 Vib (V=0) 29 0.115071D+01 0.060967 0.140382 Vib (V=0) 30 0.113745D+01 0.055934 0.128792 Vib (V=0) 31 0.113368D+01 0.054491 0.125471 Vib (V=0) 32 0.111743D+01 0.048219 0.111029 Vib (V=0) 33 0.111397D+01 0.046875 0.107934 Vib (V=0) 34 0.108643D+01 0.036000 0.082894 Vib (V=0) 35 0.107377D+01 0.030912 0.071178 Vib (V=0) 36 0.106482D+01 0.027275 0.062804 Vib (V=0) 37 0.106354D+01 0.026756 0.061607 Vib (V=0) 38 0.105667D+01 0.023939 0.055121 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.329852D+09 8.518319 19.614155 Rotational 0.577401D+07 6.761477 15.568877 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 0.000000776 -0.000059551 -0.000010861 2 16 -0.000025395 0.000002026 0.000028926 3 16 0.000082354 -0.000007340 -0.000022750 4 16 0.000029553 0.000022085 -0.000017163 5 16 -0.000069258 0.000026166 0.000048478 6 7 -0.000051127 0.000080368 0.000007783 7 7 0.000006350 -0.000000361 0.000006344 8 8 0.000003005 0.000000466 -0.000006288 9 7 -0.000021707 -0.000057941 0.000021353 10 6 -0.000023839 -0.000157939 -0.000063971 11 1 -0.000001781 0.000023166 0.000024878 12 1 0.000015107 0.000031988 -0.000013503 13 6 0.000042574 0.000133426 0.000050003 14 1 0.000023517 -0.000030762 -0.000026359 15 1 -0.000013403 -0.000016245 0.000004137 16 6 0.000000708 0.000012227 -0.000011455 17 1 0.000012175 0.000002150 0.000014864 18 1 -0.000002717 -0.000003495 -0.000014502 19 1 -0.000020003 0.000000625 0.000005888 20 6 0.000015262 0.000029533 -0.000031748 21 1 0.000001598 -0.000015604 -0.000007836 22 1 -0.000001980 0.000004231 0.000004223 23 1 0.000004405 -0.000007377 0.000014656 24 6 0.000013148 0.000000428 0.000001095 25 1 -0.000010344 -0.000002621 -0.000014092 26 1 -0.000002430 0.000004676 -0.000004753 27 6 0.000044132 -0.000014585 0.000017878 28 1 -0.000005172 -0.000016501 -0.000002168 29 1 -0.000017966 -0.000004621 -0.000017707 30 6 -0.000033621 -0.000002444 0.000006344 31 1 0.000010528 0.000024176 0.000002900 32 1 0.000006407 0.000000265 0.000007647 33 6 -0.000007287 0.000022856 -0.000024525 34 1 -0.000010474 -0.000020253 0.000015043 35 1 -0.000010953 0.000011516 0.000010796 36 6 0.000006767 -0.000023185 0.000011191 37 1 -0.000001314 -0.000001044 -0.000002274 38 1 -0.000002162 0.000013322 -0.000011533 39 1 0.000014566 -0.000003827 -0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157939 RMS 0.000030112 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080995 RMS 0.000012572 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00373 0.00421 0.00488 0.00591 0.00629 Eigenvalues --- 0.00730 0.00807 0.00863 0.01149 0.01622 Eigenvalues --- 0.01784 0.01896 0.02307 0.02417 0.02559 Eigenvalues --- 0.03062 0.03247 0.03384 0.03521 0.03832 Eigenvalues --- 0.03933 0.04015 0.04083 0.04229 0.04405 Eigenvalues --- 0.04507 0.04597 0.04783 0.04816 0.04846 Eigenvalues --- 0.04891 0.05058 0.05169 0.05325 0.05784 Eigenvalues --- 0.05932 0.06017 0.06113 0.06135 0.06819 Eigenvalues --- 0.07286 0.07368 0.07489 0.07555 0.07661 Eigenvalues --- 0.08097 0.08239 0.08339 0.08601 0.08858 Eigenvalues --- 0.09449 0.09646 0.10281 0.10953 0.11564 Eigenvalues --- 0.12299 0.12463 0.12649 0.12943 0.13115 Eigenvalues --- 0.13214 0.13334 0.15591 0.15919 0.16667 Eigenvalues --- 0.17038 0.17224 0.17846 0.18142 0.18271 Eigenvalues --- 0.18454 0.18525 0.18984 0.19431 0.21286 Eigenvalues --- 0.22682 0.26064 0.26599 0.27469 0.28318 Eigenvalues --- 0.28712 0.29365 0.30379 0.31425 0.31757 Eigenvalues --- 0.31918 0.31967 0.32070 0.32383 0.32476 Eigenvalues --- 0.32765 0.33175 0.33304 0.33309 0.33553 Eigenvalues --- 0.33759 0.33904 0.33974 0.34045 0.34167 Eigenvalues --- 0.34227 0.34259 0.34314 0.34433 0.34768 Eigenvalues --- 0.34886 0.35111 0.35388 0.36240 0.47407 Eigenvalues --- 0.55829 Angle between quadratic step and forces= 61.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033773 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33892 0.00002 0.00000 0.00064 0.00064 4.33956 R2 4.35135 -0.00002 0.00000 -0.00065 -0.00065 4.35070 R3 4.40430 0.00000 0.00000 0.00024 0.00024 4.40454 R4 4.45161 0.00000 0.00000 -0.00025 -0.00025 4.45136 R5 3.18759 -0.00000 0.00000 -0.00002 -0.00002 3.18757 R6 4.11254 -0.00003 0.00000 -0.00110 -0.00110 4.11144 R7 4.08657 0.00008 0.00000 0.00162 0.00162 4.08819 R8 3.78053 -0.00001 0.00000 -0.00011 -0.00011 3.78042 R9 2.81370 -0.00003 0.00000 -0.00024 -0.00024 2.81346 R10 2.84413 0.00002 0.00000 0.00007 0.00007 2.84420 R11 2.81059 0.00000 0.00000 -0.00002 -0.00002 2.81057 R12 2.80688 -0.00001 0.00000 -0.00005 -0.00005 2.80683 R13 2.82052 0.00000 0.00000 0.00005 0.00005 2.82057 R14 2.83013 0.00001 0.00000 0.00006 0.00006 2.83020 R15 2.82415 0.00003 0.00000 0.00028 0.00028 2.82442 R16 2.80879 -0.00002 0.00000 -0.00006 -0.00006 2.80873 R17 2.81007 -0.00004 0.00000 -0.00010 -0.00010 2.80996 R18 2.08624 0.00003 0.00000 0.00010 0.00010 2.08634 R19 2.09419 0.00004 0.00000 0.00014 0.00014 2.09433 R20 2.88324 -0.00006 0.00000 -0.00031 -0.00031 2.88293 R21 2.07679 0.00004 0.00000 0.00011 0.00011 2.07690 R22 2.08460 -0.00000 0.00000 -0.00004 -0.00004 2.08457 R23 2.07914 -0.00002 0.00000 -0.00005 -0.00005 2.07909 R24 2.07824 -0.00001 0.00000 -0.00003 -0.00003 2.07821 R25 2.09224 -0.00002 0.00000 -0.00005 -0.00005 2.09219 R26 2.07680 -0.00002 0.00000 -0.00005 -0.00005 2.07675 R27 2.07622 -0.00000 0.00000 0.00002 0.00002 2.07624 R28 2.09262 -0.00001 0.00000 -0.00005 -0.00005 2.09257 R29 2.08076 -0.00001 0.00000 -0.00004 -0.00004 2.08072 R30 2.09433 -0.00000 0.00000 -0.00001 -0.00001 2.09433 R31 2.88684 -0.00002 0.00000 -0.00006 -0.00006 2.88678 R32 2.07640 -0.00001 0.00000 -0.00002 -0.00002 2.07639 R33 2.08348 -0.00002 0.00000 -0.00007 -0.00007 2.08340 R34 2.08291 -0.00003 0.00000 -0.00007 -0.00007 2.08284 R35 2.09549 -0.00001 0.00000 -0.00002 -0.00002 2.09547 R36 2.88363 -0.00001 0.00000 -0.00004 -0.00004 2.88358 R37 2.07801 -0.00002 0.00000 -0.00008 -0.00008 2.07793 R38 2.08372 -0.00002 0.00000 -0.00005 -0.00005 2.08367 R39 2.09082 -0.00000 0.00000 -0.00000 -0.00000 2.09081 R40 2.07716 -0.00002 0.00000 -0.00005 -0.00005 2.07711 R41 2.07770 -0.00001 0.00000 -0.00003 -0.00003 2.07767 A1 1.62972 0.00000 0.00000 0.00005 0.00005 1.62977 A2 1.63181 -0.00001 0.00000 -0.00033 -0.00033 1.63148 A3 2.84171 -0.00001 0.00000 -0.00023 -0.00023 2.84147 A4 1.83733 0.00000 0.00000 0.00001 0.00001 1.83734 A5 2.80563 0.00000 0.00000 0.00002 0.00002 2.80565 A6 1.62474 0.00000 0.00000 0.00022 0.00022 1.62496 A7 1.85589 -0.00001 0.00000 0.00012 0.00012 1.85601 A8 1.32068 -0.00000 0.00000 0.00000 0.00000 1.32069 A9 1.55547 0.00000 0.00000 0.00002 0.00002 1.55549 A10 1.53782 0.00001 0.00000 0.00003 0.00003 1.53786 A11 1.89875 0.00001 0.00000 -0.00014 -0.00014 1.89860 A12 1.95311 -0.00001 0.00000 -0.00009 -0.00009 1.95301 A13 1.79097 0.00001 0.00000 0.00025 0.00025 1.79123 A14 1.79023 -0.00000 0.00000 -0.00033 -0.00033 1.78990 A15 1.89518 0.00001 0.00000 0.00009 0.00009 1.89527 A16 1.94365 -0.00000 0.00000 -0.00012 -0.00012 1.94353 A17 1.89550 -0.00001 0.00000 -0.00006 -0.00006 1.89543 A18 1.93731 -0.00002 0.00000 -0.00002 -0.00002 1.93728 A19 1.89472 0.00001 0.00000 0.00017 0.00018 1.89489 A20 1.89647 0.00000 0.00000 -0.00005 -0.00005 1.89642 A21 1.91079 -0.00000 0.00000 0.00006 0.00006 1.91085 A22 1.78556 0.00001 0.00000 0.00006 0.00006 1.78562 A23 2.02627 -0.00000 0.00000 -0.00005 -0.00005 2.02622 A24 1.89353 -0.00000 0.00000 -0.00006 -0.00006 1.89347 A25 1.90870 0.00001 0.00000 -0.00005 -0.00005 1.90865 A26 1.93262 -0.00000 0.00000 0.00003 0.00003 1.93265 A27 1.89344 -0.00001 0.00000 -0.00008 -0.00008 1.89336 A28 1.93877 0.00001 0.00000 -0.00008 -0.00008 1.93870 A29 1.88502 -0.00002 0.00000 -0.00014 -0.00014 1.88487 A30 1.86363 -0.00001 0.00000 0.00002 0.00002 1.86364 A31 1.92428 -0.00001 0.00000 0.00003 0.00003 1.92431 A32 1.93458 0.00003 0.00000 0.00019 0.00019 1.93478 A33 1.89218 -0.00000 0.00000 -0.00028 -0.00028 1.89190 A34 1.92247 0.00001 0.00000 0.00016 0.00016 1.92263 A35 1.92533 -0.00002 0.00000 -0.00012 -0.00012 1.92520 A36 1.93110 0.00001 0.00000 -0.00009 -0.00009 1.93101 A37 1.91314 -0.00001 0.00000 -0.00022 -0.00022 1.91292 A38 1.92131 -0.00002 0.00000 -0.00017 -0.00017 1.92114 A39 1.93890 -0.00000 0.00000 0.00010 0.00010 1.93900 A40 1.90808 0.00002 0.00000 0.00021 0.00021 1.90829 A41 1.84970 0.00001 0.00000 0.00018 0.00018 1.84987 A42 1.89902 0.00001 0.00000 0.00005 0.00005 1.89908 A43 1.90438 0.00001 0.00000 0.00003 0.00003 1.90441 A44 1.92321 0.00000 0.00000 0.00003 0.00003 1.92324 A45 1.90808 -0.00001 0.00000 -0.00009 -0.00009 1.90799 A46 1.90986 -0.00000 0.00000 -0.00000 -0.00000 1.90986 A47 1.91908 -0.00000 0.00000 -0.00002 -0.00002 1.91907 A48 1.90295 0.00000 0.00000 0.00005 0.00005 1.90300 A49 1.91577 0.00000 0.00000 -0.00002 -0.00002 1.91574 A50 1.91247 -0.00000 0.00000 0.00001 0.00001 1.91248 A51 1.90019 -0.00000 0.00000 -0.00007 -0.00007 1.90012 A52 1.91251 0.00000 0.00000 0.00006 0.00006 1.91257 A53 1.91981 -0.00000 0.00000 -0.00003 -0.00003 1.91977 A54 1.86452 -0.00001 0.00000 -0.00006 -0.00006 1.86445 A55 1.92162 0.00001 0.00000 0.00000 0.00000 1.92163 A56 1.94529 -0.00000 0.00000 -0.00004 -0.00004 1.94524 A57 1.89257 0.00000 0.00000 0.00005 0.00005 1.89263 A58 1.92675 0.00001 0.00000 0.00013 0.00013 1.92688 A59 1.91198 -0.00000 0.00000 -0.00008 -0.00008 1.91191 A60 1.95568 0.00000 0.00000 0.00007 0.00007 1.95575 A61 1.90410 -0.00000 0.00000 -0.00007 -0.00007 1.90403 A62 1.91023 0.00000 0.00000 0.00005 0.00005 1.91028 A63 1.93752 -0.00001 0.00000 -0.00023 -0.00023 1.93729 A64 1.90160 0.00000 0.00000 0.00017 0.00017 1.90177 A65 1.85170 0.00000 0.00000 0.00000 0.00000 1.85170 A66 1.86404 -0.00000 0.00000 -0.00002 -0.00002 1.86402 A67 1.92761 0.00001 0.00000 0.00002 0.00002 1.92763 A68 1.94140 -0.00001 0.00000 0.00003 0.00003 1.94143 A69 1.89094 0.00000 0.00000 0.00006 0.00006 1.89099 A70 1.92271 0.00002 0.00000 0.00002 0.00002 1.92274 A71 1.91592 -0.00001 0.00000 -0.00010 -0.00010 1.91582 A72 1.94301 0.00003 0.00000 0.00009 0.00009 1.94310 A73 1.90450 -0.00002 0.00000 -0.00008 -0.00008 1.90443 A74 1.91344 -0.00000 0.00000 -0.00005 -0.00005 1.91339 A75 1.93967 -0.00001 0.00000 0.00009 0.00009 1.93976 A76 1.90894 -0.00001 0.00000 -0.00008 -0.00008 1.90886 A77 1.85201 0.00001 0.00000 0.00002 0.00002 1.85203 A78 1.91670 -0.00000 0.00000 -0.00002 -0.00002 1.91668 A79 1.89816 0.00000 0.00000 -0.00002 -0.00002 1.89814 A80 1.90836 0.00001 0.00000 0.00009 0.00009 1.90844 A81 1.91693 -0.00000 0.00000 -0.00002 -0.00002 1.91691 A82 1.91800 -0.00000 0.00000 -0.00002 -0.00002 1.91797 A83 1.90551 -0.00000 0.00000 -0.00001 -0.00001 1.90550 D1 0.38461 -0.00000 0.00000 0.00055 0.00055 0.38515 D2 -3.07100 0.00000 0.00000 0.00047 0.00047 -3.07053 D3 2.33830 0.00001 0.00000 0.00121 0.00121 2.33951 D4 -1.49944 0.00000 0.00000 0.00040 0.00040 -1.49904 D5 0.08213 -0.00000 0.00000 -0.00047 -0.00047 0.08166 D6 -1.85076 -0.00000 0.00000 0.00042 0.00042 -1.85033 D7 -2.78148 0.00001 0.00000 -0.00033 -0.00033 -2.78181 D8 1.94949 0.00000 0.00000 -0.00043 -0.00043 1.94906 D9 -1.00708 -0.00001 0.00000 -0.00009 -0.00009 -1.00717 D10 3.13784 -0.00000 0.00000 -0.00004 -0.00004 3.13780 D11 1.05018 0.00000 0.00000 0.00013 0.00013 1.05032 D12 0.92547 -0.00001 0.00000 -0.00092 -0.00092 0.92455 D13 -1.21279 -0.00000 0.00000 -0.00088 -0.00088 -1.21367 D14 2.98274 0.00000 0.00000 -0.00070 -0.00070 2.98204 D15 1.89853 -0.00002 0.00000 -0.00012 -0.00012 1.89840 D16 -0.23974 -0.00001 0.00000 -0.00008 -0.00008 -0.23982 D17 -2.32740 -0.00001 0.00000 0.00010 0.00010 -2.32730 D18 -2.84398 -0.00002 0.00000 -0.00010 -0.00010 -2.84408 D19 1.30094 -0.00000 0.00000 -0.00005 -0.00005 1.30089 D20 -0.78672 -0.00000 0.00000 0.00013 0.00013 -0.78659 D21 -2.73031 -0.00000 0.00000 -0.00071 -0.00071 -2.73102 D22 1.54700 -0.00000 0.00000 -0.00070 -0.00070 1.54630 D23 -0.55930 0.00000 0.00000 -0.00076 -0.00076 -0.56006 D24 -0.77591 0.00001 0.00000 -0.00008 -0.00008 -0.77599 D25 -2.78179 0.00001 0.00000 -0.00007 -0.00007 -2.78186 D26 1.39509 0.00002 0.00000 -0.00012 -0.00012 1.39497 D27 2.64210 0.00001 0.00000 0.00006 0.00006 2.64216 D28 0.63622 0.00001 0.00000 0.00007 0.00007 0.63629 D29 -1.47008 0.00001 0.00000 0.00001 0.00001 -1.47007 D30 1.07871 0.00000 0.00000 0.00005 0.00005 1.07875 D31 -0.92718 0.00001 0.00000 0.00006 0.00006 -0.92712 D32 -3.03348 0.00001 0.00000 -0.00000 -0.00000 -3.03348 D33 -0.77165 -0.00000 0.00000 -0.00063 -0.00063 -0.77228 D34 -0.55269 0.00001 0.00000 0.00037 0.00037 -0.55232 D35 0.76762 -0.00000 0.00000 0.00018 0.00018 0.76780 D36 1.10235 0.00001 0.00000 0.00041 0.00041 1.10276 D37 -3.12877 -0.00000 0.00000 0.00010 0.00010 -3.12867 D38 -0.99178 -0.00002 0.00000 0.00010 0.00010 -0.99168 D39 -3.03873 0.00001 0.00000 0.00030 0.00030 -3.03843 D40 -0.98666 -0.00000 0.00000 -0.00001 -0.00001 -0.98667 D41 1.15032 -0.00002 0.00000 -0.00001 -0.00001 1.15031 D42 -0.95541 0.00001 0.00000 0.00033 0.00033 -0.95507 D43 1.09666 -0.00000 0.00000 0.00003 0.00003 1.09669 D44 -3.04954 -0.00002 0.00000 0.00002 0.00002 -3.04951 D45 -0.21022 0.00001 0.00000 0.00006 0.00006 -0.21016 D46 1.94250 -0.00000 0.00000 -0.00023 -0.00023 1.94227 D47 -2.32166 0.00000 0.00000 -0.00024 -0.00024 -2.32190 D48 -2.32405 0.00000 0.00000 0.00005 0.00005 -2.32400 D49 -0.17132 -0.00001 0.00000 -0.00025 -0.00025 -0.17157 D50 1.84770 -0.00000 0.00000 -0.00025 -0.00025 1.84745 D51 1.87686 -0.00000 0.00000 -0.00012 -0.00012 1.87673 D52 -2.25360 -0.00001 0.00000 -0.00042 -0.00042 -2.25402 D53 -0.23458 -0.00001 0.00000 -0.00042 -0.00042 -0.23500 D54 -3.08210 -0.00001 0.00000 0.00040 0.00040 -3.08170 D55 1.10295 -0.00000 0.00000 0.00044 0.00044 1.10339 D56 -0.97633 -0.00001 0.00000 0.00041 0.00041 -0.97592 D57 -1.02455 0.00001 0.00000 0.00057 0.00057 -1.02398 D58 -3.12268 0.00001 0.00000 0.00061 0.00061 -3.12207 D59 1.08122 0.00001 0.00000 0.00058 0.00058 1.08180 D60 1.08419 0.00000 0.00000 0.00061 0.00061 1.08481 D61 -1.01394 0.00000 0.00000 0.00066 0.00066 -1.01328 D62 -3.09322 0.00000 0.00000 0.00063 0.00063 -3.09260 D63 1.27756 -0.00001 0.00000 -0.00074 -0.00074 1.27682 D64 -0.80302 -0.00000 0.00000 -0.00068 -0.00068 -0.80370 D65 -2.91167 -0.00000 0.00000 -0.00069 -0.00069 -2.91237 D66 -3.07014 -0.00000 0.00000 -0.00067 -0.00067 -3.07080 D67 1.13246 0.00000 0.00000 -0.00060 -0.00060 1.13186 D68 -0.97619 -0.00000 0.00000 -0.00062 -0.00062 -0.97680 D69 -0.96051 -0.00001 0.00000 -0.00069 -0.00069 -0.96120 D70 -3.04109 -0.00000 0.00000 -0.00063 -0.00063 -3.04172 D71 1.13344 -0.00001 0.00000 -0.00064 -0.00064 1.13280 D72 1.11513 0.00000 0.00000 0.00005 0.00005 1.11517 D73 -3.11642 0.00000 0.00000 0.00008 0.00008 -3.11634 D74 -0.99093 -0.00000 0.00000 -0.00005 -0.00005 -0.99098 D75 -0.90332 0.00000 0.00000 -0.00003 -0.00003 -0.90335 D76 1.14832 0.00000 0.00000 -0.00000 -0.00000 1.14832 D77 -3.00938 -0.00000 0.00000 -0.00012 -0.00012 -3.00950 D78 -2.99809 -0.00000 0.00000 0.00004 0.00004 -2.99805 D79 -0.94646 0.00000 0.00000 0.00007 0.00007 -0.94638 D80 1.17903 -0.00000 0.00000 -0.00005 -0.00005 1.17898 D81 -0.28629 0.00001 0.00000 0.00013 0.00013 -0.28617 D82 1.86091 0.00001 0.00000 0.00025 0.00025 1.86117 D83 -2.40086 0.00000 0.00000 0.00021 0.00021 -2.40065 D84 1.88578 0.00001 0.00000 0.00014 0.00014 1.88592 D85 -2.25020 0.00001 0.00000 0.00026 0.00026 -2.24994 D86 -0.22878 0.00000 0.00000 0.00022 0.00022 -0.22857 D87 -2.31172 0.00000 0.00000 0.00005 0.00005 -2.31166 D88 -0.16451 0.00000 0.00000 0.00018 0.00018 -0.16433 D89 1.85690 -0.00000 0.00000 0.00013 0.00013 1.85703 D90 1.85600 0.00003 0.00000 0.00034 0.00034 1.85634 D91 -2.28299 0.00002 0.00000 0.00026 0.00026 -2.28274 D92 -0.25495 0.00001 0.00000 0.00024 0.00024 -0.25471 D93 -2.35782 0.00001 0.00000 0.00007 0.00007 -2.35776 D94 -0.21363 -0.00000 0.00000 -0.00002 -0.00002 -0.21365 D95 1.81441 -0.00001 0.00000 -0.00003 -0.00003 1.81438 D96 -0.95665 -0.00000 0.00000 -0.00013 -0.00013 -0.95678 D97 -3.03671 -0.00000 0.00000 -0.00007 -0.00007 -3.03678 D98 1.13647 0.00000 0.00000 -0.00002 -0.00002 1.13644 D99 -3.05970 0.00000 0.00000 0.00009 0.00009 -3.05961 D100 1.14342 0.00000 0.00000 0.00016 0.00016 1.14358 D101 -0.96659 0.00000 0.00000 0.00020 0.00020 -0.96638 D102 -3.00093 0.00000 0.00000 0.00007 0.00007 -3.00087 D103 -0.94832 0.00001 0.00000 0.00013 0.00013 -0.94819 D104 1.18367 -0.00001 0.00000 0.00004 0.00004 1.18371 D105 -0.92650 -0.00001 0.00000 -0.00017 -0.00017 -0.92667 D106 1.12611 -0.00001 0.00000 -0.00011 -0.00011 1.12601 D107 -3.02508 -0.00002 0.00000 -0.00020 -0.00020 -3.02528 D108 0.86335 0.00001 0.00000 -0.00004 -0.00004 0.86331 D109 -1.26580 0.00002 0.00000 0.00023 0.00023 -1.26557 D110 2.98213 0.00000 0.00000 -0.00017 -0.00017 2.98196 D111 -1.19528 -0.00001 0.00000 -0.00028 -0.00028 -1.19556 D112 2.95875 0.00001 0.00000 -0.00001 -0.00001 2.95875 D113 0.92350 -0.00001 0.00000 -0.00041 -0.00041 0.92309 D114 2.99972 0.00000 0.00000 0.00005 0.00005 2.99977 D115 0.87058 0.00002 0.00000 0.00032 0.00032 0.87089 D116 -1.16468 -0.00000 0.00000 -0.00008 -0.00008 -1.16476 D117 0.84410 -0.00001 0.00000 -0.00006 -0.00006 0.84404 D118 -1.28969 -0.00000 0.00000 0.00014 0.00014 -1.28955 D119 2.96052 -0.00000 0.00000 0.00017 0.00017 2.96069 D120 -1.22508 -0.00000 0.00000 -0.00004 -0.00004 -1.22511 D121 2.92432 0.00000 0.00000 0.00016 0.00016 2.92448 D122 0.89134 0.00001 0.00000 0.00019 0.00019 0.89153 D123 2.97517 -0.00001 0.00000 -0.00014 -0.00014 2.97503 D124 0.84137 -0.00000 0.00000 0.00007 0.00007 0.84144 D125 -1.19160 0.00000 0.00000 0.00009 0.00009 -1.19151 D126 0.84679 -0.00001 0.00000 -0.00007 -0.00007 0.84672 D127 -1.28014 -0.00000 0.00000 -0.00010 -0.00010 -1.28024 D128 2.96399 0.00000 0.00000 -0.00014 -0.00014 2.96385 D129 -1.21674 -0.00001 0.00000 -0.00008 -0.00008 -1.21682 D130 2.93951 0.00000 0.00000 -0.00011 -0.00011 2.93940 D131 0.90045 0.00000 0.00000 -0.00014 -0.00014 0.90031 D132 2.98554 -0.00001 0.00000 -0.00010 -0.00010 2.98544 D133 0.85861 -0.00000 0.00000 -0.00013 -0.00013 0.85848 D134 -1.18045 -0.00000 0.00000 -0.00016 -0.00016 -1.18061 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002102 0.001800 NO RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-2.320004D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2964 -DE/DX = 0.0 ! ! R2 R(1,3) 2.3023 -DE/DX = 0.0 ! ! R3 R(1,6) 2.3308 -DE/DX = 0.0 ! ! R4 R(1,7) 2.3556 -DE/DX = 0.0 ! ! R5 R(1,8) 1.6868 -DE/DX = 0.0 ! ! R6 R(2,4) 2.1757 -DE/DX = 0.0 ! ! R7 R(3,5) 2.1634 -DE/DX = 0.0001 ! ! R8 R(4,5) 2.0005 -DE/DX = 0.0 ! ! R9 R(6,10) 1.4888 -DE/DX = 0.0 ! ! R10 R(6,27) 1.5051 -DE/DX = 0.0 ! ! R11 R(6,36) 1.4873 -DE/DX = 0.0 ! ! R12 R(7,16) 1.4853 -DE/DX = 0.0 ! ! R13 R(7,24) 1.4926 -DE/DX = 0.0 ! ! R14 R(7,33) 1.4977 -DE/DX = 0.0 ! ! R15 R(9,13) 1.4946 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4863 -DE/DX = 0.0 ! ! R17 R(9,30) 1.487 -DE/DX = 0.0 ! ! R18 R(10,11) 1.104 -DE/DX = 0.0 ! ! R19 R(10,12) 1.1083 -DE/DX = 0.0 ! ! R20 R(10,13) 1.5256 -DE/DX = -0.0001 ! ! R21 R(13,14) 1.099 -DE/DX = 0.0 ! ! R22 R(13,15) 1.1031 -DE/DX = 0.0 ! ! R23 R(16,17) 1.1002 -DE/DX = 0.0 ! ! R24 R(16,18) 1.0997 -DE/DX = 0.0 ! ! R25 R(16,19) 1.1071 -DE/DX = 0.0 ! ! R26 R(20,21) 1.099 -DE/DX = 0.0 ! ! R27 R(20,22) 1.0987 -DE/DX = 0.0 ! ! R28 R(20,23) 1.1073 -DE/DX = 0.0 ! ! R29 R(24,25) 1.1011 -DE/DX = 0.0 ! ! R30 R(24,26) 1.1083 -DE/DX = 0.0 ! ! R31 R(24,27) 1.5276 -DE/DX = 0.0 ! ! R32 R(27,28) 1.0988 -DE/DX = 0.0 ! ! R33 R(27,29) 1.1025 -DE/DX = 0.0 ! ! R34 R(30,31) 1.1022 -DE/DX = 0.0 ! ! R35 R(30,32) 1.1089 -DE/DX = 0.0 ! ! R36 R(30,33) 1.5259 -DE/DX = 0.0 ! ! R37 R(33,34) 1.0996 -DE/DX = 0.0 ! ! R38 R(33,35) 1.1026 -DE/DX = 0.0 ! ! R39 R(36,37) 1.1064 -DE/DX = 0.0 ! ! R40 R(36,38) 1.0992 -DE/DX = 0.0 ! ! R41 R(36,39) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,3) 93.379 -DE/DX = 0.0 ! ! A2 A(2,1,6) 93.4772 -DE/DX = 0.0 ! ! A3 A(2,1,7) 162.8045 -DE/DX = 0.0 ! ! A4 A(2,1,8) 105.2716 -DE/DX = 0.0 ! ! A5 A(3,1,6) 160.7521 -DE/DX = 0.0 ! ! A6 A(3,1,7) 93.1033 -DE/DX = 0.0 ! ! A7 A(3,1,8) 106.3415 -DE/DX = 0.0 ! ! A8 A(6,1,7) 75.6697 -DE/DX = 0.0 ! ! A9 A(6,1,8) 89.1232 -DE/DX = 0.0 ! ! A10 A(7,1,8) 88.1127 -DE/DX = 0.0 ! ! A11 A(1,2,4) 108.7819 -DE/DX = 0.0 ! ! A12 A(1,3,5) 111.8995 -DE/DX = 0.0 ! ! A13 A(2,4,5) 102.6298 -DE/DX = 0.0 ! ! A14 A(3,5,4) 102.5536 -DE/DX = 0.0 ! ! A15 A(1,6,10) 108.591 -DE/DX = 0.0 ! ! A16 A(1,6,27) 111.3558 -DE/DX = 0.0 ! ! A17 A(1,6,36) 108.6003 -DE/DX = 0.0 ! ! A18 A(10,6,27) 110.9982 -DE/DX = 0.0 ! ! A19 A(10,6,36) 108.5694 -DE/DX = 0.0 ! ! A20 A(27,6,36) 108.6566 -DE/DX = 0.0 ! ! A21 A(1,7,16) 109.4835 -DE/DX = 0.0 ! ! A22 A(1,7,24) 102.3088 -DE/DX = 0.0 ! ! A23 A(1,7,33) 116.0936 -DE/DX = 0.0 ! ! A24 A(16,7,24) 108.488 -DE/DX = 0.0 ! ! A25 A(16,7,33) 109.3576 -DE/DX = 0.0 ! ! A26 A(24,7,33) 110.7329 -DE/DX = 0.0 ! ! A27 A(13,9,20) 108.4813 -DE/DX = 0.0 ! ! A28 A(13,9,30) 111.0791 -DE/DX = 0.0 ! ! A29 A(20,9,30) 107.9952 -DE/DX = 0.0 ! ! A30 A(6,10,11) 106.7789 -DE/DX = 0.0 ! ! A31 A(6,10,12) 110.2547 -DE/DX = 0.0 ! ! A32 A(6,10,13) 110.8545 -DE/DX = 0.0 ! ! A33 A(11,10,12) 108.3976 -DE/DX = 0.0 ! ! A34 A(11,10,13) 110.1584 -DE/DX = 0.0 ! ! A35 A(12,10,13) 110.3061 -DE/DX = 0.0 ! ! A36 A(9,13,10) 110.6388 -DE/DX = 0.0 ! ! A37 A(9,13,14) 109.6023 -DE/DX = 0.0 ! ! A38 A(9,13,15) 110.0733 -DE/DX = 0.0 ! ! A39 A(10,13,14) 111.0963 -DE/DX = 0.0 ! ! A40 A(10,13,15) 109.3371 -DE/DX = 0.0 ! ! A41 A(14,13,15) 105.99 -DE/DX = 0.0 ! ! A42 A(7,16,17) 108.809 -DE/DX = 0.0 ! ! A43 A(7,16,18) 109.1144 -DE/DX = 0.0 ! ! A44 A(7,16,19) 110.1935 -DE/DX = 0.0 ! ! A45 A(17,16,18) 109.3198 -DE/DX = 0.0 ! ! A46 A(17,16,19) 109.427 -DE/DX = 0.0 ! ! A47 A(18,16,19) 109.9544 -DE/DX = 0.0 ! ! A48 A(9,20,21) 109.034 -DE/DX = 0.0 ! ! A49 A(9,20,22) 109.7641 -DE/DX = 0.0 ! ! A50 A(9,20,23) 109.5773 -DE/DX = 0.0 ! ! A51 A(21,20,22) 108.8688 -DE/DX = 0.0 ! ! A52 A(21,20,23) 109.5819 -DE/DX = 0.0 ! ! A53 A(22,20,23) 109.995 -DE/DX = 0.0 ! ! A54 A(7,24,25) 106.8253 -DE/DX = 0.0 ! ! A55 A(7,24,26) 110.1011 -DE/DX = 0.0 ! ! A56 A(7,24,27) 111.4543 -DE/DX = 0.0 ! ! A57 A(25,24,26) 108.4395 -DE/DX = 0.0 ! ! A58 A(25,24,27) 110.4018 -DE/DX = 0.0 ! ! A59 A(26,24,27) 109.5443 -DE/DX = 0.0 ! ! A60 A(6,27,24) 112.0563 -DE/DX = 0.0 ! ! A61 A(6,27,28) 109.0931 -DE/DX = 0.0 ! ! A62 A(6,27,29) 109.4513 -DE/DX = 0.0 ! ! A63 A(24,27,28) 110.9984 -DE/DX = 0.0 ! ! A64 A(24,27,29) 108.9636 -DE/DX = 0.0 ! ! A65 A(28,27,29) 106.0945 -DE/DX = 0.0 ! ! A66 A(9,30,31) 106.8005 -DE/DX = 0.0 ! ! A67 A(9,30,32) 110.4451 -DE/DX = 0.0 ! ! A68 A(9,30,33) 111.2356 -DE/DX = 0.0 ! ! A69 A(31,30,32) 108.3459 -DE/DX = 0.0 ! ! A70 A(31,30,33) 110.1647 -DE/DX = 0.0 ! ! A71 A(32,30,33) 109.7685 -DE/DX = 0.0 ! ! A72 A(7,33,30) 111.3314 -DE/DX = 0.0 ! ! A73 A(7,33,34) 109.1157 -DE/DX = 0.0 ! ! A74 A(7,33,35) 109.6293 -DE/DX = 0.0 ! ! A75 A(30,33,34) 111.1403 -DE/DX = 0.0 ! ! A76 A(30,33,35) 109.3694 -DE/DX = 0.0 ! ! A77 A(34,33,35) 106.1137 -DE/DX = 0.0 ! ! A78 A(6,36,37) 109.8179 -DE/DX = 0.0 ! ! A79 A(6,36,38) 108.7556 -DE/DX = 0.0 ! ! A80 A(6,36,39) 109.3457 -DE/DX = 0.0 ! ! A81 A(37,36,38) 109.831 -DE/DX = 0.0 ! ! A82 A(37,36,39) 109.8916 -DE/DX = 0.0 ! ! A83 A(38,36,39) 109.1769 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 22.0675 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -175.9287 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) 134.0439 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) -85.8886 -DE/DX = 0.0 ! ! D5 D(2,1,3,5) 4.6787 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -106.0163 -DE/DX = 0.0 ! ! D7 D(7,1,3,5) -159.3858 -DE/DX = 0.0 ! ! D8 D(8,1,3,5) 111.6728 -DE/DX = 0.0 ! ! D9 D(2,1,6,10) -57.7066 -DE/DX = 0.0 ! ! D10 D(2,1,6,27) 179.7825 -DE/DX = 0.0 ! ! D11 D(2,1,6,36) 60.1787 -DE/DX = 0.0 ! ! D12 D(3,1,6,10) 52.9728 -DE/DX = 0.0 ! ! D13 D(3,1,6,27) -69.538 -DE/DX = 0.0 ! ! D14 D(3,1,6,36) 170.8581 -DE/DX = 0.0 ! ! D15 D(7,1,6,10) 108.7704 -DE/DX = 0.0 ! ! D16 D(7,1,6,27) -13.7404 -DE/DX = 0.0 ! ! D17 D(7,1,6,36) -133.3443 -DE/DX = 0.0 ! ! D18 D(8,1,6,10) -162.9537 -DE/DX = 0.0 ! ! D19 D(8,1,6,27) 74.5355 -DE/DX = 0.0 ! ! D20 D(8,1,6,36) -45.0684 -DE/DX = 0.0 ! ! D21 D(2,1,7,16) -156.4757 -DE/DX = 0.0 ! ! D22 D(2,1,7,24) 88.5963 -DE/DX = 0.0 ! ! D23 D(2,1,7,33) -32.0892 -DE/DX = 0.0 ! ! D24 D(3,1,7,16) -44.4607 -DE/DX = 0.0 ! ! D25 D(3,1,7,24) -159.3887 -DE/DX = 0.0 ! ! D26 D(3,1,7,33) 79.9258 -DE/DX = 0.0 ! ! D27 D(6,1,7,16) 151.3849 -DE/DX = 0.0 ! ! D28 D(6,1,7,24) 36.4569 -DE/DX = 0.0 ! ! D29 D(6,1,7,33) -84.2287 -DE/DX = 0.0 ! ! D30 D(8,1,7,16) 61.8079 -DE/DX = 0.0 ! ! D31 D(8,1,7,24) -53.1201 -DE/DX = 0.0 ! ! D32 D(8,1,7,33) -173.8056 -DE/DX = 0.0 ! ! D33 D(1,2,4,5) -44.2483 -DE/DX = 0.0 ! ! D34 D(1,3,5,4) -31.6454 -DE/DX = 0.0 ! ! D35 D(2,4,5,3) 43.9917 -DE/DX = 0.0 ! ! D36 D(1,6,10,11) 63.1833 -DE/DX = 0.0 ! ! D37 D(1,6,10,12) -179.2594 -DE/DX = 0.0 ! ! D38 D(1,6,10,13) -56.8192 -DE/DX = 0.0 ! ! D39 D(27,6,10,11) -174.0893 -DE/DX = 0.0 ! ! D40 D(27,6,10,12) -56.5321 -DE/DX = 0.0 ! ! D41 D(27,6,10,13) 65.9081 -DE/DX = 0.0 ! ! D42 D(36,6,10,11) -54.7216 -DE/DX = 0.0 ! ! D43 D(36,6,10,12) 62.8357 -DE/DX = 0.0 ! ! D44 D(36,6,10,13) -174.7242 -DE/DX = 0.0 ! ! D45 D(1,6,27,24) -12.0415 -DE/DX = 0.0 ! ! D46 D(1,6,27,28) 111.2839 -DE/DX = 0.0 ! ! D47 D(1,6,27,29) -133.035 -DE/DX = 0.0 ! ! D48 D(10,6,27,24) -133.1555 -DE/DX = 0.0 ! ! D49 D(10,6,27,28) -9.8302 -DE/DX = 0.0 ! ! D50 D(10,6,27,29) 105.8509 -DE/DX = 0.0 ! ! D51 D(36,6,27,24) 107.529 -DE/DX = 0.0 ! ! D52 D(36,6,27,28) -129.1457 -DE/DX = 0.0 ! ! D53 D(36,6,27,29) -13.4646 -DE/DX = 0.0 ! ! D54 D(1,6,36,37) -176.5687 -DE/DX = 0.0 ! ! D55 D(1,6,36,38) 63.2197 -DE/DX = 0.0 ! ! D56 D(1,6,36,39) -55.9163 -DE/DX = 0.0 ! ! D57 D(10,6,36,37) -58.6697 -DE/DX = 0.0 ! ! D58 D(10,6,36,38) -178.8813 -DE/DX = 0.0 ! ! D59 D(10,6,36,39) 61.9827 -DE/DX = 0.0 ! ! D60 D(27,6,36,37) 62.1549 -DE/DX = 0.0 ! ! D61 D(27,6,36,38) -58.0568 -DE/DX = 0.0 ! ! D62 D(27,6,36,39) -177.1927 -DE/DX = 0.0 ! ! D63 D(1,7,16,17) 73.1565 -DE/DX = 0.0 ! ! D64 D(1,7,16,18) -46.0487 -DE/DX = 0.0 ! ! D65 D(1,7,16,19) -166.8663 -DE/DX = 0.0 ! ! D66 D(24,7,16,17) -175.9439 -DE/DX = 0.0 ! ! D67 D(24,7,16,18) 64.8508 -DE/DX = 0.0 ! ! D68 D(24,7,16,19) -55.9668 -DE/DX = 0.0 ! ! D69 D(33,7,16,17) -55.0726 -DE/DX = 0.0 ! ! D70 D(33,7,16,18) -174.2778 -DE/DX = 0.0 ! ! D71 D(33,7,16,19) 64.9046 -DE/DX = 0.0 ! ! D72 D(1,7,24,25) 63.8948 -DE/DX = 0.0 ! ! D73 D(1,7,24,26) -178.5533 -DE/DX = 0.0 ! ! D74 D(1,7,24,27) -56.7788 -DE/DX = 0.0 ! ! D75 D(16,7,24,25) -51.7581 -DE/DX = 0.0 ! ! D76 D(16,7,24,26) 65.7938 -DE/DX = 0.0 ! ! D77 D(16,7,24,27) -172.4316 -DE/DX = 0.0 ! ! D78 D(33,7,24,25) -171.7757 -DE/DX = 0.0 ! ! D79 D(33,7,24,26) -54.2238 -DE/DX = 0.0 ! ! D80 D(33,7,24,27) 67.5508 -DE/DX = 0.0 ! ! D81 D(1,7,33,30) -16.3961 -DE/DX = 0.0 ! ! D82 D(1,7,33,34) 106.6369 -DE/DX = 0.0 ! ! D83 D(1,7,33,35) -137.5473 -DE/DX = 0.0 ! ! D84 D(16,7,33,30) 108.0552 -DE/DX = 0.0 ! ! D85 D(16,7,33,34) -128.9118 -DE/DX = 0.0 ! ! D86 D(16,7,33,35) -13.096 -DE/DX = 0.0 ! ! D87 D(24,7,33,30) -132.4486 -DE/DX = 0.0 ! ! D88 D(24,7,33,34) -9.4156 -DE/DX = 0.0 ! ! D89 D(24,7,33,35) 106.4002 -DE/DX = 0.0 ! ! D90 D(20,9,13,10) 106.3604 -DE/DX = 0.0 ! ! D91 D(20,9,13,14) -130.7911 -DE/DX = 0.0 ! ! D92 D(20,9,13,15) -14.5937 -DE/DX = 0.0 ! ! D93 D(30,9,13,10) -135.0895 -DE/DX = 0.0 ! ! D94 D(30,9,13,14) -12.2411 -DE/DX = 0.0 ! ! D95 D(30,9,13,15) 103.9563 -DE/DX = 0.0 ! ! D96 D(13,9,20,21) -54.8193 -DE/DX = 0.0 ! ! D97 D(13,9,20,22) -173.9946 -DE/DX = 0.0 ! ! D98 D(13,9,20,23) 65.1135 -DE/DX = 0.0 ! ! D99 D(30,9,20,21) -175.3026 -DE/DX = 0.0 ! ! D100 D(30,9,20,22) 65.5222 -DE/DX = 0.0 ! ! D101 D(30,9,20,23) -55.3697 -DE/DX = 0.0 ! ! D102 D(13,9,30,31) -171.9369 -DE/DX = 0.0 ! ! D103 D(13,9,30,32) -54.3271 -DE/DX = 0.0 ! ! D104 D(13,9,30,33) 67.8215 -DE/DX = 0.0 ! ! D105 D(20,9,30,31) -53.0942 -DE/DX = 0.0 ! ! D106 D(20,9,30,32) 64.5155 -DE/DX = 0.0 ! ! D107 D(20,9,30,33) -173.3358 -DE/DX = 0.0 ! ! D108 D(6,10,13,9) 49.4639 -DE/DX = 0.0 ! ! D109 D(6,10,13,14) -72.5118 -DE/DX = 0.0 ! ! D110 D(6,10,13,15) 170.8539 -DE/DX = 0.0 ! ! D111 D(11,10,13,9) -68.5006 -DE/DX = 0.0 ! ! D112 D(11,10,13,14) 169.5237 -DE/DX = 0.0 ! ! D113 D(11,10,13,15) 52.8894 -DE/DX = 0.0 ! ! D114 D(12,10,13,9) 171.8742 -DE/DX = 0.0 ! ! D115 D(12,10,13,14) 49.8985 -DE/DX = 0.0 ! ! D116 D(12,10,13,15) -66.7358 -DE/DX = 0.0 ! ! D117 D(7,24,27,6) 48.3601 -DE/DX = 0.0 ! ! D118 D(7,24,27,28) -73.8858 -DE/DX = 0.0 ! ! D119 D(7,24,27,29) 169.6349 -DE/DX = 0.0 ! ! D120 D(25,24,27,6) -70.1937 -DE/DX = 0.0 ! ! D121 D(25,24,27,28) 167.5603 -DE/DX = 0.0 ! ! D122 D(25,24,27,29) 51.0811 -DE/DX = 0.0 ! ! D123 D(26,24,27,6) 170.4567 -DE/DX = 0.0 ! ! D124 D(26,24,27,28) 48.2107 -DE/DX = 0.0 ! ! D125 D(26,24,27,29) -68.2685 -DE/DX = 0.0 ! ! D126 D(9,30,33,7) 48.5133 -DE/DX = 0.0 ! ! D127 D(9,30,33,34) -73.3526 -DE/DX = 0.0 ! ! D128 D(9,30,33,35) 169.8163 -DE/DX = 0.0 ! ! D129 D(31,30,33,7) -69.7189 -DE/DX = 0.0 ! ! D130 D(31,30,33,34) 168.4152 -DE/DX = 0.0 ! ! D131 D(31,30,33,35) 51.5841 -DE/DX = 0.0 ! ! D132 D(32,30,33,7) 171.0531 -DE/DX = 0.0 ! ! D133 D(32,30,33,34) 49.1872 -DE/DX = 0.0 ! ! D134 D(32,30,33,35) -67.6439 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.742103D+01 0.188624D+02 0.629182D+02 x 0.428328D+01 0.108870D+02 0.363151D+02 y 0.239413D+01 0.608528D+01 0.202983D+02 z -0.556717D+01 -0.141503D+02 -0.472005D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.372301D+03 0.551694D+02 0.613842D+02 aniso 0.129305D+03 0.191610D+02 0.213195D+02 xx 0.420250D+03 0.622747D+02 0.692899D+02 yx 0.291937D+02 0.432605D+01 0.481338D+01 yy 0.345698D+03 0.512271D+02 0.569979D+02 zx -0.522781D+02 -0.774681D+01 -0.861949D+01 zy 0.160232D+02 0.237439D+01 0.264186D+01 zz 0.350956D+03 0.520063D+02 0.578648D+02 ---------------------------------------------------------------------- Dipole orientation: 42 28.33603369 -10.91956717 -20.61344652 16 27.40678075 -14.31331487 -23.15218430 16 26.05171944 -8.13761986 -23.05821637 16 26.37005637 -12.93123834 -26.88421491 16 24.07016063 -10.03936742 -26.08424812 7 29.53857969 -13.44847759 -17.21398536 7 28.51736990 -8.11336310 -17.16248376 8 31.41016520 -10.27850546 -21.16071773 7 24.54623014 -11.65877852 -17.95874695 6 27.37916948 -15.11756148 -16.52988220 1 27.02288502 -16.34703110 -18.17726741 1 27.88724767 -16.32830469 -14.89844460 6 25.02930909 -13.55956982 -15.92664886 1 25.22278408 -12.59237197 -14.09904194 1 23.38940456 -14.83172437 -15.73193927 6 29.14386995 -5.53682940 -18.08311000 1 27.47843082 -4.74476087 -19.04320155 1 30.72071860 -5.66061959 -19.43118439 1 29.67265020 -4.30475548 -16.47691608 6 22.34268291 -12.51631876 -19.47476580 1 22.70496368 -14.44028295 -20.16774019 1 22.07678838 -11.25517232 -21.10249049 1 20.62523826 -12.51340241 -18.27917400 6 30.71790099 -9.10043421 -15.70006701 1 32.39540014 -8.87520220 -16.91036911 1 30.99652432 -7.96325128 -13.96357054 6 30.35495217 -11.87492224 -14.98990536 1 28.95917517 -12.07691121 -13.46594361 1 32.14767449 -12.62000619 -14.23368762 6 23.92326036 -9.14624453 -16.86533589 1 23.32537061 -7.93207442 -18.44863441 1 22.32534469 -9.30948166 -15.51956325 6 26.20579464 -7.99155549 -15.53415789 1 26.58993518 -8.95538857 -13.73371955 1 25.79343904 -6.00696723 -15.05119303 6 31.69668384 -15.06092702 -18.01524850 1 32.22433155 -16.36075449 -16.46490896 1 33.30668407 -13.83606240 -18.48663047 1 31.15315419 -16.15155194 -19.69809102 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.742103D+01 0.188624D+02 0.629182D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.742103D+01 0.188624D+02 0.629182D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.372301D+03 0.551694D+02 0.613842D+02 aniso 0.129305D+03 0.191610D+02 0.213195D+02 xx 0.340463D+03 0.504515D+02 0.561348D+02 yx -0.148219D+02 -0.219638D+01 -0.244380D+01 yy 0.354559D+03 0.525402D+02 0.584589D+02 zx 0.569959D+02 0.844593D+01 0.939736D+01 zy 0.145497D+02 0.215605D+01 0.239892D+01 zz 0.421882D+03 0.625164D+02 0.695589D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX3-12-12\Freq\RMN15L\def2TZVPP\C9H21Mo1N3O1S4\RZEPA\26-Feb-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15L/def2TZVP P Freq\\MUJJOT\\0,1\Mo,5.2298579454,0.3202950131,18.7020682509\S,3.865 2395635,1.6282945406,20.0054613507\S,3.6610565687,-1.3530664231,18.499 9644571\S,2.3589874516,0.3616589538,20.9344162295\S,1.7807417428,-0.81 15931364,19.4206835062\N,6.6410123307,2.0916070273,18.1515723441\N,6.5 195729488,-0.4974360088,16.9084064578\O,6.4159129345,-0.2652718602,19. 7488179406\N,4.375320012,1.3547849389,16.6168741365\C,5.8307857053,3.1 606896699,17.5053910338\H,5.1057530257,3.511423822,18.2604491162\H,6.4 785986594,4.0132006986,17.2196199034\C,5.0959460789,2.6205468224,16.28 22173804\H,5.7915020418,2.4402811947,15.4506624694\H,4.3811738572,3.37 92767362,15.9212260021\C,6.6518701971,-1.9722395373,17.0253651887\H,5. 6896623867,-2.4366005068,16.762606098\H,6.9087604538,-2.2295489266,18. 063278923\H,7.4383744989,-2.3410136436,16.3389002608\C,2.9198878436,1. 6468354318,16.6920751055\H,2.7551317602,2.4657068175,17.4062850407\H,2 .3798106186,0.7562371242,17.0417377998\H,2.5493808626,1.9461884875,15. 6923875296\C,7.853488654,0.1196104574,17.1684757215\H,8.2152327982,-0. 2935562861,18.122852911\H,8.5672688507,-0.1656064148,16.370077116\C,7. 7586830381,1.6421688656,17.2493592392\H,7.6147531303,2.0814543071,16.2 525432498\H,8.7158014229,2.0411737599,17.6239076681\C,4.5838259649,0.3 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WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 2 days 8 hours 20 minutes 27.0 seconds. Elapsed time: 0 days 3 hours 36 minutes 24.5 seconds. File lengths (MBytes): RWF= 3008 Int= 0 D2E= 0 Chk= 88 Scr= 16 Normal termination of Gaussian 16 at Thu Feb 26 19:25:03 2026.