Entering Gaussian System, Link 0=g16 Input=GEKCAA-RS5.gjf Output=GEKCAA-RS5.log Initial command: /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe "/rds/general/user/rzepa/ephemeral/1801614.pbs-7/Gau-639564.inp" -scrdir="/rds/general/user/rzepa/ephemeral/1801614.pbs-7/" Entering Link 1 = /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe PID= 639565. 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=128 Will use up to 128 processors via shared memory. %Mem=460800MB -------------------------------------------------------------- # 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; ------ GEKCAA ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Re 1.12 -2.1065 10.8427 S 1.6158 0.1014 10.8487 S 3.43575 0.79031 11.70562 S 4.76435 -1.41121 9.68418 S 3.2592 -2.7041 10.4487 O 0.7561 -2.5449 12.4475 C 0.6446 -2.6009 8.546 C 0.4077 -3.7665 9.3958 C -0.7159 -3.4159 10.2384 C -1.048 -2.0755 9.9928 C -0.2342 -1.5728 8.9277 C 1.623 -2.5787 7.4177 C 1.0347 -5.1059 9.2159 C -1.3763 -4.3149 11.2366 C -2.167 -1.2874 10.6068 C -0.384 -0.2403 8.27 H 2.2579 -3.2754 7.5368 H 2.0708 -1.7424 7.4019 H 1.1628 -2.7074 6.5958 H 1.9238 -4.9967 8.9022 H 0.5328 -5.6058 8.5837 H 1.0433 -5.5627 10.0475 H -1.3658 -3.9012 12.0889 H -0.9084 -5.139 11.2743 H -2.2754 -4.4736 10.9703 H -1.9261 -0.3704 10.6396 H -2.3311 -1.6061 11.4858 H -2.9512 -1.3925 10.0803 H 0.3628 -0.0811 7.7046 H -0.4293 0.4362 8.935 H -1.1812 -0.2309 7.7533 S 4.49291 0.13834 9.97365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2629 estimate D2E/DX2 ! ! R2 R(1,5) 2.2558 estimate D2E/DX2 ! ! R3 R(1,6) 1.7029 estimate D2E/DX2 ! ! R4 R(1,7) 2.3969 estimate D2E/DX2 ! ! R5 R(1,8) 2.3144 estimate D2E/DX2 ! ! R6 R(1,9) 2.3346 estimate D2E/DX2 ! ! R7 R(1,10) 2.3288 estimate D2E/DX2 ! ! R8 R(1,11) 2.4054 estimate D2E/DX2 ! ! R9 R(2,3) 2.1263 estimate D2E/DX2 ! ! R10 R(3,32) 2.1313 estimate D2E/DX2 ! ! R11 R(4,5) 2.1264 estimate D2E/DX2 ! ! R12 R(4,32) 1.5996 estimate D2E/DX2 ! ! R13 R(7,8) 1.4618 estimate D2E/DX2 ! ! R14 R(7,11) 1.4053 estimate D2E/DX2 ! ! R15 R(7,12) 1.4936 estimate D2E/DX2 ! ! R16 R(8,9) 1.4475 estimate D2E/DX2 ! ! R17 R(8,13) 1.4898 estimate D2E/DX2 ! ! R18 R(9,10) 1.4026 estimate D2E/DX2 ! ! R19 R(9,14) 1.4969 estimate D2E/DX2 ! ! R20 R(10,11) 1.4316 estimate D2E/DX2 ! ! R21 R(10,15) 1.5001 estimate D2E/DX2 ! ! R22 R(11,16) 1.4935 estimate D2E/DX2 ! ! R23 R(12,17) 0.9501 estimate D2E/DX2 ! ! R24 R(12,18) 0.9488 estimate D2E/DX2 ! ! R25 R(12,19) 0.9507 estimate D2E/DX2 ! ! R26 R(13,20) 0.9491 estimate D2E/DX2 ! ! R27 R(13,21) 0.9495 estimate D2E/DX2 ! ! R28 R(13,22) 0.9488 estimate D2E/DX2 ! ! R29 R(14,23) 0.9475 estimate D2E/DX2 ! ! R30 R(14,24) 0.9484 estimate D2E/DX2 ! ! R31 R(14,25) 0.951 estimate D2E/DX2 ! ! R32 R(15,26) 0.9487 estimate D2E/DX2 ! ! R33 R(15,27) 0.9493 estimate D2E/DX2 ! ! R34 R(15,28) 0.9504 estimate D2E/DX2 ! ! R35 R(16,29) 0.9501 estimate D2E/DX2 ! ! R36 R(16,30) 0.9497 estimate D2E/DX2 ! ! R37 R(16,31) 0.9501 estimate D2E/DX2 ! ! A1 A(2,1,5) 92.933 estimate D2E/DX2 ! ! A2 A(2,1,6) 107.1876 estimate D2E/DX2 ! ! A3 A(2,1,7) 104.3147 estimate D2E/DX2 ! ! A4 A(2,1,8) 140.2557 estimate D2E/DX2 ! ! A5 A(2,1,9) 136.0734 estimate D2E/DX2 ! ! A6 A(2,1,10) 101.0665 estimate D2E/DX2 ! ! A7 A(2,1,11) 84.7775 estimate D2E/DX2 ! ! A8 A(5,1,6) 107.4001 estimate D2E/DX2 ! ! A9 A(5,1,7) 88.0564 estimate D2E/DX2 ! ! A10 A(5,1,8) 89.5792 estimate D2E/DX2 ! ! A11 A(5,1,9) 123.5014 estimate D2E/DX2 ! ! A12 A(5,1,10) 145.3467 estimate D2E/DX2 ! ! A13 A(5,1,11) 116.9759 estimate D2E/DX2 ! ! A14 A(6,1,7) 143.8507 estimate D2E/DX2 ! ! A15 A(6,1,8) 109.7995 estimate D2E/DX2 ! ! A16 A(6,1,9) 86.072 estimate D2E/DX2 ! ! A17 A(6,1,10) 98.5348 estimate D2E/DX2 ! ! A18 A(6,1,11) 133.398 estimate D2E/DX2 ! ! A19 A(7,1,9) 58.689 estimate D2E/DX2 ! ! A20 A(7,1,10) 57.8879 estimate D2E/DX2 ! ! A21 A(8,1,10) 59.6609 estimate D2E/DX2 ! ! A22 A(8,1,11) 59.2133 estimate D2E/DX2 ! ! A23 A(9,1,11) 58.3748 estimate D2E/DX2 ! ! A24 A(1,2,3) 120.3131 estimate D2E/DX2 ! ! A25 A(2,3,32) 89.8819 estimate D2E/DX2 ! ! A26 A(5,4,32) 113.8175 estimate D2E/DX2 ! ! A27 A(1,5,4) 124.9586 estimate D2E/DX2 ! ! A28 A(1,7,12) 126.2173 estimate D2E/DX2 ! ! A29 A(8,7,11) 108.9106 estimate D2E/DX2 ! ! A30 A(8,7,12) 123.8599 estimate D2E/DX2 ! ! A31 A(11,7,12) 127.1524 estimate D2E/DX2 ! ! A32 A(1,8,13) 126.2141 estimate D2E/DX2 ! ! A33 A(7,8,9) 105.7271 estimate D2E/DX2 ! ! A34 A(7,8,13) 125.3428 estimate D2E/DX2 ! ! A35 A(9,8,13) 127.9319 estimate D2E/DX2 ! ! A36 A(1,9,14) 120.742 estimate D2E/DX2 ! ! A37 A(8,9,10) 108.2597 estimate D2E/DX2 ! ! A38 A(8,9,14) 125.8135 estimate D2E/DX2 ! ! A39 A(10,9,14) 125.8911 estimate D2E/DX2 ! ! A40 A(1,10,15) 123.5081 estimate D2E/DX2 ! ! A41 A(9,10,11) 109.3452 estimate D2E/DX2 ! ! A42 A(9,10,15) 127.3747 estimate D2E/DX2 ! ! A43 A(11,10,15) 122.9627 estimate D2E/DX2 ! ! A44 A(1,11,16) 127.2301 estimate D2E/DX2 ! ! A45 A(7,11,10) 107.4975 estimate D2E/DX2 ! ! A46 A(7,11,16) 126.5707 estimate D2E/DX2 ! ! A47 A(10,11,16) 125.7265 estimate D2E/DX2 ! ! A48 A(7,12,17) 109.3994 estimate D2E/DX2 ! ! A49 A(7,12,18) 109.5639 estimate D2E/DX2 ! ! A50 A(7,12,19) 109.5099 estimate D2E/DX2 ! ! A51 A(17,12,18) 109.4544 estimate D2E/DX2 ! ! A52 A(17,12,19) 109.4251 estimate D2E/DX2 ! ! A53 A(18,12,19) 109.4746 estimate D2E/DX2 ! ! A54 A(8,13,20) 109.3125 estimate D2E/DX2 ! ! A55 A(8,13,21) 109.3469 estimate D2E/DX2 ! ! A56 A(8,13,22) 109.3179 estimate D2E/DX2 ! ! A57 A(20,13,21) 109.6144 estimate D2E/DX2 ! ! A58 A(20,13,22) 109.6684 estimate D2E/DX2 ! ! A59 A(21,13,22) 109.5659 estimate D2E/DX2 ! ! A60 A(9,14,23) 109.4354 estimate D2E/DX2 ! ! A61 A(9,14,24) 109.3115 estimate D2E/DX2 ! ! A62 A(9,14,25) 109.3038 estimate D2E/DX2 ! ! A63 A(23,14,24) 109.7662 estimate D2E/DX2 ! ! A64 A(23,14,25) 109.5863 estimate D2E/DX2 ! ! A65 A(24,14,25) 109.4229 estimate D2E/DX2 ! ! A66 A(10,15,26) 109.4239 estimate D2E/DX2 ! ! A67 A(10,15,27) 109.3645 estimate D2E/DX2 ! ! A68 A(10,15,28) 109.3095 estimate D2E/DX2 ! ! A69 A(26,15,27) 109.6575 estimate D2E/DX2 ! ! A70 A(26,15,28) 109.6077 estimate D2E/DX2 ! ! A71 A(27,15,28) 109.4635 estimate D2E/DX2 ! ! A72 A(11,16,29) 109.4336 estimate D2E/DX2 ! ! A73 A(11,16,30) 109.388 estimate D2E/DX2 ! ! A74 A(11,16,31) 109.4203 estimate D2E/DX2 ! ! A75 A(29,16,30) 109.5619 estimate D2E/DX2 ! ! A76 A(29,16,31) 109.5266 estimate D2E/DX2 ! ! A77 A(30,16,31) 109.4968 estimate D2E/DX2 ! ! A78 A(3,32,4) 121.8419 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -37.7935 estimate D2E/DX2 ! ! D2 D(6,1,2,3) 71.4316 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -126.5343 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -130.666 estimate D2E/DX2 ! ! D5 D(9,1,2,3) 174.0095 estimate D2E/DX2 ! ! D6 D(10,1,2,3) 174.0694 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -154.6284 estimate D2E/DX2 ! ! D8 D(2,1,5,4) -18.389 estimate D2E/DX2 ! ! D9 D(6,1,5,4) -127.4233 estimate D2E/DX2 ! ! D10 D(7,1,5,4) 85.8506 estimate D2E/DX2 ! ! D11 D(8,1,5,4) 121.9253 estimate D2E/DX2 ! ! D12 D(9,1,5,4) 135.607 estimate D2E/DX2 ! ! D13 D(10,1,5,4) 95.9502 estimate D2E/DX2 ! ! D14 D(11,1,5,4) 67.2413 estimate D2E/DX2 ! ! D15 D(2,1,7,12) 67.2655 estimate D2E/DX2 ! ! D16 D(5,1,7,12) -25.2666 estimate D2E/DX2 ! ! D17 D(6,1,7,12) -142.7043 estimate D2E/DX2 ! ! D18 D(9,1,7,12) -157.1073 estimate D2E/DX2 ! ! D19 D(10,1,7,12) 161.4941 estimate D2E/DX2 ! ! D20 D(2,1,8,13) 129.9215 estimate D2E/DX2 ! ! D21 D(5,1,8,13) 35.8387 estimate D2E/DX2 ! ! D22 D(6,1,8,13) -72.534 estimate D2E/DX2 ! ! D23 D(10,1,8,13) -160.9329 estimate D2E/DX2 ! ! D24 D(11,1,8,13) 158.0075 estimate D2E/DX2 ! ! D25 D(2,1,9,14) -121.6318 estimate D2E/DX2 ! ! D26 D(5,1,9,14) 97.5042 estimate D2E/DX2 ! ! D27 D(6,1,9,14) -10.7971 estimate D2E/DX2 ! ! D28 D(7,1,9,14) 160.7455 estimate D2E/DX2 ! ! D29 D(11,1,9,14) -159.1256 estimate D2E/DX2 ! ! D30 D(2,1,10,15) -56.1161 estimate D2E/DX2 ! ! D31 D(5,1,10,15) -168.1184 estimate D2E/DX2 ! ! D32 D(6,1,10,15) 53.385 estimate D2E/DX2 ! ! D33 D(7,1,10,15) -156.1767 estimate D2E/DX2 ! ! D34 D(8,1,10,15) 161.3865 estimate D2E/DX2 ! ! D35 D(2,1,11,16) 2.2435 estimate D2E/DX2 ! ! D36 D(5,1,11,16) -88.3942 estimate D2E/DX2 ! ! D37 D(6,1,11,16) 111.0249 estimate D2E/DX2 ! ! D38 D(8,1,11,16) -160.1628 estimate D2E/DX2 ! ! D39 D(9,1,11,16) 157.1548 estimate D2E/DX2 ! ! D40 D(1,2,3,32) 77.2239 estimate D2E/DX2 ! ! D41 D(2,3,32,4) -73.557 estimate D2E/DX2 ! ! D42 D(32,4,5,1) 24.8113 estimate D2E/DX2 ! ! D43 D(5,4,32,3) 30.3964 estimate D2E/DX2 ! ! D44 D(11,7,8,9) 3.8775 estimate D2E/DX2 ! ! D45 D(11,7,8,13) 173.1792 estimate D2E/DX2 ! ! D46 D(12,7,8,9) -173.1291 estimate D2E/DX2 ! ! D47 D(12,7,8,13) -3.8273 estimate D2E/DX2 ! ! D48 D(8,7,11,10) -1.1359 estimate D2E/DX2 ! ! D49 D(8,7,11,16) -176.1435 estimate D2E/DX2 ! ! D50 D(12,7,11,10) 175.7452 estimate D2E/DX2 ! ! D51 D(12,7,11,16) 0.7376 estimate D2E/DX2 ! ! D52 D(1,7,12,17) 66.9743 estimate D2E/DX2 ! ! D53 D(1,7,12,18) -53.0177 estimate D2E/DX2 ! ! D54 D(1,7,12,19) -173.1025 estimate D2E/DX2 ! ! D55 D(8,7,12,17) -20.3552 estimate D2E/DX2 ! ! D56 D(8,7,12,18) -140.3473 estimate D2E/DX2 ! ! D57 D(8,7,12,19) 99.5679 estimate D2E/DX2 ! ! D58 D(11,7,12,17) 163.1984 estimate D2E/DX2 ! ! D59 D(11,7,12,18) 43.2064 estimate D2E/DX2 ! ! D60 D(11,7,12,19) -76.8784 estimate D2E/DX2 ! ! D61 D(7,8,9,10) -5.1841 estimate D2E/DX2 ! ! D62 D(7,8,9,14) 176.8912 estimate D2E/DX2 ! ! D63 D(13,8,9,10) -174.1156 estimate D2E/DX2 ! ! D64 D(13,8,9,14) 7.9597 estimate D2E/DX2 ! ! D65 D(1,8,13,20) -61.8186 estimate D2E/DX2 ! ! D66 D(1,8,13,21) 178.1789 estimate D2E/DX2 ! ! D67 D(1,8,13,22) 58.2323 estimate D2E/DX2 ! ! D68 D(7,8,13,20) 35.4626 estimate D2E/DX2 ! ! D69 D(7,8,13,21) -84.5399 estimate D2E/DX2 ! ! D70 D(7,8,13,22) 155.5135 estimate D2E/DX2 ! ! D71 D(9,8,13,20) -157.6313 estimate D2E/DX2 ! ! D72 D(9,8,13,21) 82.3662 estimate D2E/DX2 ! ! D73 D(9,8,13,22) -37.5803 estimate D2E/DX2 ! ! D74 D(8,9,10,11) 4.6585 estimate D2E/DX2 ! ! D75 D(8,9,10,15) 178.2816 estimate D2E/DX2 ! ! D76 D(14,9,10,11) -177.4188 estimate D2E/DX2 ! ! D77 D(14,9,10,15) -3.7957 estimate D2E/DX2 ! ! D78 D(1,9,14,23) 35.898 estimate D2E/DX2 ! ! D79 D(1,9,14,24) -84.3434 estimate D2E/DX2 ! ! D80 D(1,9,14,25) 155.9146 estimate D2E/DX2 ! ! D81 D(8,9,14,23) 123.8605 estimate D2E/DX2 ! ! D82 D(8,9,14,24) 3.619 estimate D2E/DX2 ! ! D83 D(8,9,14,25) -116.1229 estimate D2E/DX2 ! ! D84 D(10,9,14,23) -53.7067 estimate D2E/DX2 ! ! D85 D(10,9,14,24) -173.9481 estimate D2E/DX2 ! ! D86 D(10,9,14,25) 66.3099 estimate D2E/DX2 ! ! D87 D(9,10,11,7) -2.1868 estimate D2E/DX2 ! ! D88 D(9,10,11,16) 172.8743 estimate D2E/DX2 ! ! D89 D(15,10,11,7) -176.1483 estimate D2E/DX2 ! ! D90 D(15,10,11,16) -1.0871 estimate D2E/DX2 ! ! D91 D(1,10,15,26) 57.7393 estimate D2E/DX2 ! ! D92 D(1,10,15,27) -62.3944 estimate D2E/DX2 ! ! D93 D(1,10,15,28) 177.7786 estimate D2E/DX2 ! ! D94 D(9,10,15,26) 151.0326 estimate D2E/DX2 ! ! D95 D(9,10,15,27) 30.8988 estimate D2E/DX2 ! ! D96 D(9,10,15,28) -88.9282 estimate D2E/DX2 ! ! D97 D(11,10,15,26) -36.1426 estimate D2E/DX2 ! ! D98 D(11,10,15,27) -156.2764 estimate D2E/DX2 ! ! D99 D(11,10,15,28) 83.8967 estimate D2E/DX2 ! ! D100 D(1,11,16,29) 79.8074 estimate D2E/DX2 ! ! D101 D(1,11,16,30) -40.2297 estimate D2E/DX2 ! ! D102 D(1,11,16,31) -160.179 estimate D2E/DX2 ! ! D103 D(7,11,16,29) -15.7875 estimate D2E/DX2 ! ! D104 D(7,11,16,30) -135.8245 estimate D2E/DX2 ! ! D105 D(7,11,16,31) 104.2262 estimate D2E/DX2 ! ! D106 D(10,11,16,29) 170.0806 estimate D2E/DX2 ! ! D107 D(10,11,16,30) 50.0435 estimate D2E/DX2 ! ! D108 D(10,11,16,31) -69.9058 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= 192 maximum allowed number of steps= 192. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.120000 -2.106500 10.842700 2 16 0 1.615800 0.101400 10.848700 3 16 0 3.435746 0.790310 11.705623 4 16 0 4.764354 -1.411210 9.684177 5 16 0 3.259200 -2.704100 10.448700 6 8 0 0.756100 -2.544900 12.447500 7 6 0 0.644600 -2.600900 8.546000 8 6 0 0.407700 -3.766500 9.395800 9 6 0 -0.715900 -3.415900 10.238400 10 6 0 -1.048000 -2.075500 9.992800 11 6 0 -0.234200 -1.572800 8.927700 12 6 0 1.623000 -2.578700 7.417700 13 6 0 1.034700 -5.105900 9.215900 14 6 0 -1.376300 -4.314900 11.236600 15 6 0 -2.167000 -1.287400 10.606800 16 6 0 -0.384000 -0.240300 8.270000 17 1 0 2.257900 -3.275400 7.536800 18 1 0 2.070800 -1.742400 7.401900 19 1 0 1.162800 -2.707400 6.595800 20 1 0 1.923800 -4.996700 8.902200 21 1 0 0.532800 -5.605800 8.583700 22 1 0 1.043300 -5.562700 10.047500 23 1 0 -1.365800 -3.901200 12.088900 24 1 0 -0.908400 -5.139000 11.274300 25 1 0 -2.275400 -4.473600 10.970300 26 1 0 -1.926100 -0.370400 10.639600 27 1 0 -2.331100 -1.606100 11.485800 28 1 0 -2.951200 -1.392500 10.080300 29 1 0 0.362800 -0.081100 7.704600 30 1 0 -0.429300 0.436200 8.935000 31 1 0 -1.181200 -0.230900 7.753300 32 16 0 4.492909 0.138340 9.973646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.262891 0.000000 3 S 3.807732 2.126292 0.000000 4 S 3.886762 3.682051 3.270800 0.000000 5 S 2.255779 3.275911 3.717785 2.126393 0.000000 6 O 1.702939 3.209073 4.342178 4.998731 3.207188 7 C 2.396929 3.680772 5.410547 4.436574 3.235282 8 C 2.314409 4.304773 5.938759 4.960946 3.219991 9 C 2.334574 4.263882 6.089426 5.861666 4.043798 10 C 2.328844 3.545037 5.590224 5.858327 4.376637 11 C 2.405394 3.148918 5.173939 5.058054 3.974560 12 C 3.493795 4.353705 5.746526 4.045746 3.446714 13 C 3.413232 5.488141 6.835864 5.270706 3.498119 14 C 3.356144 5.348536 7.031283 6.967716 4.970244 15 C 3.395724 4.036937 6.075776 6.993585 5.610319 16 C 3.516177 3.281105 5.239859 5.465938 4.908151 17 H 3.686478 4.773233 5.941077 3.790613 3.131796 18 H 3.588272 3.935359 5.176845 3.545943 3.408834 19 H 4.289414 5.116808 6.596252 4.918270 4.386313 20 H 3.572799 5.465743 6.605652 4.640687 3.070988 21 H 4.206303 6.235002 7.686593 6.059017 4.396743 22 H 3.547329 5.749061 6.988126 5.586870 3.639061 23 H 3.309556 5.142844 6.723988 7.039995 5.051132 24 H 3.673791 5.832196 7.363040 6.971732 4.896861 25 H 4.141037 6.007233 7.801707 7.783989 5.833952 26 H 3.511982 3.579298 5.588653 6.838004 5.689458 27 H 3.545993 4.347352 6.248809 7.323203 5.790737 28 H 4.203061 4.866176 6.942579 7.725739 6.358072 29 H 3.810941 3.389496 5.119622 5.006156 4.774866 30 H 3.536237 2.820775 4.768681 5.563114 5.075215 31 H 4.284599 4.185109 6.162784 6.361685 5.753178 32 S 4.143800 3.007464 2.131291 1.599556 3.134834 6 7 8 9 10 6 O 0.000000 7 C 3.903495 0.000000 8 C 3.305535 1.461816 0.000000 9 C 2.793841 2.319354 1.447540 0.000000 10 C 3.082315 2.287831 2.309752 1.402598 0.000000 11 C 3.783473 1.405338 2.333125 2.312355 1.431578 12 C 5.104072 1.493593 2.607816 3.758684 3.744141 13 C 4.132745 2.622207 1.489794 2.639357 3.758263 14 C 3.024286 3.776395 2.621439 1.496908 2.582582 15 C 3.676139 3.725221 3.773796 2.602292 1.500086 16 C 4.905356 2.589715 3.785274 3.750892 2.603247 17 H 5.186907 2.018953 2.668389 4.020183 4.289600 18 H 5.275464 2.019909 3.292191 4.314166 4.068247 19 H 5.868066 2.020681 3.087372 4.159329 4.102017 20 H 4.465870 2.739177 2.013850 3.354456 4.307483 21 H 4.934361 3.007215 2.014493 3.015451 4.116735 22 H 3.866471 3.344506 2.013712 2.782082 4.066582 23 H 2.543738 4.276053 3.227419 2.020454 2.797823 24 H 3.297926 4.037002 2.672946 2.019708 3.323667 25 H 3.884842 4.232096 3.190308 2.021496 2.865816 26 H 3.897583 3.995847 4.304318 3.301608 2.024049 27 H 3.367049 4.299633 4.066504 2.727683 2.023791 28 H 4.547058 4.091954 4.169727 3.019223 2.023936 29 H 5.359113 2.671471 4.055163 4.324885 3.347215 30 H 4.757078 3.244774 4.309941 4.076722 2.794703 31 H 5.580613 3.094967 4.209855 4.066504 2.904419 32 S 5.223359 4.934683 5.680723 6.311451 5.966836 11 12 13 14 15 11 C 0.000000 12 C 2.596368 0.000000 13 C 3.765098 3.156954 0.000000 14 C 3.762250 5.156955 3.243737 0.000000 15 C 2.576149 5.118781 5.173628 3.191804 0.000000 16 C 1.493508 3.197277 5.155725 5.136900 3.120279 17 H 3.323253 0.950091 2.768813 5.289281 5.740800 18 H 2.769450 0.948774 3.959448 5.762393 5.332669 19 H 2.945621 0.950719 3.554453 5.528843 5.402970 20 H 4.047308 2.853234 0.949121 4.099382 5.779205 21 H 4.119674 3.422196 0.949463 3.514109 5.480003 22 H 4.336503 4.019472 0.948841 2.970762 5.375596 23 H 4.085970 5.701056 3.932916 0.947456 3.109742 24 H 4.321905 5.276029 2.830856 0.948416 4.106635 25 H 4.093086 5.604385 3.799274 0.951043 3.208700 26 H 2.690519 5.277626 5.763525 4.027129 0.948682 27 H 3.307865 5.755892 5.360005 2.882940 0.949284 28 H 2.956871 5.424004 5.515789 3.515361 0.950378 29 H 2.019295 2.812192 5.289999 5.781397 4.034577 30 H 2.018464 3.950159 5.739083 5.363499 2.964003 31 H 2.019089 3.672646 5.551129 5.371266 3.198508 32 S 5.134936 4.706543 6.327357 7.474892 6.840176 16 17 18 19 20 16 C 0.000000 17 H 4.090116 0.000000 18 H 3.005985 1.550256 0.000000 19 H 3.358886 1.551563 1.550963 0.000000 20 H 5.324374 2.222344 3.586499 3.337588 0.000000 21 H 5.452295 3.082650 4.322957 3.570626 1.551556 22 H 5.790046 3.607022 4.759165 4.481211 1.551563 23 H 5.380531 5.851875 6.199888 6.163856 4.709209 24 H 5.770448 5.240932 5.950463 5.664884 3.697089 25 H 5.365617 5.811662 6.251591 5.837545 4.709984 26 H 2.830195 5.964248 5.323560 5.599571 6.264419 27 H 3.999747 6.280134 6.006125 6.110016 6.022901 28 H 3.345933 6.095033 5.702345 5.549387 6.176067 29 H 0.950122 3.717945 2.401835 2.960893 5.294723 30 H 0.949700 4.790823 3.653381 4.229522 5.920689 31 H 0.950050 4.598180 3.603279 3.600999 5.802917 32 S 5.179770 4.752589 4.002209 5.531519 5.840972 21 22 23 24 25 21 H 0.000000 22 H 1.550864 0.000000 23 H 4.335524 3.568145 0.000000 24 H 3.087764 2.343863 1.550786 0.000000 25 H 3.855350 3.612682 1.551219 1.550439 0.000000 26 H 6.138593 6.010649 3.857584 4.917123 4.131298 27 H 5.711542 5.395365 2.561839 3.814471 2.914001 28 H 5.668330 5.774745 3.583510 4.431132 3.277496 29 H 5.596787 6.000017 6.066573 6.319894 6.076097 30 H 6.128198 6.276385 5.444002 6.065041 5.626426 31 H 5.702360 6.216096 5.683538 6.046595 5.435703 32 S 7.114040 6.663867 7.424059 7.662647 8.250656 26 27 28 29 30 26 H 0.000000 27 H 1.551462 0.000000 28 H 1.551881 1.550993 0.000000 29 H 3.733227 4.886737 4.283260 0.000000 30 H 2.407628 3.780795 3.319011 1.552065 0.000000 31 H 2.984135 4.140652 3.145973 1.552014 1.551384 32 S 6.473484 7.203942 7.600632 4.717470 5.039409 31 32 31 H 0.000000 32 S 6.104243 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.442546 -0.183131 -0.507875 2 16 0 1.113523 -1.611326 0.304273 3 16 0 3.068997 -1.655345 -0.529572 4 16 0 2.981860 1.554461 0.093073 5 16 0 1.066568 1.463034 -0.826082 6 8 0 -0.900397 -0.758175 -2.044006 7 6 0 -1.216023 1.010311 1.421555 8 6 0 -1.974372 1.387084 0.229978 9 6 0 -2.717050 0.204922 -0.152508 10 6 0 -2.327501 -0.849393 0.686511 11 6 0 -1.424449 -0.355008 1.681245 12 6 0 -0.420971 1.973271 2.240956 13 6 0 -2.131387 2.774885 -0.288520 14 6 0 -3.694770 0.112127 -1.282191 15 6 0 -2.853413 -2.254268 0.687556 16 6 0 -0.902825 -1.128778 2.847330 17 1 0 -0.227438 2.744920 1.721556 18 1 0 0.390508 1.564138 2.513510 19 1 0 -0.921822 2.226188 3.008451 20 1 0 -1.328413 3.258427 -0.139352 21 1 0 -2.848776 3.200740 0.164780 22 1 0 -2.317144 2.743384 -1.218467 23 1 0 -3.432123 -0.582842 -1.870161 24 1 0 -3.713677 0.937368 -1.749216 25 1 0 -4.560111 -0.074407 -0.934523 26 1 0 -2.175652 -2.844631 0.991053 27 1 0 -3.114226 -2.493381 -0.193319 28 1 0 -3.605535 -2.307842 1.266054 29 1 0 -0.208620 -0.635703 3.268860 30 1 0 -0.562642 -1.962569 2.545672 31 1 0 -1.606983 -1.279146 3.467126 32 16 0 3.556763 0.127592 0.531380 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4478076 0.2252785 0.2067959 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2315.4484333627 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39939 LenP2D= 83385. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 4.51D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 21643788. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1985. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2437 61. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1985. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2361 2240. Error on total polarization charges = 0.01778 SCF Done: E(RMN15L) = -2533.58936185 A.U. after 18 cycles NFock= 18 Conv=0.19D-08 -V/T= 2.0217 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.62230 -88.61394 -88.61247 -88.60662 -88.59476 Alpha occ. eigenvalues -- -19.06517 -10.17521 -10.17460 -10.17413 -10.17380 Alpha occ. eigenvalues -- -10.16848 -10.09831 -10.09728 -10.09460 -10.09378 Alpha occ. eigenvalues -- -10.09357 -7.96744 -7.95852 -7.94805 -7.94064 Alpha occ. eigenvalues -- -7.93094 -5.90821 -5.90254 -5.89886 -5.89632 Alpha occ. eigenvalues -- -5.89205 -5.88839 -5.88751 -5.88557 -5.88219 Alpha occ. eigenvalues -- -5.87607 -5.87372 -5.87180 -5.87160 -5.86491 Alpha occ. eigenvalues -- -5.86152 -3.25043 -1.82891 -1.80175 -1.79011 Alpha occ. eigenvalues -- -0.95728 -0.92580 -0.92227 -0.81599 -0.81458 Alpha occ. eigenvalues -- -0.76423 -0.76295 -0.75874 -0.75371 -0.70366 Alpha occ. eigenvalues -- -0.65942 -0.65367 -0.63079 -0.54111 -0.53594 Alpha occ. eigenvalues -- -0.52971 -0.47803 -0.47042 -0.45372 -0.44696 Alpha occ. eigenvalues -- -0.44323 -0.43864 -0.43603 -0.42688 -0.42475 Alpha occ. eigenvalues -- -0.41700 -0.41615 -0.41366 -0.40798 -0.40033 Alpha occ. eigenvalues -- -0.39316 -0.37918 -0.37733 -0.37241 -0.36552 Alpha occ. eigenvalues -- -0.36109 -0.34974 -0.33963 -0.33217 -0.32074 Alpha occ. eigenvalues -- -0.31547 -0.29303 -0.26943 -0.26389 -0.25307 Alpha occ. eigenvalues -- -0.23425 -0.22250 -0.19574 -0.15841 Alpha virt. eigenvalues -- -0.11248 -0.10484 -0.08589 -0.05020 -0.03764 Alpha virt. eigenvalues -- -0.01684 0.00058 0.01527 0.03319 0.03554 Alpha virt. eigenvalues -- 0.05290 0.06208 0.06758 0.08198 0.08645 Alpha virt. eigenvalues -- 0.09401 0.09755 0.10206 0.10816 0.11206 Alpha virt. eigenvalues -- 0.11704 0.11921 0.12543 0.13091 0.14083 Alpha virt. eigenvalues -- 0.14598 0.15415 0.15627 0.15748 0.15974 Alpha virt. eigenvalues -- 0.16343 0.16643 0.16998 0.17170 0.17763 Alpha virt. eigenvalues -- 0.18060 0.19033 0.19532 0.19771 0.19940 Alpha virt. eigenvalues -- 0.20726 0.21216 0.21914 0.22001 0.22931 Alpha virt. eigenvalues -- 0.23523 0.23864 0.24862 0.24903 0.25080 Alpha virt. eigenvalues -- 0.25694 0.26529 0.27304 0.27514 0.28575 Alpha virt. eigenvalues -- 0.28942 0.29270 0.29717 0.30411 0.30703 Alpha virt. eigenvalues -- 0.31848 0.32380 0.33009 0.33653 0.34231 Alpha virt. eigenvalues -- 0.34325 0.35091 0.35390 0.36201 0.36734 Alpha virt. eigenvalues -- 0.37098 0.38277 0.38689 0.39216 0.40020 Alpha virt. eigenvalues -- 0.40513 0.41129 0.41464 0.42281 0.43009 Alpha virt. eigenvalues -- 0.43246 0.43842 0.44307 0.44877 0.45101 Alpha virt. eigenvalues -- 0.45457 0.46405 0.46809 0.47175 0.47425 Alpha virt. eigenvalues -- 0.48456 0.48532 0.49186 0.49618 0.50360 Alpha virt. eigenvalues -- 0.50648 0.51168 0.51734 0.51824 0.52794 Alpha virt. eigenvalues -- 0.52912 0.53097 0.54228 0.55291 0.55640 Alpha virt. eigenvalues -- 0.55811 0.56790 0.56955 0.57556 0.57926 Alpha virt. eigenvalues -- 0.58724 0.59019 0.59960 0.60110 0.60708 Alpha virt. eigenvalues -- 0.60991 0.61831 0.62963 0.63382 0.63978 Alpha virt. eigenvalues -- 0.64609 0.65365 0.66176 0.67067 0.68647 Alpha virt. eigenvalues -- 0.69721 0.69861 0.70539 0.71371 0.71878 Alpha virt. eigenvalues -- 0.72715 0.73239 0.74100 0.75304 0.75716 Alpha virt. eigenvalues -- 0.76224 0.76452 0.77411 0.78412 0.79335 Alpha virt. eigenvalues -- 0.79445 0.80425 0.81847 0.83138 0.83391 Alpha virt. eigenvalues -- 0.84823 0.85105 0.86710 0.86870 0.87779 Alpha virt. eigenvalues -- 0.88146 0.89478 0.90357 0.90926 0.91992 Alpha virt. eigenvalues -- 0.92247 0.92992 0.94257 0.94801 0.95205 Alpha virt. eigenvalues -- 0.96246 0.97609 0.98103 0.98566 0.99718 Alpha virt. eigenvalues -- 1.00579 1.01134 1.01688 1.02811 1.03699 Alpha virt. eigenvalues -- 1.04123 1.05459 1.05741 1.07252 1.08414 Alpha virt. eigenvalues -- 1.09264 1.09668 1.11442 1.12120 1.12442 Alpha virt. eigenvalues -- 1.12763 1.13638 1.14837 1.15261 1.15439 Alpha virt. eigenvalues -- 1.16797 1.17391 1.18013 1.18733 1.19111 Alpha virt. eigenvalues -- 1.20384 1.21190 1.21643 1.22912 1.24052 Alpha virt. eigenvalues -- 1.24225 1.25862 1.26902 1.28386 1.28645 Alpha virt. eigenvalues -- 1.29039 1.29646 1.30563 1.31144 1.32287 Alpha virt. eigenvalues -- 1.33156 1.34139 1.35036 1.35342 1.36879 Alpha virt. eigenvalues -- 1.37753 1.38700 1.39507 1.40277 1.41084 Alpha virt. eigenvalues -- 1.41538 1.42330 1.42559 1.43244 1.43763 Alpha virt. eigenvalues -- 1.44384 1.45820 1.47290 1.47609 1.48189 Alpha virt. eigenvalues -- 1.49638 1.50298 1.51423 1.52017 1.52802 Alpha virt. eigenvalues -- 1.53400 1.54026 1.54300 1.56019 1.56620 Alpha virt. eigenvalues -- 1.57622 1.58142 1.58751 1.59671 1.59863 Alpha virt. eigenvalues -- 1.60651 1.61288 1.61933 1.62148 1.62462 Alpha virt. eigenvalues -- 1.64075 1.64309 1.64681 1.65693 1.66115 Alpha virt. eigenvalues -- 1.66912 1.67111 1.67902 1.68480 1.69117 Alpha virt. eigenvalues -- 1.69629 1.70135 1.70365 1.70732 1.71273 Alpha virt. eigenvalues -- 1.71560 1.71879 1.72024 1.72882 1.73650 Alpha virt. eigenvalues -- 1.74101 1.74727 1.75337 1.75878 1.76350 Alpha virt. eigenvalues -- 1.77849 1.78152 1.79079 1.79221 1.80221 Alpha virt. eigenvalues -- 1.81182 1.81460 1.82036 1.82614 1.83355 Alpha virt. eigenvalues -- 1.83737 1.84124 1.84444 1.85055 1.85910 Alpha virt. eigenvalues -- 1.86034 1.86873 1.87694 1.87988 1.88829 Alpha virt. eigenvalues -- 1.89025 1.89275 1.90222 1.90620 1.91024 Alpha virt. eigenvalues -- 1.91375 1.92081 1.93249 1.93471 1.93774 Alpha virt. eigenvalues -- 1.94305 1.95236 1.95628 1.97114 1.97418 Alpha virt. eigenvalues -- 1.98358 1.98768 1.99200 2.00791 2.01253 Alpha virt. eigenvalues -- 2.02715 2.03674 2.04052 2.04983 2.05102 Alpha virt. eigenvalues -- 2.06094 2.06937 2.08069 2.08993 2.09965 Alpha virt. eigenvalues -- 2.10182 2.11113 2.11727 2.12884 2.14045 Alpha virt. eigenvalues -- 2.14928 2.15826 2.16826 2.18607 2.19662 Alpha virt. eigenvalues -- 2.20396 2.21129 2.21623 2.22342 2.24089 Alpha virt. eigenvalues -- 2.25707 2.27676 2.28090 2.29288 2.31579 Alpha virt. eigenvalues -- 2.32902 2.34880 2.35352 2.38046 2.39110 Alpha virt. eigenvalues -- 2.39511 2.40875 2.42019 2.44033 2.45379 Alpha virt. eigenvalues -- 2.45894 2.46127 2.46918 2.47532 2.49086 Alpha virt. eigenvalues -- 2.50040 2.50925 2.53098 2.54097 2.55921 Alpha virt. eigenvalues -- 2.57302 2.58935 2.59996 2.60847 2.62155 Alpha virt. eigenvalues -- 2.63184 2.63242 2.66313 2.67311 2.67856 Alpha virt. eigenvalues -- 2.68500 2.69714 2.70849 2.71826 2.73008 Alpha virt. eigenvalues -- 2.73341 2.73930 2.74663 2.75045 2.76829 Alpha virt. eigenvalues -- 2.77275 2.77893 2.78695 2.79420 2.80275 Alpha virt. eigenvalues -- 2.82817 2.83187 2.84454 2.84782 2.86428 Alpha virt. eigenvalues -- 2.87853 2.89641 2.90014 2.90544 2.91844 Alpha virt. eigenvalues -- 2.92410 2.93976 2.95357 2.96163 2.97646 Alpha virt. eigenvalues -- 2.97984 2.99730 3.00717 3.00910 3.01810 Alpha virt. eigenvalues -- 3.02543 3.03180 3.04135 3.06316 3.06672 Alpha virt. eigenvalues -- 3.07903 3.08413 3.08614 3.09297 3.11249 Alpha virt. eigenvalues -- 3.12253 3.14532 3.15272 3.16864 3.17612 Alpha virt. eigenvalues -- 3.17758 3.18983 3.19487 3.20906 3.21189 Alpha virt. eigenvalues -- 3.21435 3.22785 3.23084 3.24499 3.25660 Alpha virt. eigenvalues -- 3.26372 3.26828 3.29371 3.30541 3.31250 Alpha virt. eigenvalues -- 3.32147 3.33149 3.34524 3.35392 3.36403 Alpha virt. eigenvalues -- 3.37790 3.38322 3.41415 3.42370 3.43009 Alpha virt. eigenvalues -- 3.45107 3.46195 3.46770 3.47981 3.48462 Alpha virt. eigenvalues -- 3.49148 3.49983 3.50808 3.51583 3.52503 Alpha virt. eigenvalues -- 3.54106 3.54943 3.55325 3.57790 3.58125 Alpha virt. eigenvalues -- 3.58374 3.60372 3.61686 3.62883 3.63509 Alpha virt. eigenvalues -- 3.65531 3.66456 3.68082 3.68756 3.70285 Alpha virt. eigenvalues -- 3.70915 3.71806 3.73313 3.74461 3.76425 Alpha virt. eigenvalues -- 3.77824 3.78670 3.79505 3.80921 3.83220 Alpha virt. eigenvalues -- 3.85036 3.86094 3.87840 3.88414 3.88979 Alpha virt. eigenvalues -- 3.90509 3.91498 3.92330 3.92900 3.94754 Alpha virt. eigenvalues -- 3.95351 3.96134 3.96431 3.96972 3.97697 Alpha virt. eigenvalues -- 3.98329 3.98831 4.00192 4.01715 4.02601 Alpha virt. eigenvalues -- 4.04493 4.09348 4.10197 4.12024 4.14901 Alpha virt. eigenvalues -- 4.16021 4.16929 4.17128 4.20044 4.21030 Alpha virt. eigenvalues -- 4.24292 4.24909 4.27681 4.27963 4.31388 Alpha virt. eigenvalues -- 4.33385 4.34118 4.34823 4.35987 4.37689 Alpha virt. eigenvalues -- 4.40104 4.41253 4.42673 4.43477 4.44039 Alpha virt. eigenvalues -- 4.45242 4.45885 4.48050 4.48627 4.49222 Alpha virt. eigenvalues -- 4.50458 4.51283 4.51887 4.53992 4.54739 Alpha virt. eigenvalues -- 4.55837 4.56493 4.57809 4.58450 4.59004 Alpha virt. eigenvalues -- 4.61807 4.64447 4.66294 4.67194 4.68337 Alpha virt. eigenvalues -- 4.69716 4.70494 4.72704 4.73656 4.77759 Alpha virt. eigenvalues -- 4.80702 4.81420 4.82687 4.83768 4.86746 Alpha virt. eigenvalues -- 4.87071 4.88520 4.89295 4.91029 4.91841 Alpha virt. eigenvalues -- 4.93202 4.93590 4.95169 4.96228 4.97430 Alpha virt. eigenvalues -- 4.98791 5.00587 5.02028 5.04814 5.05994 Alpha virt. eigenvalues -- 5.06332 5.10337 5.12365 5.12978 5.13323 Alpha virt. eigenvalues -- 5.14343 5.14760 5.16092 5.16932 5.17525 Alpha virt. eigenvalues -- 5.19382 5.22193 5.23750 5.25022 5.25714 Alpha virt. eigenvalues -- 5.26175 5.26796 5.27707 5.28678 5.30297 Alpha virt. eigenvalues -- 5.31965 5.32987 5.33283 5.33880 5.35288 Alpha virt. eigenvalues -- 5.36606 5.39499 5.41724 5.45637 5.48617 Alpha virt. eigenvalues -- 5.49042 5.50775 5.52497 5.53466 5.61347 Alpha virt. eigenvalues -- 5.62730 5.70313 5.72898 5.74354 5.75690 Alpha virt. eigenvalues -- 5.77381 5.83561 5.85089 5.86458 5.91302 Alpha virt. eigenvalues -- 5.95756 5.97203 5.98073 5.98890 5.99262 Alpha virt. eigenvalues -- 6.00945 6.05279 6.06563 6.08000 6.09474 Alpha virt. eigenvalues -- 6.10377 6.13059 6.13161 6.14299 6.15775 Alpha virt. eigenvalues -- 6.17095 6.17284 6.17929 6.18437 6.19484 Alpha virt. eigenvalues -- 6.20468 6.21241 6.22473 6.23112 6.24829 Alpha virt. eigenvalues -- 6.28255 6.29015 6.30137 6.32259 6.32439 Alpha virt. eigenvalues -- 6.33399 6.40409 6.46012 6.47596 6.52865 Alpha virt. eigenvalues -- 6.56907 6.59417 6.63429 6.64347 6.65567 Alpha virt. eigenvalues -- 6.66989 6.67824 6.69160 6.70320 6.73531 Alpha virt. eigenvalues -- 6.74412 6.75215 6.78710 6.80154 6.82847 Alpha virt. eigenvalues -- 6.83725 6.88009 6.90931 6.92977 6.94713 Alpha virt. eigenvalues -- 6.95352 6.97860 7.00070 7.00571 7.02126 Alpha virt. eigenvalues -- 7.03560 7.06680 7.07371 7.07981 7.09610 Alpha virt. eigenvalues -- 7.12958 7.14769 7.16462 7.17958 7.18932 Alpha virt. eigenvalues -- 7.20155 7.20597 7.23967 7.26658 7.28973 Alpha virt. eigenvalues -- 7.38251 7.61962 9.10387 9.15710 9.18734 Alpha virt. eigenvalues -- 9.21801 9.23901 9.31375 9.31685 9.33712 Alpha virt. eigenvalues -- 9.41181 9.49937 9.56827 9.61050 9.77429 Alpha virt. eigenvalues -- 9.81333 10.06723 18.84855 19.02682 19.52048 Alpha virt. eigenvalues -- 19.61043 21.92099 22.76699 23.62001 23.63714 Alpha virt. eigenvalues -- 23.92149 23.98481 24.43946 24.52686 24.60502 Alpha virt. eigenvalues -- 24.74286 24.83329 43.92534 45.68371 45.92083 Alpha virt. eigenvalues -- 47.17424 68.63584 512.47797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Re 13.300005 0.248232 -0.091144 -0.090943 0.161795 0.489430 2 S 0.248232 16.018414 0.154742 -0.012254 -0.017738 -0.013989 3 S -0.091144 0.154742 16.149821 -0.037604 0.008016 -0.000138 4 S -0.090943 -0.012254 -0.037604 15.384583 0.182775 0.000171 5 S 0.161795 -0.017738 0.008016 0.182775 16.228004 -0.010117 6 O 0.489430 -0.013989 -0.000138 0.000171 -0.010117 7.932749 7 C 0.200521 -0.096008 -0.004536 0.000651 0.047441 0.011455 8 C -0.077968 0.039198 0.001701 0.003088 0.022613 -0.049183 9 C 0.107382 -0.012026 -0.000526 -0.002456 -0.054611 0.077161 10 C 0.167242 -0.026896 0.000732 0.001294 0.065426 -0.034718 11 C -0.425094 0.066867 0.006985 0.006254 -0.114145 0.001165 12 C 0.010405 -0.011019 0.000765 0.014788 -0.009637 0.000519 13 C 0.016303 0.001723 0.000032 0.000622 -0.043314 -0.002609 14 C 0.026513 -0.000084 -0.000034 -0.000014 0.000712 -0.017761 15 C 0.031478 -0.005377 0.000007 -0.000009 0.000933 -0.006172 16 C -0.021928 -0.019388 0.001247 -0.000181 -0.001735 -0.000035 17 H -0.010859 0.000074 -0.000003 -0.001367 0.007130 0.000002 18 H 0.020665 0.004474 -0.000518 -0.005778 -0.001797 0.000028 19 H 0.003201 0.000161 0.000007 0.000216 0.002050 -0.000012 20 H -0.007986 0.000028 -0.000015 -0.000520 0.025143 0.000065 21 H 0.002507 -0.000006 0.000001 0.000011 0.001045 0.000024 22 H -0.016170 0.000026 -0.000002 0.000108 0.001162 -0.000133 23 H -0.003772 0.000178 -0.000003 -0.000002 -0.000134 0.012719 24 H -0.005713 0.000006 0.000001 0.000001 -0.000117 -0.000436 25 H 0.000844 -0.000035 0.000000 0.000000 -0.000039 0.001058 26 H -0.005052 0.003498 -0.000005 0.000005 0.000073 -0.000219 27 H -0.010278 -0.000544 -0.000000 0.000000 -0.000027 0.001931 28 H 0.000257 0.000148 0.000007 0.000001 -0.000026 0.000299 29 H -0.002373 0.001884 -0.000046 -0.000144 -0.000121 0.000000 30 H -0.003895 0.013206 -0.000951 0.000077 0.000060 0.000127 31 H 0.006115 0.002514 -0.000040 0.000002 0.000009 -0.000010 32 S 0.069175 -0.053911 0.026869 0.525535 -0.102500 -0.000005 7 8 9 10 11 12 1 Re 0.200521 -0.077968 0.107382 0.167242 -0.425094 0.010405 2 S -0.096008 0.039198 -0.012026 -0.026896 0.066867 -0.011019 3 S -0.004536 0.001701 -0.000526 0.000732 0.006985 0.000765 4 S 0.000651 0.003088 -0.002456 0.001294 0.006254 0.014788 5 S 0.047441 0.022613 -0.054611 0.065426 -0.114145 -0.009637 6 O 0.011455 -0.049183 0.077161 -0.034718 0.001165 0.000519 7 C 8.251185 -1.320232 0.279131 0.707490 -2.040489 0.408630 8 C -1.320232 7.679262 -1.336853 0.415075 0.532041 -0.226772 9 C 0.279131 -1.336853 8.023793 -1.453353 0.714442 0.031041 10 C 0.707490 0.415075 -1.453353 8.007381 -2.079145 0.059052 11 C -2.040489 0.532041 0.714442 -2.079145 9.390845 -0.204235 12 C 0.408630 -0.226772 0.031041 0.059052 -0.204235 4.712966 13 C -0.250893 0.383254 -0.228870 0.035740 0.072125 -0.017505 14 C 0.025418 -0.187492 0.327387 -0.075602 0.037191 -0.001725 15 C 0.081999 0.040711 -0.280933 0.486374 -0.281213 -0.000484 16 C -0.333594 0.039079 0.068159 -0.229143 0.535978 -0.014079 17 H -0.057248 -0.022842 0.011991 -0.009961 0.043327 0.401855 18 H -0.045256 0.043708 -0.007507 0.015429 -0.070414 0.400692 19 H -0.068807 0.006258 -0.003412 0.000973 0.000663 0.453345 20 H -0.016586 -0.034525 0.039531 -0.010600 0.008942 -0.007979 21 H -0.003358 -0.082066 -0.008436 0.000499 0.002328 -0.001252 22 H 0.028217 -0.021122 -0.024741 0.004746 -0.003927 0.000769 23 H -0.006537 0.016440 -0.027395 -0.024333 0.012825 0.000025 24 H 0.004358 -0.011079 -0.043610 0.023927 -0.003937 0.000051 25 H -0.000827 0.005041 -0.057693 -0.008918 0.001216 0.000040 26 H 0.012857 -0.008911 0.032537 -0.023404 -0.028430 0.000235 27 H -0.008485 0.006275 -0.008177 -0.034064 0.037656 0.000018 28 H -0.003074 0.004352 -0.008912 -0.083207 0.007496 -0.000061 29 H -0.023018 0.005613 -0.005531 0.033657 -0.052150 -0.002036 30 H 0.045317 -0.010517 0.009430 -0.019158 -0.044918 0.001074 31 H 0.001625 0.000235 -0.001424 0.001849 -0.070623 0.000046 32 S 0.001855 -0.000612 0.000508 -0.000262 -0.008227 -0.006253 13 14 15 16 17 18 1 Re 0.016303 0.026513 0.031478 -0.021928 -0.010859 0.020665 2 S 0.001723 -0.000084 -0.005377 -0.019388 0.000074 0.004474 3 S 0.000032 -0.000034 0.000007 0.001247 -0.000003 -0.000518 4 S 0.000622 -0.000014 -0.000009 -0.000181 -0.001367 -0.005778 5 S -0.043314 0.000712 0.000933 -0.001735 0.007130 -0.001797 6 O -0.002609 -0.017761 -0.006172 -0.000035 0.000002 0.000028 7 C -0.250893 0.025418 0.081999 -0.333594 -0.057248 -0.045256 8 C 0.383254 -0.187492 0.040711 0.039079 -0.022842 0.043708 9 C -0.228870 0.327387 -0.280933 0.068159 0.011991 -0.007507 10 C 0.035740 -0.075602 0.486374 -0.229143 -0.009961 0.015429 11 C 0.072125 0.037191 -0.281213 0.535978 0.043327 -0.070414 12 C -0.017505 -0.001725 -0.000484 -0.014079 0.401855 0.400692 13 C 4.856057 -0.014724 -0.001268 -0.001386 -0.009371 0.000899 14 C -0.014724 4.648851 -0.009746 -0.000643 0.000154 0.000012 15 C -0.001268 -0.009746 4.704109 -0.034734 -0.000032 0.000282 16 C -0.001386 -0.000643 -0.034734 4.733775 0.000636 -0.005920 17 H -0.009371 0.000154 -0.000032 0.000636 0.641452 -0.010621 18 H 0.000899 0.000012 0.000282 -0.005920 -0.010621 0.725939 19 H -0.000495 -0.000015 0.000018 0.000836 0.009052 -0.011850 20 H 0.358084 0.001513 0.000013 0.000295 0.006826 -0.000171 21 H 0.474289 -0.000462 -0.000046 -0.000059 0.000168 -0.000170 22 H 0.396253 -0.000979 0.000086 0.000039 0.000071 -0.000027 23 H 0.000901 0.402598 -0.007387 0.000242 -0.000007 -0.000007 24 H 0.001695 0.380295 0.000269 0.000000 -0.000015 -0.000000 25 H 0.000360 0.456415 -0.000659 -0.000096 -0.000001 -0.000001 26 H -0.000030 0.000438 0.384851 -0.006246 -0.000002 -0.000042 27 H 0.000114 0.000700 0.371580 0.001399 -0.000000 -0.000002 28 H 0.000019 -0.000809 0.464115 0.001022 0.000002 -0.000005 29 H 0.000123 0.000012 0.000443 0.395465 0.000094 0.002229 30 H -0.000024 0.000252 -0.006825 0.386020 0.000022 0.000042 31 H 0.000017 -0.000128 0.001664 0.454852 -0.000062 0.000193 32 S -0.000217 0.000010 -0.000002 0.000262 0.000006 0.005066 19 20 21 22 23 24 1 Re 0.003201 -0.007986 0.002507 -0.016170 -0.003772 -0.005713 2 S 0.000161 0.000028 -0.000006 0.000026 0.000178 0.000006 3 S 0.000007 -0.000015 0.000001 -0.000002 -0.000003 0.000001 4 S 0.000216 -0.000520 0.000011 0.000108 -0.000002 0.000001 5 S 0.002050 0.025143 0.001045 0.001162 -0.000134 -0.000117 6 O -0.000012 0.000065 0.000024 -0.000133 0.012719 -0.000436 7 C -0.068807 -0.016586 -0.003358 0.028217 -0.006537 0.004358 8 C 0.006258 -0.034525 -0.082066 -0.021122 0.016440 -0.011079 9 C -0.003412 0.039531 -0.008436 -0.024741 -0.027395 -0.043610 10 C 0.000973 -0.010600 0.000499 0.004746 -0.024333 0.023927 11 C 0.000663 0.008942 0.002328 -0.003927 0.012825 -0.003937 12 C 0.453345 -0.007979 -0.001252 0.000769 0.000025 0.000051 13 C -0.000495 0.358084 0.474289 0.396253 0.000901 0.001695 14 C -0.000015 0.001513 -0.000462 -0.000979 0.402598 0.380295 15 C 0.000018 0.000013 -0.000046 0.000086 -0.007387 0.000269 16 C 0.000836 0.000295 -0.000059 0.000039 0.000242 0.000000 17 H 0.009052 0.006826 0.000168 0.000071 -0.000007 -0.000015 18 H -0.011850 -0.000171 -0.000170 -0.000027 -0.000007 -0.000000 19 H 0.580712 0.000317 0.000275 -0.000075 0.000004 0.000002 20 H 0.000317 0.649152 -0.004690 0.002396 0.000082 -0.000447 21 H 0.000275 -0.004690 0.588022 -0.002683 -0.000238 -0.000247 22 H -0.000075 0.002396 -0.002683 0.611945 -0.000206 0.002272 23 H 0.000004 0.000082 -0.000238 -0.000206 0.658802 0.005371 24 H 0.000002 -0.000447 -0.000247 0.002272 0.005371 0.608059 25 H -0.000004 -0.000099 0.000366 -0.000068 -0.012958 0.012810 26 H 0.000000 -0.000001 0.000000 0.000001 0.000014 0.000006 27 H -0.000000 -0.000004 0.000004 -0.000011 0.003605 0.000057 28 H -0.000012 -0.000002 0.000004 0.000011 -0.000332 -0.000039 29 H -0.000734 -0.000023 0.000007 -0.000001 -0.000002 -0.000000 30 H -0.000261 -0.000008 0.000002 -0.000001 -0.000053 -0.000001 31 H 0.000383 -0.000003 -0.000005 -0.000002 0.000012 0.000001 32 S -0.000034 0.000155 -0.000000 -0.000001 -0.000000 -0.000001 25 26 27 28 29 30 1 Re 0.000844 -0.005052 -0.010278 0.000257 -0.002373 -0.003895 2 S -0.000035 0.003498 -0.000544 0.000148 0.001884 0.013206 3 S 0.000000 -0.000005 -0.000000 0.000007 -0.000046 -0.000951 4 S 0.000000 0.000005 0.000000 0.000001 -0.000144 0.000077 5 S -0.000039 0.000073 -0.000027 -0.000026 -0.000121 0.000060 6 O 0.001058 -0.000219 0.001931 0.000299 0.000000 0.000127 7 C -0.000827 0.012857 -0.008485 -0.003074 -0.023018 0.045317 8 C 0.005041 -0.008911 0.006275 0.004352 0.005613 -0.010517 9 C -0.057693 0.032537 -0.008177 -0.008912 -0.005531 0.009430 10 C -0.008918 -0.023404 -0.034064 -0.083207 0.033657 -0.019158 11 C 0.001216 -0.028430 0.037656 0.007496 -0.052150 -0.044918 12 C 0.000040 0.000235 0.000018 -0.000061 -0.002036 0.001074 13 C 0.000360 -0.000030 0.000114 0.000019 0.000123 -0.000024 14 C 0.456415 0.000438 0.000700 -0.000809 0.000012 0.000252 15 C -0.000659 0.384851 0.371580 0.464115 0.000443 -0.006825 16 C -0.000096 -0.006246 0.001399 0.001022 0.395465 0.386020 17 H -0.000001 -0.000002 -0.000000 0.000002 0.000094 0.000022 18 H -0.000001 -0.000042 -0.000002 -0.000005 0.002229 0.000042 19 H -0.000004 0.000000 -0.000000 -0.000012 -0.000734 -0.000261 20 H -0.000099 -0.000001 -0.000004 -0.000002 -0.000023 -0.000008 21 H 0.000366 0.000000 0.000004 0.000004 0.000007 0.000002 22 H -0.000068 0.000001 -0.000011 0.000011 -0.000001 -0.000001 23 H -0.012958 0.000014 0.003605 -0.000332 -0.000002 -0.000053 24 H 0.012810 0.000006 0.000057 -0.000039 -0.000000 -0.000001 25 H 0.588679 -0.000025 -0.001514 0.000645 0.000001 0.000009 26 H -0.000025 0.656007 0.003215 -0.005078 0.000032 0.005311 27 H -0.001514 0.003215 0.637395 0.000759 0.000013 -0.000150 28 H 0.000645 -0.005078 0.000759 0.592493 -0.000131 -0.000069 29 H 0.000001 0.000032 0.000013 -0.000131 0.611716 0.003051 30 H 0.000009 0.005311 -0.000150 -0.000069 0.003051 0.665941 31 H -0.000002 -0.001319 -0.000050 0.000163 0.011236 -0.010482 32 S -0.000000 -0.000003 -0.000002 -0.000001 0.000176 -0.000071 31 32 1 Re 0.006115 0.069175 2 S 0.002514 -0.053911 3 S -0.000040 0.026869 4 S 0.000002 0.525535 5 S 0.000009 -0.102500 6 O -0.000010 -0.000005 7 C 0.001625 0.001855 8 C 0.000235 -0.000612 9 C -0.001424 0.000508 10 C 0.001849 -0.000262 11 C -0.070623 -0.008227 12 C 0.000046 -0.006253 13 C 0.000017 -0.000217 14 C -0.000128 0.000010 15 C 0.001664 -0.000002 16 C 0.454852 0.000262 17 H -0.000062 0.000006 18 H 0.000193 0.005066 19 H 0.000383 -0.000034 20 H -0.000003 0.000155 21 H -0.000005 -0.000000 22 H -0.000002 -0.000001 23 H 0.000012 -0.000000 24 H 0.000001 -0.000001 25 H -0.000002 -0.000000 26 H -0.001319 -0.000003 27 H -0.000050 -0.000002 28 H 0.000163 -0.000001 29 H 0.011236 0.000176 30 H -0.010482 -0.000071 31 H 0.583087 0.000003 32 S 0.000003 15.525762 Mulliken charges: 1 1 Re 0.911108 2 S -0.286100 3 S -0.215366 4 S 0.031089 5 S -0.398328 6 O -0.393365 7 C 0.170801 8 C 0.146232 9 C -0.156027 10 C 0.085874 11 C -0.051399 12 C 0.006719 13 C -0.027903 14 C 0.001746 15 C 0.065955 16 C 0.049863 17 H -0.000470 18 H -0.059571 19 H 0.027239 20 H -0.008882 21 H 0.034166 22 H 0.022046 23 H -0.030450 24 H 0.026461 25 H 0.015453 26 H -0.020312 27 H -0.001413 28 H 0.029965 29 H 0.020561 30 H -0.032558 31 H 0.020144 32 S 0.016720 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Re 0.911108 2 S -0.286100 3 S -0.215366 4 S 0.031089 5 S -0.398328 6 O -0.393365 7 C 0.170801 8 C 0.146232 9 C -0.156027 10 C 0.085874 11 C -0.051399 12 C -0.026083 13 C 0.019427 14 C 0.013211 15 C 0.074196 16 C 0.058010 32 S 0.016720 Electronic spatial extent (au): = 5794.1852 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3924 Y= 2.3404 Z= 5.4930 Tot= 10.2996 Quadrupole moment (field-independent basis, Debye-Ang): XX= -145.2996 YY= -154.1180 ZZ= -155.2534 XY= 3.1865 XZ= -1.8110 YZ= -0.7137 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2574 YY= -2.5610 ZZ= -3.6964 XY= 3.1865 XZ= -1.8110 YZ= -0.7137 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -117.3775 YYY= -7.8636 ZZZ= -22.0350 XYY= -51.2435 XXY= -1.4833 XXZ= -23.0267 XZZ= -31.8099 YZZ= -0.7692 YYZ= -6.0120 XYZ= 12.9978 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4446.7744 YYYY= -1925.7741 ZZZZ= -1307.7146 XXXY= 70.0869 XXXZ= 52.1919 YYYX= 21.4323 YYYZ= 28.9098 ZZZX= 10.1872 ZZZY= 1.5276 XXYY= -1073.2544 XXZZ= -992.3134 YYZZ= -536.4106 XXYZ= -2.3638 YYXZ= 9.4339 ZZXY= 11.7365 N-N= 2.315448433363D+03 E-N=-1.060262151883D+04 KE= 2.479714945472D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39939 LenP2D= 83385. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.017922089 0.000397266 -0.008154997 2 16 0.003826366 0.024457519 0.015119331 3 16 -0.005469973 -0.017039546 0.013132705 4 16 0.088164559 -0.415836785 -0.036205423 5 16 0.007061260 -0.017779287 -0.020796531 6 8 -0.004932627 0.001755344 0.003904072 7 6 0.001816591 -0.013987215 0.005498148 8 6 -0.012069447 0.017110522 0.001544427 9 6 0.011475776 -0.022492302 -0.005049704 10 6 -0.011577529 0.016403967 0.001358390 11 6 0.006548388 -0.005915431 -0.005939964 12 6 -0.089406386 -0.000764206 0.109513009 13 6 -0.059205528 0.127538423 0.020773706 14 6 0.063552625 0.086039222 -0.097276744 15 6 0.109663706 -0.078340886 -0.053223063 16 6 0.018521755 -0.125991248 0.065932505 17 1 0.100023126 -0.107266874 0.017229644 18 1 0.073467996 0.133439032 -0.004870210 19 1 -0.072313032 -0.019790291 -0.128316069 20 1 0.140840404 0.015371075 -0.048843499 21 1 -0.078503529 -0.079739183 -0.100611160 22 1 0.002668070 -0.074463037 0.130503318 23 1 0.000099515 0.065447136 0.138661039 24 1 0.073432345 -0.130908934 0.007698939 25 1 -0.139711647 -0.024338606 -0.041183571 26 1 0.036744162 0.146286946 0.005684381 27 1 -0.028014323 -0.048890331 0.139215089 28 1 -0.122972731 -0.016255698 -0.082982451 29 1 0.116452568 0.026512886 -0.087875690 30 1 -0.008477196 0.109079489 0.102213453 31 1 -0.125844363 0.000838537 -0.080582673 32 16 -0.077938813 0.429122496 0.023929595 ------------------------------------------------------------------- Cartesian Forces: Max 0.429122496 RMS 0.092247650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.417046393 RMS 0.048490311 Search for a local minimum. Step number 1 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00313 0.00765 0.00807 0.00851 0.00852 Eigenvalues --- 0.00901 0.01925 0.01999 0.02057 0.02369 Eigenvalues --- 0.02910 0.02934 0.03875 0.04087 0.04247 Eigenvalues --- 0.04530 0.04693 0.04783 0.05014 0.05107 Eigenvalues --- 0.05831 0.06074 0.06092 0.06100 0.06108 Eigenvalues --- 0.06125 0.06126 0.06128 0.06134 0.06178 Eigenvalues --- 0.06179 0.07661 0.08487 0.09077 0.09234 Eigenvalues --- 0.09670 0.13861 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16812 0.18838 0.21141 Eigenvalues --- 0.21776 0.22287 0.22437 0.22982 0.23258 Eigenvalues --- 0.23410 0.23707 0.24174 0.31049 0.31366 Eigenvalues --- 0.32368 0.32704 0.33059 0.33068 0.33472 Eigenvalues --- 0.34453 0.36589 0.38306 0.51472 0.57446 Eigenvalues --- 0.57518 0.57596 0.57653 0.57660 0.57670 Eigenvalues --- 0.57749 0.57803 0.57844 0.57881 0.57945 Eigenvalues --- 0.57960 0.57981 0.58042 0.58261 1.92060 RFO step: Lambda=-4.24101421D-01 EMin= 3.12765901D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.02132414 RMS(Int)= 0.00013301 Iteration 2 RMS(Cart)= 0.00014536 RMS(Int)= 0.00003965 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27624 0.02654 0.00000 0.01164 0.01163 4.28788 R2 4.26280 0.02566 0.00000 0.01474 0.01470 4.27751 R3 3.21809 0.00428 0.00000 0.00222 0.00222 3.22031 R4 4.52954 -0.00340 0.00000 -0.00342 -0.00342 4.52612 R5 4.37360 -0.00238 0.00000 -0.00196 -0.00196 4.37164 R6 4.41171 0.00140 0.00000 0.00180 0.00180 4.41351 R7 4.40088 0.00200 0.00000 0.00120 0.00120 4.40208 R8 4.54554 -0.00257 0.00000 -0.00297 -0.00297 4.54256 R9 4.01811 -0.00601 0.00000 -0.00760 -0.00762 4.01048 R10 4.02756 0.00879 0.00000 0.01300 0.01308 4.04064 R11 4.01830 0.00096 0.00000 0.00360 0.00356 4.02186 R12 3.02272 0.41705 0.00000 0.08674 0.08677 3.10950 R13 2.76243 0.00072 0.00000 0.00050 0.00050 2.76293 R14 2.65570 0.00745 0.00000 0.00426 0.00425 2.65996 R15 2.82248 0.01265 0.00000 0.00818 0.00818 2.83066 R16 2.73545 -0.00257 0.00000 -0.00212 -0.00212 2.73334 R17 2.81530 0.01237 0.00000 0.00796 0.00796 2.82326 R18 2.65053 0.01954 0.00000 0.01062 0.01062 2.66114 R19 2.82875 0.00870 0.00000 0.00565 0.00565 2.83440 R20 2.70529 0.01018 0.00000 0.00719 0.00719 2.71248 R21 2.83475 0.00845 0.00000 0.00551 0.00551 2.84027 R22 2.82232 0.00938 0.00000 0.00607 0.00607 2.82839 R23 1.79541 0.14766 0.00000 0.07201 0.07201 1.86743 R24 1.79292 0.15237 0.00000 0.07409 0.07409 1.86701 R25 1.79660 0.14862 0.00000 0.07259 0.07259 1.86918 R26 1.79358 0.14984 0.00000 0.07292 0.07292 1.86650 R27 1.79423 0.15047 0.00000 0.07328 0.07328 1.86751 R28 1.79305 0.15025 0.00000 0.07307 0.07307 1.86612 R29 1.79043 0.15332 0.00000 0.07433 0.07433 1.86476 R30 1.79225 0.15028 0.00000 0.07302 0.07302 1.86526 R31 1.79721 0.14767 0.00000 0.07217 0.07217 1.86938 R32 1.79275 0.15093 0.00000 0.07338 0.07338 1.86612 R33 1.79389 0.15017 0.00000 0.07310 0.07310 1.86699 R34 1.79595 0.14923 0.00000 0.07283 0.07283 1.86878 R35 1.79547 0.14826 0.00000 0.07231 0.07231 1.86779 R36 1.79467 0.14967 0.00000 0.07293 0.07293 1.86760 R37 1.79533 0.14944 0.00000 0.07288 0.07288 1.86821 A1 1.62199 0.01720 0.00000 0.00421 0.00414 1.62613 A2 1.87078 -0.00706 0.00000 -0.00264 -0.00260 1.86818 A3 1.82064 0.00419 0.00000 0.00183 0.00180 1.82244 A4 2.44792 0.00417 0.00000 0.00210 0.00206 2.44999 A5 2.37493 -0.00163 0.00000 0.00073 0.00072 2.37564 A6 1.76394 -0.00603 0.00000 -0.00158 -0.00159 1.76235 A7 1.47965 -0.00138 0.00000 -0.00021 -0.00023 1.47942 A8 1.87449 0.00178 0.00000 0.00101 0.00096 1.87544 A9 1.53687 -0.00898 0.00000 -0.00294 -0.00286 1.53402 A10 1.56345 -0.01108 0.00000 -0.00226 -0.00217 1.56128 A11 2.15551 -0.01265 0.00000 -0.00330 -0.00322 2.15228 A12 2.53678 -0.00556 0.00000 0.00001 0.00009 2.53687 A13 2.04161 -0.00455 0.00000 -0.00119 -0.00113 2.04048 A14 2.51067 0.00151 0.00000 0.00058 0.00058 2.51125 A15 1.91636 0.00041 0.00000 -0.00033 -0.00034 1.91603 A16 1.50224 -0.00085 0.00000 -0.00123 -0.00123 1.50101 A17 1.71976 -0.00165 0.00000 -0.00192 -0.00192 1.71783 A18 2.32824 0.00085 0.00000 -0.00004 -0.00005 2.32819 A19 1.02432 0.00223 0.00000 0.00174 0.00174 1.02605 A20 1.01033 0.00452 0.00000 0.00318 0.00318 1.01352 A21 1.04128 0.00349 0.00000 0.00170 0.00170 1.04298 A22 1.03347 0.00206 0.00000 0.00106 0.00106 1.03452 A23 1.01883 0.00393 0.00000 0.00242 0.00242 1.02125 A24 2.09986 0.02256 0.00000 -0.00042 -0.00051 2.09935 A25 1.56874 0.00733 0.00000 0.00331 0.00305 1.57178 A26 1.98649 -0.01599 0.00000 0.00442 0.00423 1.99072 A27 2.18094 0.01556 0.00000 0.00012 -0.00007 2.18087 A28 2.20291 -0.00076 0.00000 -0.00141 -0.00141 2.20150 A29 1.90085 -0.00069 0.00000 -0.00140 -0.00140 1.89944 A30 2.16176 0.00191 0.00000 0.00211 0.00212 2.16388 A31 2.21923 -0.00114 0.00000 -0.00064 -0.00064 2.21859 A32 2.20285 0.00043 0.00000 -0.00015 -0.00015 2.20270 A33 1.84529 0.00548 0.00000 0.00431 0.00431 1.84960 A34 2.18765 -0.00221 0.00000 -0.00120 -0.00120 2.18644 A35 2.23283 -0.00304 0.00000 -0.00283 -0.00283 2.23000 A36 2.10735 0.00160 0.00000 0.00102 0.00102 2.10837 A37 1.88949 -0.00030 0.00000 -0.00044 -0.00045 1.88904 A38 2.19586 0.00096 0.00000 0.00133 0.00134 2.19720 A39 2.19721 -0.00070 0.00000 -0.00094 -0.00095 2.19627 A40 2.15562 0.00136 0.00000 0.00044 0.00044 2.15606 A41 1.90843 -0.00615 0.00000 -0.00371 -0.00370 1.90473 A42 2.22311 0.00294 0.00000 0.00082 0.00082 2.22392 A43 2.14610 0.00336 0.00000 0.00304 0.00304 2.14914 A44 2.22058 0.00005 0.00000 -0.00066 -0.00066 2.21992 A45 1.87618 0.00165 0.00000 0.00126 0.00126 1.87744 A46 2.20907 0.00087 0.00000 0.00067 0.00067 2.20975 A47 2.19434 -0.00237 0.00000 -0.00179 -0.00179 2.19255 A48 1.90938 0.00213 0.00000 0.00180 0.00180 1.91118 A49 1.91225 0.00345 0.00000 0.00289 0.00289 1.91514 A50 1.91131 -0.00153 0.00000 -0.00130 -0.00130 1.91001 A51 1.91034 -0.00242 0.00000 -0.00197 -0.00197 1.90836 A52 1.90983 -0.00042 0.00000 -0.00037 -0.00037 1.90946 A53 1.91069 -0.00122 0.00000 -0.00105 -0.00105 1.90964 A54 1.90786 0.00163 0.00000 0.00135 0.00134 1.90921 A55 1.90846 0.00043 0.00000 0.00036 0.00036 1.90882 A56 1.90796 0.00305 0.00000 0.00257 0.00257 1.91053 A57 1.91313 -0.00128 0.00000 -0.00110 -0.00111 1.91203 A58 1.91408 -0.00231 0.00000 -0.00193 -0.00193 1.91215 A59 1.91229 -0.00150 0.00000 -0.00122 -0.00122 1.91107 A60 1.91001 0.00246 0.00000 0.00205 0.00205 1.91206 A61 1.90785 0.00199 0.00000 0.00169 0.00169 1.90953 A62 1.90771 -0.00089 0.00000 -0.00077 -0.00077 1.90694 A63 1.91578 -0.00184 0.00000 -0.00148 -0.00148 1.91430 A64 1.91264 -0.00121 0.00000 -0.00107 -0.00107 1.91157 A65 1.90979 -0.00050 0.00000 -0.00041 -0.00041 1.90938 A66 1.90981 0.00169 0.00000 0.00142 0.00142 1.91123 A67 1.90877 0.00315 0.00000 0.00267 0.00267 1.91144 A68 1.90781 -0.00116 0.00000 -0.00101 -0.00101 1.90680 A69 1.91388 -0.00179 0.00000 -0.00141 -0.00141 1.91247 A70 1.91302 -0.00083 0.00000 -0.00077 -0.00077 1.91224 A71 1.91050 -0.00105 0.00000 -0.00089 -0.00088 1.90961 A72 1.90998 0.00148 0.00000 0.00127 0.00127 1.91124 A73 1.90918 0.00464 0.00000 0.00389 0.00389 1.91307 A74 1.90974 -0.00232 0.00000 -0.00199 -0.00199 1.90776 A75 1.91222 -0.00231 0.00000 -0.00183 -0.00184 1.91038 A76 1.91160 0.00016 0.00000 0.00010 0.00010 1.91170 A77 1.91108 -0.00164 0.00000 -0.00143 -0.00143 1.90965 A78 2.12654 -0.06569 0.00000 -0.03472 -0.03468 2.09186 D1 -0.65962 0.00082 0.00000 0.00573 0.00587 -0.65375 D2 1.24672 0.00750 0.00000 0.00783 0.00789 1.25461 D3 -2.20844 0.00553 0.00000 0.00761 0.00768 -2.20076 D4 -2.28055 -0.00302 0.00000 0.00396 0.00404 -2.27651 D5 3.03704 -0.00270 0.00000 0.00334 0.00344 3.04048 D6 3.03808 0.00163 0.00000 0.00447 0.00455 3.04263 D7 -2.69877 0.00672 0.00000 0.00726 0.00732 -2.69145 D8 -0.32095 -0.00886 0.00000 -0.00132 -0.00123 -0.32218 D9 -2.22396 -0.00766 0.00000 -0.00016 -0.00008 -2.22404 D10 1.49838 -0.00543 0.00000 0.00029 0.00035 1.49872 D11 2.12800 -0.00460 0.00000 0.00083 0.00089 2.12888 D12 2.36679 -0.00283 0.00000 0.00199 0.00207 2.36886 D13 1.67465 0.00345 0.00000 0.00246 0.00249 1.67714 D14 1.17358 -0.00175 0.00000 0.00056 0.00059 1.17417 D15 1.17400 0.00638 0.00000 0.00085 0.00083 1.17483 D16 -0.44099 -0.00900 0.00000 -0.00271 -0.00268 -0.44366 D17 -2.49066 0.00044 0.00000 -0.00046 -0.00046 -2.49112 D18 -2.74204 0.00130 0.00000 0.00016 0.00015 -2.74189 D19 2.81860 -0.00247 0.00000 -0.00150 -0.00151 2.81710 D20 2.26756 0.01074 0.00000 0.00381 0.00380 2.27136 D21 0.62550 -0.00316 0.00000 -0.00022 -0.00024 0.62527 D22 -1.26596 -0.00093 0.00000 -0.00041 -0.00040 -1.26636 D23 -2.80881 0.00001 0.00000 0.00109 0.00110 -2.80771 D24 2.75775 -0.00168 0.00000 -0.00049 -0.00049 2.75727 D25 -2.12288 0.00921 0.00000 0.00370 0.00367 -2.11921 D26 1.70177 -0.00294 0.00000 -0.00139 -0.00141 1.70035 D27 -0.18844 -0.00266 0.00000 -0.00129 -0.00128 -0.18972 D28 2.80554 -0.00187 0.00000 -0.00083 -0.00082 2.80472 D29 -2.77727 -0.00070 0.00000 -0.00007 -0.00006 -2.77732 D30 -0.97941 0.00742 0.00000 0.00181 0.00177 -0.97764 D31 -2.93422 -0.01146 0.00000 -0.00373 -0.00369 -2.93791 D32 0.93174 -0.00177 0.00000 -0.00181 -0.00180 0.92994 D33 -2.72580 -0.00158 0.00000 -0.00159 -0.00159 -2.72739 D34 2.81673 -0.00047 0.00000 -0.00116 -0.00116 2.81557 D35 0.03916 0.00890 0.00000 0.00250 0.00247 0.04162 D36 -1.54277 -0.01014 0.00000 -0.00223 -0.00217 -1.54494 D37 1.93775 -0.00209 0.00000 -0.00139 -0.00139 1.93636 D38 -2.79537 -0.00003 0.00000 -0.00085 -0.00085 -2.79622 D39 2.74287 0.00200 0.00000 0.00055 0.00054 2.74341 D40 1.34781 0.03242 0.00000 0.01446 0.01463 1.36244 D41 -1.28381 0.00154 0.00000 -0.01972 -0.01967 -1.30348 D42 0.43304 -0.03574 0.00000 -0.02377 -0.02376 0.40928 D43 0.53052 0.02764 0.00000 0.02578 0.02565 0.55617 D44 0.06768 -0.00026 0.00000 -0.00069 -0.00069 0.06699 D45 3.02255 0.00076 0.00000 0.00058 0.00058 3.02312 D46 -3.02167 -0.00174 0.00000 -0.00203 -0.00204 -3.02371 D47 -0.06680 -0.00072 0.00000 -0.00077 -0.00077 -0.06757 D48 -0.01983 0.00092 0.00000 0.00107 0.00107 -0.01876 D49 -3.07428 -0.00073 0.00000 -0.00058 -0.00058 -3.07487 D50 3.06733 0.00257 0.00000 0.00257 0.00257 3.06990 D51 0.01287 0.00093 0.00000 0.00092 0.00092 0.01380 D52 1.16892 0.00135 0.00000 0.00127 0.00127 1.17020 D53 -0.92533 0.00090 0.00000 0.00082 0.00082 -0.92452 D54 -3.02121 0.00121 0.00000 0.00113 0.00113 -3.02008 D55 -0.35527 0.00041 0.00000 0.00033 0.00034 -0.35493 D56 -2.44952 -0.00005 0.00000 -0.00012 -0.00012 -2.44964 D57 1.73779 0.00026 0.00000 0.00019 0.00019 1.73798 D58 2.84835 -0.00139 0.00000 -0.00126 -0.00126 2.84709 D59 0.75409 -0.00184 0.00000 -0.00172 -0.00172 0.75237 D60 -1.34178 -0.00153 0.00000 -0.00141 -0.00141 -1.34319 D61 -0.09048 -0.00019 0.00000 0.00021 0.00021 -0.09027 D62 3.08733 0.00127 0.00000 0.00163 0.00163 3.08896 D63 -3.03889 -0.00141 0.00000 -0.00137 -0.00137 -3.04026 D64 0.13892 0.00006 0.00000 0.00005 0.00005 0.13898 D65 -1.07894 0.00107 0.00000 0.00091 0.00091 -1.07803 D66 3.10981 0.00139 0.00000 0.00123 0.00122 3.11103 D67 1.01635 0.00110 0.00000 0.00094 0.00094 1.01728 D68 0.61894 -0.00141 0.00000 -0.00137 -0.00137 0.61757 D69 -1.47550 -0.00109 0.00000 -0.00105 -0.00105 -1.47655 D70 2.71422 -0.00138 0.00000 -0.00134 -0.00134 2.71288 D71 -2.75118 0.00076 0.00000 0.00098 0.00098 -2.75020 D72 1.43756 0.00107 0.00000 0.00130 0.00130 1.43886 D73 -0.65590 0.00079 0.00000 0.00101 0.00101 -0.65489 D74 0.08131 0.00029 0.00000 0.00009 0.00009 0.08139 D75 3.11160 0.00193 0.00000 0.00181 0.00181 3.11341 D76 -3.09654 -0.00113 0.00000 -0.00127 -0.00127 -3.09781 D77 -0.06625 0.00051 0.00000 0.00045 0.00045 -0.06580 D78 0.62654 -0.00021 0.00000 -0.00003 -0.00003 0.62651 D79 -1.47207 -0.00069 0.00000 -0.00050 -0.00051 -1.47258 D80 2.72122 -0.00074 0.00000 -0.00056 -0.00056 2.72066 D81 2.16177 0.00003 0.00000 0.00000 0.00001 2.16178 D82 0.06316 -0.00045 0.00000 -0.00047 -0.00047 0.06269 D83 -2.02673 -0.00050 0.00000 -0.00053 -0.00053 -2.02725 D84 -0.93736 0.00173 0.00000 0.00164 0.00165 -0.93571 D85 -3.03597 0.00125 0.00000 0.00117 0.00117 -3.03480 D86 1.15733 0.00120 0.00000 0.00111 0.00111 1.15844 D87 -0.03817 -0.00063 0.00000 -0.00066 -0.00066 -0.03882 D88 3.01723 0.00120 0.00000 0.00113 0.00113 3.01835 D89 -3.07437 -0.00219 0.00000 -0.00214 -0.00214 -3.07651 D90 -0.01897 -0.00036 0.00000 -0.00036 -0.00036 -0.01933 D91 1.00774 0.00022 0.00000 0.00019 0.00019 1.00793 D92 -1.08899 -0.00055 0.00000 -0.00059 -0.00059 -1.08958 D93 3.10282 -0.00048 0.00000 -0.00051 -0.00051 3.10231 D94 2.63602 -0.00015 0.00000 -0.00026 -0.00026 2.63576 D95 0.53929 -0.00092 0.00000 -0.00104 -0.00104 0.53825 D96 -1.55209 -0.00084 0.00000 -0.00096 -0.00096 -1.55305 D97 -0.63081 0.00115 0.00000 0.00127 0.00127 -0.62954 D98 -2.72754 0.00038 0.00000 0.00049 0.00049 -2.72705 D99 1.46427 0.00046 0.00000 0.00057 0.00057 1.46484 D100 1.39290 0.00004 0.00000 -0.00003 -0.00002 1.39288 D101 -0.70214 -0.00086 0.00000 -0.00094 -0.00094 -0.70308 D102 -2.79565 -0.00027 0.00000 -0.00035 -0.00034 -2.79599 D103 -0.27554 0.00128 0.00000 0.00124 0.00124 -0.27430 D104 -2.37059 0.00038 0.00000 0.00033 0.00033 -2.37026 D105 1.81909 0.00096 0.00000 0.00092 0.00092 1.82001 D106 2.96847 -0.00089 0.00000 -0.00087 -0.00087 2.96759 D107 0.87342 -0.00179 0.00000 -0.00178 -0.00178 0.87164 D108 -1.22009 -0.00120 0.00000 -0.00119 -0.00119 -1.22128 Item Value Threshold Converged? Maximum Force 0.417046 0.000450 NO RMS Force 0.048490 0.000300 NO Maximum Displacement 0.077870 0.001800 NO RMS Displacement 0.021335 0.001200 NO Predicted change in Energy=-1.760250D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.118095 -2.108385 10.842739 2 16 0 1.613100 0.105978 10.854389 3 16 0 3.433890 0.791138 11.702479 4 16 0 4.772708 -1.423752 9.681513 5 16 0 3.262808 -2.714014 10.446360 6 8 0 0.751597 -2.546572 12.448255 7 6 0 0.647295 -2.602164 8.546846 8 6 0 0.405573 -3.767309 9.396369 9 6 0 -0.717747 -3.419659 10.238643 10 6 0 -1.051302 -2.073418 9.994817 11 6 0 -0.232486 -1.571629 8.928012 12 6 0 1.632028 -2.578681 7.418341 13 6 0 1.033370 -5.111073 9.216870 14 6 0 -1.379674 -4.321254 11.237977 15 6 0 -2.171368 -1.283770 10.612011 16 6 0 -0.379729 -0.235061 8.270693 17 1 0 2.292617 -3.303193 7.541794 18 1 0 2.099841 -1.708630 7.401964 19 1 0 1.154741 -2.711516 6.562227 20 1 0 1.959390 -4.999600 8.891866 21 1 0 0.511910 -5.631024 8.557815 22 1 0 1.041611 -5.588546 10.081234 23 1 0 -1.370379 -3.892451 12.126682 24 1 0 -0.893716 -5.179468 11.277870 25 1 0 -2.314698 -4.485725 10.960008 26 1 0 -1.921031 -0.329193 10.647959 27 1 0 -2.344149 -1.615353 11.526496 28 1 0 -2.987196 -1.391731 10.063625 29 1 0 0.397670 -0.068652 7.683434 30 1 0 -0.427856 0.470565 8.960983 31 1 0 -1.208811 -0.225165 7.732285 32 16 0 4.486309 0.174843 9.946189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.269046 0.000000 3 S 3.809107 2.122257 0.000000 4 S 3.895301 3.701194 3.283668 0.000000 5 S 2.263558 3.292473 3.727357 2.128277 0.000000 6 O 1.704116 3.212260 4.346399 5.008485 3.215867 7 C 2.395119 3.686675 5.407183 4.437923 3.234436 8 C 2.313374 4.311183 5.938710 4.964417 3.221134 9 C 2.335527 4.271078 6.091774 5.868487 4.047950 10 C 2.329480 3.547911 5.589162 5.868502 4.384723 11 C 2.403821 3.151426 5.169395 5.063754 3.978380 12 C 3.494539 4.360525 5.740751 4.039763 3.441898 13 C 3.415664 5.498652 6.839360 5.272085 3.496846 14 C 3.360335 5.357633 7.037238 6.976382 4.976196 15 C 3.399087 4.038855 6.075630 7.007540 5.621682 16 C 3.516851 3.280726 5.232010 5.472752 4.913941 17 H 3.701797 4.801820 5.947886 3.776446 3.118478 18 H 3.600356 3.930517 5.150044 3.524446 3.410519 19 H 4.322949 5.154709 6.624597 4.947521 4.419326 20 H 3.587869 5.480724 6.603509 4.617898 3.056019 21 H 4.242325 6.276947 7.724703 6.092473 4.432041 22 H 3.563321 5.775117 7.003699 5.605923 3.651023 23 H 3.320226 5.148525 6.722868 7.057680 5.067407 24 H 3.697062 5.865100 7.386244 6.982988 4.903730 25 H 4.177267 6.043383 7.838546 7.825698 5.874637 26 H 3.527003 3.566801 5.571565 6.851148 5.709658 27 H 3.563388 4.367439 6.261620 7.354612 5.814784 28 H 4.239578 4.902159 6.977184 7.769373 6.399803 29 H 3.828933 3.400401 5.109852 4.996957 4.779196 30 H 3.547105 2.807741 4.746751 5.581529 5.095968 31 H 4.316935 4.221418 6.192736 6.404270 5.792750 32 S 4.166749 3.014117 2.138214 1.645474 3.176888 6 7 8 9 10 6 O 0.000000 7 C 3.903198 0.000000 8 C 3.305137 1.462081 0.000000 9 C 2.793499 2.322459 1.446421 0.000000 10 C 3.081180 2.293779 2.312982 1.408216 0.000000 11 C 3.782994 1.407588 2.333985 2.316991 1.435384 12 C 5.106488 1.497923 2.613355 3.766005 3.754168 13 C 4.134962 2.625378 1.494005 2.640324 3.765422 14 C 3.025985 3.782336 2.624020 1.499897 2.589603 15 C 3.675620 3.734693 3.779732 2.610448 1.503004 16 C 4.906629 2.595037 3.789541 3.758823 2.608290 17 H 5.198132 2.051501 2.686222 4.043371 4.325675 18 H 5.290082 2.054033 3.329618 4.348928 4.097031 19 H 5.902122 2.051383 3.115817 4.186133 4.129948 20 H 4.485979 2.754693 2.046317 3.387785 4.340888 21 H 4.970595 3.031904 2.046440 3.037660 4.143086 22 H 3.865294 3.380579 2.047069 2.797176 4.091928 23 H 2.533294 4.307096 3.259489 2.052840 2.820556 24 H 3.317980 4.059027 2.687450 2.051313 3.364312 25 H 3.921397 4.259642 3.218844 2.051125 2.889115 26 H 3.911620 4.022110 4.335920 3.341618 2.055564 27 H 3.361614 4.335994 4.090149 2.749412 2.056044 28 H 4.582433 4.120109 4.195174 3.048528 2.053563 29 H 5.382273 2.688210 4.076061 4.359185 3.385425 30 H 4.759757 3.281634 4.340938 4.104911 2.815910 31 H 5.610036 3.123902 4.233461 4.089959 2.925732 32 S 5.254951 4.940441 5.700462 6.331522 5.976803 11 12 13 14 15 11 C 0.000000 12 C 2.601859 0.000000 13 C 3.770079 3.163243 0.000000 14 C 3.769937 5.166869 3.245223 0.000000 15 C 2.584179 5.132460 5.183147 3.200770 0.000000 16 C 1.496717 3.204095 5.164068 5.147975 3.129142 17 H 3.360961 0.988199 2.767672 5.308855 5.781995 18 H 2.790581 0.987981 4.000983 5.800676 5.359864 19 H 2.969963 0.989130 3.580465 5.556722 5.431594 20 H 4.068982 2.852944 0.987709 4.136876 5.816310 21 H 4.143653 3.445267 0.988242 3.532260 5.506208 22 H 4.369081 4.061882 0.987509 2.967610 5.397783 23 H 4.112482 5.736629 3.966113 0.986790 3.121062 24 H 4.356095 5.295228 2.822421 0.987055 4.153580 25 H 4.117835 5.635323 3.826114 0.989235 3.223998 26 H 2.711651 5.302344 5.800248 4.071577 0.987510 27 H 3.348604 5.797837 5.381641 2.887102 0.987969 28 H 2.985031 5.453770 5.542152 3.541940 0.988918 29 H 2.050612 2.809654 5.308629 5.820512 4.080812 30 H 2.051783 3.990083 5.775408 5.390009 2.973789 31 H 2.048399 3.702427 5.577048 5.394166 3.215585 32 S 5.133603 4.703066 6.355754 7.502891 6.848032 16 17 18 19 20 16 C 0.000000 17 H 4.133542 0.000000 18 H 3.012369 1.612249 0.000000 19 H 3.377319 1.613814 1.613739 0.000000 20 H 5.343984 2.193519 3.615248 3.363035 0.000000 21 H 5.476667 3.101936 4.386649 3.594318 1.614152 22 H 5.827356 3.638215 4.832400 4.546813 1.613621 23 H 5.406158 5.897962 6.255755 6.223664 4.772544 24 H 5.809859 5.256557 6.002562 5.703003 3.723652 25 H 5.389310 5.857467 6.313485 5.875823 4.775888 26 H 2.834760 6.020612 5.348528 5.641723 6.320936 27 H 4.045294 6.342417 6.063787 6.171529 6.075759 28 H 3.369180 6.155465 5.750028 5.581870 6.233655 29 H 0.988389 3.751419 2.380366 2.969005 5.311640 30 H 0.988294 4.863777 3.683570 4.287690 5.968788 31 H 0.988614 4.665892 3.641011 3.624549 5.846140 32 S 5.162716 4.763417 3.964314 5.557123 5.854210 21 22 23 24 25 21 H 0.000000 22 H 1.613442 0.000000 23 H 4.393457 3.588634 0.000000 24 H 3.094897 2.311877 1.613723 0.000000 25 H 3.882262 3.640504 1.613951 1.612918 0.000000 26 H 6.196557 6.062938 3.897004 4.997732 4.186777 27 H 5.752891 5.416495 2.548259 3.855967 2.925886 28 H 5.699370 5.817633 3.622692 4.494886 3.290677 29 H 5.631835 6.052548 6.122898 6.380289 6.132161 30 H 6.186687 6.334598 5.472285 6.124366 5.667546 31 H 5.732861 6.272784 5.725890 6.100457 5.458347 32 S 7.171577 6.715716 7.456422 7.706276 8.306769 26 27 28 29 30 26 H 0.000000 27 H 1.614020 0.000000 28 H 1.614664 1.613539 0.000000 29 H 3.772620 4.967793 4.344326 0.000000 30 H 2.390622 3.821660 3.351744 1.613809 0.000000 31 H 3.003204 4.197339 3.155738 1.614825 1.613577 32 S 6.465334 7.235836 7.636834 4.679351 5.020667 31 32 31 H 0.000000 32 S 6.123379 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.447271 -0.179868 -0.508850 2 16 0 1.115965 -1.620167 0.285127 3 16 0 3.065657 -1.651847 -0.552534 4 16 0 2.982994 1.569086 0.080900 5 16 0 1.060451 1.478130 -0.827460 6 8 0 -0.914779 -0.747970 -2.045960 7 6 0 -1.207000 1.003784 1.429802 8 6 0 -1.975262 1.384670 0.245580 9 6 0 -2.720939 0.207068 -0.140881 10 6 0 -2.325194 -0.857831 0.691252 11 6 0 -1.413514 -0.365094 1.684417 12 6 0 -0.401947 1.964361 2.250141 13 6 0 -2.136637 2.778861 -0.266513 14 6 0 -3.706868 0.121234 -1.267944 15 6 0 -2.850838 -2.265908 0.684924 16 6 0 -0.881646 -1.147411 2.844270 17 1 0 -0.203245 2.770259 1.713874 18 1 0 0.445422 1.538171 2.526608 19 1 0 -0.917289 2.223216 3.053755 20 1 0 -1.300722 3.282682 -0.114922 21 1 0 -2.880086 3.219911 0.212425 22 1 0 -2.336507 2.753271 -1.233245 23 1 0 -3.438686 -0.598716 -1.887222 24 1 0 -3.730222 0.982477 -1.749600 25 1 0 -4.604686 -0.074947 -0.901855 26 1 0 -2.143925 -2.883135 0.992303 27 1 0 -3.128483 -2.510472 -0.231146 28 1 0 -3.629590 -2.325963 1.291468 29 1 0 -0.156486 -0.637607 3.281486 30 1 0 -0.529150 -2.014138 2.526063 31 1 0 -1.610694 -1.307220 3.492582 32 16 0 3.571621 0.106900 0.553254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4449203 0.2245601 0.2059628 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2306.0617733603 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39890 LenP2D= 83202. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 4.62D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.002978 -0.001789 0.000031 Ang= -0.40 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 21306675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1090 402. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 110. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 2010 946. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.01822 SCF Done: E(RMN15L) = -2533.76312160 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0224 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39890 LenP2D= 83202. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.013615749 0.000446390 -0.006601081 2 16 0.002314614 0.022529971 0.015400089 3 16 -0.003331201 -0.018126859 0.006047775 4 16 0.070735431 -0.325423369 -0.016638694 5 16 0.005722034 -0.013811249 -0.019444397 6 8 -0.004547994 0.002173592 0.002242647 7 6 0.002342862 -0.012494280 0.003960972 8 6 -0.009611925 0.013322660 0.000619515 9 6 0.009054636 -0.019128438 -0.003649326 10 6 -0.009996346 0.014242027 0.001197386 11 6 0.005444815 -0.004765822 -0.005279173 12 6 -0.059617971 0.000851999 0.075072865 13 6 -0.039873397 0.086408966 0.015206875 14 6 0.044103604 0.058718982 -0.065172131 15 6 0.075582314 -0.053755711 -0.034421470 16 6 0.013374140 -0.085082242 0.045658149 17 1 0.066854264 -0.070568326 0.010600013 18 1 0.049452439 0.088158129 -0.003978039 19 1 -0.047515715 -0.012887992 -0.085723864 20 1 0.093445324 0.008947311 -0.031941374 21 1 -0.051420636 -0.053446567 -0.067007339 22 1 0.002154310 -0.050363492 0.085823392 23 1 -0.000782440 0.042461012 0.092154605 24 1 0.047923132 -0.086895005 0.005902306 25 1 -0.093010480 -0.016357777 -0.027001811 26 1 0.023479508 0.097120126 0.004196458 27 1 -0.019529617 -0.031915389 0.092309693 28 1 -0.082034102 -0.010175388 -0.054913123 29 1 0.077043617 0.018497604 -0.058276849 30 1 -0.006262843 0.073278832 0.066654826 31 1 -0.083538926 0.000960638 -0.053622216 32 16 -0.064337702 0.337079664 0.010623322 ------------------------------------------------------------------- Cartesian Forces: Max 0.337079664 RMS 0.066772306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.325312286 RMS 0.034337469 Search for a local minimum. Step number 2 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.74D-01 DEPred=-1.76D-01 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1105D-01 Trust test= 9.87D-01 RLast= 3.04D-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)= 0.04268919 RMS(Int)= 0.00053201 Iteration 2 RMS(Cart)= 0.00057492 RMS(Int)= 0.00023532 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00023531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28788 0.02100 0.02326 0.00000 0.02320 4.31108 R2 4.27751 0.02005 0.02940 0.00000 0.02920 4.30671 R3 3.22031 0.00253 0.00445 0.00000 0.00445 3.22476 R4 4.52612 -0.00336 -0.00684 0.00000 -0.00684 4.51928 R5 4.37164 -0.00222 -0.00391 0.00000 -0.00392 4.36772 R6 4.41351 0.00120 0.00360 0.00000 0.00361 4.41712 R7 4.40208 0.00144 0.00240 0.00000 0.00243 4.40451 R8 4.54256 -0.00259 -0.00594 0.00000 -0.00597 4.53659 R9 4.01048 -0.00738 -0.01525 0.00000 -0.01539 3.99509 R10 4.04064 0.00582 0.02616 0.00000 0.02665 4.06729 R11 4.02186 -0.00099 0.00712 0.00000 0.00692 4.02878 R12 3.10950 0.32531 0.17354 0.00000 0.17370 3.28320 R13 2.76293 0.00065 0.00100 0.00000 0.00102 2.76396 R14 2.65996 0.00584 0.00851 0.00000 0.00848 2.66844 R15 2.83066 0.00914 0.01637 0.00000 0.01637 2.84703 R16 2.73334 -0.00217 -0.00423 0.00000 -0.00423 2.72911 R17 2.82326 0.00916 0.01592 0.00000 0.01592 2.83918 R18 2.66114 0.01544 0.02123 0.00000 0.02121 2.68235 R19 2.83440 0.00595 0.01130 0.00000 0.01130 2.84570 R20 2.71248 0.00814 0.01438 0.00000 0.01440 2.72688 R21 2.84027 0.00549 0.01103 0.00000 0.01103 2.85130 R22 2.82839 0.00659 0.01213 0.00000 0.01213 2.84052 R23 1.86743 0.09775 0.14403 0.00000 0.14403 2.01145 R24 1.86701 0.10111 0.14818 0.00000 0.14818 2.01519 R25 1.86918 0.09886 0.14517 0.00000 0.14517 2.01436 R26 1.86650 0.09913 0.14584 0.00000 0.14584 2.01234 R27 1.86751 0.09994 0.14656 0.00000 0.14656 2.01407 R28 1.86612 0.09949 0.14615 0.00000 0.14615 2.01227 R29 1.86476 0.10145 0.14866 0.00000 0.14866 2.01342 R30 1.86526 0.09938 0.14603 0.00000 0.14603 2.01130 R31 1.86938 0.09821 0.14435 0.00000 0.14435 2.01373 R32 1.86612 0.09999 0.14675 0.00000 0.14675 2.01287 R33 1.86699 0.09958 0.14621 0.00000 0.14621 2.01320 R34 1.86878 0.09923 0.14566 0.00000 0.14566 2.01444 R35 1.86779 0.09833 0.14463 0.00000 0.14463 2.01241 R36 1.86760 0.09918 0.14586 0.00000 0.14586 2.01347 R37 1.86821 0.09927 0.14575 0.00000 0.14575 2.01396 A1 1.62613 0.01336 0.00829 0.00000 0.00789 1.63402 A2 1.86818 -0.00545 -0.00520 0.00000 -0.00497 1.86321 A3 1.82244 0.00314 0.00361 0.00000 0.00343 1.82587 A4 2.44999 0.00317 0.00412 0.00000 0.00392 2.45391 A5 2.37564 -0.00143 0.00143 0.00000 0.00136 2.37701 A6 1.76235 -0.00491 -0.00319 0.00000 -0.00324 1.75911 A7 1.47942 -0.00123 -0.00046 0.00000 -0.00058 1.47884 A8 1.87544 0.00123 0.00192 0.00000 0.00165 1.87709 A9 1.53402 -0.00667 -0.00572 0.00000 -0.00526 1.52876 A10 1.56128 -0.00818 -0.00435 0.00000 -0.00384 1.55744 A11 2.15228 -0.00950 -0.00645 0.00000 -0.00598 2.14630 A12 2.53687 -0.00377 0.00018 0.00000 0.00068 2.53754 A13 2.04048 -0.00314 -0.00226 0.00000 -0.00188 2.03860 A14 2.51125 0.00117 0.00116 0.00000 0.00112 2.51237 A15 1.91603 0.00020 -0.00067 0.00000 -0.00071 1.91532 A16 1.50101 -0.00085 -0.00246 0.00000 -0.00247 1.49853 A17 1.71783 -0.00158 -0.00384 0.00000 -0.00387 1.71396 A18 2.32819 0.00047 -0.00009 0.00000 -0.00011 2.32808 A19 1.02605 0.00191 0.00347 0.00000 0.00346 1.02952 A20 1.01352 0.00377 0.00636 0.00000 0.00637 1.01989 A21 1.04298 0.00279 0.00340 0.00000 0.00339 1.04637 A22 1.03452 0.00164 0.00211 0.00000 0.00210 1.03663 A23 1.02125 0.00313 0.00483 0.00000 0.00481 1.02606 A24 2.09935 0.01399 -0.00102 0.00000 -0.00159 2.09776 A25 1.57178 0.00789 0.00610 0.00000 0.00455 1.57634 A26 1.99072 -0.01279 0.00845 0.00000 0.00732 1.99803 A27 2.18087 0.01273 -0.00014 0.00000 -0.00130 2.17957 A28 2.20150 -0.00091 -0.00281 0.00000 -0.00280 2.19870 A29 1.89944 -0.00081 -0.00281 0.00000 -0.00284 1.89661 A30 2.16388 0.00190 0.00423 0.00000 0.00428 2.16816 A31 2.21859 -0.00102 -0.00129 0.00000 -0.00130 2.21728 A32 2.20270 0.00025 -0.00031 0.00000 -0.00032 2.20238 A33 1.84960 0.00453 0.00863 0.00000 0.00864 1.85824 A34 2.18644 -0.00165 -0.00240 0.00000 -0.00239 2.18405 A35 2.23000 -0.00266 -0.00566 0.00000 -0.00568 2.22432 A36 2.10837 0.00136 0.00204 0.00000 0.00203 2.11040 A37 1.88904 -0.00027 -0.00089 0.00000 -0.00092 1.88812 A38 2.19720 0.00105 0.00268 0.00000 0.00275 2.19996 A39 2.19627 -0.00082 -0.00189 0.00000 -0.00194 2.19433 A40 2.15606 0.00099 0.00088 0.00000 0.00090 2.15696 A41 1.90473 -0.00496 -0.00740 0.00000 -0.00735 1.89738 A42 2.22392 0.00212 0.00163 0.00000 0.00160 2.22553 A43 2.14914 0.00297 0.00608 0.00000 0.00606 2.15520 A44 2.21992 -0.00004 -0.00132 0.00000 -0.00133 2.21860 A45 1.87744 0.00151 0.00252 0.00000 0.00252 1.87997 A46 2.20975 0.00072 0.00134 0.00000 0.00135 2.21110 A47 2.19255 -0.00210 -0.00358 0.00000 -0.00360 2.18895 A48 1.91118 0.00259 0.00359 0.00000 0.00358 1.91476 A49 1.91514 0.00334 0.00577 0.00000 0.00577 1.92090 A50 1.91001 -0.00077 -0.00260 0.00000 -0.00259 1.90742 A51 1.90836 -0.00269 -0.00395 0.00000 -0.00397 1.90440 A52 1.90946 -0.00092 -0.00073 0.00000 -0.00073 1.90874 A53 1.90964 -0.00156 -0.00210 0.00000 -0.00209 1.90755 A54 1.90921 0.00208 0.00269 0.00000 0.00268 1.91189 A55 1.90882 0.00094 0.00071 0.00000 0.00071 1.90953 A56 1.91053 0.00318 0.00514 0.00000 0.00513 1.91565 A57 1.91203 -0.00171 -0.00221 0.00000 -0.00221 1.90982 A58 1.91215 -0.00263 -0.00386 0.00000 -0.00387 1.90828 A59 1.91107 -0.00185 -0.00244 0.00000 -0.00244 1.90862 A60 1.91206 0.00262 0.00411 0.00000 0.00410 1.91616 A61 1.90953 0.00239 0.00338 0.00000 0.00337 1.91290 A62 1.90694 -0.00030 -0.00153 0.00000 -0.00153 1.90541 A63 1.91430 -0.00212 -0.00297 0.00000 -0.00298 1.91132 A64 1.91157 -0.00161 -0.00215 0.00000 -0.00214 1.90942 A65 1.90938 -0.00097 -0.00082 0.00000 -0.00082 1.90856 A66 1.91123 0.00203 0.00284 0.00000 0.00283 1.91405 A67 1.91144 0.00309 0.00534 0.00000 0.00534 1.91678 A68 1.90680 -0.00035 -0.00203 0.00000 -0.00202 1.90477 A69 1.91247 -0.00199 -0.00282 0.00000 -0.00284 1.90963 A70 1.91224 -0.00134 -0.00155 0.00000 -0.00154 1.91070 A71 1.90961 -0.00143 -0.00177 0.00000 -0.00177 1.90785 A72 1.91124 0.00190 0.00254 0.00000 0.00252 1.91377 A73 1.91307 0.00464 0.00778 0.00000 0.00777 1.92084 A74 1.90776 -0.00160 -0.00398 0.00000 -0.00397 1.90379 A75 1.91038 -0.00254 -0.00368 0.00000 -0.00370 1.90668 A76 1.91170 -0.00038 0.00020 0.00000 0.00021 1.91191 A77 1.90965 -0.00203 -0.00286 0.00000 -0.00285 1.90680 A78 2.09186 -0.05505 -0.06936 0.00000 -0.06904 2.02282 D1 -0.65375 0.00281 0.01175 0.00000 0.01256 -0.64119 D2 1.25461 0.00780 0.01578 0.00000 0.01616 1.27077 D3 -2.20076 0.00613 0.01537 0.00000 0.01578 -2.18497 D4 -2.27651 -0.00089 0.00808 0.00000 0.00852 -2.26799 D5 3.04048 -0.00045 0.00688 0.00000 0.00747 3.04795 D6 3.04263 0.00289 0.00909 0.00000 0.00954 3.05218 D7 -2.69145 0.00697 0.01465 0.00000 0.01503 -2.67641 D8 -0.32218 -0.00602 -0.00247 0.00000 -0.00191 -0.32409 D9 -2.22404 -0.00513 -0.00017 0.00000 0.00030 -2.22374 D10 1.49872 -0.00351 0.00070 0.00000 0.00107 1.49979 D11 2.12888 -0.00276 0.00177 0.00000 0.00215 2.13104 D12 2.36886 -0.00117 0.00414 0.00000 0.00463 2.37349 D13 1.67714 0.00352 0.00499 0.00000 0.00520 1.68235 D14 1.17417 -0.00071 0.00118 0.00000 0.00138 1.17555 D15 1.17483 0.00473 0.00166 0.00000 0.00154 1.17638 D16 -0.44366 -0.00728 -0.00536 0.00000 -0.00516 -0.44883 D17 -2.49112 -0.00015 -0.00091 0.00000 -0.00090 -2.49202 D18 -2.74189 0.00065 0.00030 0.00000 0.00026 -2.74163 D19 2.81710 -0.00224 -0.00301 0.00000 -0.00302 2.81408 D20 2.27136 0.00888 0.00760 0.00000 0.00754 2.27890 D21 0.62527 -0.00245 -0.00047 0.00000 -0.00054 0.62473 D22 -1.26636 -0.00071 -0.00081 0.00000 -0.00078 -1.26714 D23 -2.80771 0.00028 0.00219 0.00000 0.00223 -2.80549 D24 2.75727 -0.00113 -0.00097 0.00000 -0.00094 2.75633 D25 -2.11921 0.00747 0.00733 0.00000 0.00713 -2.11208 D26 1.70035 -0.00240 -0.00283 0.00000 -0.00297 1.69739 D27 -0.18972 -0.00195 -0.00256 0.00000 -0.00246 -0.19218 D28 2.80472 -0.00126 -0.00164 0.00000 -0.00158 2.80313 D29 -2.77732 -0.00029 -0.00012 0.00000 -0.00005 -2.77737 D30 -0.97764 0.00554 0.00354 0.00000 0.00331 -0.97432 D31 -2.93791 -0.00920 -0.00738 0.00000 -0.00717 -2.94509 D32 0.92994 -0.00166 -0.00360 0.00000 -0.00356 0.92638 D33 -2.72739 -0.00142 -0.00318 0.00000 -0.00318 -2.73057 D34 2.81557 -0.00063 -0.00231 0.00000 -0.00232 2.81324 D35 0.04162 0.00687 0.00493 0.00000 0.00473 0.04635 D36 -1.54494 -0.00779 -0.00435 0.00000 -0.00400 -1.54894 D37 1.93636 -0.00182 -0.00278 0.00000 -0.00277 1.93359 D38 -2.79622 -0.00024 -0.00171 0.00000 -0.00175 -2.79798 D39 2.74341 0.00139 0.00107 0.00000 0.00102 2.74442 D40 1.36244 0.02753 0.02926 0.00000 0.03021 1.39265 D41 -1.30348 -0.00242 -0.03933 0.00000 -0.03900 -1.34248 D42 0.40928 -0.02950 -0.04752 0.00000 -0.04738 0.36190 D43 0.55617 0.02294 0.05130 0.00000 0.05051 0.60667 D44 0.06699 -0.00040 -0.00138 0.00000 -0.00140 0.06559 D45 3.02312 0.00060 0.00115 0.00000 0.00116 3.02428 D46 -3.02371 -0.00172 -0.00407 0.00000 -0.00409 -3.02780 D47 -0.06757 -0.00072 -0.00154 0.00000 -0.00154 -0.06910 D48 -0.01876 0.00099 0.00214 0.00000 0.00215 -0.01660 D49 -3.07487 -0.00050 -0.00117 0.00000 -0.00117 -3.07603 D50 3.06990 0.00247 0.00515 0.00000 0.00515 3.07505 D51 0.01380 0.00098 0.00184 0.00000 0.00183 0.01562 D52 1.17020 0.00120 0.00255 0.00000 0.00255 1.17275 D53 -0.92452 0.00085 0.00163 0.00000 0.00162 -0.92289 D54 -3.02008 0.00119 0.00226 0.00000 0.00226 -3.01782 D55 -0.35493 0.00029 0.00067 0.00000 0.00068 -0.35425 D56 -2.44964 -0.00006 -0.00024 0.00000 -0.00025 -2.44989 D57 1.73798 0.00027 0.00039 0.00000 0.00039 1.73837 D58 2.84709 -0.00131 -0.00253 0.00000 -0.00252 2.84457 D59 0.75237 -0.00166 -0.00344 0.00000 -0.00345 0.74892 D60 -1.34319 -0.00132 -0.00281 0.00000 -0.00281 -1.34600 D61 -0.09027 -0.00011 0.00042 0.00000 0.00043 -0.08984 D62 3.08896 0.00120 0.00325 0.00000 0.00327 3.09223 D63 -3.04026 -0.00132 -0.00273 0.00000 -0.00273 -3.04298 D64 0.13898 -0.00000 0.00011 0.00000 0.00011 0.13909 D65 -1.07803 0.00098 0.00182 0.00000 0.00181 -1.07622 D66 3.11103 0.00124 0.00245 0.00000 0.00244 3.11348 D67 1.01728 0.00099 0.00187 0.00000 0.00186 1.01914 D68 0.61757 -0.00121 -0.00274 0.00000 -0.00273 0.61484 D69 -1.47655 -0.00095 -0.00211 0.00000 -0.00210 -1.47865 D70 2.71288 -0.00121 -0.00269 0.00000 -0.00268 2.71020 D71 -2.75020 0.00078 0.00196 0.00000 0.00196 -2.74825 D72 1.43886 0.00104 0.00259 0.00000 0.00259 1.44145 D73 -0.65489 0.00079 0.00201 0.00000 0.00202 -0.65288 D74 0.08139 0.00033 0.00018 0.00000 0.00018 0.08157 D75 3.11341 0.00180 0.00362 0.00000 0.00360 3.11701 D76 -3.09781 -0.00093 -0.00254 0.00000 -0.00252 -3.10033 D77 -0.06580 0.00053 0.00090 0.00000 0.00090 -0.06490 D78 0.62651 -0.00012 -0.00006 0.00000 -0.00007 0.62644 D79 -1.47258 -0.00061 -0.00101 0.00000 -0.00103 -1.47361 D80 2.72066 -0.00069 -0.00112 0.00000 -0.00113 2.71953 D81 2.16178 0.00010 0.00001 0.00000 0.00003 2.16181 D82 0.06269 -0.00039 -0.00094 0.00000 -0.00094 0.06175 D83 -2.02725 -0.00046 -0.00105 0.00000 -0.00104 -2.02830 D84 -0.93571 0.00162 0.00329 0.00000 0.00330 -0.93241 D85 -3.03480 0.00113 0.00234 0.00000 0.00234 -3.03246 D86 1.15844 0.00105 0.00223 0.00000 0.00223 1.16067 D87 -0.03882 -0.00072 -0.00131 0.00000 -0.00133 -0.04015 D88 3.01835 0.00092 0.00226 0.00000 0.00224 3.02060 D89 -3.07651 -0.00208 -0.00429 0.00000 -0.00429 -3.08080 D90 -0.01933 -0.00044 -0.00072 0.00000 -0.00072 -0.02005 D91 1.00793 0.00021 0.00039 0.00000 0.00040 1.00833 D92 -1.08958 -0.00050 -0.00117 0.00000 -0.00117 -1.09075 D93 3.10231 -0.00041 -0.00102 0.00000 -0.00101 3.10130 D94 2.63576 -0.00017 -0.00052 0.00000 -0.00052 2.63523 D95 0.53825 -0.00088 -0.00208 0.00000 -0.00209 0.53615 D96 -1.55305 -0.00080 -0.00192 0.00000 -0.00193 -1.55498 D97 -0.62954 0.00102 0.00254 0.00000 0.00255 -0.62698 D98 -2.72705 0.00032 0.00098 0.00000 0.00098 -2.72606 D99 1.46484 0.00040 0.00114 0.00000 0.00115 1.46599 D100 1.39288 0.00001 -0.00005 0.00000 -0.00003 1.39285 D101 -0.70308 -0.00090 -0.00187 0.00000 -0.00187 -0.70495 D102 -2.79599 -0.00027 -0.00069 0.00000 -0.00067 -2.79666 D103 -0.27430 0.00115 0.00248 0.00000 0.00248 -0.27182 D104 -2.37026 0.00024 0.00066 0.00000 0.00064 -2.36961 D105 1.82001 0.00087 0.00185 0.00000 0.00184 1.82185 D106 2.96759 -0.00080 -0.00174 0.00000 -0.00174 2.96585 D107 0.87164 -0.00171 -0.00357 0.00000 -0.00358 0.86806 D108 -1.22128 -0.00108 -0.00238 0.00000 -0.00238 -1.22366 Item Value Threshold Converged? Maximum Force 0.325312 0.000450 NO RMS Force 0.034337 0.000300 NO Maximum Displacement 0.155889 0.001800 NO RMS Displacement 0.042737 0.001200 NO Predicted change in Energy=-1.568509D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.114553 -2.112372 10.842795 2 16 0 1.608248 0.114776 10.865441 3 16 0 3.431254 0.791309 11.695154 4 16 0 4.788237 -1.446439 9.678043 5 16 0 3.270380 -2.733675 10.442438 6 8 0 0.742844 -2.550197 12.449711 7 6 0 0.652818 -2.604794 8.548542 8 6 0 0.401346 -3.769001 9.397454 9 6 0 -0.721344 -3.427156 10.239104 10 6 0 -1.057656 -2.069211 9.998928 11 6 0 -0.228793 -1.569326 8.928715 12 6 0 1.650198 -2.578771 7.419670 13 6 0 1.030552 -5.121571 9.218725 14 6 0 -1.386453 -4.333838 11.240714 15 6 0 -2.179753 -1.276400 10.622586 16 6 0 -0.370816 -0.224578 8.272284 17 1 0 2.362170 -3.358930 7.551686 18 1 0 2.158471 -1.641461 7.402192 19 1 0 1.139045 -2.719555 6.494924 20 1 0 2.030576 -5.006167 8.871435 21 1 0 0.470117 -5.681459 8.505726 22 1 0 1.037865 -5.640876 10.148331 23 1 0 -1.379892 -3.875311 12.202436 24 1 0 -0.864750 -5.260474 11.285148 25 1 0 -2.393303 -4.509568 10.939192 26 1 0 -1.910537 -0.246700 10.665289 27 1 0 -2.370361 -1.633731 11.607944 28 1 0 -3.058818 -1.389644 10.030326 29 1 0 0.467893 -0.043608 7.641507 30 1 0 -0.424705 0.539633 9.012776 31 1 0 -1.263566 -0.213555 7.690320 32 16 0 4.468590 0.248191 9.889211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.281323 0.000000 3 S 3.811165 2.114112 0.000000 4 S 3.911019 3.736260 3.304188 0.000000 5 S 2.279011 3.324949 3.744421 2.131939 0.000000 6 O 1.706469 3.218838 4.354603 5.026492 3.232838 7 C 2.391500 3.698233 5.399480 4.440636 3.233432 8 C 2.311297 4.323809 5.937693 4.971703 3.224166 9 C 2.337438 4.285391 6.095867 5.881624 4.056614 10 C 2.330766 3.553546 5.586598 5.887723 4.401149 11 C 2.400662 3.156236 5.159625 5.074168 3.986387 12 C 3.496030 4.373819 5.727946 4.028612 3.433091 13 C 3.420517 5.519487 6.845306 5.276150 3.495190 14 C 3.368721 5.375801 7.048684 6.993269 4.988373 15 C 3.405847 4.042685 6.075296 7.033773 5.644471 16 C 3.518183 3.279683 5.215726 5.484973 4.925794 17 H 3.733879 4.859629 5.961187 3.750308 3.093903 18 H 3.626192 3.921888 5.095868 3.483274 3.416485 19 H 4.390131 5.230200 6.680028 5.006962 4.486162 20 H 3.619311 5.511668 6.598941 4.574601 3.028100 21 H 4.314577 6.360813 7.799840 6.160834 4.503527 22 H 3.597013 5.828131 7.035196 5.646216 3.677287 23 H 3.343476 5.161137 6.721741 7.093504 5.101564 24 H 3.744845 5.931710 7.432889 7.006134 4.918758 25 H 4.249811 6.115751 7.911779 7.908715 5.956330 26 H 3.558569 3.542962 5.538305 6.876599 5.751227 27 H 3.599886 4.408846 6.288654 7.416544 5.863978 28 H 4.312710 4.974153 7.046221 7.855163 6.483440 29 H 3.866031 3.423338 5.090249 4.978030 4.789113 30 H 3.570913 2.783122 4.703925 5.617991 5.139274 31 H 4.381672 4.293775 6.252181 6.488094 5.872122 32 S 4.210836 3.025290 2.152318 1.737394 3.260872 6 7 8 9 10 6 O 0.000000 7 C 3.902589 0.000000 8 C 3.304296 1.462624 0.000000 9 C 2.792792 2.328647 1.444184 0.000000 10 C 3.078878 2.305686 2.319428 1.419438 0.000000 11 C 3.782010 1.412077 2.335671 2.326210 1.443002 12 C 5.111302 1.506584 2.624482 3.780631 3.774214 13 C 4.139324 2.631729 1.502428 2.642225 3.779713 14 C 3.029349 3.794207 2.629235 1.505877 2.603589 15 C 3.674578 3.753631 3.791581 2.626741 1.508841 16 C 4.909138 2.605680 3.798049 3.774620 2.618343 17 H 5.221772 2.117623 2.723939 4.090834 4.398588 18 H 5.320455 2.123469 3.405140 4.419288 4.155656 19 H 5.970355 2.113512 3.173360 4.240357 4.186465 20 H 4.527041 2.787306 2.112265 3.454976 4.408416 21 H 5.043233 3.082383 2.111257 3.083190 4.196675 22 H 3.864671 3.453315 2.114921 2.829066 4.143709 23 H 2.514574 4.370019 3.324461 2.118774 2.867278 24 H 3.359489 4.104225 2.718618 2.115616 3.446119 25 H 3.994524 4.315347 3.276502 2.111205 2.936561 26 H 3.940900 4.075783 4.399865 3.422150 2.119667 27 H 3.352690 4.409367 4.138600 2.794522 2.121738 28 H 4.653272 4.177141 4.246717 3.107865 2.113633 29 H 5.429310 2.723340 4.119021 4.428339 3.462340 30 H 4.766838 3.356186 4.403938 4.162606 2.859929 31 H 5.668983 3.182309 4.281055 4.137334 2.969095 32 S 5.316795 4.949447 5.737780 6.369145 5.993479 11 12 13 14 15 11 C 0.000000 12 C 2.612815 0.000000 13 C 3.780013 3.175908 0.000000 14 C 3.785240 5.186702 3.248211 0.000000 15 C 2.600240 5.159783 5.202137 3.218592 0.000000 16 C 1.503137 3.217712 5.180746 5.170020 3.146824 17 H 3.436856 1.064415 2.767514 5.348976 5.864846 18 H 2.834520 1.066394 4.084502 5.877893 5.415200 19 H 3.019494 1.065951 3.633256 5.613071 5.489509 20 H 4.113381 2.853867 1.064883 4.212077 5.891058 21 H 4.192497 3.492675 1.065800 3.569747 5.559448 22 H 4.435020 4.146930 1.064846 2.962932 5.443036 23 H 4.166515 5.808383 4.033105 1.065458 3.144844 24 H 4.425132 5.334642 2.807413 1.064332 4.247478 25 H 4.167990 5.697798 3.880378 1.065619 3.255644 26 H 2.755593 5.352703 5.874259 4.160586 1.065167 27 H 3.430558 5.882145 5.425827 2.897156 1.065339 28 H 3.042182 5.514016 5.595437 3.595848 1.065997 29 H 2.114260 2.806084 5.346954 5.899065 4.173325 30 H 2.119707 4.070338 5.848882 5.444207 2.994939 31 H 2.107722 3.762647 5.629175 5.440324 3.250726 32 S 5.127507 4.694005 6.411240 7.556658 6.860225 16 17 18 19 20 16 C 0.000000 17 H 4.220502 0.000000 18 H 3.026865 1.735955 0.000000 19 H 3.415201 1.738269 1.739152 0.000000 20 H 5.384168 2.136606 3.673728 3.416318 0.000000 21 H 5.526230 3.143915 4.515519 3.641932 1.739193 22 H 5.902560 3.701841 4.979192 4.678861 1.737468 23 H 5.458222 5.991590 6.368080 6.344802 4.899561 24 H 5.889106 5.288442 6.108557 5.780806 3.778041 25 H 5.437278 5.950940 6.438559 5.952575 4.908456 26 H 2.845647 6.134861 5.399073 5.727732 6.434502 27 H 4.136487 6.467333 6.180512 6.295866 6.183046 28 H 3.416642 6.277647 5.847273 5.647104 6.350133 29 H 1.064924 3.819386 2.338474 2.987606 5.346185 30 H 1.065482 5.010015 3.744856 4.405360 6.066653 31 H 1.065741 4.801933 3.719175 3.671722 5.934267 32 S 5.124238 4.786684 3.884932 5.604869 5.881161 21 22 23 24 25 21 H 0.000000 22 H 1.738429 0.000000 23 H 4.511139 3.630719 0.000000 24 H 3.111959 2.248778 1.739387 0.000000 25 H 3.936275 3.698410 1.739273 1.737821 0.000000 26 H 6.314098 6.169073 3.976333 5.159053 4.298852 27 H 5.837481 5.459275 2.521731 3.940092 2.952658 28 H 5.761724 5.905058 3.703430 4.622968 3.317058 29 H 5.703705 6.159419 6.236853 6.501365 6.245476 30 H 6.305537 6.451922 5.529742 6.244883 5.751599 31 H 5.793834 6.387035 5.812158 6.209125 5.503380 32 S 7.284405 6.820419 7.520573 7.793494 8.415718 26 27 28 29 30 26 H 0.000000 27 H 1.738934 0.000000 28 H 1.740128 1.738514 0.000000 29 H 3.852459 5.129991 4.467209 0.000000 30 H 2.357291 3.904356 3.419951 1.737032 0.000000 31 H 3.044686 4.311575 3.175176 1.740464 1.737777 32 S 6.445191 7.298420 7.704822 4.598140 4.979700 31 32 31 H 0.000000 32 S 6.156780 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.456562 -0.172814 -0.510857 2 16 0 1.121665 -1.636409 0.245135 3 16 0 3.059507 -1.640564 -0.599981 4 16 0 2.984673 1.596773 0.057061 5 16 0 1.047810 1.509208 -0.829540 6 8 0 -0.943478 -0.726099 -2.049956 7 6 0 -1.188901 0.989260 1.446830 8 6 0 -1.977324 1.378638 0.278052 9 6 0 -2.728510 0.210124 -0.116867 10 6 0 -2.319668 -0.876220 0.700145 11 6 0 -1.390825 -0.386959 1.690159 12 6 0 -0.364155 1.944858 2.269278 13 6 0 -2.148287 2.785794 -0.219916 14 6 0 -3.731071 0.138387 -1.238202 15 6 0 -2.844154 -2.290796 0.677988 16 6 0 -0.837858 -1.186865 2.836370 17 1 0 -0.156211 2.820468 1.700908 18 1 0 0.555723 1.484940 2.551233 19 1 0 -0.906998 2.213530 3.146427 20 1 0 -1.246809 3.330802 -0.064096 21 1 0 -2.943103 3.255735 0.312392 22 1 0 -2.378124 2.774302 -1.259599 23 1 0 -3.452953 -0.629805 -1.922111 24 1 0 -3.764789 1.072449 -1.747312 25 1 0 -4.693003 -0.078531 -0.834249 26 1 0 -2.078335 -2.962012 0.990354 27 1 0 -3.156967 -2.544719 -0.308227 28 1 0 -3.674972 -2.365870 1.341656 29 1 0 -0.050312 -0.644234 3.304758 30 1 0 -0.460683 -2.118704 2.483289 31 1 0 -1.615505 -1.367358 3.542409 32 16 0 3.598691 0.064210 0.598142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4393146 0.2231593 0.2043950 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2288.5050212426 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39821 LenP2D= 82921. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 4.91D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999974 -0.006318 -0.003608 -0.000106 Ang= -0.83 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 21450828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2592 900. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1155 634. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.01913 SCF Done: E(RMN15L) = -2533.94673810 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0235 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39821 LenP2D= 82921. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.006002995 0.000632200 -0.003038266 2 16 -0.000450193 0.018119849 0.015755173 3 16 0.000233674 -0.019123924 -0.006666097 4 16 0.043663843 -0.191134478 0.005546354 5 16 0.003113370 -0.006457568 -0.016527730 6 8 -0.003688562 0.003015510 -0.001272573 7 6 0.003718274 -0.009587661 0.000633132 8 6 -0.004589553 0.005457908 -0.001294512 9 6 0.003978423 -0.013071601 -0.000493786 10 6 -0.007421839 0.010502882 0.001092454 11 6 0.003131740 -0.002051708 -0.004301283 12 6 -0.016688218 0.002522288 0.025498843 13 6 -0.011850445 0.027056154 0.007077352 14 6 0.015529765 0.018920631 -0.019456981 15 6 0.026272921 -0.018342612 -0.007570937 16 6 0.006022793 -0.026066893 0.015994774 17 1 0.017510237 -0.015972583 0.000693089 18 1 0.013892340 0.021669642 -0.002600050 19 1 -0.011044327 -0.002844633 -0.022672518 20 1 0.023199209 -0.000314578 -0.007115238 21 1 -0.011646307 -0.014836905 -0.017298801 22 1 0.001593244 -0.014414510 0.019969033 23 1 -0.001772458 0.009091131 0.023684473 24 1 0.010243936 -0.021725424 0.003161418 25 1 -0.023892646 -0.004660709 -0.005764336 26 1 0.003974767 0.024574566 0.001702066 27 1 -0.006617132 -0.006908805 0.023078516 28 1 -0.021705281 -0.001370977 -0.013318558 29 1 0.018504490 0.006528510 -0.014599695 30 1 -0.002712242 0.020167378 0.014491765 31 1 -0.021157669 0.001215977 -0.013730630 32 16 -0.043343160 0.199410943 -0.000656453 ------------------------------------------------------------------- Cartesian Forces: Max 0.199410943 RMS 0.031668185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.189094374 RMS 0.014829878 Search for a local minimum. Step number 3 out of a maximum of 192 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 --- 0.00307 0.00765 0.00807 0.00851 0.00852 Eigenvalues --- 0.00901 0.01923 0.01973 0.02022 0.02378 Eigenvalues --- 0.02914 0.02950 0.03883 0.04099 0.04251 Eigenvalues --- 0.04527 0.04694 0.04784 0.05063 0.05651 Eigenvalues --- 0.05883 0.06017 0.06050 0.06051 0.06058 Eigenvalues --- 0.06085 0.06113 0.06115 0.06121 0.06139 Eigenvalues --- 0.06150 0.07617 0.08465 0.09060 0.09234 Eigenvalues --- 0.09682 0.13801 0.15978 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16746 0.18752 0.20895 Eigenvalues --- 0.21763 0.22228 0.22401 0.22888 0.23274 Eigenvalues --- 0.23398 0.23639 0.24055 0.31042 0.31400 Eigenvalues --- 0.32373 0.32709 0.33063 0.33080 0.33481 Eigenvalues --- 0.34445 0.36621 0.38336 0.51440 0.53072 Eigenvalues --- 0.57462 0.57539 0.57613 0.57657 0.57669 Eigenvalues --- 0.57716 0.57773 0.57825 0.57866 0.57913 Eigenvalues --- 0.57953 0.57974 0.58031 0.58232 1.61318 RFO step: Lambda=-3.96702833D-02 EMin= 3.06627198D-03 Quartic linear search produced a step of 0.73238. Iteration 1 RMS(Cart)= 0.05778280 RMS(Int)= 0.01132191 Iteration 2 RMS(Cart)= 0.01630222 RMS(Int)= 0.00250102 Iteration 3 RMS(Cart)= 0.00061177 RMS(Int)= 0.00239043 Iteration 4 RMS(Cart)= 0.00000428 RMS(Int)= 0.00239043 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00239043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31108 0.01163 0.01699 0.02294 0.04138 4.35246 R2 4.30671 0.01072 0.02139 0.03520 0.05615 4.36286 R3 3.22476 -0.00117 0.00326 -0.00580 -0.00255 3.22221 R4 4.51928 -0.00321 -0.00501 -0.03813 -0.04312 4.47616 R5 4.36772 -0.00182 -0.00287 -0.00702 -0.00979 4.35793 R6 4.41712 0.00078 0.00265 0.00689 0.00959 4.42671 R7 4.40451 0.00038 0.00178 -0.00984 -0.00812 4.39639 R8 4.53659 -0.00257 -0.00437 -0.02641 -0.03091 4.50568 R9 3.99509 -0.00889 -0.01127 -0.05000 -0.06058 3.93451 R10 4.06729 -0.00084 0.01952 -0.01501 0.00539 4.07268 R11 4.02878 -0.00423 0.00507 -0.01059 -0.00716 4.02162 R12 3.28320 0.18909 0.12722 0.06198 0.18802 3.47122 R13 2.76396 0.00045 0.00075 0.00238 0.00326 2.76721 R14 2.66844 0.00282 0.00621 0.00502 0.01116 2.67960 R15 2.84703 0.00182 0.01199 -0.00342 0.00856 2.85560 R16 2.72911 -0.00118 -0.00310 -0.00323 -0.00623 2.72289 R17 2.83918 0.00248 0.01166 -0.00053 0.01113 2.85030 R18 2.68235 0.00777 0.01553 0.00917 0.02457 2.70692 R19 2.84570 0.00006 0.00828 -0.00731 0.00097 2.84666 R20 2.72688 0.00404 0.01054 0.00816 0.01871 2.74559 R21 2.85130 -0.00089 0.00808 -0.01106 -0.00298 2.84832 R22 2.84052 0.00065 0.00888 -0.00545 0.00343 2.84395 R23 2.01145 0.02350 0.10548 -0.01526 0.09022 2.10167 R24 2.01519 0.02570 0.10852 -0.01200 0.09653 2.11172 R25 2.01436 0.02535 0.10632 -0.01118 0.09514 2.10950 R26 2.01234 0.02407 0.10681 -0.01481 0.09200 2.10434 R27 2.01407 0.02549 0.10734 -0.01163 0.09571 2.10978 R28 2.01227 0.02448 0.10703 -0.01400 0.09303 2.10530 R29 2.01342 0.02529 0.10888 -0.01333 0.09554 2.10897 R30 2.01130 0.02406 0.10695 -0.01501 0.09194 2.10324 R31 2.01373 0.02497 0.10572 -0.01169 0.09402 2.10775 R32 2.01287 0.02484 0.10748 -0.01343 0.09405 2.10693 R33 2.01320 0.02485 0.10708 -0.01307 0.09401 2.10721 R34 2.01444 0.02543 0.10668 -0.01123 0.09544 2.10989 R35 2.01241 0.02433 0.10592 -0.01350 0.09243 2.10484 R36 2.01347 0.02467 0.10683 -0.01321 0.09362 2.10709 R37 2.01396 0.02523 0.10674 -0.01180 0.09494 2.10890 A1 1.63402 0.00771 0.00578 0.02992 0.03327 1.66729 A2 1.86321 -0.00307 -0.00364 -0.01795 -0.02066 1.84255 A3 1.82587 0.00156 0.00252 0.00851 0.01042 1.83629 A4 2.45391 0.00167 0.00287 0.01085 0.01277 2.46668 A5 2.37701 -0.00137 0.00100 -0.00595 -0.00500 2.37201 A6 1.75911 -0.00312 -0.00237 -0.00828 -0.01057 1.74854 A7 1.47884 -0.00091 -0.00042 0.00033 -0.00036 1.47849 A8 1.87709 0.00051 0.00121 0.00808 0.00820 1.88529 A9 1.52876 -0.00319 -0.00385 -0.01263 -0.01434 1.51442 A10 1.55744 -0.00397 -0.00281 -0.01258 -0.01292 1.54451 A11 2.14630 -0.00474 -0.00438 -0.01510 -0.01718 2.12912 A12 2.53754 -0.00142 0.00049 -0.00408 -0.00138 2.53617 A13 2.03860 -0.00107 -0.00138 -0.00142 -0.00114 2.03747 A14 2.51237 0.00060 0.00082 0.00284 0.00347 2.51584 A15 1.91532 -0.00007 -0.00052 -0.00109 -0.00181 1.91351 A16 1.49853 -0.00074 -0.00181 -0.00597 -0.00792 1.49061 A17 1.71396 -0.00133 -0.00283 -0.01302 -0.01607 1.69790 A18 2.32808 -0.00019 -0.00008 -0.00882 -0.00908 2.31900 A19 1.02952 0.00125 0.00254 0.00747 0.01001 1.03952 A20 1.01989 0.00230 0.00467 0.01131 0.01608 1.03597 A21 1.04637 0.00151 0.00248 0.00331 0.00576 1.05213 A22 1.03663 0.00089 0.00154 0.00300 0.00448 1.04111 A23 1.02606 0.00159 0.00353 0.00376 0.00723 1.03329 A24 2.09776 0.00134 -0.00116 -0.06088 -0.06611 2.03165 A25 1.57634 0.00937 0.00334 0.04511 0.03318 1.60952 A26 1.99803 -0.00899 0.00536 -0.01523 -0.02771 1.97032 A27 2.17957 0.00981 -0.00095 0.02196 0.00719 2.18676 A28 2.19870 -0.00114 -0.00205 -0.02189 -0.02398 2.17472 A29 1.89661 -0.00088 -0.00208 -0.00728 -0.00952 1.88709 A30 2.16816 0.00176 0.00313 0.01956 0.02322 2.19137 A31 2.21728 -0.00083 -0.00095 -0.01171 -0.01313 2.20415 A32 2.20238 -0.00009 -0.00023 -0.00675 -0.00697 2.19541 A33 1.85824 0.00254 0.00633 0.00824 0.01460 1.87283 A34 2.18405 -0.00060 -0.00175 0.00646 0.00463 2.18868 A35 2.22432 -0.00174 -0.00416 -0.01095 -0.01531 2.20901 A36 2.11040 0.00088 0.00149 -0.00038 0.00107 2.11146 A37 1.88812 -0.00016 -0.00067 -0.00039 -0.00120 1.88693 A38 2.19996 0.00107 0.00202 0.00994 0.01231 2.21226 A39 2.19433 -0.00095 -0.00142 -0.01010 -0.01185 2.18248 A40 2.15696 0.00029 0.00066 -0.01071 -0.00990 2.14706 A41 1.89738 -0.00274 -0.00539 -0.00614 -0.01141 1.88597 A42 2.22553 0.00065 0.00117 -0.00941 -0.00843 2.21709 A43 2.15520 0.00219 0.00444 0.01689 0.02129 2.17649 A44 2.21860 -0.00023 -0.00097 -0.00704 -0.00800 2.21060 A45 1.87997 0.00123 0.00185 0.00592 0.00773 1.88769 A46 2.21110 0.00040 0.00099 0.00344 0.00447 2.21557 A47 2.18895 -0.00153 -0.00264 -0.00810 -0.01091 2.17804 A48 1.91476 0.00354 0.00262 0.02429 0.02669 1.94144 A49 1.92090 0.00308 0.00422 0.01760 0.02164 1.94254 A50 1.90742 0.00062 -0.00190 0.00625 0.00428 1.91170 A51 1.90440 -0.00324 -0.00291 -0.02032 -0.02356 1.88084 A52 1.90874 -0.00189 -0.00053 -0.01222 -0.01286 1.89588 A53 1.90755 -0.00216 -0.00153 -0.01596 -0.01752 1.89003 A54 1.91189 0.00302 0.00196 0.01992 0.02166 1.93355 A55 1.90953 0.00187 0.00052 0.01343 0.01376 1.92329 A56 1.91565 0.00346 0.00376 0.02180 0.02531 1.94096 A57 1.90982 -0.00253 -0.00162 -0.01734 -0.01910 1.89071 A58 1.90828 -0.00333 -0.00283 -0.02215 -0.02525 1.88302 A59 1.90862 -0.00252 -0.00179 -0.01586 -0.01786 1.89077 A60 1.91616 0.00285 0.00300 0.01747 0.02028 1.93644 A61 1.91290 0.00325 0.00247 0.02298 0.02522 1.93812 A62 1.90541 0.00073 -0.00112 0.00531 0.00414 1.90956 A63 1.91132 -0.00266 -0.00218 -0.01491 -0.01745 1.89387 A64 1.90942 -0.00233 -0.00157 -0.01840 -0.01997 1.88945 A65 1.90856 -0.00187 -0.00060 -0.01259 -0.01328 1.89528 A66 1.91405 0.00261 0.00207 0.01728 0.01917 1.93323 A67 1.91678 0.00291 0.00391 0.01823 0.02194 1.93871 A68 1.90477 0.00118 -0.00148 0.00902 0.00747 1.91225 A69 1.90963 -0.00233 -0.00208 -0.01250 -0.01489 1.89474 A70 1.91070 -0.00227 -0.00113 -0.01744 -0.01861 1.89209 A71 1.90785 -0.00212 -0.00129 -0.01475 -0.01613 1.89172 A72 1.91377 0.00268 0.00185 0.01924 0.02080 1.93457 A73 1.92084 0.00465 0.00569 0.02877 0.03419 1.95503 A74 1.90379 -0.00028 -0.00291 -0.00096 -0.00382 1.89997 A75 1.90668 -0.00300 -0.00271 -0.01552 -0.01879 1.88788 A76 1.91191 -0.00137 0.00015 -0.01112 -0.01094 1.90097 A77 1.90680 -0.00272 -0.00208 -0.02066 -0.02269 1.88412 A78 2.02282 -0.03787 -0.05057 -0.15194 -0.21078 1.81203 D1 -0.64119 0.00528 0.00920 0.12241 0.13528 -0.50590 D2 1.27077 0.00792 0.01184 0.13807 0.15126 1.42203 D3 -2.18497 0.00649 0.01156 0.12725 0.14063 -2.04435 D4 -2.26799 0.00192 0.00624 0.10428 0.11252 -2.15547 D5 3.04795 0.00260 0.00547 0.10550 0.11378 -3.12146 D6 3.05218 0.00460 0.00699 0.11652 0.12544 -3.10556 D7 -2.67641 0.00692 0.01101 0.12596 0.13855 -2.53786 D8 -0.32409 -0.00202 -0.00140 0.02008 0.02123 -0.30285 D9 -2.22374 -0.00158 0.00022 0.02711 0.02956 -2.19418 D10 1.49979 -0.00083 0.00078 0.02712 0.02970 1.52948 D11 2.13104 -0.00024 0.00157 0.03160 0.03499 2.16603 D12 2.37349 0.00086 0.00339 0.03498 0.04067 2.41415 D13 1.68235 0.00350 0.00381 0.04993 0.05457 1.73692 D14 1.17555 0.00081 0.00101 0.03543 0.03743 1.21298 D15 1.17638 0.00229 0.00113 -0.00772 -0.00743 1.16895 D16 -0.44883 -0.00481 -0.00378 -0.03514 -0.03777 -0.48660 D17 -2.49202 -0.00128 -0.00066 -0.03250 -0.03313 -2.52515 D18 -2.74163 -0.00057 0.00019 -0.02165 -0.02152 -2.76315 D19 2.81408 -0.00187 -0.00221 -0.02020 -0.02243 2.79165 D20 2.27890 0.00612 0.00552 0.03482 0.03984 2.31873 D21 0.62473 -0.00134 -0.00040 0.00201 0.00152 0.62625 D22 -1.26714 -0.00039 -0.00057 -0.00181 -0.00225 -1.26940 D23 -2.80549 0.00061 0.00163 0.01213 0.01401 -2.79148 D24 2.75633 -0.00019 -0.00069 0.00800 0.00752 2.76384 D25 -2.11208 0.00501 0.00522 0.03402 0.03800 -2.07408 D26 1.69739 -0.00127 -0.00217 0.00293 0.00027 1.69766 D27 -0.19218 -0.00073 -0.00180 -0.00075 -0.00215 -0.19433 D28 2.80313 -0.00021 -0.00116 0.00604 0.00515 2.80828 D29 -2.77737 0.00041 -0.00003 0.01011 0.01042 -2.76695 D30 -0.97432 0.00275 0.00243 0.00394 0.00511 -0.96922 D31 -2.94509 -0.00589 -0.00525 -0.03714 -0.04112 -2.98621 D32 0.92638 -0.00146 -0.00261 -0.01982 -0.02232 0.90406 D33 -2.73057 -0.00111 -0.00233 -0.01185 -0.01431 -2.74488 D34 2.81324 -0.00085 -0.00170 -0.01389 -0.01567 2.79757 D35 0.04635 0.00384 0.00346 0.01235 0.01460 0.06095 D36 -1.54894 -0.00444 -0.00293 -0.02153 -0.02264 -1.57158 D37 1.93359 -0.00135 -0.00203 -0.01420 -0.01609 1.91750 D38 -2.79798 -0.00049 -0.00128 -0.00759 -0.00909 -2.80706 D39 2.74442 0.00034 0.00075 -0.00506 -0.00458 2.73985 D40 1.39265 0.01890 0.02212 -0.01801 0.00160 1.39425 D41 -1.34248 -0.00731 -0.02856 -0.22583 -0.24800 -1.59048 D42 0.36190 -0.01977 -0.03470 -0.22984 -0.26936 0.09253 D43 0.60667 0.01472 0.03699 0.26337 0.28430 0.89098 D44 0.06559 -0.00057 -0.00102 -0.01435 -0.01547 0.05012 D45 3.02428 0.00038 0.00085 0.00483 0.00596 3.03024 D46 -3.02780 -0.00159 -0.00300 -0.02587 -0.02913 -3.05694 D47 -0.06910 -0.00065 -0.00112 -0.00668 -0.00771 -0.07681 D48 -0.01660 0.00103 0.00158 0.01767 0.01931 0.00270 D49 -3.07603 -0.00015 -0.00085 0.00185 0.00089 -3.07515 D50 3.07505 0.00218 0.00377 0.03070 0.03438 3.10943 D51 0.01562 0.00101 0.00134 0.01488 0.01596 0.03158 D52 1.17275 0.00093 0.00187 0.01156 0.01318 1.18593 D53 -0.92289 0.00077 0.00119 0.01036 0.01116 -0.91174 D54 -3.01782 0.00116 0.00166 0.01525 0.01661 -3.00120 D55 -0.35425 0.00010 0.00050 0.00004 0.00081 -0.35344 D56 -2.44989 -0.00006 -0.00018 -0.00116 -0.00121 -2.45110 D57 1.73837 0.00033 0.00028 0.00373 0.00425 1.74262 D58 2.84457 -0.00114 -0.00185 -0.01399 -0.01568 2.82888 D59 0.74892 -0.00129 -0.00253 -0.01520 -0.01770 0.73122 D60 -1.34600 -0.00091 -0.00206 -0.01031 -0.01224 -1.35824 D61 -0.08984 -0.00002 0.00031 0.00537 0.00579 -0.08406 D62 3.09223 0.00101 0.00239 0.01983 0.02238 3.11461 D63 -3.04298 -0.00116 -0.00200 -0.01688 -0.01877 -3.06176 D64 0.13909 -0.00013 0.00008 -0.00242 -0.00218 0.13691 D65 -1.07622 0.00086 0.00132 0.01250 0.01379 -1.06243 D66 3.11348 0.00097 0.00179 0.01333 0.01515 3.12862 D67 1.01914 0.00078 0.00136 0.01110 0.01249 1.03164 D68 0.61484 -0.00080 -0.00200 -0.00661 -0.00864 0.60620 D69 -1.47865 -0.00068 -0.00154 -0.00578 -0.00728 -1.48593 D70 2.71020 -0.00088 -0.00196 -0.00800 -0.00993 2.70027 D71 -2.74825 0.00082 0.00143 0.01919 0.02056 -2.72768 D72 1.44145 0.00093 0.00190 0.02002 0.02192 1.46337 D73 -0.65288 0.00074 0.00148 0.01779 0.01926 -0.63361 D74 0.08157 0.00043 0.00013 0.00464 0.00474 0.08631 D75 3.11701 0.00153 0.00264 0.01979 0.02215 3.13916 D76 -3.10033 -0.00054 -0.00185 -0.00917 -0.01081 -3.11114 D77 -0.06490 0.00057 0.00066 0.00597 0.00661 -0.05829 D78 0.62644 0.00008 -0.00005 0.00428 0.00425 0.63070 D79 -1.47361 -0.00046 -0.00076 -0.00261 -0.00351 -1.47712 D80 2.71953 -0.00059 -0.00083 -0.00435 -0.00528 2.71425 D81 2.16181 0.00022 0.00002 0.00363 0.00382 2.16563 D82 0.06175 -0.00032 -0.00069 -0.00326 -0.00394 0.05782 D83 -2.02830 -0.00044 -0.00076 -0.00500 -0.00570 -2.03400 D84 -0.93241 0.00139 0.00242 0.02022 0.02272 -0.90969 D85 -3.03246 0.00085 0.00171 0.01333 0.01496 -3.01750 D86 1.16067 0.00073 0.00163 0.01159 0.01319 1.17386 D87 -0.04015 -0.00086 -0.00097 -0.01387 -0.01490 -0.05505 D88 3.02060 0.00041 0.00164 0.00238 0.00391 3.02451 D89 -3.08080 -0.00181 -0.00314 -0.02640 -0.02968 -3.11047 D90 -0.02005 -0.00054 -0.00053 -0.01016 -0.01086 -0.03091 D91 1.00833 0.00018 0.00029 0.00129 0.00153 1.00985 D92 -1.09075 -0.00040 -0.00086 -0.00550 -0.00654 -1.09729 D93 3.10130 -0.00029 -0.00074 -0.00404 -0.00492 3.09638 D94 2.63523 -0.00021 -0.00038 -0.00716 -0.00745 2.62778 D95 0.53615 -0.00080 -0.00153 -0.01396 -0.01552 0.52063 D96 -1.55498 -0.00069 -0.00141 -0.01249 -0.01390 -1.56888 D97 -0.62698 0.00075 0.00187 0.00846 0.01049 -0.61649 D98 -2.72606 0.00017 0.00072 0.00167 0.00243 -2.72363 D99 1.46599 0.00028 0.00084 0.00313 0.00405 1.47004 D100 1.39285 -0.00005 -0.00002 -0.00534 -0.00514 1.38771 D101 -0.70495 -0.00094 -0.00137 -0.01630 -0.01776 -0.72271 D102 -2.79666 -0.00027 -0.00049 -0.00787 -0.00829 -2.80495 D103 -0.27182 0.00092 0.00182 0.00798 0.00990 -0.26192 D104 -2.36961 0.00003 0.00047 -0.00298 -0.00272 -2.37234 D105 1.82185 0.00070 0.00135 0.00545 0.00675 1.82860 D106 2.96585 -0.00060 -0.00128 -0.01128 -0.01241 2.95344 D107 0.86806 -0.00149 -0.00262 -0.02223 -0.02503 0.84303 D108 -1.22366 -0.00082 -0.00175 -0.01381 -0.01556 -1.23922 Item Value Threshold Converged? Maximum Force 0.189094 0.000450 NO RMS Force 0.014830 0.000300 NO Maximum Displacement 0.535237 0.001800 NO RMS Displacement 0.064977 0.001200 NO Predicted change in Energy=-3.979896D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.098685 -2.112532 10.838633 2 16 0 1.559003 0.143392 10.899790 3 16 0 3.466778 0.682192 11.536212 4 16 0 4.834074 -1.507968 9.735054 5 16 0 3.274873 -2.772876 10.440689 6 8 0 0.701599 -2.542216 12.440236 7 6 0 0.675867 -2.599001 8.559330 8 6 0 0.396584 -3.768410 9.395271 9 6 0 -0.732318 -3.440042 10.228287 10 6 0 -1.070530 -2.067111 9.999048 11 6 0 -0.222708 -1.566786 8.930495 12 6 0 1.711462 -2.531137 7.460964 13 6 0 1.031095 -5.127538 9.236592 14 6 0 -1.405211 -4.340975 11.230658 15 6 0 -2.185630 -1.286626 10.646537 16 6 0 -0.358629 -0.212029 8.289368 17 1 0 2.480647 -3.325099 7.582906 18 1 0 2.236864 -1.544883 7.458832 19 1 0 1.214372 -2.665418 6.470512 20 1 0 2.088805 -5.033135 8.901365 21 1 0 0.474098 -5.726614 8.476779 22 1 0 1.025825 -5.689578 10.198491 23 1 0 -1.423829 -3.869194 12.241880 24 1 0 -0.878396 -5.318451 11.306425 25 1 0 -2.457872 -4.528044 10.912903 26 1 0 -1.922441 -0.205478 10.716777 27 1 0 -2.398486 -1.667516 11.672714 28 1 0 -3.114551 -1.384359 10.034870 29 1 0 0.518540 0.008606 7.639353 30 1 0 -0.443780 0.602054 9.046529 31 1 0 -1.283702 -0.199447 7.665270 32 16 0 4.323320 0.251758 9.605975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.303220 0.000000 3 S 3.728936 2.082053 0.000000 4 S 3.941639 3.848336 3.148090 0.000000 5 S 2.308725 3.414616 3.629669 2.128150 0.000000 6 O 1.705121 3.212570 4.342843 5.046289 3.266976 7 C 2.368681 3.711927 5.236148 4.456834 3.213189 8 C 2.306116 4.349366 5.815288 4.991630 3.220021 9 C 2.342515 4.306050 6.027926 5.912775 4.067900 10 C 2.326469 3.551352 5.523469 5.936892 4.424441 11 C 2.384304 3.158690 5.045787 5.120725 3.996050 12 C 3.458233 4.359114 5.478528 3.996131 3.373641 13 C 3.414874 5.552262 6.706249 5.273746 3.468259 14 C 3.374779 5.385683 7.004416 7.013661 4.998617 15 C 3.392011 4.016387 6.051238 7.082092 5.662897 16 C 3.497774 3.258519 5.096604 5.543792 4.938468 17 H 3.738970 4.886878 5.714846 3.670466 3.017063 18 H 3.611195 3.892295 4.805994 3.453701 3.387758 19 H 4.404492 5.256110 6.476198 5.009907 4.474318 20 H 3.641876 5.574120 6.442530 4.545145 2.980779 21 H 4.362345 6.442435 7.706430 6.195936 4.519497 22 H 3.634604 5.899121 6.953215 5.674803 3.691073 23 H 3.379059 5.176807 6.717970 7.142893 5.150146 24 H 3.795471 5.994831 7.412224 7.044239 4.947636 25 H 4.299920 6.160987 7.914326 7.980016 6.013981 26 H 3.574759 3.503664 5.522963 6.950594 5.803433 27 H 3.622697 4.420240 6.319896 7.489320 5.909883 28 H 4.350589 4.992415 7.059642 7.955237 6.551138 29 H 3.882162 3.425081 4.932680 5.031480 4.814717 30 H 3.599974 2.766964 4.636529 5.725557 5.211739 31 H 4.405212 4.319796 6.191005 6.589645 5.925040 32 S 4.184206 3.054038 2.155168 1.836890 3.308232 6 7 8 9 10 6 O 0.000000 7 C 3.881407 0.000000 8 C 3.296725 1.464346 0.000000 9 C 2.784767 2.340032 1.440889 0.000000 10 C 3.053779 2.324993 2.326239 1.432438 0.000000 11 C 3.758203 1.417981 2.333814 2.335178 1.452905 12 C 5.080659 1.511116 2.645995 3.802137 3.794294 13 C 4.129866 2.641660 1.508315 2.634526 3.790037 14 C 3.022790 3.808063 2.634946 1.506390 2.607553 15 C 3.623527 3.777158 3.793777 2.631397 1.507264 16 C 4.876839 2.615473 3.800159 3.784061 2.621285 17 H 5.231785 2.176662 2.797232 4.163460 4.475615 18 H 5.307174 2.181507 3.475701 4.480798 4.202888 19 H 5.992972 2.158138 3.231034 4.302385 4.246094 20 H 4.544515 2.835205 2.169581 3.501057 4.470302 21 H 5.089316 3.135201 2.164302 3.122761 4.253839 22 H 3.877683 3.515819 2.175315 2.855235 4.190077 23 H 2.513495 4.425301 3.380421 2.171846 2.898728 24 H 3.389601 4.166254 2.771410 2.170747 3.509610 25 H 4.032185 4.368160 3.320869 2.151739 2.969181 26 H 3.913597 4.139413 4.451824 3.481009 2.169462 27 H 3.311301 4.473530 4.172879 2.829194 2.173546 28 H 4.657190 4.244978 4.291952 3.152503 2.155332 29 H 5.439548 2.769607 4.167009 4.490033 3.521633 30 H 4.766086 3.426037 4.464167 4.221179 2.902508 31 H 5.677173 3.224456 4.307408 4.168278 2.996687 32 S 5.381095 4.746178 5.623646 6.290956 5.884324 11 12 13 14 15 11 C 0.000000 12 C 2.613524 0.000000 13 C 3.787437 3.218237 0.000000 14 C 3.792781 5.215339 3.245084 0.000000 15 C 2.622279 5.184979 5.204601 3.206134 0.000000 16 C 1.504953 3.217109 5.195266 5.176361 3.170005 17 H 3.495110 1.112157 2.843354 5.425679 5.942672 18 H 2.866316 1.117474 4.177287 5.942180 5.457711 19 H 3.053475 1.116300 3.707671 5.685833 5.558800 20 H 4.166475 2.911552 1.113570 4.255917 5.945817 21 H 4.242119 3.574077 1.116447 3.610492 5.612085 22 H 4.490441 4.235552 1.114077 2.965474 5.468105 23 H 4.208212 5.871764 4.079441 1.116018 3.129715 24 H 4.488871 5.409627 2.822555 1.112985 4.289514 25 H 4.206536 5.769477 3.916925 1.115374 3.263718 26 H 2.816568 5.405022 5.927985 4.199278 1.114937 27 H 3.501988 5.947803 5.446878 2.886069 1.115089 28 H 3.100915 5.588425 5.642253 3.618471 1.116504 29 H 2.167569 2.811615 5.403134 5.959626 4.246565 30 H 2.183163 4.120190 5.919426 5.488926 3.026744 31 H 2.143856 3.801253 5.666871 5.466170 3.298998 32 S 4.942645 4.378056 6.317595 7.519897 6.768738 16 17 18 19 20 16 C 0.000000 17 H 4.272211 0.000000 18 H 3.033624 1.801110 0.000000 19 H 3.435358 1.809987 1.810488 0.000000 20 H 5.441280 2.193002 3.777661 3.504249 0.000000 21 H 5.580251 3.254615 4.650853 3.734171 1.807889 22 H 5.963640 3.814256 5.113789 4.804052 1.800938 23 H 5.489249 6.103033 6.456055 6.458937 4.985217 24 H 5.953851 5.396408 6.224840 5.899519 3.830143 25 H 5.469711 6.076588 6.547549 6.057193 4.997366 26 H 2.887536 6.240222 5.450507 5.824231 6.533918 27 H 4.210283 6.578758 6.265645 6.411822 6.256480 28 H 3.466444 6.409746 5.941328 5.751985 6.455486 29 H 1.113833 3.868675 2.323479 3.000129 5.429324 30 H 1.115022 5.110479 3.783645 4.479029 6.179839 31 H 1.115982 4.893548 3.774546 3.707942 6.022148 32 S 4.885611 4.503571 3.491624 5.292126 5.780970 21 22 23 24 25 21 H 0.000000 22 H 1.808333 0.000000 23 H 4.607400 3.672879 0.000000 24 H 3.162711 2.234124 1.809122 0.000000 25 H 3.995963 3.741082 1.808179 1.809516 0.000000 26 H 6.422145 6.247899 3.999671 5.251687 4.360015 27 H 5.911178 5.484179 2.474125 3.971671 2.960314 28 H 5.844761 5.975315 3.728785 4.700460 3.329403 29 H 5.796206 6.267043 6.324032 6.616373 6.336903 30 H 6.420215 6.562879 5.582367 6.352040 5.818747 31 H 5.856448 6.472454 5.867883 6.294958 5.537377 32 S 7.199480 6.820851 7.547182 7.808752 8.398757 26 27 28 29 30 26 H 0.000000 27 H 1.810522 0.000000 28 H 1.809940 1.809823 0.000000 29 H 3.933797 5.252278 4.569266 0.000000 30 H 2.372399 3.983550 3.472128 1.805099 0.000000 31 H 3.117647 4.411075 3.220408 1.814396 1.804370 32 S 6.360226 7.289560 7.627761 4.289881 4.812580 31 32 31 H 0.000000 32 S 5.950514 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.474514 -0.141818 -0.519159 2 16 0 1.066092 -1.749810 0.068818 3 16 0 2.981405 -1.528345 -0.716978 4 16 0 3.055187 1.543109 -0.030542 5 16 0 1.067497 1.554836 -0.790785 6 8 0 -1.040091 -0.592725 -2.063258 7 6 0 -1.077900 0.913641 1.513716 8 6 0 -1.914499 1.398809 0.414160 9 6 0 -2.723742 0.292153 -0.029238 10 6 0 -2.318173 -0.874757 0.695823 11 6 0 -1.330111 -0.471571 1.681778 12 6 0 -0.147225 1.761145 2.349811 13 6 0 -2.056385 2.840642 -0.005364 14 6 0 -3.763983 0.315659 -1.118530 15 6 0 -2.885600 -2.265324 0.568559 16 6 0 -0.758018 -1.372946 2.742493 17 1 0 0.112629 2.708493 1.828369 18 1 0 0.805778 1.220848 2.570295 19 1 0 -0.640383 2.011573 3.319453 20 1 0 -1.095782 3.387649 0.129032 21 1 0 -2.837676 3.346394 0.611282 22 1 0 -2.349228 2.921574 -1.077213 23 1 0 -3.544197 -0.453377 -1.896845 24 1 0 -3.805929 1.313529 -1.609682 25 1 0 -4.765015 0.092818 -0.679969 26 1 0 -2.110706 -3.031557 0.804167 27 1 0 -3.265700 -2.450517 -0.463261 28 1 0 -3.733682 -2.389973 1.283962 29 1 0 0.112072 -0.891695 3.244454 30 1 0 -0.421113 -2.349849 2.323649 31 1 0 -1.546795 -1.579107 3.504559 32 16 0 3.507872 -0.051250 0.761457 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4379499 0.2253422 0.2067650 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2285.5602257771 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39826 LenP2D= 82898. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.33D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999416 -0.031127 -0.009138 0.010766 Ang= -3.92 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 21482928. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 83. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2517 96. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 745 65. Error on total polarization charges = 0.01968 SCF Done: E(RMN15L) = -2534.00306463 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0241 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39826 LenP2D= 82898. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. 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Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.002376228 0.002493557 0.002343037 2 16 0.001328344 0.003710578 0.012583801 3 16 -0.001107959 -0.001891882 -0.014289379 4 16 0.029396722 -0.088696181 0.015821658 5 16 -0.002725421 -0.001513959 -0.009295572 6 8 -0.002087320 0.001734885 -0.002923716 7 6 0.000796149 -0.005431219 -0.001078172 8 6 0.002596519 -0.002872197 -0.003190530 9 6 0.000001305 -0.002608317 0.002001337 10 6 -0.001281816 0.003684083 -0.000598915 11 6 -0.000090858 0.001269844 -0.000576859 12 6 0.003552857 0.002035036 -0.001958846 13 6 0.002492724 -0.003242043 0.001051212 14 6 -0.000775064 -0.002146589 0.002840258 15 6 -0.001179171 0.000959968 0.003746723 16 6 0.000549867 0.003892362 -0.001118617 17 1 -0.006297515 0.006636314 -0.001375975 18 1 -0.004006314 -0.007842454 0.000080250 19 1 0.004172426 0.001330122 0.006799726 20 1 -0.008534109 -0.001196969 0.002774526 21 1 0.004811671 0.004185725 0.005456463 22 1 -0.000036550 0.004198878 -0.008135071 23 1 -0.000570763 -0.003789300 -0.008150317 24 1 -0.004957657 0.008079512 -0.000091646 25 1 0.007762416 0.001197180 0.002957015 26 1 -0.002738066 -0.008372151 -0.000556474 27 1 0.001399736 0.003075250 -0.008550772 28 1 0.006213329 0.001608311 0.005005916 29 1 -0.007231442 -0.001041939 0.005285614 30 1 -0.000460742 -0.006506339 -0.006690116 31 1 0.007015283 0.000325070 0.004150462 32 16 -0.030384809 0.086734867 -0.004317021 ------------------------------------------------------------------- Cartesian Forces: Max 0.088696181 RMS 0.014178254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089479589 RMS 0.006663751 Search for a local minimum. Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.63D-02 DEPred=-3.98D-02 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 7.86D-01 DXNew= 8.4853D-01 2.3592D+00 Trust test= 1.42D+00 RLast= 7.86D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00765 0.00807 0.00851 0.00852 Eigenvalues --- 0.00901 0.01810 0.01932 0.02018 0.02393 Eigenvalues --- 0.02917 0.02972 0.03923 0.04119 0.04287 Eigenvalues --- 0.04552 0.04733 0.04835 0.05075 0.05781 Eigenvalues --- 0.05804 0.05822 0.05824 0.05891 0.05964 Eigenvalues --- 0.05967 0.05969 0.05981 0.06002 0.06061 Eigenvalues --- 0.07070 0.07889 0.08408 0.09012 0.09313 Eigenvalues --- 0.09711 0.13910 0.15932 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16025 0.16577 0.18643 0.20439 Eigenvalues --- 0.21715 0.22087 0.22174 0.22641 0.23223 Eigenvalues --- 0.23286 0.23645 0.23818 0.30997 0.31440 Eigenvalues --- 0.32297 0.32665 0.33040 0.33064 0.33476 Eigenvalues --- 0.34416 0.36643 0.38250 0.41020 0.51509 Eigenvalues --- 0.57462 0.57538 0.57613 0.57657 0.57669 Eigenvalues --- 0.57717 0.57773 0.57825 0.57865 0.57913 Eigenvalues --- 0.57953 0.57974 0.58031 0.58232 1.47845 RFO step: Lambda=-1.51048246D-02 EMin= 2.82912449D-03 Quartic linear search produced a step of 0.17371. Iteration 1 RMS(Cart)= 0.04858599 RMS(Int)= 0.00463877 Iteration 2 RMS(Cart)= 0.00517471 RMS(Int)= 0.00176028 Iteration 3 RMS(Cart)= 0.00004813 RMS(Int)= 0.00175966 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00175966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35246 0.00327 0.00719 0.01091 0.01817 4.37062 R2 4.36286 0.00113 0.00975 -0.00326 0.00622 4.36908 R3 3.22221 -0.00270 -0.00044 -0.00515 -0.00560 3.21661 R4 4.47616 -0.00087 -0.00749 -0.00190 -0.00939 4.46677 R5 4.35793 -0.00015 -0.00170 0.00329 0.00156 4.35949 R6 4.42671 -0.00098 0.00167 -0.00753 -0.00576 4.42095 R7 4.39639 -0.00072 -0.00141 -0.01040 -0.01186 4.38453 R8 4.50568 -0.00046 -0.00537 -0.00084 -0.00631 4.49937 R9 3.93451 -0.00657 -0.01052 -0.02017 -0.03099 3.90352 R10 4.07268 -0.00558 0.00094 -0.02299 -0.02046 4.05222 R11 4.02162 -0.00330 -0.00124 -0.01465 -0.01652 4.00510 R12 3.47122 0.08948 0.03266 0.03753 0.06964 3.54086 R13 2.76721 -0.00230 0.00057 -0.00666 -0.00591 2.76130 R14 2.67960 -0.00035 0.00194 -0.00269 -0.00076 2.67884 R15 2.85560 -0.00425 0.00149 -0.01362 -0.01213 2.84346 R16 2.72289 0.00047 -0.00108 0.00116 0.00010 2.72299 R17 2.85030 -0.00421 0.00193 -0.01370 -0.01177 2.83853 R18 2.70692 0.00016 0.00427 -0.00310 0.00090 2.70782 R19 2.84666 -0.00428 0.00017 -0.01336 -0.01319 2.83347 R20 2.74559 -0.00223 0.00325 -0.00759 -0.00418 2.74141 R21 2.84832 -0.00430 -0.00052 -0.01309 -0.01361 2.83471 R22 2.84395 -0.00368 0.00060 -0.01147 -0.01088 2.83307 R23 2.10167 -0.00925 0.01567 -0.01838 -0.00270 2.09897 R24 2.11172 -0.00881 0.01677 -0.01793 -0.00117 2.11055 R25 2.10950 -0.00805 0.01653 -0.01663 -0.00010 2.10940 R26 2.10434 -0.00904 0.01598 -0.01802 -0.00204 2.10230 R27 2.10978 -0.00836 0.01663 -0.01713 -0.00050 2.10928 R28 2.10530 -0.00914 0.01616 -0.01830 -0.00214 2.10316 R29 2.10897 -0.00898 0.01660 -0.01803 -0.00144 2.10753 R30 2.10324 -0.00945 0.01597 -0.01874 -0.00277 2.10047 R31 2.10775 -0.00837 0.01633 -0.01718 -0.00085 2.10690 R32 2.10693 -0.00880 0.01634 -0.01771 -0.00137 2.10555 R33 2.10721 -0.00918 0.01633 -0.01852 -0.00219 2.10502 R34 2.10989 -0.00806 0.01658 -0.01662 -0.00004 2.10984 R35 2.10484 -0.00899 0.01605 -0.01811 -0.00205 2.10279 R36 2.10709 -0.00926 0.01626 -0.01866 -0.00239 2.10469 R37 2.10890 -0.00813 0.01649 -0.01669 -0.00020 2.10870 A1 1.66729 0.00436 0.00578 0.03969 0.04286 1.71015 A2 1.84255 -0.00045 -0.00359 -0.01035 -0.01286 1.82969 A3 1.83629 0.00000 0.00181 0.00494 0.00581 1.84210 A4 2.46668 -0.00065 0.00222 0.00178 0.00295 2.46963 A5 2.37201 -0.00220 -0.00087 -0.01147 -0.01218 2.35983 A6 1.74854 -0.00235 -0.00184 -0.01187 -0.01343 1.73511 A7 1.47849 -0.00109 -0.00006 -0.00238 -0.00283 1.47566 A8 1.88529 -0.00010 0.00142 -0.00010 0.00060 1.88589 A9 1.51442 -0.00048 -0.00249 -0.00404 -0.00479 1.50963 A10 1.54451 -0.00193 -0.00224 -0.01863 -0.01861 1.52590 A11 2.12912 -0.00197 -0.00298 -0.02161 -0.02249 2.10664 A12 2.53617 -0.00103 -0.00024 -0.00909 -0.00776 2.52841 A13 2.03747 0.00018 -0.00020 0.00344 0.00432 2.04179 A14 2.51584 -0.00059 0.00060 -0.00446 -0.00414 2.51171 A15 1.91351 0.00007 -0.00031 -0.00013 -0.00072 1.91279 A16 1.49061 -0.00021 -0.00138 -0.00483 -0.00648 1.48413 A17 1.69790 -0.00030 -0.00279 -0.00844 -0.01149 1.68640 A18 2.31900 -0.00071 -0.00158 -0.00957 -0.01134 2.30766 A19 1.03952 -0.00045 0.00174 -0.00131 0.00050 1.04002 A20 1.03597 -0.00025 0.00279 -0.00046 0.00239 1.03836 A21 1.05213 0.00030 0.00100 0.00100 0.00192 1.05405 A22 1.04111 -0.00018 0.00078 -0.00129 -0.00053 1.04057 A23 1.03329 -0.00041 0.00126 -0.00147 -0.00020 1.03309 A24 2.03165 0.00591 -0.01148 0.04276 0.02222 2.05387 A25 1.60952 0.00194 0.00576 0.05646 0.05320 1.66272 A26 1.97032 -0.01085 -0.00481 -0.03305 -0.04960 1.92072 A27 2.18676 0.00609 0.00125 0.01291 0.00189 2.18865 A28 2.17472 -0.00062 -0.00417 -0.00853 -0.01276 2.16196 A29 1.88709 0.00072 -0.00165 0.00236 0.00052 1.88761 A30 2.19137 -0.00014 0.00403 0.00621 0.01058 2.20195 A31 2.20415 -0.00056 -0.00228 -0.00828 -0.01079 2.19336 A32 2.19541 -0.00033 -0.00121 -0.00501 -0.00622 2.18919 A33 1.87283 -0.00071 0.00254 -0.00322 -0.00057 1.87226 A34 2.18868 0.00022 0.00080 0.00226 0.00309 2.19177 A35 2.20901 0.00056 -0.00266 0.00254 -0.00039 2.20862 A36 2.11146 -0.00043 0.00019 -0.00417 -0.00399 2.10748 A37 1.88693 0.00012 -0.00021 0.00106 0.00077 1.88769 A38 2.21226 0.00032 0.00214 0.00521 0.00771 2.21997 A39 2.18248 -0.00046 -0.00206 -0.00644 -0.00881 2.17368 A40 2.14706 -0.00063 -0.00172 -0.01031 -0.01200 2.13506 A41 1.88597 -0.00037 -0.00198 -0.00067 -0.00255 1.88341 A42 2.21709 0.00012 -0.00146 -0.00354 -0.00530 2.21179 A43 2.17649 0.00028 0.00370 0.00480 0.00862 2.18511 A44 2.21060 -0.00003 -0.00139 0.00133 -0.00008 2.21051 A45 1.88769 0.00022 0.00134 0.00039 0.00171 1.88940 A46 2.21557 0.00040 0.00078 0.00314 0.00397 2.21954 A47 2.17804 -0.00060 -0.00190 -0.00341 -0.00538 2.17266 A48 1.94144 0.00037 0.00464 -0.00033 0.00425 1.94570 A49 1.94254 -0.00024 0.00376 -0.00415 -0.00042 1.94211 A50 1.91170 0.00099 0.00074 0.00603 0.00675 1.91844 A51 1.88084 -0.00020 -0.00409 0.00026 -0.00389 1.87695 A52 1.89588 -0.00053 -0.00223 -0.00064 -0.00291 1.89297 A53 1.89003 -0.00044 -0.00304 -0.00124 -0.00429 1.88575 A54 1.93355 0.00038 0.00376 -0.00013 0.00359 1.93714 A55 1.92329 0.00067 0.00239 0.00258 0.00493 1.92822 A56 1.94096 0.00038 0.00440 0.00037 0.00471 1.94567 A57 1.89071 -0.00065 -0.00332 -0.00288 -0.00622 1.88449 A58 1.88302 -0.00037 -0.00439 0.00059 -0.00385 1.87917 A59 1.89077 -0.00048 -0.00310 -0.00068 -0.00383 1.88693 A60 1.93644 0.00012 0.00352 -0.00179 0.00169 1.93814 A61 1.93812 0.00105 0.00438 0.00539 0.00971 1.94783 A62 1.90956 0.00056 0.00072 0.00214 0.00284 1.91240 A63 1.89387 -0.00042 -0.00303 0.00051 -0.00261 1.89126 A64 1.88945 -0.00070 -0.00347 -0.00488 -0.00834 1.88111 A65 1.89528 -0.00066 -0.00231 -0.00167 -0.00401 1.89126 A66 1.93323 0.00060 0.00333 0.00180 0.00508 1.93831 A67 1.93871 -0.00008 0.00381 -0.00238 0.00139 1.94011 A68 1.91225 0.00149 0.00130 0.00833 0.00960 1.92185 A69 1.89474 -0.00025 -0.00259 0.00019 -0.00245 1.89229 A70 1.89209 -0.00111 -0.00323 -0.00540 -0.00867 1.88342 A71 1.89172 -0.00072 -0.00280 -0.00281 -0.00563 1.88609 A72 1.93457 0.00091 0.00361 0.00484 0.00838 1.94295 A73 1.95503 0.00051 0.00594 0.00010 0.00597 1.96100 A74 1.89997 0.00040 -0.00066 0.00134 0.00069 1.90065 A75 1.88788 -0.00045 -0.00326 0.00127 -0.00214 1.88575 A76 1.90097 -0.00067 -0.00190 -0.00301 -0.00491 1.89606 A77 1.88412 -0.00079 -0.00394 -0.00493 -0.00885 1.87526 A78 1.81203 -0.00463 -0.03661 0.00156 -0.04051 1.77153 D1 -0.50590 0.00396 0.02350 0.12388 0.14984 -0.35606 D2 1.42203 0.00521 0.02627 0.13487 0.16191 1.58394 D3 -2.04435 0.00329 0.02443 0.11698 0.14254 -1.90180 D4 -2.15547 0.00170 0.01955 0.10352 0.12490 -2.03056 D5 -3.12146 0.00339 0.01976 0.11099 0.13315 -2.98831 D6 -3.10556 0.00404 0.02179 0.11969 0.14274 -2.96282 D7 -2.53786 0.00409 0.02407 0.12276 0.14770 -2.39017 D8 -0.30285 0.00139 0.00369 0.03740 0.04392 -0.25893 D9 -2.19418 0.00026 0.00514 0.03365 0.04123 -2.15295 D10 1.52948 0.00121 0.00516 0.04073 0.04802 1.57751 D11 2.16603 0.00084 0.00608 0.04006 0.04814 2.21417 D12 2.41415 0.00136 0.00706 0.04819 0.05750 2.47166 D13 1.73692 0.00323 0.00948 0.07286 0.08286 1.81977 D14 1.21298 0.00236 0.00650 0.05479 0.06265 1.27564 D15 1.16895 0.00173 -0.00129 0.00484 0.00262 1.17157 D16 -0.48660 -0.00266 -0.00656 -0.03506 -0.04038 -0.52698 D17 -2.52515 -0.00137 -0.00575 -0.02590 -0.03166 -2.55681 D18 -2.76315 -0.00077 -0.00374 -0.01116 -0.01499 -2.77814 D19 2.79165 -0.00112 -0.00390 -0.01223 -0.01611 2.77555 D20 2.31873 0.00297 0.00692 0.02385 0.02973 2.34847 D21 0.62625 -0.00152 0.00026 -0.01670 -0.01623 0.61002 D22 -1.26940 -0.00071 -0.00039 -0.00974 -0.01004 -1.27943 D23 -2.79148 -0.00042 0.00243 0.00005 0.00275 -2.78873 D24 2.76384 0.00014 0.00131 0.00128 0.00277 2.76661 D25 -2.07408 0.00161 0.00660 0.02272 0.02771 -2.04637 D26 1.69766 -0.00031 0.00005 -0.00612 -0.00612 1.69154 D27 -0.19433 0.00019 -0.00037 -0.00030 -0.00032 -0.19465 D28 2.80828 0.00042 0.00089 0.00729 0.00849 2.81678 D29 -2.76695 0.00062 0.00181 0.00737 0.00950 -2.75745 D30 -0.96922 0.00082 0.00089 0.00619 0.00563 -0.96358 D31 -2.98621 -0.00289 -0.00714 -0.04386 -0.04916 -3.03537 D32 0.90406 -0.00016 -0.00388 -0.00869 -0.01253 0.89154 D33 -2.74488 -0.00050 -0.00249 -0.00627 -0.00886 -2.75373 D34 2.79757 0.00008 -0.00272 -0.00417 -0.00704 2.79053 D35 0.06095 0.00164 0.00254 0.01149 0.01269 0.07364 D36 -1.57158 -0.00269 -0.00393 -0.03162 -0.03377 -1.60535 D37 1.91750 -0.00013 -0.00280 -0.00668 -0.00933 1.90816 D38 -2.80706 0.00023 -0.00158 -0.00235 -0.00414 -2.81120 D39 2.73985 -0.00014 -0.00079 -0.00375 -0.00476 2.73509 D40 1.39425 -0.00016 0.00028 -0.17121 -0.17282 1.22143 D41 -1.59048 0.00305 -0.04308 -0.01790 -0.05385 -1.64433 D42 0.09253 -0.00689 -0.04679 -0.18493 -0.22727 -0.13474 D43 0.89098 0.00444 0.04939 0.15199 0.19532 1.08630 D44 0.05012 -0.00012 -0.00269 -0.00438 -0.00712 0.04300 D45 3.03024 0.00037 0.00103 0.00574 0.00682 3.03706 D46 -3.05694 -0.00061 -0.00506 -0.01285 -0.01805 -3.07499 D47 -0.07681 -0.00012 -0.00134 -0.00273 -0.00412 -0.08093 D48 0.00270 0.00031 0.00335 0.00578 0.00918 0.01188 D49 -3.07515 0.00011 0.00015 0.00389 0.00405 -3.07110 D50 3.10943 0.00081 0.00597 0.01470 0.02058 3.13001 D51 0.03158 0.00062 0.00277 0.01281 0.01545 0.04704 D52 1.18593 0.00026 0.00229 0.00883 0.01098 1.19691 D53 -0.91174 0.00043 0.00194 0.01154 0.01332 -0.89842 D54 -3.00120 0.00049 0.00289 0.01178 0.01453 -2.98667 D55 -0.35344 0.00017 0.00014 0.00711 0.00732 -0.34612 D56 -2.45110 0.00034 -0.00021 0.00982 0.00966 -2.44144 D57 1.74262 0.00039 0.00074 0.01005 0.01087 1.75349 D58 2.82888 -0.00044 -0.00272 -0.00315 -0.00580 2.82309 D59 0.73122 -0.00027 -0.00308 -0.00045 -0.00346 0.72776 D60 -1.35824 -0.00021 -0.00213 -0.00021 -0.00225 -1.36049 D61 -0.08406 -0.00012 0.00100 0.00118 0.00225 -0.08181 D62 3.11461 0.00025 0.00389 0.00457 0.00855 3.12316 D63 -3.06176 -0.00057 -0.00326 -0.00904 -0.01227 -3.07403 D64 0.13691 -0.00020 -0.00038 -0.00565 -0.00597 0.13093 D65 -1.06243 -0.00001 0.00240 0.00470 0.00706 -1.05537 D66 3.12862 0.00012 0.00263 0.00670 0.00931 3.13793 D67 1.03164 0.00004 0.00217 0.00560 0.00775 1.03939 D68 0.60620 -0.00006 -0.00150 0.00131 -0.00022 0.60599 D69 -1.48593 0.00008 -0.00126 0.00331 0.00203 -1.48390 D70 2.70027 -0.00001 -0.00173 0.00221 0.00047 2.70074 D71 -2.72768 0.00040 0.00357 0.01284 0.01645 -2.71123 D72 1.46337 0.00053 0.00381 0.01484 0.01870 1.48207 D73 -0.63361 0.00045 0.00335 0.01375 0.01714 -0.61648 D74 0.08631 0.00032 0.00082 0.00245 0.00322 0.08953 D75 3.13916 0.00074 0.00385 0.00981 0.01353 -3.13049 D76 -3.11114 -0.00001 -0.00188 -0.00040 -0.00220 -3.11334 D77 -0.05829 0.00040 0.00115 0.00697 0.00811 -0.05018 D78 0.63070 0.00012 0.00074 0.00360 0.00430 0.63500 D79 -1.47712 -0.00014 -0.00061 0.00052 -0.00016 -1.47727 D80 2.71425 -0.00033 -0.00092 -0.00218 -0.00316 2.71109 D81 2.16563 0.00025 0.00066 0.00832 0.00906 2.17469 D82 0.05782 -0.00000 -0.00068 0.00525 0.00460 0.06242 D83 -2.03400 -0.00019 -0.00099 0.00255 0.00160 -2.03240 D84 -0.90969 0.00066 0.00395 0.01193 0.01591 -0.89378 D85 -3.01750 0.00041 0.00260 0.00886 0.01145 -3.00605 D86 1.17386 0.00021 0.00229 0.00616 0.00844 1.18231 D87 -0.05505 -0.00040 -0.00259 -0.00515 -0.00774 -0.06279 D88 3.02451 -0.00016 0.00068 -0.00302 -0.00237 3.02214 D89 -3.11047 -0.00079 -0.00515 -0.01179 -0.01698 -3.12746 D90 -0.03091 -0.00055 -0.00189 -0.00965 -0.01161 -0.04253 D91 1.00985 0.00025 0.00027 0.00059 0.00077 1.01063 D92 -1.09729 0.00022 -0.00114 0.00073 -0.00050 -1.09779 D93 3.09638 0.00020 -0.00085 0.00033 -0.00061 3.09577 D94 2.62778 -0.00041 -0.00129 -0.00889 -0.01015 2.61763 D95 0.52063 -0.00044 -0.00270 -0.00875 -0.01142 0.50921 D96 -1.56888 -0.00046 -0.00241 -0.00915 -0.01154 -1.58041 D97 -0.61649 0.00004 0.00182 -0.00073 0.00116 -0.61532 D98 -2.72363 0.00000 0.00042 -0.00058 -0.00011 -2.72374 D99 1.47004 -0.00001 0.00070 -0.00098 -0.00022 1.46982 D100 1.38771 -0.00010 -0.00089 -0.01275 -0.01357 1.37414 D101 -0.72271 -0.00051 -0.00309 -0.01784 -0.02092 -0.74363 D102 -2.80495 -0.00011 -0.00144 -0.01265 -0.01405 -2.81900 D103 -0.26192 -0.00017 0.00172 -0.01612 -0.01439 -0.27631 D104 -2.37234 -0.00058 -0.00047 -0.02120 -0.02175 -2.39408 D105 1.82860 -0.00018 0.00117 -0.01601 -0.01487 1.81373 D106 2.95344 -0.00044 -0.00216 -0.01849 -0.02062 2.93283 D107 0.84303 -0.00085 -0.00435 -0.02357 -0.02797 0.81506 D108 -1.23922 -0.00044 -0.00270 -0.01839 -0.02109 -1.26031 Item Value Threshold Converged? Maximum Force 0.089480 0.000450 NO RMS Force 0.006664 0.000300 NO Maximum Displacement 0.391518 0.001800 NO RMS Displacement 0.050389 0.001200 NO Predicted change in Energy=-9.919034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.091207 -2.117692 10.845300 2 16 0 1.512787 0.154466 10.938936 3 16 0 3.450151 0.755605 11.329029 4 16 0 4.866467 -1.594268 9.851355 5 16 0 3.256869 -2.830592 10.461755 6 8 0 0.668142 -2.548362 12.436804 7 6 0 0.685211 -2.593211 8.565786 8 6 0 0.400630 -3.767239 9.387875 9 6 0 -0.731448 -3.443664 10.218545 10 6 0 -1.068310 -2.068429 9.998327 11 6 0 -0.218787 -1.565692 8.935275 12 6 0 1.732094 -2.495614 7.489392 13 6 0 1.040591 -5.117496 9.234507 14 6 0 -1.409014 -4.335909 11.215056 15 6 0 -2.172273 -1.298192 10.660284 16 6 0 -0.357693 -0.212008 8.306120 17 1 0 2.508716 -3.281249 7.604921 18 1 0 2.248399 -1.505588 7.514815 19 1 0 1.257670 -2.612501 6.485765 20 1 0 2.102548 -5.021452 8.917240 21 1 0 0.503532 -5.718779 8.462568 22 1 0 1.023828 -5.687345 10.190349 23 1 0 -1.440783 -3.859310 12.222848 24 1 0 -0.890535 -5.314802 11.306858 25 1 0 -2.460053 -4.523906 10.894074 26 1 0 -1.910503 -0.218727 10.747998 27 1 0 -2.382732 -1.693350 11.680282 28 1 0 -3.109427 -1.376470 10.058499 29 1 0 0.524329 0.032491 7.673297 30 1 0 -0.474301 0.596891 9.062781 31 1 0 -1.270414 -0.203716 7.664204 32 16 0 4.237511 0.121654 9.437899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.312833 0.000000 3 S 3.748926 2.065653 0.000000 4 S 3.938843 3.935489 3.116308 0.000000 5 S 2.312017 3.489999 3.694635 2.119407 0.000000 6 O 1.702159 3.203484 4.459029 5.022028 3.268330 7 C 2.363712 3.723768 5.147327 4.487033 3.203821 8 C 2.306944 4.361473 5.789972 4.988017 3.191963 9 C 2.339465 4.301405 6.029329 5.906923 4.042485 10 C 2.320196 3.533846 5.492034 5.955502 4.416201 11 C 2.380963 3.157839 4.957780 5.167187 4.001287 12 C 3.437394 4.355499 5.316480 4.026858 3.357393 13 C 3.405296 5.560722 6.684783 5.237457 3.412910 14 C 3.362783 5.364385 7.039033 6.982688 4.960232 15 C 3.369883 3.970834 6.023036 7.091254 5.644754 16 C 3.489753 3.250341 4.957210 5.620519 4.956692 17 H 3.723339 4.889955 5.572384 3.667609 2.987360 18 H 3.578533 3.875759 4.594065 3.510208 3.384834 19 H 4.390682 5.248992 6.293514 5.038592 4.455654 20 H 3.629332 5.587951 6.403682 4.500822 2.918535 21 H 4.357821 6.453371 7.669212 6.162427 4.463097 22 H 3.629866 5.909841 6.978197 5.624417 3.636093 23 H 3.367765 5.146105 6.783626 7.108852 5.121293 24 H 3.789704 5.985333 7.462700 7.007420 4.907796 25 H 4.289953 6.137803 7.936809 7.959141 5.978078 26 H 3.553281 3.448861 5.479374 6.973049 5.797026 27 H 3.597988 4.374824 6.335873 7.477010 5.880751 28 H 4.337487 4.948110 7.013420 7.981555 6.542692 29 H 3.873789 3.414135 4.737901 5.122933 4.841437 30 H 3.605156 2.768432 4.534578 5.826391 5.256082 31 H 4.399992 4.312582 6.052683 6.661724 5.934901 32 S 4.110313 3.110999 2.144342 1.873745 3.275010 6 7 8 9 10 6 O 0.000000 7 C 3.871315 0.000000 8 C 3.294418 1.461218 0.000000 9 C 2.771478 2.337051 1.440942 0.000000 10 C 3.031794 2.324308 2.327314 1.432914 0.000000 11 C 3.743393 1.417579 2.331380 2.331605 1.450694 12 C 5.060796 1.504697 2.644629 3.796856 3.784112 13 C 4.122363 2.635431 1.502088 2.628720 3.785194 14 C 3.000428 3.800185 2.633777 1.499410 2.595761 15 C 3.575878 3.772163 3.786165 2.621862 1.500062 16 C 4.855249 2.612509 3.792745 3.773680 2.610525 17 H 5.222253 2.172977 2.803416 4.166062 4.471514 18 H 5.273573 2.175091 3.469535 4.466071 4.181529 19 H 5.980512 2.157445 3.238855 4.310576 4.247856 20 H 4.534427 2.833499 2.165889 3.494903 4.465807 21 H 5.086570 3.132544 2.162242 3.128063 4.260786 22 H 3.876375 3.511058 2.172360 2.848841 4.184551 23 H 2.492374 4.415536 3.381766 2.166367 2.880015 24 H 3.370378 4.171751 2.782903 2.170459 3.504682 25 H 4.008540 4.363622 3.320344 2.147403 2.961195 26 H 3.863765 4.139802 4.447832 3.474293 2.166263 27 H 3.257485 4.463420 4.159717 2.815495 2.167340 28 H 4.615160 4.255342 4.299536 3.154947 2.156058 29 H 5.419638 2.777900 4.170495 4.487640 3.515128 30 H 4.752034 3.430484 4.462826 4.210463 2.886524 31 H 5.659777 3.216676 4.296757 4.160818 2.994349 32 S 5.372412 4.555207 5.463300 6.165343 5.767346 11 12 13 14 15 11 C 0.000000 12 C 2.600243 0.000000 13 C 3.780329 3.224573 0.000000 14 C 3.779966 5.209013 3.245615 0.000000 15 C 2.619794 5.170344 5.190609 3.180890 0.000000 16 C 1.499197 3.201423 5.184681 5.154973 3.164583 17 H 3.486008 1.110726 2.860550 5.430837 5.931224 18 H 2.847513 1.116857 4.178759 5.922767 5.429488 19 H 3.045625 1.116247 3.725279 5.696273 5.560443 20 H 4.163075 2.925037 1.112491 4.252175 5.930848 21 H 4.241854 3.584023 1.116182 3.625790 5.615289 22 H 4.484120 4.240750 1.112943 2.965657 5.449822 23 H 4.190715 5.859386 4.082943 1.115258 3.088042 24 H 4.486812 5.422089 2.839510 1.111521 4.265450 25 H 4.196570 5.768875 3.919314 1.114924 3.246953 26 H 2.821734 5.391775 5.915873 4.173826 1.114209 27 H 3.497717 5.927814 5.424549 2.854414 1.113929 28 H 3.106966 5.594025 5.647734 3.603791 1.116482 29 H 2.167717 2.807816 5.406133 5.946830 4.238451 30 H 2.181355 4.111850 5.914272 5.462462 3.004408 31 H 2.139280 3.781323 5.652595 5.450025 3.314773 32 S 4.791488 4.113865 6.140876 7.410222 6.677988 16 17 18 19 20 16 C 0.000000 17 H 4.257725 0.000000 18 H 3.015167 1.796902 0.000000 19 H 3.418400 1.806890 1.807138 0.000000 20 H 5.436635 2.217084 3.788056 3.525469 0.000000 21 H 5.575904 3.270760 4.657657 3.758381 1.802732 22 H 5.953002 3.831270 5.113233 4.820092 1.796624 23 H 5.460462 6.103928 6.427725 6.461446 4.983253 24 H 5.943640 5.421677 6.224357 5.929599 3.841207 25 H 5.450678 6.086986 6.534460 6.075205 4.997275 26 H 2.893792 6.227959 5.422726 5.825299 6.520922 27 H 4.204774 6.561727 6.231673 6.409397 6.231244 28 H 3.463935 6.419639 5.932395 5.776135 6.461660 29 H 1.112748 3.863074 2.315863 2.990653 5.438796 30 H 1.113755 5.105263 3.772229 4.465527 6.182807 31 H 1.115878 4.874069 3.754895 3.685400 6.013115 32 S 4.744276 4.234181 3.209787 5.007011 5.592914 21 22 23 24 25 21 H 0.000000 22 H 1.804695 0.000000 23 H 4.623601 3.680634 0.000000 24 H 3.193212 2.247257 1.805621 0.000000 25 H 4.015318 3.739819 1.801732 1.805351 0.000000 26 H 6.426611 6.231136 3.955966 5.227107 4.342569 27 H 5.906631 5.456789 2.423433 3.934592 2.938732 28 H 5.869933 5.973678 3.692326 4.689600 3.320576 29 H 5.805211 6.269097 6.301284 6.618017 6.327771 30 H 6.419041 6.558004 5.547777 6.336975 5.789595 31 H 5.848092 6.458726 5.845821 6.287800 5.523707 32 S 7.000323 6.681198 7.473087 7.703565 8.280038 26 27 28 29 30 26 H 0.000000 27 H 1.807393 0.000000 28 H 1.803662 1.805181 0.000000 29 H 3.930051 5.242658 4.569304 0.000000 30 H 2.359632 3.967194 3.439403 1.801797 0.000000 31 H 3.149559 4.425510 3.238822 1.810243 1.797438 32 S 6.295260 7.221505 7.523764 4.112115 4.750552 31 32 31 H 0.000000 32 S 5.795610 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.478910 -0.107893 -0.533861 2 16 0 1.016505 -1.819140 -0.104254 3 16 0 2.985542 -1.534804 -0.660103 4 16 0 3.077942 1.533210 -0.121471 5 16 0 1.051993 1.612499 -0.738829 6 8 0 -1.099015 -0.449423 -2.081818 7 6 0 -1.012110 0.812248 1.577105 8 6 0 -1.863883 1.391727 0.540840 9 6 0 -2.703988 0.334933 0.037129 10 6 0 -2.305189 -0.890010 0.664599 11 6 0 -1.292484 -0.575173 1.654457 12 6 0 -0.029947 1.558314 2.438994 13 6 0 -1.978444 2.854854 0.220839 14 6 0 -3.760161 0.443268 -1.021640 15 6 0 -2.894214 -2.249942 0.432601 16 6 0 -0.722892 -1.561411 2.629387 17 1 0 0.248749 2.533888 1.987004 18 1 0 0.910265 0.972712 2.581967 19 1 0 -0.474856 1.749026 3.444824 20 1 0 -1.002516 3.370650 0.359237 21 1 0 -2.724690 3.344001 0.891447 22 1 0 -2.300285 3.017746 -0.832027 23 1 0 -3.574769 -0.282326 -1.848044 24 1 0 -3.800912 1.465633 -1.455910 25 1 0 -4.756877 0.209184 -0.580260 26 1 0 -2.131538 -3.047827 0.584805 27 1 0 -3.298425 -2.342015 -0.601312 28 1 0 -3.730703 -2.433346 1.148966 29 1 0 0.178784 -1.153128 3.137809 30 1 0 -0.439291 -2.522392 2.143036 31 1 0 -1.494084 -1.792375 3.402111 32 16 0 3.398105 -0.048950 0.829941 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4353684 0.2289171 0.2087904 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2290.5055435738 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39891 LenP2D= 83117. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.23D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999596 -0.027673 -0.004129 0.004972 Ang= -3.26 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20877132. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1745. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1075 713. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1745. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1248 145. Error on total polarization charges = 0.01965 SCF Done: E(RMN15L) = -2534.01560250 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0241 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39891 LenP2D= 83117. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.006702019 0.004467230 0.004234185 2 16 -0.000599684 -0.000618184 0.005786901 3 16 0.000819173 -0.000737042 -0.011536414 4 16 0.022977877 -0.058419013 0.018043261 5 16 -0.003751210 -0.002383745 -0.005151599 6 8 -0.001152823 0.000415789 -0.001426317 7 6 -0.000940542 -0.003792475 -0.000705966 8 6 0.001031150 -0.000943799 -0.002331496 9 6 0.000911382 -0.000110777 0.001020698 10 6 0.000001523 0.001438766 -0.002072808 11 6 -0.001338364 0.001530527 0.000724468 12 6 0.006034395 0.001978843 -0.005521948 13 6 0.003943761 -0.006692937 -0.000119307 14 6 -0.003086917 -0.004674925 0.005220062 15 6 -0.005176935 0.003480068 0.004519203 16 6 -0.000689454 0.006840558 -0.003373508 17 1 -0.005871013 0.005524494 -0.001091262 18 1 -0.004302418 -0.008186914 -0.000171989 19 1 0.003467493 0.000921381 0.006937593 20 1 -0.008034954 -0.000794772 0.002255665 21 1 0.004032607 0.004481134 0.005431891 22 1 -0.000176408 0.004194390 -0.007169604 23 1 -0.000077169 -0.003536367 -0.007702986 24 1 -0.004012475 0.007407735 -0.000510456 25 1 0.007410028 0.001187912 0.002411631 26 1 -0.002035072 -0.007862568 -0.000554337 27 1 0.001552263 0.002993413 -0.007788911 28 1 0.006323978 0.000964324 0.004478376 29 1 -0.006358639 -0.001411928 0.004941006 30 1 0.000167153 -0.006627818 -0.005889961 31 1 0.006663637 -0.000255335 0.003891999 32 16 -0.024434361 0.059222034 -0.006778068 ------------------------------------------------------------------- Cartesian Forces: Max 0.059222034 RMS 0.010251572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062283418 RMS 0.004831831 Search for a local minimum. Step number 5 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.25D-02 DEPred=-9.92D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-01 DXNew= 1.4270D+00 1.7191D+00 Trust test= 1.26D+00 RLast= 5.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00765 0.00806 0.00842 0.00851 Eigenvalues --- 0.00901 0.01505 0.01928 0.02022 0.02398 Eigenvalues --- 0.02912 0.02977 0.03941 0.04102 0.04320 Eigenvalues --- 0.04582 0.04763 0.04895 0.05109 0.05702 Eigenvalues --- 0.05751 0.05764 0.05804 0.05844 0.05896 Eigenvalues --- 0.05925 0.05932 0.05972 0.06034 0.06107 Eigenvalues --- 0.07094 0.07871 0.08439 0.09041 0.09383 Eigenvalues --- 0.09799 0.14615 0.15795 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16027 0.16438 0.18731 0.20417 Eigenvalues --- 0.21421 0.22027 0.22101 0.22609 0.23118 Eigenvalues --- 0.23273 0.23677 0.23750 0.30978 0.31374 Eigenvalues --- 0.32410 0.32722 0.33045 0.33151 0.33489 Eigenvalues --- 0.34334 0.36665 0.38299 0.41550 0.51425 Eigenvalues --- 0.57462 0.57531 0.57597 0.57657 0.57657 Eigenvalues --- 0.57713 0.57772 0.57818 0.57864 0.57914 Eigenvalues --- 0.57959 0.57979 0.58030 0.58232 0.87782 RFO step: Lambda=-6.14851245D-03 EMin= 2.59548634D-03 Quartic linear search produced a step of 1.38496. Iteration 1 RMS(Cart)= 0.05480873 RMS(Int)= 0.01514834 Iteration 2 RMS(Cart)= 0.02145593 RMS(Int)= 0.00533232 Iteration 3 RMS(Cart)= 0.00093399 RMS(Int)= 0.00522033 Iteration 4 RMS(Cart)= 0.00001491 RMS(Int)= 0.00522032 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00522032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37062 0.00049 0.02516 -0.01314 0.01187 4.38249 R2 4.36908 -0.00076 0.00862 -0.01725 -0.00960 4.35948 R3 3.21661 -0.00115 -0.00775 0.00043 -0.00732 3.20930 R4 4.46677 0.00124 -0.01300 0.04625 0.03310 4.49987 R5 4.35949 0.00076 0.00217 0.01787 0.01981 4.37930 R6 4.42095 -0.00073 -0.00798 -0.00760 -0.01538 4.40557 R7 4.38453 -0.00001 -0.01642 0.01269 -0.00377 4.38076 R8 4.49937 0.00118 -0.00874 0.03301 0.02405 4.52341 R9 3.90352 -0.00247 -0.04292 0.00837 -0.03465 3.86887 R10 4.05222 -0.00776 -0.02833 -0.05101 -0.07488 3.97734 R11 4.00510 -0.00103 -0.02288 0.00536 -0.01847 3.98663 R12 3.54086 0.06228 0.09645 0.02938 0.12346 3.66432 R13 2.76130 -0.00172 -0.00819 -0.00560 -0.01316 2.74815 R14 2.67884 0.00076 -0.00105 0.00500 0.00404 2.68287 R15 2.84346 -0.00056 -0.01680 0.01041 -0.00639 2.83708 R16 2.72299 0.00056 0.00014 0.00030 0.00035 2.72333 R17 2.83853 -0.00121 -0.01630 0.00561 -0.01069 2.82785 R18 2.70782 0.00084 0.00125 0.00490 0.00537 2.71319 R19 2.83347 -0.00073 -0.01827 0.00910 -0.00917 2.82430 R20 2.74141 -0.00153 -0.00578 0.00022 -0.00471 2.73671 R21 2.83471 -0.00042 -0.01885 0.01143 -0.00742 2.82729 R22 2.83307 -0.00111 -0.01507 0.00448 -0.01058 2.82249 R23 2.09897 -0.00813 -0.00374 -0.01239 -0.01614 2.08283 R24 2.11055 -0.00924 -0.00162 -0.01755 -0.01916 2.09139 R25 2.10940 -0.00781 -0.00014 -0.01329 -0.01342 2.09598 R26 2.10230 -0.00838 -0.00282 -0.01370 -0.01652 2.08578 R27 2.10928 -0.00811 -0.00069 -0.01383 -0.01452 2.09476 R28 2.10316 -0.00831 -0.00297 -0.01320 -0.01617 2.08699 R29 2.10753 -0.00848 -0.00199 -0.01406 -0.01605 2.09148 R30 2.10047 -0.00844 -0.00383 -0.01314 -0.01697 2.08350 R31 2.10690 -0.00787 -0.00118 -0.01300 -0.01417 2.09273 R32 2.10555 -0.00814 -0.00190 -0.01313 -0.01503 2.09052 R33 2.10502 -0.00849 -0.00304 -0.01386 -0.01690 2.08812 R34 2.10984 -0.00779 -0.00006 -0.01316 -0.01322 2.09663 R35 2.10279 -0.00816 -0.00284 -0.01298 -0.01583 2.08696 R36 2.10469 -0.00883 -0.00332 -0.01515 -0.01847 2.08622 R37 2.10870 -0.00770 -0.00027 -0.01262 -0.01289 2.09581 A1 1.71015 0.00357 0.05936 0.02861 0.08003 1.79018 A2 1.82969 0.00001 -0.01781 -0.00500 -0.02050 1.80919 A3 1.84210 -0.00019 0.00805 0.00870 0.01443 1.85653 A4 2.46963 -0.00094 0.00409 0.00055 0.00206 2.47169 A5 2.35983 -0.00202 -0.01687 -0.01188 -0.02738 2.33245 A6 1.73511 -0.00226 -0.01860 -0.01234 -0.02907 1.70604 A7 1.47566 -0.00123 -0.00392 0.00029 -0.00380 1.47186 A8 1.88589 -0.00036 0.00083 -0.00474 -0.00506 1.88083 A9 1.50963 -0.00015 -0.00663 0.00299 -0.00003 1.50961 A10 1.52590 -0.00137 -0.02578 -0.00691 -0.02704 1.49886 A11 2.10664 -0.00148 -0.03114 -0.01051 -0.03648 2.07016 A12 2.52841 -0.00072 -0.01075 -0.00607 -0.01381 2.51460 A13 2.04179 0.00026 0.00599 0.00155 0.00917 2.05096 A14 2.51171 -0.00072 -0.00573 -0.01135 -0.01806 2.49365 A15 1.91279 -0.00003 -0.00099 -0.00411 -0.00612 1.90667 A16 1.48413 -0.00022 -0.00897 -0.00549 -0.01547 1.46866 A17 1.68640 -0.00007 -0.01591 -0.00081 -0.01772 1.66868 A18 2.30766 -0.00048 -0.01571 -0.00330 -0.01982 2.28784 A19 1.04002 -0.00051 0.00069 -0.00589 -0.00495 1.03507 A20 1.03836 -0.00035 0.00331 -0.00717 -0.00368 1.03468 A21 1.05405 0.00024 0.00266 -0.00286 -0.00043 1.05362 A22 1.04057 -0.00020 -0.00074 -0.00607 -0.00677 1.03380 A23 1.03309 -0.00030 -0.00028 -0.00266 -0.00284 1.03025 A24 2.05387 0.00469 0.03077 0.01516 0.01414 2.06801 A25 1.66272 -0.00065 0.07367 0.01943 0.07505 1.73776 A26 1.92072 -0.00649 -0.06870 0.01173 -0.08835 1.83237 A27 2.18865 0.00236 0.00262 -0.01137 -0.04737 2.14129 A28 2.16196 0.00026 -0.01768 0.01694 -0.00083 2.16112 A29 1.88761 0.00063 0.00073 0.00180 0.00203 1.88964 A30 2.20195 -0.00036 0.01465 -0.00662 0.00867 2.21062 A31 2.19336 -0.00027 -0.01495 0.00461 -0.01058 2.18278 A32 2.18919 -0.00009 -0.00862 0.00198 -0.00668 2.18251 A33 1.87226 -0.00046 -0.00080 0.00074 0.00036 1.87262 A34 2.19177 -0.00009 0.00428 -0.00161 0.00299 2.19476 A35 2.20862 0.00056 -0.00054 -0.00013 -0.00161 2.20700 A36 2.10748 -0.00053 -0.00552 -0.00175 -0.00724 2.10023 A37 1.88769 0.00008 0.00106 0.00021 0.00111 1.88880 A38 2.21997 -0.00003 0.01068 -0.00511 0.00644 2.22640 A39 2.17368 -0.00005 -0.01220 0.00589 -0.00706 2.16661 A40 2.13506 -0.00054 -0.01662 -0.00665 -0.02334 2.11171 A41 1.88341 -0.00021 -0.00353 -0.00085 -0.00411 1.87931 A42 2.21179 0.00029 -0.00734 -0.00032 -0.00889 2.20290 A43 2.18511 -0.00006 0.01193 0.00165 0.01428 2.19939 A44 2.21051 0.00036 -0.00011 0.01205 0.01189 2.22241 A45 1.88940 -0.00005 0.00237 -0.00128 0.00099 1.89040 A46 2.21954 0.00028 0.00550 -0.00211 0.00333 2.22287 A47 2.17266 -0.00024 -0.00745 0.00242 -0.00494 2.16772 A48 1.94570 0.00003 0.00589 -0.00100 0.00486 1.95056 A49 1.94211 -0.00010 -0.00059 0.00232 0.00173 1.94384 A50 1.91844 0.00023 0.00934 -0.00460 0.00472 1.92316 A51 1.87695 0.00012 -0.00538 0.00485 -0.00054 1.87641 A52 1.89297 -0.00020 -0.00403 -0.00218 -0.00626 1.88671 A53 1.88575 -0.00010 -0.00594 0.00075 -0.00518 1.88056 A54 1.93714 0.00014 0.00497 0.00078 0.00573 1.94287 A55 1.92822 -0.00011 0.00683 -0.00695 -0.00013 1.92809 A56 1.94567 -0.00007 0.00653 -0.00187 0.00462 1.95030 A57 1.88449 -0.00013 -0.00862 0.00057 -0.00805 1.87644 A58 1.87917 0.00012 -0.00533 0.00588 0.00050 1.87967 A59 1.88693 0.00005 -0.00531 0.00200 -0.00333 1.88361 A60 1.93814 0.00001 0.00235 0.00035 0.00266 1.94080 A61 1.94783 0.00025 0.01344 -0.00287 0.01050 1.95833 A62 1.91240 0.00019 0.00394 -0.00079 0.00312 1.91552 A63 1.89126 -0.00006 -0.00361 0.00113 -0.00255 1.88871 A64 1.88111 -0.00022 -0.01155 0.00166 -0.00989 1.87122 A65 1.89126 -0.00019 -0.00556 0.00070 -0.00492 1.88634 A66 1.93831 0.00008 0.00704 -0.00264 0.00437 1.94268 A67 1.94011 -0.00013 0.00193 -0.00096 0.00094 1.94105 A68 1.92185 0.00076 0.01330 0.00217 0.01541 1.93726 A69 1.89229 -0.00007 -0.00340 -0.00156 -0.00496 1.88733 A70 1.88342 -0.00040 -0.01200 0.00178 -0.01029 1.87313 A71 1.88609 -0.00027 -0.00780 0.00133 -0.00651 1.87957 A72 1.94295 0.00041 0.01160 0.00025 0.01178 1.95473 A73 1.96100 -0.00032 0.00827 -0.00657 0.00163 1.96264 A74 1.90065 -0.00003 0.00095 -0.00321 -0.00225 1.89840 A75 1.88575 0.00006 -0.00296 0.00280 -0.00028 1.88547 A76 1.89606 -0.00020 -0.00680 0.00111 -0.00569 1.89037 A77 1.87526 0.00007 -0.01226 0.00607 -0.00618 1.86908 A78 1.77153 -0.00065 -0.05610 0.03496 -0.03760 1.73393 D1 -0.35606 0.00230 0.20753 -0.03820 0.17367 -0.18239 D2 1.58394 0.00313 0.22424 -0.03484 0.18979 1.77373 D3 -1.90180 0.00150 0.19742 -0.05035 0.14841 -1.75339 D4 -2.03056 0.00022 0.17299 -0.06367 0.11375 -1.91681 D5 -2.98831 0.00199 0.18441 -0.05309 0.13652 -2.85179 D6 -2.96282 0.00238 0.19769 -0.04042 0.15914 -2.80368 D7 -2.39017 0.00230 0.20455 -0.03876 0.16634 -2.22383 D8 -0.25893 0.00192 0.06083 0.10966 0.17673 -0.08220 D9 -2.15295 0.00060 0.05710 0.10512 0.16843 -1.98452 D10 1.57751 0.00162 0.06651 0.11812 0.19037 1.76788 D11 2.21417 0.00111 0.06668 0.11206 0.18384 2.39801 D12 2.47166 0.00166 0.07964 0.11879 0.20339 2.67505 D13 1.81977 0.00284 0.11475 0.12820 0.24306 2.06284 D14 1.27564 0.00237 0.08677 0.12461 0.21498 1.49062 D15 1.17157 0.00201 0.00363 0.02735 0.02784 1.19941 D16 -0.52698 -0.00166 -0.05593 -0.00294 -0.05522 -0.58220 D17 -2.55681 -0.00035 -0.04385 0.00805 -0.03570 -2.59251 D18 -2.77814 -0.00016 -0.02076 0.00970 -0.01125 -2.78939 D19 2.77555 -0.00066 -0.02231 0.00577 -0.01643 2.75911 D20 2.34847 0.00248 0.04118 0.03008 0.06721 2.41568 D21 0.61002 -0.00140 -0.02248 -0.00745 -0.02861 0.58142 D22 -1.27943 -0.00052 -0.01390 0.00037 -0.01341 -1.29284 D23 -2.78873 -0.00054 0.00381 0.00005 0.00466 -2.78407 D24 2.76661 0.00001 0.00384 0.00223 0.00664 2.77325 D25 -2.04637 0.00063 0.03838 0.01116 0.04474 -2.00162 D26 1.69154 -0.00068 -0.00848 -0.01389 -0.02139 1.67015 D27 -0.19465 0.00002 -0.00044 -0.00401 -0.00382 -0.19847 D28 2.81678 -0.00001 0.01176 -0.00515 0.00739 2.82417 D29 -2.75745 0.00019 0.01315 -0.00836 0.00557 -2.75189 D30 -0.96358 0.00063 0.00780 0.01073 0.01468 -0.94890 D31 -3.03537 -0.00190 -0.06808 -0.01918 -0.08132 -3.11669 D32 0.89154 0.00025 -0.01735 0.00333 -0.01404 0.87749 D33 -2.75373 -0.00041 -0.01227 -0.00610 -0.01868 -2.77242 D34 2.79053 0.00024 -0.00975 -0.00075 -0.01107 2.77946 D35 0.07364 0.00150 0.01757 0.02019 0.03386 0.10750 D36 -1.60535 -0.00188 -0.04677 -0.01202 -0.05408 -1.65943 D37 1.90816 0.00033 -0.01293 0.01318 0.00045 1.90861 D38 -2.81120 0.00039 -0.00574 0.00354 -0.00273 -2.81393 D39 2.73509 0.00011 -0.00659 0.00218 -0.00483 2.73027 D40 1.22143 0.00014 -0.23935 -0.02756 -0.26788 0.95355 D41 -1.64433 0.00471 -0.07458 0.05543 0.00596 -1.63837 D42 -0.13474 -0.00097 -0.31476 -0.09422 -0.38415 -0.51889 D43 1.08630 0.00080 0.27051 0.02409 0.28308 1.36938 D44 0.04300 0.00010 -0.00986 0.00376 -0.00623 0.03677 D45 3.03706 0.00015 0.00944 -0.00313 0.00623 3.04328 D46 -3.07499 0.00014 -0.02501 0.01295 -0.01228 -3.08727 D47 -0.08093 0.00019 -0.00571 0.00606 0.00018 -0.08075 D48 0.01188 -0.00003 0.01271 -0.00842 0.00437 0.01625 D49 -3.07110 0.00025 0.00561 0.00953 0.01522 -3.05587 D50 3.13001 -0.00007 0.02850 -0.01774 0.01062 3.14063 D51 0.04704 0.00021 0.02140 0.00021 0.02147 0.06851 D52 1.19691 0.00020 0.01521 0.00605 0.02113 1.21804 D53 -0.89842 0.00009 0.01845 -0.00100 0.01732 -0.88110 D54 -2.98667 0.00013 0.02012 -0.00041 0.01960 -2.96707 D55 -0.34612 0.00013 0.01014 0.00767 0.01782 -0.32830 D56 -2.44144 0.00002 0.01338 0.00062 0.01401 -2.42743 D57 1.75349 0.00005 0.01505 0.00121 0.01629 1.76978 D58 2.82309 0.00016 -0.00803 0.01850 0.01058 2.83367 D59 0.72776 0.00006 -0.00479 0.01145 0.00677 0.73453 D60 -1.36049 0.00009 -0.00311 0.01204 0.00905 -1.35144 D61 -0.08181 -0.00012 0.00312 0.00249 0.00577 -0.07604 D62 3.12316 -0.00013 0.01184 -0.01476 -0.00283 3.12032 D63 -3.07403 -0.00010 -0.01699 0.00963 -0.00731 -3.08133 D64 0.13093 -0.00010 -0.00827 -0.00763 -0.01591 0.11503 D65 -1.05537 -0.00038 0.00978 -0.01031 -0.00063 -1.05600 D66 3.13793 -0.00023 0.01289 -0.00698 0.00583 -3.13943 D67 1.03939 -0.00018 0.01073 -0.00359 0.00706 1.04644 D68 0.60599 0.00017 -0.00030 0.00900 0.00866 0.61464 D69 -1.48390 0.00032 0.00281 0.01234 0.01512 -1.46878 D70 2.70074 0.00038 0.00065 0.01572 0.01635 2.71709 D71 -2.71123 0.00013 0.02279 0.00083 0.02374 -2.68749 D72 1.48207 0.00028 0.02590 0.00417 0.03020 1.51227 D73 -0.61648 0.00033 0.02374 0.00756 0.03143 -0.58505 D74 0.08953 0.00012 0.00446 -0.00769 -0.00335 0.08618 D75 -3.13049 0.00035 0.01874 -0.00110 0.01733 -3.11316 D76 -3.11334 0.00013 -0.00305 0.00851 0.00548 -3.10786 D77 -0.05018 0.00036 0.01123 0.01510 0.02616 -0.02402 D78 0.63500 0.00003 0.00596 0.00868 0.01450 0.64950 D79 -1.47727 -0.00006 -0.00022 0.00897 0.00859 -1.46868 D80 2.71109 -0.00011 -0.00438 0.01044 0.00589 2.71698 D81 2.17469 0.00025 0.01255 0.01712 0.02982 2.20451 D82 0.06242 0.00016 0.00638 0.01741 0.02391 0.08633 D83 -2.03240 0.00011 0.00221 0.01888 0.02121 -2.01119 D84 -0.89378 0.00024 0.02203 -0.00251 0.01957 -0.87422 D85 -3.00605 0.00014 0.01586 -0.00222 0.01366 -2.99239 D86 1.18231 0.00010 0.01170 -0.00074 0.01096 1.19327 D87 -0.06279 -0.00004 -0.01071 0.01010 -0.00057 -0.06336 D88 3.02214 -0.00029 -0.00328 -0.00744 -0.01067 3.01147 D89 -3.12746 -0.00029 -0.02352 0.00374 -0.01990 3.13583 D90 -0.04253 -0.00054 -0.01608 -0.01380 -0.03000 -0.07252 D91 1.01063 0.00031 0.00107 0.00236 0.00313 1.01376 D92 -1.09779 0.00044 -0.00069 0.00678 0.00582 -1.09198 D93 3.09577 0.00036 -0.00085 0.00431 0.00319 3.09896 D94 2.61763 -0.00045 -0.01406 -0.01368 -0.02766 2.58996 D95 0.50921 -0.00033 -0.01582 -0.00926 -0.02498 0.48423 D96 -1.58041 -0.00040 -0.01598 -0.01173 -0.02761 -1.60802 D97 -0.61532 -0.00018 0.00161 -0.00612 -0.00434 -0.61967 D98 -2.72374 -0.00006 -0.00015 -0.00170 -0.00166 -2.72540 D99 1.46982 -0.00014 -0.00030 -0.00417 -0.00428 1.46554 D100 1.37414 -0.00010 -0.01879 -0.03416 -0.05282 1.32132 D101 -0.74363 -0.00024 -0.02898 -0.03331 -0.06222 -0.80585 D102 -2.81900 -0.00011 -0.01945 -0.03470 -0.05406 -2.87306 D103 -0.27631 -0.00065 -0.01993 -0.05263 -0.07258 -0.34889 D104 -2.39408 -0.00079 -0.03012 -0.05177 -0.08197 -2.47606 D105 1.81373 -0.00066 -0.02060 -0.05316 -0.07381 1.73993 D106 2.93283 -0.00034 -0.02855 -0.03179 -0.06036 2.87247 D107 0.81506 -0.00048 -0.03874 -0.03094 -0.06975 0.74530 D108 -1.26031 -0.00035 -0.02922 -0.03233 -0.06159 -1.32190 Item Value Threshold Converged? Maximum Force 0.062283 0.000450 NO RMS Force 0.004832 0.000300 NO Maximum Displacement 0.656879 0.001800 NO RMS Displacement 0.068553 0.001200 NO Predicted change in Energy=-8.891269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.104623 -2.118460 10.844440 2 16 0 1.447333 0.170674 10.988310 3 16 0 3.369817 0.864805 11.105540 4 16 0 4.899171 -1.656042 10.198960 5 16 0 3.235079 -2.922858 10.475589 6 8 0 0.651418 -2.556020 12.421565 7 6 0 0.686191 -2.591493 8.548488 8 6 0 0.408579 -3.761715 9.366029 9 6 0 -0.711394 -3.436852 10.212767 10 6 0 -1.052368 -2.058938 9.997157 11 6 0 -0.214256 -1.560919 8.926251 12 6 0 1.723602 -2.477643 7.469245 13 6 0 1.046966 -5.106480 9.213131 14 6 0 -1.385538 -4.321378 11.211187 15 6 0 -2.133570 -1.296136 10.695411 16 6 0 -0.370301 -0.216839 8.293850 17 1 0 2.494157 -3.260591 7.558967 18 1 0 2.238002 -1.498423 7.505920 19 1 0 1.249633 -2.573403 6.471054 20 1 0 2.102900 -5.016649 8.904593 21 1 0 0.521958 -5.698887 8.437123 22 1 0 1.020354 -5.681540 10.155610 23 1 0 -1.430406 -3.839779 12.206664 24 1 0 -0.873888 -5.291863 11.320590 25 1 0 -2.428536 -4.516548 10.894246 26 1 0 -1.866774 -0.227928 10.802880 27 1 0 -2.324915 -1.705980 11.703583 28 1 0 -3.084695 -1.343426 10.126127 29 1 0 0.518407 0.068231 7.703449 30 1 0 -0.557323 0.579017 9.035748 31 1 0 -1.246617 -0.241632 7.614542 32 16 0 4.176799 -0.048764 9.389730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.319112 0.000000 3 S 3.754883 2.047317 0.000000 4 S 3.876734 3.984363 3.084717 0.000000 5 S 2.306935 3.609550 3.842054 2.109633 0.000000 6 O 1.698287 3.181597 4.563295 4.877842 3.255257 7 C 2.381227 3.763195 5.068172 4.620426 3.212531 8 C 2.317426 4.378869 5.761903 5.029220 3.150224 9 C 2.331327 4.275022 5.996464 5.886418 3.988473 10 C 2.318198 3.493144 5.415949 5.968573 4.399711 11 C 2.393688 3.164076 4.845515 5.270292 4.019109 12 C 3.450230 4.412904 5.206210 4.267390 3.394243 13 C 3.404814 5.582106 6.680801 5.264682 3.339139 14 C 3.344885 5.315389 7.037120 6.901173 4.883346 15 C 3.344297 3.880746 5.926647 7.059423 5.613995 16 C 3.506719 3.273236 4.802503 5.785161 5.008122 17 H 3.745611 4.962843 5.510341 3.915129 3.028153 18 H 3.579763 3.941837 4.452316 3.789344 3.441236 19 H 4.399376 5.289106 6.147757 5.296977 4.483349 20 H 3.627542 5.628496 6.406306 4.559408 2.851985 21 H 4.353634 6.466576 7.636282 6.213587 4.384371 22 H 3.630031 5.926559 7.019756 5.590326 3.552143 23 H 3.353352 5.084240 6.810854 6.990217 5.060051 24 H 3.769842 5.944559 7.480631 6.914149 4.817657 25 H 4.270424 6.082866 7.913564 7.896912 5.898446 26 H 3.522080 3.343139 5.357943 6.941344 5.779159 27 H 3.559494 4.273559 6.276668 7.379283 5.822568 28 H 4.320537 4.855424 6.891753 7.990317 6.523517 29 H 3.871833 3.415217 4.509910 5.328394 4.900171 30 H 3.648262 2.828054 4.448387 6.010148 5.358972 31 H 4.413961 4.337011 5.892599 6.815459 5.954843 32 S 3.979709 3.170740 2.104717 1.939076 3.213462 6 7 8 9 10 6 O 0.000000 7 C 3.873396 0.000000 8 C 3.293779 1.454256 0.000000 9 C 2.740787 2.331887 1.441125 0.000000 10 C 3.004619 2.324832 2.330695 1.435757 0.000000 11 C 3.735885 1.419716 2.329127 2.328388 1.448203 12 C 5.067662 1.501316 2.641196 3.791596 3.777785 13 C 4.117689 2.626227 1.496431 2.622739 3.782778 14 C 2.954775 3.791376 2.633759 1.494557 2.589113 15 C 3.510424 3.773365 3.782706 2.614994 1.496136 16 C 4.853217 2.611513 3.784491 3.763917 2.599961 17 H 5.247568 2.166930 2.804680 4.165247 4.468398 18 H 5.272507 2.165610 3.453879 4.447860 4.164969 19 H 5.980531 2.152563 3.240423 4.311796 4.242321 20 H 4.531070 2.831123 2.158357 3.482432 4.460658 21 H 5.076431 3.113723 2.151361 3.129037 4.261624 22 H 3.878085 3.498985 2.164124 2.835639 4.176665 23 H 2.455242 4.406864 3.384844 2.157534 2.862906 24 H 3.320172 4.172576 2.793990 2.166735 3.497875 25 H 3.957587 4.348556 3.309750 2.139798 2.956088 26 H 3.792288 4.145643 4.441782 3.461261 2.159872 27 H 3.177519 4.450339 4.142728 2.796766 2.157741 28 H 4.549502 4.273897 4.316114 3.165832 2.158459 29 H 5.400464 2.795778 4.176688 4.482710 3.500468 30 H 4.770039 3.440332 4.459149 4.187638 2.850997 31 H 5.662720 3.182742 4.265954 4.152910 3.002863 32 S 5.282676 4.399716 5.290184 6.004245 5.635064 11 12 13 14 15 11 C 0.000000 12 C 2.592015 0.000000 13 C 3.774120 3.226416 0.000000 14 C 3.770009 5.202715 3.244332 0.000000 15 C 2.623700 5.165451 5.179931 3.158744 0.000000 16 C 1.493597 3.189927 5.173230 5.137004 3.168832 17 H 3.477622 1.102186 2.870178 5.432864 5.925557 18 H 2.834575 1.106717 4.165478 5.901535 5.415202 19 H 3.032506 1.109145 3.738521 5.698106 5.560815 20 H 4.160740 2.941198 1.103749 4.239455 5.915820 21 H 4.231316 3.571716 1.108497 3.637513 5.615684 22 H 4.473824 4.239820 1.104386 2.958479 5.428664 23 H 4.175324 5.852036 4.086948 1.106763 3.041125 24 H 4.481954 5.431358 2.857522 1.102540 4.235974 25 H 4.184708 5.755694 3.905545 1.107424 3.239999 26 H 2.833623 5.391210 5.900632 4.141816 1.106254 27 H 3.491346 5.908940 5.397716 2.822267 1.104987 28 H 3.118722 5.609384 5.662575 3.596205 1.109486 29 H 2.164757 2.826450 5.416286 5.932782 4.224490 30 H 2.170025 4.123071 5.910168 5.425159 2.958924 31 H 2.127644 3.720626 5.610949 5.440541 3.374969 32 S 4.667203 3.950429 5.950423 7.246553 6.563649 16 17 18 19 20 16 C 0.000000 17 H 4.243772 0.000000 18 H 3.011069 1.781479 0.000000 19 H 3.391189 1.790146 1.789805 0.000000 20 H 5.433959 2.246671 3.788463 3.552412 0.000000 21 H 5.556033 3.256687 4.632045 3.763455 1.784196 22 H 5.938269 3.843910 5.099214 4.825872 1.782983 23 H 5.436877 6.110544 6.405947 6.456279 4.977243 24 H 5.930482 5.442389 6.214961 5.951249 3.843703 25 H 5.430091 6.077370 6.508948 6.072016 4.974207 26 H 2.921436 6.223965 5.416022 5.829063 6.503358 27 H 4.202896 6.543555 6.203520 6.396028 6.196808 28 H 3.463290 6.433461 5.934696 5.801621 6.472701 29 H 1.104373 3.873696 2.334616 3.005282 5.459797 30 H 1.103982 5.122012 3.803942 4.447527 6.197215 31 H 1.109055 4.807348 3.705926 3.602220 5.973633 32 S 4.680312 4.061873 3.067439 4.843632 5.405210 21 22 23 24 25 21 H 0.000000 22 H 1.789384 0.000000 23 H 4.634376 3.688514 0.000000 24 H 3.229308 2.257693 1.789801 0.000000 25 H 4.017561 3.714517 1.782336 1.788802 0.000000 26 H 6.421389 6.204543 3.899550 5.186259 4.326220 27 H 5.892177 5.421450 2.367770 3.887250 2.926611 28 H 5.901756 5.972565 3.646517 4.680231 3.330053 29 H 5.813600 6.270958 6.272907 6.614590 6.315525 30 H 6.398068 6.552689 5.508424 6.307768 5.737615 31 H 5.795354 6.417849 5.836782 6.275232 5.516185 32 S 6.796264 6.502144 7.331279 7.531782 8.115116 26 27 28 29 30 26 H 0.000000 27 H 1.790474 0.000000 28 H 1.784843 1.788038 0.000000 29 H 3.922152 5.218561 4.565577 0.000000 30 H 2.342772 3.932294 3.357428 1.786930 0.000000 31 H 3.248120 4.475187 3.301597 1.794221 1.780004 32 S 6.209176 7.097363 7.412673 4.030020 4.788666 31 32 31 H 0.000000 32 S 5.709809 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.450498 -0.054200 -0.539955 2 16 0 0.974913 -1.866538 -0.291119 3 16 0 2.987582 -1.563498 -0.512103 4 16 0 3.087248 1.511803 -0.292846 5 16 0 1.010860 1.729982 -0.595436 6 8 0 -1.083989 -0.253869 -2.102964 7 6 0 -1.013653 0.663731 1.659516 8 6 0 -1.844653 1.340904 0.676797 9 6 0 -2.670950 0.339395 0.051452 10 6 0 -2.284383 -0.945118 0.563299 11 6 0 -1.293849 -0.726653 1.596937 12 6 0 -0.039228 1.305532 2.604258 13 6 0 -1.950733 2.822270 0.493472 14 6 0 -3.708520 0.543789 -1.004660 15 6 0 -2.858667 -2.266578 0.160352 16 6 0 -0.756953 -1.800339 2.485629 17 1 0 0.243237 2.318456 2.274088 18 1 0 0.890749 0.711644 2.689480 19 1 0 -0.483827 1.384765 3.617301 20 1 0 -0.983513 3.320027 0.680516 21 1 0 -2.688079 3.248871 1.202767 22 1 0 -2.271639 3.085938 -0.529840 23 1 0 -3.524714 -0.110429 -1.878238 24 1 0 -3.744042 1.587793 -1.357349 25 1 0 -4.707165 0.282300 -0.603760 26 1 0 -2.101166 -3.070284 0.223966 27 1 0 -3.242292 -2.236702 -0.875474 28 1 0 -3.700693 -2.552989 0.823617 29 1 0 0.165364 -1.484911 3.004742 30 1 0 -0.537940 -2.732325 1.935892 31 1 0 -1.521183 -2.045360 3.251083 32 16 0 3.264127 -0.016277 0.887705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4290080 0.2341630 0.2119226 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2294.7073901306 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39949 LenP2D= 83319. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.07D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999364 -0.035481 0.003490 0.000795 Ang= -4.09 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20624652. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2116. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2458 607. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1907. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2458 607. Error on total polarization charges = 0.01959 SCF Done: E(RMN15L) = -2534.02628217 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39949 LenP2D= 83319. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.005580409 0.001353405 0.004761023 2 16 -0.005311973 -0.006118170 -0.001249284 3 16 0.005790664 0.002551557 -0.007581679 4 16 0.011388315 -0.026881559 0.010074331 5 16 -0.003571558 0.001696117 0.000323210 6 8 0.000733528 -0.001014370 -0.000402392 7 6 -0.001136427 0.000719951 -0.000287166 8 6 -0.001425939 0.000360930 0.000175560 9 6 -0.000060527 0.002359414 -0.000686728 10 6 0.000467001 -0.001440784 -0.002611589 11 6 -0.002321348 -0.000471439 0.002871974 12 6 0.003418215 0.000758638 -0.004786394 13 6 0.002624906 -0.006106691 -0.001283898 14 6 -0.003501931 -0.003811060 0.004016273 15 6 -0.005549201 0.003714251 0.002090583 16 6 -0.000752995 0.005256359 -0.003661092 17 1 -0.002111788 0.001433554 0.000152785 18 1 -0.002199416 -0.003442835 0.000001668 19 1 0.000903166 0.000064676 0.003291285 20 1 -0.002842775 0.000072061 0.000716639 21 1 0.001254758 0.002121373 0.002270759 22 1 -0.000302913 0.001889325 -0.002368656 23 1 0.000464507 -0.001265710 -0.003135974 24 1 -0.000688797 0.002658932 -0.000557769 25 1 0.003075468 0.000509309 0.000354443 26 1 -0.000125218 -0.002951955 -0.000313570 27 1 0.000973428 0.000922471 -0.002728358 28 1 0.003091114 -0.000159009 0.001439318 29 1 -0.001760042 -0.001024376 0.002052377 30 1 0.000348004 -0.002783183 -0.001386244 31 1 0.003046452 -0.000567357 0.001375718 32 16 -0.009497087 0.029596175 -0.002927152 ------------------------------------------------------------------- Cartesian Forces: Max 0.029596175 RMS 0.005170652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029582314 RMS 0.002482983 Search for a local minimum. Step number 6 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.07D-02 DEPred=-8.89D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.43D-01 DXNew= 2.4000D+00 2.8287D+00 Trust test= 1.20D+00 RLast= 9.43D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00765 0.00797 0.00817 0.00851 Eigenvalues --- 0.00901 0.01121 0.01922 0.02018 0.02394 Eigenvalues --- 0.02905 0.02983 0.03942 0.04076 0.04292 Eigenvalues --- 0.04626 0.04771 0.04961 0.05230 0.05629 Eigenvalues --- 0.05667 0.05729 0.05760 0.05785 0.05790 Eigenvalues --- 0.05899 0.05914 0.05947 0.06031 0.06377 Eigenvalues --- 0.06790 0.08398 0.08791 0.09168 0.09457 Eigenvalues --- 0.10012 0.15489 0.15861 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16014 0.16042 0.16369 0.18890 0.20194 Eigenvalues --- 0.20736 0.21761 0.22008 0.22205 0.23234 Eigenvalues --- 0.23593 0.23674 0.23792 0.31031 0.31332 Eigenvalues --- 0.32434 0.32761 0.33062 0.33180 0.33602 Eigenvalues --- 0.34260 0.36718 0.38417 0.40994 0.51350 Eigenvalues --- 0.57461 0.57526 0.57589 0.57652 0.57657 Eigenvalues --- 0.57703 0.57772 0.57814 0.57864 0.57912 Eigenvalues --- 0.57958 0.57970 0.58033 0.58232 0.73431 RFO step: Lambda=-4.71714763D-03 EMin= 2.38554795D-03 Quartic linear search produced a step of 0.22211. Iteration 1 RMS(Cart)= 0.04960847 RMS(Int)= 0.00349219 Iteration 2 RMS(Cart)= 0.00303968 RMS(Int)= 0.00146030 Iteration 3 RMS(Cart)= 0.00000588 RMS(Int)= 0.00146030 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38249 -0.00088 0.00264 -0.00507 -0.00261 4.37988 R2 4.35948 -0.00169 -0.00213 -0.01438 -0.01743 4.34205 R3 3.20930 -0.00031 -0.00163 -0.00175 -0.00338 3.20592 R4 4.49987 0.00138 0.00735 0.01342 0.02077 4.52064 R5 4.37930 0.00149 0.00440 0.01402 0.01843 4.39773 R6 4.40557 0.00091 -0.00342 0.01163 0.00836 4.41393 R7 4.38076 0.00109 -0.00084 0.01993 0.01912 4.39988 R8 4.52341 0.00085 0.00534 0.00473 0.01002 4.53344 R9 3.86887 0.00667 -0.00770 0.03133 0.02429 3.89316 R10 3.97734 -0.00699 -0.01663 -0.03280 -0.04870 3.92864 R11 3.98663 0.00185 -0.00410 0.00438 -0.00023 3.98640 R12 3.66432 0.02958 0.02742 0.03614 0.06391 3.72823 R13 2.74815 0.00012 -0.00292 -0.00182 -0.00463 2.74352 R14 2.68287 0.00028 0.00090 0.00128 0.00214 2.68502 R15 2.83708 0.00088 -0.00142 0.00103 -0.00039 2.83669 R16 2.72333 0.00011 0.00008 -0.00092 -0.00109 2.72224 R17 2.82785 0.00220 -0.00237 0.00593 0.00356 2.83141 R18 2.71319 0.00020 0.00119 0.00239 0.00326 2.71645 R19 2.82430 0.00187 -0.00204 0.00428 0.00224 2.82655 R20 2.73671 -0.00094 -0.00105 -0.00243 -0.00320 2.73351 R21 2.82729 0.00217 -0.00165 0.00518 0.00354 2.83082 R22 2.82249 0.00139 -0.00235 0.00308 0.00073 2.82322 R23 2.08283 -0.00249 -0.00358 -0.00202 -0.00560 2.07723 R24 2.09139 -0.00406 -0.00426 -0.00463 -0.00889 2.08250 R25 2.09598 -0.00335 -0.00298 -0.00320 -0.00618 2.08980 R26 2.08578 -0.00291 -0.00367 -0.00264 -0.00631 2.07947 R27 2.09476 -0.00331 -0.00323 -0.00313 -0.00635 2.08840 R28 2.08699 -0.00301 -0.00359 -0.00286 -0.00645 2.08054 R29 2.09148 -0.00340 -0.00357 -0.00340 -0.00697 2.08451 R30 2.08350 -0.00271 -0.00377 -0.00237 -0.00613 2.07736 R31 2.09273 -0.00309 -0.00315 -0.00284 -0.00599 2.08674 R32 2.09052 -0.00292 -0.00334 -0.00251 -0.00585 2.08467 R33 2.08812 -0.00299 -0.00375 -0.00280 -0.00656 2.08157 R34 2.09663 -0.00338 -0.00294 -0.00324 -0.00618 2.09045 R35 2.08696 -0.00279 -0.00351 -0.00244 -0.00596 2.08100 R36 2.08622 -0.00299 -0.00410 -0.00282 -0.00692 2.07930 R37 2.09581 -0.00324 -0.00286 -0.00298 -0.00585 2.08996 A1 1.79018 0.00002 0.01778 -0.00266 0.01230 1.80248 A2 1.80919 0.00113 -0.00455 0.00748 0.00329 1.81248 A3 1.85653 -0.00087 0.00321 -0.00149 0.00163 1.85817 A4 2.47169 -0.00111 0.00046 -0.00478 -0.00435 2.46734 A5 2.33245 -0.00101 -0.00608 -0.00696 -0.01187 2.32058 A6 1.70604 -0.00093 -0.00646 -0.00522 -0.01038 1.69566 A7 1.47186 -0.00101 -0.00084 -0.00452 -0.00465 1.46721 A8 1.88083 -0.00059 -0.00112 -0.00021 -0.00109 1.87974 A9 1.50961 0.00078 -0.00001 0.00178 0.00236 1.51197 A10 1.49886 0.00077 -0.00601 0.00637 0.00175 1.50061 A11 2.07016 0.00064 -0.00810 0.00640 -0.00032 2.06984 A12 2.51460 0.00046 -0.00307 0.00011 -0.00222 2.51238 A13 2.05096 0.00056 0.00204 -0.00211 0.00002 2.05098 A14 2.49365 -0.00044 -0.00401 -0.00606 -0.01030 2.48335 A15 1.90667 -0.00032 -0.00136 -0.00513 -0.00675 1.89992 A16 1.46866 0.00003 -0.00344 -0.00054 -0.00421 1.46446 A17 1.66868 0.00034 -0.00394 0.00379 -0.00043 1.66825 A18 2.28784 0.00002 -0.00440 0.00210 -0.00254 2.28530 A19 1.03507 -0.00041 -0.00110 -0.00442 -0.00549 1.02958 A20 1.03468 -0.00045 -0.00082 -0.00447 -0.00524 1.02943 A21 1.05362 -0.00023 -0.00010 -0.00351 -0.00373 1.04989 A22 1.03380 -0.00015 -0.00150 -0.00183 -0.00336 1.03044 A23 1.03025 -0.00032 -0.00063 -0.00244 -0.00307 1.02718 A24 2.06801 0.00489 0.00314 0.03693 0.03110 2.09911 A25 1.73776 0.00060 0.01667 0.04215 0.05469 1.79245 A26 1.83237 0.00047 -0.01962 0.02363 -0.00428 1.82809 A27 2.14129 0.00310 -0.01052 0.01071 -0.01316 2.12813 A28 2.16112 0.00040 -0.00018 0.00837 0.00817 2.16929 A29 1.88964 0.00015 0.00045 0.00151 0.00179 1.89143 A30 2.21062 -0.00027 0.00193 -0.00340 -0.00137 2.20925 A31 2.18278 0.00012 -0.00235 0.00175 -0.00055 2.18223 A32 2.18251 0.00022 -0.00148 0.00371 0.00220 2.18471 A33 1.87262 -0.00038 0.00008 -0.00153 -0.00128 1.87134 A34 2.19476 0.00001 0.00066 0.00022 0.00099 2.19574 A35 2.20700 0.00033 -0.00036 0.00041 -0.00023 2.20677 A36 2.10023 -0.00004 -0.00161 0.00243 0.00085 2.10108 A37 1.88880 0.00011 0.00025 0.00162 0.00183 1.89064 A38 2.22640 -0.00045 0.00143 -0.00563 -0.00412 2.22228 A39 2.16661 0.00036 -0.00157 0.00446 0.00278 2.16939 A40 2.11171 -0.00009 -0.00518 -0.00053 -0.00574 2.10597 A41 1.87931 0.00014 -0.00091 -0.00093 -0.00180 1.87750 A42 2.20290 0.00012 -0.00197 0.00197 -0.00037 2.20253 A43 2.19939 -0.00026 0.00317 -0.00063 0.00276 2.20215 A44 2.22241 -0.00020 0.00264 -0.00284 -0.00025 2.22216 A45 1.89040 0.00001 0.00022 0.00005 0.00019 1.89058 A46 2.22287 -0.00014 0.00074 -0.00553 -0.00481 2.21806 A47 2.16772 0.00011 -0.00110 0.00497 0.00391 2.17163 A48 1.95056 -0.00061 0.00108 -0.00284 -0.00177 1.94879 A49 1.94384 -0.00013 0.00038 0.00042 0.00080 1.94464 A50 1.92316 -0.00076 0.00105 -0.00498 -0.00394 1.91922 A51 1.87641 0.00057 -0.00012 0.00421 0.00409 1.88050 A52 1.88671 0.00054 -0.00139 0.00147 0.00007 1.88678 A53 1.88056 0.00047 -0.00115 0.00214 0.00098 1.88155 A54 1.94287 -0.00020 0.00127 0.00026 0.00153 1.94440 A55 1.92809 -0.00054 -0.00003 -0.00296 -0.00299 1.92510 A56 1.95030 -0.00053 0.00103 -0.00220 -0.00118 1.94911 A57 1.87644 0.00038 -0.00179 0.00102 -0.00077 1.87567 A58 1.87967 0.00050 0.00011 0.00290 0.00300 1.88267 A59 1.88361 0.00047 -0.00074 0.00127 0.00053 1.88413 A60 1.94080 -0.00021 0.00059 -0.00025 0.00034 1.94114 A61 1.95833 -0.00087 0.00233 -0.00503 -0.00271 1.95563 A62 1.91552 -0.00034 0.00069 -0.00108 -0.00039 1.91513 A63 1.88871 0.00044 -0.00057 0.00074 0.00017 1.88888 A64 1.87122 0.00054 -0.00220 0.00419 0.00199 1.87321 A65 1.88634 0.00054 -0.00109 0.00193 0.00083 1.88718 A66 1.94268 -0.00058 0.00097 -0.00300 -0.00204 1.94064 A67 1.94105 -0.00047 0.00021 -0.00299 -0.00279 1.93826 A68 1.93726 -0.00038 0.00342 -0.00018 0.00324 1.94050 A69 1.88733 0.00040 -0.00110 0.00067 -0.00043 1.88690 A70 1.87313 0.00061 -0.00229 0.00315 0.00086 1.87399 A71 1.87957 0.00051 -0.00145 0.00275 0.00130 1.88087 A72 1.95473 -0.00065 0.00262 -0.00386 -0.00125 1.95347 A73 1.96264 -0.00101 0.00036 -0.00497 -0.00461 1.95802 A74 1.89840 -0.00018 -0.00050 -0.00022 -0.00072 1.89768 A75 1.88547 0.00074 -0.00006 0.00258 0.00251 1.88797 A76 1.89037 0.00038 -0.00126 0.00115 -0.00011 1.89026 A77 1.86908 0.00084 -0.00137 0.00596 0.00458 1.87366 A78 1.73393 0.00365 -0.00835 0.03811 0.02570 1.75962 D1 -0.18239 0.00003 0.03857 -0.04763 -0.00921 -0.19160 D2 1.77373 -0.00021 0.04215 -0.04626 -0.00485 1.76889 D3 -1.75339 -0.00061 0.03296 -0.04841 -0.01574 -1.76914 D4 -1.91681 -0.00080 0.02527 -0.05266 -0.02636 -1.94317 D5 -2.85179 0.00060 0.03032 -0.04198 -0.01146 -2.86325 D6 -2.80368 0.00009 0.03535 -0.04241 -0.00750 -2.81118 D7 -2.22383 -0.00034 0.03694 -0.04456 -0.00831 -2.23214 D8 -0.08220 0.00222 0.03925 0.12925 0.16888 0.08668 D9 -1.98452 0.00117 0.03741 0.12216 0.16046 -1.82406 D10 1.76788 0.00149 0.04228 0.12810 0.17112 1.93900 D11 2.39801 0.00128 0.04083 0.12556 0.16704 2.56505 D12 2.67505 0.00124 0.04517 0.12068 0.16619 2.84124 D13 2.06284 0.00087 0.05399 0.11385 0.16689 2.22973 D14 1.49062 0.00119 0.04775 0.12220 0.16994 1.66056 D15 1.19941 0.00075 0.00618 0.00970 0.01453 1.21393 D16 -0.58220 0.00050 -0.01226 0.01197 0.00102 -0.58118 D17 -2.59251 0.00065 -0.00793 0.01313 0.00518 -2.58734 D18 -2.78939 0.00009 -0.00250 0.00294 0.00045 -2.78894 D19 2.75911 0.00002 -0.00365 0.00298 -0.00056 2.75855 D20 2.41568 0.00052 0.01493 0.00956 0.02262 2.43830 D21 0.58142 -0.00021 -0.00635 0.00698 0.00153 0.58294 D22 -1.29284 0.00015 -0.00298 0.00519 0.00231 -1.29053 D23 -2.78407 -0.00036 0.00104 -0.00109 0.00024 -2.78383 D24 2.77325 -0.00003 0.00147 0.00025 0.00191 2.77517 D25 -2.00162 -0.00131 0.00994 -0.00735 0.00165 -1.99997 D26 1.67015 -0.00046 -0.00475 0.00153 -0.00266 1.66749 D27 -0.19847 0.00016 -0.00085 0.00167 0.00086 -0.19761 D28 2.82417 -0.00025 0.00164 -0.00540 -0.00369 2.82048 D29 -2.75189 -0.00019 0.00124 -0.00499 -0.00368 -2.75557 D30 -0.94890 -0.00042 0.00326 0.00125 0.00367 -0.94523 D31 -3.11669 0.00067 -0.01806 0.01574 -0.00057 -3.11726 D32 0.87749 0.00065 -0.00312 0.00878 0.00555 0.88304 D33 -2.77242 0.00005 -0.00415 -0.00009 -0.00440 -2.77682 D34 2.77946 0.00012 -0.00246 0.00104 -0.00167 2.77780 D35 0.10750 0.00022 0.00752 0.01172 0.01799 0.12549 D36 -1.65943 0.00071 -0.01201 0.01704 0.00650 -1.65294 D37 1.90861 0.00084 0.00010 0.01795 0.01807 1.92668 D38 -2.81393 0.00023 -0.00061 0.00759 0.00681 -2.80712 D39 2.73027 0.00030 -0.00107 0.00913 0.00796 2.73823 D40 0.95355 -0.00041 -0.05950 -0.03252 -0.09561 0.85794 D41 -1.63837 0.00959 0.00132 0.11345 0.11917 -1.51920 D42 -0.51889 0.00356 -0.08532 -0.09907 -0.18045 -0.69934 D43 1.36938 -0.00544 0.06287 -0.01347 0.04442 1.41380 D44 0.03677 0.00024 -0.00138 0.00472 0.00329 0.04005 D45 3.04328 -0.00012 0.00138 -0.00207 -0.00073 3.04255 D46 -3.08727 0.00065 -0.00273 0.01288 0.01011 -3.07716 D47 -0.08075 0.00029 0.00004 0.00609 0.00609 -0.07466 D48 0.01625 -0.00042 0.00097 -0.01014 -0.00915 0.00709 D49 -3.05587 -0.00011 0.00338 -0.00238 0.00099 -3.05488 D50 3.14063 -0.00082 0.00236 -0.01820 -0.01586 3.12477 D51 0.06851 -0.00051 0.00477 -0.01044 -0.00571 0.06280 D52 1.21804 0.00016 0.00469 -0.00002 0.00467 1.22271 D53 -0.88110 -0.00006 0.00385 -0.00373 0.00011 -0.88099 D54 -2.96707 -0.00007 0.00435 -0.00340 0.00096 -2.96612 D55 -0.32830 -0.00014 0.00396 -0.00584 -0.00190 -0.33019 D56 -2.42743 -0.00036 0.00311 -0.00955 -0.00645 -2.43388 D57 1.76978 -0.00037 0.00362 -0.00922 -0.00561 1.76417 D58 2.83367 0.00034 0.00235 0.00364 0.00599 2.83966 D59 0.73453 0.00011 0.00150 -0.00007 0.00144 0.73597 D60 -1.35144 0.00011 0.00201 0.00026 0.00228 -1.34916 D61 -0.07604 0.00004 0.00128 0.00258 0.00391 -0.07212 D62 3.12032 -0.00034 -0.00063 -0.00654 -0.00714 3.11319 D63 -3.08133 0.00044 -0.00162 0.00945 0.00784 -3.07349 D64 0.11503 0.00006 -0.00353 0.00033 -0.00321 0.11182 D65 -1.05600 -0.00005 -0.00014 0.00081 0.00063 -1.05537 D66 -3.13943 -0.00004 0.00129 0.00131 0.00257 -3.13685 D67 1.04644 0.00008 0.00157 0.00317 0.00471 1.05115 D68 0.61464 0.00020 0.00192 0.00547 0.00739 0.62203 D69 -1.46878 0.00021 0.00336 0.00597 0.00933 -1.45946 D70 2.71709 0.00034 0.00363 0.00784 0.01146 2.72855 D71 -2.68749 -0.00028 0.00527 -0.00275 0.00256 -2.68493 D72 1.51227 -0.00027 0.00671 -0.00224 0.00450 1.51677 D73 -0.58505 -0.00015 0.00698 -0.00038 0.00664 -0.57841 D74 0.08618 -0.00027 -0.00074 -0.00872 -0.00950 0.07668 D75 -3.11316 -0.00022 0.00385 -0.00142 0.00233 -3.11083 D76 -3.10786 0.00006 0.00122 -0.00036 0.00087 -3.10699 D77 -0.02402 0.00011 0.00581 0.00693 0.01270 -0.01132 D78 0.64950 -0.00002 0.00322 0.00843 0.01163 0.66113 D79 -1.46868 0.00019 0.00191 0.01119 0.01308 -1.45560 D80 2.71698 0.00031 0.00131 0.01277 0.01406 2.73104 D81 2.20451 0.00008 0.00662 0.00966 0.01631 2.22082 D82 0.08633 0.00028 0.00531 0.01242 0.01775 0.10409 D83 -2.01119 0.00041 0.00471 0.01400 0.01873 -1.99246 D84 -0.87422 -0.00034 0.00435 -0.00066 0.00368 -0.87054 D85 -2.99239 -0.00014 0.00303 0.00210 0.00513 -2.98727 D86 1.19327 -0.00002 0.00243 0.00368 0.00611 1.19937 D87 -0.06336 0.00044 -0.00013 0.01181 0.01167 -0.05169 D88 3.01147 0.00013 -0.00237 0.00384 0.00143 3.01290 D89 3.13583 0.00037 -0.00442 0.00442 -0.00002 3.13581 D90 -0.07252 0.00006 -0.00666 -0.00354 -0.01026 -0.08278 D91 1.01376 -0.00014 0.00070 -0.00372 -0.00308 1.01068 D92 -1.09198 0.00007 0.00129 -0.00048 0.00075 -1.09123 D93 3.09896 -0.00001 0.00071 -0.00184 -0.00119 3.09777 D94 2.58996 -0.00014 -0.00614 -0.00574 -0.01186 2.57811 D95 0.48423 0.00007 -0.00555 -0.00250 -0.00803 0.47620 D96 -1.60802 -0.00001 -0.00613 -0.00386 -0.00997 -1.61799 D97 -0.61967 -0.00006 -0.00096 0.00287 0.00194 -0.61773 D98 -2.72540 0.00014 -0.00037 0.00610 0.00577 -2.71963 D99 1.46554 0.00007 -0.00095 0.00474 0.00383 1.46936 D100 1.32132 -0.00050 -0.01173 -0.03649 -0.04821 1.27310 D101 -0.80585 -0.00024 -0.01382 -0.03338 -0.04719 -0.85305 D102 -2.87306 -0.00056 -0.01201 -0.03760 -0.04960 -2.92266 D103 -0.34889 -0.00057 -0.01612 -0.03483 -0.05095 -0.39984 D104 -2.47606 -0.00031 -0.01821 -0.03172 -0.04993 -2.52599 D105 1.73993 -0.00063 -0.01639 -0.03595 -0.05234 1.68758 D106 2.87247 -0.00021 -0.01341 -0.02565 -0.03906 2.83341 D107 0.74530 0.00005 -0.01549 -0.02254 -0.03804 0.70726 D108 -1.32190 -0.00026 -0.01368 -0.02677 -0.04045 -1.36235 Item Value Threshold Converged? Maximum Force 0.029582 0.000450 NO RMS Force 0.002483 0.000300 NO Maximum Displacement 0.455203 0.001800 NO RMS Displacement 0.049419 0.001200 NO Predicted change in Energy=-3.275041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.121342 -2.114097 10.827928 2 16 0 1.438395 0.177779 10.964557 3 16 0 3.341680 0.957791 11.080255 4 16 0 4.928622 -1.654794 10.439843 5 16 0 3.238667 -2.917366 10.439115 6 8 0 0.682819 -2.558102 12.405478 7 6 0 0.667635 -2.600024 8.529942 8 6 0 0.401470 -3.765105 9.354253 9 6 0 -0.705258 -3.434606 10.215123 10 6 0 -1.052552 -2.057016 9.996069 11 6 0 -0.222947 -1.563451 8.918783 12 6 0 1.681271 -2.496778 7.427574 13 6 0 1.032734 -5.114546 9.194677 14 6 0 -1.368730 -4.321494 11.220352 15 6 0 -2.123703 -1.290497 10.709588 16 6 0 -0.380035 -0.223123 8.277822 17 1 0 2.445867 -3.282747 7.504597 18 1 0 2.197371 -1.523248 7.445291 19 1 0 1.182723 -2.597385 6.445595 20 1 0 2.082546 -5.031619 8.875433 21 1 0 0.497242 -5.699762 8.425201 22 1 0 1.009642 -5.687970 10.134248 23 1 0 -1.413084 -3.838641 12.211142 24 1 0 -0.847773 -5.283318 11.329647 25 1 0 -2.407707 -4.527077 10.907884 26 1 0 -1.850322 -0.226918 10.814591 27 1 0 -2.299125 -1.700027 11.716987 28 1 0 -3.080965 -1.332443 10.156771 29 1 0 0.519704 0.071766 7.715509 30 1 0 -0.599272 0.565807 9.012822 31 1 0 -1.231881 -0.263871 7.573658 32 16 0 4.328031 -0.011577 9.528011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.317733 0.000000 3 S 3.798693 2.060170 0.000000 4 S 3.854471 3.976850 3.123157 0.000000 5 S 2.297713 3.618977 3.929188 2.109511 0.000000 6 O 1.696499 3.183111 4.602962 4.765137 3.244690 7 C 2.392219 3.773275 5.129586 4.764157 3.218051 8 C 2.327179 4.383449 5.824918 5.111461 3.153613 9 C 2.335753 4.266875 6.034841 5.912600 3.984000 10 C 2.328318 3.483833 5.438179 6.011086 4.398983 11 C 2.398991 3.158660 4.871878 5.372209 4.015877 12 C 3.467329 4.441001 5.294628 4.508658 3.416395 13 C 3.417317 5.595153 6.764607 5.357077 3.352964 14 C 3.350680 5.309316 7.076612 6.883104 4.879550 15 C 3.350021 3.861268 5.921369 7.066878 5.610248 16 C 3.511831 3.268938 4.806179 5.908118 5.002514 17 H 3.763594 4.996155 5.618716 4.174922 3.061606 18 H 3.598496 3.981805 4.547303 4.055167 3.462780 19 H 4.409328 5.309230 6.227395 5.556461 4.503054 20 H 3.639791 5.649531 6.505359 4.685134 2.872592 21 H 4.361145 6.471444 7.711235 6.329114 4.394654 22 H 3.642284 5.939718 7.106298 5.631901 3.568998 23 H 3.363131 5.080997 6.847806 6.937141 5.062373 24 H 3.764717 5.931562 7.520981 6.879294 4.805182 25 H 4.275869 6.077120 7.947889 7.892452 5.890030 26 H 3.520286 3.316915 5.332072 6.937820 5.768649 27 H 3.558297 4.249866 6.268023 7.339855 5.812230 28 H 4.326756 4.833001 6.881014 8.021067 6.521461 29 H 3.850599 3.378097 4.479967 5.462744 4.872956 30 H 3.665652 2.848144 4.467554 6.125772 5.375555 31 H 4.421681 4.338620 5.891191 6.935523 5.936133 32 S 4.048855 3.232571 2.078947 1.972894 3.234260 6 7 8 9 10 6 O 0.000000 7 C 3.875792 0.000000 8 C 3.293325 1.451808 0.000000 9 C 2.737274 2.328347 1.440547 0.000000 10 C 3.011287 2.324528 2.333169 1.437481 0.000000 11 C 3.737216 1.420850 2.329552 2.326874 1.446512 12 C 5.077420 1.501110 2.637923 3.787541 3.776816 13 C 4.119113 2.626403 1.498316 2.623762 3.786705 14 C 2.953460 3.787947 2.631634 1.495744 2.593588 15 C 3.515599 3.775882 3.786439 2.617954 1.498007 16 C 4.859972 2.609758 3.783529 3.764642 2.601503 17 H 5.258525 2.163227 2.798832 4.159279 4.466406 18 H 5.288502 2.162408 3.448960 4.444155 4.165738 19 H 5.980941 2.147050 3.230204 4.298227 4.230168 20 H 4.531968 2.834430 2.158551 3.480959 4.464631 21 H 5.074157 3.106185 2.148303 3.127421 4.259001 22 H 3.880898 3.496595 2.162331 2.832856 4.177985 23 H 2.463809 4.406222 3.385237 2.156004 2.865435 24 H 3.305590 4.163517 2.787070 2.163380 3.497054 25 H 3.958662 4.338879 3.299370 2.138164 2.961259 26 H 3.792379 4.146246 4.440937 3.458293 2.157701 27 H 3.178412 4.446225 4.140081 2.793702 2.154749 28 H 4.552471 4.278474 4.323105 3.172771 2.159928 29 H 5.379462 2.797078 4.173852 4.476968 3.493516 30 H 4.786719 3.443938 4.458123 4.178524 2.837505 31 H 5.681201 3.159153 4.254056 4.160315 3.019205 32 S 5.296430 4.592897 5.434800 6.125622 5.775255 11 12 13 14 15 11 C 0.000000 12 C 2.592460 0.000000 13 C 3.776656 3.224277 0.000000 14 C 3.770522 5.197812 3.240265 0.000000 15 C 2.625711 5.167645 5.184728 3.165092 0.000000 16 C 1.493984 3.184558 5.173255 5.141269 3.176972 17 H 3.475409 1.099221 2.865101 5.425586 5.926381 18 H 2.833855 1.102014 4.161028 5.899012 5.420469 19 H 3.026811 1.105872 3.730422 5.681616 5.551760 20 H 4.164777 2.946648 1.100408 4.232520 5.920528 21 H 4.227454 3.557568 1.105135 3.632402 5.615105 22 H 4.473062 4.238027 1.100973 2.950174 5.430160 23 H 4.175230 5.853046 4.087667 1.103077 3.041822 24 H 4.476615 5.420982 2.850068 1.099294 4.237345 25 H 4.184827 5.740593 3.888037 1.104253 3.255063 26 H 2.833507 5.394098 5.901275 4.142719 1.103161 27 H 3.486992 5.905711 5.396506 2.825663 1.101518 28 H 3.123179 5.610979 5.670313 3.605188 1.106216 29 H 2.161789 2.833649 5.417469 5.928814 4.219936 30 H 2.164302 4.134406 5.912946 5.417652 2.940878 31 H 2.125139 3.673372 5.593320 5.457234 3.418093 32 S 4.846739 4.194449 6.083617 7.341150 6.682562 16 17 18 19 20 16 C 0.000000 17 H 4.236142 0.000000 18 H 3.004406 1.777949 0.000000 19 H 3.381773 1.785143 1.784005 0.000000 20 H 5.435355 2.251610 3.790404 3.555178 0.000000 21 H 5.548416 3.238304 4.614535 3.743456 1.778288 22 H 5.936504 3.842253 5.097657 4.815374 1.779476 23 H 5.441523 6.111636 6.411690 6.443637 4.976904 24 H 5.927731 5.429674 6.204777 5.932210 3.830573 25 H 5.436240 6.057054 6.497637 6.043751 4.954572 26 H 2.932057 6.225062 5.423696 5.822938 6.504839 27 H 4.206187 6.539433 6.204605 6.380916 6.194592 28 H 3.472184 6.433008 5.937117 5.792404 6.479782 29 H 1.101220 3.873932 2.330591 3.029298 5.461908 30 H 1.100319 5.134100 3.826555 4.446566 6.208237 31 H 1.105960 4.758593 3.655445 3.542334 5.950753 32 S 4.875819 4.282208 3.341046 5.106923 5.537950 21 22 23 24 25 21 H 0.000000 22 H 1.784246 0.000000 23 H 4.631033 3.688239 0.000000 24 H 3.227740 2.245599 1.784293 0.000000 25 H 3.997203 3.691132 1.778118 1.784146 0.000000 26 H 6.416562 6.202044 3.896931 5.180498 4.337136 27 H 5.886714 5.418181 2.367050 3.885412 2.942559 28 H 5.905538 5.975298 3.644625 4.687451 3.350095 29 H 5.815041 6.266171 6.263997 6.603704 6.317464 30 H 6.387879 6.554077 5.503698 6.296165 5.727055 31 H 5.767487 6.403272 5.858162 6.280910 5.538461 32 S 6.945976 6.603080 7.403108 7.604347 8.225811 26 27 28 29 30 26 H 0.000000 27 H 1.784879 0.000000 28 H 1.780279 1.783441 0.000000 29 H 3.912869 5.205465 4.571255 0.000000 30 H 2.332361 3.916122 3.327276 1.783033 0.000000 31 H 3.299618 4.513172 3.351631 1.789084 1.777569 32 S 6.314563 7.180646 7.552036 4.218468 4.987696 31 32 31 H 0.000000 32 S 5.898794 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.434666 -0.027792 -0.528655 2 16 0 0.987554 -1.843481 -0.299640 3 16 0 3.027518 -1.587926 -0.432077 4 16 0 3.085668 1.534103 -0.371571 5 16 0 0.991149 1.772337 -0.450768 6 8 0 -1.010631 -0.161194 -2.118804 7 6 0 -1.107869 0.589288 1.682391 8 6 0 -1.907220 1.293872 0.696315 9 6 0 -2.686447 0.306276 -0.005564 10 6 0 -2.302285 -0.994503 0.470613 11 6 0 -1.354724 -0.803361 1.546712 12 6 0 -0.196418 1.207506 2.702390 13 6 0 -2.037564 2.781514 0.574329 14 6 0 -3.687884 0.544682 -1.090707 15 6 0 -2.835190 -2.307430 -0.015452 16 6 0 -0.831339 -1.899943 2.415944 17 1 0 0.074169 2.238254 2.432893 18 1 0 0.737362 0.632077 2.809024 19 1 0 -0.694439 1.229858 3.689521 20 1 0 -1.092182 3.288884 0.818720 21 1 0 -2.806313 3.157652 1.273519 22 1 0 -2.328839 3.082059 -0.443990 23 1 0 -3.468835 -0.072034 -1.978659 24 1 0 -3.715652 1.598501 -1.402383 25 1 0 -4.695476 0.264595 -0.736187 26 1 0 -2.065179 -3.095451 0.039948 27 1 0 -3.175368 -2.233948 -1.060545 28 1 0 -3.694149 -2.641371 0.596421 29 1 0 0.086054 -1.601404 2.946933 30 1 0 -0.614936 -2.815310 1.845003 31 1 0 -1.600875 -2.154646 3.168332 32 16 0 3.371943 0.011769 0.850252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4279692 0.2306594 0.2081790 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2283.5911499068 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39865 LenP2D= 83043. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.08D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999847 -0.014931 0.007814 -0.004770 Ang= -2.01 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 21083403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 4.13D-15 for 1281 427. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2632 731. Error on total polarization charges = 0.01953 SCF Done: E(RMN15L) = -2534.03001462 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39865 LenP2D= 83043. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.003421813 0.001690848 0.001644309 2 16 -0.002538947 -0.005894659 -0.003359999 3 16 0.005907910 0.001272226 -0.003509656 4 16 0.004496346 -0.017300938 0.007089974 5 16 0.000484603 0.003349945 0.001208420 6 8 0.000406250 -0.002371926 -0.000479504 7 6 -0.000905308 0.002040927 0.000011781 8 6 -0.001323376 0.000167461 0.000694980 9 6 -0.001481426 0.002637091 -0.000049511 10 6 0.000387464 -0.001985087 -0.000784087 11 6 -0.002117917 -0.001198092 0.002107998 12 6 0.001471542 -0.000516747 -0.002466403 13 6 0.001212160 -0.003155117 -0.000798202 14 6 -0.002142925 -0.001966381 0.002005352 15 6 -0.003377869 0.002337405 0.000547206 16 6 -0.000392675 0.002796856 -0.002559563 17 1 -0.000584942 0.000346866 0.000253828 18 1 -0.000162024 -0.000320361 0.000433310 19 1 0.000299097 0.000078689 0.001418461 20 1 -0.000663895 0.000314820 0.000226822 21 1 0.000334372 0.000982073 0.000853703 22 1 -0.000165971 0.000815865 -0.000677106 23 1 0.000346429 -0.000211946 -0.001049271 24 1 0.000143315 0.000792758 -0.000247462 25 1 0.001230817 0.000173689 -0.000092915 26 1 0.000215409 -0.001035833 -0.000141986 27 1 0.000464721 0.000137012 -0.000693743 28 1 0.001487448 -0.000339349 0.000400959 29 1 -0.000278339 -0.000370144 0.000951320 30 1 -0.000026375 -0.000969978 -0.000212752 31 1 0.001469904 -0.000429960 0.000393148 32 16 -0.007617610 0.018131988 -0.003119411 ------------------------------------------------------------------- Cartesian Forces: Max 0.018131988 RMS 0.003258121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018185471 RMS 0.001487904 Search for a local minimum. Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.73D-03 DEPred=-3.28D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.43D-01 DXNew= 4.0363D+00 1.6292D+00 Trust test= 1.14D+00 RLast= 5.43D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00723 0.00765 0.00810 0.00853 Eigenvalues --- 0.00901 0.01117 0.01925 0.02013 0.02365 Eigenvalues --- 0.02894 0.02980 0.03950 0.04083 0.04324 Eigenvalues --- 0.04585 0.04750 0.04941 0.05215 0.05657 Eigenvalues --- 0.05684 0.05753 0.05766 0.05775 0.05781 Eigenvalues --- 0.05928 0.05934 0.05945 0.06043 0.06407 Eigenvalues --- 0.06705 0.08357 0.08620 0.09290 0.09519 Eigenvalues --- 0.09727 0.14971 0.15827 0.15957 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16019 0.16238 0.18186 0.19269 Eigenvalues --- 0.20357 0.20556 0.21994 0.22168 0.22694 Eigenvalues --- 0.23507 0.23647 0.23911 0.31073 0.31336 Eigenvalues --- 0.32385 0.32720 0.33051 0.33162 0.33500 Eigenvalues --- 0.34303 0.36717 0.38445 0.41558 0.51012 Eigenvalues --- 0.56437 0.57464 0.57540 0.57612 0.57657 Eigenvalues --- 0.57667 0.57767 0.57801 0.57841 0.57867 Eigenvalues --- 0.57923 0.57968 0.58030 0.58225 0.58363 RFO step: Lambda=-1.65907216D-03 EMin= 3.32957132D-03 Quartic linear search produced a step of 0.68944. Iteration 1 RMS(Cart)= 0.03152008 RMS(Int)= 0.00146069 Iteration 2 RMS(Cart)= 0.00117934 RMS(Int)= 0.00090243 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00090243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37988 -0.00238 -0.00180 -0.01559 -0.01760 4.36228 R2 4.34205 -0.00092 -0.01202 -0.00442 -0.01726 4.32479 R3 3.20592 0.00007 -0.00233 -0.00062 -0.00295 3.20297 R4 4.52064 -0.00040 0.01432 -0.02247 -0.00818 4.51246 R5 4.39773 -0.00012 0.01271 -0.00561 0.00714 4.40487 R6 4.41393 0.00103 0.00577 0.01284 0.01876 4.43269 R7 4.39988 0.00145 0.01318 0.02754 0.04071 4.44059 R8 4.53344 0.00036 0.00691 0.00792 0.01482 4.54826 R9 3.89316 0.00447 0.01675 0.01729 0.03470 3.92786 R10 3.92864 -0.00546 -0.03357 -0.03767 -0.07099 3.85765 R11 3.98640 -0.00130 -0.00016 -0.01260 -0.01328 3.97312 R12 3.72823 0.01819 0.04406 0.02924 0.07408 3.80231 R13 2.74352 0.00087 -0.00319 0.00217 -0.00097 2.74255 R14 2.68502 -0.00026 0.00148 -0.00040 0.00108 2.68610 R15 2.83669 0.00094 -0.00027 0.00245 0.00218 2.83887 R16 2.72224 0.00059 -0.00075 0.00302 0.00200 2.72424 R17 2.83141 0.00129 0.00245 0.00289 0.00535 2.83675 R18 2.71645 -0.00097 0.00225 -0.00275 -0.00072 2.71572 R19 2.82655 0.00132 0.00155 0.00325 0.00480 2.83134 R20 2.73351 -0.00024 -0.00220 -0.00123 -0.00322 2.73029 R21 2.83082 0.00147 0.00244 0.00388 0.00632 2.83714 R22 2.82322 0.00145 0.00050 0.00448 0.00498 2.82821 R23 2.07723 -0.00063 -0.00386 -0.00020 -0.00407 2.07316 R24 2.08250 -0.00035 -0.00613 0.00143 -0.00470 2.07781 R25 2.08980 -0.00141 -0.00426 -0.00159 -0.00586 2.08394 R26 2.07947 -0.00067 -0.00435 -0.00005 -0.00440 2.07507 R27 2.08840 -0.00128 -0.00438 -0.00132 -0.00570 2.08270 R28 2.08054 -0.00099 -0.00445 -0.00091 -0.00536 2.07518 R29 2.08451 -0.00105 -0.00480 -0.00077 -0.00557 2.07894 R30 2.07736 -0.00065 -0.00423 -0.00019 -0.00442 2.07295 R31 2.08674 -0.00116 -0.00413 -0.00113 -0.00526 2.08147 R32 2.08467 -0.00096 -0.00403 -0.00071 -0.00474 2.07993 R33 2.08157 -0.00077 -0.00452 -0.00031 -0.00483 2.07674 R34 2.09045 -0.00146 -0.00426 -0.00171 -0.00597 2.08448 R35 2.08100 -0.00081 -0.00411 -0.00047 -0.00458 2.07642 R36 2.07930 -0.00084 -0.00477 -0.00064 -0.00541 2.07389 R37 2.08996 -0.00136 -0.00403 -0.00149 -0.00552 2.08444 A1 1.80248 -0.00093 0.00848 -0.01146 -0.00485 1.79763 A2 1.81248 0.00177 0.00227 0.02425 0.02668 1.83916 A3 1.85817 -0.00116 0.00113 -0.01022 -0.00881 1.84936 A4 2.46734 -0.00091 -0.00300 -0.00781 -0.01043 2.45691 A5 2.32058 -0.00060 -0.00819 -0.00483 -0.01201 2.30857 A6 1.69566 -0.00023 -0.00715 -0.00152 -0.00762 1.68804 A7 1.46721 -0.00076 -0.00321 -0.00570 -0.00818 1.45903 A8 1.87974 -0.00051 -0.00075 -0.00553 -0.00592 1.87382 A9 1.51197 0.00068 0.00163 -0.00132 0.00050 1.51247 A10 1.50061 0.00103 0.00121 0.00740 0.00932 1.50993 A11 2.06984 0.00118 -0.00022 0.01039 0.01090 2.08074 A12 2.51238 0.00064 -0.00153 0.00127 0.00006 2.51243 A13 2.05098 0.00055 0.00002 -0.00134 -0.00140 2.04958 A14 2.48335 -0.00044 -0.00710 -0.00606 -0.01335 2.47000 A15 1.89992 -0.00083 -0.00465 -0.01342 -0.01813 1.88179 A16 1.46446 -0.00050 -0.00290 -0.00573 -0.00855 1.45591 A17 1.66825 0.00003 -0.00030 0.00497 0.00460 1.67285 A18 2.28530 -0.00009 -0.00175 0.00358 0.00163 2.28693 A19 1.02958 0.00017 -0.00378 0.00269 -0.00110 1.02848 A20 1.02943 -0.00014 -0.00362 0.00028 -0.00333 1.02610 A21 1.04989 -0.00029 -0.00257 -0.00293 -0.00560 1.04429 A22 1.03044 -0.00005 -0.00232 -0.00102 -0.00338 1.02707 A23 1.02718 -0.00026 -0.00212 -0.00329 -0.00540 1.02178 A24 2.09911 0.00375 0.02144 0.01489 0.03127 2.13038 A25 1.79245 -0.00207 0.03770 -0.01654 0.01897 1.81142 A26 1.82809 -0.00059 -0.00295 -0.00059 -0.00772 1.82037 A27 2.12813 0.00178 -0.00907 0.00647 -0.01132 2.11681 A28 2.16929 -0.00048 0.00563 -0.01389 -0.00830 2.16099 A29 1.89143 -0.00037 0.00124 -0.00248 -0.00141 1.89002 A30 2.20925 0.00014 -0.00095 -0.00107 -0.00201 2.20724 A31 2.18223 0.00023 -0.00038 0.00350 0.00324 2.18547 A32 2.18471 -0.00025 0.00152 -0.00406 -0.00256 2.18215 A33 1.87134 -0.00014 -0.00088 0.00055 -0.00021 1.87113 A34 2.19574 0.00002 0.00068 -0.00172 -0.00100 2.19474 A35 2.20677 0.00014 -0.00016 0.00203 0.00170 2.20847 A36 2.10108 0.00021 0.00058 0.00134 0.00191 2.10299 A37 1.89064 -0.00008 0.00126 -0.00023 0.00101 1.89165 A38 2.22228 -0.00006 -0.00284 -0.00188 -0.00476 2.21752 A39 2.16939 0.00015 0.00192 0.00218 0.00409 2.17349 A40 2.10597 0.00043 -0.00396 0.00630 0.00234 2.10831 A41 1.87750 0.00039 -0.00124 0.00030 -0.00096 1.87654 A42 2.20253 -0.00021 -0.00026 0.00249 0.00203 2.20456 A43 2.20215 -0.00019 0.00190 -0.00267 -0.00066 2.20149 A44 2.22216 -0.00009 -0.00017 -0.00053 -0.00090 2.22126 A45 1.89058 0.00022 0.00013 0.00243 0.00250 1.89308 A46 2.21806 -0.00027 -0.00332 -0.00725 -0.01056 2.20750 A47 2.17163 0.00005 0.00270 0.00534 0.00806 2.17969 A48 1.94879 -0.00038 -0.00122 -0.00272 -0.00395 1.94485 A49 1.94464 -0.00034 0.00055 -0.00340 -0.00286 1.94178 A50 1.91922 -0.00033 -0.00272 -0.00009 -0.00281 1.91641 A51 1.88050 0.00028 0.00282 -0.00055 0.00226 1.88275 A52 1.88678 0.00038 0.00005 0.00281 0.00285 1.88962 A53 1.88155 0.00045 0.00068 0.00437 0.00505 1.88659 A54 1.94440 -0.00034 0.00105 -0.00228 -0.00123 1.94317 A55 1.92510 -0.00042 -0.00206 -0.00256 -0.00464 1.92046 A56 1.94911 -0.00040 -0.00082 -0.00251 -0.00333 1.94578 A57 1.87567 0.00042 -0.00053 0.00289 0.00236 1.87803 A58 1.88267 0.00039 0.00207 0.00223 0.00430 1.88698 A59 1.88413 0.00041 0.00036 0.00267 0.00302 1.88715 A60 1.94114 -0.00034 0.00023 -0.00263 -0.00241 1.93873 A61 1.95563 -0.00060 -0.00187 -0.00392 -0.00580 1.94982 A62 1.91513 -0.00025 -0.00027 -0.00063 -0.00090 1.91423 A63 1.88888 0.00038 0.00012 0.00102 0.00112 1.89000 A64 1.87321 0.00048 0.00137 0.00438 0.00575 1.87896 A65 1.88718 0.00041 0.00057 0.00229 0.00286 1.89004 A66 1.94064 -0.00042 -0.00140 -0.00246 -0.00387 1.93677 A67 1.93826 -0.00028 -0.00192 -0.00204 -0.00397 1.93429 A68 1.94050 -0.00061 0.00223 -0.00347 -0.00124 1.93926 A69 1.88690 0.00032 -0.00030 0.00149 0.00117 1.88806 A70 1.87399 0.00060 0.00059 0.00397 0.00457 1.87856 A71 1.88087 0.00048 0.00090 0.00298 0.00387 1.88474 A72 1.95347 -0.00053 -0.00087 -0.00381 -0.00470 1.94878 A73 1.95802 -0.00052 -0.00318 -0.00241 -0.00561 1.95242 A74 1.89768 -0.00016 -0.00050 -0.00054 -0.00103 1.89665 A75 1.88797 0.00044 0.00173 0.00132 0.00302 1.89100 A76 1.89026 0.00029 -0.00008 0.00094 0.00086 1.89112 A77 1.87366 0.00054 0.00316 0.00498 0.00815 1.88181 A78 1.75962 0.00113 0.01772 -0.00028 0.01600 1.77563 D1 -0.19160 -0.00022 -0.00635 -0.00295 -0.00990 -0.20150 D2 1.76889 -0.00048 -0.00334 -0.00450 -0.00861 1.76027 D3 -1.76914 -0.00039 -0.01086 0.00430 -0.00694 -1.77608 D4 -1.94317 -0.00028 -0.01817 0.00343 -0.01417 -1.95734 D5 -2.86325 0.00032 -0.00790 0.00903 0.00055 -2.86269 D6 -2.81118 -0.00022 -0.00517 0.00414 -0.00171 -2.81288 D7 -2.23214 -0.00062 -0.00573 -0.00033 -0.00678 -2.23893 D8 0.08668 0.00116 0.11643 -0.00479 0.11126 0.19794 D9 -1.82406 -0.00024 0.11063 -0.02488 0.08585 -1.73821 D10 1.93900 0.00011 0.11798 -0.01566 0.10230 2.04130 D11 2.56505 0.00033 0.11517 -0.01292 0.10218 2.66724 D12 2.84124 0.00023 0.11458 -0.01854 0.09569 2.93693 D13 2.22973 -0.00022 0.11506 -0.02692 0.08717 2.31690 D14 1.66056 -0.00007 0.11716 -0.01765 0.09901 1.75957 D15 1.21393 -0.00014 0.01002 0.00045 0.00951 1.22345 D16 -0.58118 0.00064 0.00070 0.01286 0.01448 -0.56670 D17 -2.58734 0.00080 0.00357 0.02747 0.03075 -2.55658 D18 -2.78894 -0.00024 0.00031 -0.00006 0.00034 -2.78860 D19 2.75855 0.00025 -0.00039 0.00492 0.00468 2.76323 D20 2.43830 -0.00035 0.01560 -0.00620 0.00796 2.44626 D21 0.58294 0.00011 0.00105 0.00526 0.00704 0.58998 D22 -1.29053 0.00033 0.00159 0.00906 0.01085 -1.27968 D23 -2.78383 -0.00010 0.00017 -0.00393 -0.00357 -2.78739 D24 2.77517 0.00003 0.00132 -0.00177 -0.00035 2.77482 D25 -1.99997 -0.00121 0.00114 -0.01370 -0.01280 -2.01277 D26 1.66749 -0.00009 -0.00184 0.00485 0.00344 1.67093 D27 -0.19761 0.00069 0.00059 0.01368 0.01433 -0.18328 D28 2.82048 -0.00002 -0.00254 -0.00409 -0.00670 2.81378 D29 -2.75557 -0.00007 -0.00254 -0.00294 -0.00558 -2.76115 D30 -0.94523 -0.00082 0.00253 -0.00429 -0.00211 -0.94734 D31 -3.11726 0.00076 -0.00039 0.02016 0.02078 -3.09648 D32 0.88304 0.00096 0.00383 0.02093 0.02468 0.90772 D33 -2.77682 0.00040 -0.00303 0.00674 0.00357 -2.77325 D34 2.77780 0.00001 -0.00115 0.00283 0.00150 2.77929 D35 0.12549 -0.00049 0.01240 0.00444 0.01605 0.14154 D36 -1.65294 0.00094 0.00448 0.02028 0.02568 -1.62726 D37 1.92668 0.00119 0.01246 0.03203 0.04457 1.97125 D38 -2.80712 -0.00000 0.00470 0.00932 0.01389 -2.79323 D39 2.73823 -0.00016 0.00549 0.00814 0.01358 2.75181 D40 0.85794 0.00066 -0.06592 0.01184 -0.05794 0.80000 D41 -1.51920 0.00368 0.08216 0.00037 0.08284 -1.43636 D42 -0.69934 0.00179 -0.12441 0.01278 -0.11145 -0.81079 D43 1.41380 -0.00114 0.03063 0.00353 0.02985 1.44365 D44 0.04005 -0.00020 0.00227 -0.01289 -0.01065 0.02940 D45 3.04255 -0.00010 -0.00050 -0.00630 -0.00683 3.03572 D46 -3.07716 -0.00023 0.00697 -0.01075 -0.00381 -3.08096 D47 -0.07466 -0.00014 0.00420 -0.00417 0.00001 -0.07464 D48 0.00709 0.00005 -0.00631 0.01036 0.00406 0.01115 D49 -3.05488 0.00003 0.00068 0.00293 0.00363 -3.05125 D50 3.12477 0.00009 -0.01093 0.00818 -0.00277 3.12200 D51 0.06280 0.00007 -0.00394 0.00076 -0.00320 0.05960 D52 1.22271 -0.00017 0.00322 0.00504 0.00825 1.23096 D53 -0.88099 -0.00003 0.00008 0.00997 0.01005 -0.87094 D54 -2.96612 -0.00016 0.00066 0.00675 0.00741 -2.95871 D55 -0.33019 0.00011 -0.00131 0.00946 0.00814 -0.32205 D56 -2.43388 0.00024 -0.00445 0.01440 0.00994 -2.42395 D57 1.76417 0.00011 -0.00387 0.01117 0.00730 1.77146 D58 2.83966 0.00007 0.00413 0.01203 0.01618 2.85584 D59 0.73597 0.00020 0.00099 0.01697 0.01797 0.75394 D60 -1.34916 0.00008 0.00157 0.01374 0.01533 -1.33383 D61 -0.07212 0.00025 0.00270 0.01043 0.01317 -0.05896 D62 3.11319 0.00006 -0.00492 0.00838 0.00352 3.11671 D63 -3.07349 0.00017 0.00541 0.00417 0.00959 -3.06391 D64 0.11182 -0.00002 -0.00221 0.00213 -0.00006 0.11176 D65 -1.05537 0.00034 0.00044 0.00978 0.01019 -1.04518 D66 -3.13685 0.00030 0.00177 0.00931 0.01107 -3.12579 D67 1.05115 0.00033 0.00325 0.00932 0.01254 1.06369 D68 0.62203 -0.00019 0.00509 -0.00544 -0.00035 0.62168 D69 -1.45946 -0.00022 0.00643 -0.00590 0.00052 -1.45893 D70 2.72855 -0.00020 0.00790 -0.00590 0.00200 2.73055 D71 -2.68493 -0.00010 0.00177 0.00219 0.00399 -2.68094 D72 1.51677 -0.00014 0.00310 0.00173 0.00486 1.52163 D73 -0.57841 -0.00011 0.00458 0.00173 0.00633 -0.57207 D74 0.07668 -0.00020 -0.00655 -0.00422 -0.01080 0.06588 D75 -3.11083 -0.00029 0.00160 -0.00176 -0.00019 -3.11103 D76 -3.10699 -0.00003 0.00060 -0.00238 -0.00173 -3.10871 D77 -0.01132 -0.00011 0.00876 0.00009 0.00888 -0.00244 D78 0.66113 0.00033 0.00802 0.01632 0.02438 0.68551 D79 -1.45560 0.00052 0.00902 0.01962 0.02867 -1.42693 D80 2.73104 0.00056 0.00969 0.01971 0.02943 2.76047 D81 2.22082 -0.00015 0.01124 0.00723 0.01847 2.23928 D82 0.10409 0.00004 0.01224 0.01053 0.02275 0.12684 D83 -1.99246 0.00008 0.01291 0.01061 0.02352 -1.96894 D84 -0.87054 -0.00036 0.00254 0.00495 0.00748 -0.86306 D85 -2.98727 -0.00018 0.00354 0.00825 0.01176 -2.97550 D86 1.19937 -0.00013 0.00421 0.00834 0.01253 1.21190 D87 -0.05169 0.00008 0.00804 -0.00391 0.00412 -0.04757 D88 3.01290 0.00008 0.00099 0.00256 0.00349 3.01640 D89 3.13581 0.00016 -0.00002 -0.00655 -0.00655 3.12926 D90 -0.08278 0.00016 -0.00707 -0.00008 -0.00718 -0.08996 D91 1.01068 -0.00019 -0.00212 -0.00065 -0.00278 1.00790 D92 -1.09123 -0.00011 0.00052 0.00049 0.00100 -1.09023 D93 3.09777 -0.00012 -0.00082 0.00042 -0.00041 3.09736 D94 2.57811 0.00009 -0.00817 0.00083 -0.00733 2.57077 D95 0.47620 0.00017 -0.00554 0.00198 -0.00356 0.47264 D96 -1.61799 0.00015 -0.00687 0.00190 -0.00497 -1.62296 D97 -0.61773 0.00000 0.00134 0.00386 0.00520 -0.61253 D98 -2.71963 0.00008 0.00398 0.00500 0.00897 -2.71066 D99 1.46936 0.00007 0.00264 0.00492 0.00756 1.47693 D100 1.27310 -0.00080 -0.03324 -0.05771 -0.09092 1.18218 D101 -0.85305 -0.00061 -0.03254 -0.05489 -0.08741 -0.94046 D102 -2.92266 -0.00086 -0.03420 -0.05925 -0.09342 -3.01608 D103 -0.39984 -0.00014 -0.03513 -0.03415 -0.06930 -0.46914 D104 -2.52599 0.00006 -0.03443 -0.03133 -0.06579 -2.59178 D105 1.68758 -0.00020 -0.03609 -0.03569 -0.07180 1.61579 D106 2.83341 -0.00016 -0.02693 -0.04244 -0.06935 2.76406 D107 0.70726 0.00003 -0.02623 -0.03962 -0.06584 0.64142 D108 -1.36235 -0.00023 -0.02789 -0.04398 -0.07185 -1.43420 Item Value Threshold Converged? Maximum Force 0.018185 0.000450 NO RMS Force 0.001488 0.000300 NO Maximum Displacement 0.228238 0.001800 NO RMS Displacement 0.031344 0.001200 NO Predicted change in Energy=-1.527483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.140375 -2.118722 10.816864 2 16 0 1.449496 0.165991 10.932335 3 16 0 3.342073 1.019820 11.029409 4 16 0 4.931447 -1.652411 10.560622 5 16 0 3.249125 -2.902856 10.397445 6 8 0 0.726677 -2.596322 12.389624 7 6 0 0.656987 -2.601087 8.528704 8 6 0 0.389475 -3.767330 9.350031 9 6 0 -0.709286 -3.432530 10.221154 10 6 0 -1.061470 -2.057181 9.998375 11 6 0 -0.234537 -1.565616 8.920409 12 6 0 1.667636 -2.501424 7.421700 13 6 0 1.015971 -5.121054 9.181592 14 6 0 -1.365120 -4.324380 11.230774 15 6 0 -2.128147 -1.284597 10.719050 16 6 0 -0.383980 -0.226441 8.269139 17 1 0 2.419821 -3.296862 7.492817 18 1 0 2.193646 -1.536236 7.447879 19 1 0 1.162373 -2.589747 6.445474 20 1 0 2.062119 -5.039652 8.857982 21 1 0 0.473163 -5.695357 8.413349 22 1 0 0.991765 -5.694730 10.117655 23 1 0 -1.414635 -3.837397 12.216005 24 1 0 -0.828054 -5.274275 11.342898 25 1 0 -2.396960 -4.545805 10.915318 26 1 0 -1.847886 -0.224864 10.818351 27 1 0 -2.292252 -1.691687 11.726554 28 1 0 -3.086308 -1.327193 10.174211 29 1 0 0.542442 0.086355 7.767891 30 1 0 -0.665035 0.550342 8.991652 31 1 0 -1.184152 -0.289090 7.512503 32 16 0 4.397641 0.027879 9.590984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.308420 0.000000 3 S 3.839674 2.078532 0.000000 4 S 3.828228 3.945724 3.144310 0.000000 5 S 2.288581 3.597582 3.974343 2.102486 0.000000 6 O 1.694940 3.205703 4.665508 4.681485 3.228852 7 C 2.387890 3.749965 5.155016 4.826975 3.209741 8 C 2.330957 4.370166 5.869834 5.154408 3.165752 9 C 2.345679 4.256228 6.073731 5.924688 3.997581 10 C 2.349859 3.481340 5.470115 6.032828 4.410856 11 C 2.406834 3.143609 4.891268 5.420813 4.013196 12 C 3.457109 4.414436 5.312105 4.607181 3.393717 13 C 3.421051 5.586224 6.821695 5.409636 3.374267 14 C 3.363593 5.307971 7.124513 6.872793 4.899635 15 C 3.374696 3.866423 5.943902 7.070944 5.624700 16 C 3.520695 3.257031 4.801639 5.961380 4.989222 17 H 3.751570 4.976260 5.656127 4.292308 3.046284 18 H 3.577531 3.948768 4.547489 4.147073 3.417839 19 H 4.396748 5.273372 6.228364 5.658530 4.480027 20 H 3.635748 5.637107 6.562818 4.754517 2.888741 21 H 4.360547 6.453984 7.756804 6.390030 4.409156 22 H 3.646753 5.934751 7.172198 5.661948 3.601183 23 H 3.382236 5.087060 6.901221 6.912830 5.092267 24 H 3.756186 5.912046 7.556710 6.848482 4.810498 25 H 4.291056 6.082477 7.995354 7.886893 5.903028 26 H 3.537854 3.322422 5.341298 6.932797 5.773069 27 H 3.576706 4.252344 6.291574 7.317292 5.825832 28 H 4.347916 4.835066 6.896660 8.033646 6.532247 29 H 3.810003 3.292839 4.398498 5.485071 4.814152 30 H 3.703351 2.895724 4.519932 6.215657 5.405689 31 H 4.435063 4.340328 5.879506 6.967799 5.899882 32 S 4.089065 3.241891 2.041380 2.012093 3.249412 6 7 8 9 10 6 O 0.000000 7 C 3.861552 0.000000 8 C 3.274766 1.451297 0.000000 9 C 2.731940 2.328602 1.441604 0.000000 10 C 3.034175 2.325696 2.334567 1.437098 0.000000 11 C 3.744561 1.421424 2.328414 2.324369 1.444807 12 C 5.057141 1.502266 2.637172 3.788623 3.779501 13 C 4.092607 2.627806 1.501145 2.628367 3.790807 14 C 2.950379 3.789438 2.631749 1.498281 2.598307 15 C 3.558295 3.779912 3.791649 2.621962 1.501352 16 C 4.881423 2.605750 3.782124 3.767651 2.607846 17 H 5.228404 2.159803 2.791574 4.153738 4.464753 18 H 5.262758 2.159494 3.442528 4.440046 4.167997 19 H 5.960099 2.143685 3.228083 4.297574 4.225187 20 H 4.497306 2.833623 2.158391 3.481633 4.466816 21 H 5.047678 3.101870 2.145149 3.128375 4.254848 22 H 3.851266 3.493919 2.160294 2.832284 4.178728 23 H 2.481054 4.406390 3.387260 2.154267 2.865620 24 H 3.268678 4.155835 2.779348 2.159731 3.494555 25 H 3.966254 4.336409 3.289432 2.137635 2.969438 26 H 3.836807 4.142862 4.439687 3.455745 2.155967 27 H 3.220553 4.444239 4.140992 2.793304 2.152907 28 H 4.588856 4.282844 4.326039 3.175670 2.159575 29 H 5.347066 2.795407 4.168627 4.468543 3.484586 30 H 4.835760 3.448706 4.459005 4.168561 2.823088 31 H 5.723714 3.125346 4.236858 4.176542 3.052992 32 S 5.309877 4.693868 5.525130 6.200988 5.857930 11 12 13 14 15 11 C 0.000000 12 C 2.596175 0.000000 13 C 3.777979 3.222476 0.000000 14 C 3.771840 5.199022 3.240900 0.000000 15 C 2.626755 5.173119 5.193040 3.175587 0.000000 16 C 1.496622 3.178495 5.172009 5.150439 3.188084 17 H 3.475751 1.097070 2.854897 5.417923 5.928053 18 H 2.839944 1.099528 4.152542 5.894817 5.426029 19 H 3.020844 1.102773 3.730320 5.682980 5.549269 20 H 4.165027 2.942979 1.098079 4.229388 5.926411 21 H 4.220510 3.551245 1.102116 3.632733 5.615860 22 H 4.470659 4.233459 1.098136 2.944792 5.435513 23 H 4.173077 5.854108 4.094299 1.100129 3.044136 24 H 4.469325 5.412298 2.845197 1.096956 4.242282 25 H 4.187751 5.736357 3.871022 1.101469 3.278149 26 H 2.828904 5.392482 5.903671 4.148395 1.100654 27 H 3.482030 5.904926 5.402011 2.834862 1.098961 28 H 3.124334 5.617394 5.675153 3.614131 1.103058 29 H 2.158936 2.842975 5.416631 5.923254 4.209620 30 H 2.160482 4.149624 5.918327 5.409870 2.914035 31 H 2.124497 3.610452 5.565454 5.490160 3.487708 32 S 4.944286 4.307679 6.173720 7.405436 6.751373 16 17 18 19 20 16 C 0.000000 17 H 4.229830 0.000000 18 H 3.005693 1.775663 0.000000 19 H 3.361871 1.782727 1.782758 0.000000 20 H 5.431127 2.242531 3.778838 3.554121 0.000000 21 H 5.537556 3.223295 4.603312 3.740635 1.775508 22 H 5.933959 3.831304 5.085794 4.811957 1.778078 23 H 5.447844 6.107678 6.407033 6.441787 4.980919 24 H 5.926704 5.411282 6.186662 5.929017 3.818764 25 H 5.450803 6.039432 6.492634 6.039413 4.935575 26 H 2.939644 6.221710 5.423446 5.811745 6.504873 27 H 4.212145 6.534887 6.201170 6.374225 6.196622 28 H 3.484756 6.433267 5.945965 5.792133 6.482369 29 H 1.098795 3.878965 2.337024 3.048708 5.456525 30 H 1.097456 5.154010 3.861231 4.436507 6.221196 31 H 1.103040 4.694220 3.601260 3.455105 5.909013 32 S 4.967480 4.400907 3.449195 5.216623 5.627773 21 22 23 24 25 21 H 0.000000 22 H 1.781462 0.000000 23 H 4.634220 3.693714 0.000000 24 H 3.233069 2.233774 1.780733 0.000000 25 H 3.977301 3.666026 1.777242 1.781841 0.000000 26 H 6.410741 6.202743 3.897632 5.178007 4.356766 27 H 5.886784 5.421962 2.369355 3.889216 2.969016 28 H 5.903501 5.975722 3.642051 4.695210 3.374004 29 H 5.818041 6.256534 6.245935 6.587510 6.324815 30 H 6.374848 6.558490 5.496418 6.283398 5.715834 31 H 5.725901 6.382975 5.896316 6.296888 5.582981 32 S 7.038734 6.680242 7.457456 7.647870 8.296930 26 27 28 29 30 26 H 0.000000 27 H 1.781534 0.000000 28 H 1.778688 1.781333 0.000000 29 H 3.887909 5.183429 4.577807 0.000000 30 H 2.310175 3.892841 3.284226 1.780696 0.000000 31 H 3.372432 4.577487 3.432280 1.785304 1.778204 32 S 6.370001 7.229954 7.627966 4.264932 5.124730 31 32 31 H 0.000000 32 S 5.964643 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.427449 0.001590 -0.524430 2 16 0 0.998726 -1.803390 -0.332395 3 16 0 3.064947 -1.589681 -0.405573 4 16 0 3.069427 1.554623 -0.400832 5 16 0 0.981863 1.794150 -0.329064 6 8 0 -0.982981 -0.032909 -2.125372 7 6 0 -1.150623 0.506021 1.694711 8 6 0 -1.949220 1.242085 0.732050 9 6 0 -2.703111 0.274491 -0.025336 10 6 0 -2.316517 -1.040379 0.406999 11 6 0 -1.384242 -0.882406 1.499415 12 6 0 -0.259171 1.094362 2.751106 13 6 0 -2.099074 2.734657 0.675404 14 6 0 -3.692399 0.553461 -1.115442 15 6 0 -2.825233 -2.342045 -0.141573 16 6 0 -0.852874 -2.000989 2.339830 17 1 0 -0.011541 2.139966 2.529854 18 1 0 0.683550 0.534597 2.834188 19 1 0 -0.765994 1.058818 3.729868 20 1 0 -1.164930 3.240778 0.952878 21 1 0 -2.878608 3.062943 1.381955 22 1 0 -2.384852 3.072332 -0.329688 23 1 0 -3.461723 -0.031293 -2.018291 24 1 0 -3.707268 1.615933 -1.387922 25 1 0 -4.702498 0.268038 -0.781574 26 1 0 -2.044490 -3.116981 -0.104781 27 1 0 -3.145325 -2.227203 -1.186594 28 1 0 -3.687543 -2.708591 0.440493 29 1 0 0.090369 -1.725892 2.831728 30 1 0 -0.682231 -2.910289 1.749522 31 1 0 -1.594922 -2.239527 3.120318 32 16 0 3.433494 -0.001021 0.822257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4294397 0.2283915 0.2060247 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2278.8703404151 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39818 LenP2D= 82932. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.16D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999831 -0.017831 0.002946 -0.003436 Ang= -2.11 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 21051603. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1686. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 348 32. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 670. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 753 102. Error on total polarization charges = 0.01950 SCF Done: E(RMN15L) = -2534.03189641 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39818 LenP2D= 82932. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000136501 0.001361729 -0.002965157 2 16 -0.001568949 -0.003247705 -0.002497643 3 16 0.001231048 0.001237386 0.001511298 4 16 0.000516023 -0.007788866 0.002645427 5 16 0.003423745 0.002563201 0.001968561 6 8 -0.000484868 -0.002001198 0.001449409 7 6 -0.001291387 0.001548124 0.000097138 8 6 -0.000270463 -0.000025699 0.001819617 9 6 -0.001369270 0.001081688 -0.000204102 10 6 0.000713222 -0.000893687 0.001039657 11 6 -0.000791430 0.000049531 0.000451848 12 6 -0.000528574 -0.000813271 -0.000216219 13 6 -0.000277757 0.000435210 0.000014478 14 6 0.000006775 0.000260655 -0.000495505 15 6 -0.000050796 0.000109671 -0.000862810 16 6 0.000324934 -0.000461089 -0.000493773 17 1 0.000433363 -0.000409504 0.000010722 18 1 0.000860812 0.001243041 0.000107040 19 1 -0.000207048 0.000151214 -0.000406048 20 1 0.000873109 0.000217304 -0.000120831 21 1 -0.000329039 -0.000242581 -0.000365470 22 1 0.000046004 -0.000331668 0.000605023 23 1 0.000069413 0.000493448 0.000661293 24 1 0.000569756 -0.000657817 0.000176024 25 1 -0.000374523 -0.000180346 -0.000241646 26 1 0.000242712 0.000432809 0.000047383 27 1 -0.000148616 -0.000359817 0.000802139 28 1 -0.000149065 -0.000269613 -0.000296216 29 1 0.000855136 0.000311235 0.000073870 30 1 -0.000439408 0.000666823 0.000518056 31 1 0.000004978 -0.000165659 -0.000488782 32 16 -0.001753336 0.005685453 -0.004344782 ------------------------------------------------------------------- Cartesian Forces: Max 0.007788866 RMS 0.001486177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007177125 RMS 0.000699561 Search for a local minimum. Step number 8 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.88D-03 DEPred=-1.53D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.22D-01 DXNew= 4.0363D+00 1.2646D+00 Trust test= 1.23D+00 RLast= 4.22D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.00658 0.00765 0.00810 0.00853 Eigenvalues --- 0.00901 0.01166 0.01937 0.02014 0.02359 Eigenvalues --- 0.02875 0.02975 0.03965 0.04098 0.04337 Eigenvalues --- 0.04493 0.04780 0.04925 0.05178 0.05706 Eigenvalues --- 0.05733 0.05793 0.05798 0.05803 0.05806 Eigenvalues --- 0.05955 0.05957 0.05973 0.06061 0.06391 Eigenvalues --- 0.06629 0.08315 0.08557 0.09215 0.09519 Eigenvalues --- 0.09774 0.13731 0.15811 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16014 0.16031 0.16236 0.17733 0.19168 Eigenvalues --- 0.20415 0.20892 0.21987 0.22152 0.22588 Eigenvalues --- 0.23478 0.23797 0.24180 0.31056 0.31387 Eigenvalues --- 0.32440 0.32780 0.33061 0.33146 0.33537 Eigenvalues --- 0.34374 0.36741 0.38442 0.41612 0.51102 Eigenvalues --- 0.52501 0.57462 0.57534 0.57602 0.57658 Eigenvalues --- 0.57661 0.57731 0.57777 0.57821 0.57867 Eigenvalues --- 0.57917 0.57968 0.58011 0.58043 0.58234 RFO step: Lambda=-5.40187137D-04 EMin= 3.46121217D-03 Quartic linear search produced a step of 0.25544. Iteration 1 RMS(Cart)= 0.01367314 RMS(Int)= 0.00026638 Iteration 2 RMS(Cart)= 0.00026222 RMS(Int)= 0.00009406 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36228 -0.00230 -0.00450 -0.01210 -0.01662 4.34566 R2 4.32479 0.00126 -0.00441 0.00733 0.00282 4.32761 R3 3.20297 0.00203 -0.00075 0.00455 0.00380 3.20678 R4 4.51246 -0.00060 -0.00209 -0.00429 -0.00640 4.50605 R5 4.40487 -0.00092 0.00182 -0.01415 -0.01234 4.39253 R6 4.43269 0.00004 0.00479 0.00301 0.00783 4.44052 R7 4.44059 0.00011 0.01040 0.00251 0.01290 4.45349 R8 4.54826 -0.00008 0.00379 -0.00331 0.00048 4.54874 R9 3.92786 0.00191 0.00886 0.00731 0.01626 3.94411 R10 3.85765 0.00085 -0.01813 0.00327 -0.01484 3.84281 R11 3.97312 -0.00248 -0.00339 -0.01022 -0.01367 3.95945 R12 3.80231 0.00718 0.01892 0.01137 0.03039 3.83269 R13 2.74255 0.00110 -0.00025 0.00313 0.00288 2.74543 R14 2.68610 -0.00062 0.00028 -0.00173 -0.00144 2.68467 R15 2.83887 0.00076 0.00056 0.00225 0.00281 2.84168 R16 2.72424 -0.00000 0.00051 -0.00058 -0.00009 2.72415 R17 2.83675 0.00004 0.00137 -0.00013 0.00124 2.83799 R18 2.71572 -0.00088 -0.00018 -0.00168 -0.00188 2.71384 R19 2.83134 -0.00001 0.00122 -0.00058 0.00064 2.83198 R20 2.73029 0.00031 -0.00082 0.00058 -0.00020 2.73009 R21 2.83714 -0.00012 0.00161 -0.00098 0.00063 2.83778 R22 2.82821 0.00042 0.00127 0.00089 0.00217 2.83037 R23 2.07316 0.00059 -0.00104 0.00184 0.00080 2.07396 R24 2.07781 0.00151 -0.00120 0.00349 0.00229 2.08010 R25 2.08394 0.00044 -0.00150 0.00170 0.00021 2.08414 R26 2.07507 0.00088 -0.00112 0.00243 0.00131 2.07638 R27 2.08270 0.00055 -0.00146 0.00191 0.00045 2.08315 R28 2.07518 0.00068 -0.00137 0.00207 0.00070 2.07587 R29 2.07894 0.00080 -0.00142 0.00231 0.00088 2.07983 R30 2.07295 0.00087 -0.00113 0.00240 0.00127 2.07422 R31 2.08147 0.00047 -0.00134 0.00170 0.00035 2.08183 R32 2.07993 0.00048 -0.00121 0.00171 0.00050 2.08043 R33 2.07674 0.00089 -0.00123 0.00247 0.00123 2.07797 R34 2.08448 0.00028 -0.00152 0.00138 -0.00014 2.08433 R35 2.07642 0.00078 -0.00117 0.00228 0.00111 2.07753 R36 2.07389 0.00093 -0.00138 0.00256 0.00118 2.07507 R37 2.08444 0.00033 -0.00141 0.00148 0.00007 2.08451 A1 1.79763 -0.00064 -0.00124 -0.00497 -0.00640 1.79123 A2 1.83916 0.00119 0.00681 0.01086 0.01771 1.85687 A3 1.84936 -0.00096 -0.00225 -0.00742 -0.00963 1.83972 A4 2.45691 -0.00058 -0.00267 -0.00459 -0.00721 2.44970 A5 2.30857 -0.00037 -0.00307 -0.00149 -0.00446 2.30411 A6 1.68804 -0.00017 -0.00195 -0.00102 -0.00285 1.68519 A7 1.45903 -0.00070 -0.00209 -0.00599 -0.00799 1.45104 A8 1.87382 -0.00056 -0.00151 -0.00499 -0.00645 1.86738 A9 1.51247 0.00088 0.00013 0.00570 0.00584 1.51831 A10 1.50993 0.00091 0.00238 0.00406 0.00650 1.51644 A11 2.08074 0.00094 0.00279 0.00471 0.00754 2.08829 A12 2.51243 0.00081 0.00001 0.00509 0.00511 2.51754 A13 2.04958 0.00070 -0.00036 0.00504 0.00466 2.05424 A14 2.47000 -0.00024 -0.00341 -0.00246 -0.00591 2.46409 A15 1.88179 -0.00062 -0.00463 -0.00443 -0.00906 1.87273 A16 1.45591 -0.00045 -0.00218 -0.00227 -0.00438 1.45153 A17 1.67285 -0.00015 0.00118 -0.00024 0.00095 1.67381 A18 2.28693 -0.00007 0.00042 0.00010 0.00047 2.28740 A19 1.02848 0.00025 -0.00028 0.00026 -0.00003 1.02845 A20 1.02610 -0.00006 -0.00085 -0.00055 -0.00140 1.02470 A21 1.04429 -0.00012 -0.00143 0.00086 -0.00058 1.04371 A22 1.02707 0.00017 -0.00086 0.00272 0.00185 1.02891 A23 1.02178 0.00008 -0.00138 0.00055 -0.00083 1.02095 A24 2.13038 0.00079 0.00799 -0.00120 0.00629 2.13667 A25 1.81142 -0.00056 0.00485 -0.00621 -0.00152 1.80990 A26 1.82037 -0.00121 -0.00197 0.00125 -0.00116 1.81921 A27 2.11681 0.00172 -0.00289 0.01272 0.00892 2.12573 A28 2.16099 -0.00015 -0.00212 -0.00042 -0.00255 2.15844 A29 1.89002 -0.00012 -0.00036 0.00071 0.00032 1.89034 A30 2.20724 0.00026 -0.00051 0.00091 0.00039 2.20763 A31 2.18547 -0.00014 0.00083 -0.00145 -0.00060 2.18487 A32 2.18215 -0.00029 -0.00065 -0.00413 -0.00480 2.17735 A33 1.87113 -0.00013 -0.00005 -0.00109 -0.00114 1.86999 A34 2.19474 0.00013 -0.00026 -0.00079 -0.00105 2.19369 A35 2.20847 0.00001 0.00043 0.00128 0.00171 2.21018 A36 2.10299 0.00008 0.00049 -0.00125 -0.00078 2.10222 A37 1.89165 -0.00008 0.00026 -0.00035 -0.00010 1.89155 A38 2.21752 0.00008 -0.00122 -0.00073 -0.00198 2.21554 A39 2.17349 -0.00001 0.00105 0.00080 0.00186 2.17535 A40 2.10831 0.00026 0.00060 0.00359 0.00419 2.11251 A41 1.87654 0.00046 -0.00025 0.00172 0.00146 1.87800 A42 2.20456 -0.00023 0.00052 -0.00079 -0.00029 2.20427 A43 2.20149 -0.00023 -0.00017 -0.00098 -0.00113 2.20035 A44 2.22126 -0.00004 -0.00023 -0.00380 -0.00411 2.21715 A45 1.89308 -0.00014 0.00064 -0.00137 -0.00074 1.89234 A46 2.20750 -0.00013 -0.00270 -0.00316 -0.00590 2.20160 A47 2.17969 0.00028 0.00206 0.00470 0.00680 2.18648 A48 1.94485 0.00006 -0.00101 0.00073 -0.00028 1.94456 A49 1.94178 0.00001 -0.00073 0.00002 -0.00071 1.94107 A50 1.91641 0.00005 -0.00072 0.00060 -0.00012 1.91630 A51 1.88275 -0.00009 0.00058 -0.00110 -0.00053 1.88222 A52 1.88962 0.00002 0.00073 0.00057 0.00129 1.89092 A53 1.88659 -0.00004 0.00129 -0.00087 0.00041 1.88701 A54 1.94317 -0.00021 -0.00031 -0.00141 -0.00172 1.94144 A55 1.92046 -0.00005 -0.00118 0.00016 -0.00103 1.91943 A56 1.94578 0.00004 -0.00085 0.00048 -0.00037 1.94541 A57 1.87803 0.00016 0.00060 0.00102 0.00162 1.87965 A58 1.88698 0.00003 0.00110 -0.00058 0.00052 1.88749 A59 1.88715 0.00004 0.00077 0.00040 0.00116 1.88832 A60 1.93873 -0.00024 -0.00062 -0.00172 -0.00234 1.93639 A61 1.94982 -0.00006 -0.00148 -0.00031 -0.00180 1.94802 A62 1.91423 0.00000 -0.00023 0.00062 0.00039 1.91462 A63 1.89000 0.00008 0.00029 -0.00041 -0.00013 1.88987 A64 1.87896 0.00017 0.00147 0.00133 0.00280 1.88176 A65 1.89004 0.00006 0.00073 0.00059 0.00132 1.89136 A66 1.93677 -0.00006 -0.00099 0.00010 -0.00089 1.93588 A67 1.93429 0.00006 -0.00101 0.00036 -0.00066 1.93363 A68 1.93926 -0.00041 -0.00032 -0.00253 -0.00285 1.93641 A69 1.88806 0.00004 0.00030 0.00053 0.00082 1.88889 A70 1.87856 0.00026 0.00117 0.00167 0.00284 1.88140 A71 1.88474 0.00012 0.00099 -0.00002 0.00096 1.88570 A72 1.94878 -0.00024 -0.00120 -0.00196 -0.00316 1.94561 A73 1.95242 0.00014 -0.00143 0.00111 -0.00032 1.95209 A74 1.89665 -0.00000 -0.00026 0.00064 0.00037 1.89702 A75 1.89100 -0.00004 0.00077 -0.00131 -0.00055 1.89045 A76 1.89112 0.00011 0.00022 0.00064 0.00085 1.89197 A77 1.88181 0.00003 0.00208 0.00098 0.00306 1.88487 A78 1.77563 -0.00053 0.00409 -0.00192 0.00209 1.77771 D1 -0.20150 0.00016 -0.00253 -0.00927 -0.01181 -0.21331 D2 1.76027 -0.00027 -0.00220 -0.01276 -0.01506 1.74522 D3 -1.77608 -0.00037 -0.00177 -0.01220 -0.01402 -1.79009 D4 -1.95734 -0.00025 -0.00362 -0.00741 -0.01098 -1.96832 D5 -2.86269 0.00008 0.00014 -0.00628 -0.00626 -2.86896 D6 -2.81288 -0.00030 -0.00044 -0.01160 -0.01213 -2.82501 D7 -2.23893 -0.00042 -0.00173 -0.01329 -0.01513 -2.25405 D8 0.19794 0.00027 0.02842 -0.01527 0.01311 0.21105 D9 -1.73821 -0.00057 0.02193 -0.02339 -0.00148 -1.73968 D10 2.04130 -0.00052 0.02613 -0.02163 0.00449 2.04579 D11 2.66724 -0.00018 0.02610 -0.01983 0.00626 2.67349 D12 2.93693 -0.00002 0.02444 -0.01941 0.00498 2.94191 D13 2.31690 -0.00030 0.02227 -0.02040 0.00174 2.31864 D14 1.75957 -0.00070 0.02529 -0.02359 0.00163 1.76120 D15 1.22345 -0.00026 0.00243 -0.00328 -0.00096 1.22249 D16 -0.56670 0.00017 0.00370 0.00033 0.00413 -0.56258 D17 -2.55658 0.00004 0.00786 0.00223 0.00999 -2.54659 D18 -2.78860 -0.00020 0.00009 -0.00101 -0.00089 -2.78949 D19 2.76323 0.00011 0.00120 -0.00012 0.00111 2.76434 D20 2.44626 -0.00022 0.00203 -0.00821 -0.00633 2.43993 D21 0.58998 -0.00016 0.00180 -0.00396 -0.00209 0.58790 D22 -1.27968 0.00016 0.00277 0.00015 0.00297 -1.27671 D23 -2.78739 0.00001 -0.00091 -0.00254 -0.00343 -2.79082 D24 2.77482 -0.00007 -0.00009 -0.00208 -0.00215 2.77267 D25 -2.01277 -0.00067 -0.00327 -0.01006 -0.01333 -2.02609 D26 1.67093 -0.00036 0.00088 -0.00433 -0.00341 1.66753 D27 -0.18328 0.00049 0.00366 0.00243 0.00613 -0.17715 D28 2.81378 0.00029 -0.00171 -0.00005 -0.00178 2.81200 D29 -2.76115 0.00010 -0.00142 -0.00009 -0.00153 -2.76268 D30 -0.94734 -0.00067 -0.00054 -0.00727 -0.00785 -0.95519 D31 -3.09648 0.00007 0.00531 -0.00090 0.00453 -3.09194 D32 0.90772 0.00049 0.00630 0.00359 0.00989 0.91761 D33 -2.77325 0.00035 0.00091 0.00077 0.00167 -2.77158 D34 2.77929 -0.00013 0.00038 -0.00147 -0.00112 2.77817 D35 0.14154 -0.00034 0.00410 -0.00013 0.00385 0.14539 D36 -1.62726 0.00074 0.00656 0.00856 0.01521 -1.61205 D37 1.97125 0.00062 0.01139 0.00911 0.02052 1.99177 D38 -2.79323 -0.00009 0.00355 0.00496 0.00849 -2.78474 D39 2.75181 -0.00010 0.00347 0.00498 0.00846 2.76027 D40 0.80000 0.00070 -0.01480 0.02498 0.00976 0.80976 D41 -1.43636 0.00011 0.02116 -0.01293 0.00823 -1.42814 D42 -0.81079 0.00026 -0.02847 0.02684 -0.00169 -0.81248 D43 1.44365 -0.00048 0.00763 -0.01530 -0.00810 1.43555 D44 0.02940 0.00016 -0.00272 0.01050 0.00777 0.03717 D45 3.03572 0.00021 -0.00175 0.00604 0.00430 3.04002 D46 -3.08096 -0.00001 -0.00097 0.00472 0.00374 -3.07722 D47 -0.07464 0.00003 0.00000 0.00026 0.00027 -0.07438 D48 0.01115 -0.00018 0.00104 -0.00814 -0.00710 0.00405 D49 -3.05125 -0.00029 0.00093 -0.01066 -0.00970 -3.06095 D50 3.12200 0.00000 -0.00071 -0.00240 -0.00311 3.11889 D51 0.05960 -0.00011 -0.00082 -0.00491 -0.00572 0.05389 D52 1.23096 -0.00013 0.00211 0.00737 0.00947 1.24043 D53 -0.87094 -0.00005 0.00257 0.00826 0.01082 -0.86012 D54 -2.95871 -0.00004 0.00189 0.00894 0.01083 -2.94788 D55 -0.32205 0.00020 0.00208 0.01321 0.01529 -0.30676 D56 -2.42395 0.00028 0.00254 0.01410 0.01664 -2.40731 D57 1.77146 0.00029 0.00186 0.01479 0.01665 1.78811 D58 2.85584 -0.00001 0.00413 0.00645 0.01059 2.86642 D59 0.75394 0.00007 0.00459 0.00734 0.01194 0.76588 D60 -1.33383 0.00008 0.00392 0.00802 0.01195 -1.32189 D61 -0.05896 -0.00010 0.00336 -0.00887 -0.00550 -0.06446 D62 3.11671 0.00005 0.00090 -0.00009 0.00081 3.11752 D63 -3.06391 -0.00016 0.00245 -0.00416 -0.00170 -3.06561 D64 0.11176 -0.00001 -0.00002 0.00462 0.00461 0.11637 D65 -1.04518 0.00021 0.00260 0.00437 0.00697 -1.03821 D66 -3.12579 0.00018 0.00283 0.00389 0.00672 -3.11907 D67 1.06369 0.00013 0.00320 0.00298 0.00619 1.06988 D68 0.62168 -0.00005 -0.00009 0.00394 0.00385 0.62553 D69 -1.45893 -0.00009 0.00013 0.00347 0.00360 -1.45533 D70 2.73055 -0.00014 0.00051 0.00256 0.00307 2.73361 D71 -2.68094 -0.00001 0.00102 -0.00159 -0.00057 -2.68151 D72 1.52163 -0.00004 0.00124 -0.00206 -0.00082 1.52081 D73 -0.57207 -0.00009 0.00162 -0.00297 -0.00135 -0.57343 D74 0.06588 0.00001 -0.00276 0.00407 0.00131 0.06720 D75 -3.11103 -0.00007 -0.00005 0.00229 0.00225 -3.10878 D76 -3.10871 -0.00013 -0.00044 -0.00447 -0.00491 -3.11363 D77 -0.00244 -0.00021 0.00227 -0.00625 -0.00398 -0.00641 D78 0.68551 0.00022 0.00623 0.01080 0.01704 0.70255 D79 -1.42693 0.00032 0.00732 0.01273 0.02006 -1.40687 D80 2.76047 0.00028 0.00752 0.01178 0.01930 2.77977 D81 2.23928 -0.00018 0.00472 0.00074 0.00546 2.24474 D82 0.12684 -0.00008 0.00581 0.00267 0.00848 0.13532 D83 -1.96894 -0.00012 0.00601 0.00171 0.00772 -1.96122 D84 -0.86306 -0.00001 0.00191 0.01088 0.01279 -0.85027 D85 -2.97550 0.00009 0.00301 0.01281 0.01581 -2.95969 D86 1.21190 0.00005 0.00320 0.01186 0.01505 1.22696 D87 -0.04757 0.00010 0.00105 0.00255 0.00360 -0.04397 D88 3.01640 0.00019 0.00089 0.00458 0.00547 3.02186 D89 3.12926 0.00017 -0.00167 0.00432 0.00265 3.13191 D90 -0.08996 0.00026 -0.00183 0.00634 0.00451 -0.08545 D91 1.00790 -0.00008 -0.00071 -0.00175 -0.00245 1.00545 D92 -1.09023 -0.00013 0.00025 -0.00272 -0.00246 -1.09269 D93 3.09736 -0.00006 -0.00011 -0.00125 -0.00135 3.09601 D94 2.57077 0.00010 -0.00187 0.00120 -0.00068 2.57009 D95 0.47264 0.00004 -0.00091 0.00022 -0.00069 0.47195 D96 -1.62296 0.00011 -0.00127 0.00170 0.00043 -1.62253 D97 -0.61253 0.00002 0.00133 -0.00085 0.00048 -0.61205 D98 -2.71066 -0.00004 0.00229 -0.00182 0.00047 -2.71019 D99 1.47693 0.00004 0.00193 -0.00035 0.00158 1.47851 D100 1.18218 -0.00046 -0.02323 -0.03401 -0.05721 1.12497 D101 -0.94046 -0.00034 -0.02233 -0.03171 -0.05402 -0.99448 D102 -3.01608 -0.00047 -0.02386 -0.03400 -0.05784 -3.07392 D103 -0.46914 -0.00011 -0.01770 -0.02773 -0.04545 -0.51459 D104 -2.59178 0.00000 -0.01681 -0.02544 -0.04226 -2.63404 D105 1.61579 -0.00012 -0.01834 -0.02773 -0.04609 1.56970 D106 2.76406 -0.00022 -0.01772 -0.03030 -0.04802 2.71604 D107 0.64142 -0.00010 -0.01682 -0.02801 -0.04483 0.59659 D108 -1.43420 -0.00023 -0.01835 -0.03030 -0.04866 -1.48286 Item Value Threshold Converged? Maximum Force 0.007177 0.000450 NO RMS Force 0.000700 0.000300 NO Maximum Displacement 0.090454 0.001800 NO RMS Displacement 0.013674 0.001200 NO Predicted change in Energy=-3.590675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.142746 -2.122085 10.813545 2 16 0 1.453206 0.154501 10.908641 3 16 0 3.348590 1.021960 11.014281 4 16 0 4.939562 -1.662546 10.560848 5 16 0 3.255937 -2.898531 10.394024 6 8 0 0.735858 -2.615948 12.385228 7 6 0 0.649592 -2.599413 8.529951 8 6 0 0.386007 -3.765965 9.354794 9 6 0 -0.715913 -3.432666 10.222420 10 6 0 -1.067998 -2.058338 9.999596 11 6 0 -0.239938 -1.564106 8.923857 12 6 0 1.659400 -2.498562 7.420272 13 6 0 1.017296 -5.118284 9.187140 14 6 0 -1.367939 -4.325812 11.233863 15 6 0 -2.136165 -1.286399 10.719454 16 6 0 -0.378199 -0.222714 8.272042 17 1 0 2.405253 -3.301219 7.483024 18 1 0 2.194621 -1.537329 7.454899 19 1 0 1.150771 -2.572939 6.444510 20 1 0 2.064385 -5.031606 8.865597 21 1 0 0.476911 -5.693324 8.417401 22 1 0 0.993376 -5.691942 10.123653 23 1 0 -1.425512 -3.832010 12.215779 24 1 0 -0.818954 -5.268633 11.354260 25 1 0 -2.395593 -4.560907 10.914015 26 1 0 -1.855351 -0.226626 10.819651 27 1 0 -2.301335 -1.695136 11.726829 28 1 0 -3.092353 -1.331418 10.171507 29 1 0 0.567686 0.102470 7.815757 30 1 0 -0.699622 0.547287 8.985883 31 1 0 -1.141679 -0.292100 7.478908 32 16 0 4.409765 0.035880 9.587118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.299624 0.000000 3 S 3.845915 2.087134 0.000000 4 S 3.832864 3.946809 3.153311 0.000000 5 S 2.290075 3.582691 3.970335 2.095253 0.000000 6 O 1.696952 3.220293 4.684042 4.680648 3.224212 7 C 2.384501 3.726662 5.154691 4.837986 3.218272 8 C 2.324424 4.350104 5.869840 5.158856 3.173159 9 C 2.349822 4.247792 6.082017 5.935677 4.011276 10 C 2.356685 3.475555 5.479422 6.046688 4.422432 11 C 2.407089 3.124054 4.892355 5.432923 4.020351 12 C 3.452965 4.387479 5.307008 4.617532 3.398839 13 C 3.411472 5.563797 6.817329 5.404939 3.375705 14 C 3.366990 5.304510 7.133900 6.879717 4.911486 15 C 3.385038 3.872411 5.958019 7.087493 5.637343 16 C 3.518539 3.232335 4.791455 5.965764 4.986958 17 H 3.751885 4.958149 5.661231 4.310565 3.059369 18 H 3.567756 3.916672 4.533300 4.146963 3.408477 19 H 4.392243 5.240120 6.215827 5.668156 4.487360 20 H 3.620667 5.607430 6.550702 4.742477 2.881995 21 H 4.351849 6.430901 7.751475 6.384104 4.409183 22 H 3.638975 5.916802 7.170546 5.656815 3.604917 23 H 3.389108 5.088014 6.913514 6.925282 5.109416 24 H 3.747187 5.896751 7.553514 6.840605 4.810839 25 H 4.298580 6.086736 8.010874 7.894918 5.913855 26 H 3.547025 3.331625 5.355170 6.949798 5.783209 27 H 3.588603 4.264641 6.309675 7.334247 5.840189 28 H 4.355850 4.838742 6.909009 8.048161 6.542640 29 H 3.777045 3.217574 4.336986 5.455649 4.783321 30 H 3.722931 2.913065 4.552772 6.258137 5.431664 31 H 4.437031 4.323881 5.864140 6.953990 5.884761 32 S 4.102968 3.240638 2.033528 2.028174 3.254718 6 7 8 9 10 6 O 0.000000 7 C 3.856278 0.000000 8 C 3.260132 1.452820 0.000000 9 C 2.729909 2.328812 1.441558 0.000000 10 C 3.042378 2.324378 2.333643 1.436103 0.000000 11 C 3.746951 1.420664 2.329312 2.324723 1.444702 12 C 5.051484 1.503752 2.640116 3.790342 3.779604 13 C 4.070462 2.629032 1.501799 2.630042 3.791016 14 C 2.945375 3.789726 2.630715 1.498621 2.599003 15 C 3.576453 3.778673 3.791028 2.621187 1.501688 16 C 4.887432 2.602224 3.782986 3.771182 2.613384 17 H 5.223799 2.161234 2.792286 4.154905 4.465574 18 H 5.253528 2.161221 3.442020 4.441023 4.170326 19 H 5.955345 2.144981 3.236963 4.300726 4.222130 20 H 4.470815 2.833701 2.158266 3.482475 4.465210 21 H 5.028016 3.100769 2.145154 3.129137 4.254787 22 H 3.826587 3.495970 2.160887 2.834740 4.179441 23 H 2.485767 4.405755 3.386915 2.153250 2.860978 24 H 3.243004 4.154285 2.776294 2.159272 3.493298 25 H 3.969045 4.336401 3.286397 2.138354 2.976831 26 H 3.856716 4.140965 4.438064 3.454519 2.155826 27 H 3.241285 4.443616 4.139649 2.792101 2.153224 28 H 4.604973 4.278396 4.323544 3.172587 2.157772 29 H 5.319600 2.795881 4.167304 4.465068 3.480474 30 H 4.860269 3.453980 4.463052 4.167652 2.820035 31 H 5.744336 3.104358 4.233262 4.191812 3.078781 32 S 5.325336 4.711823 5.540634 6.221495 5.878926 11 12 13 14 15 11 C 0.000000 12 C 2.596432 0.000000 13 C 3.779171 3.224448 0.000000 14 C 3.773001 5.200683 3.241363 0.000000 15 C 2.626208 5.173031 5.193808 3.176919 0.000000 16 C 1.497768 3.171246 5.172177 5.156295 3.195574 17 H 3.477153 1.097494 2.851694 5.418077 5.929456 18 H 2.843525 1.100740 4.148492 5.894747 5.429181 19 H 3.016451 1.102881 3.744144 5.688091 5.543851 20 H 4.163755 2.944366 1.098771 4.229383 5.925199 21 H 4.221471 3.549514 1.102354 3.634010 5.616815 22 H 4.472092 4.236689 1.098505 2.945283 5.436710 23 H 4.169619 5.855907 4.098105 1.100596 3.037128 24 H 4.468293 5.412189 2.844438 1.097630 4.242194 25 H 4.193852 5.736068 3.865304 1.101656 3.290525 26 H 2.827092 5.391748 5.903009 4.148791 1.100916 27 H 3.481836 5.905874 5.401970 2.834554 1.099614 28 H 3.122026 5.613437 5.674376 3.615052 1.102981 29 H 2.158151 2.848440 5.416558 5.919440 4.203716 30 H 2.161744 4.158523 5.923429 5.408064 2.903676 31 H 2.125797 3.566224 5.556193 5.515588 3.532531 32 S 4.961815 4.322398 6.183384 7.424149 6.773464 16 17 18 19 20 16 C 0.000000 17 H 4.224612 0.000000 18 H 3.002556 1.776643 0.000000 19 H 3.346816 1.783992 1.784095 0.000000 20 H 5.426230 2.240969 3.770544 3.569510 0.000000 21 H 5.538945 3.211499 4.598829 3.752758 1.777308 22 H 5.934824 3.831693 5.081933 4.825873 1.779271 23 H 5.447654 6.111911 6.406005 6.444380 4.984187 24 H 5.929218 5.408576 6.181366 5.937359 3.816185 25 H 5.465328 6.033791 6.494427 6.041953 4.930414 26 H 2.944878 6.224062 5.426028 5.803776 6.501576 27 H 4.219245 6.537687 6.203863 6.371066 6.195014 28 H 3.493397 6.428975 5.947643 5.782386 6.479872 29 H 1.099381 3.882326 2.337965 3.062371 5.449863 30 H 1.098081 5.168155 3.881518 4.429259 6.227219 31 H 1.103077 4.651402 3.561190 3.395222 5.887671 32 S 4.972011 4.425100 3.453724 5.225224 5.630348 21 22 23 24 25 21 H 0.000000 22 H 1.782705 0.000000 23 H 4.638036 3.699643 0.000000 24 H 3.238020 2.231171 1.781576 0.000000 25 H 3.970735 3.659102 1.779589 1.783391 0.000000 26 H 6.410542 6.202366 3.890081 5.175110 4.368840 27 H 5.886976 5.422154 2.360587 3.886662 2.980301 28 H 5.902776 5.975755 3.634607 4.697756 3.386206 29 H 5.827645 6.251624 6.230020 6.579705 6.334612 30 H 6.375942 6.564202 5.489753 6.280795 5.717312 31 H 5.716102 6.380551 5.920259 6.315725 5.620941 32 S 7.046940 6.690854 7.478027 7.655074 8.318895 26 27 28 29 30 26 H 0.000000 27 H 1.782806 0.000000 28 H 1.780683 1.782422 0.000000 29 H 3.873344 5.172925 4.582737 0.000000 30 H 2.301599 3.886739 3.265027 1.781327 0.000000 31 H 3.416750 4.621488 3.483590 1.786360 1.780719 32 S 6.390596 7.253526 7.648058 4.231280 5.169996 31 32 31 H 0.000000 32 S 5.947324 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.429568 0.012009 -0.523720 2 16 0 0.989156 -1.788915 -0.344368 3 16 0 3.065223 -1.590487 -0.426218 4 16 0 3.073063 1.562597 -0.389172 5 16 0 0.992360 1.793536 -0.302984 6 8 0 -0.991448 0.021366 -2.124923 7 6 0 -1.151841 0.473615 1.701383 8 6 0 -1.947644 1.228363 0.748630 9 6 0 -2.709346 0.274730 -0.018496 10 6 0 -2.325384 -1.046751 0.392179 11 6 0 -1.387681 -0.910162 1.482693 12 6 0 -0.256547 1.042103 2.767470 13 6 0 -2.089075 2.723106 0.714878 14 6 0 -3.697925 0.575906 -1.103794 15 6 0 -2.840293 -2.338525 -0.174615 16 6 0 -0.846276 -2.039241 2.304503 17 1 0 -0.016182 2.094521 2.569644 18 1 0 0.691146 0.485707 2.830157 19 1 0 -0.756921 0.978826 3.748270 20 1 0 -1.149481 3.218242 0.996486 21 1 0 -2.864383 3.044248 1.429686 22 1 0 -2.376204 3.077225 -0.284557 23 1 0 -3.474499 -0.004656 -2.011727 24 1 0 -3.696772 1.641402 -1.367441 25 1 0 -4.711299 0.302121 -0.769491 26 1 0 -2.060863 -3.115718 -0.152789 27 1 0 -3.164406 -2.205686 -1.216947 28 1 0 -3.701678 -2.708555 0.406472 29 1 0 0.122991 -1.780908 2.754419 30 1 0 -0.717802 -2.952976 1.709216 31 1 0 -1.559626 -2.259112 3.116641 32 16 0 3.448774 -0.025802 0.814704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4303118 0.2278245 0.2055462 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2278.1555557333 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39816 LenP2D= 82918. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.27D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999969 -0.007769 -0.000701 0.000960 Ang= -0.90 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20956347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 492. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2550 1105. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 492. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2480 1007. Error on total polarization charges = 0.01951 SCF Done: E(RMN15L) = -2534.03235820 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39816 LenP2D= 82918. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000581882 -0.000366085 -0.001989830 2 16 -0.000515228 -0.000760200 -0.000783692 3 16 -0.000537234 0.000438228 0.001989882 4 16 -0.000320780 -0.003290689 0.001299936 5 16 0.002564295 0.001316796 0.000851601 6 8 -0.000558297 -0.000296935 0.000328839 7 6 -0.000056315 0.000545722 0.000126059 8 6 0.000063181 -0.000063589 0.000518251 9 6 -0.000751888 0.000558187 0.000056479 10 6 0.000564862 -0.000094138 0.001494468 11 6 -0.000623274 0.000255955 -0.000179251 12 6 -0.000428550 -0.000369511 0.000582007 13 6 -0.000417486 0.000677391 -0.000157488 14 6 0.000429011 0.000476660 -0.000434207 15 6 0.000408679 -0.000252488 -0.000502204 16 6 0.000197994 -0.000824696 -0.000122291 17 1 0.000205407 -0.000227835 -0.000055930 18 1 0.000515211 0.000660041 0.000005379 19 1 -0.000172892 0.000167521 -0.000280429 20 1 0.000404252 0.000024565 -0.000020431 21 1 -0.000095411 -0.000338643 -0.000230367 22 1 0.000064858 -0.000233588 0.000369070 23 1 -0.000111142 0.000192611 0.000424998 24 1 0.000232736 -0.000339244 0.000169686 25 1 -0.000234010 -0.000148766 -0.000072684 26 1 -0.000012344 0.000222306 0.000043224 27 1 -0.000181139 -0.000100777 0.000390883 28 1 -0.000215938 -0.000050961 -0.000135863 29 1 0.000432879 0.000253539 0.000059385 30 1 -0.000362905 0.000355419 0.000141279 31 1 -0.000009873 -0.000025229 -0.000380495 32 16 0.000103221 0.001638429 -0.003506267 ------------------------------------------------------------------- Cartesian Forces: Max 0.003506267 RMS 0.000778039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002865520 RMS 0.000356608 Search for a local minimum. Step number 9 out of a maximum of 192 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 7 8 9 DE= -4.62D-04 DEPred=-3.59D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 4.0363D+00 5.4414D-01 Trust test= 1.29D+00 RLast= 1.81D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00344 0.00539 0.00765 0.00810 0.00853 Eigenvalues --- 0.00901 0.01101 0.01949 0.02005 0.02384 Eigenvalues --- 0.02876 0.02977 0.04030 0.04128 0.04274 Eigenvalues --- 0.04442 0.04810 0.04922 0.05162 0.05729 Eigenvalues --- 0.05758 0.05809 0.05812 0.05812 0.05816 Eigenvalues --- 0.05955 0.05961 0.05983 0.06064 0.06506 Eigenvalues --- 0.06774 0.08379 0.08568 0.09338 0.09524 Eigenvalues --- 0.10074 0.13255 0.15860 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16013 Eigenvalues --- 0.16016 0.16056 0.16209 0.17804 0.19170 Eigenvalues --- 0.20466 0.21269 0.21865 0.22157 0.22458 Eigenvalues --- 0.23412 0.23736 0.24026 0.31051 0.31392 Eigenvalues --- 0.32429 0.32761 0.33068 0.33262 0.33578 Eigenvalues --- 0.34379 0.36745 0.38422 0.39301 0.50324 Eigenvalues --- 0.51542 0.57461 0.57532 0.57596 0.57655 Eigenvalues --- 0.57661 0.57711 0.57777 0.57821 0.57867 Eigenvalues --- 0.57915 0.57968 0.57974 0.58035 0.58233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-3.08426183D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.92309 -0.92309 Iteration 1 RMS(Cart)= 0.01303059 RMS(Int)= 0.00024595 Iteration 2 RMS(Cart)= 0.00025524 RMS(Int)= 0.00001844 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34566 -0.00088 -0.01534 0.00365 -0.01170 4.33396 R2 4.32761 0.00117 0.00261 0.00468 0.00728 4.33490 R3 3.20678 0.00053 0.00351 -0.00156 0.00195 3.20872 R4 4.50605 -0.00050 -0.00591 -0.00676 -0.01269 4.49337 R5 4.39253 -0.00055 -0.01139 0.00244 -0.00898 4.38355 R6 4.44052 -0.00025 0.00723 -0.00594 0.00130 4.44182 R7 4.45349 -0.00011 0.01191 -0.00841 0.00350 4.45699 R8 4.54874 -0.00007 0.00044 0.00319 0.00364 4.55238 R9 3.94411 0.00035 0.01500 -0.00721 0.00778 3.95190 R10 3.84281 0.00194 -0.01370 0.01396 0.00027 3.84308 R11 3.95945 -0.00165 -0.01262 -0.00022 -0.01283 3.94663 R12 3.83269 0.00287 0.02805 -0.00737 0.02069 3.85338 R13 2.74543 0.00035 0.00266 -0.00103 0.00161 2.74704 R14 2.68467 -0.00023 -0.00133 0.00006 -0.00124 2.68342 R15 2.84168 -0.00008 0.00259 -0.00235 0.00024 2.84192 R16 2.72415 0.00018 -0.00008 0.00080 0.00074 2.72489 R17 2.83799 -0.00014 0.00114 -0.00096 0.00018 2.83817 R18 2.71384 -0.00047 -0.00173 0.00004 -0.00169 2.71215 R19 2.83198 -0.00020 0.00059 -0.00106 -0.00046 2.83152 R20 2.73009 0.00040 -0.00018 0.00098 0.00082 2.73091 R21 2.83778 -0.00019 0.00059 -0.00086 -0.00027 2.83751 R22 2.83037 -0.00010 0.00200 -0.00167 0.00033 2.83070 R23 2.07396 0.00030 0.00074 0.00025 0.00099 2.07495 R24 2.08010 0.00084 0.00212 0.00039 0.00251 2.08260 R25 2.08414 0.00031 0.00019 0.00058 0.00077 2.08491 R26 2.07638 0.00040 0.00121 0.00010 0.00130 2.07768 R27 2.08315 0.00039 0.00041 0.00062 0.00103 2.08418 R28 2.07587 0.00042 0.00064 0.00051 0.00116 2.07703 R29 2.07983 0.00046 0.00082 0.00044 0.00126 2.08109 R30 2.07422 0.00043 0.00118 0.00020 0.00138 2.07560 R31 2.08183 0.00028 0.00033 0.00043 0.00076 2.08259 R32 2.08043 0.00021 0.00046 0.00021 0.00067 2.08110 R33 2.07797 0.00042 0.00114 0.00018 0.00132 2.07929 R34 2.08433 0.00026 -0.00013 0.00067 0.00053 2.08487 R35 2.07753 0.00043 0.00102 0.00032 0.00134 2.07887 R36 2.07507 0.00046 0.00109 0.00025 0.00134 2.07641 R37 2.08451 0.00027 0.00006 0.00061 0.00067 2.08518 A1 1.79123 -0.00029 -0.00591 0.00103 -0.00488 1.78635 A2 1.85687 0.00023 0.01634 -0.00781 0.00855 1.86542 A3 1.83972 -0.00028 -0.00889 0.00223 -0.00666 1.83306 A4 2.44970 -0.00011 -0.00666 0.00212 -0.00454 2.44516 A5 2.30411 -0.00011 -0.00411 0.00152 -0.00258 2.30153 A6 1.68519 -0.00003 -0.00263 0.00056 -0.00204 1.68316 A7 1.45104 -0.00017 -0.00737 0.00300 -0.00434 1.44670 A8 1.86738 -0.00006 -0.00595 0.00452 -0.00140 1.86597 A9 1.51831 0.00039 0.00539 -0.00105 0.00434 1.52265 A10 1.51644 0.00041 0.00600 -0.00054 0.00547 1.52191 A11 2.08829 0.00048 0.00696 -0.00075 0.00619 2.09448 A12 2.51754 0.00049 0.00472 0.00106 0.00576 2.52330 A13 2.05424 0.00034 0.00430 0.00016 0.00445 2.05869 A14 2.46409 -0.00006 -0.00546 0.00322 -0.00225 2.46184 A15 1.87273 -0.00017 -0.00836 0.00413 -0.00424 1.86849 A16 1.45153 -0.00027 -0.00404 0.00022 -0.00378 1.44775 A17 1.67381 -0.00029 0.00088 -0.00358 -0.00268 1.67112 A18 2.28740 -0.00019 0.00044 -0.00326 -0.00283 2.28458 A19 1.02845 0.00019 -0.00003 0.00180 0.00176 1.03021 A20 1.02470 0.00011 -0.00129 0.00240 0.00110 1.02580 A21 1.04371 0.00004 -0.00054 0.00106 0.00051 1.04422 A22 1.02891 0.00007 0.00171 -0.00108 0.00063 1.02954 A23 1.02095 0.00005 -0.00077 0.00008 -0.00069 1.02026 A24 2.13667 -0.00022 0.00581 -0.00833 -0.00264 2.13403 A25 1.80990 0.00019 -0.00140 -0.00117 -0.00263 1.80728 A26 1.81921 -0.00056 -0.00107 0.00003 -0.00110 1.81811 A27 2.12573 0.00086 0.00824 0.00083 0.00901 2.13474 A28 2.15844 -0.00012 -0.00235 -0.00215 -0.00450 2.15394 A29 1.89034 -0.00007 0.00030 -0.00038 -0.00009 1.89025 A30 2.20763 0.00011 0.00036 0.00078 0.00113 2.20876 A31 2.18487 -0.00004 -0.00055 -0.00054 -0.00108 2.18379 A32 2.17735 -0.00008 -0.00443 0.00220 -0.00225 2.17510 A33 1.86999 -0.00004 -0.00105 0.00058 -0.00048 1.86951 A34 2.19369 0.00004 -0.00097 0.00020 -0.00078 2.19291 A35 2.21018 0.00001 0.00158 -0.00013 0.00146 2.21164 A36 2.10222 -0.00000 -0.00072 -0.00128 -0.00201 2.10021 A37 1.89155 0.00004 -0.00009 0.00018 0.00009 1.89164 A38 2.21554 0.00007 -0.00183 0.00057 -0.00130 2.21424 A39 2.17535 -0.00011 0.00172 -0.00075 0.00098 2.17632 A40 2.11251 0.00018 0.00387 0.00038 0.00425 2.11676 A41 1.87800 0.00007 0.00134 -0.00105 0.00028 1.87828 A42 2.20427 -0.00006 -0.00027 0.00000 -0.00027 2.20400 A43 2.20035 -0.00002 -0.00104 0.00085 -0.00018 2.20017 A44 2.21715 0.00013 -0.00380 0.00422 0.00035 2.21750 A45 1.89234 -0.00000 -0.00068 0.00070 0.00000 1.89235 A46 2.20160 -0.00011 -0.00544 0.00039 -0.00509 2.19651 A47 2.18648 0.00012 0.00627 -0.00076 0.00556 2.19204 A48 1.94456 0.00009 -0.00026 0.00085 0.00059 1.94515 A49 1.94107 0.00009 -0.00065 0.00089 0.00023 1.94131 A50 1.91630 -0.00003 -0.00011 -0.00057 -0.00068 1.91561 A51 1.88222 -0.00010 -0.00049 -0.00011 -0.00060 1.88163 A52 1.89092 0.00002 0.00119 -0.00003 0.00117 1.89208 A53 1.88701 -0.00007 0.00038 -0.00110 -0.00072 1.88629 A54 1.94144 -0.00005 -0.00159 0.00047 -0.00112 1.94032 A55 1.91943 0.00025 -0.00095 0.00311 0.00216 1.92160 A56 1.94541 0.00001 -0.00034 -0.00020 -0.00054 1.94487 A57 1.87965 -0.00006 0.00149 -0.00108 0.00042 1.88006 A58 1.88749 -0.00006 0.00048 -0.00143 -0.00095 1.88654 A59 1.88832 -0.00010 0.00107 -0.00102 0.00005 1.88837 A60 1.93639 0.00007 -0.00216 0.00208 -0.00008 1.93631 A61 1.94802 0.00006 -0.00166 0.00120 -0.00047 1.94755 A62 1.91462 0.00004 0.00036 0.00004 0.00040 1.91502 A63 1.88987 -0.00007 -0.00012 -0.00053 -0.00066 1.88922 A64 1.88176 -0.00005 0.00259 -0.00181 0.00077 1.88253 A65 1.89136 -0.00005 0.00122 -0.00116 0.00007 1.89143 A66 1.93588 0.00010 -0.00082 0.00138 0.00056 1.93644 A67 1.93363 0.00017 -0.00061 0.00158 0.00096 1.93459 A68 1.93641 -0.00011 -0.00263 0.00089 -0.00175 1.93466 A69 1.88889 -0.00009 0.00076 -0.00074 0.00002 1.88890 A70 1.88140 -0.00001 0.00262 -0.00193 0.00069 1.88208 A71 1.88570 -0.00007 0.00089 -0.00137 -0.00048 1.88522 A72 1.94561 -0.00004 -0.00292 0.00119 -0.00173 1.94389 A73 1.95209 0.00017 -0.00030 0.00112 0.00082 1.95291 A74 1.89702 0.00008 0.00034 0.00056 0.00090 1.89792 A75 1.89045 -0.00009 -0.00050 -0.00036 -0.00087 1.88958 A76 1.89197 -0.00003 0.00079 -0.00087 -0.00008 1.89190 A77 1.88487 -0.00010 0.00282 -0.00181 0.00101 1.88587 A78 1.77771 -0.00120 0.00193 -0.00926 -0.00735 1.77037 D1 -0.21331 0.00021 -0.01090 -0.00462 -0.01546 -0.22878 D2 1.74522 0.00011 -0.01390 -0.00204 -0.01594 1.72928 D3 -1.79009 -0.00006 -0.01294 -0.00430 -0.01724 -1.80734 D4 -1.96832 -0.00005 -0.01014 -0.00601 -0.01616 -1.98448 D5 -2.86896 -0.00009 -0.00578 -0.00844 -0.01426 -2.88321 D6 -2.82501 -0.00018 -0.01119 -0.00687 -0.01807 -2.84308 D7 -2.25405 -0.00012 -0.01396 -0.00534 -0.01933 -2.27338 D8 0.21105 -0.00010 0.01210 -0.00931 0.00280 0.21385 D9 -1.73968 -0.00022 -0.00136 -0.00274 -0.00412 -1.74380 D10 2.04579 -0.00030 0.00414 -0.00725 -0.00312 2.04267 D11 2.67349 -0.00016 0.00578 -0.00707 -0.00128 2.67221 D12 2.94191 -0.00002 0.00460 -0.00538 -0.00077 2.94115 D13 2.31864 -0.00014 0.00161 -0.00523 -0.00365 2.31499 D14 1.76120 -0.00038 0.00151 -0.00529 -0.00381 1.75739 D15 1.22249 -0.00011 -0.00089 -0.00140 -0.00232 1.22017 D16 -0.56258 0.00009 0.00381 -0.00220 0.00162 -0.56096 D17 -2.54659 -0.00030 0.00922 -0.00992 -0.00073 -2.54732 D18 -2.78949 -0.00012 -0.00082 -0.00112 -0.00192 -2.79141 D19 2.76434 0.00006 0.00102 -0.00139 -0.00036 2.76398 D20 2.43993 -0.00006 -0.00584 0.00104 -0.00480 2.43513 D21 0.58790 -0.00008 -0.00193 -0.00055 -0.00248 0.58541 D22 -1.27671 -0.00014 0.00274 -0.00528 -0.00253 -1.27924 D23 -2.79082 0.00010 -0.00316 0.00115 -0.00201 -2.79283 D24 2.77267 -0.00000 -0.00199 0.00060 -0.00139 2.77128 D25 -2.02609 -0.00005 -0.01230 0.00410 -0.00819 -2.03428 D26 1.66753 -0.00019 -0.00314 -0.00075 -0.00391 1.66362 D27 -0.17715 0.00001 0.00566 -0.00606 -0.00038 -0.17753 D28 2.81200 0.00011 -0.00164 0.00002 -0.00162 2.81039 D29 -2.76268 0.00003 -0.00141 -0.00016 -0.00158 -2.76426 D30 -0.95519 -0.00016 -0.00725 0.00202 -0.00525 -0.96044 D31 -3.09194 -0.00003 0.00418 -0.00207 0.00215 -3.08980 D32 0.91761 0.00002 0.00913 -0.00638 0.00275 0.92036 D33 -2.77158 0.00014 0.00154 -0.00017 0.00137 -2.77021 D34 2.77817 -0.00001 -0.00103 0.00039 -0.00065 2.77753 D35 0.14539 -0.00003 0.00355 0.00031 0.00381 0.14920 D36 -1.61205 0.00039 0.01404 -0.00238 0.01168 -1.60037 D37 1.99177 0.00010 0.01894 -0.00787 0.01108 2.00285 D38 -2.78474 0.00004 0.00783 -0.00059 0.00724 -2.77750 D39 2.76027 -0.00005 0.00781 -0.00141 0.00641 2.76668 D40 0.80976 0.00076 0.00901 0.01655 0.02555 0.83531 D41 -1.42814 -0.00061 0.00759 -0.01729 -0.00962 -1.43776 D42 -0.81248 -0.00030 -0.00156 0.00789 0.00633 -0.80614 D43 1.43555 -0.00013 -0.00748 -0.00048 -0.00797 1.42759 D44 0.03717 -0.00014 0.00718 -0.01138 -0.00421 0.03296 D45 3.04002 -0.00004 0.00397 -0.00658 -0.00262 3.03740 D46 -3.07722 -0.00016 0.00346 -0.00607 -0.00261 -3.07983 D47 -0.07438 -0.00007 0.00025 -0.00127 -0.00102 -0.07539 D48 0.00405 0.00017 -0.00655 0.01321 0.00666 0.01071 D49 -3.06095 0.00008 -0.00896 0.00853 -0.00038 -3.06133 D50 3.11889 0.00020 -0.00287 0.00801 0.00513 3.12402 D51 0.05389 0.00011 -0.00528 0.00333 -0.00191 0.05197 D52 1.24043 -0.00003 0.00874 0.00485 0.01358 1.25401 D53 -0.86012 -0.00003 0.00999 0.00380 0.01378 -0.84634 D54 -2.94788 0.00002 0.01000 0.00498 0.01497 -2.93291 D55 -0.30676 0.00011 0.01411 0.00155 0.01566 -0.29111 D56 -2.40731 0.00012 0.01536 0.00050 0.01586 -2.39145 D57 1.78811 0.00017 0.01537 0.00168 0.01705 1.80516 D58 2.86642 0.00008 0.00977 0.00771 0.01749 2.88392 D59 0.76588 0.00008 0.01102 0.00666 0.01769 0.78357 D60 -1.32189 0.00014 0.01103 0.00784 0.01888 -1.30300 D61 -0.06446 0.00004 -0.00508 0.00518 0.00011 -0.06435 D62 3.11752 0.00014 0.00075 0.00528 0.00601 3.12353 D63 -3.06561 -0.00006 -0.00157 0.00028 -0.00128 -3.06689 D64 0.11637 0.00005 0.00425 0.00038 0.00463 0.12099 D65 -1.03821 0.00011 0.00643 0.00004 0.00647 -1.03173 D66 -3.11907 0.00005 0.00620 -0.00094 0.00526 -3.11380 D67 1.06988 0.00000 0.00571 -0.00160 0.00411 1.07399 D68 0.62553 -0.00002 0.00355 -0.00279 0.00076 0.62629 D69 -1.45533 -0.00007 0.00332 -0.00377 -0.00044 -1.45578 D70 2.73361 -0.00012 0.00283 -0.00443 -0.00159 2.73202 D71 -2.68151 0.00009 -0.00053 0.00300 0.00247 -2.67905 D72 1.52081 0.00003 -0.00076 0.00202 0.00126 1.52207 D73 -0.57343 -0.00002 -0.00125 0.00136 0.00011 -0.57332 D74 0.06720 0.00006 0.00121 0.00274 0.00395 0.07115 D75 -3.10878 -0.00007 0.00207 -0.00303 -0.00095 -3.10973 D76 -3.11363 -0.00003 -0.00453 0.00269 -0.00186 -3.11548 D77 -0.00641 -0.00016 -0.00367 -0.00308 -0.00676 -0.01317 D78 0.70255 0.00013 0.01572 0.00117 0.01688 0.71943 D79 -1.40687 0.00013 0.01851 -0.00041 0.01810 -1.38878 D80 2.77977 0.00013 0.01781 0.00024 0.01805 2.79782 D81 2.24474 -0.00004 0.00504 0.00425 0.00930 2.25404 D82 0.13532 -0.00004 0.00783 0.00267 0.01051 0.14583 D83 -1.96122 -0.00004 0.00713 0.00332 0.01046 -1.95076 D84 -0.85027 0.00007 0.01181 0.00433 0.01615 -0.83412 D85 -2.95969 0.00007 0.01460 0.00276 0.01736 -2.94233 D86 1.22696 0.00007 0.01390 0.00341 0.01731 1.24426 D87 -0.04397 -0.00015 0.00332 -0.00992 -0.00660 -0.05057 D88 3.02186 -0.00007 0.00505 -0.00523 -0.00016 3.02170 D89 3.13191 -0.00002 0.00244 -0.00415 -0.00171 3.13020 D90 -0.08545 0.00006 0.00417 0.00054 0.00473 -0.08072 D91 1.00545 0.00002 -0.00227 0.00189 -0.00038 1.00507 D92 -1.09269 -0.00005 -0.00227 0.00086 -0.00141 -1.09411 D93 3.09601 -0.00001 -0.00125 0.00095 -0.00030 3.09571 D94 2.57009 0.00010 -0.00063 0.00264 0.00201 2.57210 D95 0.47195 0.00004 -0.00063 0.00161 0.00098 0.47293 D96 -1.62253 0.00008 0.00039 0.00170 0.00209 -1.62044 D97 -0.61205 -0.00005 0.00044 -0.00421 -0.00376 -0.61581 D98 -2.71019 -0.00011 0.00043 -0.00523 -0.00480 -2.71499 D99 1.47851 -0.00007 0.00146 -0.00514 -0.00368 1.47483 D100 1.12497 -0.00027 -0.05281 -0.00228 -0.05506 1.06991 D101 -0.99448 -0.00025 -0.04986 -0.00346 -0.05330 -1.04777 D102 -3.07392 -0.00028 -0.05339 -0.00226 -0.05564 -3.12956 D103 -0.51459 -0.00007 -0.04196 -0.00051 -0.04248 -0.55708 D104 -2.63404 -0.00005 -0.03901 -0.00169 -0.04072 -2.67476 D105 1.56970 -0.00008 -0.04255 -0.00049 -0.04305 1.52664 D106 2.71604 -0.00017 -0.04433 -0.00602 -0.05036 2.66568 D107 0.59659 -0.00015 -0.04138 -0.00720 -0.04859 0.54800 D108 -1.48286 -0.00018 -0.04492 -0.00601 -0.05093 -1.53378 Item Value Threshold Converged? Maximum Force 0.002866 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.084379 0.001800 NO RMS Displacement 0.013025 0.001200 NO Predicted change in Energy=-1.588056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.143651 -2.124772 10.809581 2 16 0 1.456001 0.145800 10.891870 3 16 0 3.357282 1.007478 11.018301 4 16 0 4.948219 -1.673610 10.550581 5 16 0 3.262905 -2.896735 10.391322 6 8 0 0.737301 -2.623845 12.380870 7 6 0 0.646323 -2.596534 8.532745 8 6 0 0.382184 -3.764782 9.356508 9 6 0 -0.720258 -3.431708 10.224204 10 6 0 -1.071553 -2.057904 10.002675 11 6 0 -0.246603 -1.563986 8.923827 12 6 0 1.658250 -2.491819 7.425185 13 6 0 1.015417 -5.116140 9.187581 14 6 0 -1.367183 -4.324507 11.238861 15 6 0 -2.140484 -1.286993 10.722201 16 6 0 -0.379855 -0.224110 8.267473 17 1 0 2.397062 -3.302354 7.478384 18 1 0 2.203438 -1.535191 7.471903 19 1 0 1.148930 -2.548221 6.448121 20 1 0 2.063614 -5.026362 8.868146 21 1 0 0.477734 -5.692931 8.416477 22 1 0 0.992106 -5.690536 10.124376 23 1 0 -1.433982 -3.824289 12.217686 24 1 0 -0.807624 -5.260700 11.368604 25 1 0 -2.391011 -4.573691 10.916040 26 1 0 -1.861130 -0.226496 10.822697 27 1 0 -2.307050 -1.695993 11.730002 28 1 0 -3.095961 -1.334128 10.172624 29 1 0 0.580671 0.116978 7.853647 30 1 0 -0.744274 0.540550 8.967354 31 1 0 -1.106188 -0.304938 7.440752 32 16 0 4.416477 0.038009 9.578146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.293432 0.000000 3 S 3.841187 2.091254 0.000000 4 S 3.839970 3.952507 3.152471 0.000000 5 S 2.293928 3.573859 3.955362 2.088464 0.000000 6 O 1.697982 3.225614 4.680534 4.688788 3.226677 7 C 2.377788 3.706945 5.149387 4.840430 3.223497 8 C 2.319674 4.336251 5.864063 5.162120 3.181650 9 C 2.350511 4.240336 6.079745 5.943825 4.022401 10 C 2.358537 3.469223 5.481117 6.056859 4.431954 11 C 2.409015 3.113747 4.897676 5.444678 4.030683 12 C 3.442917 4.360716 5.295495 4.611015 3.396593 13 C 3.405233 5.548579 6.806950 5.401455 3.380230 14 C 3.365621 5.298530 7.127362 6.883698 4.918798 15 C 3.390435 3.875098 5.964704 7.101312 5.647775 16 C 3.520781 3.224075 4.801047 5.975115 4.992330 17 H 3.748948 4.942393 5.659301 4.312726 3.065848 18 H 3.551176 3.883371 4.513697 4.126892 3.391059 19 H 4.381971 5.205665 6.197286 5.659480 4.487670 20 H 3.610364 5.587120 6.534827 4.732070 2.879874 21 H 4.347661 6.416803 7.743176 6.379230 4.413151 22 H 3.634163 5.904833 7.159367 5.654040 3.610139 23 H 3.393421 5.086393 6.909465 6.938094 5.124129 24 H 3.735509 5.880605 7.533871 6.831260 4.807558 25 H 4.301438 6.088816 8.012664 7.899894 5.920665 26 H 3.554199 3.338675 5.365890 6.966736 5.794134 27 H 3.596993 4.272613 6.316639 7.350542 5.853054 28 H 4.359488 4.840233 6.916836 8.060206 6.551697 29 H 3.752324 3.161935 4.303207 5.436463 4.766198 30 H 3.749933 2.949712 4.609464 6.309800 5.468098 31 H 4.441011 4.321828 5.868889 6.942633 5.874713 32 S 4.111623 3.240665 2.033669 2.039122 3.256487 6 7 8 9 10 6 O 0.000000 7 C 3.849297 0.000000 8 C 3.251863 1.453671 0.000000 9 C 2.725496 2.329397 1.441948 0.000000 10 C 3.041061 2.324202 2.333307 1.435208 0.000000 11 C 3.747334 1.420005 2.329397 2.324589 1.445134 12 C 5.042261 1.503879 2.641739 3.791464 3.779361 13 C 4.060293 2.629345 1.501895 2.631437 3.791126 14 C 2.936885 3.789876 2.629987 1.498376 2.598662 15 C 3.580503 3.778214 3.790569 2.620086 1.501544 16 C 4.891503 2.598424 3.781939 3.772712 2.617666 17 H 5.220110 2.162162 2.793013 4.156193 4.466765 18 H 5.237622 2.162509 3.440898 4.440713 4.171763 19 H 5.947492 2.144902 3.244477 4.305021 4.219693 20 H 4.457626 2.832891 2.158075 3.483067 4.464098 21 H 5.020267 3.103163 2.147218 3.133080 4.257903 22 H 3.815925 3.496527 2.161053 2.836275 4.179655 23 H 2.486395 4.406114 3.389445 2.153484 2.856176 24 H 3.219391 4.153774 2.775238 2.159281 3.491894 25 H 3.966606 4.337584 3.282847 2.138733 2.984022 26 H 3.863551 4.141048 4.438653 3.454442 2.156368 27 H 3.248478 4.444754 4.140694 2.792498 2.154319 28 H 4.607995 4.276395 4.321067 3.169617 2.156608 29 H 5.294563 2.797969 4.167259 4.461517 3.475382 30 H 4.884726 3.458892 4.467240 4.166423 2.816196 31 H 5.760256 3.084665 4.225624 4.203956 3.104439 32 S 5.336391 4.716751 5.548501 6.232365 5.889954 11 12 13 14 15 11 C 0.000000 12 C 2.595240 0.000000 13 C 3.778896 3.225885 0.000000 14 C 3.773004 5.201549 3.242100 0.000000 15 C 2.626339 5.172263 5.193952 3.176701 0.000000 16 C 1.497940 3.163199 5.169656 5.159188 3.202378 17 H 3.478533 1.098015 2.849582 5.418074 5.930712 18 H 2.848090 1.102066 4.144652 5.892333 5.430994 19 H 3.007549 1.103287 3.757216 5.695367 5.538835 20 H 4.162721 2.944548 1.099461 4.228860 5.924090 21 H 4.222589 3.552942 1.102901 3.638977 5.619940 22 H 4.472597 4.238061 1.099118 2.945226 5.437068 23 H 4.167534 5.857084 4.104872 1.101263 3.028777 24 H 4.467367 5.412743 2.846268 1.098360 4.240837 25 H 4.198300 5.737314 3.858182 1.102057 3.301928 26 H 2.828654 5.390809 5.903960 4.148599 1.101268 27 H 3.483890 5.906640 5.403711 2.834370 1.100313 28 H 3.119482 5.611702 5.672508 3.614955 1.103264 29 H 2.157616 2.854922 5.417925 5.914440 4.195762 30 H 2.163017 4.164813 5.928166 5.405232 2.892888 31 H 2.126876 3.524885 5.540784 5.536306 3.578003 32 S 4.973815 4.317764 6.187488 7.432378 6.786621 16 17 18 19 20 16 C 0.000000 17 H 4.220132 0.000000 18 H 3.004209 1.777750 0.000000 19 H 3.323961 1.785494 1.785034 0.000000 20 H 5.421529 2.239382 3.762621 3.582506 0.000000 21 H 5.537659 3.206041 4.599682 3.770164 1.778576 22 H 5.933985 3.831265 5.076399 4.838759 1.779711 23 H 5.447629 6.116395 6.402597 6.448849 4.989747 24 H 5.930197 5.407305 6.174965 5.949521 3.814605 25 H 5.475264 6.029877 6.496424 6.049463 4.923663 26 H 2.953532 6.227160 5.427819 5.795496 6.500969 27 H 4.227249 6.541049 6.204980 6.369329 6.195505 28 H 3.498424 6.426985 5.951298 5.776248 6.477304 29 H 1.100092 3.889978 2.347076 3.066220 5.448144 30 H 1.098790 5.181981 3.903086 4.412625 6.235750 31 H 1.103432 4.610713 3.531023 3.332145 5.863185 32 S 4.979093 4.432275 3.436388 5.211766 5.629202 21 22 23 24 25 21 H 0.000000 22 H 1.783677 0.000000 23 H 4.647114 3.708197 0.000000 24 H 3.248695 2.229774 1.782285 0.000000 25 H 3.966133 3.649596 1.780953 1.784351 0.000000 26 H 6.414211 6.203575 3.882340 5.172147 4.380365 27 H 5.891518 5.423913 2.351537 3.884072 2.991777 28 H 5.903771 5.974354 3.625652 4.699449 3.397704 29 H 5.838015 6.249216 6.215886 6.572800 6.341255 30 H 6.375975 6.571159 5.485633 6.278894 5.715293 31 H 5.700116 6.372546 5.942422 6.330619 5.652491 32 S 7.050308 6.696335 7.490820 7.653319 8.330644 26 27 28 29 30 26 H 0.000000 27 H 1.783668 0.000000 28 H 1.781643 1.782906 0.000000 29 H 3.859485 5.162550 4.582683 0.000000 30 H 2.297395 3.882862 3.239988 1.781919 0.000000 31 H 3.466071 4.666345 3.532924 1.787174 1.782231 32 S 6.405249 7.269324 7.659823 4.206369 5.221012 31 32 31 H 0.000000 32 S 5.931771 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.431205 0.017151 -0.522063 2 16 0 0.977567 -1.783931 -0.345155 3 16 0 3.057084 -1.589550 -0.450839 4 16 0 3.081370 1.561995 -0.378397 5 16 0 1.007084 1.789426 -0.292991 6 8 0 -0.997889 0.044553 -2.122458 7 6 0 -1.148186 0.459752 1.701429 8 6 0 -1.943346 1.225873 0.755946 9 6 0 -2.711440 0.280888 -0.016224 10 6 0 -2.332635 -1.044410 0.383669 11 6 0 -1.395368 -0.920386 1.476628 12 6 0 -0.244580 1.014396 2.767974 13 6 0 -2.075576 2.721768 0.733604 14 6 0 -3.695746 0.595775 -1.101176 15 6 0 -2.855830 -2.329404 -0.190519 16 6 0 -0.854483 -2.053065 2.294129 17 1 0 -0.009788 2.071384 2.585532 18 1 0 0.707144 0.460501 2.812371 19 1 0 -0.735221 0.931419 3.752671 20 1 0 -1.130603 3.208189 1.015092 21 1 0 -2.846705 3.044877 1.452876 22 1 0 -2.362540 3.084750 -0.263369 23 1 0 -3.481463 0.010458 -2.009068 24 1 0 -3.677287 1.661393 -1.366721 25 1 0 -4.713654 0.338967 -0.765854 26 1 0 -2.080970 -3.111806 -0.175314 27 1 0 -3.182398 -2.188659 -1.231784 28 1 0 -3.718466 -2.696796 0.390924 29 1 0 0.138334 -1.813990 2.703225 30 1 0 -0.771562 -2.978569 1.707694 31 1 0 -1.541825 -2.242333 3.136329 32 16 0 3.456495 -0.048542 0.814695 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4311137 0.2275545 0.2054011 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2278.0917913510 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39816 LenP2D= 82922. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.31D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999991 -0.003756 -0.000500 0.001810 Ang= -0.48 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20829675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1593. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 347 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1017. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 361 17. Error on total polarization charges = 0.01952 SCF Done: E(RMN15L) = -2534.03254036 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39816 LenP2D= 82922. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000480710 -0.001144915 -0.001000203 2 16 0.000334042 0.000947976 0.000213312 3 16 -0.001139795 0.000003640 0.000945526 4 16 -0.000455114 -0.000220193 0.000009908 5 16 0.000953064 0.000108244 0.000312668 6 8 -0.000409395 0.000479706 -0.000119322 7 6 -0.000220631 -0.000474275 -0.000010254 8 6 0.000374861 -0.000217573 0.000090146 9 6 0.000051127 -0.000118926 -0.000059360 10 6 0.000309927 0.000414336 0.000837463 11 6 -0.000269184 0.000541587 0.000195177 12 6 -0.000091640 0.000062097 0.000252981 13 6 -0.000190803 0.000331717 -0.000068399 14 6 0.000289634 0.000174121 -0.000088866 15 6 0.000218202 -0.000177424 -0.000137681 16 6 0.000305887 -0.000382667 0.000126442 17 1 -0.000104490 0.000028643 -0.000090768 18 1 0.000089341 0.000037539 0.000005870 19 1 -0.000011149 0.000148393 -0.000105331 20 1 -0.000030873 -0.000062081 0.000057218 21 1 0.000043865 -0.000090211 0.000009708 22 1 0.000041056 -0.000088980 0.000040414 23 1 -0.000119852 -0.000025332 -0.000038114 24 1 -0.000017530 0.000032473 0.000101420 25 1 -0.000016361 -0.000097592 0.000041929 26 1 -0.000085874 -0.000034073 0.000013960 27 1 -0.000025666 0.000063481 -0.000064385 28 1 -0.000075825 0.000050807 0.000014168 29 1 0.000024384 0.000103132 0.000010906 30 1 -0.000156991 0.000027438 -0.000067486 31 1 0.000101171 -0.000038978 -0.000122467 32 16 0.000765322 -0.000382110 -0.001306581 ------------------------------------------------------------------- Cartesian Forces: Max 0.001306581 RMS 0.000363833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001303779 RMS 0.000153864 Search for a local minimum. Step number 10 out of a maximum of 192 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 8 9 10 DE= -1.82D-04 DEPred=-1.59D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 4.0363D+00 5.3620D-01 Trust test= 1.15D+00 RLast= 1.79D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00357 0.00422 0.00765 0.00812 0.00851 Eigenvalues --- 0.00901 0.01048 0.01962 0.02010 0.02395 Eigenvalues --- 0.02884 0.02993 0.04013 0.04119 0.04255 Eigenvalues --- 0.04419 0.04835 0.04994 0.05166 0.05743 Eigenvalues --- 0.05764 0.05802 0.05808 0.05821 0.05824 Eigenvalues --- 0.05954 0.05960 0.05971 0.06059 0.06466 Eigenvalues --- 0.06988 0.08394 0.08633 0.09518 0.09580 Eigenvalues --- 0.09982 0.13753 0.15910 0.15986 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16008 Eigenvalues --- 0.16014 0.16056 0.16195 0.18421 0.19165 Eigenvalues --- 0.20446 0.21095 0.22084 0.22099 0.22385 Eigenvalues --- 0.23075 0.23611 0.24048 0.31064 0.31388 Eigenvalues --- 0.32413 0.32745 0.33065 0.33255 0.33545 Eigenvalues --- 0.34354 0.36746 0.38388 0.40048 0.50043 Eigenvalues --- 0.51721 0.57462 0.57540 0.57607 0.57653 Eigenvalues --- 0.57669 0.57712 0.57777 0.57833 0.57867 Eigenvalues --- 0.57912 0.57962 0.57976 0.58034 0.58237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-7.32145270D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99521 0.41637 -0.41158 Iteration 1 RMS(Cart)= 0.00578347 RMS(Int)= 0.00004265 Iteration 2 RMS(Cart)= 0.00004274 RMS(Int)= 0.00001246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33396 0.00052 -0.00679 0.00504 -0.00175 4.33221 R2 4.33490 0.00052 0.00113 0.00205 0.00317 4.33807 R3 3.20872 -0.00015 0.00156 -0.00114 0.00042 3.20914 R4 4.49337 -0.00018 -0.00257 -0.00026 -0.00284 4.49053 R5 4.38355 -0.00003 -0.00504 0.00249 -0.00257 4.38098 R6 4.44182 -0.00020 0.00322 -0.00326 -0.00003 4.44179 R7 4.45699 -0.00028 0.00529 -0.00638 -0.00109 4.45590 R8 4.55238 -0.00024 0.00018 -0.00219 -0.00200 4.55037 R9 3.95190 -0.00056 0.00665 -0.00588 0.00077 3.95266 R10 3.84308 0.00130 -0.00611 0.00887 0.00277 3.84584 R11 3.94663 -0.00047 -0.00556 0.00145 -0.00412 3.94251 R12 3.85338 0.00012 0.01241 -0.00692 0.00550 3.85888 R13 2.74704 0.00004 0.00118 -0.00069 0.00047 2.74751 R14 2.68342 0.00006 -0.00059 0.00025 -0.00032 2.68310 R15 2.84192 -0.00010 0.00115 -0.00103 0.00013 2.84205 R16 2.72489 -0.00000 -0.00004 0.00010 0.00007 2.72496 R17 2.83817 -0.00015 0.00051 -0.00060 -0.00009 2.83808 R18 2.71215 0.00017 -0.00077 0.00078 0.00002 2.71217 R19 2.83152 -0.00011 0.00027 -0.00043 -0.00016 2.83136 R20 2.73091 0.00012 -0.00009 0.00031 0.00024 2.73115 R21 2.83751 -0.00016 0.00026 -0.00050 -0.00023 2.83727 R22 2.83070 -0.00025 0.00089 -0.00114 -0.00025 2.83045 R23 2.07495 -0.00010 0.00033 -0.00019 0.00013 2.07508 R24 2.08260 0.00009 0.00093 -0.00023 0.00070 2.08331 R25 2.08491 0.00009 0.00008 0.00018 0.00026 2.08517 R26 2.07768 -0.00005 0.00053 -0.00025 0.00028 2.07796 R27 2.08418 0.00003 0.00018 0.00007 0.00025 2.08443 R28 2.07703 0.00007 0.00028 0.00007 0.00035 2.07739 R29 2.08109 -0.00005 0.00036 -0.00013 0.00023 2.08131 R30 2.07560 -0.00002 0.00052 -0.00019 0.00033 2.07593 R31 2.08259 0.00003 0.00014 0.00007 0.00021 2.08280 R32 2.08110 -0.00006 0.00020 -0.00010 0.00010 2.08120 R33 2.07929 -0.00008 0.00050 -0.00026 0.00024 2.07953 R34 2.08487 0.00006 -0.00006 0.00022 0.00016 2.08503 R35 2.07887 0.00005 0.00045 -0.00005 0.00040 2.07927 R36 2.07641 0.00004 0.00048 -0.00010 0.00038 2.07680 R37 2.08518 0.00002 0.00003 0.00013 0.00015 2.08534 A1 1.78635 0.00001 -0.00261 0.00157 -0.00103 1.78532 A2 1.86542 -0.00019 0.00725 -0.00631 0.00094 1.86636 A3 1.83306 0.00003 -0.00393 0.00187 -0.00206 1.83100 A4 2.44516 0.00006 -0.00295 0.00153 -0.00142 2.44375 A5 2.30153 0.00002 -0.00182 0.00109 -0.00073 2.30080 A6 1.68316 -0.00006 -0.00116 0.00025 -0.00089 1.68226 A7 1.44670 -0.00005 -0.00327 0.00126 -0.00198 1.44471 A8 1.86597 0.00012 -0.00265 0.00328 0.00066 1.86663 A9 1.52265 0.00012 0.00238 -0.00018 0.00219 1.52484 A10 1.52191 0.00005 0.00265 -0.00100 0.00165 1.52355 A11 2.09448 0.00004 0.00308 -0.00142 0.00164 2.09612 A12 2.52330 0.00019 0.00207 0.00044 0.00250 2.52580 A13 2.05869 0.00013 0.00190 0.00031 0.00219 2.06089 A14 2.46184 0.00001 -0.00242 0.00207 -0.00035 2.46149 A15 1.86849 0.00006 -0.00371 0.00354 -0.00017 1.86832 A16 1.44775 -0.00006 -0.00178 0.00075 -0.00101 1.44674 A17 1.67112 -0.00020 0.00040 -0.00257 -0.00216 1.66897 A18 2.28458 -0.00015 0.00021 -0.00217 -0.00197 2.28261 A19 1.03021 0.00002 -0.00002 0.00023 0.00020 1.03040 A20 1.02580 0.00007 -0.00058 0.00093 0.00035 1.02615 A21 1.04422 0.00011 -0.00024 0.00087 0.00062 1.04484 A22 1.02954 0.00011 0.00076 0.00009 0.00085 1.03039 A23 1.02026 0.00009 -0.00034 0.00065 0.00032 1.02057 A24 2.13403 -0.00033 0.00260 -0.00398 -0.00143 2.13260 A25 1.80728 0.00036 -0.00061 -0.00014 -0.00074 1.80654 A26 1.81811 0.00014 -0.00047 0.00181 0.00128 1.81939 A27 2.13474 0.00002 0.00363 -0.00034 0.00325 2.13799 A28 2.15394 0.00002 -0.00103 -0.00003 -0.00106 2.15288 A29 1.89025 0.00012 0.00013 0.00046 0.00059 1.89084 A30 2.20876 -0.00003 0.00015 0.00082 0.00096 2.20973 A31 2.18379 -0.00009 -0.00024 -0.00127 -0.00151 2.18228 A32 2.17510 0.00010 -0.00197 0.00180 -0.00017 2.17493 A33 1.86951 -0.00009 -0.00047 -0.00021 -0.00068 1.86882 A34 2.19291 0.00010 -0.00043 0.00055 0.00011 2.19302 A35 2.21164 -0.00001 0.00070 -0.00022 0.00049 2.21213 A36 2.10021 0.00002 -0.00031 -0.00017 -0.00049 2.09972 A37 1.89164 0.00009 -0.00004 0.00036 0.00032 1.89196 A38 2.21424 -0.00002 -0.00081 0.00016 -0.00068 2.21356 A39 2.17632 -0.00007 0.00076 -0.00051 0.00025 2.17657 A40 2.11676 0.00004 0.00171 -0.00004 0.00166 2.11842 A41 1.87828 -0.00007 0.00060 -0.00059 -0.00000 1.87828 A42 2.20400 0.00008 -0.00012 0.00018 0.00006 2.20407 A43 2.20017 -0.00002 -0.00046 0.00032 -0.00014 2.20004 A44 2.21750 0.00001 -0.00169 0.00121 -0.00054 2.21696 A45 1.89235 -0.00006 -0.00030 -0.00003 -0.00033 1.89202 A46 2.19651 -0.00003 -0.00240 0.00029 -0.00215 2.19436 A47 2.19204 0.00008 0.00277 -0.00027 0.00254 2.19457 A48 1.94515 0.00006 -0.00012 0.00051 0.00039 1.94554 A49 1.94131 0.00000 -0.00029 0.00018 -0.00012 1.94119 A50 1.91561 0.00007 -0.00005 0.00014 0.00009 1.91571 A51 1.88163 -0.00003 -0.00022 0.00007 -0.00014 1.88148 A52 1.89208 -0.00003 0.00053 -0.00017 0.00036 1.89244 A53 1.88629 -0.00008 0.00017 -0.00078 -0.00060 1.88569 A54 1.94032 0.00004 -0.00070 0.00050 -0.00020 1.94012 A55 1.92160 0.00011 -0.00043 0.00119 0.00076 1.92235 A56 1.94487 0.00007 -0.00015 0.00027 0.00012 1.94498 A57 1.88006 -0.00007 0.00066 -0.00064 0.00002 1.88008 A58 1.88654 -0.00008 0.00022 -0.00074 -0.00052 1.88601 A59 1.88837 -0.00009 0.00048 -0.00067 -0.00019 1.88817 A60 1.93631 0.00006 -0.00096 0.00103 0.00007 1.93638 A61 1.94755 0.00007 -0.00074 0.00076 0.00002 1.94757 A62 1.91502 0.00008 0.00016 0.00023 0.00039 1.91541 A63 1.88922 -0.00006 -0.00005 -0.00020 -0.00025 1.88897 A64 1.88253 -0.00009 0.00115 -0.00120 -0.00005 1.88249 A65 1.89143 -0.00008 0.00054 -0.00074 -0.00019 1.89123 A66 1.93644 0.00009 -0.00037 0.00072 0.00035 1.93679 A67 1.93459 0.00004 -0.00028 0.00051 0.00023 1.93482 A68 1.93466 0.00007 -0.00116 0.00091 -0.00026 1.93440 A69 1.88890 -0.00006 0.00034 -0.00048 -0.00014 1.88877 A70 1.88208 -0.00009 0.00116 -0.00115 0.00001 1.88210 A71 1.88522 -0.00006 0.00040 -0.00062 -0.00022 1.88500 A72 1.94389 0.00009 -0.00129 0.00113 -0.00016 1.94372 A73 1.95291 0.00007 -0.00014 0.00058 0.00045 1.95336 A74 1.89792 -0.00003 0.00015 -0.00022 -0.00008 1.89785 A75 1.88958 -0.00005 -0.00022 0.00007 -0.00015 1.88943 A76 1.89190 -0.00007 0.00035 -0.00075 -0.00040 1.89150 A77 1.88587 -0.00003 0.00125 -0.00092 0.00033 1.88620 A78 1.77037 -0.00059 0.00089 -0.00388 -0.00299 1.76737 D1 -0.22878 0.00012 -0.00479 0.00441 -0.00033 -0.22911 D2 1.72928 0.00019 -0.00612 0.00643 0.00030 1.72958 D3 -1.80734 -0.00001 -0.00569 0.00377 -0.00192 -1.80925 D4 -1.98448 -0.00000 -0.00444 0.00338 -0.00108 -1.98556 D5 -2.88321 -0.00005 -0.00251 0.00202 -0.00052 -2.88373 D6 -2.84308 -0.00007 -0.00490 0.00280 -0.00212 -2.84520 D7 -2.27338 0.00000 -0.00613 0.00391 -0.00225 -2.27563 D8 0.21385 -0.00017 0.00538 -0.01255 -0.00716 0.20669 D9 -1.74380 -0.00001 -0.00059 -0.00741 -0.00801 -1.75181 D10 2.04267 -0.00012 0.00186 -0.01066 -0.00881 2.03386 D11 2.67221 -0.00010 0.00258 -0.01095 -0.00836 2.66385 D12 2.94115 -0.00003 0.00205 -0.00977 -0.00771 2.93343 D13 2.31499 -0.00007 0.00073 -0.00882 -0.00810 2.30689 D14 1.75739 -0.00020 0.00069 -0.01021 -0.00954 1.74785 D15 1.22017 -0.00001 -0.00038 -0.00142 -0.00183 1.21834 D16 -0.56096 -0.00006 0.00169 -0.00302 -0.00132 -0.56228 D17 -2.54732 -0.00042 0.00412 -0.00926 -0.00516 -2.55248 D18 -2.79141 -0.00001 -0.00036 -0.00122 -0.00157 -2.79297 D19 2.76398 -0.00008 0.00046 -0.00201 -0.00155 2.76243 D20 2.43513 0.00006 -0.00258 0.00100 -0.00158 2.43355 D21 0.58541 -0.00004 -0.00085 -0.00071 -0.00156 0.58385 D22 -1.27924 -0.00018 0.00123 -0.00399 -0.00275 -1.28198 D23 -2.79283 0.00006 -0.00140 0.00094 -0.00046 -2.79329 D24 2.77128 0.00003 -0.00088 0.00041 -0.00047 2.77081 D25 -2.03428 0.00008 -0.00545 0.00259 -0.00284 -2.03712 D26 1.66362 -0.00011 -0.00138 -0.00094 -0.00233 1.66129 D27 -0.17753 -0.00022 0.00252 -0.00511 -0.00257 -0.18010 D28 2.81039 0.00004 -0.00072 0.00030 -0.00042 2.80997 D29 -2.76426 0.00006 -0.00062 0.00039 -0.00023 -2.76448 D30 -0.96044 0.00006 -0.00321 0.00143 -0.00179 -0.96222 D31 -3.08980 -0.00005 0.00186 -0.00258 -0.00070 -3.09050 D32 0.92036 -0.00016 0.00406 -0.00534 -0.00128 0.91908 D33 -2.77021 -0.00000 0.00068 -0.00058 0.00010 -2.77011 D34 2.77753 0.00001 -0.00046 0.00019 -0.00027 2.77725 D35 0.14920 0.00014 0.00157 0.00050 0.00203 0.15123 D36 -1.60037 0.00016 0.00621 -0.00192 0.00430 -1.59607 D37 2.00285 -0.00017 0.00839 -0.00706 0.00133 2.00418 D38 -2.77750 0.00011 0.00346 -0.00030 0.00315 -2.77435 D39 2.76668 0.00014 0.00345 -0.00026 0.00320 2.76988 D40 0.83531 0.00021 0.00389 0.00354 0.00743 0.84273 D41 -1.43776 -0.00022 0.00343 -0.00799 -0.00450 -1.44226 D42 -0.80614 -0.00024 -0.00073 0.00930 0.00857 -0.79758 D43 1.42759 -0.00007 -0.00330 -0.00103 -0.00430 1.42328 D44 0.03296 0.00003 0.00322 -0.00198 0.00124 0.03420 D45 3.03740 0.00001 0.00178 -0.00113 0.00065 3.03805 D46 -3.07983 -0.00002 0.00155 -0.00197 -0.00042 -3.08025 D47 -0.07539 -0.00004 0.00011 -0.00112 -0.00101 -0.07640 D48 0.01071 -0.00002 -0.00295 0.00240 -0.00055 0.01016 D49 -3.06133 -0.00003 -0.00399 0.00250 -0.00147 -3.06280 D50 3.12402 0.00003 -0.00130 0.00244 0.00113 3.12515 D51 0.05197 0.00002 -0.00234 0.00253 0.00021 0.05218 D52 1.25401 0.00011 0.00383 0.00550 0.00932 1.26333 D53 -0.84634 0.00010 0.00439 0.00494 0.00932 -0.83702 D54 -2.93291 0.00015 0.00439 0.00571 0.01008 -2.92283 D55 -0.29111 0.00006 0.00622 0.00347 0.00969 -0.28142 D56 -2.39145 0.00005 0.00677 0.00291 0.00968 -2.38177 D57 1.80516 0.00010 0.00677 0.00368 0.01045 1.81560 D58 2.88392 -0.00000 0.00427 0.00344 0.00772 2.89164 D59 0.78357 -0.00001 0.00483 0.00288 0.00772 0.79129 D60 -1.30300 0.00004 0.00483 0.00365 0.00848 -1.29452 D61 -0.06435 -0.00003 -0.00226 0.00079 -0.00148 -0.06583 D62 3.12353 0.00001 0.00030 0.00068 0.00097 3.12450 D63 -3.06689 -0.00003 -0.00069 -0.00015 -0.00084 -3.06772 D64 0.12099 0.00002 0.00187 -0.00026 0.00161 0.12261 D65 -1.03173 -0.00001 0.00284 -0.00086 0.00198 -1.02975 D66 -3.11380 -0.00002 0.00274 -0.00115 0.00159 -3.11221 D67 1.07399 -0.00003 0.00253 -0.00127 0.00126 1.07525 D68 0.62629 0.00005 0.00158 -0.00017 0.00141 0.62770 D69 -1.45578 0.00003 0.00148 -0.00046 0.00102 -1.45476 D70 2.73202 0.00002 0.00127 -0.00059 0.00068 2.73270 D71 -2.67905 0.00002 -0.00025 0.00086 0.00061 -2.67844 D72 1.52207 0.00001 -0.00034 0.00057 0.00022 1.52229 D73 -0.57332 -0.00000 -0.00056 0.00044 -0.00012 -0.57344 D74 0.07115 0.00003 0.00052 0.00065 0.00118 0.07233 D75 -3.10973 -0.00002 0.00093 -0.00166 -0.00072 -3.11045 D76 -3.11548 -0.00001 -0.00201 0.00078 -0.00124 -3.11672 D77 -0.01317 -0.00006 -0.00160 -0.00153 -0.00314 -0.01631 D78 0.71943 -0.00000 0.00693 0.00143 0.00835 0.72778 D79 -1.38878 -0.00002 0.00817 0.00045 0.00861 -1.38017 D80 2.79782 -0.00002 0.00786 0.00074 0.00859 2.80640 D81 2.25404 0.00007 0.00220 0.00406 0.00627 2.26031 D82 0.14583 0.00005 0.00344 0.00309 0.00653 0.15236 D83 -1.95076 0.00005 0.00313 0.00337 0.00650 -1.94426 D84 -0.83412 0.00012 0.00519 0.00391 0.00910 -0.82502 D85 -2.94233 0.00010 0.00642 0.00294 0.00936 -2.93297 D86 1.24426 0.00010 0.00611 0.00322 0.00934 1.25360 D87 -0.05057 -0.00000 0.00151 -0.00188 -0.00037 -0.05094 D88 3.02170 0.00001 0.00225 -0.00195 0.00031 3.02201 D89 3.13020 0.00004 0.00110 0.00042 0.00152 3.13172 D90 -0.08072 0.00005 0.00183 0.00036 0.00220 -0.07852 D91 1.00507 -0.00002 -0.00101 0.00025 -0.00076 1.00431 D92 -1.09411 -0.00003 -0.00101 0.00004 -0.00097 -1.09508 D93 3.09571 -0.00003 -0.00056 -0.00012 -0.00068 3.09503 D94 2.57210 0.00004 -0.00029 0.00124 0.00095 2.57306 D95 0.47293 0.00003 -0.00029 0.00102 0.00074 0.47366 D96 -1.62044 0.00004 0.00016 0.00087 0.00103 -1.61941 D97 -0.61581 -0.00001 0.00022 -0.00150 -0.00129 -0.61709 D98 -2.71499 -0.00002 0.00022 -0.00172 -0.00150 -2.71649 D99 1.47483 -0.00002 0.00067 -0.00188 -0.00121 1.47363 D100 1.06991 -0.00006 -0.02328 0.00259 -0.02067 1.04924 D101 -1.04777 -0.00011 -0.02198 0.00129 -0.02067 -1.06845 D102 -3.12956 -0.00010 -0.02354 0.00222 -0.02131 3.13232 D103 -0.55708 -0.00005 -0.01850 0.00060 -0.01792 -0.57499 D104 -2.67476 -0.00010 -0.01720 -0.00071 -0.01792 -2.69268 D105 1.52664 -0.00009 -0.01876 0.00022 -0.01856 1.50809 D106 2.66568 -0.00005 -0.01952 0.00069 -0.01884 2.64685 D107 0.54800 -0.00010 -0.01822 -0.00062 -0.01884 0.52916 D108 -1.53378 -0.00009 -0.01978 0.00031 -0.01947 -1.55326 Item Value Threshold Converged? Maximum Force 0.001304 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.035082 0.001800 NO RMS Displacement 0.005784 0.001200 NO Predicted change in Energy=-3.180509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.142969 -2.125770 10.809537 2 16 0 1.455547 0.143977 10.887805 3 16 0 3.358432 1.002952 11.015195 4 16 0 4.949983 -1.675815 10.539588 5 16 0 3.264868 -2.897276 10.394653 6 8 0 0.733711 -2.623206 12.380830 7 6 0 0.645117 -2.596243 8.534120 8 6 0 0.381534 -3.765017 9.357755 9 6 0 -0.721568 -3.432023 10.224705 10 6 0 -1.072199 -2.057857 10.004303 11 6 0 -0.247201 -1.563522 8.925513 12 6 0 1.657376 -2.489046 7.427007 13 6 0 1.015246 -5.116062 9.188559 14 6 0 -1.367401 -4.325046 11.239735 15 6 0 -2.141955 -1.287553 10.722996 16 6 0 -0.376755 -0.223891 8.268218 17 1 0 2.391986 -3.303877 7.473778 18 1 0 2.207930 -1.535429 7.480622 19 1 0 1.147459 -2.534780 6.449539 20 1 0 2.063930 -5.025577 8.870412 21 1 0 0.478832 -5.693240 8.416671 22 1 0 0.991650 -5.691090 10.125179 23 1 0 -1.440871 -3.821996 12.216765 24 1 0 -0.802890 -5.257684 11.374984 25 1 0 -2.388617 -4.581501 10.913965 26 1 0 -1.863216 -0.226936 10.824512 27 1 0 -2.309891 -1.697094 11.730490 28 1 0 -3.096800 -1.334814 10.172161 29 1 0 0.589111 0.123099 7.871524 30 1 0 -0.757828 0.538405 8.962102 31 1 0 -1.087624 -0.308329 7.428411 32 16 0 4.413545 0.037781 9.567111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.292505 0.000000 3 S 3.839203 2.091660 0.000000 4 S 3.843005 3.955247 3.151988 0.000000 5 S 2.295606 3.572962 3.950393 2.086285 0.000000 6 O 1.698204 3.226062 4.680080 4.697305 3.229051 7 C 2.376284 3.702085 5.145097 4.837454 3.227274 8 C 2.318315 4.332988 5.860253 5.160641 3.184611 9 C 2.350495 4.238786 6.077852 5.945579 4.025731 10 C 2.357961 3.466719 5.479138 6.057983 4.434766 11 C 2.407954 3.108937 4.894298 5.443213 4.033844 12 C 3.440653 4.353236 5.287980 4.603343 3.399648 13 C 3.403782 5.545206 6.802165 5.398401 3.382081 14 C 3.365092 5.297646 7.125411 6.886070 4.920427 15 C 3.391285 3.875365 5.965405 7.104925 5.650907 16 C 3.519233 3.217901 4.796108 5.970036 4.993008 17 H 3.751702 4.941679 5.659013 4.311974 3.075509 18 H 3.544619 3.872387 4.501138 4.110455 3.385754 19 H 4.379143 5.193155 6.184591 5.650266 4.492076 20 H 3.607944 5.582499 6.528323 4.726136 2.880144 21 H 4.346692 6.413547 7.738438 6.374769 4.414955 22 H 3.633559 5.902949 7.155697 5.653545 3.611860 23 H 3.396130 5.087663 6.910659 6.947088 5.130222 24 H 3.730279 5.875016 7.526062 6.828119 4.804084 25 H 4.302745 6.091668 8.014047 7.901786 5.921840 26 H 3.555691 3.340025 5.367923 6.971378 5.797649 27 H 3.599189 4.275299 6.319161 7.356934 5.856862 28 H 4.359759 4.839713 6.917072 8.062381 6.554510 29 H 3.741135 3.138327 4.280882 5.419581 4.759046 30 H 3.758174 2.960225 4.623267 6.322210 5.480711 31 H 4.439667 4.317372 5.861049 6.928357 5.869022 32 S 4.113544 3.241183 2.035133 2.042030 3.258657 6 7 8 9 10 6 O 0.000000 7 C 3.847824 0.000000 8 C 3.250653 1.453919 0.000000 9 C 2.724132 2.329042 1.441986 0.000000 10 C 3.037896 2.323892 2.333615 1.435218 0.000000 11 C 3.744908 1.419835 2.329961 2.324698 1.445260 12 C 5.040983 1.503947 2.642661 3.791529 3.778750 13 C 4.060072 2.629595 1.501846 2.631750 3.791501 14 C 2.934796 3.789372 2.629497 1.498291 2.598766 15 C 3.577965 3.777779 3.790739 2.620027 1.501421 16 C 4.889113 2.596725 3.781754 3.773440 2.619364 17 H 5.224208 2.162550 2.793553 4.156711 4.467293 18 H 5.231503 2.162769 3.439537 4.439485 4.171468 19 H 5.946362 2.145135 3.249283 4.306993 4.217900 20 H 4.456894 2.833335 2.158002 3.483178 4.464121 21 H 5.020421 3.103681 2.147825 3.134175 4.259376 22 H 3.816596 3.497089 2.161236 2.836971 4.180247 23 H 2.488538 4.406324 3.390921 2.153550 2.853610 24 H 3.211439 4.153371 2.774910 2.159349 3.491444 25 H 3.966805 4.336871 3.280575 2.139025 2.988180 26 H 3.861123 4.141406 4.439403 3.454810 2.156553 27 H 3.247175 4.444921 4.141250 2.792873 2.154473 28 H 4.605539 4.275081 4.320642 3.169033 2.156380 29 H 5.281756 2.799463 4.167663 4.460295 3.473509 30 H 4.889599 3.460844 4.469242 4.166507 2.815242 31 H 5.762150 3.075635 4.222497 4.208411 3.113889 32 S 5.342195 4.712346 5.546369 6.232284 5.888652 11 12 13 14 15 11 C 0.000000 12 C 2.594133 0.000000 13 C 3.779352 3.227477 0.000000 14 C 3.773126 5.201640 3.241918 0.000000 15 C 2.626251 5.171270 5.194217 3.176998 0.000000 16 C 1.497809 3.158520 5.168948 5.160500 3.205190 17 H 3.478747 1.098084 2.849544 5.418322 5.931239 18 H 2.848889 1.102439 4.142521 5.890321 5.431015 19 H 3.003143 1.103427 3.765996 5.698732 5.535183 20 H 4.162954 2.946641 1.099611 4.228293 5.924049 21 H 4.223815 3.554611 1.103035 3.640085 5.621186 22 H 4.473339 4.239859 1.099305 2.945068 5.437646 23 H 4.166280 5.858128 4.108180 1.101383 3.024279 24 H 4.467160 5.413388 2.847126 1.098534 4.240297 25 H 4.200928 5.736488 3.853448 1.102170 3.308686 26 H 2.829163 5.390245 5.904696 4.148825 1.101322 27 H 3.484311 5.906467 5.404377 2.834654 1.100441 28 H 3.118758 5.609840 5.672233 3.615525 1.103350 29 H 2.157545 2.856936 5.418946 5.912595 4.192797 30 H 2.163372 4.165955 5.930267 5.404845 2.889754 31 H 2.126766 3.505788 5.534842 5.544229 3.595105 32 S 4.969746 4.308291 6.184968 7.433119 6.787279 16 17 18 19 20 16 C 0.000000 17 H 4.217034 0.000000 18 H 3.003503 1.778013 0.000000 19 H 3.312254 1.785896 1.785058 0.000000 20 H 5.419942 2.241084 3.759440 3.592299 0.000000 21 H 5.537856 3.202853 4.599279 3.780548 1.778817 22 H 5.933894 3.832709 5.073711 4.847360 1.779644 23 H 5.446992 6.120063 6.401030 6.451145 4.993027 24 H 5.930653 5.407772 6.171408 5.956347 3.813844 25 H 5.480541 6.026722 6.495740 6.051776 4.919196 26 H 2.957062 6.229103 5.428442 5.790570 6.501380 27 H 4.230209 6.542859 6.204694 6.367372 6.195899 28 H 3.501113 6.425360 5.951872 5.771617 6.476837 29 H 1.100302 3.892650 2.350339 3.065634 5.448094 30 H 1.098994 5.186479 3.910408 4.403130 6.239281 31 H 1.103513 4.591628 3.516984 3.303161 5.853553 32 S 4.970168 4.431187 3.419527 5.196599 5.625271 21 22 23 24 25 21 H 0.000000 22 H 1.783812 0.000000 23 H 4.650541 3.712869 0.000000 24 H 3.253326 2.229400 1.782362 0.000000 25 H 3.961654 3.644115 1.781112 1.784459 0.000000 26 H 6.415869 6.204539 3.878299 5.170661 4.387059 27 H 5.893009 5.424869 2.346672 3.882684 2.998786 28 H 5.904470 5.974509 3.620577 4.700820 3.404816 29 H 5.842872 6.248663 6.210130 6.569986 6.344806 30 H 6.376537 6.574194 5.483838 6.278429 5.716876 31 H 5.694533 6.369462 5.949703 6.336609 5.665833 32 S 7.046282 6.696325 7.496181 7.649937 8.331938 26 27 28 29 30 26 H 0.000000 27 H 1.783726 0.000000 28 H 1.781765 1.782936 0.000000 29 H 3.854422 5.158385 4.583053 0.000000 30 H 2.296998 3.882052 3.231715 1.782157 0.000000 31 H 3.484490 4.682999 3.552270 1.787154 1.782675 32 S 6.406939 7.272867 7.658680 4.184327 5.230657 31 32 31 H 0.000000 32 S 5.912419 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.432780 0.018070 -0.522383 2 16 0 0.973993 -1.783547 -0.347040 3 16 0 3.053542 -1.588473 -0.458687 4 16 0 3.083228 1.562250 -0.374454 5 16 0 1.010701 1.788889 -0.297957 6 8 0 -1.004863 0.045204 -2.121095 7 6 0 -1.143835 0.457293 1.702074 8 6 0 -1.940084 1.226222 0.759408 9 6 0 -2.711711 0.282898 -0.011340 10 6 0 -2.332749 -1.043441 0.384974 11 6 0 -1.392540 -0.922169 1.475880 12 6 0 -0.235558 1.007576 2.767005 13 6 0 -2.070046 2.722301 0.739450 14 6 0 -3.697332 0.600930 -1.094059 15 6 0 -2.859823 -2.326917 -0.188739 16 6 0 -0.848017 -2.054291 2.291494 17 1 0 -0.005864 2.066903 2.591344 18 1 0 0.718894 0.456913 2.801077 19 1 0 -0.719190 0.914590 3.754428 20 1 0 -1.123049 3.206754 1.018099 21 1 0 -2.838227 3.046509 1.461582 22 1 0 -2.359476 3.087238 -0.256302 23 1 0 -3.490252 0.010924 -2.000732 24 1 0 -3.672070 1.665574 -1.363636 25 1 0 -4.716188 0.352817 -0.754719 26 1 0 -2.086300 -3.110780 -0.177251 27 1 0 -3.190115 -2.184721 -1.228766 28 1 0 -3.721071 -2.693419 0.395479 29 1 0 0.153942 -1.821408 2.682016 30 1 0 -0.783269 -2.984708 1.710186 31 1 0 -1.522286 -2.231335 3.146923 32 16 0 3.456167 -0.054188 0.816316 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4312363 0.2275834 0.2054516 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2278.2633178843 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39820 LenP2D= 82939. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.34D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000666 -0.000663 0.000436 Ang= -0.12 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20766483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2467. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 344 32. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 688. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2467 1003. Error on total polarization charges = 0.01952 SCF Done: E(RMN15L) = -2534.03257065 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39820 LenP2D= 82939. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. 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Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000406298 -0.001169505 -0.000613326 2 16 0.000626836 0.001214714 0.000432741 3 16 -0.001022498 -0.000146238 0.000464453 4 16 -0.000291307 0.000700846 -0.000275449 5 16 0.000212061 -0.000172498 -0.000002693 6 8 -0.000267294 0.000564683 -0.000138918 7 6 -0.000000456 -0.000689926 -0.000052765 8 6 0.000348011 -0.000092778 -0.000219599 9 6 0.000157513 -0.000124049 0.000049533 10 6 0.000184573 0.000377997 0.000583720 11 6 -0.000232144 0.000314093 0.000203772 12 6 0.000048960 0.000207301 0.000202520 13 6 -0.000112795 0.000182965 -0.000053856 14 6 0.000214286 0.000092467 0.000033500 15 6 0.000155841 -0.000140455 0.000017091 16 6 0.000185169 -0.000175670 0.000081952 17 1 -0.000140483 0.000042439 -0.000073423 18 1 -0.000024122 -0.000141802 -0.000007831 19 1 0.000003395 0.000117408 -0.000024000 20 1 -0.000120853 -0.000047546 0.000060293 21 1 0.000064973 -0.000014314 0.000064621 22 1 0.000013125 -0.000014898 -0.000041394 23 1 -0.000103842 -0.000064906 -0.000138651 24 1 -0.000060298 0.000122138 0.000071342 25 1 0.000044141 -0.000069153 0.000043771 26 1 -0.000071606 -0.000075642 -0.000001420 27 1 0.000007984 0.000102135 -0.000145368 28 1 -0.000013074 0.000056464 0.000038658 29 1 -0.000076640 0.000039455 0.000012370 30 1 -0.000069492 -0.000081925 -0.000131313 31 1 0.000091670 -0.000032403 -0.000069571 32 16 0.000654665 -0.000881398 -0.000370759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214714 RMS 0.000317913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000792897 RMS 0.000134221 Search for a local minimum. Step number 11 out of a maximum of 192 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 8 9 10 11 DE= -3.03D-05 DEPred=-3.18D-05 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 4.0363D+00 2.2784D-01 Trust test= 9.52D-01 RLast= 7.59D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00309 0.00372 0.00765 0.00813 0.00839 Eigenvalues --- 0.00901 0.01043 0.01972 0.02013 0.02378 Eigenvalues --- 0.02888 0.02990 0.03982 0.04225 0.04271 Eigenvalues --- 0.04414 0.04829 0.04981 0.05167 0.05740 Eigenvalues --- 0.05764 0.05799 0.05807 0.05824 0.05825 Eigenvalues --- 0.05953 0.05956 0.05966 0.06058 0.06405 Eigenvalues --- 0.06920 0.08442 0.08618 0.09325 0.09552 Eigenvalues --- 0.09928 0.14730 0.15882 0.15942 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16009 Eigenvalues --- 0.16019 0.16052 0.16169 0.18753 0.18842 Eigenvalues --- 0.20322 0.20660 0.22072 0.22101 0.22782 Eigenvalues --- 0.23239 0.23802 0.24084 0.31140 0.31388 Eigenvalues --- 0.32410 0.32747 0.33068 0.33220 0.33509 Eigenvalues --- 0.34356 0.36779 0.38451 0.41368 0.50278 Eigenvalues --- 0.51761 0.57463 0.57541 0.57609 0.57657 Eigenvalues --- 0.57666 0.57744 0.57778 0.57832 0.57867 Eigenvalues --- 0.57909 0.57963 0.57991 0.58033 0.58244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-4.70480367D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.08029 -0.95425 -0.28440 0.15835 Iteration 1 RMS(Cart)= 0.00604547 RMS(Int)= 0.00003929 Iteration 2 RMS(Cart)= 0.00004044 RMS(Int)= 0.00000700 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33221 0.00079 -0.00073 0.00425 0.00352 4.33572 R2 4.33807 0.00018 0.00390 -0.00101 0.00288 4.34095 R3 3.20914 -0.00023 0.00010 -0.00019 -0.00010 3.20904 R4 4.49053 -0.00003 -0.00366 0.00248 -0.00118 4.48935 R5 4.38098 0.00006 -0.00195 0.00161 -0.00033 4.38065 R6 4.44179 -0.00020 -0.00111 -0.00167 -0.00278 4.43901 R7 4.45590 -0.00025 -0.00278 -0.00290 -0.00568 4.45023 R8 4.55037 -0.00016 -0.00178 -0.00170 -0.00349 4.54688 R9 3.95266 -0.00073 -0.00076 -0.00326 -0.00402 3.94864 R10 3.84584 0.00076 0.00537 0.00093 0.00631 3.85215 R11 3.94251 -0.00000 -0.00390 0.00228 -0.00162 3.94088 R12 3.85888 -0.00069 0.00373 -0.00347 0.00027 3.85914 R13 2.74751 -0.00017 0.00025 -0.00079 -0.00053 2.74698 R14 2.68310 0.00013 -0.00028 0.00030 0.00002 2.68312 R15 2.84205 -0.00012 -0.00028 0.00001 -0.00027 2.84178 R16 2.72496 0.00003 0.00018 0.00014 0.00032 2.72528 R17 2.83808 -0.00017 -0.00027 -0.00047 -0.00074 2.83734 R18 2.71217 0.00017 0.00010 0.00044 0.00054 2.71271 R19 2.83136 -0.00009 -0.00033 -0.00010 -0.00044 2.83092 R20 2.73115 0.00005 0.00039 -0.00018 0.00021 2.73136 R21 2.83727 -0.00013 -0.00039 -0.00028 -0.00066 2.83661 R22 2.83045 -0.00018 -0.00057 -0.00010 -0.00067 2.82978 R23 2.07508 -0.00013 0.00014 -0.00026 -0.00012 2.07496 R24 2.08331 -0.00012 0.00071 -0.00050 0.00021 2.08352 R25 2.08517 0.00001 0.00035 -0.00011 0.00024 2.08542 R26 2.07796 -0.00013 0.00026 -0.00030 -0.00003 2.07793 R27 2.08443 -0.00006 0.00033 -0.00025 0.00008 2.08451 R28 2.07739 -0.00004 0.00042 -0.00023 0.00019 2.07757 R29 2.08131 -0.00016 0.00026 -0.00039 -0.00012 2.08119 R30 2.07593 -0.00012 0.00033 -0.00033 0.00000 2.07593 R31 2.08280 -0.00003 0.00027 -0.00014 0.00013 2.08293 R32 2.08120 -0.00009 0.00012 -0.00017 -0.00005 2.08114 R33 2.07953 -0.00017 0.00023 -0.00036 -0.00013 2.07940 R34 2.08503 -0.00001 0.00027 -0.00013 0.00013 2.08516 R35 2.07927 -0.00006 0.00042 -0.00026 0.00016 2.07943 R36 2.07680 -0.00011 0.00040 -0.00033 0.00007 2.07686 R37 2.08534 -0.00001 0.00024 -0.00010 0.00014 2.08548 A1 1.78532 0.00004 -0.00071 0.00062 -0.00011 1.78521 A2 1.86636 -0.00029 -0.00071 -0.00276 -0.00347 1.86289 A3 1.83100 0.00016 -0.00154 0.00147 -0.00007 1.83093 A4 2.44375 0.00012 -0.00096 0.00104 0.00008 2.44382 A5 2.30080 0.00008 -0.00041 0.00095 0.00055 2.30135 A6 1.68226 0.00001 -0.00077 0.00054 -0.00023 1.68203 A7 1.44471 0.00009 -0.00142 0.00105 -0.00037 1.44434 A8 1.86663 0.00015 0.00156 0.00100 0.00255 1.86918 A9 1.52484 -0.00001 0.00199 -0.00026 0.00173 1.52657 A10 1.52355 -0.00005 0.00144 -0.00079 0.00065 1.52421 A11 2.09612 -0.00005 0.00135 -0.00098 0.00038 2.09650 A12 2.52580 0.00007 0.00262 -0.00021 0.00241 2.52822 A13 2.06089 0.00002 0.00219 -0.00020 0.00199 2.06288 A14 2.46149 0.00004 0.00027 0.00069 0.00095 2.46244 A15 1.86832 0.00013 0.00072 0.00158 0.00230 1.87062 A16 1.44674 0.00001 -0.00087 0.00057 -0.00030 1.44644 A17 1.66897 -0.00014 -0.00282 -0.00056 -0.00338 1.66558 A18 2.28261 -0.00011 -0.00255 -0.00037 -0.00293 2.27968 A19 1.03040 -0.00001 0.00044 -0.00023 0.00021 1.03062 A20 1.02615 0.00007 0.00074 0.00015 0.00089 1.02704 A21 1.04484 0.00010 0.00083 0.00034 0.00118 1.04602 A22 1.03039 0.00003 0.00070 -0.00005 0.00065 1.03105 A23 1.02057 0.00004 0.00038 0.00032 0.00071 1.02128 A24 2.13260 -0.00025 -0.00288 0.00019 -0.00273 2.12987 A25 1.80654 0.00024 -0.00089 0.00002 -0.00091 1.80563 A26 1.81939 0.00020 0.00143 0.00036 0.00178 1.82117 A27 2.13799 -0.00016 0.00324 -0.00164 0.00156 2.13955 A28 2.15288 0.00004 -0.00131 0.00041 -0.00090 2.15198 A29 1.89084 0.00006 0.00058 0.00005 0.00062 1.89146 A30 2.20973 -0.00003 0.00112 0.00064 0.00177 2.21149 A31 2.18228 -0.00003 -0.00167 -0.00065 -0.00233 2.17995 A32 2.17493 0.00010 0.00029 0.00081 0.00111 2.17604 A33 1.86882 -0.00002 -0.00062 0.00004 -0.00057 1.86825 A34 2.19302 0.00003 0.00019 0.00014 0.00033 2.19335 A35 2.21213 -0.00001 0.00044 -0.00022 0.00022 2.21235 A36 2.09972 -0.00002 -0.00066 0.00002 -0.00064 2.09908 A37 1.89196 0.00006 0.00037 0.00010 0.00047 1.89242 A38 2.21356 -0.00001 -0.00058 0.00016 -0.00041 2.21315 A39 2.17657 -0.00006 0.00010 -0.00024 -0.00014 2.17644 A40 2.11842 -0.00002 0.00167 -0.00096 0.00071 2.11913 A41 1.87828 -0.00011 -0.00020 -0.00038 -0.00057 1.87771 A42 2.20407 0.00009 0.00008 0.00038 0.00046 2.20452 A43 2.20004 0.00002 0.00001 0.00001 0.00002 2.20005 A44 2.21696 0.00003 0.00011 0.00031 0.00044 2.21740 A45 1.89202 0.00000 -0.00024 0.00020 -0.00004 1.89198 A46 2.19436 -0.00004 -0.00204 -0.00018 -0.00220 2.19216 A47 2.19457 0.00004 0.00236 -0.00011 0.00224 2.19681 A48 1.94554 0.00002 0.00054 -0.00005 0.00049 1.94603 A49 1.94119 0.00002 0.00002 0.00006 0.00008 1.94127 A50 1.91571 0.00003 0.00003 0.00013 0.00016 1.91587 A51 1.88148 -0.00001 -0.00015 0.00015 -0.00000 1.88148 A52 1.89244 -0.00001 0.00033 -0.00011 0.00022 1.89267 A53 1.88569 -0.00005 -0.00081 -0.00019 -0.00099 1.88470 A54 1.94012 0.00003 -0.00009 0.00006 -0.00002 1.94009 A55 1.92235 0.00006 0.00125 -0.00046 0.00079 1.92315 A56 1.94498 0.00004 0.00012 0.00024 0.00035 1.94534 A57 1.88008 -0.00004 -0.00018 0.00001 -0.00017 1.87991 A58 1.88601 -0.00004 -0.00077 0.00021 -0.00056 1.88546 A59 1.88817 -0.00005 -0.00039 -0.00006 -0.00044 1.88773 A60 1.93638 0.00005 0.00044 -0.00008 0.00036 1.93673 A61 1.94757 0.00005 0.00024 0.00015 0.00040 1.94796 A62 1.91541 0.00006 0.00041 0.00011 0.00052 1.91593 A63 1.88897 -0.00004 -0.00033 0.00012 -0.00021 1.88876 A64 1.88249 -0.00007 -0.00040 -0.00023 -0.00063 1.88186 A65 1.89123 -0.00006 -0.00041 -0.00009 -0.00050 1.89073 A66 1.93679 0.00005 0.00059 -0.00021 0.00039 1.93718 A67 1.93482 0.00003 0.00048 -0.00002 0.00045 1.93528 A68 1.93440 0.00007 -0.00005 0.00032 0.00027 1.93468 A69 1.88877 -0.00004 -0.00028 -0.00013 -0.00040 1.88836 A70 1.88210 -0.00007 -0.00035 -0.00015 -0.00050 1.88160 A71 1.88500 -0.00004 -0.00045 0.00018 -0.00027 1.88474 A72 1.94372 0.00009 0.00011 0.00046 0.00057 1.94429 A73 1.95336 0.00004 0.00064 0.00010 0.00074 1.95410 A74 1.89785 -0.00003 -0.00003 -0.00044 -0.00046 1.89738 A75 1.88943 -0.00003 -0.00019 0.00023 0.00005 1.88948 A76 1.89150 -0.00006 -0.00057 -0.00034 -0.00091 1.89059 A77 1.88620 -0.00001 -0.00000 -0.00005 -0.00005 1.88616 A78 1.76737 -0.00026 -0.00449 0.00125 -0.00325 1.76412 D1 -0.22911 0.00006 -0.00044 0.00034 -0.00011 -0.22922 D2 1.72958 0.00014 0.00070 0.00072 0.00141 1.73100 D3 -1.80925 0.00003 -0.00203 0.00013 -0.00190 -1.81115 D4 -1.98556 0.00004 -0.00146 0.00039 -0.00107 -1.98662 D5 -2.88373 -0.00009 -0.00137 -0.00067 -0.00202 -2.88576 D6 -2.84520 -0.00005 -0.00265 -0.00012 -0.00277 -2.84796 D7 -2.27563 0.00003 -0.00247 0.00038 -0.00208 -2.27772 D8 0.20669 -0.00016 -0.00946 0.00051 -0.00896 0.19773 D9 -1.75181 0.00009 -0.00894 0.00293 -0.00599 -1.75779 D10 2.03386 -0.00000 -0.01062 0.00196 -0.00866 2.02519 D11 2.66385 -0.00004 -0.01018 0.00148 -0.00871 2.65514 D12 2.93343 0.00001 -0.00922 0.00198 -0.00724 2.92619 D13 2.30689 0.00000 -0.00949 0.00249 -0.00699 2.29989 D14 1.74785 -0.00004 -0.01105 0.00201 -0.00904 1.73881 D15 1.21834 -0.00002 -0.00212 -0.00111 -0.00323 1.21511 D16 -0.56228 -0.00005 -0.00188 -0.00170 -0.00357 -0.56585 D17 -2.55248 -0.00031 -0.00725 -0.00338 -0.01063 -2.56311 D18 -2.79297 -0.00000 -0.00179 -0.00078 -0.00257 -2.79555 D19 2.76243 -0.00008 -0.00189 -0.00131 -0.00320 2.75923 D20 2.43355 0.00003 -0.00131 0.00026 -0.00106 2.43249 D21 0.58385 -0.00001 -0.00167 -0.00005 -0.00171 0.58214 D22 -1.28198 -0.00016 -0.00375 -0.00093 -0.00469 -1.28667 D23 -2.79329 0.00005 -0.00021 0.00058 0.00037 -2.79292 D24 2.77081 0.00004 -0.00034 0.00033 -0.00002 2.77080 D25 -2.03712 0.00015 -0.00199 0.00149 -0.00051 -2.03762 D26 1.66129 -0.00005 -0.00247 -0.00014 -0.00261 1.65868 D27 -0.18010 -0.00022 -0.00380 -0.00159 -0.00539 -0.18550 D28 2.80997 -0.00002 -0.00037 0.00017 -0.00021 2.80976 D29 -2.76448 0.00002 -0.00020 0.00020 -0.00000 -2.76449 D30 -0.96222 0.00014 -0.00135 0.00119 -0.00016 -0.96238 D31 -3.09050 -0.00003 -0.00121 -0.00079 -0.00200 -3.09250 D32 0.91908 -0.00018 -0.00260 -0.00162 -0.00422 0.91487 D33 -2.77011 -0.00004 0.00002 -0.00019 -0.00018 -2.77029 D34 2.77725 0.00005 -0.00020 0.00051 0.00031 2.77757 D35 0.15123 0.00015 0.00207 0.00034 0.00240 0.15364 D36 -1.59607 0.00007 0.00371 -0.00092 0.00279 -1.59328 D37 2.00418 -0.00017 -0.00041 -0.00246 -0.00285 2.00132 D38 -2.77435 0.00013 0.00297 0.00008 0.00305 -2.77131 D39 2.76988 0.00012 0.00292 0.00007 0.00299 2.77286 D40 0.84273 0.00004 0.00970 -0.00219 0.00748 0.85022 D41 -1.44226 -0.00017 -0.00737 0.00073 -0.00665 -1.44891 D42 -0.79758 -0.00014 0.01032 -0.00109 0.00924 -0.78833 D43 1.42328 0.00002 -0.00437 0.00113 -0.00328 1.42000 D44 0.03420 -0.00002 -0.00042 0.00077 0.00035 0.03456 D45 3.03805 -0.00003 -0.00031 0.00047 0.00017 3.03822 D46 -3.08025 -0.00003 -0.00137 -0.00064 -0.00202 -3.08227 D47 -0.07640 -0.00004 -0.00126 -0.00095 -0.00221 -0.07861 D48 0.01016 0.00003 0.00137 -0.00095 0.00042 0.01058 D49 -3.06280 0.00004 -0.00010 0.00042 0.00032 -3.06249 D50 3.12515 0.00005 0.00236 0.00046 0.00281 3.12796 D51 0.05218 0.00005 0.00089 0.00183 0.00271 0.05490 D52 1.26333 0.00012 0.01028 0.00439 0.01467 1.27800 D53 -0.83702 0.00010 0.01009 0.00420 0.01429 -0.82273 D54 -2.92283 0.00013 0.01106 0.00431 0.01537 -2.90746 D55 -0.28142 0.00004 0.01002 0.00378 0.01380 -0.26763 D56 -2.38177 0.00002 0.00983 0.00359 0.01341 -2.36836 D57 1.81560 0.00006 0.01080 0.00370 0.01450 1.83010 D58 2.89164 0.00002 0.00887 0.00212 0.01099 2.90263 D59 0.79129 0.00000 0.00868 0.00193 0.01061 0.80190 D60 -1.29452 0.00004 0.00965 0.00204 0.01169 -1.28283 D61 -0.06583 -0.00001 -0.00071 -0.00029 -0.00101 -0.06683 D62 3.12450 0.00001 0.00168 -0.00085 0.00084 3.12534 D63 -3.06772 0.00000 -0.00080 -0.00003 -0.00083 -3.06855 D64 0.12261 0.00002 0.00160 -0.00058 0.00102 0.12362 D65 -1.02975 -0.00005 0.00185 -0.00085 0.00101 -1.02875 D66 -3.11221 -0.00005 0.00132 -0.00060 0.00072 -3.11149 D67 1.07525 -0.00005 0.00090 -0.00038 0.00052 1.07577 D68 0.62770 0.00004 0.00101 0.00070 0.00171 0.62941 D69 -1.45476 0.00004 0.00048 0.00095 0.00143 -1.45333 D70 2.73270 0.00004 0.00005 0.00117 0.00123 2.73393 D71 -2.67844 0.00003 0.00106 0.00037 0.00143 -2.67701 D72 1.52229 0.00002 0.00053 0.00062 0.00115 1.52344 D73 -0.57344 0.00002 0.00010 0.00084 0.00095 -0.57249 D74 0.07233 0.00003 0.00156 -0.00030 0.00126 0.07359 D75 -3.11045 0.00000 -0.00126 0.00013 -0.00112 -3.11157 D76 -3.11672 0.00001 -0.00080 0.00025 -0.00054 -3.11727 D77 -0.01631 -0.00002 -0.00361 0.00068 -0.00293 -0.01924 D78 0.72778 -0.00001 0.00845 0.00252 0.01098 0.73876 D79 -1.38017 -0.00003 0.00841 0.00232 0.01073 -1.36944 D80 2.80640 -0.00003 0.00849 0.00226 0.01076 2.81716 D81 2.26031 0.00009 0.00708 0.00416 0.01124 2.27155 D82 0.15236 0.00007 0.00703 0.00396 0.01099 0.16335 D83 -1.94426 0.00007 0.00712 0.00390 0.01102 -1.93324 D84 -0.82502 0.00011 0.00984 0.00351 0.01335 -0.81167 D85 -2.93297 0.00009 0.00980 0.00331 0.01310 -2.91987 D86 1.25360 0.00009 0.00988 0.00325 0.01313 1.26673 D87 -0.05094 -0.00003 -0.00180 0.00078 -0.00102 -0.05196 D88 3.02201 -0.00004 -0.00055 -0.00059 -0.00114 3.02088 D89 3.13172 -0.00001 0.00101 0.00034 0.00134 3.13306 D90 -0.07852 -0.00002 0.00226 -0.00104 0.00123 -0.07729 D91 1.00431 0.00000 -0.00048 0.00020 -0.00028 1.00403 D92 -1.09508 0.00001 -0.00084 0.00051 -0.00033 -1.09541 D93 3.09503 -0.00001 -0.00056 0.00008 -0.00047 3.09456 D94 2.57306 0.00002 0.00139 0.00002 0.00141 2.57447 D95 0.47366 0.00002 0.00103 0.00034 0.00136 0.47503 D96 -1.61941 0.00001 0.00131 -0.00009 0.00122 -1.61819 D97 -0.61709 -0.00002 -0.00194 0.00053 -0.00141 -0.61851 D98 -2.71649 -0.00001 -0.00230 0.00084 -0.00146 -2.71795 D99 1.47363 -0.00002 -0.00202 0.00042 -0.00160 1.47203 D100 1.04924 -0.00001 -0.02021 0.00308 -0.01714 1.03210 D101 -1.06845 -0.00006 -0.02050 0.00238 -0.01812 -1.08657 D102 3.13232 -0.00005 -0.02087 0.00266 -0.01821 3.11411 D103 -0.57499 -0.00004 -0.01751 0.00083 -0.01669 -0.59168 D104 -2.69268 -0.00009 -0.01780 0.00013 -0.01767 -2.71035 D105 1.50809 -0.00008 -0.01817 0.00041 -0.01776 1.49032 D106 2.64685 -0.00003 -0.01909 0.00242 -0.01667 2.63018 D107 0.52916 -0.00008 -0.01938 0.00172 -0.01766 0.51150 D108 -1.55326 -0.00007 -0.01975 0.00200 -0.01775 -1.57101 Item Value Threshold Converged? Maximum Force 0.000793 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.033693 0.001800 NO RMS Displacement 0.006047 0.001200 NO Predicted change in Energy=-2.317354D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.141404 -2.126238 10.809298 2 16 0 1.454715 0.145309 10.886906 3 16 0 3.357972 0.997752 11.017682 4 16 0 4.950108 -1.676778 10.530453 5 16 0 3.265414 -2.898866 10.398888 6 8 0 0.726858 -2.616675 12.381349 7 6 0 0.644157 -2.597111 8.534481 8 6 0 0.381210 -3.765971 9.357698 9 6 0 -0.721494 -3.432542 10.225269 10 6 0 -1.071403 -2.057644 10.006425 11 6 0 -0.247271 -1.563868 8.926567 12 6 0 1.656523 -2.486209 7.428024 13 6 0 1.014259 -5.116812 9.187866 14 6 0 -1.366036 -4.325324 11.240990 15 6 0 -2.140911 -1.287434 10.724855 16 6 0 -0.374427 -0.225445 8.267158 17 1 0 2.384975 -3.306952 7.465339 18 1 0 2.214377 -1.537287 7.491013 19 1 0 1.145762 -2.516950 6.450265 20 1 0 2.063225 -5.026513 8.870658 21 1 0 0.478550 -5.693857 8.415330 22 1 0 0.990248 -5.692813 10.123994 23 1 0 -1.449495 -3.818169 12.215017 24 1 0 -0.795291 -5.252911 11.384550 25 1 0 -2.383433 -4.591837 10.911130 26 1 0 -1.862447 -0.226800 10.826640 27 1 0 -2.309379 -1.696653 11.732315 28 1 0 -3.095841 -1.334248 10.173986 29 1 0 0.595072 0.127294 7.884401 30 1 0 -0.770774 0.535269 8.954245 31 1 0 -1.071606 -0.314740 7.416351 32 16 0 4.409389 0.036562 9.559603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.294366 0.000000 3 S 3.836132 2.089532 0.000000 4 S 3.845256 3.957882 3.150460 0.000000 5 S 2.297131 3.575444 3.946531 2.085426 0.000000 6 O 1.698153 3.223615 4.674016 4.705854 3.233273 7 C 2.375661 3.702941 5.143356 4.834473 3.230798 8 C 2.318138 4.334629 5.857450 5.158965 3.186626 9 C 2.349023 4.239655 6.074328 5.944991 4.026213 10 C 2.354958 3.465476 5.475166 6.056258 4.435050 11 C 2.406108 3.108211 4.892079 5.440399 4.035952 12 C 3.439177 4.350802 5.283801 4.596514 3.403652 13 C 3.404223 5.547130 6.799198 5.396969 3.384310 14 C 3.362974 5.297978 7.120481 6.885734 4.918765 15 C 3.388851 3.873957 5.962007 7.104360 5.650781 16 C 3.517561 3.216566 4.795039 5.964859 4.993987 17 H 3.758007 4.948799 5.665363 4.316515 3.089889 18 H 3.536828 3.865269 4.491283 4.091684 3.378508 19 H 4.376510 5.183325 6.173192 5.641531 4.497822 20 H 3.608279 5.584200 6.525170 4.723319 2.882295 21 H 4.347225 6.415408 7.735693 6.372245 4.417363 22 H 3.634961 5.906051 7.153212 5.654576 3.613597 23 H 3.398740 5.089939 6.909301 6.955446 5.135544 24 H 3.722605 5.869494 7.513652 6.821130 4.796080 25 H 4.302793 6.096928 8.013650 7.900842 5.919292 26 H 3.554052 3.338512 5.365519 6.971446 5.798092 27 H 3.597833 4.275037 6.315804 7.358329 5.856762 28 H 4.357191 4.837862 6.913880 8.061122 6.554707 29 H 3.732547 3.123195 4.267173 5.405794 4.755105 30 H 3.765802 2.973221 4.638771 6.332935 5.492822 31 H 4.437457 4.317255 5.857762 6.914753 5.863700 32 S 4.113292 3.240935 2.038470 2.042170 3.260340 6 7 8 9 10 6 O 0.000000 7 C 3.847807 0.000000 8 C 3.253125 1.453637 0.000000 9 C 2.722507 2.328457 1.442155 0.000000 10 C 3.030928 2.323960 2.334376 1.435505 0.000000 11 C 3.740702 1.419847 2.330262 2.324534 1.445373 12 C 5.041501 1.503806 2.643455 3.791450 3.778015 13 C 4.065909 2.629216 1.501454 2.631693 3.791903 14 C 2.932594 3.788507 2.629170 1.498060 2.598717 15 C 3.568607 3.777512 3.791221 2.620271 1.501070 16 C 4.884402 2.594952 3.780951 3.773610 2.620645 17 H 5.233831 2.162726 2.794064 4.157299 4.468158 18 H 5.224287 2.162786 3.436866 4.437058 4.170662 19 H 5.946695 2.145225 3.255419 4.309943 4.215810 20 H 4.462975 2.833507 2.157626 3.482869 4.464308 21 H 5.025935 3.103460 2.148087 3.135209 4.260984 22 H 3.824611 3.497099 2.161216 2.837101 4.180751 23 H 2.491539 4.406893 3.393889 2.153553 2.849611 24 H 3.203168 4.153093 2.775477 2.159426 3.490731 25 H 3.966954 4.335170 3.276958 2.139255 2.993668 26 H 3.851380 4.141911 4.440442 3.455460 2.156500 27 H 3.238275 4.445260 4.142481 2.793899 2.154436 28 H 4.596749 4.274387 4.320820 3.169068 2.156322 29 H 5.269657 2.801321 4.168196 4.459310 3.471899 30 H 4.891083 3.462663 4.471075 4.166708 2.814367 31 H 5.760606 3.066475 4.217878 4.211091 3.121890 32 S 5.344432 4.707875 5.543127 6.229267 5.884253 11 12 13 14 15 11 C 0.000000 12 C 2.592446 0.000000 13 C 3.779304 3.229492 0.000000 14 C 3.772775 5.201627 3.241539 0.000000 15 C 2.626048 5.169783 5.194378 3.177358 0.000000 16 C 1.497454 3.152770 5.167361 5.161006 3.207579 17 H 3.478828 1.098022 2.849834 5.418737 5.931824 18 H 2.849777 1.102552 4.139153 5.886836 5.430349 19 H 2.996827 1.103555 3.777702 5.703542 5.530465 20 H 4.163103 2.949533 1.099593 4.227289 5.923978 21 H 4.224333 3.556881 1.103077 3.641393 5.622459 22 H 4.473641 4.241990 1.099404 2.944449 5.438065 23 H 4.164267 5.859759 4.113417 1.101317 3.017161 24 H 4.466659 5.414807 2.849283 1.098535 4.239210 25 H 4.203603 5.734714 3.845718 1.102240 3.318524 26 H 2.829633 5.388754 5.905356 4.149218 1.101293 27 H 3.484558 5.905819 5.405393 2.835702 1.100371 28 H 3.118193 5.608233 5.672137 3.616249 1.103422 29 H 2.157703 2.857509 5.419907 5.910875 4.189897 30 H 2.163608 4.165387 5.931858 5.404526 2.886967 31 H 2.126170 3.486846 5.527114 5.549715 3.610504 32 S 4.964534 4.299567 6.182423 7.430253 6.783599 16 17 18 19 20 16 C 0.000000 17 H 4.213418 0.000000 18 H 3.004203 1.778054 0.000000 19 H 3.295917 1.786092 1.784610 0.000000 20 H 5.418175 2.243956 3.755126 3.605266 0.000000 21 H 5.536521 3.199103 4.598319 3.794653 1.778727 22 H 5.933152 3.834846 5.069465 4.858659 1.779350 23 H 5.445093 6.125679 6.398640 6.454525 4.998404 24 H 5.930488 5.409350 6.166327 5.966601 3.813400 25 H 5.485625 6.021804 6.493638 6.054724 4.911745 26 H 2.960601 6.231073 5.428100 5.783318 6.501847 27 H 4.232707 6.545005 6.203096 6.364819 6.196508 28 H 3.503074 6.423991 5.952980 5.766807 6.476685 29 H 1.100388 3.895306 2.355363 3.058110 5.448845 30 H 1.099030 5.190207 3.917609 4.388515 6.242752 31 H 1.103587 4.572054 3.506832 3.271050 5.843199 32 S 4.962253 4.434330 3.402079 5.180702 5.622621 21 22 23 24 25 21 H 0.000000 22 H 1.783639 0.000000 23 H 4.655448 3.720083 0.000000 24 H 3.260885 2.229498 1.782174 0.000000 25 H 3.954038 3.635031 1.780709 1.784192 0.000000 26 H 6.417430 6.205552 3.872474 5.168354 4.396831 27 H 5.895132 5.426189 2.339494 3.880770 3.010302 28 H 5.905534 5.974588 3.611942 4.702544 3.415084 29 H 5.846475 6.248647 6.204931 6.567402 6.348447 30 H 6.375991 6.577120 5.481398 6.277740 5.719903 31 H 5.686461 6.364450 5.953487 6.341016 5.676965 32 S 7.042625 6.695879 7.499114 7.641836 8.330135 26 27 28 29 30 26 H 0.000000 27 H 1.783385 0.000000 28 H 1.781477 1.782765 0.000000 29 H 3.849877 5.154518 4.582700 0.000000 30 H 2.297468 3.881553 3.223166 1.782286 0.000000 31 H 3.501890 4.697798 3.569520 1.786695 1.782732 32 S 6.403958 7.270939 7.654088 4.166960 5.239204 31 32 31 H 0.000000 32 S 5.895612 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.433982 0.016815 -0.522188 2 16 0 0.973596 -1.786262 -0.343999 3 16 0 3.050218 -1.587162 -0.462927 4 16 0 3.084079 1.561845 -0.373459 5 16 0 1.012069 1.788795 -0.308098 6 8 0 -1.009206 0.032104 -2.119876 7 6 0 -1.141568 0.461730 1.701579 8 6 0 -1.938143 1.229508 0.758687 9 6 0 -2.710696 0.284693 -0.009621 10 6 0 -2.330894 -1.041463 0.387537 11 6 0 -1.390247 -0.918173 1.477989 12 6 0 -0.229657 1.010597 2.763932 13 6 0 -2.067829 2.725184 0.736389 14 6 0 -3.696312 0.601280 -1.092449 15 6 0 -2.859226 -2.325646 -0.182507 16 6 0 -0.843820 -2.046341 2.297148 17 1 0 -0.008098 2.072632 2.594678 18 1 0 0.728698 0.465977 2.787733 19 1 0 -0.705295 0.906726 3.754293 20 1 0 -1.120046 3.209912 1.011801 21 1 0 -2.834232 3.051657 1.459454 22 1 0 -2.359221 3.088838 -0.259369 23 1 0 -3.497380 0.001119 -1.994188 24 1 0 -3.662769 1.663049 -1.372271 25 1 0 -4.716646 0.365480 -0.748573 26 1 0 -2.086325 -3.110075 -0.170606 27 1 0 -3.191101 -2.186031 -1.222307 28 1 0 -3.719754 -2.690866 0.403706 29 1 0 0.165045 -1.818046 2.672552 30 1 0 -0.794461 -2.983412 1.725022 31 1 0 -1.507835 -2.208827 3.163511 32 16 0 3.453918 -0.054360 0.818832 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4311748 0.2276980 0.2055800 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2278.4846746119 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39824 LenP2D= 82960. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.36D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001024 -0.000393 0.000152 Ang= 0.13 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20877132. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1213. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 2283 2141. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1213. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 1619 1213. Error on total polarization charges = 0.01952 SCF Done: E(RMN15L) = -2534.03260798 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39824 LenP2D= 82960. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000137835 -0.000592752 -0.000139026 2 16 0.000514298 0.000761032 0.000276109 3 16 -0.000422254 -0.000193109 -0.000193093 4 16 -0.000040268 0.000975488 -0.000418534 5 16 -0.000413678 -0.000243773 -0.000158108 6 8 -0.000068370 0.000277476 -0.000091582 7 6 0.000047117 -0.000534094 -0.000079468 8 6 0.000164640 0.000083067 -0.000197616 9 6 0.000123818 0.000026839 0.000105660 10 6 0.000057209 0.000071481 0.000086654 11 6 -0.000157787 0.000049435 0.000257532 12 6 0.000138377 0.000225008 0.000019348 13 6 0.000018451 -0.000083940 -0.000006256 14 6 0.000033793 -0.000050691 0.000138728 15 6 -0.000035415 0.000008533 0.000116899 16 6 0.000057247 0.000097756 -0.000039022 17 1 -0.000099412 -0.000009370 -0.000035296 18 1 -0.000057535 -0.000178572 0.000007456 19 1 0.000003002 0.000067095 0.000046003 20 1 -0.000092065 -0.000009006 0.000035211 21 1 0.000041898 0.000050199 0.000071217 22 1 -0.000020624 0.000044839 -0.000066964 23 1 -0.000045876 -0.000041778 -0.000152893 24 1 -0.000013645 0.000120676 0.000052128 25 1 0.000074237 -0.000050498 -0.000003505 26 1 -0.000008089 -0.000052927 -0.000012257 27 1 0.000035782 0.000079066 -0.000113589 28 1 0.000044206 0.000018854 0.000039366 29 1 -0.000078252 -0.000024073 0.000032961 30 1 0.000003440 -0.000118219 -0.000096955 31 1 0.000064410 -0.000035614 -0.000035831 32 16 0.000269178 -0.000738429 0.000554724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975488 RMS 0.000223432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000913292 RMS 0.000098462 Search for a local minimum. Step number 12 out of a maximum of 192 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 8 9 10 11 12 DE= -3.73D-05 DEPred=-2.32D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 8.30D-02 DXNew= 4.0363D+00 2.4888D-01 Trust test= 1.61D+00 RLast= 8.30D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00239 0.00367 0.00765 0.00781 0.00830 Eigenvalues --- 0.00901 0.01103 0.01968 0.02024 0.02339 Eigenvalues --- 0.02865 0.02978 0.03955 0.04214 0.04241 Eigenvalues --- 0.04415 0.04779 0.04900 0.05157 0.05718 Eigenvalues --- 0.05758 0.05796 0.05803 0.05819 0.05826 Eigenvalues --- 0.05949 0.05953 0.05960 0.06058 0.06256 Eigenvalues --- 0.06644 0.08445 0.08495 0.08822 0.09542 Eigenvalues --- 0.10028 0.13594 0.15885 0.15981 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16008 0.16012 Eigenvalues --- 0.16037 0.16052 0.16188 0.17626 0.19091 Eigenvalues --- 0.20432 0.20697 0.21940 0.22129 0.22669 Eigenvalues --- 0.23429 0.23824 0.25834 0.31069 0.31378 Eigenvalues --- 0.32455 0.32788 0.33097 0.33335 0.33592 Eigenvalues --- 0.34365 0.36798 0.38466 0.41281 0.51148 Eigenvalues --- 0.51852 0.57463 0.57528 0.57598 0.57656 Eigenvalues --- 0.57663 0.57749 0.57781 0.57820 0.57868 Eigenvalues --- 0.57920 0.57972 0.58002 0.58041 0.58249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-2.68219511D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01819 -2.00000 0.97127 0.17697 -0.16643 Iteration 1 RMS(Cart)= 0.00646494 RMS(Int)= 0.00004579 Iteration 2 RMS(Cart)= 0.00004743 RMS(Int)= 0.00000563 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33572 0.00056 0.00266 0.00259 0.00524 4.34097 R2 4.34095 -0.00015 0.00021 0.00040 0.00062 4.34156 R3 3.20904 -0.00014 0.00010 -0.00039 -0.00029 3.20876 R4 4.48935 0.00004 0.00066 -0.00146 -0.00080 4.48855 R5 4.38065 0.00005 0.00022 -0.00014 0.00007 4.38072 R6 4.43901 -0.00010 -0.00151 -0.00198 -0.00349 4.43552 R7 4.45023 -0.00012 -0.00260 -0.00242 -0.00503 4.44520 R8 4.54688 -0.00009 -0.00154 -0.00270 -0.00424 4.54265 R9 3.94864 -0.00047 -0.00222 -0.00271 -0.00494 3.94371 R10 3.85215 -0.00006 0.00123 0.00230 0.00353 3.85568 R11 3.94088 0.00032 0.00025 0.00073 0.00098 3.94187 R12 3.85914 -0.00091 -0.00029 -0.00189 -0.00218 3.85696 R13 2.74698 -0.00017 -0.00054 -0.00046 -0.00101 2.74597 R14 2.68312 0.00012 0.00011 0.00025 0.00037 2.68349 R15 2.84178 -0.00002 0.00007 -0.00014 -0.00007 2.84171 R16 2.72528 0.00003 0.00023 0.00022 0.00046 2.72573 R17 2.83734 -0.00003 -0.00046 0.00005 -0.00041 2.83692 R18 2.71271 0.00009 0.00024 0.00027 0.00051 2.71322 R19 2.83092 0.00000 -0.00017 0.00004 -0.00013 2.83079 R20 2.73136 -0.00002 -0.00006 0.00016 0.00010 2.73146 R21 2.83661 0.00001 -0.00034 0.00018 -0.00016 2.83645 R22 2.82978 -0.00001 -0.00008 -0.00015 -0.00023 2.82954 R23 2.07496 -0.00007 -0.00012 -0.00008 -0.00021 2.07475 R24 2.08352 -0.00017 -0.00012 -0.00013 -0.00024 2.08328 R25 2.08542 -0.00005 0.00001 -0.00004 -0.00003 2.08539 R26 2.07793 -0.00010 -0.00011 -0.00012 -0.00023 2.07770 R27 2.08451 -0.00009 -0.00010 -0.00010 -0.00020 2.08431 R28 2.07757 -0.00009 -0.00005 -0.00010 -0.00015 2.07742 R29 2.08119 -0.00016 -0.00022 -0.00028 -0.00049 2.08070 R30 2.07593 -0.00010 -0.00012 -0.00010 -0.00023 2.07570 R31 2.08293 -0.00005 -0.00002 -0.00004 -0.00007 2.08286 R32 2.08114 -0.00006 -0.00008 -0.00010 -0.00018 2.08096 R33 2.07940 -0.00014 -0.00018 -0.00022 -0.00040 2.07900 R34 2.08516 -0.00006 -0.00005 -0.00008 -0.00013 2.08504 R35 2.07943 -0.00009 -0.00005 -0.00008 -0.00014 2.07930 R36 2.07686 -0.00013 -0.00013 -0.00017 -0.00029 2.07657 R37 2.08548 -0.00002 -0.00000 0.00000 -0.00000 2.08548 A1 1.78521 0.00002 -0.00011 -0.00005 -0.00015 1.78507 A2 1.86289 -0.00015 -0.00160 -0.00176 -0.00336 1.85953 A3 1.83093 0.00012 0.00041 0.00009 0.00050 1.83143 A4 2.44382 0.00007 0.00031 0.00021 0.00053 2.44435 A5 2.30135 0.00008 0.00056 0.00071 0.00127 2.30262 A6 1.68203 0.00004 0.00019 0.00032 0.00051 1.68255 A7 1.44434 0.00009 0.00028 0.00002 0.00031 1.44464 A8 1.86918 0.00010 0.00089 0.00165 0.00255 1.87173 A9 1.52657 -0.00009 0.00054 -0.00007 0.00047 1.52704 A10 1.52421 -0.00008 0.00007 -0.00038 -0.00031 1.52389 A11 2.09650 -0.00008 -0.00002 -0.00041 -0.00045 2.09605 A12 2.52822 -0.00004 0.00079 0.00041 0.00120 2.52941 A13 2.06288 -0.00005 0.00060 0.00033 0.00093 2.06381 A14 2.46244 0.00002 0.00035 0.00070 0.00106 2.46350 A15 1.87062 0.00008 0.00105 0.00126 0.00230 1.87292 A16 1.44644 0.00002 -0.00001 -0.00013 -0.00013 1.44631 A17 1.66558 -0.00004 -0.00114 -0.00157 -0.00270 1.66288 A18 2.27968 -0.00004 -0.00095 -0.00130 -0.00224 2.27743 A19 1.03062 -0.00001 -0.00000 0.00036 0.00036 1.03098 A20 1.02704 0.00004 0.00032 0.00062 0.00094 1.02798 A21 1.04602 0.00004 0.00048 0.00054 0.00102 1.04704 A22 1.03105 -0.00001 0.00013 0.00038 0.00051 1.03156 A23 1.02128 0.00001 0.00028 0.00053 0.00081 1.02209 A24 2.12987 -0.00006 -0.00030 -0.00102 -0.00130 2.12857 A25 1.80563 0.00009 -0.00043 0.00066 0.00025 1.80587 A26 1.82117 0.00016 0.00038 0.00114 0.00151 1.82268 A27 2.13955 -0.00017 -0.00022 0.00030 0.00011 2.13966 A28 2.15198 0.00002 -0.00025 -0.00099 -0.00125 2.15073 A29 1.89146 -0.00000 0.00010 0.00011 0.00021 1.89167 A30 2.21149 -0.00001 0.00091 0.00085 0.00175 2.21324 A31 2.17995 0.00001 -0.00098 -0.00092 -0.00190 2.17805 A32 2.17604 0.00006 0.00052 0.00082 0.00134 2.17737 A33 1.86825 0.00003 -0.00010 -0.00005 -0.00015 1.86810 A34 2.19335 -0.00002 0.00006 0.00023 0.00029 2.19363 A35 2.21235 -0.00002 0.00001 -0.00013 -0.00012 2.21223 A36 2.09908 -0.00002 -0.00027 -0.00031 -0.00059 2.09850 A37 1.89242 0.00001 0.00014 0.00022 0.00036 1.89278 A38 2.21315 -0.00001 -0.00007 -0.00059 -0.00067 2.21248 A39 2.17644 -0.00000 -0.00009 0.00036 0.00027 2.17671 A40 2.11913 -0.00004 -0.00026 -0.00028 -0.00054 2.11858 A41 1.87771 -0.00006 -0.00034 -0.00034 -0.00069 1.87702 A42 2.20452 0.00005 0.00036 0.00050 0.00087 2.20539 A43 2.20005 0.00001 -0.00004 -0.00014 -0.00017 2.19988 A44 2.21740 0.00000 0.00029 -0.00008 0.00019 2.21759 A45 1.89198 0.00002 0.00016 0.00012 0.00028 1.89226 A46 2.19216 -0.00004 -0.00105 -0.00121 -0.00228 2.18988 A47 2.19681 0.00002 0.00086 0.00109 0.00197 2.19878 A48 1.94603 -0.00002 0.00007 0.00008 0.00015 1.94618 A49 1.94127 0.00001 0.00007 0.00007 0.00014 1.94140 A50 1.91587 -0.00001 0.00006 -0.00018 -0.00012 1.91575 A51 1.88148 0.00001 0.00006 0.00017 0.00023 1.88171 A52 1.89267 0.00001 0.00007 0.00021 0.00028 1.89295 A53 1.88470 -0.00001 -0.00034 -0.00035 -0.00069 1.88400 A54 1.94009 0.00000 -0.00010 0.00012 0.00001 1.94011 A55 1.92315 -0.00002 -0.00013 0.00029 0.00015 1.92330 A56 1.94534 -0.00000 0.00019 -0.00007 0.00011 1.94545 A57 1.87991 0.00000 0.00007 -0.00008 -0.00000 1.87991 A58 1.88546 0.00001 0.00004 -0.00008 -0.00004 1.88542 A59 1.88773 0.00000 -0.00007 -0.00019 -0.00025 1.88747 A60 1.93673 0.00000 -0.00009 0.00020 0.00011 1.93684 A61 1.94796 0.00000 0.00009 0.00003 0.00012 1.94808 A62 1.91593 0.00001 0.00021 0.00012 0.00033 1.91626 A63 1.88876 -0.00000 0.00002 -0.00016 -0.00015 1.88861 A64 1.88186 -0.00000 -0.00013 0.00002 -0.00011 1.88175 A65 1.89073 -0.00001 -0.00010 -0.00022 -0.00032 1.89041 A66 1.93718 -0.00002 -0.00011 -0.00006 -0.00017 1.93701 A67 1.93528 0.00001 0.00011 0.00026 0.00037 1.93565 A68 1.93468 0.00003 0.00007 0.00030 0.00038 1.93506 A69 1.88836 -0.00001 -0.00014 -0.00030 -0.00044 1.88792 A70 1.88160 -0.00001 -0.00005 -0.00016 -0.00021 1.88139 A71 1.88474 -0.00001 0.00011 -0.00006 0.00005 1.88478 A72 1.94429 0.00001 0.00023 -0.00015 0.00008 1.94438 A73 1.95410 -0.00001 0.00025 0.00013 0.00038 1.95448 A74 1.89738 -0.00001 -0.00034 0.00000 -0.00034 1.89704 A75 1.88948 0.00001 0.00011 0.00009 0.00020 1.88968 A76 1.89059 -0.00001 -0.00040 -0.00033 -0.00072 1.88986 A77 1.88616 0.00002 0.00012 0.00025 0.00037 1.88653 A78 1.76412 0.00014 0.00005 -0.00069 -0.00063 1.76349 D1 -0.22922 -0.00003 -0.00159 -0.00019 -0.00176 -0.23097 D2 1.73100 0.00004 -0.00120 0.00098 -0.00021 1.73079 D3 -1.81115 0.00003 -0.00220 -0.00013 -0.00233 -1.81348 D4 -1.98662 0.00005 -0.00168 0.00039 -0.00130 -1.98792 D5 -2.88576 -0.00005 -0.00244 -0.00057 -0.00302 -2.88878 D6 -2.84796 -0.00002 -0.00257 -0.00085 -0.00341 -2.85138 D7 -2.27772 0.00001 -0.00223 -0.00053 -0.00277 -2.28048 D8 0.19773 -0.00004 0.00007 -0.00255 -0.00248 0.19526 D9 -1.75779 0.00008 0.00157 -0.00117 0.00039 -1.75740 D10 2.02519 0.00006 0.00061 -0.00247 -0.00186 2.02333 D11 2.65514 0.00001 0.00040 -0.00244 -0.00205 2.65310 D12 2.92619 0.00002 0.00103 -0.00185 -0.00081 2.92538 D13 2.29989 0.00004 0.00116 -0.00154 -0.00038 2.29951 D14 1.73881 0.00006 0.00047 -0.00248 -0.00202 1.73679 D15 1.21511 -0.00003 -0.00162 -0.00191 -0.00353 1.21157 D16 -0.56585 -0.00003 -0.00167 -0.00184 -0.00351 -0.56937 D17 -2.56311 -0.00009 -0.00408 -0.00488 -0.00897 -2.57208 D18 -2.79555 0.00000 -0.00121 -0.00118 -0.00238 -2.79793 D19 2.75923 -0.00003 -0.00156 -0.00141 -0.00296 2.75626 D20 2.43249 -0.00003 -0.00053 -0.00082 -0.00134 2.43115 D21 0.58214 0.00002 -0.00053 -0.00033 -0.00087 0.58127 D22 -1.28667 -0.00006 -0.00155 -0.00201 -0.00355 -1.29022 D23 -2.79292 0.00003 0.00028 0.00046 0.00073 -2.79218 D24 2.77080 0.00003 0.00010 0.00019 0.00029 2.77109 D25 -2.03762 0.00006 0.00014 -0.00076 -0.00062 -2.03824 D26 1.65868 0.00001 -0.00089 -0.00135 -0.00225 1.65643 D27 -0.18550 -0.00012 -0.00194 -0.00317 -0.00511 -0.19060 D28 2.80976 -0.00005 -0.00008 -0.00074 -0.00082 2.80894 D29 -2.76449 -0.00002 -0.00002 -0.00052 -0.00054 -2.76503 D30 -0.96238 0.00008 0.00034 0.00016 0.00050 -0.96187 D31 -3.09250 0.00001 -0.00061 -0.00071 -0.00132 -3.09382 D32 0.91487 -0.00007 -0.00142 -0.00182 -0.00324 0.91163 D33 -2.77029 -0.00003 -0.00002 0.00026 0.00025 -2.77004 D34 2.77757 0.00005 0.00041 0.00050 0.00091 2.77847 D35 0.15364 0.00007 0.00105 0.00102 0.00207 0.15570 D36 -1.59328 0.00000 0.00103 0.00108 0.00211 -1.59118 D37 2.00132 -0.00005 -0.00092 -0.00144 -0.00236 1.99897 D38 -2.77131 0.00008 0.00135 0.00159 0.00294 -2.76837 D39 2.77286 0.00007 0.00124 0.00155 0.00279 2.77566 D40 0.85022 -0.00011 0.00168 0.00190 0.00360 0.85382 D41 -1.44891 0.00002 -0.00089 -0.00137 -0.00224 -1.45115 D42 -0.78833 0.00002 0.00065 0.00266 0.00331 -0.78502 D43 1.42000 -0.00001 -0.00038 -0.00186 -0.00221 1.41779 D44 0.03456 -0.00002 0.00048 -0.00048 -0.00000 0.03456 D45 3.03822 -0.00002 0.00027 -0.00017 0.00010 3.03832 D46 -3.08227 -0.00003 -0.00100 -0.00202 -0.00302 -3.08529 D47 -0.07861 -0.00003 -0.00120 -0.00171 -0.00292 -0.08152 D48 0.01058 0.00002 -0.00029 0.00017 -0.00012 0.01046 D49 -3.06249 0.00002 0.00015 0.00012 0.00028 -3.06221 D50 3.12796 0.00003 0.00119 0.00170 0.00288 3.13085 D51 0.05490 0.00003 0.00163 0.00165 0.00328 0.05818 D52 1.27800 0.00009 0.00722 0.01079 0.01801 1.29602 D53 -0.82273 0.00007 0.00705 0.01048 0.01753 -0.80520 D54 -2.90746 0.00008 0.00740 0.01099 0.01838 -2.88907 D55 -0.26763 0.00004 0.00692 0.01036 0.01728 -0.25034 D56 -2.36836 0.00002 0.00675 0.01005 0.01680 -2.35156 D57 1.83010 0.00004 0.00709 0.01056 0.01765 1.84775 D58 2.90263 0.00003 0.00519 0.00856 0.01375 2.91638 D59 0.80190 0.00001 0.00502 0.00824 0.01327 0.81517 D60 -1.28283 0.00002 0.00537 0.00876 0.01412 -1.26871 D61 -0.06683 0.00001 -0.00049 0.00060 0.00011 -0.06672 D62 3.12534 0.00001 -0.00003 0.00085 0.00082 3.12616 D63 -3.06855 0.00002 -0.00029 0.00025 -0.00003 -3.06858 D64 0.12362 0.00001 0.00017 0.00050 0.00067 0.12429 D65 -1.02875 -0.00004 0.00017 0.00107 0.00124 -1.02751 D66 -3.11149 -0.00003 0.00023 0.00091 0.00114 -3.11035 D67 1.07577 -0.00002 0.00028 0.00100 0.00128 1.07705 D68 0.62941 0.00002 0.00099 0.00122 0.00222 0.63163 D69 -1.45333 0.00002 0.00105 0.00106 0.00211 -1.45122 D70 2.73393 0.00003 0.00110 0.00115 0.00226 2.73619 D71 -2.67701 0.00002 0.00074 0.00161 0.00235 -2.67466 D72 1.52344 0.00002 0.00080 0.00145 0.00224 1.52568 D73 -0.57249 0.00003 0.00085 0.00154 0.00239 -0.57010 D74 0.07359 -0.00000 0.00030 -0.00052 -0.00022 0.07337 D75 -3.11157 0.00002 -0.00005 0.00005 -0.00000 -3.11158 D76 -3.11727 -0.00000 -0.00014 -0.00080 -0.00093 -3.11820 D77 -0.01924 0.00002 -0.00049 -0.00023 -0.00072 -0.01996 D78 0.73876 0.00001 0.00563 0.01005 0.01569 0.75445 D79 -1.36944 0.00001 0.00562 0.01011 0.01572 -1.35372 D80 2.81716 0.00002 0.00554 0.01028 0.01583 2.83298 D81 2.27155 0.00006 0.00610 0.01023 0.01634 2.28788 D82 0.16335 0.00006 0.00608 0.01029 0.01637 0.17972 D83 -1.93324 0.00007 0.00601 0.01046 0.01648 -1.91676 D84 -0.81167 0.00006 0.00662 0.01053 0.01715 -0.79451 D85 -2.91987 0.00006 0.00660 0.01058 0.01718 -2.90268 D86 1.26673 0.00006 0.00653 0.01076 0.01729 1.28402 D87 -0.05196 -0.00001 -0.00000 0.00022 0.00022 -0.05174 D88 3.02088 -0.00002 -0.00056 0.00016 -0.00040 3.02048 D89 3.13306 -0.00003 0.00034 -0.00036 -0.00003 3.13303 D90 -0.07729 -0.00004 -0.00021 -0.00043 -0.00064 -0.07793 D91 1.00403 -0.00000 0.00005 0.00038 0.00043 1.00446 D92 -1.09541 0.00002 0.00022 0.00063 0.00086 -1.09455 D93 3.09456 -0.00000 -0.00004 0.00034 0.00031 3.09487 D94 2.57447 -0.00001 0.00037 0.00043 0.00080 2.57527 D95 0.47503 0.00000 0.00054 0.00069 0.00123 0.47625 D96 -1.61819 -0.00002 0.00028 0.00040 0.00068 -1.61751 D97 -0.61851 0.00001 -0.00006 0.00111 0.00105 -0.61746 D98 -2.71795 0.00003 0.00012 0.00136 0.00148 -2.71647 D99 1.47203 0.00001 -0.00014 0.00107 0.00092 1.47295 D100 1.03210 -0.00001 -0.00610 -0.00908 -0.01517 1.01693 D101 -1.08657 -0.00002 -0.00658 -0.00918 -0.01576 -1.10232 D102 3.11411 -0.00003 -0.00667 -0.00957 -0.01623 3.09788 D103 -0.59168 -0.00002 -0.00651 -0.00845 -0.01497 -0.60665 D104 -2.71035 -0.00004 -0.00700 -0.00855 -0.01555 -2.72590 D105 1.49032 -0.00004 -0.00708 -0.00894 -0.01603 1.47429 D106 2.63018 -0.00002 -0.00594 -0.00845 -0.01439 2.61578 D107 0.51150 -0.00003 -0.00643 -0.00855 -0.01498 0.49653 D108 -1.57101 -0.00004 -0.00651 -0.00893 -0.01545 -1.58646 Item Value Threshold Converged? Maximum Force 0.000913 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.037486 0.001800 NO RMS Displacement 0.006465 0.001200 NO Predicted change in Energy=-1.231863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.139613 -2.126257 10.807960 2 16 0 1.454606 0.147874 10.885165 3 16 0 3.356814 0.995594 11.020123 4 16 0 4.949170 -1.677555 10.527768 5 16 0 3.263903 -2.900085 10.399442 6 8 0 0.721518 -2.610123 12.380944 7 6 0 0.642608 -2.598490 8.533814 8 6 0 0.380431 -3.766971 9.356876 9 6 0 -0.721245 -3.433064 10.225969 10 6 0 -1.071369 -2.057823 10.007847 11 6 0 -0.247980 -1.564695 8.927054 12 6 0 1.655330 -2.484122 7.428089 13 6 0 1.012597 -5.117908 9.186453 14 6 0 -1.363628 -4.326008 11.242812 15 6 0 -2.139473 -1.286638 10.727144 16 6 0 -0.373106 -0.227309 8.265433 17 1 0 2.375417 -3.312488 7.454502 18 1 0 2.222530 -1.541704 7.502046 19 1 0 1.143529 -2.497114 6.450494 20 1 0 2.061786 -5.028090 8.870272 21 1 0 0.477254 -5.694026 8.413122 22 1 0 0.987390 -5.694770 10.121923 23 1 0 -1.460907 -3.813173 12.212278 24 1 0 -0.783504 -5.245776 11.397731 25 1 0 -2.375109 -4.606977 10.906933 26 1 0 -1.860376 -0.226124 10.827410 27 1 0 -2.306486 -1.694228 11.735276 28 1 0 -3.095345 -1.333315 10.178037 29 1 0 0.599402 0.129972 7.894928 30 1 0 -0.782338 0.531844 8.946420 31 1 0 -1.058086 -0.320958 7.405239 32 16 0 4.409462 0.036044 9.559239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.297140 0.000000 3 S 3.834964 2.086921 0.000000 4 S 3.846111 3.958775 3.150196 0.000000 5 S 2.297457 3.577644 3.945908 2.085947 0.000000 6 O 1.698001 3.222005 4.668812 4.709245 3.236379 7 C 2.375238 3.705497 5.144520 4.834299 3.231519 8 C 2.318177 4.337687 5.857241 5.158491 3.186353 9 C 2.347178 4.241695 6.072417 5.943610 4.024371 10 C 2.352298 3.466315 5.473287 6.054901 4.433660 11 C 2.403866 3.109002 4.891887 5.439246 4.035408 12 C 3.437668 4.349606 5.282630 4.594338 3.404331 13 C 3.405201 5.550627 6.799456 5.397385 3.385035 14 C 3.360686 5.299620 7.116994 6.883096 4.915137 15 C 3.385837 3.873009 5.958489 7.102213 5.648634 16 C 3.515503 3.216254 4.795426 5.962214 4.992550 17 H 3.765638 4.958976 5.677707 4.329223 3.103571 18 H 3.527532 3.858740 4.483453 4.075294 3.365199 19 H 4.373221 5.172914 6.162722 5.637264 4.500285 20 H 3.609110 5.587403 6.525621 4.723385 2.883028 21 H 4.347751 6.418256 7.735589 6.371954 4.417803 22 H 3.637046 5.910780 7.154153 5.656716 3.615217 23 H 3.403013 5.094246 6.910565 6.963299 5.142367 24 H 3.711820 5.862024 7.499301 6.808274 4.783341 25 H 4.303143 6.105391 8.016019 7.897490 5.913501 26 H 3.551171 3.336513 5.361792 6.968957 5.795814 27 H 3.594740 4.273387 6.310273 7.355468 5.853869 28 H 4.354357 4.836942 6.911099 8.059469 6.553154 29 H 3.723997 3.110179 4.256697 5.396247 4.749042 30 H 3.771569 2.984977 4.652730 6.342894 5.501044 31 H 4.434805 4.317791 5.855941 6.904902 5.856342 32 S 4.114215 3.240642 2.040340 2.041018 3.261763 6 7 8 9 10 6 O 0.000000 7 C 3.847957 0.000000 8 C 3.255707 1.453105 0.000000 9 C 2.720793 2.328088 1.442396 0.000000 10 C 3.025073 2.324396 2.335097 1.435776 0.000000 11 C 3.736603 1.420041 2.330165 2.324212 1.445427 12 C 5.041692 1.503767 2.644104 3.791666 3.777801 13 C 4.071669 2.628743 1.501236 2.631635 3.792325 14 C 2.930433 3.787871 2.628882 1.497990 2.599080 15 C 3.559766 3.777780 3.792044 2.621009 1.500986 16 C 4.879901 2.593493 3.779983 3.773826 2.621900 17 H 5.243904 2.162714 2.793841 4.157509 4.469238 18 H 5.215190 2.162752 3.433007 4.434276 4.170754 19 H 5.946520 2.145093 3.262194 4.313652 4.213492 20 H 4.468524 2.833765 2.157350 3.482425 4.464665 21 H 5.031276 3.102297 2.147926 3.136043 4.261849 22 H 3.832612 3.496843 2.161043 2.836473 4.180777 23 H 2.497751 4.408098 3.397938 2.153371 2.844734 24 H 3.190371 4.152582 2.776094 2.159358 3.489655 25 H 3.968531 4.332704 3.271283 2.139405 3.001046 26 H 3.842278 4.141695 4.440866 3.455983 2.156232 27 H 3.228708 4.445695 4.143981 2.795451 2.154466 28 H 4.588190 4.275095 4.321806 3.169795 2.156468 29 H 5.258077 2.802597 4.167902 4.457924 3.470209 30 H 4.891778 3.464060 4.472172 4.166710 2.813635 31 H 5.758898 3.058300 4.213457 4.213690 3.128969 32 S 5.344638 4.709720 5.544093 6.229237 5.884305 11 12 13 14 15 11 C 0.000000 12 C 2.591299 0.000000 13 C 3.779109 3.231373 0.000000 14 C 3.772566 5.201804 3.240704 0.000000 15 C 2.625906 5.168971 5.194988 3.178933 0.000000 16 C 1.497331 3.147841 5.165888 5.161903 3.209711 17 H 3.479281 1.097912 2.848942 5.418392 5.932830 18 H 2.852121 1.102423 4.134053 5.882704 5.430781 19 H 2.989824 1.103540 3.790933 5.709378 5.525675 20 H 4.163334 2.952435 1.099470 4.225557 5.924274 21 H 4.223916 3.558319 1.102971 3.642453 5.623791 22 H 4.473408 4.243954 1.099323 2.942310 5.438308 23 H 4.161676 5.862233 4.120216 1.101057 3.008232 24 H 4.465578 5.415968 2.851681 1.098416 4.238291 25 H 4.207146 5.731781 3.833752 1.102204 3.333542 26 H 2.828948 5.386477 5.905613 4.150707 1.101199 27 H 3.484299 5.905234 5.406885 2.838621 1.100161 28 H 3.118651 5.608519 5.672881 3.617845 1.103353 29 H 2.157600 2.857693 5.420241 5.909109 4.186845 30 H 2.163652 4.164566 5.932883 5.404631 2.884383 31 H 2.125811 3.470221 5.520070 5.555245 3.624498 32 S 4.965258 4.298637 6.183921 7.429030 6.782480 16 17 18 19 20 16 C 0.000000 17 H 4.210738 0.000000 18 H 3.007943 1.778007 0.000000 19 H 3.278140 1.786173 1.784043 0.000000 20 H 5.416829 2.246344 3.748703 3.619995 0.000000 21 H 5.534430 3.192757 4.595414 3.809998 1.778539 22 H 5.932170 3.836277 5.063328 4.871220 1.779162 23 H 5.442363 6.132251 6.396371 6.458580 5.005437 24 H 5.929985 5.409754 6.158957 5.978608 3.811970 25 H 5.492452 6.013524 6.490565 6.057407 4.900139 26 H 2.962380 6.232503 5.427607 5.773927 6.501741 27 H 4.234338 6.547061 6.201249 6.362087 6.197152 28 H 3.505979 6.423706 5.956857 5.763424 6.477470 29 H 1.100317 3.898555 2.362922 3.046972 5.449355 30 H 1.098876 5.193854 3.926201 4.371864 6.245616 31 H 1.103586 4.554187 3.501719 3.239491 5.834126 32 S 4.961476 4.447463 3.391756 5.171799 5.624208 21 22 23 24 25 21 H 0.000000 22 H 1.783323 0.000000 23 H 4.661294 3.728827 0.000000 24 H 3.270830 2.228306 1.781772 0.000000 25 H 3.941668 3.620213 1.780398 1.783859 0.000000 26 H 6.418042 6.205931 3.865794 5.165446 4.411706 27 H 5.897822 5.427418 2.330765 3.879034 3.029021 28 H 5.907131 5.974460 3.599893 4.705275 3.430291 29 H 5.848282 6.248013 6.199418 6.563591 6.352840 30 H 6.374358 6.579094 5.477724 6.276131 5.726082 31 H 5.678288 6.359419 5.955288 6.345803 5.689144 32 S 7.043405 6.698464 7.504421 7.631814 8.330926 26 27 28 29 30 26 H 0.000000 27 H 1.782853 0.000000 28 H 1.781209 1.782569 0.000000 29 H 3.844056 5.149774 4.583116 0.000000 30 H 2.296694 3.880224 3.216473 1.782230 0.000000 31 H 3.516236 4.711008 3.586600 1.786170 1.782848 32 S 6.402177 7.268627 7.653770 4.158763 5.251301 31 32 31 H 0.000000 32 S 5.887381 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.434829 0.015306 -0.521248 2 16 0 0.975835 -1.788479 -0.338924 3 16 0 3.049206 -1.586288 -0.463396 4 16 0 3.083338 1.562492 -0.375365 5 16 0 1.010646 1.788904 -0.313264 6 8 0 -1.010180 0.019591 -2.118796 7 6 0 -1.142457 0.466009 1.700888 8 6 0 -1.938517 1.231731 0.756710 9 6 0 -2.709922 0.285066 -0.010926 10 6 0 -2.329809 -1.040676 0.388291 11 6 0 -1.389927 -0.914611 1.479156 12 6 0 -0.228351 1.014389 2.761550 13 6 0 -2.069286 2.727055 0.731893 14 6 0 -3.694022 0.600262 -1.095442 15 6 0 -2.856331 -2.326401 -0.179727 16 6 0 -0.841928 -2.038765 2.302549 17 1 0 -0.018262 2.079880 2.600297 18 1 0 0.735143 0.478800 2.774176 19 1 0 -0.695780 0.896771 3.754262 20 1 0 -1.121553 3.212916 1.004980 21 1 0 -2.834818 3.054417 1.455315 22 1 0 -2.362437 3.088779 -0.263963 23 1 0 -3.504399 -0.012935 -1.990070 24 1 0 -3.648486 1.657939 -1.388296 25 1 0 -4.716451 0.381137 -0.746906 26 1 0 -2.082833 -3.110059 -0.164875 27 1 0 -3.186372 -2.189805 -1.220289 28 1 0 -3.717382 -2.691339 0.405763 29 1 0 0.172079 -1.813480 2.665500 30 1 0 -0.804586 -2.981325 1.738888 31 1 0 -1.497507 -2.188514 3.177589 32 16 0 3.454762 -0.051141 0.817944 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4311854 0.2277587 0.2056177 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2278.6161863661 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39828 LenP2D= 82973. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.39D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001103 -0.000113 -0.000166 Ang= 0.13 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20988075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1291 432. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1219 232. Error on total polarization charges = 0.01952 SCF Done: E(RMN15L) = -2534.03263204 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39828 LenP2D= 82973. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000175819 0.000087711 0.000191312 2 16 0.000148893 0.000131923 0.000035478 3 16 0.000129009 -0.000128842 -0.000395749 4 16 0.000052417 0.000798994 -0.000358045 5 16 -0.000517913 -0.000173151 -0.000135614 6 8 0.000045456 -0.000058606 0.000026062 7 6 -0.000019036 -0.000193451 -0.000042496 8 6 0.000032298 0.000086090 -0.000039570 9 6 -0.000007542 0.000118389 0.000079872 10 6 -0.000039183 -0.000123452 -0.000224790 11 6 -0.000080080 -0.000092434 0.000134680 12 6 0.000057016 0.000127322 -0.000078434 13 6 0.000054705 -0.000133916 0.000040200 14 6 -0.000048831 -0.000067190 0.000079323 15 6 -0.000060788 0.000068480 0.000071984 16 6 -0.000020187 0.000129453 -0.000099951 17 1 -0.000027378 -0.000059878 -0.000012010 18 1 -0.000012524 -0.000068490 0.000020332 19 1 -0.000015696 0.000025340 0.000028341 20 1 -0.000002709 0.000008612 0.000005751 21 1 -0.000003807 0.000039450 0.000019137 22 1 -0.000024004 0.000034023 -0.000019381 23 1 -0.000017740 0.000014402 -0.000065289 24 1 0.000058710 0.000047190 0.000060189 25 1 0.000043912 -0.000059099 -0.000035040 26 1 0.000031116 0.000014112 -0.000017361 27 1 0.000030730 0.000016012 -0.000010249 28 1 0.000025964 -0.000014556 0.000015612 29 1 -0.000005457 -0.000029618 0.000006648 30 1 0.000019940 -0.000046138 -0.000026347 31 1 0.000008072 -0.000033460 -0.000023125 32 16 -0.000011182 -0.000465221 0.000768530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798994 RMS 0.000162143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000752434 RMS 0.000073011 Search for a local minimum. Step number 13 out of a maximum of 192 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 8 9 10 11 12 13 DE= -2.41D-05 DEPred=-1.23D-05 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 8.71D-02 DXNew= 4.0363D+00 2.6135D-01 Trust test= 1.95D+00 RLast= 8.71D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00156 0.00374 0.00714 0.00766 0.00838 Eigenvalues --- 0.00901 0.01112 0.01968 0.02000 0.02370 Eigenvalues --- 0.02875 0.03018 0.03999 0.04179 0.04224 Eigenvalues --- 0.04397 0.04771 0.04904 0.05171 0.05725 Eigenvalues --- 0.05759 0.05793 0.05800 0.05813 0.05823 Eigenvalues --- 0.05948 0.05959 0.05960 0.06060 0.06475 Eigenvalues --- 0.06926 0.08427 0.08497 0.08697 0.09547 Eigenvalues --- 0.10104 0.12466 0.15906 0.15991 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16006 0.16009 0.16013 Eigenvalues --- 0.16029 0.16084 0.16268 0.17415 0.19167 Eigenvalues --- 0.20482 0.20899 0.21823 0.22214 0.22615 Eigenvalues --- 0.23419 0.23777 0.26455 0.31078 0.31376 Eigenvalues --- 0.32444 0.32767 0.33107 0.33409 0.33905 Eigenvalues --- 0.34392 0.36783 0.38504 0.38986 0.51443 Eigenvalues --- 0.52311 0.57461 0.57536 0.57619 0.57656 Eigenvalues --- 0.57670 0.57719 0.57783 0.57838 0.57870 Eigenvalues --- 0.57926 0.57973 0.58007 0.58067 0.58226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-1.37681857D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85795 -0.56345 -0.77062 0.45503 0.08019 RFO-DIIS coefs: -0.05911 Iteration 1 RMS(Cart)= 0.00555072 RMS(Int)= 0.00003721 Iteration 2 RMS(Cart)= 0.00003856 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34097 0.00013 0.00563 -0.00213 0.00350 4.34447 R2 4.34156 -0.00025 -0.00012 -0.00057 -0.00069 4.34088 R3 3.20876 0.00003 -0.00029 0.00026 -0.00003 3.20873 R4 4.48855 0.00008 0.00021 -0.00008 0.00013 4.48868 R5 4.38072 0.00002 0.00065 -0.00110 -0.00045 4.38027 R6 4.43552 -0.00000 -0.00336 0.00104 -0.00231 4.43321 R7 4.44520 0.00002 -0.00478 0.00285 -0.00193 4.44327 R8 4.54265 0.00006 -0.00376 0.00172 -0.00204 4.54061 R9 3.94371 -0.00007 -0.00499 0.00206 -0.00293 3.94078 R10 3.85568 -0.00042 0.00269 -0.00201 0.00068 3.85636 R11 3.94187 0.00031 0.00179 -0.00008 0.00171 3.94358 R12 3.85696 -0.00075 -0.00305 0.00064 -0.00241 3.85456 R13 2.74597 -0.00004 -0.00111 0.00046 -0.00065 2.74532 R14 2.68349 -0.00000 0.00042 -0.00029 0.00013 2.68362 R15 2.84171 0.00004 -0.00004 0.00015 0.00011 2.84182 R16 2.72573 -0.00000 0.00043 -0.00004 0.00039 2.72613 R17 2.83692 0.00005 -0.00046 0.00041 -0.00005 2.83688 R18 2.71322 0.00001 0.00051 -0.00021 0.00030 2.71353 R19 2.83079 0.00004 -0.00012 0.00017 0.00005 2.83085 R20 2.73146 -0.00005 0.00001 -0.00006 -0.00005 2.73141 R21 2.83645 0.00005 -0.00018 0.00026 0.00008 2.83653 R22 2.82954 0.00009 -0.00016 0.00032 0.00016 2.82971 R23 2.07475 0.00002 -0.00025 0.00014 -0.00011 2.07465 R24 2.08328 -0.00005 -0.00040 0.00019 -0.00021 2.08307 R25 2.08539 -0.00002 -0.00008 -0.00000 -0.00009 2.08530 R26 2.07770 -0.00000 -0.00029 0.00014 -0.00015 2.07754 R27 2.08431 -0.00002 -0.00027 0.00008 -0.00018 2.08413 R28 2.07742 -0.00004 -0.00023 0.00004 -0.00019 2.07723 R29 2.08070 -0.00006 -0.00054 0.00012 -0.00042 2.08028 R30 2.07570 0.00000 -0.00030 0.00017 -0.00014 2.07557 R31 2.08286 -0.00001 -0.00012 0.00003 -0.00008 2.08278 R32 2.08096 0.00002 -0.00020 0.00010 -0.00010 2.08086 R33 2.07900 -0.00002 -0.00045 0.00017 -0.00028 2.07873 R34 2.08504 -0.00003 -0.00017 0.00000 -0.00017 2.08487 R35 2.07930 -0.00001 -0.00022 0.00010 -0.00012 2.07918 R36 2.07657 -0.00005 -0.00037 0.00011 -0.00026 2.07632 R37 2.08548 0.00001 -0.00004 0.00001 -0.00003 2.08545 A1 1.78507 0.00001 0.00006 -0.00024 -0.00017 1.78489 A2 1.85953 0.00001 -0.00349 0.00214 -0.00135 1.85818 A3 1.83143 0.00003 0.00096 -0.00064 0.00032 1.83175 A4 2.44435 0.00002 0.00082 -0.00040 0.00042 2.44477 A5 2.30262 0.00004 0.00139 -0.00021 0.00117 2.30379 A6 1.68255 0.00004 0.00067 0.00011 0.00078 1.68333 A7 1.44464 0.00005 0.00072 -0.00024 0.00048 1.44512 A8 1.87173 0.00001 0.00227 -0.00110 0.00117 1.87290 A9 1.52704 -0.00007 0.00013 -0.00018 -0.00006 1.52699 A10 1.52389 -0.00007 -0.00059 -0.00016 -0.00075 1.52314 A11 2.09605 -0.00007 -0.00073 0.00000 -0.00074 2.09531 A12 2.52941 -0.00009 0.00073 -0.00063 0.00009 2.52950 A13 2.06381 -0.00006 0.00052 -0.00028 0.00023 2.06404 A14 2.46350 -0.00001 0.00105 -0.00064 0.00041 2.46391 A15 1.87292 -0.00000 0.00229 -0.00120 0.00109 1.87401 A16 1.44631 0.00001 0.00010 -0.00025 -0.00014 1.44617 A17 1.66288 0.00003 -0.00218 0.00096 -0.00121 1.66167 A18 2.27743 0.00002 -0.00177 0.00073 -0.00104 2.27639 A19 1.03098 -0.00001 0.00024 -0.00006 0.00017 1.03115 A20 1.02798 -0.00002 0.00080 -0.00046 0.00034 1.02832 A21 1.04704 -0.00002 0.00088 -0.00034 0.00054 1.04757 A22 1.03156 -0.00002 0.00032 -0.00006 0.00027 1.03182 A23 1.02209 -0.00001 0.00072 -0.00029 0.00043 1.02252 A24 2.12857 0.00001 -0.00081 0.00040 -0.00039 2.12817 A25 1.80587 -0.00001 0.00026 0.00026 0.00054 1.80641 A26 1.82268 0.00005 0.00117 -0.00039 0.00079 1.82347 A27 2.13966 -0.00009 -0.00066 0.00039 -0.00025 2.13942 A28 2.15073 0.00001 -0.00089 0.00020 -0.00070 2.15004 A29 1.89167 -0.00001 0.00011 0.00001 0.00012 1.89179 A30 2.21324 0.00001 0.00156 -0.00018 0.00138 2.21462 A31 2.17805 -0.00001 -0.00161 0.00015 -0.00146 2.17659 A32 2.17737 -0.00000 0.00132 -0.00047 0.00085 2.17822 A33 1.86810 0.00002 -0.00003 -0.00007 -0.00011 1.86799 A34 2.19363 -0.00001 0.00025 -0.00001 0.00023 2.19386 A35 2.21223 -0.00001 -0.00020 0.00001 -0.00019 2.21204 A36 2.09850 -0.00002 -0.00046 -0.00007 -0.00053 2.09796 A37 1.89278 -0.00003 0.00029 -0.00011 0.00018 1.89296 A38 2.21248 -0.00001 -0.00046 -0.00029 -0.00076 2.21172 A39 2.17671 0.00004 0.00016 0.00040 0.00057 2.17728 A40 2.11858 -0.00004 -0.00089 -0.00008 -0.00097 2.11761 A41 1.87702 0.00001 -0.00068 0.00027 -0.00040 1.87662 A42 2.20539 0.00000 0.00084 -0.00004 0.00080 2.20619 A43 2.19988 -0.00001 -0.00014 -0.00019 -0.00033 2.19955 A44 2.21759 0.00001 0.00030 -0.00011 0.00019 2.21777 A45 1.89226 0.00001 0.00034 -0.00009 0.00025 1.89251 A46 2.18988 -0.00003 -0.00182 -0.00010 -0.00192 2.18795 A47 2.19878 0.00002 0.00143 0.00019 0.00162 2.20040 A48 1.94618 -0.00002 0.00006 -0.00007 -0.00001 1.94616 A49 1.94140 -0.00000 0.00015 -0.00012 0.00003 1.94143 A50 1.91575 -0.00002 -0.00009 -0.00014 -0.00023 1.91552 A51 1.88171 0.00002 0.00024 0.00005 0.00030 1.88200 A52 1.89295 0.00002 0.00019 0.00008 0.00027 1.89322 A53 1.88400 0.00001 -0.00056 0.00022 -0.00034 1.88366 A54 1.94011 0.00000 0.00002 0.00005 0.00007 1.94018 A55 1.92330 -0.00005 -0.00010 -0.00017 -0.00027 1.92302 A56 1.94545 -0.00002 0.00014 -0.00015 -0.00001 1.94544 A57 1.87991 0.00002 0.00002 0.00005 0.00008 1.87998 A58 1.88542 0.00002 0.00011 0.00009 0.00019 1.88561 A59 1.88747 0.00003 -0.00019 0.00015 -0.00004 1.88743 A60 1.93684 -0.00003 0.00003 -0.00015 -0.00012 1.93672 A61 1.94808 -0.00002 0.00011 -0.00029 -0.00017 1.94791 A62 1.91626 -0.00000 0.00026 0.00004 0.00030 1.91656 A63 1.88861 0.00001 -0.00006 -0.00012 -0.00019 1.88842 A64 1.88175 0.00003 -0.00011 0.00042 0.00032 1.88207 A65 1.89041 0.00001 -0.00025 0.00013 -0.00012 1.89029 A66 1.93701 -0.00004 -0.00026 -0.00011 -0.00038 1.93663 A67 1.93565 -0.00002 0.00028 -0.00019 0.00009 1.93574 A68 1.93506 0.00000 0.00040 -0.00012 0.00028 1.93533 A69 1.88792 0.00002 -0.00039 0.00015 -0.00023 1.88769 A70 1.88139 0.00002 -0.00018 0.00027 0.00009 1.88148 A71 1.88478 0.00001 0.00013 0.00002 0.00016 1.88494 A72 1.94438 -0.00003 0.00017 -0.00044 -0.00027 1.94410 A73 1.95448 -0.00001 0.00030 -0.00003 0.00027 1.95475 A74 1.89704 -0.00001 -0.00039 0.00013 -0.00026 1.89678 A75 1.88968 0.00002 0.00024 -0.00008 0.00016 1.88983 A76 1.88986 0.00002 -0.00065 0.00027 -0.00038 1.88949 A77 1.88653 0.00003 0.00031 0.00018 0.00049 1.88702 A78 1.76349 0.00023 0.00021 0.00034 0.00055 1.76405 D1 -0.23097 -0.00006 -0.00175 -0.00018 -0.00193 -0.23290 D2 1.73079 -0.00004 -0.00046 -0.00073 -0.00119 1.72960 D3 -1.81348 0.00000 -0.00211 0.00022 -0.00189 -1.81537 D4 -1.98792 0.00004 -0.00122 0.00055 -0.00067 -1.98860 D5 -2.88878 -0.00000 -0.00301 0.00083 -0.00219 -2.89097 D6 -2.85138 0.00001 -0.00307 0.00065 -0.00243 -2.85380 D7 -2.28048 -0.00000 -0.00240 0.00015 -0.00226 -2.28274 D8 0.19526 0.00003 -0.00064 0.00144 0.00081 0.19607 D9 -1.75740 0.00001 0.00238 -0.00042 0.00195 -1.75545 D10 2.02333 0.00005 0.00038 0.00075 0.00112 2.02446 D11 2.65310 0.00003 0.00006 0.00094 0.00099 2.65409 D12 2.92538 0.00001 0.00115 0.00052 0.00167 2.92705 D13 2.29951 0.00004 0.00165 0.00056 0.00221 2.30172 D14 1.73679 0.00008 0.00033 0.00099 0.00132 1.73811 D15 1.21157 -0.00005 -0.00312 0.00013 -0.00299 1.20859 D16 -0.56937 -0.00004 -0.00323 0.00043 -0.00280 -0.57216 D17 -2.57208 0.00004 -0.00776 0.00286 -0.00490 -2.57698 D18 -2.79793 -0.00001 -0.00207 0.00025 -0.00181 -2.79974 D19 2.75626 -0.00002 -0.00268 0.00053 -0.00214 2.75412 D20 2.43115 -0.00005 -0.00098 -0.00050 -0.00147 2.42968 D21 0.58127 0.00002 -0.00058 0.00019 -0.00039 0.58088 D22 -1.29022 0.00003 -0.00289 0.00145 -0.00144 -1.29166 D23 -2.79218 -0.00001 0.00080 -0.00031 0.00049 -2.79169 D24 2.77109 0.00001 0.00037 -0.00001 0.00035 2.77144 D25 -2.03824 -0.00003 0.00006 -0.00115 -0.00109 -2.03933 D26 1.65643 0.00002 -0.00171 0.00007 -0.00164 1.65480 D27 -0.19060 0.00000 -0.00438 0.00149 -0.00289 -0.19349 D28 2.80894 -0.00003 -0.00063 -0.00026 -0.00089 2.80805 D29 -2.76503 -0.00004 -0.00041 -0.00041 -0.00082 -2.76585 D30 -0.96187 0.00002 0.00088 -0.00049 0.00040 -0.96148 D31 -3.09382 0.00002 -0.00116 0.00044 -0.00072 -3.09454 D32 0.91163 0.00004 -0.00288 0.00183 -0.00105 0.91058 D33 -2.77004 0.00001 0.00018 0.00031 0.00050 -2.76954 D34 2.77847 0.00002 0.00095 -0.00008 0.00086 2.77934 D35 0.15570 0.00001 0.00166 -0.00020 0.00146 0.15716 D36 -1.59118 -0.00003 0.00124 0.00018 0.00141 -1.58976 D37 1.99897 0.00007 -0.00252 0.00249 -0.00002 1.99894 D38 -2.76837 0.00004 0.00227 0.00021 0.00247 -2.76590 D39 2.77566 0.00003 0.00212 0.00015 0.00227 2.77793 D40 0.85382 -0.00011 0.00180 -0.00058 0.00123 0.85505 D41 -1.45115 0.00005 -0.00105 0.00105 0.00000 -1.45114 D42 -0.78502 0.00006 0.00125 -0.00111 0.00014 -0.78488 D43 1.41779 0.00000 -0.00113 -0.00005 -0.00116 1.41663 D44 0.03456 0.00000 0.00006 0.00037 0.00043 0.03499 D45 3.03832 -0.00001 0.00014 -0.00022 -0.00009 3.03824 D46 -3.08529 0.00000 -0.00271 0.00097 -0.00175 -3.08703 D47 -0.08152 -0.00001 -0.00264 0.00038 -0.00226 -0.08379 D48 0.01046 -0.00001 -0.00028 -0.00054 -0.00082 0.00964 D49 -3.06221 0.00000 0.00046 -0.00061 -0.00015 -3.06236 D50 3.13085 -0.00001 0.00247 -0.00112 0.00135 3.13219 D51 0.05818 0.00000 0.00322 -0.00120 0.00201 0.06020 D52 1.29602 0.00003 0.01561 -0.00082 0.01479 1.31080 D53 -0.80520 0.00003 0.01516 -0.00076 0.01440 -0.79080 D54 -2.88907 0.00003 0.01582 -0.00086 0.01496 -2.87411 D55 -0.25034 0.00003 0.01485 -0.00023 0.01462 -0.23572 D56 -2.35156 0.00002 0.01440 -0.00017 0.01423 -2.33732 D57 1.84775 0.00002 0.01507 -0.00028 0.01479 1.86255 D58 2.91638 0.00003 0.01162 0.00046 0.01208 2.92846 D59 0.81517 0.00003 0.01117 0.00052 0.01169 0.82686 D60 -1.26871 0.00003 0.01183 0.00042 0.01225 -1.25646 D61 -0.06672 0.00001 0.00018 -0.00006 0.00011 -0.06661 D62 3.12616 -0.00000 0.00040 -0.00010 0.00030 3.12646 D63 -3.06858 0.00002 0.00005 0.00054 0.00060 -3.06799 D64 0.12429 0.00001 0.00028 0.00050 0.00078 0.12508 D65 -1.02751 -0.00002 0.00069 0.00053 0.00122 -1.02628 D66 -3.11035 -0.00001 0.00072 0.00055 0.00126 -3.10909 D67 1.07705 -0.00000 0.00093 0.00058 0.00151 1.07856 D68 0.63163 0.00001 0.00195 0.00052 0.00247 0.63410 D69 -1.45122 0.00002 0.00197 0.00053 0.00250 -1.44871 D70 2.73619 0.00003 0.00219 0.00056 0.00275 2.73894 D71 -2.67466 0.00000 0.00206 -0.00020 0.00186 -2.67280 D72 1.52568 0.00001 0.00208 -0.00018 0.00190 1.52758 D73 -0.57010 0.00002 0.00230 -0.00015 0.00215 -0.56796 D74 0.07337 -0.00001 -0.00038 -0.00025 -0.00063 0.07275 D75 -3.11158 0.00003 0.00017 0.00079 0.00095 -3.11062 D76 -3.11820 -0.00001 -0.00062 -0.00023 -0.00086 -3.11906 D77 -0.01996 0.00003 -0.00008 0.00080 0.00072 -0.01924 D78 0.75445 0.00004 0.01337 0.00311 0.01647 0.77092 D79 -1.35372 0.00006 0.01335 0.00357 0.01692 -1.33680 D80 2.83298 0.00006 0.01342 0.00356 0.01698 2.84997 D81 2.28788 0.00003 0.01447 0.00188 0.01635 2.30424 D82 0.17972 0.00005 0.01445 0.00234 0.01679 0.19651 D83 -1.91676 0.00005 0.01452 0.00234 0.01686 -1.89990 D84 -0.79451 0.00002 0.01473 0.00185 0.01659 -0.77793 D85 -2.90268 0.00004 0.01472 0.00231 0.01703 -2.88565 D86 1.28402 0.00004 0.01478 0.00231 0.01709 1.30112 D87 -0.05174 0.00001 0.00042 0.00048 0.00090 -0.05085 D88 3.02048 -0.00000 -0.00050 0.00055 0.00004 3.02052 D89 3.13303 -0.00003 -0.00016 -0.00055 -0.00071 3.13232 D90 -0.07793 -0.00004 -0.00107 -0.00049 -0.00156 -0.07950 D91 1.00446 0.00001 0.00051 0.00078 0.00129 1.00575 D92 -1.09455 0.00003 0.00099 0.00078 0.00177 -1.09278 D93 3.09487 0.00002 0.00037 0.00096 0.00133 3.09620 D94 2.57527 -0.00003 0.00057 0.00005 0.00062 2.57589 D95 0.47625 -0.00001 0.00104 0.00006 0.00110 0.47735 D96 -1.61751 -0.00002 0.00043 0.00023 0.00066 -1.61685 D97 -0.61746 0.00002 0.00120 0.00128 0.00248 -0.61497 D98 -2.71647 0.00003 0.00168 0.00129 0.00297 -2.71350 D99 1.47295 0.00002 0.00107 0.00146 0.00253 1.47548 D100 1.01693 -0.00001 -0.01044 0.00053 -0.00991 1.00702 D101 -1.10232 -0.00000 -0.01108 0.00098 -0.01010 -1.11243 D102 3.09788 -0.00002 -0.01139 0.00068 -0.01071 3.08717 D103 -0.60665 -0.00001 -0.01102 0.00149 -0.00953 -0.61618 D104 -2.72590 -0.00000 -0.01166 0.00194 -0.00972 -2.73563 D105 1.47429 -0.00002 -0.01197 0.00164 -0.01032 1.46397 D106 2.61578 0.00000 -0.01007 0.00141 -0.00865 2.60713 D107 0.49653 0.00001 -0.01070 0.00186 -0.00885 0.48768 D108 -1.58646 -0.00000 -0.01101 0.00156 -0.00945 -1.59591 Item Value Threshold Converged? Maximum Force 0.000752 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.030890 0.001800 NO RMS Displacement 0.005551 0.001200 NO Predicted change in Energy=-6.750042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.138418 -2.126151 10.807072 2 16 0 1.455401 0.149590 10.883819 3 16 0 3.356971 0.994424 11.021878 4 16 0 4.948479 -1.679044 10.528434 5 16 0 3.261916 -2.901194 10.398782 6 8 0 0.718968 -2.606995 12.380604 7 6 0 0.641045 -2.599286 8.533122 8 6 0 0.379960 -3.767339 9.356527 9 6 0 -0.721153 -3.433274 10.226618 10 6 0 -1.072012 -2.058067 10.008406 11 6 0 -0.249000 -1.565255 8.927215 12 6 0 1.653611 -2.482340 7.427446 13 6 0 1.011620 -5.118439 9.185743 14 6 0 -1.361553 -4.326724 11.244310 15 6 0 -2.138688 -1.285728 10.728668 16 6 0 -0.372651 -0.228629 8.263593 17 1 0 2.366509 -3.317067 7.444599 18 1 0 2.228684 -1.545565 7.510129 19 1 0 1.140490 -2.480767 6.450509 20 1 0 2.061077 -5.028992 8.870633 21 1 0 0.476604 -5.693453 8.411502 22 1 0 0.984993 -5.695998 10.120625 23 1 0 -1.473186 -3.808300 12.208993 24 1 0 -0.771525 -5.238030 11.410885 25 1 0 -2.366484 -4.622741 10.901901 26 1 0 -1.858998 -0.225207 10.826587 27 1 0 -2.303438 -1.691366 11.737801 28 1 0 -3.095708 -1.333039 10.181797 29 1 0 0.601860 0.130943 7.900830 30 1 0 -0.789689 0.529871 8.940339 31 1 0 -1.049751 -0.325329 7.397537 32 16 0 4.411640 0.035033 9.561844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.298993 0.000000 3 S 3.834855 2.085371 0.000000 4 S 3.846311 3.958762 3.150208 0.000000 5 S 2.297093 3.578553 3.946279 2.086853 0.000000 6 O 1.697985 3.222027 4.666414 4.709606 3.237400 7 C 2.375307 3.707462 5.146350 4.835505 3.231223 8 C 2.317937 4.339531 5.857505 5.158072 3.184678 9 C 2.345954 4.243373 6.071906 5.942486 4.022137 10 C 2.351277 3.468129 5.473639 6.054783 4.432402 11 C 2.402789 3.110302 4.893117 5.439728 4.034448 12 C 3.437174 4.348892 5.282922 4.595386 3.404545 13 C 3.405668 5.552705 6.799938 5.397325 3.384002 14 C 3.359099 5.301185 7.115374 6.880348 4.911569 15 C 3.384062 3.873201 5.957124 7.100896 5.646687 16 C 3.514712 3.217205 4.797299 5.962184 4.991164 17 H 3.772626 4.967501 5.689191 4.342779 3.114788 18 H 3.520737 3.853998 4.478499 4.065128 3.354045 19 H 4.370971 5.164512 6.155254 5.636755 4.501785 20 H 3.609374 5.589049 6.526004 4.723086 2.881801 21 H 4.347688 6.419622 7.735520 6.371385 4.416328 22 H 3.638482 5.913937 7.155437 5.657866 3.615615 23 H 3.408149 5.098784 6.914175 6.971068 5.149843 24 H 3.700846 5.853499 7.485940 6.794376 4.770094 25 H 4.304218 6.114105 8.020279 7.893891 5.907261 26 H 3.549432 3.336014 5.360221 6.967372 5.793762 27 H 3.591889 4.271683 6.306048 7.352076 5.850626 28 H 4.352909 4.837729 6.910853 8.059083 6.551761 29 H 3.718684 3.102758 4.251726 5.391980 4.744419 30 H 3.775810 2.993687 4.662982 6.350427 5.505885 31 H 4.433505 4.319201 5.856346 6.900277 5.850899 32 S 4.115251 3.240385 2.040700 2.039743 3.262478 6 7 8 9 10 6 O 0.000000 7 C 3.848280 0.000000 8 C 3.256742 1.452759 0.000000 9 C 2.719622 2.327885 1.442604 0.000000 10 C 3.022625 2.324639 2.335547 1.435936 0.000000 11 C 3.734713 1.420109 2.330037 2.323977 1.445401 12 C 5.042111 1.503824 2.644762 3.791984 3.777616 13 C 4.074327 2.628568 1.501211 2.631673 3.792647 14 C 2.928685 3.787476 2.628593 1.498019 2.599634 15 C 3.555395 3.777932 3.792723 2.621719 1.501027 16 C 4.878323 2.592343 3.779338 3.774211 2.623036 17 H 5.251927 2.162710 2.793670 4.157738 4.470079 18 H 5.208398 2.162740 3.429759 4.432189 4.171168 19 H 5.946397 2.144940 3.267815 4.316477 4.210994 20 H 4.470708 2.834409 2.157317 3.482214 4.465106 21 H 5.033760 3.100919 2.147633 3.136507 4.261965 22 H 3.836693 3.496868 2.160934 2.835858 4.180718 23 H 2.505618 4.409502 3.401821 2.153139 2.840218 24 H 3.175574 4.152089 2.776551 2.159206 3.488468 25 H 3.971122 4.330209 3.265402 2.139615 3.008579 26 H 3.838462 4.140827 4.440800 3.456349 2.155955 27 H 3.222811 4.445702 4.144967 2.796703 2.154458 28 H 4.583609 4.276077 4.322864 3.170411 2.156635 29 H 5.251514 2.802763 4.167121 4.456826 3.469220 30 H 4.894017 3.464744 4.472952 4.167221 2.813876 31 H 5.758934 3.052740 4.210599 4.215566 3.133610 32 S 5.344301 4.713311 5.545686 6.230300 5.886504 11 12 13 14 15 11 C 0.000000 12 C 2.590421 0.000000 13 C 3.779036 3.233076 0.000000 14 C 3.772586 5.202059 3.239824 0.000000 15 C 2.625697 5.168315 5.195645 3.180799 0.000000 16 C 1.497416 3.143898 5.164960 5.163040 3.211376 17 H 3.479638 1.097855 2.848200 5.418085 5.933653 18 H 2.854372 1.102313 4.129692 5.879520 5.431431 19 H 2.983775 1.103495 3.802028 5.713869 5.521210 20 H 4.163788 2.955377 1.099389 4.223969 5.924723 21 H 4.223088 3.558786 1.102874 3.643016 5.624681 22 H 4.473254 4.245923 1.099221 2.940044 5.438527 23 H 4.159320 5.865000 4.126834 1.100835 2.999604 24 H 4.464407 5.416909 2.853974 1.098344 4.237363 25 H 4.210860 5.728379 3.821322 1.102160 3.349262 26 H 2.827620 5.383979 5.905636 4.152635 1.101145 27 H 3.483678 5.904493 5.408091 2.841794 1.100015 28 H 3.119559 5.609223 5.673757 3.619168 1.103265 29 H 2.157433 2.856487 5.419863 5.908015 4.185000 30 H 2.163810 4.163169 5.933662 5.405721 2.883456 31 H 2.125684 3.458578 5.515508 5.559320 3.633811 32 S 4.968425 4.301110 6.185456 7.428685 6.783265 16 17 18 19 20 16 C 0.000000 17 H 4.208586 0.000000 18 H 3.011474 1.778064 0.000000 19 H 3.263280 1.786263 1.783695 0.000000 20 H 5.416181 2.248899 3.743438 3.632895 0.000000 21 H 5.532397 3.186511 4.592084 3.821987 1.778445 22 H 5.931601 3.837839 5.058414 4.881765 1.779139 23 H 5.439798 6.138730 6.395556 6.461716 5.012559 24 H 5.929473 5.410063 6.152354 5.988625 3.810540 25 H 5.499478 6.004910 6.487581 6.058201 4.888189 26 H 2.962799 6.233165 5.426913 5.764940 6.501468 27 H 4.235287 6.548503 6.199564 6.359186 6.197531 28 H 3.509169 6.423740 5.960884 5.760657 6.478553 29 H 1.100256 3.900116 2.368518 3.035553 5.449289 30 H 1.098739 5.195936 3.932367 4.357613 6.247614 31 H 1.103570 4.541315 3.499970 3.215577 5.828525 32 S 4.964315 4.461150 3.387199 5.168179 5.625590 21 22 23 24 25 21 H 0.000000 22 H 1.783134 0.000000 23 H 4.666520 3.737288 0.000000 24 H 3.280477 2.227075 1.781413 0.000000 25 H 3.928315 3.604812 1.780389 1.783687 0.000000 26 H 6.417895 6.206143 3.859851 5.162596 4.427360 27 H 5.899966 5.428270 2.322231 3.877172 3.048880 28 H 5.908347 5.974217 3.587342 4.707594 3.445643 29 H 5.848082 6.247201 6.195460 6.559920 6.357280 30 H 6.372827 6.580579 5.474577 6.274760 5.734407 31 H 5.672269 6.356058 5.954871 6.349725 5.699307 32 S 7.044384 6.700661 7.510644 7.621637 8.332681 26 27 28 29 30 26 H 0.000000 27 H 1.782542 0.000000 28 H 1.781151 1.782480 0.000000 29 H 3.839625 5.146252 4.584547 0.000000 30 H 2.295974 3.879577 3.213935 1.782171 0.000000 31 H 3.524669 4.719711 3.599101 1.785863 1.783041 32 S 6.402203 7.266878 7.656125 4.157233 5.261650 31 32 31 H 0.000000 32 S 5.885650 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.435192 0.014486 -0.520543 2 16 0 0.978019 -1.789437 -0.335981 3 16 0 3.049481 -1.585480 -0.463341 4 16 0 3.082525 1.563355 -0.376395 5 16 0 1.008846 1.788914 -0.313672 6 8 0 -1.009699 0.014302 -2.118384 7 6 0 -1.144299 0.467258 1.700774 8 6 0 -1.938934 1.232422 0.755476 9 6 0 -2.709472 0.285206 -0.012742 10 6 0 -2.330076 -1.040567 0.387632 11 6 0 -1.391032 -0.913569 1.479076 12 6 0 -0.229395 1.014119 2.761613 13 6 0 -2.070292 2.727657 0.729947 14 6 0 -3.691768 0.600917 -1.098782 15 6 0 -2.854530 -2.327113 -0.180548 16 6 0 -0.842377 -2.035483 2.305237 17 1 0 -0.028880 2.082586 2.608448 18 1 0 0.738281 0.486212 2.765188 19 1 0 -0.690980 0.883933 3.755439 20 1 0 -1.122600 3.214064 1.001874 21 1 0 -2.835246 3.054817 1.453924 22 1 0 -2.364738 3.088645 -0.265682 23 1 0 -3.511564 -0.024208 -1.986804 24 1 0 -3.633170 1.654555 -1.403368 25 1 0 -4.716264 0.398996 -0.746086 26 1 0 -2.080526 -3.110131 -0.162615 27 1 0 -3.181301 -2.191930 -1.222172 28 1 0 -3.717017 -2.692004 0.402689 29 1 0 0.174530 -1.811869 2.660852 30 1 0 -0.811979 -2.981206 1.746747 31 1 0 -1.493029 -2.177359 3.185231 32 16 0 3.456412 -0.048668 0.816141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4312009 0.2277564 0.2056128 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2278.6427988972 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39829 LenP2D= 82967. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.41D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000386 0.000047 -0.000146 Ang= 0.05 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20956347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2607 2019. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1626 1216. Error on total polarization charges = 0.01952 SCF Done: E(RMN15L) = -2534.03264412 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39829 LenP2D= 82967. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000281216 0.000397653 0.000358397 2 16 -0.000148899 -0.000255066 -0.000118098 3 16 0.000371202 -0.000024787 -0.000319954 4 16 0.000048230 0.000472481 -0.000222390 5 16 -0.000357892 -0.000069229 -0.000087764 6 8 0.000097369 -0.000188216 0.000031563 7 6 -0.000006232 0.000040013 -0.000001647 8 6 -0.000053535 0.000028741 0.000038064 9 6 -0.000106243 0.000155400 0.000034147 10 6 -0.000077690 -0.000166072 -0.000273528 11 6 -0.000024448 -0.000109280 -0.000026333 12 6 -0.000020561 0.000017060 -0.000063738 13 6 0.000029727 -0.000067538 0.000041562 14 6 -0.000033645 -0.000022540 0.000007770 15 6 -0.000016671 0.000058345 0.000016214 16 6 -0.000042512 0.000045992 -0.000069908 17 1 0.000024673 -0.000081508 -0.000002249 18 1 0.000034907 0.000020952 0.000016121 19 1 -0.000028196 -0.000001008 -0.000002640 20 1 0.000052485 0.000015237 -0.000012410 21 1 -0.000028895 0.000002841 -0.000020344 22 1 -0.000016755 0.000008214 0.000030750 23 1 -0.000020171 0.000043319 0.000010883 24 1 0.000099085 -0.000008604 0.000073517 25 1 0.000016178 -0.000067207 -0.000044410 26 1 0.000036102 0.000051826 -0.000020279 27 1 0.000006793 -0.000010811 0.000060108 28 1 -0.000010239 -0.000026163 -0.000001647 29 1 0.000041596 -0.000018460 -0.000019309 30 1 0.000010659 0.000021222 0.000025888 31 1 -0.000034791 -0.000018938 -0.000016582 32 16 -0.000122845 -0.000243869 0.000578246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578246 RMS 0.000137845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000465157 RMS 0.000059559 Search for a local minimum. Step number 14 out of a maximum of 192 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 9 10 11 12 13 14 DE= -1.21D-05 DEPred=-6.75D-06 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-02 DXNew= 4.0363D+00 2.2039D-01 Trust test= 1.79D+00 RLast= 7.35D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00106 0.00374 0.00620 0.00767 0.00848 Eigenvalues --- 0.00901 0.01052 0.01982 0.01990 0.02397 Eigenvalues --- 0.02890 0.03030 0.04006 0.04223 0.04243 Eigenvalues --- 0.04394 0.04798 0.04967 0.05195 0.05732 Eigenvalues --- 0.05761 0.05792 0.05800 0.05813 0.05820 Eigenvalues --- 0.05945 0.05961 0.05961 0.06064 0.06446 Eigenvalues --- 0.07217 0.08440 0.08653 0.09417 0.09655 Eigenvalues --- 0.10010 0.12435 0.15912 0.15983 0.15991 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16014 Eigenvalues --- 0.16022 0.16065 0.16243 0.17586 0.19216 Eigenvalues --- 0.20453 0.21256 0.21512 0.22369 0.22448 Eigenvalues --- 0.23334 0.23681 0.24798 0.31151 0.31380 Eigenvalues --- 0.32395 0.32723 0.33089 0.33300 0.33542 Eigenvalues --- 0.34326 0.36816 0.38096 0.38854 0.50396 Eigenvalues --- 0.51908 0.57464 0.57545 0.57629 0.57661 Eigenvalues --- 0.57690 0.57716 0.57781 0.57848 0.57869 Eigenvalues --- 0.57914 0.57964 0.58019 0.58074 0.58209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-1.16131459D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.42483 -1.56739 -0.13273 0.50230 -0.23352 RFO-DIIS coefs: -0.08674 0.09325 Iteration 1 RMS(Cart)= 0.00593209 RMS(Int)= 0.00005056 Iteration 2 RMS(Cart)= 0.00005231 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34447 -0.00017 0.00450 -0.00235 0.00215 4.34662 R2 4.34088 -0.00020 -0.00145 0.00015 -0.00131 4.33957 R3 3.20873 0.00006 -0.00025 0.00025 0.00001 3.20873 R4 4.48868 0.00007 0.00066 -0.00010 0.00056 4.48924 R5 4.38027 0.00000 0.00006 -0.00062 -0.00055 4.37971 R6 4.43321 0.00004 -0.00278 0.00096 -0.00182 4.43139 R7 4.44327 0.00008 -0.00194 0.00194 -0.00000 4.44327 R8 4.54061 0.00010 -0.00186 0.00142 -0.00044 4.54017 R9 3.94078 0.00019 -0.00375 0.00231 -0.00144 3.93934 R10 3.85636 -0.00040 0.00074 -0.00121 -0.00047 3.85589 R11 3.94358 0.00017 0.00317 -0.00125 0.00191 3.94550 R12 3.85456 -0.00047 -0.00492 0.00216 -0.00276 3.85180 R13 2.74532 0.00002 -0.00081 0.00035 -0.00046 2.74486 R14 2.68362 -0.00005 0.00019 -0.00020 -0.00001 2.68361 R15 2.84182 0.00005 0.00000 0.00018 0.00018 2.84200 R16 2.72613 -0.00001 0.00043 -0.00010 0.00032 2.72645 R17 2.83688 0.00004 0.00006 -0.00004 0.00002 2.83690 R18 2.71353 -0.00004 0.00040 -0.00020 0.00020 2.71373 R19 2.83085 0.00003 0.00012 -0.00004 0.00008 2.83093 R20 2.73141 -0.00004 -0.00008 0.00002 -0.00005 2.73136 R21 2.83653 0.00005 0.00021 -0.00003 0.00018 2.83671 R22 2.82971 0.00007 0.00019 0.00003 0.00021 2.82992 R23 2.07465 0.00007 -0.00014 0.00015 0.00001 2.07466 R24 2.08307 0.00005 -0.00039 0.00031 -0.00009 2.08298 R25 2.08530 0.00001 -0.00015 0.00009 -0.00006 2.08525 R26 2.07754 0.00006 -0.00024 0.00018 -0.00006 2.07748 R27 2.08413 0.00003 -0.00024 0.00015 -0.00009 2.08404 R28 2.07723 0.00001 -0.00030 0.00016 -0.00014 2.07709 R29 2.08028 0.00002 -0.00053 0.00021 -0.00033 2.07995 R30 2.07557 0.00007 -0.00021 0.00022 0.00001 2.07558 R31 2.08278 0.00003 -0.00013 0.00009 -0.00004 2.08274 R32 2.08086 0.00006 -0.00013 0.00011 -0.00002 2.08084 R33 2.07873 0.00006 -0.00037 0.00023 -0.00014 2.07859 R34 2.08487 0.00001 -0.00021 0.00009 -0.00012 2.08475 R35 2.07918 0.00004 -0.00021 0.00018 -0.00003 2.07915 R36 2.07632 0.00003 -0.00038 0.00023 -0.00014 2.07617 R37 2.08545 0.00003 -0.00006 0.00005 -0.00001 2.08544 A1 1.78489 0.00001 0.00020 -0.00015 0.00004 1.78493 A2 1.85818 0.00009 -0.00198 0.00187 -0.00011 1.85807 A3 1.83175 -0.00003 0.00088 -0.00076 0.00011 1.83187 A4 2.44477 -0.00003 0.00088 -0.00067 0.00021 2.44497 A5 2.30379 -0.00000 0.00161 -0.00068 0.00093 2.30472 A6 1.68333 0.00001 0.00118 -0.00043 0.00075 1.68408 A7 1.44512 0.00000 0.00107 -0.00060 0.00046 1.44558 A8 1.87290 -0.00004 0.00136 -0.00106 0.00029 1.87319 A9 1.52699 -0.00004 -0.00070 0.00030 -0.00040 1.52659 A10 1.52314 -0.00004 -0.00148 0.00046 -0.00102 1.52212 A11 2.09531 -0.00004 -0.00147 0.00051 -0.00095 2.09437 A12 2.52950 -0.00008 -0.00065 0.00006 -0.00059 2.52892 A13 2.06404 -0.00005 -0.00031 0.00013 -0.00018 2.06386 A14 2.46391 -0.00002 0.00066 -0.00061 0.00005 2.46396 A15 1.87401 -0.00004 0.00142 -0.00106 0.00036 1.87437 A16 1.44617 -0.00000 0.00011 -0.00028 -0.00017 1.44600 A17 1.66167 0.00006 -0.00097 0.00067 -0.00030 1.66137 A18 2.27639 0.00004 -0.00083 0.00053 -0.00030 2.27609 A19 1.03115 -0.00001 0.00017 -0.00006 0.00011 1.03126 A20 1.02832 -0.00004 0.00031 -0.00030 0.00001 1.02832 A21 1.04757 -0.00003 0.00049 -0.00027 0.00022 1.04779 A22 1.03182 -0.00002 0.00014 -0.00009 0.00005 1.03187 A23 1.02252 -0.00002 0.00045 -0.00026 0.00020 1.02272 A24 2.12817 0.00001 -0.00052 0.00032 -0.00019 2.12798 A25 1.80641 -0.00006 0.00097 -0.00049 0.00048 1.80689 A26 1.82347 -0.00003 0.00082 -0.00059 0.00023 1.82370 A27 2.13942 -0.00002 -0.00095 0.00056 -0.00040 2.13902 A28 2.15004 -0.00000 -0.00054 0.00020 -0.00034 2.14970 A29 1.89179 -0.00001 0.00007 -0.00002 0.00006 1.89185 A30 2.21462 0.00002 0.00141 -0.00033 0.00108 2.21570 A31 2.17659 -0.00001 -0.00145 0.00034 -0.00111 2.17548 A32 2.17822 -0.00003 0.00113 -0.00039 0.00074 2.17896 A33 1.86799 0.00001 -0.00002 -0.00002 -0.00004 1.86795 A34 2.19386 -0.00001 0.00032 -0.00021 0.00011 2.19397 A35 2.21204 0.00000 -0.00037 0.00019 -0.00018 2.21186 A36 2.09796 -0.00003 -0.00052 -0.00035 -0.00087 2.09709 A37 1.89296 -0.00003 0.00016 -0.00008 0.00008 1.89304 A38 2.21172 -0.00002 -0.00083 -0.00018 -0.00101 2.21071 A39 2.17728 0.00005 0.00069 0.00024 0.00092 2.17820 A40 2.11761 -0.00003 -0.00154 0.00031 -0.00123 2.11638 A41 1.87662 0.00003 -0.00046 0.00020 -0.00026 1.87636 A42 2.20619 -0.00001 0.00094 -0.00006 0.00087 2.20706 A43 2.19955 -0.00002 -0.00038 -0.00013 -0.00052 2.19903 A44 2.21777 0.00000 0.00037 -0.00030 0.00009 2.21786 A45 1.89251 -0.00000 0.00032 -0.00009 0.00023 1.89274 A46 2.18795 -0.00001 -0.00172 0.00008 -0.00163 2.18632 A47 2.20040 0.00001 0.00132 0.00005 0.00136 2.20177 A48 1.94616 -0.00001 -0.00007 0.00000 -0.00006 1.94610 A49 1.94143 0.00000 0.00004 0.00006 0.00010 1.94153 A50 1.91552 -0.00002 -0.00032 -0.00000 -0.00032 1.91519 A51 1.88200 0.00001 0.00041 -0.00012 0.00029 1.88229 A52 1.89322 0.00001 0.00023 -0.00001 0.00023 1.89344 A53 1.88366 0.00002 -0.00029 0.00007 -0.00022 1.88344 A54 1.94018 -0.00001 0.00023 -0.00016 0.00007 1.94025 A55 1.92302 -0.00004 -0.00038 -0.00002 -0.00040 1.92263 A56 1.94544 -0.00002 -0.00007 -0.00001 -0.00008 1.94536 A57 1.87998 0.00002 0.00001 0.00007 0.00007 1.88006 A58 1.88561 0.00002 0.00027 0.00003 0.00030 1.88592 A59 1.88743 0.00003 -0.00006 0.00010 0.00005 1.88748 A60 1.93672 -0.00002 -0.00006 -0.00004 -0.00009 1.93662 A61 1.94791 -0.00003 -0.00020 -0.00019 -0.00039 1.94752 A62 1.91656 -0.00000 0.00029 0.00010 0.00039 1.91695 A63 1.88842 0.00001 -0.00023 -0.00013 -0.00035 1.88807 A64 1.88207 0.00003 0.00036 0.00018 0.00054 1.88261 A65 1.89029 0.00001 -0.00016 0.00008 -0.00007 1.89021 A66 1.93663 -0.00004 -0.00046 -0.00005 -0.00052 1.93611 A67 1.93574 0.00000 0.00006 0.00010 0.00017 1.93590 A68 1.93533 -0.00001 0.00048 -0.00022 0.00027 1.93560 A69 1.88769 0.00002 -0.00026 0.00011 -0.00015 1.88754 A70 1.88148 0.00003 0.00003 0.00012 0.00015 1.88163 A71 1.88494 0.00001 0.00015 -0.00007 0.00009 1.88502 A72 1.94410 -0.00004 -0.00029 -0.00012 -0.00041 1.94370 A73 1.95475 -0.00000 0.00025 -0.00001 0.00024 1.95498 A74 1.89678 -0.00000 -0.00025 0.00007 -0.00018 1.89661 A75 1.88983 0.00001 0.00020 -0.00010 0.00010 1.88994 A76 1.88949 0.00002 -0.00035 0.00016 -0.00019 1.88929 A77 1.88702 0.00001 0.00044 0.00000 0.00045 1.88746 A78 1.76405 0.00019 0.00095 0.00008 0.00103 1.76507 D1 -0.23290 -0.00006 -0.00134 -0.00018 -0.00153 -0.23443 D2 1.72960 -0.00006 -0.00048 -0.00075 -0.00123 1.72837 D3 -1.81537 -0.00001 -0.00085 -0.00029 -0.00114 -1.81651 D4 -1.98860 0.00001 0.00041 -0.00043 -0.00002 -1.98862 D5 -2.89097 0.00003 -0.00157 0.00034 -0.00122 -2.89219 D6 -2.85380 0.00003 -0.00144 0.00011 -0.00133 -2.85513 D7 -2.28274 -0.00000 -0.00122 -0.00021 -0.00143 -2.28417 D8 0.19607 0.00006 0.00111 0.00067 0.00177 0.19784 D9 -1.75545 -0.00003 0.00272 -0.00095 0.00178 -1.75367 D10 2.02446 0.00002 0.00185 -0.00005 0.00181 2.02626 D11 2.65409 0.00002 0.00163 0.00007 0.00171 2.65579 D12 2.92705 -0.00000 0.00229 -0.00016 0.00213 2.92918 D13 2.30172 0.00002 0.00315 -0.00042 0.00274 2.30446 D14 1.73811 0.00006 0.00236 -0.00008 0.00229 1.74039 D15 1.20859 -0.00002 -0.00317 0.00081 -0.00236 1.20623 D16 -0.57216 -0.00003 -0.00320 0.00090 -0.00230 -0.57446 D17 -2.57698 0.00010 -0.00488 0.00260 -0.00228 -2.57926 D18 -2.79974 -0.00001 -0.00179 0.00045 -0.00135 -2.80109 D19 2.75412 0.00000 -0.00220 0.00067 -0.00153 2.75259 D20 2.42968 -0.00003 -0.00135 0.00001 -0.00135 2.42833 D21 0.58088 0.00001 -0.00011 -0.00011 -0.00022 0.58066 D22 -1.29166 0.00006 -0.00113 0.00091 -0.00022 -1.29188 D23 -2.79169 -0.00002 0.00072 -0.00044 0.00028 -2.79142 D24 2.77144 -0.00001 0.00057 -0.00026 0.00031 2.77175 D25 -2.03933 -0.00007 -0.00067 -0.00089 -0.00156 -2.04089 D26 1.65480 0.00001 -0.00148 -0.00007 -0.00155 1.65325 D27 -0.19349 0.00005 -0.00305 0.00130 -0.00176 -0.19524 D28 2.80805 -0.00002 -0.00102 -0.00015 -0.00117 2.80688 D29 -2.76585 -0.00004 -0.00099 -0.00025 -0.00125 -2.76710 D30 -0.96148 -0.00002 0.00090 -0.00044 0.00046 -0.96102 D31 -3.09454 0.00001 -0.00088 0.00056 -0.00033 -3.09486 D32 0.91058 0.00008 -0.00110 0.00150 0.00040 0.91098 D33 -2.76954 0.00002 0.00058 0.00019 0.00077 -2.76877 D34 2.77934 0.00001 0.00106 -0.00010 0.00097 2.78031 D35 0.15716 -0.00002 0.00120 -0.00006 0.00115 0.15831 D36 -1.58976 -0.00004 0.00042 0.00044 0.00086 -1.58891 D37 1.99894 0.00010 -0.00059 0.00195 0.00135 2.00030 D38 -2.76590 -0.00000 0.00214 -0.00003 0.00212 -2.76378 D39 2.77793 -0.00001 0.00191 -0.00004 0.00186 2.77979 D40 0.85505 -0.00008 -0.00022 0.00016 -0.00007 0.85498 D41 -1.45114 0.00002 0.00043 0.00020 0.00061 -1.45053 D42 -0.78488 0.00004 -0.00076 -0.00024 -0.00100 -0.78589 D43 1.41663 0.00003 -0.00060 0.00021 -0.00041 1.41622 D44 0.03499 -0.00000 0.00010 0.00011 0.00021 0.03520 D45 3.03824 -0.00000 -0.00042 -0.00018 -0.00059 3.03764 D46 -3.08703 0.00001 -0.00193 0.00083 -0.00110 -3.08813 D47 -0.08379 0.00000 -0.00245 0.00054 -0.00191 -0.08569 D48 0.00964 -0.00001 -0.00077 -0.00008 -0.00085 0.00879 D49 -3.06236 -0.00001 0.00024 -0.00061 -0.00038 -3.06274 D50 3.13219 -0.00002 0.00124 -0.00079 0.00045 3.13264 D51 0.06020 -0.00002 0.00225 -0.00132 0.00092 0.06112 D52 1.31080 0.00000 0.01561 -0.00185 0.01376 1.32457 D53 -0.79080 -0.00000 0.01510 -0.00173 0.01337 -0.77742 D54 -2.87411 -0.00001 0.01564 -0.00186 0.01379 -2.86032 D55 -0.23572 0.00002 0.01524 -0.00144 0.01379 -0.22193 D56 -2.33732 0.00002 0.01474 -0.00133 0.01340 -2.32392 D57 1.86255 0.00001 0.01528 -0.00146 0.01382 1.87637 D58 2.92846 0.00003 0.01287 -0.00061 0.01226 2.94072 D59 0.82686 0.00003 0.01237 -0.00050 0.01187 0.83873 D60 -1.25646 0.00002 0.01291 -0.00062 0.01229 -1.24417 D61 -0.06661 0.00001 0.00060 -0.00009 0.00051 -0.06610 D62 3.12646 0.00001 0.00019 0.00038 0.00057 3.12702 D63 -3.06799 0.00002 0.00106 0.00024 0.00130 -3.06669 D64 0.12508 0.00002 0.00065 0.00071 0.00135 0.12643 D65 -1.02628 -0.00000 0.00105 0.00012 0.00116 -1.02512 D66 -3.10909 0.00000 0.00114 0.00015 0.00129 -3.10780 D67 1.07856 0.00001 0.00151 0.00004 0.00155 1.08011 D68 0.63410 -0.00000 0.00268 -0.00020 0.00248 0.63658 D69 -1.44871 0.00001 0.00277 -0.00017 0.00261 -1.44611 D70 2.73894 0.00001 0.00314 -0.00027 0.00287 2.74180 D71 -2.67280 -0.00000 0.00210 -0.00056 0.00154 -2.67125 D72 1.52758 0.00000 0.00219 -0.00053 0.00166 1.52924 D73 -0.56796 0.00001 0.00256 -0.00064 0.00192 -0.56603 D74 0.07275 -0.00002 -0.00109 0.00005 -0.00104 0.07170 D75 -3.11062 0.00002 0.00130 0.00008 0.00138 -3.10924 D76 -3.11906 -0.00002 -0.00075 -0.00042 -0.00117 -3.12022 D77 -0.01924 0.00002 0.00164 -0.00038 0.00126 -0.01798 D78 0.77092 0.00006 0.01841 0.00223 0.02064 0.79156 D79 -1.33680 0.00008 0.01888 0.00254 0.02142 -1.31539 D80 2.84997 0.00008 0.01901 0.00249 0.02150 2.87147 D81 2.30424 0.00001 0.01873 0.00115 0.01988 2.32411 D82 0.19651 0.00004 0.01919 0.00146 0.02065 0.21717 D83 -1.89990 0.00004 0.01933 0.00141 0.02074 -1.87916 D84 -0.77793 0.00001 0.01828 0.00170 0.01998 -0.75795 D85 -2.88565 0.00004 0.01874 0.00201 0.02075 -2.86490 D86 1.30112 0.00004 0.01888 0.00196 0.02084 1.32196 D87 -0.05085 0.00002 0.00115 0.00002 0.00117 -0.04968 D88 3.02052 0.00001 -0.00001 0.00055 0.00054 3.02106 D89 3.13232 -0.00002 -0.00127 -0.00002 -0.00129 3.13104 D90 -0.07950 -0.00002 -0.00242 0.00051 -0.00191 -0.08141 D91 1.00575 0.00002 0.00191 0.00073 0.00264 1.00839 D92 -1.09278 0.00002 0.00251 0.00055 0.00306 -1.08972 D93 3.09620 0.00002 0.00196 0.00071 0.00267 3.09887 D94 2.57589 -0.00002 0.00064 0.00062 0.00126 2.57714 D95 0.47735 -0.00001 0.00124 0.00044 0.00168 0.47903 D96 -1.61685 -0.00002 0.00069 0.00060 0.00128 -1.61557 D97 -0.61497 0.00002 0.00347 0.00067 0.00414 -0.61084 D98 -2.71350 0.00003 0.00406 0.00049 0.00456 -2.70895 D99 1.47548 0.00002 0.00351 0.00065 0.00416 1.47964 D100 1.00702 -0.00000 -0.00624 0.00006 -0.00618 1.00084 D101 -1.11243 0.00001 -0.00647 0.00028 -0.00620 -1.11862 D102 3.08717 0.00000 -0.00701 0.00023 -0.00678 3.08039 D103 -0.61618 0.00001 -0.00640 0.00092 -0.00548 -0.62166 D104 -2.73563 0.00002 -0.00663 0.00114 -0.00549 -2.74112 D105 1.46397 0.00001 -0.00717 0.00109 -0.00608 1.45789 D106 2.60713 0.00001 -0.00516 0.00031 -0.00485 2.60228 D107 0.48768 0.00003 -0.00539 0.00053 -0.00486 0.48282 D108 -1.59591 0.00001 -0.00593 0.00048 -0.00545 -1.60136 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000060 0.000300 YES Maximum Displacement 0.036757 0.001800 NO RMS Displacement 0.005932 0.001200 NO Predicted change in Energy=-5.756729D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.137453 -2.126054 10.806728 2 16 0 1.456240 0.150597 10.883092 3 16 0 3.357763 0.993353 11.022985 4 16 0 4.947752 -1.681121 10.530025 5 16 0 3.259579 -2.902513 10.397884 6 8 0 0.717783 -2.606138 12.380438 7 6 0 0.639681 -2.599578 8.532636 8 6 0 0.379554 -3.767284 9.356408 9 6 0 -0.721185 -3.433215 10.227255 10 6 0 -1.073123 -2.058269 10.008440 11 6 0 -0.250166 -1.565563 8.927196 12 6 0 1.651959 -2.480685 7.426772 13 6 0 1.010682 -5.118578 9.185081 14 6 0 -1.359269 -4.327445 11.245778 15 6 0 -2.138356 -1.284573 10.729577 16 6 0 -0.372512 -0.229500 8.261947 17 1 0 2.357708 -3.321604 7.435108 18 1 0 2.234852 -1.549543 7.517342 19 1 0 1.137405 -2.465413 6.450741 20 1 0 2.060453 -5.029490 8.871023 21 1 0 0.475912 -5.692262 8.409755 22 1 0 0.982512 -5.696945 10.119332 23 1 0 -1.488875 -3.802573 12.204511 24 1 0 -0.756995 -5.227927 11.426793 25 1 0 -2.355638 -4.642192 10.895222 26 1 0 -1.858392 -0.223811 10.823907 27 1 0 -2.300170 -1.687383 11.740234 28 1 0 -3.096828 -1.333484 10.185524 29 1 0 0.603425 0.130861 7.903882 30 1 0 -0.793949 0.529001 8.935839 31 1 0 -1.044731 -0.328144 7.392321 32 16 0 4.413885 0.033015 9.564973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.300130 0.000000 3 S 3.835002 2.084609 0.000000 4 S 3.846155 3.958598 3.150220 0.000000 5 S 2.296402 3.578957 3.946918 2.087866 0.000000 6 O 1.697989 3.222879 4.665673 4.708749 3.237141 7 C 2.375604 3.708756 5.147713 4.836589 3.230291 8 C 2.317644 4.340485 5.857548 5.157313 3.182302 9 C 2.344993 4.244409 6.071697 5.941241 4.019607 10 C 2.351276 3.470127 5.474892 6.055181 4.431333 11 C 2.402556 3.111680 4.894643 5.440658 4.033443 12 C 3.437234 4.348344 5.283129 4.596926 3.404392 13 C 3.406025 5.553914 6.800174 5.396804 3.382214 14 C 3.357455 5.302027 7.114134 6.877051 4.907454 15 C 3.383041 3.873552 5.956707 7.100000 5.644949 16 C 3.514658 3.218573 4.799339 5.962935 4.989921 17 H 3.779707 4.975683 5.700160 4.356377 3.125228 18 H 3.515211 3.850322 4.474011 4.056278 3.343368 19 H 4.369186 5.156637 6.148046 5.636880 4.502734 20 H 3.609546 5.589884 6.525994 4.722325 2.879799 21 H 4.347523 6.420081 7.735081 6.370412 4.414087 22 H 3.639750 5.916206 7.156709 5.658501 3.615449 23 H 3.414983 5.103666 6.920029 6.981018 5.159634 24 H 3.687143 5.841450 7.469846 6.777031 4.753848 25 H 4.305863 6.123837 8.026122 7.889284 5.899532 26 H 3.548790 3.336236 5.359981 6.966614 5.792285 27 H 3.589027 4.268897 6.301824 7.348266 5.847158 28 H 4.352378 4.839372 6.912109 8.059453 6.550637 29 H 3.715557 3.098932 4.249597 5.390091 4.740945 30 H 3.778870 2.999723 4.669959 6.355564 5.508535 31 H 4.433123 4.320826 5.857476 6.898231 5.847039 32 S 4.115646 3.240204 2.040451 2.038284 3.262436 6 7 8 9 10 6 O 0.000000 7 C 3.848600 0.000000 8 C 3.256903 1.452517 0.000000 9 C 2.718617 2.327797 1.442776 0.000000 10 C 3.022230 2.324803 2.335840 1.436042 0.000000 11 C 3.734247 1.420103 2.329882 2.323819 1.445374 12 C 5.042542 1.503920 2.645344 3.792338 3.777501 13 C 4.075347 2.628438 1.501223 2.631718 3.792842 14 C 2.926516 3.787145 2.628118 1.498062 2.600393 15 C 3.553787 3.777999 3.793326 2.622473 1.501122 16 C 4.878434 2.591347 3.778806 3.774626 2.624022 17 H 5.259043 2.162755 2.793407 4.157899 4.470868 18 H 5.202652 2.162861 3.426759 4.430576 4.172178 19 H 5.946191 2.144765 3.272936 4.318918 4.208257 20 H 4.471174 2.835061 2.157356 3.482093 4.465554 21 H 5.034778 3.099454 2.147319 3.136820 4.261597 22 H 3.838720 3.496972 2.160833 2.835260 4.180656 23 H 2.516296 4.411418 3.406459 2.152978 2.835167 24 H 3.155659 4.151513 2.776997 2.158973 3.486888 25 H 3.974581 4.327357 3.258018 2.139916 3.017927 26 H 3.838613 4.139392 4.440514 3.456806 2.155661 27 H 3.219007 4.445617 4.146027 2.798255 2.154603 28 H 4.581326 4.277444 4.323893 3.170850 2.156862 29 H 5.248218 2.802132 4.165992 4.455927 3.468756 30 H 4.896906 3.464950 4.473484 4.167998 2.814673 31 H 5.759950 3.049095 4.208790 4.216989 3.136594 32 S 5.343513 4.716023 5.546314 6.230755 5.888750 11 12 13 14 15 11 C 0.000000 12 C 2.589748 0.000000 13 C 3.778909 3.234403 0.000000 14 C 3.772788 5.202194 3.238678 0.000000 15 C 2.625414 5.167755 5.196297 3.183161 0.000000 16 C 1.497528 3.140674 5.164154 5.164310 3.212566 17 H 3.480088 1.097860 2.847103 5.417457 5.934444 18 H 2.857142 1.102268 4.125282 5.876707 5.432643 19 H 2.977904 1.103465 3.812080 5.717773 5.516651 20 H 4.164242 2.957894 1.099358 4.222183 5.925254 21 H 4.221917 3.558591 1.102826 3.643301 5.625273 22 H 4.473142 4.247630 1.099148 2.937405 5.438864 23 H 4.156851 5.868476 4.134805 1.100662 2.989579 24 H 4.462933 5.417616 2.856906 1.098348 4.236072 25 H 4.215659 5.723904 3.805737 1.102137 3.368717 26 H 2.825634 5.381131 5.905598 4.155348 1.101133 27 H 3.482893 5.903779 5.409589 2.845999 1.099940 28 H 3.121015 5.610504 5.674457 3.620367 1.103201 29 H 2.157230 2.854335 5.418850 5.907362 4.183942 30 H 2.164018 4.161485 5.934136 5.407447 2.883397 31 H 2.125648 3.450617 5.512438 5.562596 3.639787 32 S 4.971476 4.303351 6.185872 7.427518 6.784114 16 17 18 19 20 16 C 0.000000 17 H 4.207004 0.000000 18 H 3.015842 1.778218 0.000000 19 H 3.249558 1.786388 1.783493 0.000000 20 H 5.415737 2.251019 3.738035 3.644760 0.000000 21 H 5.530230 3.179798 4.588289 3.832475 1.778428 22 H 5.931183 3.839071 5.053677 4.891355 1.779249 23 H 5.436629 6.146116 6.396236 6.464612 5.021474 24 H 5.928605 5.410082 6.145361 5.998444 3.809114 25 H 5.508065 5.994328 6.484377 6.057485 4.873319 26 H 2.961674 6.233441 5.426379 5.755360 6.501205 27 H 4.235537 6.549857 6.198245 6.356178 6.198152 28 H 3.512951 6.424124 5.965961 5.758350 6.479654 29 H 1.100238 3.900868 2.373757 3.022812 5.448625 30 H 1.098664 5.197336 3.937780 4.344233 6.248891 31 H 1.103566 4.532023 3.501873 3.196281 5.825065 32 S 4.967534 4.474110 3.383114 5.164872 5.625759 21 22 23 24 25 21 H 0.000000 22 H 1.783065 0.000000 23 H 4.672418 3.747582 0.000000 24 H 3.292140 2.226054 1.781047 0.000000 25 H 3.911249 3.585770 1.780583 1.783623 0.000000 26 H 6.417248 6.206638 3.853589 5.159237 4.446845 27 H 5.902354 5.429540 2.312527 3.874930 3.073763 28 H 5.909042 5.973707 3.571865 4.709804 3.464186 29 H 5.846446 6.246218 6.192337 6.555780 6.362877 30 H 6.371298 6.581707 5.470802 6.272834 5.746242 31 H 5.667565 6.353764 5.951982 6.353552 5.709623 32 S 7.044215 6.701796 7.518076 7.608014 8.333880 26 27 28 29 30 26 H 0.000000 27 H 1.782377 0.000000 28 H 1.781188 1.782423 0.000000 29 H 3.835738 5.143392 4.587163 0.000000 30 H 2.294465 3.878878 3.214625 1.782163 0.000000 31 H 3.528273 4.725252 3.608849 1.785721 1.783266 32 S 6.402525 7.264300 7.659191 4.157932 5.269093 31 32 31 H 0.000000 32 S 5.886199 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.435308 0.013990 -0.520171 2 16 0 0.979613 -1.789943 -0.334644 3 16 0 3.050108 -1.584718 -0.463189 4 16 0 3.081695 1.564156 -0.376692 5 16 0 1.006955 1.788840 -0.312206 6 8 0 -1.008944 0.013126 -2.118329 7 6 0 -1.145844 0.466957 1.700966 8 6 0 -1.938975 1.232371 0.754980 9 6 0 -2.708962 0.285350 -0.014353 10 6 0 -2.330976 -1.040712 0.386772 11 6 0 -1.392480 -0.913783 1.478662 12 6 0 -0.230604 1.011895 2.762642 13 6 0 -2.070704 2.727593 0.729966 14 6 0 -3.689127 0.602917 -1.101834 15 6 0 -2.853403 -2.327743 -0.182428 16 6 0 -0.843496 -2.034439 2.306513 17 1 0 -0.039343 2.083236 2.617921 18 1 0 0.741112 0.491570 2.757734 19 1 0 -0.687006 0.869165 3.757107 20 1 0 -1.122957 3.214206 1.001204 21 1 0 -2.835070 3.053956 1.454851 22 1 0 -2.366436 3.088645 -0.265178 23 1 0 -3.521079 -0.035915 -1.982238 24 1 0 -3.613983 1.651494 -1.419967 25 1 0 -4.715892 0.422495 -0.744192 26 1 0 -2.079213 -3.110462 -0.160608 27 1 0 -3.175730 -2.193659 -1.225498 28 1 0 -3.718185 -2.692254 0.397517 29 1 0 0.175004 -1.811534 2.657933 30 1 0 -0.816840 -2.981974 1.751059 31 1 0 -1.491351 -2.171695 3.189294 32 16 0 3.457509 -0.046709 0.814307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4311872 0.2277582 0.2056209 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2278.6873936265 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39829 LenP2D= 82971. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.43D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000010 0.000086 -0.000098 Ang= 0.01 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20988075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 325. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1230 196. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1568 222. Error on total polarization charges = 0.01952 SCF Done: E(RMN15L) = -2534.03265396 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39829 LenP2D= 82971. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000232750 0.000456539 0.000359912 2 16 -0.000330164 -0.000470162 -0.000201516 3 16 0.000422930 0.000077474 -0.000150238 4 16 0.000018543 0.000055892 -0.000041541 5 16 -0.000084070 0.000036046 -0.000036537 6 8 0.000102859 -0.000203406 0.000039963 7 6 0.000009628 0.000202106 0.000020668 8 6 -0.000107881 -0.000030142 0.000078361 9 6 -0.000173650 0.000171122 -0.000030051 10 6 -0.000056090 -0.000122014 -0.000172667 11 6 0.000036115 -0.000092919 -0.000160044 12 6 -0.000072667 -0.000073647 -0.000028105 13 6 0.000006337 0.000010843 0.000033772 14 6 0.000005686 0.000016269 -0.000033219 15 6 0.000029303 0.000034772 -0.000031073 16 6 -0.000047627 -0.000031464 -0.000013532 17 1 0.000049860 -0.000069105 0.000006311 18 1 0.000057272 0.000071351 0.000005716 19 1 -0.000027132 -0.000022767 -0.000024814 20 1 0.000073571 0.000010229 -0.000015888 21 1 -0.000037588 -0.000026843 -0.000033705 22 1 -0.000005591 -0.000017893 0.000061557 23 1 -0.000031399 0.000053548 0.000045605 24 1 0.000112029 -0.000035960 0.000081538 25 1 0.000001229 -0.000072042 -0.000039317 26 1 0.000022924 0.000057074 -0.000018073 27 1 -0.000009733 -0.000015934 0.000087244 28 1 -0.000034685 -0.000029104 -0.000012242 29 1 0.000059824 -0.000010890 -0.000034691 30 1 0.000001385 0.000061299 0.000045164 31 1 -0.000060311 0.000000590 -0.000008807 32 16 -0.000163654 0.000009138 0.000220247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470162 RMS 0.000122097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341230 RMS 0.000051058 Search for a local minimum. Step number 15 out of a maximum of 192 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 9 10 11 12 13 14 15 DE= -9.83D-06 DEPred=-5.76D-06 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-02 DXNew= 4.0363D+00 2.3238D-01 Trust test= 1.71D+00 RLast= 7.75D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00070 0.00374 0.00503 0.00767 0.00856 Eigenvalues --- 0.00902 0.01032 0.01980 0.02025 0.02394 Eigenvalues --- 0.02887 0.02979 0.03993 0.04241 0.04280 Eigenvalues --- 0.04393 0.04800 0.05004 0.05198 0.05731 Eigenvalues --- 0.05759 0.05797 0.05800 0.05813 0.05818 Eigenvalues --- 0.05938 0.05960 0.05964 0.06067 0.06328 Eigenvalues --- 0.06906 0.08390 0.08630 0.09369 0.09542 Eigenvalues --- 0.09972 0.14342 0.15910 0.15922 0.15988 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16016 Eigenvalues --- 0.16033 0.16053 0.16166 0.18097 0.18855 Eigenvalues --- 0.20295 0.20734 0.21864 0.22218 0.22642 Eigenvalues --- 0.23402 0.23880 0.25392 0.31167 0.31380 Eigenvalues --- 0.32408 0.32763 0.33101 0.33222 0.33523 Eigenvalues --- 0.34343 0.36833 0.38391 0.40659 0.48075 Eigenvalues --- 0.51800 0.57465 0.57545 0.57616 0.57662 Eigenvalues --- 0.57670 0.57752 0.57778 0.57835 0.57866 Eigenvalues --- 0.57914 0.57964 0.58025 0.58081 0.58209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.28669067D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.71878 -2.00000 0.02743 0.25380 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00900965 RMS(Int)= 0.00013444 Iteration 2 RMS(Cart)= 0.00013922 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34662 -0.00034 0.00138 -0.00100 0.00038 4.34699 R2 4.33957 -0.00007 -0.00221 0.00045 -0.00176 4.33781 R3 3.20873 0.00007 0.00009 0.00003 0.00012 3.20885 R4 4.48924 0.00004 0.00113 -0.00036 0.00077 4.49001 R5 4.37971 -0.00002 -0.00084 -0.00038 -0.00123 4.37848 R6 4.43139 0.00004 -0.00159 -0.00010 -0.00169 4.42970 R7 4.44327 0.00009 0.00182 0.00006 0.00188 4.44514 R8 4.54017 0.00010 0.00089 0.00044 0.00133 4.54150 R9 3.93934 0.00031 -0.00040 0.00084 0.00044 3.93978 R10 3.85589 -0.00024 -0.00190 0.00012 -0.00177 3.85412 R11 3.94550 -0.00001 0.00256 -0.00077 0.00179 3.94728 R12 3.85180 -0.00008 -0.00351 0.00082 -0.00269 3.84911 R13 2.74486 0.00007 -0.00035 0.00009 -0.00025 2.74460 R14 2.68361 -0.00007 -0.00015 -0.00004 -0.00019 2.68341 R15 2.84200 0.00003 0.00030 -0.00001 0.00029 2.84229 R16 2.72645 -0.00002 0.00033 -0.00006 0.00027 2.72672 R17 2.83690 0.00003 0.00016 -0.00005 0.00010 2.83700 R18 2.71373 -0.00006 0.00013 -0.00003 0.00010 2.71382 R19 2.83093 0.00001 0.00016 -0.00004 0.00011 2.83104 R20 2.73136 -0.00001 -0.00010 0.00014 0.00005 2.73141 R21 2.83671 0.00003 0.00033 -0.00002 0.00031 2.83701 R22 2.82992 0.00004 0.00038 -0.00010 0.00028 2.83019 R23 2.07466 0.00008 0.00010 0.00005 0.00015 2.07480 R24 2.08298 0.00010 -0.00003 0.00014 0.00011 2.08310 R25 2.08525 0.00003 -0.00006 0.00005 -0.00001 2.08523 R26 2.07748 0.00008 0.00000 0.00007 0.00007 2.07755 R27 2.08404 0.00006 -0.00005 0.00007 0.00002 2.08405 R28 2.07709 0.00005 -0.00014 0.00009 -0.00005 2.07704 R29 2.07995 0.00006 -0.00032 0.00000 -0.00031 2.07963 R30 2.07558 0.00010 0.00011 0.00013 0.00024 2.07581 R31 2.08274 0.00004 -0.00004 0.00005 0.00001 2.08275 R32 2.08084 0.00006 0.00004 0.00001 0.00005 2.08089 R33 2.07859 0.00009 -0.00007 0.00006 -0.00001 2.07858 R34 2.08475 0.00004 -0.00013 0.00005 -0.00007 2.08467 R35 2.07915 0.00006 0.00001 0.00008 0.00009 2.07924 R36 2.07617 0.00008 -0.00010 0.00009 -0.00001 2.07617 R37 2.08544 0.00003 -0.00001 0.00004 0.00003 2.08547 A1 1.78493 0.00002 0.00015 -0.00002 0.00013 1.78506 A2 1.85807 0.00011 0.00104 0.00043 0.00147 1.85954 A3 1.83187 -0.00007 -0.00002 -0.00041 -0.00043 1.83144 A4 2.44497 -0.00006 0.00010 -0.00039 -0.00028 2.44469 A5 2.30472 -0.00004 0.00095 -0.00049 0.00046 2.30519 A6 1.68408 -0.00002 0.00094 -0.00049 0.00045 1.68453 A7 1.44558 -0.00004 0.00057 -0.00043 0.00014 1.44572 A8 1.87319 -0.00005 -0.00047 0.00000 -0.00047 1.87272 A9 1.52659 -0.00001 -0.00079 0.00003 -0.00076 1.52583 A10 1.52212 -0.00001 -0.00146 0.00024 -0.00121 1.52091 A11 2.09437 -0.00001 -0.00131 0.00034 -0.00097 2.09340 A12 2.52892 -0.00005 -0.00134 0.00018 -0.00115 2.52776 A13 2.06386 -0.00003 -0.00061 -0.00005 -0.00065 2.06321 A14 2.46396 -0.00002 -0.00030 -0.00007 -0.00036 2.46360 A15 1.87437 -0.00005 -0.00027 -0.00020 -0.00048 1.87389 A16 1.44600 0.00000 -0.00023 -0.00009 -0.00032 1.44568 A17 1.66137 0.00006 0.00051 0.00004 0.00055 1.66192 A18 2.27609 0.00005 0.00034 0.00006 0.00040 2.27650 A19 1.03126 -0.00000 0.00005 0.00006 0.00012 1.03137 A20 1.02832 -0.00003 -0.00032 0.00006 -0.00026 1.02807 A21 1.04779 -0.00003 -0.00004 0.00005 0.00001 1.04780 A22 1.03187 -0.00002 -0.00012 -0.00001 -0.00013 1.03174 A23 1.02272 -0.00002 0.00002 -0.00005 -0.00003 1.02269 A24 2.12798 0.00002 0.00011 -0.00005 0.00006 2.12804 A25 1.80689 -0.00009 0.00062 -0.00025 0.00037 1.80726 A26 1.82370 -0.00008 -0.00020 -0.00018 -0.00038 1.82332 A27 2.13902 0.00003 -0.00064 0.00017 -0.00047 2.13855 A28 2.14970 -0.00001 -0.00007 -0.00013 -0.00019 2.14951 A29 1.89185 -0.00001 0.00001 -0.00002 -0.00001 1.89184 A30 2.21570 0.00002 0.00102 -0.00009 0.00093 2.21663 A31 2.17548 -0.00001 -0.00102 0.00011 -0.00090 2.17458 A32 2.17896 -0.00003 0.00070 -0.00005 0.00064 2.17960 A33 1.86795 -0.00000 0.00001 -0.00000 0.00001 1.86796 A34 2.19397 -0.00001 0.00005 -0.00002 0.00003 2.19401 A35 2.21186 0.00001 -0.00023 0.00002 -0.00021 2.21165 A36 2.09709 -0.00003 -0.00121 -0.00062 -0.00183 2.09526 A37 1.89304 -0.00001 -0.00000 0.00006 0.00006 1.89310 A38 2.21071 -0.00003 -0.00135 -0.00053 -0.00189 2.20882 A39 2.17820 0.00004 0.00136 0.00043 0.00179 2.18000 A40 2.11638 -0.00001 -0.00171 0.00007 -0.00163 2.11475 A41 1.87636 0.00003 -0.00016 -0.00006 -0.00022 1.87614 A42 2.20706 -0.00002 0.00105 0.00019 0.00124 2.20830 A43 2.19903 -0.00002 -0.00075 -0.00014 -0.00089 2.19814 A44 2.21786 -0.00000 0.00005 -0.00027 -0.00022 2.21764 A45 1.89274 -0.00001 0.00025 0.00001 0.00026 1.89300 A46 2.18632 0.00001 -0.00168 -0.00006 -0.00174 2.18458 A47 2.20177 -0.00000 0.00139 0.00011 0.00150 2.20327 A48 1.94610 -0.00001 -0.00014 0.00001 -0.00013 1.94597 A49 1.94153 0.00001 0.00013 0.00012 0.00024 1.94178 A50 1.91519 -0.00001 -0.00046 0.00002 -0.00045 1.91475 A51 1.88229 -0.00000 0.00035 -0.00009 0.00026 1.88255 A52 1.89344 0.00001 0.00024 0.00002 0.00026 1.89370 A53 1.88344 0.00001 -0.00010 -0.00007 -0.00017 1.88327 A54 1.94025 -0.00000 0.00010 0.00004 0.00014 1.94039 A55 1.92263 -0.00002 -0.00065 0.00009 -0.00056 1.92207 A56 1.94536 -0.00001 -0.00016 0.00002 -0.00014 1.94522 A57 1.88006 0.00001 0.00011 -0.00000 0.00010 1.88016 A58 1.88592 0.00001 0.00047 -0.00005 0.00042 1.88634 A59 1.88748 0.00001 0.00016 -0.00010 0.00005 1.88753 A60 1.93662 -0.00001 -0.00015 0.00007 -0.00008 1.93655 A61 1.94752 -0.00002 -0.00065 -0.00015 -0.00079 1.94673 A62 1.91695 0.00001 0.00050 0.00022 0.00072 1.91766 A63 1.88807 -0.00000 -0.00052 -0.00017 -0.00069 1.88738 A64 1.88261 0.00002 0.00087 0.00010 0.00097 1.88358 A65 1.89021 0.00001 -0.00001 -0.00007 -0.00008 1.89013 A66 1.93611 -0.00002 -0.00074 0.00002 -0.00071 1.93540 A67 1.93590 0.00002 0.00016 0.00025 0.00042 1.93632 A68 1.93560 -0.00001 0.00029 -0.00004 0.00024 1.93584 A69 1.88754 0.00000 -0.00008 -0.00009 -0.00017 1.88737 A70 1.88163 0.00002 0.00029 -0.00003 0.00026 1.88189 A71 1.88502 -0.00000 0.00009 -0.00012 -0.00003 1.88500 A72 1.94370 -0.00004 -0.00064 -0.00015 -0.00079 1.94290 A73 1.95498 0.00001 0.00023 0.00010 0.00034 1.95532 A74 1.89661 0.00002 -0.00015 0.00020 0.00005 1.89666 A75 1.88994 0.00000 0.00008 -0.00007 0.00002 1.88996 A76 1.88929 0.00002 -0.00004 0.00002 -0.00002 1.88927 A77 1.88746 -0.00001 0.00054 -0.00010 0.00044 1.88790 A78 1.76507 0.00009 0.00177 -0.00027 0.00150 1.76657 D1 -0.23443 -0.00004 -0.00164 -0.00022 -0.00186 -0.23629 D2 1.72837 -0.00005 -0.00172 -0.00008 -0.00180 1.72657 D3 -1.81651 -0.00001 -0.00084 -0.00016 -0.00100 -1.81752 D4 -1.98862 -0.00002 0.00048 -0.00042 0.00006 -1.98856 D5 -2.89219 0.00004 -0.00072 0.00002 -0.00070 -2.89289 D6 -2.85513 0.00002 -0.00074 -0.00012 -0.00086 -2.85599 D7 -2.28417 -0.00000 -0.00111 -0.00010 -0.00121 -2.28538 D8 0.19784 0.00006 0.00345 0.00012 0.00357 0.20141 D9 -1.75367 -0.00005 0.00241 -0.00035 0.00205 -1.75162 D10 2.02626 -0.00001 0.00326 -0.00029 0.00297 2.02923 D11 2.65579 0.00001 0.00317 -0.00022 0.00295 2.65875 D12 2.92918 -0.00001 0.00339 -0.00036 0.00303 2.93220 D13 2.30446 -0.00000 0.00419 -0.00072 0.00346 2.30792 D14 1.74039 0.00002 0.00407 -0.00040 0.00367 1.74406 D15 1.20623 0.00001 -0.00232 0.00049 -0.00183 1.20439 D16 -0.57446 -0.00000 -0.00227 0.00051 -0.00177 -0.57622 D17 -2.57926 0.00011 -0.00026 0.00050 0.00024 -2.57902 D18 -2.80109 -0.00001 -0.00120 0.00013 -0.00107 -2.80216 D19 2.75259 0.00001 -0.00127 0.00017 -0.00111 2.75148 D20 2.42833 -0.00000 -0.00156 0.00040 -0.00116 2.42717 D21 0.58066 0.00000 -0.00004 0.00024 0.00020 0.58086 D22 -1.29188 0.00006 0.00092 0.00017 0.00109 -1.29079 D23 -2.79142 -0.00003 0.00015 -0.00001 0.00014 -2.79127 D24 2.77175 -0.00002 0.00037 0.00000 0.00037 2.77212 D25 -2.04089 -0.00008 -0.00222 -0.00078 -0.00300 -2.04389 D26 1.65325 0.00000 -0.00163 -0.00037 -0.00199 1.65126 D27 -0.19524 0.00006 -0.00091 -0.00033 -0.00124 -0.19648 D28 2.80688 -0.00001 -0.00155 -0.00057 -0.00212 2.80475 D29 -2.76710 -0.00004 -0.00177 -0.00060 -0.00237 -2.76947 D30 -0.96102 -0.00004 0.00055 0.00004 0.00059 -0.96043 D31 -3.09486 0.00002 -0.00003 0.00075 0.00073 -3.09414 D32 0.91098 0.00008 0.00180 0.00042 0.00222 0.91320 D33 -2.76877 0.00003 0.00112 0.00023 0.00135 -2.76742 D34 2.78031 -0.00001 0.00119 0.00016 0.00136 2.78166 D35 0.15831 -0.00004 0.00104 0.00026 0.00130 0.15961 D36 -1.58891 -0.00003 0.00054 0.00051 0.00106 -1.58785 D37 2.00030 0.00008 0.00293 0.00047 0.00340 2.00370 D38 -2.76378 -0.00003 0.00220 0.00013 0.00233 -2.76145 D39 2.77979 -0.00003 0.00186 0.00010 0.00195 2.78175 D40 0.85498 -0.00002 -0.00137 0.00048 -0.00090 0.85408 D41 -1.45053 -0.00001 0.00162 -0.00027 0.00135 -1.44919 D42 -0.78589 0.00001 -0.00260 -0.00004 -0.00264 -0.78853 D43 1.41622 0.00004 0.00019 0.00013 0.00032 1.41654 D44 0.03520 -0.00000 0.00024 -0.00025 -0.00001 0.03519 D45 3.03764 0.00000 -0.00102 -0.00025 -0.00128 3.03637 D46 -3.08813 0.00001 -0.00064 -0.00010 -0.00073 -3.08887 D47 -0.08569 0.00001 -0.00190 -0.00010 -0.00200 -0.08769 D48 0.00879 -0.00001 -0.00120 0.00043 -0.00077 0.00801 D49 -3.06274 -0.00001 -0.00068 -0.00039 -0.00107 -3.06381 D50 3.13264 -0.00002 -0.00033 0.00028 -0.00005 3.13260 D51 0.06112 -0.00002 0.00019 -0.00054 -0.00035 0.06077 D52 1.32457 -0.00002 0.01493 0.00110 0.01603 1.34060 D53 -0.77742 -0.00002 0.01448 0.00113 0.01562 -0.76181 D54 -2.86032 -0.00003 0.01483 0.00114 0.01597 -2.84436 D55 -0.22193 0.00001 0.01521 0.00132 0.01653 -0.20540 D56 -2.32392 0.00001 0.01477 0.00135 0.01612 -2.30780 D57 1.87637 0.00000 0.01511 0.00135 0.01647 1.89284 D58 2.94072 0.00002 0.01419 0.00150 0.01569 2.95641 D59 0.83873 0.00002 0.01375 0.00153 0.01528 0.85401 D60 -1.24417 0.00001 0.01409 0.00153 0.01562 -1.22854 D61 -0.06610 0.00001 0.00082 -0.00003 0.00079 -0.06531 D62 3.12702 0.00002 0.00068 0.00081 0.00149 3.12851 D63 -3.06669 0.00001 0.00207 -0.00002 0.00205 -3.06464 D64 0.12643 0.00002 0.00193 0.00082 0.00275 0.12918 D65 -1.02512 0.00001 0.00134 0.00022 0.00156 -1.02356 D66 -3.10780 0.00001 0.00157 0.00014 0.00171 -3.10610 D67 1.08011 0.00001 0.00191 0.00019 0.00210 1.08221 D68 0.63658 -0.00001 0.00301 0.00012 0.00314 0.63972 D69 -1.44611 -0.00001 0.00324 0.00004 0.00328 -1.44282 D70 2.74180 -0.00000 0.00358 0.00010 0.00368 2.74548 D71 -2.67125 -0.00001 0.00153 0.00012 0.00164 -2.66961 D72 1.52924 -0.00000 0.00175 0.00004 0.00179 1.53103 D73 -0.56603 -0.00000 0.00209 0.00009 0.00219 -0.56385 D74 0.07170 -0.00001 -0.00156 0.00029 -0.00127 0.07043 D75 -3.10924 0.00001 0.00211 0.00008 0.00219 -3.10705 D76 -3.12022 -0.00002 -0.00153 -0.00057 -0.00210 -3.12232 D77 -0.01798 -0.00000 0.00215 -0.00078 0.00137 -0.01661 D78 0.79156 0.00006 0.02686 0.00806 0.03491 0.82647 D79 -1.31539 0.00008 0.02807 0.00833 0.03639 -1.27900 D80 2.87147 0.00008 0.02817 0.00836 0.03653 2.90800 D81 2.32411 0.00001 0.02542 0.00717 0.03259 2.35670 D82 0.21717 0.00003 0.02662 0.00744 0.03406 0.25123 D83 -1.87916 0.00003 0.02672 0.00748 0.03420 -1.84496 D84 -0.75795 0.00002 0.02532 0.00816 0.03347 -0.72448 D85 -2.86490 0.00004 0.02652 0.00843 0.03495 -2.82995 D86 1.32196 0.00004 0.02662 0.00846 0.03509 1.35705 D87 -0.04968 0.00001 0.00170 -0.00044 0.00126 -0.04841 D88 3.02106 0.00002 0.00102 0.00038 0.00140 3.02247 D89 3.13104 -0.00001 -0.00200 -0.00024 -0.00224 3.12880 D90 -0.08141 -0.00000 -0.00269 0.00058 -0.00210 -0.08351 D91 1.00839 0.00002 0.00407 0.00132 0.00539 1.01378 D92 -1.08972 0.00002 0.00455 0.00125 0.00580 -1.08392 D93 3.09887 0.00002 0.00413 0.00126 0.00540 3.10426 D94 2.57714 -0.00001 0.00179 0.00141 0.00320 2.58034 D95 0.47903 -0.00001 0.00226 0.00135 0.00361 0.48264 D96 -1.61557 -0.00001 0.00185 0.00136 0.00321 -1.61236 D97 -0.61084 0.00002 0.00614 0.00117 0.00731 -0.60353 D98 -2.70895 0.00002 0.00662 0.00110 0.00772 -2.70123 D99 1.47964 0.00002 0.00621 0.00111 0.00732 1.48696 D100 1.00084 0.00001 -0.00399 -0.00081 -0.00480 0.99604 D101 -1.11862 0.00002 -0.00381 -0.00068 -0.00449 -1.12311 D102 3.08039 0.00002 -0.00452 -0.00075 -0.00528 3.07511 D103 -0.62166 0.00002 -0.00294 -0.00016 -0.00310 -0.62475 D104 -2.74112 0.00003 -0.00276 -0.00004 -0.00279 -2.74391 D105 1.45789 0.00003 -0.00347 -0.00010 -0.00357 1.45432 D106 2.60228 0.00001 -0.00225 -0.00112 -0.00337 2.59891 D107 0.48282 0.00002 -0.00207 -0.00100 -0.00306 0.47976 D108 -1.60136 0.00002 -0.00278 -0.00106 -0.00385 -1.60520 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.060903 0.001800 NO RMS Displacement 0.009010 0.001200 NO Predicted change in Energy=-5.351126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.136472 -2.126352 10.806714 2 16 0 1.456899 0.150296 10.882325 3 16 0 3.359088 0.991918 11.023436 4 16 0 4.946796 -1.684428 10.532570 5 16 0 3.256697 -2.904288 10.396041 6 8 0 0.717780 -2.608221 12.380207 7 6 0 0.638009 -2.599328 8.532234 8 6 0 0.378755 -3.766769 9.356420 9 6 0 -0.721734 -3.432793 10.227852 10 6 0 -1.075035 -2.058293 10.008107 11 6 0 -0.251931 -1.565588 8.926942 12 6 0 1.649954 -2.478813 7.426034 13 6 0 1.009106 -5.118378 9.184239 14 6 0 -1.356026 -4.328461 11.247569 15 6 0 -2.138335 -1.282560 10.730245 16 6 0 -0.372352 -0.229832 8.260396 17 1 0 2.346575 -3.327450 7.423822 18 1 0 2.242889 -1.554902 7.525740 19 1 0 1.133704 -2.447035 6.451306 20 1 0 2.059387 -5.029853 8.871612 21 1 0 0.474594 -5.690188 8.407339 22 1 0 0.978753 -5.697942 10.117647 23 1 0 -1.515802 -3.793770 12.196077 24 1 0 -0.733806 -5.210179 11.452651 25 1 0 -2.337212 -4.674421 10.883829 26 1 0 -1.858603 -0.221167 10.818267 27 1 0 -2.295495 -1.680428 11.743587 28 1 0 -3.099074 -1.334928 10.190610 29 1 0 0.605173 0.129968 7.905973 30 1 0 -0.796210 0.529234 8.932124 31 1 0 -1.040970 -0.329294 7.388069 32 16 0 4.416362 0.029784 9.568762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.300329 0.000000 3 S 3.835440 2.084841 0.000000 4 S 3.845649 3.958272 3.150332 0.000000 5 S 2.295472 3.578579 3.947725 2.088811 0.000000 6 O 1.698052 3.224804 4.666726 4.706562 3.235841 7 C 2.376012 3.708631 5.148535 4.837771 3.228669 8 C 2.316994 4.339836 5.857170 5.156207 3.179188 9 C 2.344099 4.244208 6.071584 5.939854 4.016904 10 C 2.352269 3.471716 5.476872 6.056177 4.430588 11 C 2.403261 3.112536 4.896487 5.442327 4.032473 12 C 3.437570 4.346887 5.282841 4.598997 3.403468 13 C 3.406004 5.553641 6.800057 5.395870 3.379692 14 C 3.355024 5.301435 7.112592 6.872241 4.902100 15 C 3.382631 3.873230 5.956582 7.099271 5.643410 16 C 3.515263 3.219498 4.801115 5.964223 4.988356 17 H 3.788264 4.984724 5.713085 4.373212 3.137112 18 H 3.509345 3.846056 4.468341 4.045852 3.329756 19 H 4.367198 5.146310 6.138657 5.637194 4.503011 20 H 3.609253 5.589266 6.525434 4.720993 2.876709 21 H 4.346954 6.418857 7.734004 6.368933 4.410926 22 H 3.640871 5.917367 7.158260 5.659136 3.615389 23 H 3.427122 5.110631 6.931266 6.998696 5.177649 24 H 3.664037 5.818862 7.443254 6.748830 4.728391 25 H 4.308721 6.137847 8.035839 7.881637 5.887539 26 H 3.549695 3.336861 5.360780 6.966793 5.791693 27 H 3.585383 4.263072 6.295582 7.342843 5.842991 28 H 4.352675 4.841616 6.914887 8.060713 6.549879 29 H 3.713159 3.095888 4.248009 5.388945 4.736848 30 H 3.781730 3.003894 4.674844 6.359547 5.509826 31 H 4.433712 4.321942 5.858498 6.897652 5.843666 32 S 4.115717 3.240122 2.039512 2.036862 3.261593 6 7 8 9 10 6 O 0.000000 7 C 3.848810 0.000000 8 C 3.255835 1.452382 0.000000 9 C 2.717490 2.327807 1.442918 0.000000 10 C 3.023816 2.324961 2.336043 1.436092 0.000000 11 C 3.735300 1.420002 2.329681 2.323691 1.445399 12 C 5.042769 1.504073 2.645972 3.792779 3.777500 13 C 4.074306 2.628390 1.501277 2.631754 3.792957 14 C 2.922801 3.786703 2.627053 1.498122 2.601708 15 C 3.554876 3.777992 3.794000 2.623483 1.501284 16 C 4.880365 2.590220 3.778274 3.775170 2.625171 17 H 5.266499 2.162853 2.792893 4.157908 4.471767 18 H 5.196276 2.163215 3.423265 4.429095 4.174227 19 H 5.945657 2.144567 3.278922 4.321651 4.204816 20 H 4.469278 2.836008 2.157532 3.482043 4.466139 21 H 5.034018 3.097696 2.146970 3.137085 4.260807 22 H 3.838445 3.497291 2.160762 2.834555 4.180561 23 H 2.535413 4.414673 3.413756 2.152848 2.827254 24 H 3.120521 4.150573 2.777663 2.158560 3.483896 25 H 3.980113 4.322956 3.245502 2.140494 3.033826 26 H 3.843883 4.136988 4.440053 3.457688 2.155312 27 H 3.216506 4.445515 4.147649 2.800885 2.155039 28 H 4.580828 4.279569 4.324930 3.170831 2.157150 29 H 5.246820 2.800418 4.164087 4.454781 3.468509 30 H 4.901537 3.464794 4.473949 4.169187 2.816164 31 H 5.762651 3.046496 4.207881 4.218766 3.139299 32 S 5.342546 4.718323 5.546276 6.230880 5.891395 11 12 13 14 15 11 C 0.000000 12 C 2.589183 0.000000 13 C 3.778720 3.235626 0.000000 14 C 3.773301 5.202042 3.236533 0.000000 15 C 2.624982 5.167201 5.197117 3.187027 0.000000 16 C 1.497674 3.137483 5.163312 5.166195 3.213578 17 H 3.480769 1.097939 2.845226 5.415932 5.935354 18 H 2.861400 1.102327 4.119612 5.873400 5.434902 19 H 2.970808 1.103458 3.823679 5.722120 5.511040 20 H 4.164899 2.960597 1.099392 4.219262 5.926010 21 H 4.220207 3.557719 1.102834 3.643127 5.625876 22 H 4.473109 4.249480 1.099120 2.933154 5.439404 23 H 4.153241 5.874047 4.147398 1.100495 2.973615 24 H 4.460320 5.418147 2.862143 1.098473 4.233293 25 H 4.224055 5.716164 3.779358 1.102143 3.401156 26 H 2.822406 5.377191 5.905631 4.160138 1.101160 27 H 3.481786 5.902986 5.412036 2.853193 1.099936 28 H 3.123505 5.612898 5.674893 3.621687 1.103162 29 H 2.156830 2.850903 5.416849 5.906788 4.183131 30 H 2.164382 4.159372 5.934496 5.410349 2.883945 31 H 2.125826 3.444262 5.510386 5.566717 3.644595 32 S 4.974948 4.305502 6.185533 7.425170 6.784935 16 17 18 19 20 16 C 0.000000 17 H 4.205670 0.000000 18 H 3.022420 1.778500 0.000000 19 H 3.233729 1.786610 1.783424 0.000000 20 H 5.415454 2.253164 3.730996 3.658650 0.000000 21 H 5.527604 3.170828 4.583086 3.844286 1.778528 22 H 5.930859 3.840164 5.047851 4.902495 1.779527 23 H 5.431271 6.157095 6.399401 6.468073 5.036064 24 H 5.926635 5.409702 6.135340 6.011323 3.807389 25 H 5.522449 5.976942 6.479621 6.054400 4.848240 26 H 2.958330 6.233359 5.426032 5.742711 6.501044 27 H 4.235011 6.551477 6.197009 6.352584 6.199345 28 H 3.518803 6.424978 5.973817 5.756351 6.480891 29 H 1.100285 3.901114 2.380227 3.006051 5.447104 30 H 1.098660 5.198662 3.944321 4.328649 6.249924 31 H 1.103584 4.523900 3.507819 3.176721 5.823089 32 S 4.971017 4.489521 3.377744 5.160330 5.625057 21 22 23 24 25 21 H 0.000000 22 H 1.783084 0.000000 23 H 4.681091 3.764113 0.000000 24 H 3.311278 2.225535 1.780566 0.000000 25 H 3.882144 3.553906 1.781082 1.783677 0.000000 26 H 6.416119 6.207779 3.844394 5.153432 4.479379 27 H 5.906108 5.431831 2.297581 3.870744 3.115271 28 H 5.909268 5.972427 3.546061 4.712198 3.494738 29 H 5.843170 6.244645 6.188638 6.548966 6.372394 30 H 6.369581 6.582832 5.464391 6.268797 5.767310 31 H 5.663482 6.352342 5.945166 6.359105 5.725444 32 S 7.043047 6.702632 7.530798 7.584886 8.334849 26 27 28 29 30 26 H 0.000000 27 H 1.782284 0.000000 28 H 1.781344 1.782371 0.000000 29 H 3.830789 5.139911 4.592051 0.000000 30 H 2.291139 3.877472 3.219017 1.782210 0.000000 31 H 3.527956 4.729686 3.619576 1.785758 1.783559 32 S 6.403079 7.259732 7.663610 4.159335 5.275004 31 32 31 H 0.000000 32 S 5.887854 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.435343 0.014062 -0.520052 2 16 0 0.980262 -1.789634 -0.334975 3 16 0 3.050928 -1.583854 -0.463673 4 16 0 3.080696 1.565123 -0.376191 5 16 0 1.005015 1.788756 -0.307870 6 8 0 -1.008243 0.017049 -2.118538 7 6 0 -1.147146 0.464281 1.701675 8 6 0 -1.938649 1.231074 0.755649 9 6 0 -2.708406 0.285223 -0.015617 10 6 0 -2.332500 -1.041549 0.385294 11 6 0 -1.394368 -0.915979 1.477686 12 6 0 -0.231722 1.006318 2.764891 13 6 0 -2.070693 2.726360 0.732918 14 6 0 -3.685336 0.607190 -1.104798 15 6 0 -2.852383 -2.328740 -0.186294 16 6 0 -0.844691 -2.036269 2.305837 17 1 0 -0.051982 2.081175 2.631300 18 1 0 0.745079 0.495685 2.749527 19 1 0 -0.681868 0.847576 3.759773 20 1 0 -1.122721 3.212923 1.003598 21 1 0 -2.834171 3.050983 1.459529 22 1 0 -2.368316 3.088564 -0.261213 23 1 0 -3.538507 -0.052930 -1.972998 24 1 0 -3.582562 1.646788 -1.444383 25 1 0 -4.715024 0.462793 -0.739267 26 1 0 -2.078484 -3.111595 -0.158538 27 1 0 -3.167601 -2.195766 -1.231672 28 1 0 -3.721181 -2.692261 0.388169 29 1 0 0.174880 -1.813269 2.654226 30 1 0 -0.819949 -2.984666 1.751774 31 1 0 -1.490368 -2.171346 3.190570 32 16 0 3.458401 -0.045586 0.811986 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4311581 0.2277775 0.2056524 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2278.8016948631 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39827 LenP2D= 82978. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.44D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000537 0.000095 -0.000051 Ang= -0.06 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 21051603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1776. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1618 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1243. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1238 194. Error on total polarization charges = 0.01952 SCF Done: E(RMN15L) = -2534.03266570 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39827 LenP2D= 82978. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000010893 0.000228739 0.000227953 2 16 -0.000345850 -0.000441245 -0.000164874 3 16 0.000241900 0.000157902 0.000103306 4 16 -0.000038616 -0.000391185 0.000163645 5 16 0.000282314 0.000106095 0.000021177 6 8 0.000071759 -0.000089973 0.000037623 7 6 0.000015663 0.000293541 0.000021344 8 6 -0.000112848 -0.000098607 0.000044554 9 6 -0.000180490 0.000146233 -0.000073872 10 6 0.000018465 0.000024014 0.000059661 11 6 0.000135071 -0.000045293 -0.000270022 12 6 -0.000093035 -0.000135644 0.000017413 13 6 -0.000019616 0.000092533 0.000016180 14 6 0.000071336 0.000046684 -0.000030052 15 6 0.000065508 -0.000005515 -0.000070969 16 6 -0.000039656 -0.000093113 0.000063180 17 1 0.000045565 -0.000015684 0.000016014 18 1 0.000037206 0.000074413 -0.000015130 19 1 -0.000010795 -0.000048297 -0.000034592 20 1 0.000050068 -0.000003698 -0.000005326 21 1 -0.000025456 -0.000048515 -0.000019309 22 1 0.000006211 -0.000036864 0.000069745 23 1 -0.000050805 0.000035134 0.000033502 24 1 0.000087382 -0.000029317 0.000075990 25 1 0.000002359 -0.000064371 -0.000018011 26 1 -0.000005734 0.000025440 -0.000013150 27 1 -0.000015603 0.000000970 0.000061876 28 1 -0.000045054 -0.000018746 -0.000012849 29 1 0.000036896 -0.000004776 -0.000051616 30 1 0.000001295 0.000064528 0.000027567 31 1 -0.000067652 0.000016661 0.000009182 32 16 -0.000106895 0.000257954 -0.000290142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441245 RMS 0.000120628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359880 RMS 0.000050780 Search for a local minimum. Step number 16 out of a maximum of 192 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 10 11 12 13 14 15 16 DE= -1.17D-05 DEPred=-5.35D-06 R= 2.19D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 4.0363D+00 3.5349D-01 Trust test= 2.19D+00 RLast= 1.18D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00048 0.00377 0.00404 0.00767 0.00853 Eigenvalues --- 0.00902 0.01061 0.01979 0.02051 0.02358 Eigenvalues --- 0.02873 0.02967 0.03976 0.04232 0.04291 Eigenvalues --- 0.04389 0.04791 0.04960 0.05148 0.05729 Eigenvalues --- 0.05764 0.05798 0.05799 0.05814 0.05821 Eigenvalues --- 0.05926 0.05960 0.05968 0.06064 0.06335 Eigenvalues --- 0.06751 0.08343 0.08599 0.08922 0.09527 Eigenvalues --- 0.10002 0.14423 0.15909 0.15962 0.15990 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16012 0.16015 Eigenvalues --- 0.16043 0.16100 0.16247 0.18088 0.18552 Eigenvalues --- 0.20231 0.20615 0.21946 0.22170 0.22636 Eigenvalues --- 0.23435 0.23863 0.27581 0.31119 0.31369 Eigenvalues --- 0.32457 0.32791 0.33120 0.33395 0.33764 Eigenvalues --- 0.34422 0.36832 0.38493 0.43006 0.49209 Eigenvalues --- 0.51759 0.57464 0.57535 0.57604 0.57660 Eigenvalues --- 0.57665 0.57757 0.57778 0.57826 0.57865 Eigenvalues --- 0.57923 0.57973 0.58025 0.58115 0.58213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.12979567D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.12745 -2.00000 0.87255 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00958250 RMS(Int)= 0.00016968 Iteration 2 RMS(Cart)= 0.00017567 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34699 -0.00034 -0.00145 -0.00004 -0.00149 4.34550 R2 4.33781 0.00013 -0.00084 0.00010 -0.00074 4.33707 R3 3.20885 0.00005 0.00013 0.00005 0.00018 3.20903 R4 4.49001 0.00002 0.00038 0.00103 0.00141 4.49142 R5 4.37848 -0.00002 -0.00090 -0.00041 -0.00131 4.37717 R6 4.42970 -0.00001 -0.00032 -0.00141 -0.00173 4.42798 R7 4.44514 0.00004 0.00212 -0.00025 0.00187 4.44702 R8 4.54150 0.00007 0.00189 0.00102 0.00291 4.54441 R9 3.93978 0.00027 0.00175 0.00018 0.00193 3.94171 R10 3.85412 0.00007 -0.00159 0.00006 -0.00153 3.85259 R11 3.94728 -0.00019 0.00034 0.00019 0.00053 3.94781 R12 3.84911 0.00036 -0.00062 -0.00071 -0.00133 3.84778 R13 2.74460 0.00008 0.00011 -0.00005 0.00006 2.74467 R14 2.68341 -0.00007 -0.00021 -0.00022 -0.00042 2.68299 R15 2.84229 -0.00000 0.00017 0.00004 0.00020 2.84249 R16 2.72672 -0.00002 0.00002 0.00008 0.00010 2.72682 R17 2.83700 -0.00001 0.00010 -0.00004 0.00005 2.83705 R18 2.71382 -0.00003 -0.00007 0.00014 0.00008 2.71390 R19 2.83104 -0.00001 0.00006 0.00003 0.00008 2.83112 R20 2.73141 0.00004 0.00010 0.00018 0.00027 2.73168 R21 2.83701 -0.00002 0.00019 0.00001 0.00019 2.83721 R22 2.83019 -0.00002 0.00013 0.00002 0.00015 2.83034 R23 2.07480 0.00004 0.00016 0.00001 0.00017 2.07498 R24 2.08310 0.00009 0.00020 0.00003 0.00023 2.08332 R25 2.08523 0.00003 0.00003 0.00001 0.00004 2.08527 R26 2.07755 0.00005 0.00013 0.00001 0.00013 2.07768 R27 2.08405 0.00006 0.00010 0.00002 0.00012 2.08417 R28 2.07704 0.00007 0.00006 0.00003 0.00009 2.07713 R29 2.07963 0.00004 -0.00007 -0.00019 -0.00026 2.07937 R30 2.07581 0.00009 0.00026 0.00012 0.00039 2.07620 R31 2.08275 0.00003 0.00005 0.00001 0.00006 2.08281 R32 2.08089 0.00002 0.00008 -0.00003 0.00005 2.08094 R33 2.07858 0.00006 0.00011 -0.00004 0.00007 2.07865 R34 2.08467 0.00005 0.00002 0.00000 0.00003 2.08470 R35 2.07924 0.00005 0.00013 0.00004 0.00017 2.07940 R36 2.07617 0.00007 0.00012 -0.00002 0.00010 2.07626 R37 2.08547 0.00002 0.00005 0.00002 0.00007 2.08554 A1 1.78506 0.00002 0.00011 0.00015 0.00026 1.78532 A2 1.85954 0.00006 0.00176 0.00007 0.00183 1.86136 A3 1.83144 -0.00006 -0.00058 -0.00004 -0.00062 1.83082 A4 2.44469 -0.00005 -0.00050 -0.00011 -0.00061 2.44408 A5 2.30519 -0.00006 -0.00029 -0.00017 -0.00046 2.30472 A6 1.68453 -0.00005 -0.00015 -0.00031 -0.00046 1.68407 A7 1.44572 -0.00006 -0.00024 -0.00001 -0.00025 1.44547 A8 1.87272 -0.00005 -0.00079 0.00007 -0.00072 1.87200 A9 1.52583 0.00002 -0.00051 -0.00020 -0.00070 1.52513 A10 1.52091 0.00002 -0.00048 -0.00020 -0.00068 1.52023 A11 2.09340 0.00003 -0.00027 -0.00003 -0.00030 2.09310 A12 2.52776 0.00001 -0.00079 -0.00017 -0.00096 2.52681 A13 2.06321 -0.00000 -0.00058 -0.00039 -0.00098 2.06223 A14 2.46360 0.00001 -0.00045 -0.00002 -0.00047 2.46312 A15 1.87389 -0.00002 -0.00085 0.00003 -0.00082 1.87308 A16 1.44568 0.00001 -0.00020 -0.00004 -0.00024 1.44544 A17 1.66192 0.00004 0.00088 0.00022 0.00111 1.66302 A18 2.27650 0.00004 0.00072 0.00023 0.00095 2.27745 A19 1.03137 0.00000 0.00003 0.00005 0.00008 1.03146 A20 1.02807 -0.00002 -0.00030 -0.00006 -0.00035 1.02772 A21 1.04780 -0.00001 -0.00018 0.00014 -0.00004 1.04776 A22 1.03174 -0.00000 -0.00019 -0.00014 -0.00032 1.03142 A23 1.02269 -0.00000 -0.00021 0.00003 -0.00018 1.02251 A24 2.12804 0.00002 0.00023 0.00006 0.00030 2.12833 A25 1.80726 -0.00007 -0.00001 -0.00006 -0.00007 1.80719 A26 1.82332 -0.00007 -0.00063 0.00009 -0.00054 1.82278 A27 2.13855 0.00004 -0.00019 -0.00023 -0.00042 2.13813 A28 2.14951 0.00000 0.00008 0.00021 0.00029 2.14979 A29 1.89184 0.00001 -0.00006 0.00002 -0.00004 1.89180 A30 2.21663 0.00000 0.00010 0.00027 0.00037 2.21700 A31 2.17458 -0.00001 -0.00005 -0.00029 -0.00034 2.17424 A32 2.17960 -0.00002 0.00008 0.00024 0.00032 2.17992 A33 1.86796 -0.00002 0.00004 0.00001 0.00004 1.86800 A34 2.19401 0.00000 -0.00006 0.00014 0.00008 2.19408 A35 2.21165 0.00002 -0.00008 -0.00020 -0.00028 2.21137 A36 2.09526 -0.00003 -0.00130 -0.00113 -0.00244 2.09283 A37 1.89310 0.00001 -0.00001 0.00003 0.00002 1.89312 A38 2.20882 -0.00003 -0.00124 -0.00109 -0.00234 2.20648 A39 2.18000 0.00002 0.00121 0.00104 0.00225 2.18225 A40 2.11475 0.00001 -0.00077 -0.00041 -0.00117 2.11358 A41 1.87614 0.00001 -0.00002 -0.00018 -0.00020 1.87594 A42 2.20830 -0.00000 0.00064 0.00063 0.00127 2.20957 A43 2.19814 -0.00001 -0.00056 -0.00044 -0.00099 2.19714 A44 2.21764 0.00001 -0.00033 0.00014 -0.00019 2.21745 A45 1.89300 -0.00000 0.00010 0.00013 0.00023 1.89323 A46 2.18458 0.00002 -0.00054 -0.00050 -0.00105 2.18353 A47 2.20327 -0.00002 0.00050 0.00039 0.00089 2.20416 A48 1.94597 0.00001 -0.00010 -0.00004 -0.00014 1.94583 A49 1.94178 0.00001 0.00019 0.00011 0.00030 1.94208 A50 1.91475 0.00001 -0.00022 -0.00006 -0.00029 1.91446 A51 1.88255 -0.00001 0.00005 0.00006 0.00011 1.88266 A52 1.89370 -0.00001 0.00009 0.00004 0.00013 1.89383 A53 1.88327 -0.00000 -0.00000 -0.00011 -0.00011 1.88316 A54 1.94039 0.00000 0.00010 0.00012 0.00022 1.94061 A55 1.92207 0.00002 -0.00028 -0.00008 -0.00036 1.92171 A56 1.94522 0.00000 -0.00009 -0.00005 -0.00014 1.94508 A57 1.88016 -0.00001 0.00005 0.00001 0.00006 1.88022 A58 1.88634 -0.00001 0.00021 0.00012 0.00033 1.88667 A59 1.88753 -0.00001 0.00002 -0.00013 -0.00011 1.88742 A60 1.93655 0.00002 -0.00001 0.00013 0.00012 1.93667 A61 1.94673 -0.00001 -0.00056 -0.00036 -0.00091 1.94581 A62 1.91766 0.00001 0.00047 0.00033 0.00080 1.91847 A63 1.88738 -0.00001 -0.00047 -0.00027 -0.00074 1.88663 A64 1.88358 -0.00001 0.00062 0.00030 0.00091 1.88449 A65 1.89013 -0.00000 -0.00003 -0.00013 -0.00015 1.88997 A66 1.93540 0.00001 -0.00035 -0.00023 -0.00059 1.93481 A67 1.93632 0.00003 0.00032 0.00027 0.00059 1.93691 A68 1.93584 -0.00001 0.00004 0.00014 0.00018 1.93602 A69 1.88737 -0.00001 -0.00006 -0.00016 -0.00022 1.88714 A70 1.88189 -0.00000 0.00016 0.00003 0.00019 1.88208 A71 1.88500 -0.00001 -0.00011 -0.00006 -0.00016 1.88484 A72 1.94290 -0.00001 -0.00054 -0.00013 -0.00067 1.94223 A73 1.95532 0.00002 0.00017 0.00023 0.00041 1.95573 A74 1.89666 0.00002 0.00021 -0.00002 0.00019 1.89685 A75 1.88996 -0.00001 -0.00007 0.00000 -0.00007 1.88989 A76 1.88927 0.00000 0.00014 -0.00007 0.00007 1.88934 A77 1.88790 -0.00003 0.00010 -0.00002 0.00008 1.88798 A78 1.76657 -0.00006 0.00079 0.00013 0.00092 1.76749 D1 -0.23629 0.00000 -0.00077 0.00055 -0.00021 -0.23651 D2 1.72657 -0.00002 -0.00096 0.00072 -0.00024 1.72632 D3 -1.81752 -0.00001 -0.00013 0.00073 0.00060 -1.81692 D4 -1.98856 -0.00004 0.00009 0.00075 0.00084 -1.98772 D5 -2.89289 0.00003 0.00028 0.00066 0.00095 -2.89194 D6 -2.85599 0.00002 0.00020 0.00086 0.00106 -2.85493 D7 -2.28538 0.00002 -0.00012 0.00096 0.00084 -2.28454 D8 0.20141 0.00003 0.00247 -0.00046 0.00202 0.20342 D9 -1.75162 -0.00003 0.00076 -0.00062 0.00014 -1.75147 D10 2.02923 -0.00003 0.00177 -0.00054 0.00123 2.03046 D11 2.65875 -0.00001 0.00184 -0.00060 0.00124 2.65999 D12 2.93220 -0.00002 0.00156 -0.00061 0.00095 2.93315 D13 2.30792 -0.00004 0.00151 -0.00103 0.00049 2.30840 D14 1.74406 -0.00003 0.00214 -0.00047 0.00166 1.74572 D15 1.20439 0.00004 -0.00001 -0.00004 -0.00005 1.20434 D16 -0.57622 0.00002 0.00001 -0.00014 -0.00013 -0.57635 D17 -2.57902 0.00006 0.00226 0.00002 0.00227 -2.57675 D18 -2.80216 0.00000 -0.00003 -0.00023 -0.00026 -2.80242 D19 2.75148 0.00001 0.00009 -0.00041 -0.00033 2.75116 D20 2.42717 0.00004 -0.00014 0.00054 0.00040 2.42757 D21 0.58086 -0.00000 0.00042 0.00059 0.00101 0.58187 D22 -1.29079 0.00004 0.00143 0.00058 0.00201 -1.28878 D23 -2.79127 -0.00002 -0.00008 0.00028 0.00020 -2.79108 D24 2.77212 -0.00002 0.00014 0.00032 0.00046 2.77258 D25 -2.04389 -0.00006 -0.00202 -0.00105 -0.00307 -2.04696 D26 1.65126 -0.00002 -0.00090 -0.00095 -0.00185 1.64940 D27 -0.19648 0.00003 0.00013 -0.00101 -0.00088 -0.19736 D28 2.80475 -0.00001 -0.00137 -0.00117 -0.00254 2.80221 D29 -2.76947 -0.00004 -0.00159 -0.00142 -0.00300 -2.77247 D30 -0.96043 -0.00002 0.00027 0.00074 0.00101 -0.95942 D31 -3.09414 0.00003 0.00111 0.00117 0.00228 -3.09186 D32 0.91320 0.00004 0.00216 0.00081 0.00297 0.91617 D33 -2.76742 0.00002 0.00085 0.00060 0.00145 -2.76597 D34 2.78166 -0.00001 0.00068 0.00071 0.00139 2.78305 D35 0.15961 -0.00002 0.00046 0.00076 0.00123 0.16083 D36 -1.58785 -0.00001 0.00044 0.00059 0.00103 -1.58682 D37 2.00370 0.00002 0.00265 0.00087 0.00352 2.00722 D38 -2.76145 -0.00004 0.00078 0.00065 0.00143 -2.76002 D39 2.78175 -0.00004 0.00058 0.00044 0.00101 2.78276 D40 0.85408 0.00004 -0.00095 -0.00060 -0.00155 0.85253 D41 -1.44919 -0.00002 0.00098 0.00009 0.00107 -1.44812 D42 -0.78853 -0.00003 -0.00210 0.00016 -0.00195 -0.79048 D43 1.41654 0.00005 0.00072 0.00024 0.00096 1.41750 D44 0.03519 -0.00000 -0.00019 -0.00009 -0.00029 0.03491 D45 3.03637 0.00001 -0.00092 -0.00052 -0.00144 3.03493 D46 -3.08887 0.00001 0.00014 -0.00029 -0.00016 -3.08902 D47 -0.08769 0.00002 -0.00059 -0.00072 -0.00131 -0.08900 D48 0.00801 0.00000 -0.00013 0.00003 -0.00010 0.00791 D49 -3.06381 -0.00001 -0.00088 -0.00031 -0.00118 -3.06499 D50 3.13260 -0.00001 -0.00045 0.00023 -0.00022 3.13238 D51 0.06077 -0.00002 -0.00120 -0.00010 -0.00130 0.05947 D52 1.34060 -0.00004 0.00606 0.00434 0.01041 1.35101 D53 -0.76181 -0.00004 0.00594 0.00422 0.01016 -0.75165 D54 -2.84436 -0.00004 0.00597 0.00432 0.01029 -2.83406 D55 -0.20540 -0.00002 0.00660 0.00467 0.01127 -0.19413 D56 -2.30780 -0.00001 0.00648 0.00454 0.01102 -2.29678 D57 1.89284 -0.00002 0.00651 0.00465 0.01115 1.90399 D58 2.95641 -0.00000 0.00699 0.00443 0.01142 2.96782 D59 0.85401 0.00000 0.00686 0.00430 0.01117 0.86517 D60 -1.22854 -0.00001 0.00689 0.00441 0.01130 -1.21724 D61 -0.06531 0.00000 0.00044 0.00012 0.00057 -0.06474 D62 3.12851 0.00002 0.00119 0.00077 0.00196 3.13047 D63 -3.06464 -0.00000 0.00118 0.00052 0.00169 -3.06295 D64 0.12918 0.00001 0.00192 0.00117 0.00308 0.13226 D65 -1.02356 0.00001 0.00074 0.00019 0.00093 -1.02263 D66 -3.10610 0.00000 0.00080 0.00015 0.00095 -3.10515 D67 1.08221 0.00000 0.00102 0.00039 0.00141 1.08361 D68 0.63972 -0.00001 0.00137 0.00125 0.00262 0.64234 D69 -1.44282 -0.00001 0.00143 0.00121 0.00264 -1.44018 D70 2.74548 -0.00001 0.00164 0.00146 0.00310 2.74858 D71 -2.66961 0.00000 0.00051 0.00077 0.00128 -2.66833 D72 1.53103 -0.00000 0.00057 0.00073 0.00130 1.53233 D73 -0.56385 -0.00000 0.00079 0.00097 0.00176 -0.56209 D74 0.07043 -0.00000 -0.00053 -0.00011 -0.00064 0.06979 D75 -3.10705 -0.00001 0.00126 0.00034 0.00161 -3.10544 D76 -3.12232 -0.00002 -0.00134 -0.00083 -0.00218 -3.12449 D77 -0.01661 -0.00003 0.00045 -0.00037 0.00007 -0.01654 D78 0.82647 0.00005 0.02135 0.01872 0.04007 0.86655 D79 -1.27900 0.00006 0.02234 0.01922 0.04155 -1.23745 D80 2.90800 0.00006 0.02242 0.01939 0.04180 2.94980 D81 2.35670 0.00001 0.01940 0.01768 0.03708 2.39378 D82 0.25123 0.00002 0.02038 0.01818 0.03856 0.28979 D83 -1.84496 0.00002 0.02046 0.01834 0.03881 -1.80615 D84 -0.72448 0.00003 0.02031 0.01847 0.03879 -0.68569 D85 -2.82995 0.00004 0.02129 0.01897 0.04027 -2.78968 D86 1.35705 0.00005 0.02138 0.01914 0.04051 1.39756 D87 -0.04841 -0.00000 0.00040 0.00005 0.00045 -0.04796 D88 3.02247 0.00001 0.00111 0.00035 0.00145 3.02392 D89 3.12880 0.00001 -0.00140 -0.00043 -0.00183 3.12696 D90 -0.08351 0.00002 -0.00070 -0.00013 -0.00083 -0.08434 D91 1.01378 0.00002 0.00377 0.00299 0.00676 1.02054 D92 -1.08392 0.00001 0.00387 0.00317 0.00704 -1.07688 D93 3.10426 0.00002 0.00376 0.00297 0.00673 3.11100 D94 2.58034 0.00001 0.00250 0.00240 0.00491 2.58525 D95 0.48264 0.00000 0.00261 0.00258 0.00519 0.48783 D96 -1.61236 0.00001 0.00250 0.00239 0.00488 -1.60748 D97 -0.60353 0.00000 0.00463 0.00295 0.00758 -0.59595 D98 -2.70123 -0.00001 0.00473 0.00313 0.00786 -2.69336 D99 1.48696 -0.00000 0.00462 0.00293 0.00756 1.49451 D100 0.99604 0.00003 -0.00001 0.00023 0.00022 0.99626 D101 -1.12311 0.00004 0.00034 0.00016 0.00050 -1.12262 D102 3.07511 0.00005 -0.00003 0.00005 0.00002 3.07513 D103 -0.62475 0.00002 0.00129 0.00039 0.00168 -0.62307 D104 -2.74391 0.00003 0.00164 0.00031 0.00196 -2.74195 D105 1.45432 0.00003 0.00127 0.00021 0.00148 1.45580 D106 2.59891 0.00001 0.00044 0.00001 0.00045 2.59936 D107 0.47976 0.00001 0.00079 -0.00006 0.00073 0.48049 D108 -1.60520 0.00002 0.00042 -0.00017 0.00025 -1.60495 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.068060 0.001800 NO RMS Displacement 0.009582 0.001200 NO Predicted change in Energy=-4.337770D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.135687 -2.127526 10.807539 2 16 0 1.456496 0.148258 10.883561 3 16 0 3.359631 0.990451 11.023610 4 16 0 4.945648 -1.687088 10.533637 5 16 0 3.254816 -2.906144 10.394704 6 8 0 0.718179 -2.612804 12.380399 7 6 0 0.636801 -2.598635 8.531986 8 6 0 0.377744 -3.766050 9.356330 9 6 0 -0.722536 -3.432048 10.228103 10 6 0 -1.076441 -2.057737 10.007883 11 6 0 -0.253152 -1.565177 8.926597 12 6 0 1.648485 -2.477603 7.425459 13 6 0 1.006927 -5.118123 9.183284 14 6 0 -1.352787 -4.329510 11.248813 15 6 0 -2.138071 -1.279928 10.730457 16 6 0 -0.371717 -0.229305 8.259777 17 1 0 2.338296 -3.331853 7.415954 18 1 0 2.248952 -1.559099 7.531200 19 1 0 1.131112 -2.434296 6.451748 20 1 0 2.057753 -5.030537 8.871981 21 1 0 0.472483 -5.688183 8.404963 22 1 0 0.974372 -5.698861 10.115944 23 1 0 -1.547220 -3.785211 12.185146 24 1 0 -0.709172 -5.189099 11.481106 25 1 0 -2.315436 -4.710436 10.870663 26 1 0 -1.859140 -0.217743 10.811517 27 1 0 -2.290649 -1.672181 11.746726 28 1 0 -3.101039 -1.336489 10.195209 29 1 0 0.606652 0.128323 7.905212 30 1 0 -0.793920 0.530962 8.931272 31 1 0 -1.040587 -0.327756 7.387484 32 16 0 4.416242 0.026970 9.570480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.299542 0.000000 3 S 3.835935 2.085863 0.000000 4 S 3.845102 3.957919 3.150355 0.000000 5 S 2.295078 3.578031 3.948413 2.089094 0.000000 6 O 1.698145 3.226313 4.669217 4.705207 3.234743 7 C 2.376756 3.707725 5.148158 4.837736 3.227736 8 C 2.316300 4.337966 5.856260 5.154986 3.177295 9 C 2.343185 4.242216 6.070866 5.938564 4.015427 10 C 2.353259 3.471166 5.477398 6.056348 4.430486 11 C 2.404798 3.112630 4.897030 5.442882 4.032291 12 C 3.438602 4.346318 5.282245 4.599670 3.402993 13 C 3.405650 5.552281 6.799757 5.395273 3.378371 14 C 3.352008 5.298668 7.110526 6.867615 4.897496 15 C 3.382582 3.870926 5.955274 7.098140 5.642742 16 C 3.516618 3.220118 4.800993 5.964054 4.987497 17 H 3.794670 4.991297 5.721942 4.384459 3.145503 18 H 3.506688 3.844656 4.464386 4.037719 3.320534 19 H 4.366583 5.139692 6.131649 5.636562 4.503295 20 H 3.608886 5.588191 6.525081 4.720136 2.874837 21 H 4.346319 6.416836 7.732858 6.367827 4.409103 22 H 3.641257 5.916965 7.159624 5.660372 3.616268 23 H 3.441469 5.117481 6.945020 7.020465 5.199807 24 H 3.637365 5.790903 7.412915 6.718539 4.701633 25 H 4.311109 6.150979 8.045489 7.872582 5.874496 26 H 3.551940 3.336554 5.360997 6.967161 5.792562 27 H 3.581785 4.254427 6.287938 7.337287 5.839760 28 H 4.353221 4.842461 6.916730 8.061428 6.549848 29 H 3.713790 3.097289 4.248125 5.388063 4.734800 30 H 3.783030 3.003709 4.673435 6.358456 5.508865 31 H 4.435326 4.322565 5.858413 6.897903 5.843111 32 S 4.115120 3.240215 2.038703 2.036158 3.260585 6 7 8 9 10 6 O 0.000000 7 C 3.849299 0.000000 8 C 3.254362 1.452416 0.000000 9 C 2.716469 2.327914 1.442969 0.000000 10 C 3.026152 2.325089 2.336131 1.436133 0.000000 11 C 3.737614 1.419778 2.329495 2.323671 1.445544 12 C 5.043331 1.504180 2.646345 3.793088 3.777621 13 C 4.072044 2.628498 1.501305 2.631641 3.792934 14 C 2.918298 3.786229 2.625588 1.498167 2.603311 15 C 3.557672 3.777853 3.794517 2.624447 1.501386 16 C 4.883489 2.589388 3.777921 3.775572 2.625961 17 H 5.271388 2.162920 2.792374 4.157753 4.472347 18 H 5.193100 2.163617 3.420987 4.428426 4.176222 19 H 5.945695 2.144468 3.282945 4.323468 4.202520 20 H 4.466418 2.837049 2.157765 3.481987 4.466652 21 H 5.032139 3.096521 2.146781 3.137205 4.260124 22 H 3.836293 3.497753 2.160726 2.833816 4.180346 23 H 2.558260 4.418539 3.421703 2.152869 2.818914 24 H 3.079506 4.149633 2.778692 2.158107 3.480044 25 H 3.985246 4.317964 3.230833 2.141142 3.052263 26 H 3.852309 4.134565 4.439787 3.458902 2.155000 27 H 3.215487 4.445540 4.149530 2.803984 2.155581 28 H 4.581535 4.281444 4.325322 3.170130 2.157380 29 H 5.249144 2.798224 4.162246 4.454077 3.468845 30 H 4.905729 3.464212 4.474124 4.170409 2.817848 31 H 5.765753 3.046376 4.208312 4.219823 3.140161 32 S 5.342258 4.717674 5.544577 6.229311 5.891255 11 12 13 14 15 11 C 0.000000 12 C 2.588854 0.000000 13 C 3.778507 3.236339 0.000000 14 C 3.774046 5.201464 3.233662 0.000000 15 C 2.624538 5.166764 5.197740 3.191444 0.000000 16 C 1.497751 3.135627 5.162758 5.168028 3.213732 17 H 3.481206 1.098031 2.843723 5.413891 5.935840 18 H 2.864907 1.102448 4.115660 5.870974 5.436833 19 H 2.965878 1.103478 3.831402 5.724807 5.507039 20 H 4.165572 2.962667 1.099462 4.215750 5.926714 21 H 4.218748 3.556717 1.102897 3.642127 5.626334 22 H 4.473110 4.250840 1.099168 2.928170 5.439843 23 H 4.149856 5.880220 4.160708 1.100357 2.956631 24 H 4.457161 5.418398 2.868801 1.098678 4.229284 25 H 4.233800 5.706807 3.748539 1.102178 3.437950 26 H 2.819166 5.373621 5.905862 4.165843 1.101186 27 H 3.480800 5.902443 5.414771 2.861625 1.099975 28 H 3.126041 5.615304 5.674515 3.622795 1.103176 29 H 2.156486 2.847180 5.414692 5.906890 4.183143 30 H 2.164774 4.157437 5.934536 5.413641 2.884983 31 H 2.126060 3.443021 5.510429 5.569683 3.645076 32 S 4.975215 4.305169 6.184281 7.421416 6.783255 16 17 18 19 20 16 C 0.000000 17 H 4.204999 0.000000 18 H 3.027720 1.778741 0.000000 19 H 3.223268 1.786784 1.783467 0.000000 20 H 5.415621 2.254826 3.726275 3.668331 0.000000 21 H 5.525677 3.164125 4.579153 3.851834 1.778675 22 H 5.930713 3.840958 5.044113 4.910019 1.779836 23 H 5.425384 6.168303 6.405131 6.470725 5.052101 24 H 5.923715 5.409425 6.126104 6.022460 3.806383 25 H 5.538529 5.957577 6.474301 6.048662 4.818918 26 H 2.953631 6.232656 5.425508 5.732565 6.501295 27 H 4.233557 6.552650 6.196081 6.350280 6.200912 28 H 3.524337 6.425893 5.980711 5.755847 6.481516 29 H 1.100373 3.900101 2.384204 2.992429 5.445564 30 H 1.098711 5.198876 3.948117 4.318164 6.250265 31 H 1.103619 4.521312 3.515384 3.166921 5.824053 32 S 4.970732 4.499059 3.372154 5.155230 5.623943 21 22 23 24 25 21 H 0.000000 22 H 1.783105 0.000000 23 H 4.689380 3.781809 0.000000 24 H 3.332874 2.226622 1.780140 0.000000 25 H 3.848137 3.517019 1.781590 1.783772 0.000000 26 H 6.415114 6.209289 3.835489 5.146374 4.516193 27 H 5.910207 5.434515 2.282497 3.865273 3.162134 28 H 5.908662 5.970389 3.517163 4.713508 3.529437 29 H 5.839478 6.243287 6.186497 6.541666 6.383266 30 H 6.368559 6.583388 5.457518 6.263220 5.792106 31 H 5.662052 6.352427 5.935338 6.363980 5.741574 32 S 7.040926 6.702920 7.545335 7.558289 8.333605 26 27 28 29 30 26 H 0.000000 27 H 1.782192 0.000000 28 H 1.781500 1.782310 0.000000 29 H 3.827075 5.137451 4.597470 0.000000 30 H 2.287045 3.875670 3.226098 1.782280 0.000000 31 H 3.522235 4.730024 3.625787 1.785902 1.783683 32 S 6.401600 7.252968 7.665430 4.158890 5.273366 31 32 31 H 0.000000 32 S 5.887978 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.435530 0.014632 -0.520523 2 16 0 0.979530 -1.788707 -0.337586 3 16 0 3.051349 -1.583163 -0.464646 4 16 0 3.079796 1.565785 -0.374878 5 16 0 1.003875 1.789086 -0.304164 6 8 0 -1.008846 0.022987 -2.118940 7 6 0 -1.147060 0.461061 1.702852 8 6 0 -1.938036 1.229065 0.757317 9 6 0 -2.707683 0.284225 -0.015393 10 6 0 -2.332781 -1.043123 0.384698 11 6 0 -1.394720 -0.918663 1.477469 12 6 0 -0.231664 1.001263 2.767179 13 6 0 -2.070988 2.724333 0.736955 14 6 0 -3.681728 0.610961 -1.105798 15 6 0 -2.850379 -2.330612 -0.188561 16 6 0 -0.843785 -2.039071 2.304762 17 1 0 -0.060492 2.078575 2.641597 18 1 0 0.748965 0.498032 2.744467 19 1 0 -0.677215 0.831022 3.762250 20 1 0 -1.122918 3.211304 1.006843 21 1 0 -2.833608 3.047102 1.465387 22 1 0 -2.370864 3.087635 -0.256150 23 1 0 -3.560376 -0.072228 -1.959796 24 1 0 -3.548546 1.639057 -1.469630 25 1 0 -4.713180 0.507491 -0.731370 26 1 0 -2.077102 -3.113867 -0.154441 27 1 0 -3.158560 -2.199406 -1.236299 28 1 0 -3.723298 -2.692588 0.380634 29 1 0 0.175423 -1.814366 2.653393 30 1 0 -0.817143 -2.987083 1.750028 31 1 0 -1.489356 -2.175903 3.189347 32 16 0 3.457749 -0.045670 0.810998 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4310250 0.2278386 0.2057344 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2278.9623972413 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39831 LenP2D= 82984. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.45D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000667 -0.000003 -0.000043 Ang= -0.08 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 21067500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 2296 2154. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2485. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2484 110. Error on total polarization charges = 0.01952 SCF Done: E(RMN15L) = -2534.03267608 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39831 LenP2D= 82984. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000334681 -0.000154990 0.000049893 2 16 -0.000192487 -0.000193226 -0.000060135 3 16 -0.000027933 0.000156123 0.000249144 4 16 -0.000048858 -0.000629013 0.000284856 5 16 0.000463026 0.000133578 0.000037413 6 8 0.000069127 0.000060925 0.000012919 7 6 0.000022019 0.000263240 0.000001128 8 6 -0.000075367 -0.000119112 -0.000033436 9 6 -0.000109050 0.000114793 -0.000070527 10 6 0.000097035 0.000160827 0.000240940 11 6 0.000209319 0.000005554 -0.000265952 12 6 -0.000061179 -0.000146152 0.000041058 13 6 -0.000028447 0.000109451 0.000007287 14 6 0.000097559 0.000047952 0.000015027 15 6 0.000047506 -0.000025156 -0.000074973 16 6 -0.000031195 -0.000090832 0.000112716 17 1 0.000026287 0.000036941 0.000025779 18 1 -0.000014413 0.000030959 -0.000031042 19 1 0.000007567 -0.000067998 -0.000022364 20 1 0.000007420 -0.000012134 0.000009337 21 1 -0.000002144 -0.000044424 0.000010916 22 1 0.000012243 -0.000032882 0.000050913 23 1 -0.000051482 0.000000571 -0.000008880 24 1 0.000043603 0.000002518 0.000056284 25 1 0.000016628 -0.000046199 0.000001591 26 1 -0.000025377 -0.000015305 -0.000006323 27 1 -0.000010927 0.000023993 0.000007760 28 1 -0.000026878 -0.000002913 -0.000005220 29 1 -0.000005544 -0.000007650 -0.000047638 30 1 0.000010305 0.000029061 -0.000006551 31 1 -0.000051064 0.000017417 0.000024576 32 16 -0.000032619 0.000394084 -0.000606495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629013 RMS 0.000144194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615418 RMS 0.000060190 Search for a local minimum. Step number 17 out of a maximum of 192 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 10 11 12 13 14 15 16 17 DE= -1.04D-05 DEPred=-4.34D-06 R= 2.39D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 4.0363D+00 3.7867D-01 Trust test= 2.39D+00 RLast= 1.26D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00311 0.00385 0.00767 0.00827 Eigenvalues --- 0.00901 0.01097 0.01974 0.02020 0.02321 Eigenvalues --- 0.02894 0.03047 0.03970 0.04187 0.04291 Eigenvalues --- 0.04388 0.04781 0.04885 0.05120 0.05733 Eigenvalues --- 0.05776 0.05794 0.05799 0.05815 0.05822 Eigenvalues --- 0.05924 0.05963 0.05970 0.06063 0.06559 Eigenvalues --- 0.06937 0.08241 0.08626 0.08742 0.09553 Eigenvalues --- 0.10040 0.13509 0.15909 0.15971 0.15992 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16003 0.16007 0.16011 0.16014 Eigenvalues --- 0.16037 0.16089 0.16383 0.17633 0.18782 Eigenvalues --- 0.20306 0.20645 0.21980 0.22227 0.22653 Eigenvalues --- 0.23432 0.23814 0.27608 0.31102 0.31373 Eigenvalues --- 0.32450 0.32773 0.33117 0.33427 0.33946 Eigenvalues --- 0.34482 0.36794 0.38548 0.40779 0.51665 Eigenvalues --- 0.54983 0.57463 0.57534 0.57634 0.57661 Eigenvalues --- 0.57678 0.57737 0.57780 0.57846 0.57865 Eigenvalues --- 0.57928 0.57987 0.58024 0.58158 0.58500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.34834928D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.11855 -2.00000 0.88145 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01178978 RMS(Int)= 0.00026714 Iteration 2 RMS(Cart)= 0.00027659 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34550 -0.00017 -0.00200 -0.00055 -0.00255 4.34296 R2 4.33707 0.00025 0.00072 -0.00008 0.00064 4.33771 R3 3.20903 -0.00002 0.00009 -0.00001 0.00008 3.20911 R4 4.49142 -0.00000 0.00089 0.00169 0.00259 4.49401 R5 4.37717 -0.00002 -0.00038 -0.00107 -0.00146 4.37572 R6 4.42798 -0.00007 -0.00044 -0.00264 -0.00308 4.42490 R7 4.44702 -0.00004 0.00044 0.00002 0.00046 4.44747 R8 4.54441 0.00000 0.00208 0.00176 0.00384 4.54825 R9 3.94171 0.00011 0.00177 0.00089 0.00266 3.94437 R10 3.85259 0.00029 -0.00015 -0.00059 -0.00074 3.85185 R11 3.94781 -0.00025 -0.00098 0.00020 -0.00078 3.94704 R12 3.84778 0.00062 0.00088 -0.00081 0.00006 3.84784 R13 2.74467 0.00005 0.00030 -0.00009 0.00020 2.74487 R14 2.68299 -0.00004 -0.00030 -0.00031 -0.00061 2.68238 R15 2.84249 -0.00004 -0.00003 0.00004 0.00002 2.84250 R16 2.72682 -0.00001 -0.00013 0.00007 -0.00005 2.72676 R17 2.83705 -0.00003 -0.00003 -0.00004 -0.00007 2.83699 R18 2.71390 0.00002 0.00000 0.00022 0.00023 2.71412 R19 2.83112 -0.00002 -0.00001 0.00009 0.00008 2.83120 R20 2.73168 0.00006 0.00027 0.00032 0.00059 2.73227 R21 2.83721 -0.00004 -0.00005 0.00014 0.00008 2.83729 R22 2.83034 -0.00007 -0.00008 -0.00003 -0.00011 2.83023 R23 2.07498 -0.00002 0.00006 0.00008 0.00015 2.07512 R24 2.08332 0.00002 0.00016 0.00007 0.00022 2.08355 R25 2.08527 0.00001 0.00006 0.00001 0.00006 2.08533 R26 2.07768 0.00001 0.00009 0.00006 0.00015 2.07784 R27 2.08417 0.00002 0.00012 0.00006 0.00018 2.08436 R28 2.07713 0.00005 0.00015 0.00007 0.00022 2.07735 R29 2.07937 -0.00001 -0.00002 -0.00034 -0.00036 2.07901 R30 2.07620 0.00004 0.00022 0.00028 0.00051 2.07671 R31 2.08281 0.00001 0.00006 0.00004 0.00010 2.08292 R32 2.08094 -0.00002 0.00001 -0.00002 -0.00001 2.08093 R33 2.07865 0.00000 0.00009 -0.00003 0.00006 2.07871 R34 2.08470 0.00003 0.00009 -0.00000 0.00009 2.08479 R35 2.07940 0.00001 0.00011 0.00008 0.00019 2.07960 R36 2.07626 0.00002 0.00011 -0.00001 0.00011 2.07637 R37 2.08554 0.00000 0.00004 0.00004 0.00009 2.08562 A1 1.78532 0.00001 0.00017 0.00013 0.00030 1.78562 A2 1.86136 -0.00002 0.00075 0.00077 0.00152 1.86288 A3 1.83082 -0.00003 -0.00032 -0.00012 -0.00044 1.83038 A4 2.44408 -0.00002 -0.00043 -0.00028 -0.00071 2.44337 A5 2.30472 -0.00005 -0.00093 -0.00069 -0.00162 2.30310 A6 1.68407 -0.00007 -0.00091 -0.00091 -0.00182 1.68225 A7 1.44547 -0.00005 -0.00041 -0.00026 -0.00067 1.44480 A8 1.87200 -0.00003 -0.00039 -0.00026 -0.00064 1.87136 A9 1.52513 0.00003 -0.00012 -0.00075 -0.00087 1.52426 A10 1.52023 0.00004 0.00030 -0.00029 0.00002 1.52024 A11 2.09310 0.00005 0.00052 0.00024 0.00077 2.09387 A12 2.52681 0.00005 -0.00005 -0.00052 -0.00058 2.52623 A13 2.06223 0.00001 -0.00051 -0.00123 -0.00175 2.06049 A14 2.46312 0.00004 -0.00021 -0.00009 -0.00030 2.46282 A15 1.87308 0.00002 -0.00049 -0.00034 -0.00083 1.87224 A16 1.44544 0.00003 0.00001 0.00006 0.00007 1.44551 A17 1.66302 0.00003 0.00075 0.00118 0.00193 1.66495 A18 2.27745 0.00004 0.00071 0.00122 0.00192 2.27937 A19 1.03146 0.00001 -0.00001 0.00013 0.00012 1.03158 A20 1.02772 0.00001 -0.00017 -0.00011 -0.00028 1.02744 A21 1.04776 0.00002 -0.00005 0.00023 0.00018 1.04793 A22 1.03142 0.00001 -0.00025 -0.00020 -0.00045 1.03097 A23 1.02251 0.00001 -0.00017 0.00007 -0.00010 1.02240 A24 2.12833 0.00002 0.00028 0.00028 0.00056 2.12890 A25 1.80719 -0.00003 -0.00040 -0.00004 -0.00044 1.80676 A26 1.82278 -0.00004 -0.00027 -0.00039 -0.00066 1.82212 A27 2.13813 0.00003 -0.00005 -0.00040 -0.00045 2.13768 A28 2.14979 0.00002 0.00049 0.00043 0.00092 2.15071 A29 1.89180 0.00002 -0.00004 -0.00002 -0.00006 1.89174 A30 2.21700 -0.00001 -0.00040 0.00002 -0.00038 2.21662 A31 2.17424 -0.00000 0.00042 0.00001 0.00043 2.17467 A32 2.17992 -0.00000 -0.00021 0.00020 -0.00001 2.17991 A33 1.86800 -0.00002 0.00004 0.00006 0.00011 1.86811 A34 2.19408 0.00000 0.00006 0.00021 0.00027 2.19436 A35 2.21137 0.00002 -0.00013 -0.00035 -0.00048 2.21090 A36 2.09283 -0.00002 -0.00111 -0.00223 -0.00334 2.08949 A37 1.89312 0.00003 -0.00003 0.00007 0.00004 1.89315 A38 2.20648 -0.00003 -0.00096 -0.00226 -0.00323 2.20325 A39 2.18225 0.00001 0.00094 0.00213 0.00307 2.18532 A40 2.11358 0.00002 0.00013 -0.00072 -0.00059 2.11299 A41 1.87594 -0.00003 -0.00003 -0.00032 -0.00035 1.87559 A42 2.20957 0.00002 0.00032 0.00126 0.00159 2.21116 A43 2.19714 0.00001 -0.00032 -0.00090 -0.00122 2.19592 A44 2.21745 0.00001 -0.00002 -0.00016 -0.00017 2.21728 A45 1.89323 0.00001 0.00002 0.00025 0.00027 1.89350 A46 2.18353 0.00003 0.00037 -0.00056 -0.00019 2.18334 A47 2.20416 -0.00003 -0.00032 0.00037 0.00004 2.20419 A48 1.94583 0.00001 -0.00004 -0.00012 -0.00015 1.94567 A49 1.94208 0.00000 0.00012 0.00017 0.00029 1.94237 A50 1.91446 0.00002 0.00008 -0.00015 -0.00007 1.91439 A51 1.88266 -0.00001 -0.00011 0.00008 -0.00003 1.88263 A52 1.89383 -0.00002 -0.00008 0.00007 -0.00001 1.89382 A53 1.88316 -0.00001 0.00003 -0.00005 -0.00002 1.88314 A54 1.94061 0.00001 0.00012 0.00017 0.00029 1.94090 A55 1.92171 0.00004 0.00009 -0.00020 -0.00011 1.92160 A56 1.94508 0.00001 -0.00003 -0.00011 -0.00014 1.94494 A57 1.88022 -0.00002 -0.00002 0.00004 0.00002 1.88023 A58 1.88667 -0.00001 -0.00000 0.00027 0.00027 1.88693 A59 1.88742 -0.00002 -0.00017 -0.00017 -0.00033 1.88709 A60 1.93667 0.00003 0.00021 0.00027 0.00047 1.93714 A61 1.94581 -0.00001 -0.00032 -0.00084 -0.00116 1.94466 A62 1.91847 0.00001 0.00027 0.00064 0.00091 1.91938 A63 1.88663 -0.00001 -0.00022 -0.00061 -0.00083 1.88581 A64 1.88449 -0.00002 0.00017 0.00076 0.00092 1.88542 A65 1.88997 -0.00001 -0.00010 -0.00021 -0.00030 1.88967 A66 1.93481 0.00002 -0.00003 -0.00049 -0.00052 1.93429 A67 1.93691 0.00003 0.00029 0.00058 0.00088 1.93779 A68 1.93602 -0.00000 -0.00001 0.00018 0.00017 1.93620 A69 1.88714 -0.00002 -0.00010 -0.00029 -0.00039 1.88675 A70 1.88208 -0.00001 -0.00001 0.00010 0.00009 1.88217 A71 1.88484 -0.00001 -0.00016 -0.00010 -0.00026 1.88458 A72 1.94223 0.00002 -0.00005 -0.00044 -0.00050 1.94173 A73 1.95573 0.00002 0.00016 0.00032 0.00047 1.95620 A74 1.89685 0.00001 0.00017 0.00010 0.00027 1.89712 A75 1.88989 -0.00002 -0.00009 -0.00004 -0.00013 1.88976 A76 1.88934 -0.00001 0.00010 0.00007 0.00016 1.88950 A77 1.88798 -0.00003 -0.00029 0.00001 -0.00028 1.88770 A78 1.76749 -0.00015 -0.00029 0.00040 0.00011 1.76760 D1 -0.23651 0.00003 0.00140 0.00040 0.00181 -0.23470 D2 1.72632 0.00000 0.00132 0.00045 0.00177 1.72809 D3 -1.81692 0.00000 0.00155 0.00119 0.00274 -1.81418 D4 -1.98772 -0.00003 0.00088 0.00084 0.00172 -1.98600 D5 -2.89194 0.00001 0.00167 0.00099 0.00266 -2.88928 D6 -2.85493 0.00001 0.00194 0.00152 0.00346 -2.85147 D7 -2.28454 0.00003 0.00201 0.00172 0.00372 -2.28082 D8 0.20342 -0.00001 -0.00089 0.00100 0.00012 0.20354 D9 -1.75147 0.00002 -0.00165 0.00019 -0.00146 -1.75294 D10 2.03046 -0.00003 -0.00124 0.00072 -0.00051 2.02995 D11 2.65999 -0.00002 -0.00121 0.00065 -0.00057 2.65942 D12 2.93315 -0.00002 -0.00161 0.00019 -0.00142 2.93173 D13 2.30840 -0.00006 -0.00251 -0.00120 -0.00370 2.30470 D14 1.74572 -0.00005 -0.00137 0.00052 -0.00085 1.74487 D15 1.20434 0.00006 0.00156 0.00095 0.00251 1.20685 D16 -0.57635 0.00004 0.00141 0.00102 0.00243 -0.57392 D17 -2.57675 0.00003 0.00233 0.00250 0.00483 -2.57191 D18 -2.80242 0.00001 0.00065 0.00019 0.00083 -2.80159 D19 2.75116 0.00001 0.00061 -0.00009 0.00052 2.75167 D20 2.42757 0.00006 0.00148 0.00157 0.00304 2.43062 D21 0.58187 0.00000 0.00095 0.00181 0.00276 0.58462 D22 -1.28878 0.00002 0.00128 0.00218 0.00346 -1.28532 D23 -2.79108 -0.00001 0.00010 0.00048 0.00057 -2.79050 D24 2.77258 -0.00002 0.00019 0.00057 0.00076 2.77334 D25 -2.04696 -0.00001 -0.00079 -0.00200 -0.00279 -2.04975 D26 1.64940 -0.00003 -0.00031 -0.00124 -0.00156 1.64785 D27 -0.19736 -0.00002 0.00011 -0.00099 -0.00088 -0.19824 D28 2.80221 -0.00001 -0.00097 -0.00245 -0.00342 2.79879 D29 -2.77247 -0.00003 -0.00127 -0.00286 -0.00413 -2.77660 D30 -0.95942 0.00001 0.00061 0.00164 0.00225 -0.95717 D31 -3.09186 0.00005 0.00190 0.00350 0.00540 -3.08645 D32 0.91617 -0.00001 0.00136 0.00248 0.00384 0.92001 D33 -2.76597 0.00001 0.00043 0.00124 0.00167 -2.76430 D34 2.78305 -0.00000 0.00036 0.00139 0.00175 2.78480 D35 0.16083 0.00000 0.00022 0.00130 0.00153 0.16236 D36 -1.58682 0.00001 0.00022 0.00126 0.00148 -1.58534 D37 2.00722 -0.00006 0.00095 0.00223 0.00318 2.01040 D38 -2.76002 -0.00004 -0.00045 0.00076 0.00031 -2.75971 D39 2.78276 -0.00004 -0.00059 0.00037 -0.00022 2.78254 D40 0.85253 0.00008 -0.00094 -0.00142 -0.00236 0.85017 D41 -1.44812 -0.00002 0.00001 0.00063 0.00064 -1.44748 D42 -0.79048 -0.00004 0.00015 -0.00143 -0.00128 -0.79175 D43 1.41750 0.00004 0.00079 0.00100 0.00178 1.41928 D44 0.03491 -0.00000 -0.00031 -0.00009 -0.00040 0.03451 D45 3.03493 0.00001 -0.00049 -0.00068 -0.00116 3.03376 D46 -3.08902 0.00000 0.00047 -0.00042 0.00005 -3.08897 D47 -0.08900 0.00002 0.00030 -0.00101 -0.00072 -0.08972 D48 0.00791 0.00000 0.00057 -0.00021 0.00036 0.00828 D49 -3.06499 -0.00000 -0.00038 -0.00111 -0.00149 -3.06648 D50 3.13238 -0.00000 -0.00020 0.00012 -0.00008 3.13230 D51 0.05947 -0.00001 -0.00115 -0.00078 -0.00193 0.05754 D52 1.35101 -0.00005 -0.00249 0.00588 0.00340 1.35440 D53 -0.75165 -0.00004 -0.00240 0.00575 0.00335 -0.74830 D54 -2.83406 -0.00004 -0.00256 0.00580 0.00324 -2.83082 D55 -0.19413 -0.00003 -0.00197 0.00684 0.00487 -0.18925 D56 -2.29678 -0.00003 -0.00188 0.00671 0.00482 -2.29196 D57 1.90399 -0.00003 -0.00204 0.00676 0.00472 1.90871 D58 2.96782 -0.00003 -0.00106 0.00645 0.00539 2.97322 D59 0.86517 -0.00002 -0.00097 0.00632 0.00535 0.87052 D60 -1.21724 -0.00003 -0.00113 0.00637 0.00524 -1.21201 D61 -0.06474 -0.00000 -0.00006 0.00035 0.00028 -0.06446 D62 3.13047 0.00002 0.00087 0.00159 0.00245 3.13292 D63 -3.06295 -0.00002 0.00009 0.00089 0.00098 -3.06197 D64 0.13226 0.00000 0.00103 0.00213 0.00315 0.13541 D65 -1.02263 -0.00000 -0.00033 0.00032 -0.00001 -1.02264 D66 -3.10515 -0.00001 -0.00044 0.00029 -0.00015 -3.10530 D67 1.08361 -0.00001 -0.00028 0.00070 0.00043 1.08404 D68 0.64234 -0.00000 0.00017 0.00210 0.00227 0.64461 D69 -1.44018 -0.00001 0.00006 0.00207 0.00213 -1.43805 D70 2.74858 -0.00001 0.00023 0.00248 0.00271 2.75129 D71 -2.66833 0.00001 -0.00002 0.00144 0.00142 -2.66691 D72 1.53233 0.00000 -0.00013 0.00141 0.00128 1.53361 D73 -0.56209 0.00000 0.00004 0.00182 0.00186 -0.56023 D74 0.06979 0.00001 0.00041 -0.00049 -0.00008 0.06971 D75 -3.10544 -0.00002 -0.00014 0.00073 0.00059 -3.10485 D76 -3.12449 -0.00001 -0.00059 -0.00187 -0.00246 -3.12696 D77 -0.01654 -0.00004 -0.00113 -0.00065 -0.00179 -0.01833 D78 0.86655 0.00004 0.01405 0.03691 0.05096 0.91750 D79 -1.23745 0.00003 0.01441 0.03807 0.05247 -1.18498 D80 2.94980 0.00004 0.01456 0.03844 0.05300 3.00279 D81 2.39378 0.00002 0.01275 0.03464 0.04739 2.44117 D82 0.28979 0.00002 0.01311 0.03579 0.04890 0.33869 D83 -1.80615 0.00002 0.01326 0.03616 0.04943 -1.75673 D84 -0.68569 0.00004 0.01388 0.03616 0.05004 -0.63565 D85 -2.78968 0.00004 0.01423 0.03732 0.05155 -2.73813 D86 1.39756 0.00005 0.01439 0.03769 0.05208 1.44964 D87 -0.04796 -0.00001 -0.00061 0.00043 -0.00018 -0.04814 D88 3.02392 0.00001 0.00039 0.00130 0.00169 3.02561 D89 3.12696 0.00002 -0.00008 -0.00083 -0.00091 3.12605 D90 -0.08434 0.00003 0.00092 0.00003 0.00095 -0.08339 D91 1.02054 0.00002 0.00282 0.00559 0.00840 1.02894 D92 -1.07688 0.00001 0.00276 0.00590 0.00866 -1.06822 D93 3.11100 0.00001 0.00277 0.00552 0.00829 3.11929 D94 2.58525 0.00002 0.00267 0.00437 0.00704 2.59229 D95 0.48783 0.00001 0.00262 0.00467 0.00730 0.49513 D96 -1.60748 0.00002 0.00263 0.00429 0.00692 -1.60055 D97 -0.59595 -0.00001 0.00204 0.00582 0.00787 -0.58808 D98 -2.69336 -0.00002 0.00199 0.00613 0.00812 -2.68524 D99 1.49451 -0.00002 0.00200 0.00575 0.00775 1.50226 D100 0.99626 0.00005 0.00447 0.00170 0.00617 1.00244 D101 -1.12262 0.00005 0.00452 0.00185 0.00636 -1.11625 D102 3.07513 0.00006 0.00467 0.00158 0.00625 3.08138 D103 -0.62307 0.00001 0.00461 0.00207 0.00668 -0.61639 D104 -2.74195 0.00001 0.00465 0.00222 0.00687 -2.73508 D105 1.45580 0.00003 0.00481 0.00195 0.00675 1.46255 D106 2.59936 0.00000 0.00347 0.00103 0.00450 2.60386 D107 0.48049 -0.00000 0.00351 0.00117 0.00469 0.48517 D108 -1.60495 0.00001 0.00367 0.00090 0.00457 -1.60038 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000060 0.000300 YES Maximum Displacement 0.084101 0.001800 NO RMS Displacement 0.011789 0.001200 NO Predicted change in Energy=-3.962692D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.134751 -2.130196 10.809176 2 16 0 1.454195 0.144318 10.888159 3 16 0 3.358002 0.989079 11.024521 4 16 0 4.943791 -1.688076 10.532542 5 16 0 3.253990 -2.907803 10.393129 6 8 0 0.718879 -2.620459 12.380969 7 6 0 0.635845 -2.597807 8.531477 8 6 0 0.376171 -3.765313 9.355688 9 6 0 -0.723560 -3.430853 10.227931 10 6 0 -1.076948 -2.056238 10.007997 11 6 0 -0.253415 -1.564248 8.926220 12 6 0 1.647397 -2.477810 7.424703 13 6 0 1.003383 -5.118163 9.181877 14 6 0 -1.349070 -4.330777 11.249451 15 6 0 -2.136936 -1.275865 10.730309 16 6 0 -0.369881 -0.227646 8.260632 17 1 0 2.333237 -3.335311 7.412105 18 1 0 2.252337 -1.562376 7.532782 19 1 0 1.129548 -2.429113 6.451462 20 1 0 2.054821 -5.032222 8.871893 21 1 0 0.468749 -5.686510 8.402299 22 1 0 0.968315 -5.700002 10.113896 23 1 0 -1.587621 -3.776703 12.169483 24 1 0 -0.680506 -5.161292 11.515816 25 1 0 -2.286410 -4.754940 10.853982 26 1 0 -1.859044 -0.212837 10.803460 27 1 0 -2.285066 -1.661371 11.749848 28 1 0 -3.102131 -1.337143 10.199511 29 1 0 0.608505 0.125845 7.901677 30 1 0 -0.785625 0.534402 8.934227 31 1 0 -1.043384 -0.322716 7.391477 32 16 0 4.412090 0.025685 9.570049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.298194 0.000000 3 S 3.836548 2.087271 0.000000 4 S 3.844578 3.957450 3.150227 0.000000 5 S 2.295417 3.577674 3.949071 2.088683 0.000000 6 O 1.698188 3.226943 4.672653 4.704881 3.234326 7 C 2.378125 3.707141 5.146956 4.836348 3.227464 8 C 2.315530 4.335414 5.854961 5.153936 3.177019 9 C 2.341554 4.237967 6.068732 5.937081 4.015193 10 C 2.353502 3.467537 5.475040 6.054749 4.430633 11 C 2.406829 3.111966 4.895374 5.441191 4.032227 12 C 3.440682 4.348380 5.282441 4.598756 3.402585 13 C 3.404894 5.550525 6.799851 5.395980 3.379061 14 C 3.347502 5.292948 7.106898 6.862793 4.893497 15 C 3.382313 3.864978 5.950704 7.095472 5.642605 16 C 3.518336 3.220172 4.797563 5.960666 4.986303 17 H 3.798521 4.996347 5.727132 4.389249 3.149135 18 H 3.508016 3.848167 4.463705 4.032157 3.315881 19 H 4.367956 5.139281 6.128858 5.634962 4.503235 20 H 3.608510 5.587722 6.525960 4.720934 2.874947 21 H 4.345570 6.414760 7.732226 6.367999 4.409329 22 H 3.640690 5.915372 7.161260 5.663499 3.619207 23 H 3.460164 5.125314 6.962960 7.049914 5.229878 24 H 3.603060 5.753294 7.374143 6.683021 4.671071 25 H 4.312265 6.164091 8.054951 7.860330 5.858356 26 H 3.555153 3.333510 5.358269 6.966225 5.794336 27 H 3.577682 4.240883 6.276560 7.330683 5.837415 28 H 4.353366 4.840359 6.915582 8.060454 6.550171 29 H 3.717554 3.103966 4.249360 5.385765 4.733809 30 H 3.781978 2.997801 4.663229 6.349821 5.504149 31 H 4.437559 4.322362 5.855939 6.897592 5.844657 32 S 4.113904 3.240467 2.038312 2.036191 3.259448 6 7 8 9 10 6 O 0.000000 7 C 3.850455 0.000000 8 C 3.252763 1.452524 0.000000 9 C 2.715317 2.328069 1.442941 0.000000 10 C 3.028917 2.325311 2.336236 1.436252 0.000000 11 C 3.741154 1.419454 2.329272 2.323726 1.445857 12 C 5.044509 1.504189 2.646201 3.793127 3.777987 13 C 4.068619 2.628745 1.501269 2.631268 3.792840 14 C 2.912377 3.785560 2.623461 1.498209 2.605530 15 C 3.562063 3.777659 3.795081 2.625641 1.501430 16 C 4.887549 2.588919 3.777675 3.775697 2.626210 17 H 5.273214 2.162878 2.791509 4.157164 4.472588 18 H 5.193839 2.163921 3.419929 4.428431 4.177886 19 H 5.946790 2.144448 3.284438 4.324258 4.201976 20 H 4.462618 2.838266 2.158004 3.481755 4.467123 21 H 5.029219 3.095916 2.146746 3.137278 4.259849 22 H 3.832157 3.498314 2.160679 2.832751 4.179872 23 H 2.588739 4.423652 3.431334 2.153100 2.809414 24 H 3.026979 4.148557 2.780554 2.157526 3.474484 25 H 3.989920 4.311245 3.211477 2.141879 3.075952 26 H 3.864048 4.132126 4.439856 3.460663 2.154661 27 H 3.215875 4.445959 4.152198 2.808131 2.156273 28 H 4.583207 4.282999 4.325116 3.168916 2.157578 29 H 5.255324 2.795653 4.160437 4.453758 3.469701 30 H 4.908840 3.463165 4.473806 4.171423 2.819444 31 H 5.768903 3.048844 4.210075 4.219985 3.138854 32 S 5.342580 4.713954 5.541323 6.225380 5.886912 11 12 13 14 15 11 C 0.000000 12 C 2.588868 0.000000 13 C 3.778255 3.236337 0.000000 14 C 3.775122 5.200096 3.229377 0.000000 15 C 2.624033 5.166515 5.198317 3.197301 0.000000 16 C 1.497691 3.135510 5.162528 5.169868 3.212561 17 H 3.481376 1.098108 2.842387 5.410690 5.935844 18 H 2.867136 1.102566 4.113760 5.869226 5.438013 19 H 2.963951 1.103511 3.834328 5.725432 5.505309 20 H 4.166263 2.964013 1.099544 4.210853 5.927458 21 H 4.217707 3.555370 1.102993 3.639883 5.626990 22 H 4.472992 4.251521 1.099284 2.921393 5.440178 23 H 4.146543 5.887734 4.175956 1.100166 2.937203 24 H 4.452767 5.418248 2.878301 1.098946 4.223121 25 H 4.246157 5.693867 3.708181 1.102232 3.484481 26 H 2.815739 5.370404 5.906373 4.173298 1.101183 27 H 3.479930 5.902348 5.418282 2.872666 1.100008 28 H 3.128582 5.617713 5.673353 3.624561 1.103224 29 H 2.156157 2.843558 5.412436 5.907722 4.183706 30 H 2.165096 4.155921 5.934085 5.417351 2.886003 31 H 2.126239 3.447585 5.512812 5.571532 3.640350 32 S 4.970849 4.302734 6.182970 7.415532 6.777165 16 17 18 19 20 16 C 0.000000 17 H 4.205285 0.000000 18 H 3.031055 1.778878 0.000000 19 H 3.219912 1.786867 1.783574 0.000000 20 H 5.416343 2.255660 3.724522 3.672981 0.000000 21 H 5.524723 3.159895 4.576650 3.853966 1.778830 22 H 5.930601 3.841152 5.042897 4.913057 1.780168 23 H 5.418285 6.180664 6.414634 6.472617 5.071274 24 H 5.918917 5.409002 6.117052 6.032312 3.806443 25 H 5.558322 5.933212 6.467075 6.038247 4.780361 26 H 2.946829 6.231080 5.424210 5.725683 6.501982 27 H 4.230618 6.553381 6.195278 6.349953 6.203215 28 H 3.529225 6.426938 5.986026 5.757375 6.481538 29 H 1.100474 3.897946 2.385028 2.983692 5.444153 30 H 1.098767 5.197964 3.948384 4.314443 6.249745 31 H 1.103665 4.525232 3.523990 3.168938 5.828375 32 S 4.964473 4.502737 3.367035 5.150407 5.623749 21 22 23 24 25 21 H 0.000000 22 H 1.783062 0.000000 23 H 4.697627 3.802279 0.000000 24 H 3.360153 2.230292 1.779670 0.000000 25 H 3.803876 3.469021 1.782077 1.783836 0.000000 26 H 6.414460 6.211155 3.826334 5.136498 4.562445 27 H 5.915346 5.437956 2.266528 3.857308 3.220675 28 H 5.907465 5.967445 3.482238 4.713920 3.574223 29 H 5.835548 6.242105 6.186035 6.532792 6.396773 30 H 6.368370 6.582986 5.449376 6.254325 5.823655 31 H 5.663797 6.354030 5.920774 6.368177 5.760093 32 S 7.038661 6.703644 7.563844 7.524976 8.329031 26 27 28 29 30 26 H 0.000000 27 H 1.781964 0.000000 28 H 1.781596 1.782208 0.000000 29 H 3.824115 5.135691 4.603173 0.000000 30 H 2.281365 3.872656 3.235711 1.782323 0.000000 31 H 3.509844 4.725375 3.626645 1.786127 1.783583 32 S 6.395726 7.242208 7.662704 4.154606 5.261112 31 32 31 H 0.000000 32 S 5.884706 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.436173 0.015510 -0.521593 2 16 0 0.977745 -1.787359 -0.342156 3 16 0 3.051267 -1.582529 -0.465639 4 16 0 3.078668 1.566229 -0.373454 5 16 0 1.003236 1.789999 -0.301984 6 8 0 -1.010878 0.029098 -2.119521 7 6 0 -1.145750 0.458705 1.704515 8 6 0 -1.937731 1.226354 0.759367 9 6 0 -2.706502 0.281178 -0.013752 10 6 0 -2.330492 -1.046137 0.385839 11 6 0 -1.392353 -0.920830 1.478860 12 6 0 -0.230970 0.999929 2.768864 13 6 0 -2.073279 2.721365 0.739966 14 6 0 -3.677960 0.612096 -1.105261 15 6 0 -2.845079 -2.335075 -0.186988 16 6 0 -0.838696 -2.040899 2.304685 17 1 0 -0.065292 2.078519 2.646245 18 1 0 0.752205 0.501580 2.743016 19 1 0 -0.673994 0.824503 3.764199 20 1 0 -1.125584 3.210158 1.008204 21 1 0 -2.835205 3.042395 1.470037 22 1 0 -2.376196 3.084464 -0.252418 23 1 0 -3.590192 -0.099210 -1.939950 24 1 0 -3.508391 1.623402 -1.500470 25 1 0 -4.709309 0.560146 -0.719858 26 1 0 -2.072175 -3.118317 -0.145111 27 1 0 -3.146211 -2.207837 -1.237296 28 1 0 -3.721976 -2.695029 0.377450 29 1 0 0.178368 -1.811789 2.657012 30 1 0 -0.805324 -2.987418 1.747660 31 1 0 -1.486326 -2.183651 3.186884 32 16 0 3.455236 -0.046217 0.811573 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4307371 0.2279757 0.2058916 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2279.2224891889 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39831 LenP2D= 82988. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.46D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000434 -0.000129 -0.000173 Ang= -0.06 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 21003948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1068. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 1632 1222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1068. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1415 362. Error on total polarization charges = 0.01952 SCF Done: E(RMN15L) = -2534.03269035 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39831 LenP2D= 82988. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000612826 -0.000546215 -0.000146538 2 16 0.000059021 0.000180846 0.000082879 3 16 -0.000283653 0.000071508 0.000242673 4 16 -0.000007139 -0.000634423 0.000292850 5 16 0.000408326 0.000118067 0.000031386 6 8 0.000096218 0.000156899 0.000015124 7 6 0.000022033 0.000162975 -0.000027954 8 6 -0.000015499 -0.000085800 -0.000108795 9 6 -0.000004622 0.000098954 -0.000010310 10 6 0.000169777 0.000224626 0.000326046 11 6 0.000241054 0.000012238 -0.000171776 12 6 0.000002933 -0.000105355 0.000030276 13 6 -0.000018313 0.000054550 0.000009683 14 6 0.000053345 0.000014480 0.000070129 15 6 -0.000015489 -0.000016458 -0.000051004 16 6 -0.000027744 -0.000024817 0.000084788 17 1 -0.000000095 0.000077289 0.000032637 18 1 -0.000072786 -0.000028786 -0.000041187 19 1 0.000021782 -0.000078025 0.000004187 20 1 -0.000034569 -0.000015985 0.000025298 21 1 0.000023801 -0.000019606 0.000044514 22 1 0.000012173 -0.000006781 0.000015592 23 1 -0.000022946 -0.000030200 -0.000051996 24 1 -0.000002583 0.000046561 0.000028753 25 1 0.000034762 -0.000027647 0.000017332 26 1 -0.000028420 -0.000049058 0.000004363 27 1 0.000000336 0.000038024 -0.000050162 28 1 0.000014732 0.000013798 0.000002170 29 1 -0.000049522 -0.000010315 -0.000025524 30 1 0.000019618 -0.000028513 -0.000047913 31 1 -0.000012699 0.000007555 0.000028607 32 16 0.000028994 0.000429617 -0.000656127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656127 RMS 0.000165207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659254 RMS 0.000064861 Search for a local minimum. Step number 18 out of a maximum of 192 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 14 15 16 17 18 DE= -1.43D-05 DEPred=-3.96D-06 R= 3.60D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 4.0363D+00 4.7061D-01 Trust test= 3.60D+00 RLast= 1.57D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00024 0.00229 0.00390 0.00767 0.00792 Eigenvalues --- 0.00901 0.01094 0.01958 0.01994 0.02313 Eigenvalues --- 0.02903 0.03109 0.03980 0.04140 0.04287 Eigenvalues --- 0.04387 0.04796 0.04884 0.05111 0.05734 Eigenvalues --- 0.05781 0.05790 0.05798 0.05817 0.05821 Eigenvalues --- 0.05916 0.05964 0.05970 0.06062 0.06532 Eigenvalues --- 0.07157 0.08265 0.08663 0.09042 0.09717 Eigenvalues --- 0.10165 0.12762 0.15903 0.15974 0.15992 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16015 Eigenvalues --- 0.16029 0.16075 0.16326 0.17546 0.18842 Eigenvalues --- 0.20411 0.20923 0.21967 0.22355 0.22856 Eigenvalues --- 0.23376 0.23727 0.25671 0.31128 0.31396 Eigenvalues --- 0.32418 0.32756 0.33111 0.33386 0.33643 Eigenvalues --- 0.34393 0.36751 0.38459 0.39056 0.51630 Eigenvalues --- 0.54993 0.57471 0.57548 0.57638 0.57664 Eigenvalues --- 0.57705 0.57747 0.57778 0.57860 0.57866 Eigenvalues --- 0.57920 0.57972 0.58019 0.58155 0.58571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.99017956D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.55591 -2.00000 0.44409 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01816528 RMS(Int)= 0.00063059 Iteration 2 RMS(Cart)= 0.00065283 RMS(Int)= 0.00000545 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34296 0.00012 -0.00330 0.00086 -0.00245 4.34051 R2 4.33771 0.00023 0.00133 0.00046 0.00179 4.33950 R3 3.20911 -0.00005 0.00005 -0.00002 0.00003 3.20914 R4 4.49401 -0.00001 0.00340 0.00123 0.00462 4.49863 R5 4.37572 -0.00003 -0.00168 -0.00070 -0.00240 4.37332 R6 4.42490 -0.00012 -0.00403 -0.00242 -0.00646 4.41844 R7 4.44747 -0.00010 -0.00012 -0.00185 -0.00196 4.44551 R8 4.54825 -0.00005 0.00468 0.00052 0.00520 4.55344 R9 3.94437 -0.00012 0.00328 -0.00053 0.00275 3.94712 R10 3.85185 0.00035 -0.00047 0.00037 -0.00010 3.85176 R11 3.94704 -0.00019 -0.00144 -0.00017 -0.00161 3.94543 R12 3.84784 0.00066 0.00069 0.00034 0.00103 3.84888 R13 2.74487 0.00002 0.00029 -0.00008 0.00021 2.74509 R14 2.68238 -0.00002 -0.00076 -0.00021 -0.00097 2.68141 R15 2.84250 -0.00005 -0.00006 -0.00006 -0.00012 2.84238 R16 2.72676 0.00002 -0.00013 0.00014 0.00002 2.72678 R17 2.83699 -0.00003 -0.00013 -0.00002 -0.00015 2.83684 R18 2.71412 0.00005 0.00032 0.00022 0.00053 2.71466 R19 2.83120 0.00000 0.00009 0.00015 0.00024 2.83144 R20 2.73227 0.00007 0.00080 0.00027 0.00108 2.73335 R21 2.83729 -0.00003 0.00004 0.00004 0.00008 2.83737 R22 2.83023 -0.00005 -0.00024 0.00005 -0.00019 2.83003 R23 2.07512 -0.00007 0.00015 -0.00008 0.00007 2.07520 R24 2.08355 -0.00006 0.00025 -0.00012 0.00013 2.08368 R25 2.08533 -0.00002 0.00008 -0.00005 0.00003 2.08537 R26 2.07784 -0.00004 0.00018 -0.00004 0.00014 2.07798 R27 2.08436 -0.00002 0.00023 -0.00005 0.00018 2.08454 R28 2.07735 0.00001 0.00030 -0.00001 0.00029 2.07764 R29 2.07901 -0.00007 -0.00044 -0.00027 -0.00071 2.07830 R30 2.07671 -0.00003 0.00062 0.00003 0.00065 2.07736 R31 2.08292 -0.00002 0.00013 -0.00001 0.00012 2.08304 R32 2.08093 -0.00006 -0.00003 -0.00008 -0.00012 2.08082 R33 2.07871 -0.00006 0.00006 -0.00012 -0.00005 2.07866 R34 2.08479 -0.00001 0.00013 -0.00007 0.00007 2.08486 R35 2.07960 -0.00004 0.00022 -0.00004 0.00018 2.07978 R36 2.07637 -0.00005 0.00012 -0.00013 -0.00001 2.07636 R37 2.08562 -0.00003 0.00011 -0.00003 0.00008 2.08570 A1 1.78562 0.00000 0.00035 -0.00006 0.00029 1.78591 A2 1.86288 -0.00009 0.00155 -0.00043 0.00112 1.86401 A3 1.83038 0.00002 -0.00040 0.00060 0.00020 1.83058 A4 2.44337 0.00002 -0.00084 0.00035 -0.00049 2.44287 A5 2.30310 -0.00002 -0.00231 -0.00073 -0.00305 2.30006 A6 1.68225 -0.00005 -0.00262 -0.00104 -0.00367 1.67858 A7 1.44480 -0.00001 -0.00093 0.00002 -0.00090 1.44390 A8 1.87136 -0.00001 -0.00068 0.00007 -0.00062 1.87074 A9 1.52426 0.00002 -0.00104 -0.00054 -0.00158 1.52268 A10 1.52024 0.00003 0.00033 0.00028 0.00061 1.52085 A11 2.09387 0.00005 0.00133 0.00084 0.00217 2.09605 A12 2.52623 0.00006 -0.00047 0.00011 -0.00038 2.52585 A13 2.06049 -0.00000 -0.00228 -0.00112 -0.00340 2.05709 A14 2.46282 0.00007 -0.00026 0.00019 -0.00008 2.46274 A15 1.87224 0.00006 -0.00093 -0.00004 -0.00097 1.87127 A16 1.44551 0.00005 0.00022 0.00025 0.00048 1.44599 A17 1.66495 0.00003 0.00251 0.00100 0.00352 1.66848 A18 2.27937 0.00006 0.00257 0.00122 0.00378 2.28315 A19 1.03158 0.00002 0.00015 0.00017 0.00033 1.03191 A20 1.02744 0.00003 -0.00028 0.00017 -0.00011 1.02732 A21 1.04793 0.00004 0.00029 0.00042 0.00071 1.04865 A22 1.03097 0.00002 -0.00056 -0.00005 -0.00061 1.03036 A23 1.02240 0.00003 -0.00008 0.00022 0.00013 1.02254 A24 2.12890 0.00002 0.00074 0.00017 0.00090 2.12980 A25 1.80676 0.00003 -0.00065 0.00021 -0.00044 1.80631 A26 1.82212 0.00001 -0.00079 0.00027 -0.00052 1.82160 A27 2.13768 0.00001 -0.00051 0.00009 -0.00042 2.13726 A28 2.15071 0.00003 0.00130 0.00046 0.00176 2.15247 A29 1.89174 0.00002 -0.00008 -0.00002 -0.00010 1.89164 A30 2.21662 -0.00001 -0.00075 -0.00010 -0.00084 2.21578 A31 2.17467 -0.00001 0.00082 0.00012 0.00094 2.17561 A32 2.17991 0.00001 -0.00016 -0.00012 -0.00028 2.17964 A33 1.86811 -0.00002 0.00014 0.00005 0.00020 1.86831 A34 2.19436 0.00000 0.00039 0.00032 0.00071 2.19506 A35 2.21090 0.00002 -0.00062 -0.00034 -0.00096 2.20993 A36 2.08949 -0.00001 -0.00412 -0.00099 -0.00511 2.08438 A37 1.89315 0.00003 0.00005 0.00001 0.00006 1.89321 A38 2.20325 -0.00003 -0.00398 -0.00110 -0.00510 2.19815 A39 2.18532 0.00000 0.00378 0.00106 0.00485 2.19017 A40 2.11299 0.00003 -0.00040 0.00009 -0.00030 2.11269 A41 1.87559 -0.00005 -0.00045 -0.00026 -0.00071 1.87489 A42 2.21116 0.00002 0.00191 0.00067 0.00258 2.21374 A43 2.19592 0.00002 -0.00146 -0.00043 -0.00189 2.19403 A44 2.21728 0.00002 -0.00018 0.00032 0.00014 2.21742 A45 1.89350 0.00002 0.00033 0.00020 0.00052 1.89402 A46 2.18334 0.00002 0.00017 -0.00013 0.00003 2.18337 A47 2.20419 -0.00004 -0.00033 -0.00004 -0.00038 2.20382 A48 1.94567 0.00001 -0.00018 -0.00002 -0.00019 1.94548 A49 1.94237 -0.00001 0.00031 -0.00001 0.00030 1.94267 A50 1.91439 0.00002 0.00002 0.00001 0.00002 1.91441 A51 1.88263 -0.00001 -0.00010 0.00003 -0.00007 1.88256 A52 1.89382 -0.00002 -0.00007 -0.00001 -0.00008 1.89374 A53 1.88314 -0.00001 0.00001 -0.00000 0.00001 1.88315 A54 1.94090 0.00001 0.00036 0.00011 0.00047 1.94137 A55 1.92160 0.00004 -0.00000 0.00007 0.00007 1.92167 A56 1.94494 0.00000 -0.00016 -0.00015 -0.00031 1.94463 A57 1.88023 -0.00002 -0.00000 0.00003 0.00003 1.88026 A58 1.88693 -0.00001 0.00027 0.00005 0.00031 1.88725 A59 1.88709 -0.00002 -0.00047 -0.00011 -0.00058 1.88651 A60 1.93714 0.00003 0.00068 0.00015 0.00083 1.93797 A61 1.94466 -0.00001 -0.00140 -0.00052 -0.00192 1.94274 A62 1.91938 0.00001 0.00106 0.00041 0.00147 1.92085 A63 1.88581 -0.00001 -0.00095 -0.00032 -0.00127 1.88453 A64 1.88542 -0.00002 0.00103 0.00043 0.00146 1.88687 A65 1.88967 -0.00001 -0.00041 -0.00014 -0.00055 1.88912 A66 1.93429 0.00002 -0.00055 -0.00017 -0.00072 1.93357 A67 1.93779 0.00002 0.00110 0.00025 0.00136 1.93914 A68 1.93620 -0.00000 0.00019 0.00002 0.00021 1.93641 A69 1.88675 -0.00002 -0.00051 -0.00021 -0.00072 1.88604 A70 1.88217 -0.00001 0.00006 0.00002 0.00008 1.88225 A71 1.88458 -0.00000 -0.00033 0.00007 -0.00026 1.88432 A72 1.94173 0.00003 -0.00047 0.00001 -0.00046 1.94127 A73 1.95620 0.00001 0.00055 0.00008 0.00063 1.95683 A74 1.89712 0.00001 0.00033 0.00002 0.00036 1.89747 A75 1.88976 -0.00001 -0.00017 -0.00004 -0.00021 1.88955 A76 1.88950 -0.00001 0.00023 -0.00004 0.00019 1.88969 A77 1.88770 -0.00002 -0.00048 -0.00004 -0.00052 1.88718 A78 1.76760 -0.00016 -0.00023 -0.00023 -0.00046 1.76714 D1 -0.23470 0.00005 0.00290 0.00188 0.00479 -0.22991 D2 1.72809 -0.00000 0.00286 0.00177 0.00463 1.73272 D3 -1.81418 0.00002 0.00400 0.00234 0.00633 -1.80784 D4 -1.98600 -0.00001 0.00231 0.00135 0.00366 -1.98234 D5 -2.88928 -0.00002 0.00372 0.00144 0.00516 -2.88412 D6 -2.85147 0.00000 0.00491 0.00244 0.00735 -2.84412 D7 -2.28082 0.00005 0.00542 0.00302 0.00844 -2.27238 D8 0.20354 -0.00004 -0.00072 -0.00197 -0.00268 0.20085 D9 -1.75294 0.00006 -0.00234 -0.00149 -0.00383 -1.75676 D10 2.02995 -0.00001 -0.00135 -0.00147 -0.00282 2.02713 D11 2.65942 -0.00001 -0.00143 -0.00154 -0.00297 2.65645 D12 2.93173 -0.00000 -0.00263 -0.00211 -0.00475 2.92698 D13 2.30470 -0.00007 -0.00597 -0.00408 -0.01005 2.29465 D14 1.74487 -0.00005 -0.00206 -0.00220 -0.00426 1.74062 D15 1.20685 0.00006 0.00393 0.00150 0.00543 1.21229 D16 -0.57392 0.00005 0.00385 0.00170 0.00554 -0.56837 D17 -2.57191 0.00002 0.00651 0.00222 0.00873 -2.56318 D18 -2.80159 0.00001 0.00141 0.00028 0.00169 -2.79990 D19 2.75167 -0.00001 0.00095 -0.00007 0.00088 2.75255 D20 2.43062 0.00006 0.00456 0.00249 0.00705 2.43767 D21 0.58462 0.00002 0.00384 0.00214 0.00599 0.59061 D22 -1.28532 0.00002 0.00450 0.00199 0.00649 -1.27883 D23 -2.79050 0.00000 0.00080 0.00061 0.00141 -2.78909 D24 2.77334 -0.00002 0.00098 0.00054 0.00152 2.77486 D25 -2.04975 0.00004 -0.00298 0.00043 -0.00256 -2.05231 D26 1.64785 -0.00002 -0.00160 0.00022 -0.00137 1.64648 D27 -0.19824 -0.00004 -0.00098 -0.00002 -0.00100 -0.19924 D28 2.79879 -0.00002 -0.00420 -0.00119 -0.00539 2.79340 D29 -2.77660 -0.00003 -0.00509 -0.00148 -0.00657 -2.78317 D30 -0.95717 0.00005 0.00305 0.00186 0.00492 -0.95225 D31 -3.08645 0.00007 0.00740 0.00367 0.01107 -3.07539 D32 0.92001 -0.00005 0.00465 0.00143 0.00608 0.92609 D33 -2.76430 -0.00001 0.00196 0.00055 0.00251 -2.76179 D34 2.78480 0.00000 0.00210 0.00078 0.00288 2.78769 D35 0.16236 0.00003 0.00184 0.00145 0.00328 0.16565 D36 -1.58534 0.00004 0.00185 0.00146 0.00331 -1.58203 D37 2.01040 -0.00009 0.00338 0.00103 0.00443 2.01483 D38 -2.75971 -0.00002 -0.00015 0.00013 -0.00002 -2.75973 D39 2.78254 -0.00003 -0.00079 -0.00016 -0.00095 2.78159 D40 0.85017 0.00008 -0.00298 -0.00101 -0.00400 0.84618 D41 -1.44748 0.00000 0.00052 0.00003 0.00056 -1.44692 D42 -0.79175 -0.00003 -0.00112 0.00113 0.00001 -0.79174 D43 1.41928 -0.00001 0.00235 -0.00008 0.00227 1.42155 D44 0.03451 0.00000 -0.00049 0.00001 -0.00049 0.03402 D45 3.03376 0.00002 -0.00117 0.00017 -0.00101 3.03275 D46 -3.08897 0.00000 0.00014 -0.00037 -0.00023 -3.08920 D47 -0.08972 0.00002 -0.00054 -0.00021 -0.00075 -0.09046 D48 0.00828 0.00001 0.00061 0.00016 0.00077 0.00905 D49 -3.06648 0.00001 -0.00179 -0.00023 -0.00202 -3.06850 D50 3.13230 0.00001 -0.00003 0.00053 0.00050 3.13280 D51 0.05754 0.00001 -0.00242 0.00013 -0.00229 0.05524 D52 1.35440 -0.00004 0.00066 -0.00164 -0.00098 1.35343 D53 -0.74830 -0.00004 0.00070 -0.00166 -0.00097 -0.74926 D54 -2.83082 -0.00004 0.00047 -0.00165 -0.00118 -2.83201 D55 -0.18925 -0.00004 0.00258 -0.00102 0.00156 -0.18770 D56 -2.29196 -0.00004 0.00261 -0.00104 0.00157 -2.29039 D57 1.90871 -0.00004 0.00239 -0.00104 0.00135 1.91005 D58 2.97322 -0.00004 0.00332 -0.00146 0.00187 2.97509 D59 0.87052 -0.00004 0.00336 -0.00148 0.00188 0.87240 D60 -1.21201 -0.00004 0.00313 -0.00147 0.00166 -1.21034 D61 -0.06446 -0.00001 0.00019 -0.00018 0.00001 -0.06445 D62 3.13292 0.00000 0.00295 0.00041 0.00334 3.13626 D63 -3.06197 -0.00002 0.00077 -0.00041 0.00036 -3.06161 D64 0.13541 -0.00001 0.00353 0.00018 0.00369 0.13910 D65 -1.02264 -0.00001 -0.00044 -0.00027 -0.00070 -1.02334 D66 -3.10530 -0.00002 -0.00066 -0.00042 -0.00108 -3.10638 D67 1.08404 -0.00002 0.00004 -0.00023 -0.00019 1.08385 D68 0.64461 0.00001 0.00237 0.00092 0.00329 0.64790 D69 -1.43805 -0.00000 0.00214 0.00077 0.00292 -1.43514 D70 2.75129 -0.00000 0.00284 0.00096 0.00380 2.75509 D71 -2.66691 0.00002 0.00164 0.00116 0.00280 -2.66411 D72 1.53361 0.00001 0.00142 0.00101 0.00243 1.53604 D73 -0.56023 0.00001 0.00212 0.00119 0.00331 -0.55692 D74 0.06971 0.00001 0.00015 0.00026 0.00042 0.07013 D75 -3.10485 -0.00003 0.00021 -0.00041 -0.00020 -3.10505 D76 -3.12696 -0.00000 -0.00287 -0.00040 -0.00329 -3.13024 D77 -0.01833 -0.00004 -0.00282 -0.00108 -0.00390 -0.02223 D78 0.91750 0.00001 0.06149 0.01705 0.07852 0.99603 D79 -1.18498 0.00001 0.06318 0.01771 0.08087 -1.10411 D80 3.00279 0.00002 0.06389 0.01795 0.08182 3.08461 D81 2.44117 0.00002 0.05727 0.01639 0.07368 2.51484 D82 0.33869 0.00002 0.05896 0.01705 0.07602 0.41471 D83 -1.75673 0.00002 0.05967 0.01729 0.07697 -1.67976 D84 -0.63565 0.00003 0.06064 0.01713 0.07778 -0.55787 D85 -2.73813 0.00003 0.06233 0.01778 0.08012 -2.65801 D86 1.44964 0.00004 0.06304 0.01802 0.08107 1.53071 D87 -0.04814 -0.00001 -0.00047 -0.00027 -0.00074 -0.04888 D88 3.02561 -0.00001 0.00198 0.00013 0.00211 3.02772 D89 3.12605 0.00003 -0.00061 0.00037 -0.00024 3.12581 D90 -0.08339 0.00003 0.00185 0.00077 0.00262 -0.08077 D91 1.02894 0.00001 0.01007 0.00118 0.01126 1.04020 D92 -1.06822 0.00001 0.01035 0.00140 0.01174 -1.05647 D93 3.11929 0.00000 0.00991 0.00112 0.01103 3.13031 D94 2.59229 0.00002 0.00877 0.00112 0.00990 2.60218 D95 0.49513 0.00001 0.00905 0.00134 0.01038 0.50551 D96 -1.60055 0.00001 0.00861 0.00106 0.00967 -1.59089 D97 -0.58808 -0.00003 0.00887 0.00034 0.00921 -0.57887 D98 -2.68524 -0.00003 0.00914 0.00055 0.00970 -2.67554 D99 1.50226 -0.00004 0.00870 0.00028 0.00898 1.51124 D100 1.00244 0.00005 0.00951 0.00072 0.01023 1.01267 D101 -1.11625 0.00004 0.00968 0.00071 0.01038 -1.10587 D102 3.08138 0.00006 0.00971 0.00070 0.01041 3.09179 D103 -0.61639 -0.00000 0.00965 0.00010 0.00976 -0.60664 D104 -2.73508 -0.00001 0.00982 0.00009 0.00991 -2.72517 D105 1.46255 0.00000 0.00985 0.00008 0.00993 1.47248 D106 2.60386 -0.00001 0.00680 -0.00037 0.00643 2.61029 D107 0.48517 -0.00002 0.00697 -0.00039 0.00658 0.49176 D108 -1.60038 -0.00000 0.00700 -0.00040 0.00661 -1.59377 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.126561 0.001800 NO RMS Displacement 0.018161 0.001200 NO Predicted change in Energy=-9.847654D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.133030 -2.135572 10.812013 2 16 0 1.449184 0.137810 10.898801 3 16 0 3.353007 0.987345 11.027310 4 16 0 4.940391 -1.687106 10.527193 5 16 0 3.253449 -2.909591 10.390099 6 8 0 0.720093 -2.633990 12.382033 7 6 0 0.634604 -2.596978 8.530390 8 6 0 0.373445 -3.764571 9.354208 9 6 0 -0.725070 -3.428918 10.227542 10 6 0 -1.076539 -2.053322 10.008822 11 6 0 -0.252731 -1.562745 8.925852 12 6 0 1.646075 -2.479270 7.423386 13 6 0 0.997096 -5.118885 9.179657 14 6 0 -1.343795 -4.332808 11.249876 15 6 0 -2.134059 -1.268722 10.730264 16 6 0 -0.365837 -0.224802 8.262612 17 1 0 2.328974 -3.339150 7.409846 18 1 0 2.254317 -1.565989 7.531860 19 1 0 1.128034 -2.428106 6.450354 20 1 0 2.049511 -5.036006 8.871898 21 1 0 0.462177 -5.684791 8.398363 22 1 0 0.957849 -5.702022 10.110881 23 1 0 -1.650148 -3.768014 12.142453 24 1 0 -0.641006 -5.115757 11.568495 25 1 0 -2.238076 -4.821913 10.830244 26 1 0 -1.856715 -0.204959 10.793164 27 1 0 -2.277187 -1.644956 11.753942 28 1 0 -3.101893 -1.335284 10.204863 29 1 0 0.612298 0.122537 7.896736 30 1 0 -0.771454 0.539610 8.939684 31 1 0 -1.046631 -0.314271 7.398504 32 16 0 4.402015 0.026737 9.567403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.296900 0.000000 3 S 3.837611 2.088724 0.000000 4 S 3.844247 3.956885 3.150015 0.000000 5 S 2.296365 3.577821 3.949945 2.087831 0.000000 6 O 1.698206 3.227139 4.677775 4.706159 3.234447 7 C 2.380572 3.708365 5.145064 4.832689 3.227164 8 C 2.314261 4.332616 5.853013 5.152548 3.177811 9 C 2.338137 4.230782 6.064134 5.934740 4.015561 10 C 2.352462 3.460115 5.468441 6.050311 4.430278 11 C 2.409578 3.111419 4.890851 5.435832 4.031291 12 C 3.444436 4.355041 5.283872 4.594960 3.401501 13 C 3.403414 5.549116 6.800749 5.398382 3.381904 14 C 3.339795 5.283030 7.100247 6.856602 4.888702 15 C 3.381121 3.853098 5.940199 7.089719 5.642109 16 C 3.520950 3.221068 4.789849 5.951698 4.983324 17 H 3.801792 5.003607 5.731775 4.389373 3.149775 18 H 3.512992 3.858427 4.465961 4.025131 3.312561 19 H 4.371460 5.145458 6.128975 5.630609 4.502311 20 H 3.607839 5.589016 6.528833 4.723591 2.876810 21 H 4.344273 6.413193 7.732118 6.369286 4.411342 22 H 3.638934 5.913194 7.164095 5.670406 3.625659 23 H 3.490132 5.138871 6.992035 7.097496 5.277584 24 H 3.549785 5.693624 7.313883 6.632643 4.628451 25 H 4.310583 6.180570 8.065143 7.838957 5.831599 26 H 3.558960 3.325299 5.349543 6.961907 5.795798 27 H 3.571766 4.218454 6.257482 7.321210 5.835006 28 H 4.352433 4.833617 6.909179 8.056426 6.550048 29 H 3.724118 3.116569 4.249691 5.378336 4.731420 30 H 3.780115 2.988446 4.644332 6.332741 5.495501 31 H 4.440732 4.322678 5.849722 6.893315 5.846025 32 S 4.112286 3.241013 2.038262 2.036739 3.258536 6 7 8 9 10 6 O 0.000000 7 C 3.852769 0.000000 8 C 3.250554 1.452637 0.000000 9 C 2.713344 2.328339 1.442952 0.000000 10 C 3.032687 2.325797 2.336524 1.436535 0.000000 11 C 3.746884 1.418939 2.328867 2.323812 1.446427 12 C 5.046738 1.504124 2.645688 3.793080 3.778696 13 C 4.062838 2.629252 1.501192 2.630572 3.792777 14 C 2.902998 3.784544 2.620183 1.498333 2.609156 15 C 3.569101 3.777459 3.796099 2.627627 1.501474 16 C 4.894187 2.588398 3.777312 3.775760 2.626373 17 H 5.273367 2.162714 2.790273 4.156279 4.472757 18 H 5.197947 2.164132 3.419415 4.428764 4.179406 19 H 5.949254 2.144421 3.284496 4.324670 4.202773 20 H 4.456241 2.840326 2.158325 3.481207 4.467795 21 H 5.024295 3.095441 2.146802 3.137581 4.260140 22 H 3.824589 3.499105 2.160508 2.830693 4.178774 23 H 2.638457 4.431525 3.445177 2.153517 2.796708 24 H 2.945098 4.147471 2.785297 2.156536 3.464214 25 H 3.993222 4.300228 3.180675 2.143099 3.112716 26 H 3.881319 4.128992 4.440163 3.463302 2.154139 27 H 3.218132 4.447039 4.156602 2.814514 2.157258 28 H 4.586315 4.284524 4.324700 3.167508 2.157793 29 H 5.265733 2.792449 4.158231 4.453543 3.470942 30 H 4.913880 3.461604 4.473097 4.172523 2.821247 31 H 5.773905 3.052616 4.212596 4.219940 3.136711 32 S 5.343984 4.706661 5.536140 6.218065 5.876738 11 12 13 14 15 11 C 0.000000 12 C 2.588993 0.000000 13 C 3.777912 3.236237 0.000000 14 C 3.776871 5.197784 3.222343 0.000000 15 C 2.623309 5.166264 5.199257 3.206733 0.000000 16 C 1.497589 3.136035 5.162423 5.172607 3.210247 17 H 3.481248 1.098148 2.841406 5.405776 5.935529 18 H 2.868538 1.102636 4.113260 5.867311 5.438381 19 H 2.963688 1.103528 3.834909 5.724791 5.504820 20 H 4.167345 2.966117 1.099619 4.202832 5.928592 21 H 4.216704 3.553528 1.103090 3.636003 5.628487 22 H 4.472517 4.252343 1.099439 2.910261 5.440374 23 H 4.142766 5.898775 4.196536 1.099790 2.911169 24 H 4.445022 5.418832 2.896539 1.099291 4.210881 25 H 4.265030 5.672856 3.644033 1.102295 3.556119 26 H 2.811264 5.366325 5.907142 4.184592 1.101122 27 H 3.478977 5.902693 5.423658 2.889611 1.099980 28 H 3.131348 5.620367 5.671720 3.628789 1.103259 29 H 2.155813 2.839393 5.409848 5.909310 4.184131 30 H 2.165448 4.154184 5.933290 5.422640 2.886682 31 H 2.126443 3.455214 5.516670 5.574048 3.632369 32 S 4.960312 4.297916 6.182334 7.406124 6.763928 16 17 18 19 20 16 C 0.000000 17 H 4.205755 0.000000 18 H 3.032818 1.778921 0.000000 19 H 3.220322 1.786863 1.783651 0.000000 20 H 5.417824 2.257214 3.725408 3.676158 0.000000 21 H 5.524085 3.156601 4.574617 3.852804 1.778985 22 H 5.930276 3.841710 5.043703 4.913954 1.780557 23 H 5.408972 6.197976 6.430500 6.474074 5.098217 24 H 5.909825 5.410313 6.105585 6.045522 3.810103 25 H 5.588511 5.895393 6.454609 6.020336 4.718513 26 H 2.937143 6.228161 5.421171 5.719363 6.502991 27 H 4.226048 6.554250 6.194089 6.351134 6.206909 28 H 3.534334 6.428213 5.990589 5.760459 6.481444 29 H 1.100571 3.894523 2.383376 2.977210 5.443077 30 H 1.098762 5.195944 3.945986 4.314181 6.248995 31 H 1.103707 4.532629 3.532822 3.177492 5.835389 32 S 4.949561 4.503526 3.360479 5.144045 5.625777 21 22 23 24 25 21 H 0.000000 22 H 1.782893 0.000000 23 H 4.706820 3.830054 0.000000 24 H 3.404490 2.241580 1.778821 0.000000 25 H 3.734966 3.392051 1.782766 1.783814 0.000000 26 H 6.414117 6.213291 3.815575 5.118108 4.632826 27 H 5.923200 5.442875 2.247553 3.841607 3.308747 28 H 5.906289 5.963115 3.432200 4.712477 3.646076 29 H 5.830885 6.240779 6.187177 6.518613 6.416984 30 H 6.368519 6.581805 5.439252 6.237856 5.871212 31 H 5.667336 6.356319 5.898952 6.372412 5.789234 32 S 7.036372 6.706439 7.593398 7.475405 8.318353 26 27 28 29 30 26 H 0.000000 27 H 1.781427 0.000000 28 H 1.781629 1.782045 0.000000 29 H 3.820023 5.133341 4.609545 0.000000 30 H 2.273228 3.867765 3.247592 1.782262 0.000000 31 H 3.491691 4.717503 3.625221 1.786359 1.783276 32 S 6.381839 7.224074 7.653110 4.142736 5.236587 31 32 31 H 0.000000 32 S 5.874364 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.437842 0.016623 -0.523514 2 16 0 0.975374 -1.785717 -0.349905 3 16 0 3.050782 -1.581362 -0.466900 4 16 0 3.076579 1.567104 -0.371549 5 16 0 1.002037 1.791680 -0.301675 6 8 0 -1.015324 0.035513 -2.120405 7 6 0 -1.142920 0.457917 1.707012 8 6 0 -1.937974 1.222340 0.761654 9 6 0 -2.704369 0.274310 -0.010348 10 6 0 -2.324096 -1.051884 0.389948 11 6 0 -1.385809 -0.922025 1.483066 12 6 0 -0.229303 1.004062 2.769753 13 6 0 -2.079385 2.716708 0.740647 14 6 0 -3.673179 0.608813 -1.103288 15 6 0 -2.833131 -2.344727 -0.179139 16 6 0 -0.826405 -2.039775 2.307975 17 1 0 -0.068928 2.083369 2.646042 18 1 0 0.756311 0.510440 2.743174 19 1 0 -0.670280 0.827426 3.765802 20 1 0 -1.132797 3.210041 1.004759 21 1 0 -2.840258 3.035886 1.472770 22 1 0 -2.387808 3.076910 -0.251269 23 1 0 -3.638900 -0.143185 -1.905075 24 1 0 -3.450860 1.589251 -1.547986 25 1 0 -4.699864 0.636352 -0.703022 26 1 0 -2.059436 -3.126438 -0.126281 27 1 0 -3.126164 -2.225599 -1.232655 28 1 0 -3.713949 -2.702427 0.380673 29 1 0 0.187182 -1.802676 2.665302 30 1 0 -0.782153 -2.984582 1.748816 31 1 0 -1.476599 -2.191049 3.186913 32 16 0 3.450518 -0.046645 0.813478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4301792 0.2282274 0.2061721 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2279.6547079746 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39837 LenP2D= 82999. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.47D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000008 -0.000353 -0.000496 Ang= 0.07 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 21003948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1599 1505. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 1441 255. Error on total polarization charges = 0.01951 SCF Done: E(RMN15L) = -2534.03270495 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39837 LenP2D= 82999. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000799604 -0.000847117 -0.000291403 2 16 0.000315673 0.000572285 0.000213725 3 16 -0.000481157 -0.000062027 0.000143638 4 16 0.000089525 -0.000474002 0.000232681 5 16 0.000173846 0.000101548 -0.000004017 6 8 0.000177042 0.000206178 0.000013720 7 6 0.000014020 0.000016659 -0.000058542 8 6 0.000041732 -0.000016455 -0.000139604 9 6 0.000124038 0.000078671 0.000045968 10 6 0.000251237 0.000241726 0.000295404 11 6 0.000235382 0.000018859 -0.000040469 12 6 0.000062659 -0.000051568 0.000005095 13 6 -0.000017557 -0.000030346 0.000031787 14 6 -0.000036370 -0.000063366 0.000106528 15 6 -0.000103129 -0.000017932 -0.000018586 16 6 -0.000020204 0.000053038 0.000025453 17 1 -0.000019269 0.000090477 0.000037358 18 1 -0.000124243 -0.000081893 -0.000042866 19 1 0.000024814 -0.000085052 0.000027709 20 1 -0.000057687 -0.000011315 0.000034282 21 1 0.000043090 0.000010869 0.000066023 22 1 -0.000003455 0.000025609 -0.000005422 23 1 0.000021723 -0.000040677 -0.000052731 24 1 -0.000038948 0.000060296 -0.000015859 25 1 0.000045961 0.000027327 0.000018537 26 1 -0.000014381 -0.000061874 0.000021004 27 1 0.000012811 0.000028682 -0.000084190 28 1 0.000056930 0.000035083 -0.000001244 29 1 -0.000074734 -0.000006792 0.000008503 30 1 0.000015200 -0.000082129 -0.000075144 31 1 0.000036816 -0.000014784 0.000016989 32 16 0.000048239 0.000380021 -0.000514327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847117 RMS 0.000189417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546542 RMS 0.000070960 Search for a local minimum. Step number 19 out of a maximum of 192 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 16 17 18 19 DE= -1.46D-05 DEPred=-9.85D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 4.0363D+00 7.2725D-01 Trust test= 1.48D+00 RLast= 2.42D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00031 0.00196 0.00390 0.00760 0.00786 Eigenvalues --- 0.00902 0.01087 0.01948 0.01993 0.02316 Eigenvalues --- 0.02906 0.03106 0.03969 0.04140 0.04281 Eigenvalues --- 0.04389 0.04820 0.04905 0.05118 0.05732 Eigenvalues --- 0.05782 0.05792 0.05797 0.05818 0.05821 Eigenvalues --- 0.05905 0.05964 0.05969 0.06061 0.06510 Eigenvalues --- 0.07118 0.08299 0.08674 0.09075 0.09807 Eigenvalues --- 0.10235 0.13157 0.15896 0.15978 0.15994 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16013 0.16018 Eigenvalues --- 0.16040 0.16071 0.16285 0.17578 0.18821 Eigenvalues --- 0.20445 0.21161 0.22003 0.22363 0.23279 Eigenvalues --- 0.23372 0.23737 0.25163 0.31138 0.31385 Eigenvalues --- 0.32410 0.32773 0.33118 0.33349 0.33587 Eigenvalues --- 0.34375 0.36740 0.38358 0.38851 0.51586 Eigenvalues --- 0.54282 0.57469 0.57550 0.57634 0.57664 Eigenvalues --- 0.57695 0.57751 0.57779 0.57848 0.57865 Eigenvalues --- 0.57918 0.57968 0.58019 0.58174 0.58434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.61621233D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25682 0.08428 -2.00000 1.65890 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00604951 RMS(Int)= 0.00003919 Iteration 2 RMS(Cart)= 0.00004005 RMS(Int)= 0.00000904 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34051 0.00041 0.00097 0.00025 0.00121 4.34173 R2 4.33950 0.00011 0.00191 -0.00022 0.00170 4.34120 R3 3.20914 -0.00009 -0.00026 0.00002 -0.00024 3.20890 R4 4.49863 -0.00002 -0.00026 0.00149 0.00124 4.49987 R5 4.37332 -0.00003 0.00106 -0.00082 0.00026 4.37358 R6 4.41844 -0.00012 0.00015 -0.00161 -0.00146 4.41698 R7 4.44551 -0.00016 -0.00345 -0.00084 -0.00431 4.44120 R8 4.55344 -0.00011 -0.00218 0.00126 -0.00091 4.55253 R9 3.94712 -0.00035 -0.00159 0.00017 -0.00142 3.94570 R10 3.85176 0.00029 0.00226 -0.00069 0.00157 3.85333 R11 3.94543 -0.00004 -0.00156 0.00018 -0.00138 3.94405 R12 3.84888 0.00055 0.00250 0.00025 0.00275 3.85162 R13 2.74509 -0.00002 0.00002 0.00005 0.00007 2.74516 R14 2.68141 0.00001 0.00024 -0.00024 0.00000 2.68141 R15 2.84238 -0.00006 -0.00036 -0.00003 -0.00039 2.84199 R16 2.72678 0.00001 -0.00017 -0.00009 -0.00027 2.72652 R17 2.83684 -0.00003 -0.00015 0.00003 -0.00012 2.83672 R18 2.71466 0.00006 0.00009 0.00006 0.00014 2.71480 R19 2.83144 0.00004 -0.00005 0.00024 0.00019 2.83163 R20 2.73335 0.00006 0.00002 0.00027 0.00029 2.73365 R21 2.83737 -0.00002 -0.00027 0.00011 -0.00016 2.83721 R22 2.83003 -0.00002 -0.00033 0.00016 -0.00017 2.82986 R23 2.07520 -0.00009 -0.00022 0.00000 -0.00022 2.07498 R24 2.08368 -0.00013 -0.00027 -0.00005 -0.00032 2.08336 R25 2.08537 -0.00004 -0.00003 -0.00003 -0.00006 2.08530 R26 2.07798 -0.00006 -0.00013 0.00003 -0.00010 2.07788 R27 2.08454 -0.00006 -0.00009 0.00000 -0.00009 2.08445 R28 2.07764 -0.00003 -0.00000 0.00003 0.00003 2.07767 R29 2.07830 -0.00008 0.00013 -0.00015 -0.00002 2.07828 R30 2.07736 -0.00007 -0.00030 0.00013 -0.00017 2.07719 R31 2.08304 -0.00005 -0.00004 -0.00002 -0.00006 2.08298 R32 2.08082 -0.00006 -0.00011 -0.00002 -0.00013 2.08069 R33 2.07866 -0.00009 -0.00012 -0.00001 -0.00012 2.07854 R34 2.08486 -0.00005 0.00001 -0.00004 -0.00004 2.08482 R35 2.07978 -0.00007 -0.00016 0.00001 -0.00015 2.07962 R36 2.07636 -0.00010 -0.00012 -0.00006 -0.00019 2.07617 R37 2.08570 -0.00005 -0.00006 -0.00002 -0.00008 2.08562 A1 1.78591 -0.00001 -0.00025 -0.00000 -0.00025 1.78566 A2 1.86401 -0.00014 -0.00223 0.00036 -0.00186 1.86214 A3 1.83058 0.00008 0.00093 0.00077 0.00170 1.83228 A4 2.44287 0.00007 0.00064 0.00044 0.00107 2.44395 A5 2.30006 0.00001 -0.00057 -0.00112 -0.00168 2.29837 A6 1.67858 -0.00003 -0.00080 -0.00125 -0.00204 1.67654 A7 1.44390 0.00003 -0.00004 0.00004 0.00001 1.44391 A8 1.87074 -0.00001 0.00081 -0.00055 0.00027 1.87101 A9 1.52268 -0.00002 0.00047 -0.00100 -0.00053 1.52216 A10 1.52085 0.00001 0.00130 0.00026 0.00156 1.52241 A11 2.09605 0.00004 0.00131 0.00097 0.00228 2.09832 A12 2.52585 0.00004 0.00129 -0.00041 0.00087 2.52673 A13 2.05709 -0.00003 0.00015 -0.00177 -0.00162 2.05547 A14 2.46274 0.00009 0.00066 -0.00012 0.00054 2.46328 A15 1.87127 0.00009 0.00082 -0.00075 0.00007 1.87134 A16 1.44599 0.00008 0.00055 0.00039 0.00093 1.44692 A17 1.66848 0.00007 -0.00027 0.00197 0.00169 1.67017 A18 2.28315 0.00010 0.00005 0.00213 0.00219 2.28534 A19 1.03191 0.00001 -0.00001 0.00004 0.00003 1.03194 A20 1.02732 0.00004 0.00046 -0.00004 0.00042 1.02774 A21 1.04865 0.00005 0.00031 0.00020 0.00051 1.04916 A22 1.03036 0.00002 0.00023 -0.00014 0.00009 1.03044 A23 1.02254 0.00004 0.00030 0.00004 0.00034 1.02288 A24 2.12980 -0.00000 -0.00007 0.00027 0.00019 2.12999 A25 1.80631 0.00008 -0.00015 0.00020 0.00006 1.80637 A26 1.82160 0.00004 0.00053 -0.00023 0.00030 1.82190 A27 2.13726 0.00001 0.00044 0.00010 0.00052 2.13779 A28 2.15247 0.00004 0.00029 0.00079 0.00107 2.15354 A29 1.89164 0.00002 0.00002 -0.00008 -0.00005 1.89159 A30 2.21578 -0.00001 -0.00097 -0.00031 -0.00128 2.21450 A31 2.17561 -0.00001 0.00094 0.00039 0.00133 2.17694 A32 2.17964 0.00003 -0.00061 -0.00024 -0.00084 2.17879 A33 1.86831 -0.00000 0.00001 0.00011 0.00012 1.86842 A34 2.19506 -0.00000 0.00014 0.00051 0.00066 2.19572 A35 2.20993 0.00000 0.00005 -0.00064 -0.00059 2.20934 A36 2.08438 0.00002 0.00159 -0.00071 0.00091 2.08528 A37 1.89321 0.00002 0.00000 -0.00003 -0.00002 1.89319 A38 2.19815 -0.00004 0.00148 -0.00128 0.00023 2.19839 A39 2.19017 0.00002 -0.00145 0.00129 -0.00019 2.18998 A40 2.11269 0.00002 0.00167 -0.00005 0.00161 2.11429 A41 1.87489 -0.00005 0.00003 -0.00013 -0.00011 1.87478 A42 2.21374 0.00000 -0.00090 0.00043 -0.00046 2.21327 A43 2.19403 0.00004 0.00075 -0.00031 0.00043 2.19446 A44 2.21742 0.00002 0.00029 0.00021 0.00050 2.21791 A45 1.89402 0.00001 -0.00015 0.00010 -0.00005 1.89397 A46 2.18337 0.00002 0.00168 0.00005 0.00172 2.18510 A47 2.20382 -0.00003 -0.00156 -0.00012 -0.00167 2.20214 A48 1.94548 0.00001 0.00013 -0.00008 0.00005 1.94553 A49 1.94267 -0.00002 -0.00033 0.00002 -0.00031 1.94236 A50 1.91441 0.00001 0.00046 -0.00009 0.00037 1.91478 A51 1.88256 0.00001 -0.00021 0.00007 -0.00014 1.88242 A52 1.89374 -0.00001 -0.00024 -0.00004 -0.00028 1.89347 A53 1.88315 0.00000 0.00018 0.00013 0.00031 1.88346 A54 1.94137 0.00001 -0.00014 0.00016 0.00001 1.94138 A55 1.92167 0.00003 0.00058 -0.00003 0.00055 1.92222 A56 1.94463 -0.00002 0.00010 -0.00037 -0.00027 1.94436 A57 1.88026 -0.00001 -0.00009 0.00006 -0.00003 1.88023 A58 1.88725 0.00000 -0.00038 0.00021 -0.00017 1.88708 A59 1.88651 -0.00001 -0.00009 -0.00001 -0.00010 1.88641 A60 1.93797 0.00002 0.00017 0.00018 0.00036 1.93833 A61 1.94274 -0.00001 0.00063 -0.00063 0.00000 1.94274 A62 1.92085 -0.00002 -0.00065 0.00015 -0.00050 1.92035 A63 1.88453 -0.00000 0.00062 -0.00032 0.00030 1.88484 A64 1.88687 0.00000 -0.00083 0.00063 -0.00019 1.88668 A65 1.88912 0.00001 0.00001 0.00001 0.00002 1.88914 A66 1.93357 0.00002 0.00061 -0.00024 0.00037 1.93395 A67 1.93914 -0.00001 -0.00033 0.00015 -0.00019 1.93896 A68 1.93641 -0.00000 -0.00019 0.00001 -0.00018 1.93623 A69 1.88604 -0.00001 0.00006 -0.00015 -0.00010 1.88594 A70 1.88225 -0.00001 -0.00027 0.00010 -0.00016 1.88209 A71 1.88432 0.00002 0.00011 0.00014 0.00025 1.88457 A72 1.94127 0.00004 0.00083 -0.00011 0.00072 1.94199 A73 1.95683 -0.00001 -0.00035 0.00001 -0.00034 1.95649 A74 1.89747 -0.00001 -0.00014 0.00011 -0.00003 1.89744 A75 1.88955 -0.00001 0.00001 -0.00008 -0.00006 1.88949 A76 1.88969 -0.00001 -0.00001 0.00007 0.00006 1.88975 A77 1.88718 0.00000 -0.00037 -0.00000 -0.00037 1.88681 A78 1.76714 -0.00012 -0.00161 0.00020 -0.00141 1.76573 D1 -0.22991 0.00004 0.00220 0.00171 0.00391 -0.22600 D2 1.73272 -0.00002 0.00220 0.00123 0.00343 1.73614 D3 -1.80784 0.00005 0.00157 0.00260 0.00416 -1.80369 D4 -1.98234 0.00000 0.00014 0.00110 0.00123 -1.98111 D5 -2.88412 -0.00004 0.00066 0.00167 0.00234 -2.88178 D6 -2.84412 0.00001 0.00131 0.00297 0.00429 -2.83983 D7 -2.27238 0.00007 0.00205 0.00351 0.00556 -2.26683 D8 0.20085 -0.00006 -0.00399 -0.00087 -0.00487 0.19598 D9 -1.75676 0.00011 -0.00172 -0.00107 -0.00279 -1.75956 D10 2.02713 0.00002 -0.00295 -0.00030 -0.00324 2.02389 D11 2.65645 0.00002 -0.00301 -0.00035 -0.00336 2.65309 D12 2.92698 0.00001 -0.00328 -0.00154 -0.00481 2.92217 D13 2.29465 -0.00008 -0.00465 -0.00386 -0.00853 2.28612 D14 1.74062 -0.00004 -0.00414 -0.00118 -0.00531 1.73531 D15 1.21229 0.00004 0.00234 0.00238 0.00471 1.21700 D16 -0.56837 0.00006 0.00247 0.00264 0.00510 -0.56327 D17 -2.56318 0.00005 0.00012 0.00495 0.00508 -2.55810 D18 -2.79990 0.00001 0.00116 0.00062 0.00178 -2.79811 D19 2.75255 -0.00002 0.00094 0.00040 0.00134 2.75389 D20 2.43767 0.00007 0.00218 0.00362 0.00581 2.44347 D21 0.59061 0.00005 0.00081 0.00319 0.00399 0.59460 D22 -1.27883 0.00006 -0.00049 0.00371 0.00323 -1.27560 D23 -2.78909 0.00001 0.00023 0.00083 0.00105 -2.78804 D24 2.77486 -0.00001 -0.00011 0.00083 0.00071 2.77558 D25 -2.05231 0.00008 0.00349 0.00063 0.00410 -2.04821 D26 1.64648 -0.00000 0.00219 0.00094 0.00312 1.64959 D27 -0.19924 -0.00004 0.00090 0.00131 0.00221 -0.19703 D28 2.79340 -0.00004 0.00167 -0.00140 0.00027 2.79368 D29 -2.78317 -0.00004 0.00189 -0.00170 0.00018 -2.78299 D30 -0.95225 0.00007 0.00035 0.00202 0.00236 -0.94988 D31 -3.07539 0.00009 0.00091 0.00459 0.00552 -3.06987 D32 0.92609 -0.00007 -0.00206 0.00250 0.00043 0.92652 D33 -2.76179 -0.00004 -0.00119 0.00038 -0.00082 -2.76262 D34 2.78769 -0.00001 -0.00097 0.00049 -0.00049 2.78720 D35 0.16565 0.00006 -0.00067 0.00177 0.00110 0.16675 D36 -1.58203 0.00006 -0.00036 0.00169 0.00132 -1.58071 D37 2.01483 -0.00009 -0.00363 0.00253 -0.00111 2.01372 D38 -2.75973 -0.00001 -0.00227 -0.00010 -0.00237 -2.76210 D39 2.78159 -0.00001 -0.00200 -0.00032 -0.00231 2.77928 D40 0.84618 0.00006 0.00074 -0.00160 -0.00087 0.84531 D41 -1.44692 0.00001 -0.00141 0.00040 -0.00101 -1.44793 D42 -0.79174 0.00001 0.00280 0.00020 0.00300 -0.78874 D43 1.42155 -0.00007 -0.00040 0.00031 -0.00009 1.42146 D44 0.03402 0.00001 0.00022 0.00026 0.00047 0.03449 D45 3.03275 0.00002 0.00173 0.00000 0.00174 3.03450 D46 -3.08920 0.00001 0.00022 0.00042 0.00063 -3.08857 D47 -0.09046 0.00002 0.00173 0.00016 0.00190 -0.08856 D48 0.00905 -0.00000 0.00049 -0.00002 0.00047 0.00952 D49 -3.06850 0.00001 0.00094 -0.00045 0.00048 -3.06802 D50 3.13280 0.00000 0.00046 -0.00018 0.00028 3.13308 D51 0.05524 0.00001 0.00091 -0.00062 0.00029 0.05553 D52 1.35343 -0.00002 -0.01636 -0.00287 -0.01923 1.33419 D53 -0.74926 -0.00002 -0.01596 -0.00291 -0.01888 -0.76814 D54 -2.83201 -0.00002 -0.01627 -0.00303 -0.01930 -2.85131 D55 -0.18770 -0.00005 -0.01663 -0.00217 -0.01880 -0.20650 D56 -2.29039 -0.00005 -0.01624 -0.00221 -0.01844 -2.30883 D57 1.91005 -0.00005 -0.01655 -0.00233 -0.01887 1.89118 D58 2.97509 -0.00005 -0.01662 -0.00198 -0.01860 2.95649 D59 0.87240 -0.00005 -0.01622 -0.00202 -0.01824 0.85416 D60 -1.21034 -0.00005 -0.01653 -0.00213 -0.01867 -1.22901 D61 -0.06445 -0.00002 -0.00084 -0.00040 -0.00124 -0.06569 D62 3.13626 -0.00003 -0.00155 -0.00007 -0.00159 3.13467 D63 -3.06161 -0.00003 -0.00238 -0.00027 -0.00265 -3.06426 D64 0.13910 -0.00003 -0.00310 0.00007 -0.00300 0.13609 D65 -1.02334 -0.00001 -0.00173 0.00001 -0.00172 -1.02506 D66 -3.10638 -0.00002 -0.00190 -0.00015 -0.00206 -3.10843 D67 1.08385 -0.00002 -0.00224 0.00012 -0.00212 1.08173 D68 0.64790 0.00002 -0.00273 0.00142 -0.00132 0.64659 D69 -1.43514 0.00000 -0.00290 0.00126 -0.00165 -1.43678 D70 2.75509 0.00001 -0.00324 0.00153 -0.00171 2.75338 D71 -2.66411 0.00002 -0.00092 0.00120 0.00028 -2.66382 D72 1.53604 0.00001 -0.00109 0.00104 -0.00005 1.53599 D73 -0.55692 0.00001 -0.00143 0.00132 -0.00011 -0.55703 D74 0.07013 0.00002 0.00114 0.00038 0.00152 0.07165 D75 -3.10505 -0.00002 -0.00252 -0.00003 -0.00256 -3.10761 D76 -3.13024 0.00002 0.00192 -0.00006 0.00189 -3.12836 D77 -0.02223 -0.00002 -0.00173 -0.00047 -0.00220 -0.02443 D78 0.99603 -0.00001 -0.02893 0.01693 -0.01196 0.98407 D79 -1.10411 -0.00002 -0.03027 0.01764 -0.01259 -1.11670 D80 3.08461 -0.00001 -0.03026 0.01793 -0.01229 3.07232 D81 2.51484 0.00001 -0.02642 0.01602 -0.01042 2.50443 D82 0.41471 0.00001 -0.02776 0.01673 -0.01105 0.40365 D83 -1.67976 0.00002 -0.02775 0.01702 -0.01075 -1.69051 D84 -0.55787 0.00001 -0.02730 0.01648 -0.01084 -0.56871 D85 -2.65801 -0.00000 -0.02864 0.01718 -0.01147 -2.66948 D86 1.53071 0.00001 -0.02862 0.01747 -0.01117 1.51954 D87 -0.04888 -0.00001 -0.00100 -0.00023 -0.00123 -0.05011 D88 3.02772 -0.00002 -0.00129 0.00022 -0.00108 3.02664 D89 3.12581 0.00003 0.00267 0.00016 0.00282 3.12863 D90 -0.08077 0.00002 0.00238 0.00061 0.00297 -0.07780 D91 1.04020 -0.00001 -0.00546 0.00068 -0.00479 1.03542 D92 -1.05647 -0.00000 -0.00571 0.00093 -0.00479 -1.06126 D93 3.13031 -0.00001 -0.00551 0.00066 -0.00486 3.12545 D94 2.60218 0.00000 -0.00320 0.00039 -0.00280 2.59938 D95 0.50551 0.00001 -0.00346 0.00065 -0.00280 0.50271 D96 -1.59089 -0.00000 -0.00325 0.00037 -0.00288 -1.59377 D97 -0.57887 -0.00005 -0.00753 -0.00009 -0.00762 -0.58648 D98 -2.67554 -0.00004 -0.00779 0.00017 -0.00762 -2.68316 D99 1.51124 -0.00005 -0.00758 -0.00011 -0.00769 1.50355 D100 1.01267 0.00003 0.00437 0.00164 0.00601 1.01868 D101 -1.10587 0.00003 0.00401 0.00181 0.00582 -1.10005 D102 3.09179 0.00003 0.00477 0.00173 0.00650 3.09829 D103 -0.60664 -0.00003 0.00200 0.00115 0.00315 -0.60349 D104 -2.72517 -0.00004 0.00164 0.00132 0.00296 -2.72221 D105 1.47248 -0.00003 0.00240 0.00124 0.00364 1.47613 D106 2.61029 -0.00002 0.00244 0.00063 0.00307 2.61336 D107 0.49176 -0.00003 0.00208 0.00080 0.00288 0.49463 D108 -1.59377 -0.00002 0.00284 0.00072 0.00356 -1.59021 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.042367 0.001800 NO RMS Displacement 0.006050 0.001200 NO Predicted change in Energy=-1.208261D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.133468 -2.137515 10.812768 2 16 0 1.445919 0.136781 10.905812 3 16 0 3.347834 0.989427 11.029696 4 16 0 4.939962 -1.680416 10.520495 5 16 0 3.256197 -2.906596 10.388566 6 8 0 0.722382 -2.638003 12.382478 7 6 0 0.635875 -2.597637 8.530021 8 6 0 0.373296 -3.765166 9.353547 9 6 0 -0.724759 -3.428639 10.226887 10 6 0 -1.073624 -2.052045 10.009781 11 6 0 -0.249877 -1.562311 8.926174 12 6 0 1.647422 -2.482904 7.423056 13 6 0 0.995983 -5.120037 9.180410 14 6 0 -1.346001 -4.332635 11.247742 15 6 0 -2.132083 -1.267855 10.730114 16 6 0 -0.363571 -0.223576 8.264841 17 1 0 2.340098 -3.334886 7.421696 18 1 0 2.244976 -1.561597 7.520781 19 1 0 1.130642 -2.450526 6.448586 20 1 0 2.048426 -5.038226 8.872649 21 1 0 0.460897 -5.686926 8.400008 22 1 0 0.956489 -5.701838 10.112481 23 1 0 -1.642025 -3.770477 12.145442 24 1 0 -0.648999 -5.124219 11.557305 25 1 0 -2.247314 -4.810451 10.830234 26 1 0 -1.852722 -0.205049 10.798789 27 1 0 -2.280199 -1.648111 11.751525 28 1 0 -3.097794 -1.329854 10.200310 29 1 0 0.613191 0.123218 7.895045 30 1 0 -0.765332 0.540406 8.944531 31 1 0 -1.048448 -0.310962 7.403806 32 16 0 4.394100 0.034165 9.563169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.297543 0.000000 3 S 3.837739 2.087973 0.000000 4 S 3.844965 3.957146 3.149955 0.000000 5 S 2.297262 3.578658 3.949486 2.087100 0.000000 6 O 1.698079 3.225442 4.677742 4.708709 3.235436 7 C 2.381228 3.711818 5.144913 4.829953 3.227342 8 C 2.314398 4.334194 5.853504 5.153871 3.181120 9 C 2.337363 4.229066 6.062163 5.935618 4.018294 10 C 2.350180 3.455709 5.462606 6.046664 4.429569 11 C 2.409095 3.111527 4.886685 5.430491 4.029671 12 C 3.445807 4.362675 5.287375 4.591180 3.400283 13 C 3.402783 5.550999 6.802692 5.402018 3.386375 14 C 3.339989 5.280854 7.099576 6.861231 4.894078 15 C 3.380379 3.847853 5.934186 7.087169 5.642312 16 C 3.520826 3.221620 4.784383 5.944562 4.981117 17 H 3.793287 4.999109 5.721265 4.370254 3.134484 18 H 3.521975 3.870583 4.476215 4.034272 3.325024 19 H 4.375393 5.163372 6.142946 5.628892 4.499936 20 H 3.607677 5.592626 6.532528 4.727713 2.881070 21 H 4.344201 6.415987 7.734556 6.372646 4.415688 22 H 3.636774 5.912561 7.164694 5.675066 3.630187 23 H 3.485104 5.132129 6.985719 7.094460 5.274987 24 H 3.556955 5.700109 7.323231 6.646145 4.640513 25 H 4.309824 6.174203 8.061269 7.845381 5.840238 26 H 3.556959 3.318032 5.340962 6.956631 5.793764 27 H 3.574060 4.217230 6.257188 7.324425 5.838932 28 H 4.350977 4.826394 6.900222 8.051766 6.549409 29 H 3.727560 3.123834 4.249074 5.372805 4.731057 30 H 3.777169 2.983147 4.633321 6.321874 5.489968 31 H 4.440503 4.322775 5.845116 6.888411 5.846031 32 S 4.112105 3.241140 2.039093 2.038192 3.259475 6 7 8 9 10 6 O 0.000000 7 C 3.853640 0.000000 8 C 3.250659 1.452675 0.000000 9 C 2.714018 2.328356 1.442810 0.000000 10 C 3.032932 2.325886 2.336451 1.436611 0.000000 11 C 3.748124 1.418941 2.328855 2.323908 1.446583 12 C 5.047338 1.503916 2.644690 3.792509 3.779004 13 C 4.060614 2.629674 1.501130 2.630000 3.792585 14 C 2.904757 3.784714 2.620302 1.498431 2.609182 15 C 3.571496 3.777607 3.795843 2.627314 1.501389 16 C 4.895272 2.589474 3.777713 3.775249 2.625317 17 H 5.264220 2.162475 2.790250 4.155868 4.471841 18 H 5.207019 2.163598 3.423147 4.430371 4.177172 19 H 5.950874 2.144483 3.277293 4.321433 4.207099 20 H 4.454028 2.840628 2.158241 3.480702 4.467386 21 H 5.022388 3.096970 2.147108 3.137377 4.261277 22 H 3.820311 3.499005 2.160276 2.829685 4.177665 23 H 2.632319 4.431213 3.443288 2.153853 2.799488 24 H 2.956834 4.147163 2.783642 2.156558 3.466033 25 H 3.993506 4.301197 3.184466 2.142803 3.107972 26 H 3.880529 4.130969 4.440532 3.462789 2.154281 27 H 3.223892 4.447828 4.156111 2.813217 2.157002 28 H 4.589865 4.282221 4.323913 3.168106 2.157574 29 H 5.270040 2.794058 4.159844 4.454580 3.471199 30 H 4.912744 3.461577 4.472328 4.171259 2.819682 31 H 5.773918 3.055190 4.213593 4.218349 3.134184 32 S 5.345138 4.702981 5.535858 6.215646 5.869219 11 12 13 14 15 11 C 0.000000 12 C 2.589710 0.000000 13 C 3.778124 3.235296 0.000000 14 C 3.777018 5.197145 3.221607 0.000000 15 C 2.623662 5.166975 5.198623 3.206048 0.000000 16 C 1.497497 3.139626 5.163525 5.171773 3.208695 17 H 3.480437 1.098032 2.843675 5.405688 5.934530 18 H 2.863463 1.102465 4.120298 5.870606 5.435508 19 H 2.972070 1.103495 3.821948 5.719091 5.511403 20 H 4.167379 2.965096 1.099566 4.202507 5.928113 21 H 4.218353 3.553594 1.103045 3.634361 5.628599 22 H 4.471949 4.251109 1.099458 2.909466 5.438837 23 H 4.144606 5.897392 4.191875 1.099781 2.916578 24 H 4.446272 5.416835 2.890607 1.099202 4.213706 25 H 4.262114 5.674090 3.651950 1.102264 3.545883 26 H 2.813887 5.369842 5.906893 4.182738 1.101052 27 H 3.480255 5.904128 5.422017 2.886727 1.099915 28 H 3.128592 5.617805 5.671393 3.630784 1.103238 29 H 2.156182 2.843286 5.412062 5.910469 4.184403 30 H 2.165052 4.156521 5.932831 5.421115 2.885502 31 H 2.126310 3.461995 5.519350 5.571197 3.626877 32 S 4.951869 4.296505 6.185427 7.406450 6.756336 16 17 18 19 20 16 C 0.000000 17 H 4.207251 0.000000 18 H 3.024639 1.778601 0.000000 19 H 3.238944 1.786566 1.783687 0.000000 20 H 5.419226 2.256481 3.735389 3.662595 0.000000 21 H 5.526863 3.165530 4.579773 3.838085 1.778890 22 H 5.930234 3.841505 5.051604 4.901580 1.780418 23 H 5.410547 6.193611 6.432373 6.471795 5.092916 24 H 5.910845 5.407372 6.112356 6.034465 3.806688 25 H 5.582934 5.902523 6.456640 6.014871 4.726246 26 H 2.939185 6.227390 5.420027 5.732966 6.502967 27 H 4.226077 6.552844 6.195473 6.356010 6.206271 28 H 3.527870 6.427403 5.981536 5.762899 6.480609 29 H 1.100490 3.894194 2.375163 2.997358 5.445743 30 H 1.098663 5.194286 3.937948 4.332451 6.248483 31 H 1.103664 4.541660 3.524828 3.199782 5.839105 32 S 4.938371 4.489469 3.366977 5.150191 5.631000 21 22 23 24 25 21 H 0.000000 22 H 1.782806 0.000000 23 H 4.703546 3.823004 0.000000 24 H 3.393676 2.235788 1.778939 0.000000 25 H 3.742809 3.402072 1.782609 1.783731 0.000000 26 H 6.415448 6.211069 3.817086 5.120794 4.622383 27 H 5.921005 5.440157 2.250972 3.844719 3.293972 28 H 5.906729 5.963151 3.443754 4.715426 3.637949 29 H 5.834034 6.242287 6.189728 6.522335 6.413962 30 H 6.370228 6.579846 5.440417 6.239238 5.863771 31 H 5.671995 6.357533 5.899465 6.370129 5.781270 32 S 7.039454 6.709742 7.588033 7.484541 8.317700 26 27 28 29 30 26 H 0.000000 27 H 1.781255 0.000000 28 H 1.781451 1.782138 0.000000 29 H 3.823639 5.136316 4.604027 0.000000 30 H 2.275169 3.868287 3.242719 1.782075 0.000000 31 H 3.490557 4.712519 3.613640 1.786301 1.782924 32 S 6.372344 7.222549 7.641660 4.133502 5.220989 31 32 31 H 0.000000 32 S 5.865431 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.438676 0.016330 -0.524226 2 16 0 0.975452 -1.786191 -0.351425 3 16 0 3.050201 -1.581346 -0.465834 4 16 0 3.076396 1.567107 -0.372170 5 16 0 1.002479 1.792089 -0.307052 6 8 0 -1.016985 0.031293 -2.120724 7 6 0 -1.141357 0.463553 1.706576 8 6 0 -1.939847 1.222445 0.759601 9 6 0 -2.704270 0.269763 -0.008356 10 6 0 -2.318378 -1.054070 0.394637 11 6 0 -1.379902 -0.917854 1.487024 12 6 0 -0.229301 1.017704 2.766215 13 6 0 -2.085180 2.716269 0.732074 14 6 0 -3.676888 0.597652 -1.100052 15 6 0 -2.826494 -2.349822 -0.168404 16 6 0 -0.817773 -2.032884 2.313594 17 1 0 -0.058424 2.093388 2.627006 18 1 0 0.751817 0.515057 2.752710 19 1 0 -0.677475 0.860617 3.762290 20 1 0 -1.139814 3.213231 0.993525 21 1 0 -2.846657 3.037211 1.462729 22 1 0 -2.394646 3.071044 -0.261492 23 1 0 -3.634169 -0.150335 -1.905166 24 1 0 -3.466296 1.582642 -1.540155 25 1 0 -4.703654 0.611198 -0.699362 26 1 0 -2.049916 -3.128823 -0.119419 27 1 0 -3.127014 -2.233677 -1.220075 28 1 0 -3.702116 -2.709481 0.398223 29 1 0 0.194135 -1.792334 2.673115 30 1 0 -0.769048 -2.977605 1.754856 31 1 0 -1.469367 -2.186541 3.191027 32 16 0 3.448319 -0.046486 0.816198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4300034 0.2282886 0.2062256 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2279.6690843276 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39841 LenP2D= 82988. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.49D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001303 -0.000238 -0.000435 Ang= 0.16 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20940492. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1220. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2290 2149. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1220. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2479 1014. Error on total polarization charges = 0.01951 SCF Done: E(RMN15L) = -2534.03272142 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39841 LenP2D= 82988. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000458432 -0.000524711 -0.000060392 2 16 0.000184504 0.000391036 0.000130066 3 16 -0.000220861 -0.000109134 -0.000063274 4 16 0.000116873 -0.000027766 0.000017133 5 16 -0.000143705 0.000044925 -0.000049628 6 8 0.000174911 0.000023479 0.000041090 7 6 -0.000012078 0.000004339 -0.000074060 8 6 0.000015448 -0.000020733 -0.000060355 9 6 0.000092991 0.000091811 0.000180997 10 6 0.000110033 0.000085323 0.000068978 11 6 0.000129324 -0.000062021 -0.000034220 12 6 0.000029524 -0.000012901 -0.000025707 13 6 0.000034971 -0.000057658 0.000021564 14 6 -0.000010611 0.000000355 0.000049821 15 6 -0.000071408 0.000019242 -0.000002698 16 6 -0.000004704 0.000058098 -0.000037117 17 1 -0.000003299 0.000017842 0.000021819 18 1 -0.000060633 -0.000044694 -0.000020641 19 1 -0.000000765 -0.000049748 0.000013196 20 1 -0.000005431 0.000005560 0.000015656 21 1 0.000025391 0.000014714 0.000035930 22 1 0.000015106 0.000034494 -0.000044963 23 1 0.000018038 -0.000000737 -0.000039344 24 1 -0.000043287 0.000053683 0.000028019 25 1 0.000032342 0.000008301 0.000014365 26 1 0.000013366 0.000003020 0.000010182 27 1 -0.000003147 0.000008569 -0.000055954 28 1 0.000040764 0.000024172 -0.000005052 29 1 -0.000017827 0.000002910 0.000017803 30 1 -0.000011338 -0.000054596 -0.000035963 31 1 0.000039913 -0.000031369 -0.000017388 32 16 -0.000005973 0.000104195 -0.000039864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524711 RMS 0.000102367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276352 RMS 0.000042203 Search for a local minimum. Step number 20 out of a maximum of 192 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 15 16 17 18 19 20 DE= -1.65D-05 DEPred=-1.21D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 4.0363D+00 2.2223D-01 Trust test= 1.36D+00 RLast= 7.41D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00024 0.00139 0.00389 0.00495 0.00772 Eigenvalues --- 0.00901 0.01049 0.01896 0.01992 0.02123 Eigenvalues --- 0.02763 0.02941 0.03973 0.04143 0.04264 Eigenvalues --- 0.04395 0.04812 0.05034 0.05226 0.05728 Eigenvalues --- 0.05777 0.05792 0.05799 0.05817 0.05819 Eigenvalues --- 0.05915 0.05960 0.05972 0.06054 0.06154 Eigenvalues --- 0.06853 0.08244 0.08439 0.08853 0.09217 Eigenvalues --- 0.09958 0.13323 0.15845 0.15938 0.15989 Eigenvalues --- 0.15997 0.15997 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16006 0.16008 0.16014 0.16031 Eigenvalues --- 0.16046 0.16089 0.16143 0.17677 0.18982 Eigenvalues --- 0.19686 0.20492 0.21743 0.22063 0.22514 Eigenvalues --- 0.23441 0.23768 0.25180 0.31105 0.31513 Eigenvalues --- 0.32449 0.32766 0.33107 0.33326 0.33689 Eigenvalues --- 0.34296 0.36737 0.38523 0.38809 0.45207 Eigenvalues --- 0.51720 0.57461 0.57528 0.57605 0.57657 Eigenvalues --- 0.57665 0.57723 0.57780 0.57827 0.57865 Eigenvalues --- 0.57928 0.57971 0.58016 0.58092 0.58193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.07652070D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78369 0.70780 -2.00000 1.50851 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01206697 RMS(Int)= 0.00012694 Iteration 2 RMS(Cart)= 0.00013730 RMS(Int)= 0.00001030 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34173 0.00028 0.00238 0.00110 0.00348 4.34521 R2 4.34120 -0.00007 -0.00045 0.00280 0.00234 4.34354 R3 3.20890 -0.00001 -0.00006 -0.00027 -0.00033 3.20858 R4 4.49987 0.00005 -0.00190 0.00787 0.00597 4.50584 R5 4.37358 -0.00004 0.00096 -0.00285 -0.00188 4.37170 R6 4.41698 -0.00014 0.00179 -0.01157 -0.00978 4.40719 R7 4.44120 -0.00009 -0.00072 -0.00856 -0.00930 4.43190 R8 4.55253 -0.00002 -0.00304 0.00399 0.00095 4.55347 R9 3.94570 -0.00022 -0.00235 -0.00061 -0.00297 3.94273 R10 3.85333 0.00001 0.00073 0.00115 0.00188 3.85521 R11 3.94405 0.00010 0.00068 -0.00201 -0.00133 3.94272 R12 3.85162 0.00010 -0.00018 0.00401 0.00383 3.85546 R13 2.74516 -0.00003 -0.00022 0.00006 -0.00015 2.74501 R14 2.68141 -0.00004 0.00044 -0.00130 -0.00084 2.68057 R15 2.84199 -0.00002 0.00000 -0.00064 -0.00064 2.84135 R16 2.72652 0.00011 0.00015 0.00029 0.00045 2.72697 R17 2.83672 0.00002 0.00006 -0.00017 -0.00011 2.83661 R18 2.71480 0.00002 -0.00011 0.00094 0.00083 2.71563 R19 2.83163 -0.00001 -0.00005 0.00039 0.00035 2.83197 R20 2.73365 0.00004 -0.00042 0.00140 0.00099 2.73464 R21 2.83721 0.00002 -0.00005 0.00004 -0.00001 2.83721 R22 2.82986 0.00002 0.00012 -0.00028 -0.00016 2.82970 R23 2.07498 -0.00002 -0.00014 -0.00020 -0.00033 2.07465 R24 2.08336 -0.00006 -0.00020 -0.00039 -0.00060 2.08276 R25 2.08530 -0.00001 -0.00006 -0.00007 -0.00013 2.08517 R26 2.07788 -0.00001 -0.00014 0.00004 -0.00010 2.07778 R27 2.08445 -0.00004 -0.00016 -0.00001 -0.00018 2.08428 R28 2.07767 -0.00007 -0.00019 0.00012 -0.00007 2.07760 R29 2.07828 -0.00005 0.00020 -0.00087 -0.00067 2.07761 R30 2.07719 -0.00006 -0.00041 0.00034 -0.00007 2.07712 R31 2.08298 -0.00003 -0.00008 -0.00005 -0.00013 2.08284 R32 2.08069 0.00001 -0.00002 -0.00022 -0.00024 2.08045 R33 2.07854 -0.00005 -0.00009 -0.00032 -0.00042 2.07812 R34 2.08482 -0.00004 -0.00010 -0.00010 -0.00020 2.08462 R35 2.07962 -0.00002 -0.00017 -0.00001 -0.00018 2.07945 R36 2.07617 -0.00005 -0.00013 -0.00034 -0.00047 2.07570 R37 2.08562 -0.00002 -0.00007 -0.00007 -0.00015 2.08548 A1 1.78566 0.00002 -0.00025 -0.00006 -0.00031 1.78534 A2 1.86214 -0.00006 -0.00134 -0.00143 -0.00277 1.85937 A3 1.83228 0.00004 0.00039 0.00381 0.00421 1.83649 A4 2.44395 0.00003 0.00060 0.00187 0.00246 2.44641 A5 2.29837 -0.00002 0.00131 -0.00617 -0.00486 2.29352 A6 1.67654 -0.00004 0.00138 -0.00747 -0.00608 1.67047 A7 1.44391 0.00002 0.00056 -0.00053 0.00007 1.44398 A8 1.87101 -0.00002 0.00061 -0.00044 0.00016 1.87116 A9 1.52216 -0.00005 0.00065 -0.00349 -0.00282 1.51934 A10 1.52241 -0.00003 -0.00006 0.00271 0.00267 1.52508 A11 2.09832 0.00001 -0.00058 0.00620 0.00562 2.10394 A12 2.52673 -0.00002 0.00050 0.00008 0.00055 2.52727 A13 2.05547 -0.00007 0.00131 -0.00763 -0.00632 2.04915 A14 2.46328 0.00006 0.00030 0.00030 0.00059 2.46387 A15 1.87134 0.00005 0.00077 -0.00168 -0.00092 1.87042 A16 1.44692 0.00005 -0.00007 0.00174 0.00166 1.44857 A17 1.67017 0.00009 -0.00155 0.00773 0.00618 1.67635 A18 2.28534 0.00010 -0.00151 0.00879 0.00728 2.29262 A19 1.03194 0.00002 -0.00003 0.00059 0.00057 1.03250 A20 1.02774 0.00001 0.00028 0.00031 0.00059 1.02833 A21 1.04916 0.00004 -0.00003 0.00171 0.00169 1.05085 A22 1.03044 -0.00000 0.00036 -0.00045 -0.00008 1.03036 A23 1.02288 0.00002 0.00015 0.00100 0.00116 1.02403 A24 2.12999 -0.00004 -0.00045 0.00069 0.00024 2.13023 A25 1.80637 0.00006 0.00043 0.00002 0.00045 1.80682 A26 1.82190 0.00001 0.00067 -0.00034 0.00033 1.82223 A27 2.13779 -0.00000 0.00036 0.00072 0.00106 2.13885 A28 2.15354 0.00005 -0.00075 0.00389 0.00314 2.15669 A29 1.89159 0.00002 0.00005 0.00002 0.00007 1.89166 A30 2.21450 0.00000 0.00043 -0.00246 -0.00203 2.21247 A31 2.17694 -0.00002 -0.00047 0.00245 0.00198 2.17891 A32 2.17879 0.00001 0.00006 -0.00138 -0.00132 2.17747 A33 1.86842 -0.00001 -0.00009 0.00028 0.00019 1.86861 A34 2.19572 -0.00005 -0.00020 0.00086 0.00066 2.19638 A35 2.20934 0.00006 0.00037 -0.00094 -0.00057 2.20877 A36 2.08528 -0.00002 0.00233 -0.00431 -0.00196 2.08332 A37 1.89319 -0.00002 -0.00002 -0.00015 -0.00017 1.89302 A38 2.19839 0.00001 0.00231 -0.00429 -0.00194 2.19644 A39 2.18998 0.00001 -0.00221 0.00433 0.00209 2.19207 A40 2.11429 0.00001 0.00040 0.00156 0.00195 2.11625 A41 1.87478 -0.00002 0.00020 -0.00083 -0.00063 1.87415 A42 2.21327 -0.00001 -0.00103 0.00247 0.00144 2.21471 A43 2.19446 0.00003 0.00082 -0.00182 -0.00101 2.19346 A44 2.21791 0.00002 0.00022 0.00074 0.00095 2.21886 A45 1.89397 0.00003 -0.00015 0.00059 0.00045 1.89442 A46 2.18510 -0.00001 -0.00007 0.00155 0.00148 2.18657 A47 2.20214 -0.00002 0.00012 -0.00198 -0.00185 2.20029 A48 1.94553 -0.00001 0.00012 -0.00025 -0.00012 1.94540 A49 1.94236 -0.00001 -0.00022 -0.00006 -0.00028 1.94208 A50 1.91478 -0.00001 0.00004 0.00023 0.00027 1.91505 A51 1.88242 0.00001 0.00005 -0.00002 0.00003 1.88245 A52 1.89347 0.00000 0.00004 -0.00037 -0.00033 1.89313 A53 1.88346 0.00001 -0.00003 0.00048 0.00045 1.88391 A54 1.94138 -0.00002 -0.00022 0.00024 0.00002 1.94141 A55 1.92222 0.00000 0.00008 0.00065 0.00073 1.92295 A56 1.94436 0.00002 0.00012 -0.00051 -0.00038 1.94398 A57 1.88023 0.00000 -0.00001 -0.00003 -0.00004 1.88019 A58 1.88708 -0.00000 -0.00021 0.00019 -0.00002 1.88706 A59 1.88641 -0.00000 0.00024 -0.00056 -0.00032 1.88609 A60 1.93833 -0.00003 -0.00038 0.00084 0.00046 1.93879 A61 1.94274 0.00004 0.00080 -0.00137 -0.00057 1.94217 A62 1.92035 -0.00001 -0.00054 0.00063 0.00008 1.92043 A63 1.88484 -0.00001 0.00055 -0.00112 -0.00056 1.88428 A64 1.88668 0.00001 -0.00064 0.00145 0.00082 1.88750 A65 1.88914 -0.00001 0.00019 -0.00040 -0.00022 1.88893 A66 1.93395 -0.00000 0.00036 -0.00049 -0.00013 1.93381 A67 1.93896 -0.00000 -0.00062 0.00113 0.00052 1.93947 A68 1.93623 -0.00000 -0.00012 0.00002 -0.00009 1.93613 A69 1.88594 0.00000 0.00025 -0.00081 -0.00056 1.88538 A70 1.88209 0.00000 -0.00006 -0.00010 -0.00016 1.88193 A71 1.88457 0.00001 0.00021 0.00020 0.00041 1.88498 A72 1.94199 0.00001 0.00037 0.00033 0.00069 1.94268 A73 1.95649 -0.00002 -0.00033 0.00002 -0.00031 1.95618 A74 1.89744 -0.00001 -0.00022 0.00018 -0.00004 1.89740 A75 1.88949 0.00001 0.00011 -0.00023 -0.00012 1.88937 A76 1.88975 -0.00000 -0.00017 0.00021 0.00004 1.88979 A77 1.88681 0.00002 0.00025 -0.00054 -0.00029 1.88653 A78 1.76573 0.00002 -0.00009 -0.00183 -0.00193 1.76380 D1 -0.22600 -0.00000 -0.00122 0.01033 0.00912 -0.21689 D2 1.73614 -0.00004 -0.00113 0.00930 0.00817 1.74431 D3 -1.80369 0.00003 -0.00192 0.01320 0.01126 -1.79242 D4 -1.98111 0.00002 -0.00107 0.00518 0.00408 -1.97703 D5 -2.88178 -0.00004 -0.00198 0.00802 0.00607 -2.87571 D6 -2.83983 0.00003 -0.00253 0.01487 0.01235 -2.82748 D7 -2.26683 0.00007 -0.00267 0.01824 0.01556 -2.25126 D8 0.19598 -0.00001 -0.00044 -0.01004 -0.01049 0.18550 D9 -1.75956 0.00006 0.00093 -0.00827 -0.00734 -1.76690 D10 2.02389 0.00002 0.00009 -0.00688 -0.00678 2.01712 D11 2.65309 0.00002 0.00012 -0.00733 -0.00721 2.64588 D12 2.92217 0.00001 0.00085 -0.01213 -0.01128 2.91089 D13 2.28612 -0.00007 0.00249 -0.02525 -0.02279 2.26334 D14 1.73531 0.00001 0.00034 -0.01222 -0.01185 1.72346 D15 1.21700 0.00003 -0.00214 0.01346 0.01132 1.22831 D16 -0.56327 0.00002 -0.00205 0.01441 0.01236 -0.55091 D17 -2.55810 0.00009 -0.00410 0.01968 0.01558 -2.54252 D18 -2.79811 -0.00002 -0.00081 0.00401 0.00320 -2.79491 D19 2.75389 -0.00004 -0.00064 0.00222 0.00158 2.75547 D20 2.44347 -0.00001 -0.00238 0.01688 0.01452 2.45799 D21 0.59460 -0.00000 -0.00208 0.01310 0.01101 0.60560 D22 -1.27560 0.00003 -0.00273 0.01280 0.01006 -1.26554 D23 -2.78804 -0.00006 -0.00040 0.00191 0.00151 -2.78652 D24 2.77558 -0.00006 -0.00055 0.00162 0.00107 2.77664 D25 -2.04821 0.00009 0.00207 0.00641 0.00846 -2.03975 D26 1.64959 0.00006 0.00100 0.00595 0.00694 1.65654 D27 -0.19703 0.00006 0.00035 0.00525 0.00560 -0.19144 D28 2.79368 -0.00000 0.00245 -0.00439 -0.00193 2.79174 D29 -2.78299 -0.00003 0.00296 -0.00604 -0.00308 -2.78606 D30 -0.94988 0.00006 -0.00149 0.01086 0.00937 -0.94052 D31 -3.06987 0.00011 -0.00391 0.02379 0.01990 -3.04996 D32 0.92652 0.00001 -0.00289 0.00948 0.00657 0.93309 D33 -2.76262 -0.00001 -0.00111 0.00197 0.00085 -2.76177 D34 2.78720 0.00002 -0.00112 0.00302 0.00190 2.78909 D35 0.16675 0.00006 -0.00093 0.00791 0.00697 0.17372 D36 -1.58071 0.00003 -0.00090 0.00798 0.00707 -1.57364 D37 2.01372 0.00001 -0.00238 0.00655 0.00416 2.01788 D38 -2.76210 0.00002 0.00003 -0.00211 -0.00207 -2.76417 D39 2.77928 -0.00003 0.00036 -0.00340 -0.00303 2.77625 D40 0.84531 0.00001 0.00178 -0.00516 -0.00338 0.84192 D41 -1.44793 -0.00001 -0.00047 -0.00134 -0.00181 -1.44974 D42 -0.78874 0.00004 0.00128 0.00529 0.00658 -0.78216 D43 1.42146 -0.00006 -0.00155 0.00134 -0.00021 1.42125 D44 0.03449 0.00001 0.00026 0.00049 0.00075 0.03524 D45 3.03450 0.00002 0.00088 0.00185 0.00275 3.03724 D46 -3.08857 0.00001 -0.00032 0.00026 -0.00006 -3.08863 D47 -0.08856 0.00002 0.00030 0.00162 0.00193 -0.08663 D48 0.00952 -0.00001 -0.00027 0.00024 -0.00003 0.00950 D49 -3.06802 -0.00000 0.00114 -0.00233 -0.00119 -3.06921 D50 3.13308 -0.00001 0.00031 0.00040 0.00071 3.13379 D51 0.05553 -0.00000 0.00172 -0.00217 -0.00045 0.05509 D52 1.33419 -0.00002 -0.00145 -0.02411 -0.02556 1.30863 D53 -0.76814 -0.00002 -0.00144 -0.02388 -0.02532 -0.79346 D54 -2.85131 -0.00002 -0.00130 -0.02458 -0.02588 -2.87719 D55 -0.20650 -0.00002 -0.00252 -0.02050 -0.02302 -0.22952 D56 -2.30883 -0.00002 -0.00252 -0.02026 -0.02278 -2.33161 D57 1.89118 -0.00002 -0.00237 -0.02097 -0.02334 1.86785 D58 2.95649 -0.00002 -0.00320 -0.02073 -0.02393 2.93257 D59 0.85416 -0.00002 -0.00319 -0.02049 -0.02369 0.83047 D60 -1.22901 -0.00002 -0.00305 -0.02120 -0.02425 -1.25326 D61 -0.06569 0.00000 -0.00015 -0.00103 -0.00118 -0.06687 D62 3.13467 -0.00001 -0.00172 0.00078 -0.00090 3.13377 D63 -3.06426 0.00000 -0.00072 -0.00260 -0.00333 -3.06759 D64 0.13609 -0.00001 -0.00229 -0.00079 -0.00305 0.13305 D65 -1.02506 -0.00002 0.00005 -0.00260 -0.00255 -1.02762 D66 -3.10843 -0.00001 0.00015 -0.00314 -0.00299 -3.11143 D67 1.08173 -0.00002 -0.00028 -0.00254 -0.00282 1.07890 D68 0.64659 0.00000 -0.00152 0.00270 0.00118 0.64776 D69 -1.43678 0.00001 -0.00143 0.00216 0.00074 -1.43605 D70 2.75338 0.00000 -0.00185 0.00276 0.00090 2.75428 D71 -2.66382 0.00001 -0.00083 0.00447 0.00364 -2.66018 D72 1.53599 0.00002 -0.00073 0.00393 0.00320 1.53919 D73 -0.55703 0.00001 -0.00116 0.00453 0.00337 -0.55366 D74 0.07165 -0.00001 0.00000 0.00113 0.00113 0.07278 D75 -3.10761 -0.00002 -0.00044 -0.00376 -0.00420 -3.11181 D76 -3.12836 -0.00000 0.00169 -0.00103 0.00068 -3.12767 D77 -0.02443 -0.00001 0.00126 -0.00592 -0.00465 -0.02908 D78 0.98407 0.00001 -0.03569 0.07013 0.03448 1.01854 D79 -1.11670 0.00001 -0.03668 0.07191 0.03526 -1.08144 D80 3.07232 -0.00000 -0.03707 0.07288 0.03584 3.10816 D81 2.50443 0.00002 -0.03302 0.06816 0.03512 2.53954 D82 0.40365 0.00002 -0.03401 0.06993 0.03590 0.43956 D83 -1.69051 0.00001 -0.03440 0.07091 0.03649 -1.65402 D84 -0.56871 0.00001 -0.03492 0.07049 0.03555 -0.53316 D85 -2.66948 0.00001 -0.03591 0.07226 0.03634 -2.63314 D86 1.51954 -0.00000 -0.03630 0.07324 0.03692 1.55646 D87 -0.05011 0.00001 0.00017 -0.00086 -0.00069 -0.05080 D88 3.02664 0.00001 -0.00128 0.00191 0.00064 3.02728 D89 3.12863 0.00002 0.00065 0.00384 0.00449 3.13312 D90 -0.07780 0.00001 -0.00079 0.00662 0.00582 -0.07198 D91 1.03542 0.00001 -0.00611 0.00238 -0.00373 1.03169 D92 -1.06126 0.00001 -0.00626 0.00298 -0.00328 -1.06454 D93 3.12545 0.00001 -0.00603 0.00195 -0.00408 3.12137 D94 2.59938 -0.00003 -0.00515 0.00241 -0.00274 2.59665 D95 0.50271 -0.00002 -0.00530 0.00300 -0.00229 0.50042 D96 -1.59377 -0.00003 -0.00507 0.00198 -0.00309 -1.59685 D97 -0.58648 -0.00003 -0.00569 -0.00329 -0.00898 -0.59547 D98 -2.68316 -0.00003 -0.00584 -0.00269 -0.00853 -2.69170 D99 1.50355 -0.00004 -0.00561 -0.00372 -0.00933 1.49422 D100 1.01868 0.00001 -0.00559 0.01095 0.00537 1.02404 D101 -1.10005 0.00001 -0.00576 0.01099 0.00524 -1.09481 D102 3.09829 0.00001 -0.00572 0.01153 0.00581 3.10410 D103 -0.60349 -0.00004 -0.00597 0.00637 0.00040 -0.60308 D104 -2.72221 -0.00004 -0.00614 0.00642 0.00028 -2.72193 D105 1.47613 -0.00004 -0.00610 0.00695 0.00085 1.47698 D106 2.61336 -0.00003 -0.00429 0.00322 -0.00107 2.61229 D107 0.49463 -0.00003 -0.00446 0.00326 -0.00120 0.49344 D108 -1.59021 -0.00003 -0.00442 0.00380 -0.00062 -1.59084 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.056973 0.001800 NO RMS Displacement 0.012074 0.001200 NO Predicted change in Energy=-1.334688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.132489 -2.145466 10.815834 2 16 0 1.435728 0.131099 10.927488 3 16 0 3.333303 0.991237 11.039091 4 16 0 4.936240 -1.666535 10.502397 5 16 0 3.259099 -2.901686 10.381356 6 8 0 0.728107 -2.656540 12.383687 7 6 0 0.636216 -2.599541 8.528298 8 6 0 0.371135 -3.766597 9.351554 9 6 0 -0.724750 -3.427234 10.226915 10 6 0 -1.068626 -2.048564 10.012127 11 6 0 -0.244668 -1.561560 8.926750 12 6 0 1.647186 -2.490347 7.420704 13 6 0 0.990531 -5.122993 9.179083 14 6 0 -1.346133 -4.332582 11.246756 15 6 0 -2.126078 -1.260950 10.730190 16 6 0 -0.355355 -0.220984 8.268838 17 1 0 2.350247 -3.333446 7.433981 18 1 0 2.232950 -1.560487 7.504209 19 1 0 1.131376 -2.480674 6.445311 20 1 0 2.043559 -5.043888 8.872815 21 1 0 0.455328 -5.689122 8.398341 22 1 0 0.948293 -5.704385 10.111242 23 1 0 -1.671605 -3.767092 12.131642 24 1 0 -0.637713 -5.104365 11.579401 25 1 0 -2.227819 -4.835853 10.817594 26 1 0 -1.841061 -0.200101 10.803719 27 1 0 -2.281126 -1.643078 11.749635 28 1 0 -3.089403 -1.315541 10.195466 29 1 0 0.621361 0.124113 7.897621 30 1 0 -0.753284 0.542266 8.951202 31 1 0 -1.042596 -0.304044 7.409358 32 16 0 4.371476 0.050479 9.556141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.299384 0.000000 3 S 3.838272 2.086404 0.000000 4 S 3.846575 3.958001 3.149794 0.000000 5 S 2.298503 3.580604 3.948793 2.086396 0.000000 6 O 1.697906 3.223690 4.679879 4.714631 3.236564 7 C 2.384385 3.721791 5.145099 4.822631 3.225621 8 C 2.313405 4.336930 5.853136 5.155084 3.185734 9 C 2.332185 4.221398 6.053949 5.934876 4.021331 10 C 2.345259 3.443923 5.447203 6.036946 4.426438 11 C 2.409595 3.113162 4.876539 5.416225 4.023457 12 C 3.451198 4.383403 5.296899 4.581853 3.396016 13 C 3.400703 5.555233 6.806763 5.409887 3.395007 14 C 3.333577 5.269263 7.091071 6.865136 4.899444 15 C 3.377567 3.829255 5.913764 7.077622 5.640376 16 C 3.522002 3.224959 4.769694 5.922785 4.971235 17 H 3.785652 5.004398 5.715426 4.345242 3.114394 18 H 3.538372 3.900752 4.496383 4.038336 3.336131 19 H 4.383359 5.196527 6.164857 5.621366 4.494097 20 H 3.606415 5.601039 6.540560 4.735996 2.888298 21 H 4.342847 6.421272 7.738442 6.378623 4.423040 22 H 3.632669 5.912421 7.168021 5.688669 3.642514 23 H 3.496278 5.128489 6.991743 7.122527 5.303232 24 H 3.531534 5.668706 7.295016 6.636834 4.633816 25 H 4.304632 6.172865 8.057922 7.840132 5.834173 26 H 3.553391 3.295810 5.314954 6.940680 5.786933 27 H 3.574513 4.199837 6.242299 7.324379 5.843832 28 H 4.347183 4.806812 6.876342 8.039176 6.546289 29 H 3.732052 3.137409 4.239737 5.348781 4.720388 30 H 3.775830 2.977673 4.610970 6.297276 5.477715 31 H 4.441386 4.325353 5.831055 6.868024 5.838244 32 S 4.110966 3.241251 2.040090 2.040220 3.260926 6 7 8 9 10 6 O 0.000000 7 C 3.856906 0.000000 8 C 3.248613 1.452597 0.000000 9 C 2.712273 2.328649 1.443048 0.000000 10 C 3.036805 2.326330 2.336858 1.437051 0.000000 11 C 3.754423 1.418495 2.328489 2.324145 1.447108 12 C 5.050102 1.503578 2.642972 3.791920 3.779719 13 C 4.052376 2.629994 1.501069 2.629780 3.792916 14 C 2.899000 3.784594 2.619377 1.498615 2.611141 15 C 3.581634 3.777622 3.796706 2.628649 1.501385 16 C 4.902837 2.589994 3.777755 3.774991 2.624473 17 H 5.252536 2.161954 2.789550 4.155103 4.470620 18 H 5.222566 2.162857 3.427238 4.432365 4.174718 19 H 5.954651 2.144329 3.267692 4.317604 4.212944 20 H 4.444780 2.841503 2.158163 3.480042 4.467180 21 H 5.015370 3.097598 2.147511 3.138854 4.263848 22 H 3.808129 3.499022 2.159921 2.828050 4.176459 23 H 2.656213 4.435460 3.449880 2.154071 2.794507 24 H 2.916193 4.148044 2.787597 2.156284 3.461207 25 H 3.992437 4.294725 3.169722 2.142971 3.124338 26 H 3.889861 4.131799 4.441001 3.463126 2.154087 27 H 3.237995 4.450025 4.158679 2.814994 2.157200 28 H 4.599998 4.278826 4.323793 3.170461 2.157424 29 H 5.279036 2.795759 4.161029 4.455299 3.470982 30 H 4.920248 3.461287 4.471118 4.169555 2.817339 31 H 5.780448 3.056100 4.214266 4.218290 3.133438 32 S 5.347627 4.693745 5.533052 6.206122 5.848813 11 12 13 14 15 11 C 0.000000 12 C 2.590353 0.000000 13 C 3.777989 3.233252 0.000000 14 C 3.778123 5.195427 3.218699 0.000000 15 C 2.623446 5.167363 5.199478 3.210930 0.000000 16 C 1.497412 3.143169 5.164267 5.172511 3.205502 17 H 3.478724 1.097855 2.845468 5.403587 5.932767 18 H 2.856959 1.102149 4.127985 5.873756 5.431188 19 H 2.982584 1.103424 3.804628 5.711522 5.518960 20 H 4.167194 2.964171 1.099511 4.198996 5.928435 21 H 4.219713 3.550839 1.102951 3.633033 5.631153 22 H 4.470926 4.249410 1.099419 2.904415 5.438655 23 H 4.143894 5.902321 4.200362 1.099424 2.907123 24 H 4.443255 5.417436 2.900527 1.099164 4.208114 25 H 4.269564 5.661795 3.622837 1.102194 3.577419 26 H 2.815147 5.371954 5.906964 4.185526 1.100928 27 H 3.481736 5.906703 5.424140 2.891458 1.099695 28 H 3.124530 5.613800 5.672354 3.639606 1.103134 29 H 2.156526 2.848713 5.413923 5.911841 4.182137 30 H 2.164571 4.159497 5.931946 5.420809 2.881137 31 H 2.126150 3.466263 5.521577 5.571972 3.621813 32 S 4.929867 4.293908 6.191751 7.400031 6.731750 16 17 18 19 20 16 C 0.000000 17 H 4.207694 0.000000 18 H 3.013014 1.778222 0.000000 19 H 3.262180 1.786150 1.783669 0.000000 20 H 5.420331 2.256084 3.747404 3.646220 0.000000 21 H 5.529422 3.173314 4.583125 3.816478 1.778744 22 H 5.929725 3.841166 5.061507 4.885169 1.780328 23 H 5.406353 6.199303 6.444206 6.468843 5.104176 24 H 5.906519 5.408195 6.116124 6.030946 3.810314 25 H 5.594577 5.887678 6.450194 5.995658 4.697884 26 H 2.938261 6.224150 5.416178 5.747357 6.502380 27 H 4.224558 6.552238 6.197366 6.362593 6.208422 28 H 3.519229 6.425538 5.969113 5.765083 6.480531 29 H 1.100395 3.893420 2.364291 3.025597 5.448109 30 H 1.098416 5.191820 3.928479 4.355410 6.247687 31 H 1.103587 4.548545 3.509537 3.223858 5.842276 32 S 4.906504 4.476592 3.373268 5.155798 5.642581 21 22 23 24 25 21 H 0.000000 22 H 1.782492 0.000000 23 H 4.706971 3.833925 0.000000 24 H 3.414063 2.242974 1.778257 0.000000 25 H 3.712159 3.367635 1.782792 1.783504 0.000000 26 H 6.417834 6.209441 3.809924 5.108966 4.651878 27 H 5.923666 5.441295 2.242517 3.835400 3.326463 28 H 5.909567 5.964230 3.430602 4.720301 3.677223 29 H 5.837121 6.243268 6.190808 6.517496 6.422253 30 H 6.371545 6.577362 5.434066 6.229384 5.880632 31 H 5.676348 6.358262 5.889680 6.371521 5.792938 32 S 7.044128 6.718987 7.597755 7.467126 8.307719 26 27 28 29 30 26 H 0.000000 27 H 1.780617 0.000000 28 H 1.781161 1.782143 0.000000 29 H 3.822832 5.136673 4.595919 0.000000 30 H 2.272925 3.865392 3.233743 1.781722 0.000000 31 H 3.488558 4.707969 3.602076 1.786189 1.782477 32 S 6.341519 7.206710 7.611798 4.101156 5.183722 31 32 31 H 0.000000 32 S 5.834942 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.441687 0.015728 -0.526635 2 16 0 0.975185 -1.787312 -0.357253 3 16 0 3.048514 -1.580193 -0.464448 4 16 0 3.074328 1.568152 -0.372489 5 16 0 1.000808 1.792981 -0.317600 6 8 0 -1.022863 0.025375 -2.121949 7 6 0 -1.137993 0.476809 1.706716 8 6 0 -1.944028 1.221129 0.754701 9 6 0 -2.701928 0.255855 -0.004392 10 6 0 -2.303313 -1.061771 0.408020 11 6 0 -1.364576 -0.907911 1.498535 12 6 0 -0.229887 1.049975 2.759128 13 6 0 -2.100384 2.713440 0.712658 14 6 0 -3.679151 0.569819 -1.096321 15 6 0 -2.803586 -2.367373 -0.139052 16 6 0 -0.791721 -2.012817 2.331158 17 1 0 -0.050900 2.120706 2.595466 18 1 0 0.747603 0.540840 2.764250 19 1 0 -0.685977 0.920104 3.755451 20 1 0 -1.157804 3.219889 0.965597 21 1 0 -2.861699 3.036887 1.442236 22 1 0 -2.415735 3.055512 -0.283466 23 1 0 -3.658257 -0.201404 -1.879592 24 1 0 -3.454038 1.537224 -1.567078 25 1 0 -4.701349 0.615345 -0.686601 26 1 0 -2.019111 -3.138218 -0.089662 27 1 0 -3.113729 -2.264300 -1.189059 28 1 0 -3.670563 -2.730358 0.438441 29 1 0 0.218780 -1.762273 2.687507 30 1 0 -0.736472 -2.960365 1.778330 31 1 0 -1.440616 -2.166449 3.210497 32 16 0 3.441707 -0.045419 0.820790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4292724 0.2285876 0.2065469 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2280.0906711722 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39843 LenP2D= 82988. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.51D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 0.003179 -0.000692 -0.001301 Ang= 0.40 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20892963. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 315. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1585 737. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 315. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2476 1006. Error on total polarization charges = 0.01951 SCF Done: E(RMN15L) = -2534.03274675 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39843 LenP2D= 82988. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000084179 0.000046410 0.000380873 2 16 -0.000132847 0.000031149 -0.000006843 3 16 0.000196398 -0.000111267 -0.000308015 4 16 0.000131136 0.000576685 -0.000273250 5 16 -0.000532757 0.000006859 -0.000115769 6 8 0.000273296 -0.000204545 0.000064101 7 6 -0.000009894 -0.000002927 -0.000095148 8 6 -0.000082391 -0.000006032 0.000203794 9 6 0.000079882 0.000097985 0.000096316 10 6 -0.000010262 -0.000065884 -0.000196148 11 6 -0.000037296 -0.000154576 -0.000126496 12 6 -0.000053722 -0.000010829 -0.000055069 13 6 0.000038290 -0.000053390 0.000041773 14 6 -0.000028048 0.000014004 -0.000061735 15 6 -0.000031858 0.000023152 0.000021806 16 6 0.000013752 0.000041826 -0.000104830 17 1 0.000039349 -0.000081957 -0.000016230 18 1 0.000032416 0.000035920 0.000002251 19 1 -0.000041467 -0.000012971 -0.000020276 20 1 0.000076676 0.000028558 0.000000263 21 1 -0.000016216 0.000002692 -0.000028363 22 1 -0.000014019 0.000013868 -0.000001394 23 1 0.000006516 0.000042828 0.000047579 24 1 0.000029373 -0.000031525 0.000031759 25 1 -0.000014206 0.000007901 -0.000001577 26 1 0.000052322 0.000095434 0.000011301 27 1 -0.000038767 -0.000028620 0.000014567 28 1 -0.000007067 0.000015868 -0.000035865 29 1 0.000084864 0.000028178 0.000023334 30 1 -0.000054893 0.000008490 0.000022092 31 1 0.000036415 -0.000039230 -0.000084113 32 16 -0.000069156 -0.000314052 0.000569314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576685 RMS 0.000138979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524760 RMS 0.000070461 Search for a local minimum. Step number 21 out of a maximum of 192 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 21 DE= -2.53D-05 DEPred=-1.33D-05 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 4.0363D+00 4.4117D-01 Trust test= 1.90D+00 RLast= 1.47D-01 DXMaxT set to 2.40D+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 --- 0.00029 0.00099 0.00374 0.00432 0.00774 Eigenvalues --- 0.00904 0.01054 0.01838 0.01986 0.02058 Eigenvalues --- 0.02838 0.02992 0.03988 0.04140 0.04248 Eigenvalues --- 0.04417 0.04802 0.05032 0.05208 0.05730 Eigenvalues --- 0.05774 0.05794 0.05804 0.05820 0.05823 Eigenvalues --- 0.05913 0.05960 0.05968 0.06054 0.06333 Eigenvalues --- 0.07000 0.08129 0.08448 0.08852 0.09218 Eigenvalues --- 0.10001 0.13230 0.15878 0.15952 0.15989 Eigenvalues --- 0.15997 0.15997 0.16000 0.16001 0.16001 Eigenvalues --- 0.16004 0.16006 0.16009 0.16014 0.16029 Eigenvalues --- 0.16061 0.16098 0.16187 0.17642 0.19120 Eigenvalues --- 0.19961 0.20556 0.21875 0.22191 0.22525 Eigenvalues --- 0.23449 0.23771 0.27442 0.31134 0.31500 Eigenvalues --- 0.32474 0.32766 0.33103 0.33448 0.33966 Eigenvalues --- 0.34284 0.36727 0.38570 0.39363 0.50841 Eigenvalues --- 0.51975 0.57469 0.57530 0.57630 0.57661 Eigenvalues --- 0.57669 0.57730 0.57780 0.57828 0.57869 Eigenvalues --- 0.57927 0.57967 0.58025 0.58192 0.58403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.56372809D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.96758 -1.01093 0.10318 -0.05982 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01296970 RMS(Int)= 0.00015133 Iteration 2 RMS(Cart)= 0.00016311 RMS(Int)= 0.00001961 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34521 0.00000 0.00317 -0.00132 0.00184 4.34705 R2 4.34354 -0.00031 0.00230 -0.00112 0.00117 4.34472 R3 3.20858 0.00006 -0.00030 0.00009 -0.00022 3.20836 R4 4.50584 0.00012 0.00600 0.00107 0.00704 4.51287 R5 4.37170 -0.00002 -0.00197 -0.00018 -0.00217 4.36953 R6 4.40719 -0.00003 -0.00979 0.00124 -0.00858 4.39861 R7 4.43190 0.00003 -0.00893 0.00196 -0.00699 4.42490 R8 4.55347 0.00010 0.00127 0.00200 0.00325 4.55672 R9 3.94273 0.00004 -0.00264 0.00149 -0.00115 3.94158 R10 3.85521 -0.00034 0.00175 -0.00142 0.00034 3.85555 R11 3.94272 0.00026 -0.00132 0.00076 -0.00056 3.94216 R12 3.85546 -0.00052 0.00365 -0.00080 0.00286 3.85831 R13 2.74501 0.00004 -0.00013 0.00024 0.00014 2.74515 R14 2.68057 -0.00010 -0.00087 -0.00014 -0.00099 2.67958 R15 2.84135 0.00005 -0.00061 0.00017 -0.00043 2.84092 R16 2.72697 0.00000 0.00045 -0.00045 0.00005 2.72702 R17 2.83661 0.00003 -0.00011 0.00004 -0.00007 2.83654 R18 2.71563 -0.00001 0.00083 -0.00002 0.00083 2.71646 R19 2.83197 -0.00002 0.00034 0.00000 0.00034 2.83231 R20 2.73464 0.00004 0.00101 0.00013 0.00119 2.73583 R21 2.83721 0.00008 0.00000 0.00026 0.00026 2.83747 R22 2.82970 0.00010 -0.00016 0.00026 0.00010 2.82980 R23 2.07465 0.00008 -0.00031 0.00014 -0.00017 2.07447 R24 2.08276 0.00006 -0.00056 0.00015 -0.00040 2.08236 R25 2.08517 0.00004 -0.00013 0.00004 -0.00009 2.08508 R26 2.07778 0.00008 -0.00009 0.00010 0.00001 2.07779 R27 2.08428 0.00004 -0.00016 0.00009 -0.00007 2.08421 R28 2.07760 -0.00002 -0.00006 0.00005 -0.00001 2.07759 R29 2.07761 0.00005 -0.00069 0.00011 -0.00058 2.07703 R30 2.07712 0.00005 -0.00002 0.00017 0.00015 2.07727 R31 2.08284 0.00002 -0.00012 0.00002 -0.00010 2.08275 R32 2.08045 0.00011 -0.00023 0.00013 -0.00010 2.08036 R33 2.07812 0.00003 -0.00040 0.00009 -0.00031 2.07782 R34 2.08462 0.00002 -0.00018 0.00006 -0.00013 2.08449 R35 2.07945 0.00008 -0.00016 0.00014 -0.00002 2.07943 R36 2.07570 0.00005 -0.00044 0.00013 -0.00031 2.07539 R37 2.08548 0.00003 -0.00013 0.00004 -0.00010 2.08538 A1 1.78534 0.00005 -0.00028 0.00035 0.00005 1.78539 A2 1.85937 0.00004 -0.00253 0.00117 -0.00137 1.85801 A3 1.83649 -0.00000 0.00401 0.00027 0.00431 1.84080 A4 2.44641 -0.00001 0.00231 0.00004 0.00232 2.44873 A5 2.29352 -0.00006 -0.00481 -0.00100 -0.00582 2.28770 A6 1.67047 -0.00005 -0.00601 -0.00072 -0.00670 1.66376 A7 1.44398 -0.00001 0.00001 -0.00005 0.00003 1.44401 A8 1.87116 -0.00006 0.00010 -0.00077 -0.00068 1.87048 A9 1.51934 -0.00010 -0.00280 -0.00082 -0.00355 1.51579 A10 1.52508 -0.00006 0.00255 -0.00005 0.00255 1.52762 A11 2.10394 -0.00003 0.00547 0.00023 0.00572 2.10966 A12 2.52727 -0.00011 0.00047 -0.00093 -0.00058 2.52670 A13 2.04915 -0.00014 -0.00624 -0.00126 -0.00749 2.04167 A14 2.46387 0.00003 0.00055 -0.00060 -0.00011 2.46376 A15 1.87042 -0.00001 -0.00095 -0.00115 -0.00209 1.86833 A16 1.44857 0.00007 0.00159 0.00024 0.00187 1.45045 A17 1.67635 0.00016 0.00611 0.00158 0.00772 1.68407 A18 2.29262 0.00016 0.00718 0.00144 0.00860 2.30122 A19 1.03250 -0.00000 0.00057 -0.00032 0.00026 1.03276 A20 1.02833 -0.00003 0.00055 -0.00040 0.00016 1.02849 A21 1.05085 -0.00001 0.00166 -0.00032 0.00136 1.05221 A22 1.03036 -0.00002 -0.00012 -0.00025 -0.00036 1.03000 A23 1.02403 -0.00000 0.00111 -0.00040 0.00073 1.02476 A24 2.13023 -0.00008 0.00027 0.00011 0.00036 2.13059 A25 1.80682 0.00000 0.00041 -0.00012 0.00028 1.80710 A26 1.82223 -0.00006 0.00028 -0.00059 -0.00033 1.82190 A27 2.13885 0.00000 0.00098 0.00013 0.00108 2.13993 A28 2.15669 0.00005 0.00310 0.00081 0.00391 2.16060 A29 1.89166 0.00000 0.00006 -0.00006 -0.00000 1.89165 A30 2.21247 0.00006 -0.00196 -0.00003 -0.00198 2.21049 A31 2.17891 -0.00006 0.00191 0.00008 0.00198 2.18089 A32 2.17747 -0.00002 -0.00126 -0.00001 -0.00126 2.17621 A33 1.86861 0.00001 0.00019 0.00005 0.00024 1.86886 A34 2.19638 -0.00007 0.00065 -0.00012 0.00054 2.19692 A35 2.20877 0.00006 -0.00058 -0.00008 -0.00068 2.20810 A36 2.08332 -0.00002 -0.00224 0.00020 -0.00203 2.08129 A37 1.89302 -0.00002 -0.00016 0.00005 -0.00012 1.89290 A38 2.19644 -0.00002 -0.00220 -0.00052 -0.00270 2.19374 A39 2.19207 0.00005 0.00232 0.00048 0.00280 2.19487 A40 2.11625 -0.00002 0.00180 -0.00025 0.00157 2.11782 A41 1.87415 0.00001 -0.00065 -0.00002 -0.00068 1.87347 A42 2.21471 -0.00002 0.00157 0.00016 0.00173 2.21644 A43 2.19346 0.00002 -0.00111 -0.00012 -0.00125 2.19220 A44 2.21886 0.00000 0.00091 -0.00043 0.00047 2.21933 A45 1.89442 0.00001 0.00047 -0.00004 0.00043 1.89485 A46 2.18657 -0.00002 0.00136 -0.00024 0.00112 2.18769 A47 2.20029 0.00001 -0.00174 0.00032 -0.00143 2.19887 A48 1.94540 0.00002 -0.00013 0.00020 0.00006 1.94547 A49 1.94208 0.00001 -0.00024 0.00017 -0.00007 1.94200 A50 1.91505 -0.00004 0.00024 -0.00033 -0.00009 1.91496 A51 1.88245 0.00000 0.00003 0.00006 0.00009 1.88254 A52 1.89313 0.00000 -0.00032 -0.00011 -0.00043 1.89271 A53 1.88391 0.00001 0.00043 0.00002 0.00044 1.88435 A54 1.94141 -0.00003 0.00005 -0.00004 0.00001 1.94142 A55 1.92295 -0.00003 0.00068 -0.00022 0.00046 1.92341 A56 1.94398 0.00000 -0.00038 -0.00012 -0.00050 1.94348 A57 1.88019 0.00002 -0.00004 0.00011 0.00007 1.88026 A58 1.88706 0.00002 0.00000 0.00023 0.00023 1.88729 A59 1.88609 0.00002 -0.00034 0.00007 -0.00027 1.88582 A60 1.93879 -0.00002 0.00048 0.00020 0.00068 1.93947 A61 1.94217 0.00002 -0.00067 -0.00024 -0.00091 1.94127 A62 1.92043 -0.00002 0.00019 -0.00006 0.00013 1.92056 A63 1.88428 -0.00000 -0.00063 0.00005 -0.00058 1.88370 A64 1.88750 0.00002 0.00089 0.00003 0.00092 1.88842 A65 1.88893 0.00000 -0.00024 0.00003 -0.00022 1.88871 A66 1.93381 -0.00003 -0.00019 -0.00011 -0.00030 1.93351 A67 1.93947 0.00002 0.00059 0.00023 0.00082 1.94029 A68 1.93613 -0.00001 -0.00007 -0.00011 -0.00018 1.93596 A69 1.88538 0.00001 -0.00058 0.00011 -0.00046 1.88492 A70 1.88193 0.00001 -0.00014 0.00001 -0.00013 1.88180 A71 1.88498 -0.00000 0.00037 -0.00014 0.00024 1.88522 A72 1.94268 -0.00003 0.00061 -0.00036 0.00025 1.94293 A73 1.95618 -0.00002 -0.00024 0.00000 -0.00024 1.95594 A74 1.89740 0.00001 -0.00001 0.00026 0.00025 1.89765 A75 1.88937 0.00001 -0.00012 -0.00008 -0.00021 1.88916 A76 1.88979 0.00001 0.00005 0.00005 0.00010 1.88990 A77 1.88653 0.00003 -0.00029 0.00014 -0.00015 1.88638 A78 1.76380 0.00019 -0.00183 0.00084 -0.00100 1.76281 D1 -0.21689 -0.00007 0.00894 0.00122 0.01017 -0.20672 D2 1.74431 -0.00009 0.00803 0.00093 0.00895 1.75326 D3 -1.79242 0.00002 0.01110 0.00193 0.01298 -1.77945 D4 -1.97703 -0.00003 0.00412 0.00084 0.00490 -1.97212 D5 -2.87571 0.00002 0.00608 0.00196 0.00810 -2.86762 D6 -2.82748 0.00006 0.01221 0.00254 0.01478 -2.81270 D7 -2.25126 0.00008 0.01532 0.00253 0.01783 -2.23343 D8 0.18550 0.00006 -0.01010 -0.00041 -0.01052 0.17498 D9 -1.76690 0.00001 -0.00721 -0.00158 -0.00878 -1.77569 D10 2.01712 0.00003 -0.00659 -0.00030 -0.00686 2.01025 D11 2.64588 0.00004 -0.00701 -0.00032 -0.00735 2.63852 D12 2.91089 -0.00003 -0.01099 -0.00149 -0.01253 2.89836 D13 2.26334 -0.00007 -0.02228 -0.00222 -0.02452 2.23882 D14 1.72346 0.00004 -0.01149 -0.00054 -0.01196 1.71150 D15 1.22831 0.00002 0.01107 0.00149 0.01255 1.24086 D16 -0.55091 -0.00001 0.01207 0.00134 0.01344 -0.53747 D17 -2.54252 0.00019 0.01537 0.00402 0.01938 -2.52315 D18 -2.79491 -0.00005 0.00312 0.00021 0.00334 -2.79157 D19 2.75547 -0.00005 0.00153 0.00033 0.00185 2.75732 D20 2.45799 0.00002 0.01422 0.00196 0.01620 2.47419 D21 0.60560 0.00002 0.01084 0.00146 0.01227 0.61787 D22 -1.26554 0.00010 0.00998 0.00233 0.01230 -1.25324 D23 -2.78652 -0.00009 0.00150 -0.00014 0.00136 -2.78516 D24 2.77664 -0.00010 0.00109 0.00003 0.00112 2.77777 D25 -2.03975 0.00002 0.00785 0.00030 0.00810 -2.03165 D26 1.65654 0.00009 0.00650 0.00122 0.00774 1.66428 D27 -0.19144 0.00012 0.00526 0.00196 0.00720 -0.18423 D28 2.79174 -0.00002 -0.00220 -0.00051 -0.00271 2.78904 D29 -2.78606 -0.00006 -0.00338 -0.00065 -0.00401 -2.79007 D30 -0.94052 0.00003 0.00926 0.00094 0.01021 -0.93031 D31 -3.04996 0.00012 0.01968 0.00237 0.02207 -3.02790 D32 0.93309 0.00009 0.00670 0.00224 0.00889 0.94198 D33 -2.76177 0.00000 0.00101 0.00017 0.00118 -2.76059 D34 2.78909 -0.00001 0.00203 0.00004 0.00207 2.79116 D35 0.17372 0.00007 0.00690 0.00155 0.00843 0.18216 D36 -1.57364 0.00001 0.00698 0.00114 0.00808 -1.56556 D37 2.01788 0.00014 0.00434 0.00324 0.00763 2.02551 D38 -2.76417 0.00000 -0.00191 0.00033 -0.00157 -2.76574 D39 2.77625 -0.00001 -0.00289 0.00041 -0.00248 2.77377 D40 0.84192 -0.00006 -0.00348 -0.00164 -0.00514 0.83679 D41 -1.44974 -0.00005 -0.00167 0.00035 -0.00132 -1.45106 D42 -0.78216 0.00006 0.00623 0.00030 0.00654 -0.77562 D43 1.42125 -0.00003 -0.00007 0.00028 0.00021 1.42147 D44 0.03524 0.00002 0.00068 0.00050 0.00118 0.03642 D45 3.03724 0.00001 0.00252 -0.00063 0.00189 3.03913 D46 -3.08863 0.00004 -0.00010 0.00160 0.00150 -3.08713 D47 -0.08663 0.00003 0.00174 0.00047 0.00222 -0.08441 D48 0.00950 -0.00003 -0.00000 -0.00025 -0.00025 0.00924 D49 -3.06921 -0.00003 -0.00129 -0.00089 -0.00218 -3.07139 D50 3.13379 -0.00005 0.00071 -0.00132 -0.00062 3.13317 D51 0.05509 -0.00005 -0.00058 -0.00196 -0.00255 0.05254 D52 1.30863 0.00001 -0.02395 0.00156 -0.02240 1.28623 D53 -0.79346 -0.00000 -0.02374 0.00124 -0.02251 -0.81597 D54 -2.87719 0.00000 -0.02427 0.00133 -0.02296 -2.90015 D55 -0.22952 0.00001 -0.02136 0.00158 -0.01978 -0.24929 D56 -2.33161 -0.00001 -0.02115 0.00126 -0.01988 -2.35149 D57 1.86785 -0.00000 -0.02168 0.00135 -0.02033 1.84751 D58 2.93257 0.00003 -0.02223 0.00285 -0.01938 2.91319 D59 0.83047 0.00001 -0.02202 0.00253 -0.01948 0.81099 D60 -1.25326 0.00002 -0.02255 0.00262 -0.01993 -1.27319 D61 -0.06687 -0.00001 -0.00109 -0.00056 -0.00165 -0.06851 D62 3.13377 -0.00003 -0.00061 -0.00078 -0.00138 3.13238 D63 -3.06759 0.00002 -0.00308 0.00058 -0.00250 -3.07009 D64 0.13305 -0.00000 -0.00260 0.00037 -0.00223 0.13081 D65 -1.02762 0.00001 -0.00244 0.00128 -0.00116 -1.02877 D66 -3.11143 0.00002 -0.00287 0.00131 -0.00156 -3.11298 D67 1.07890 0.00002 -0.00265 0.00145 -0.00120 1.07771 D68 0.64776 0.00001 0.00139 0.00182 0.00321 0.65097 D69 -1.43605 0.00002 0.00096 0.00185 0.00281 -1.43324 D70 2.75428 0.00002 0.00118 0.00199 0.00317 2.75745 D71 -2.66018 -0.00001 0.00368 0.00048 0.00416 -2.65602 D72 1.53919 0.00000 0.00325 0.00052 0.00377 1.54296 D73 -0.55366 -0.00000 0.00346 0.00066 0.00412 -0.54954 D74 0.07278 -0.00001 0.00105 0.00041 0.00146 0.07423 D75 -3.11181 0.00001 -0.00397 0.00070 -0.00328 -3.11509 D76 -3.12767 0.00001 0.00038 0.00058 0.00096 -3.12671 D77 -0.02908 0.00002 -0.00464 0.00087 -0.00378 -0.03285 D78 1.01854 0.00002 0.03857 0.00006 0.03862 1.05716 D79 -1.08144 0.00002 0.03950 0.00002 0.03951 -1.04194 D80 3.10816 0.00001 0.04011 0.00018 0.04028 -3.13474 D81 2.53954 -0.00001 0.03884 -0.00062 0.03823 2.57777 D82 0.43956 -0.00000 0.03977 -0.00066 0.03912 0.47868 D83 -1.65402 -0.00001 0.04038 -0.00049 0.03989 -1.61413 D84 -0.53316 -0.00003 0.03952 -0.00085 0.03868 -0.49448 D85 -2.63314 -0.00003 0.04045 -0.00089 0.03957 -2.59358 D86 1.55646 -0.00003 0.04106 -0.00072 0.04034 1.59680 D87 -0.05080 0.00002 -0.00066 -0.00009 -0.00075 -0.05155 D88 3.02728 0.00002 0.00079 0.00053 0.00132 3.02860 D89 3.13312 0.00001 0.00421 -0.00038 0.00381 3.13694 D90 -0.07198 0.00001 0.00566 0.00023 0.00588 -0.06610 D91 1.03169 0.00001 -0.00273 -0.00097 -0.00370 1.02798 D92 -1.06454 0.00000 -0.00227 -0.00119 -0.00346 -1.06800 D93 3.12137 0.00000 -0.00308 -0.00110 -0.00418 3.11719 D94 2.59665 -0.00004 -0.00193 -0.00124 -0.00318 2.59347 D95 0.50042 -0.00005 -0.00147 -0.00146 -0.00293 0.49748 D96 -1.59685 -0.00005 -0.00229 -0.00137 -0.00366 -1.60051 D97 -0.59547 -0.00002 -0.00781 -0.00090 -0.00871 -0.60417 D98 -2.69170 -0.00003 -0.00735 -0.00112 -0.00846 -2.70016 D99 1.49422 -0.00003 -0.00816 -0.00103 -0.00919 1.48503 D100 1.02404 -0.00003 0.00554 -0.00150 0.00404 1.02808 D101 -1.09481 -0.00001 0.00544 -0.00114 0.00430 -1.09051 D102 3.10410 -0.00003 0.00596 -0.00149 0.00447 3.10858 D103 -0.60308 -0.00005 0.00084 -0.00068 0.00015 -0.60293 D104 -2.72193 -0.00003 0.00074 -0.00032 0.00041 -2.72152 D105 1.47698 -0.00006 0.00126 -0.00067 0.00059 1.47757 D106 2.61229 -0.00005 -0.00078 -0.00141 -0.00220 2.61009 D107 0.49344 -0.00003 -0.00089 -0.00105 -0.00194 0.49150 D108 -1.59084 -0.00006 -0.00036 -0.00140 -0.00176 -1.59260 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.062344 0.001800 NO RMS Displacement 0.012979 0.001200 NO Predicted change in Energy=-7.984278D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.132082 -2.153630 10.820033 2 16 0 1.424410 0.124310 10.951168 3 16 0 3.317663 0.994278 11.047534 4 16 0 4.932101 -1.650629 10.482444 5 16 0 3.261815 -2.895630 10.373215 6 8 0 0.736491 -2.678656 12.385393 7 6 0 0.636801 -2.601335 8.527148 8 6 0 0.369174 -3.767742 9.350629 9 6 0 -0.724925 -3.425637 10.227200 10 6 0 -1.063857 -2.044968 10.014466 11 6 0 -0.239370 -1.560774 8.927397 12 6 0 1.646441 -2.498339 7.418061 13 6 0 0.984772 -5.125888 9.178671 14 6 0 -1.346277 -4.333145 11.245404 15 6 0 -2.120051 -1.253295 10.730202 16 6 0 -0.345914 -0.218195 8.272776 17 1 0 2.357533 -3.334283 7.443206 18 1 0 2.223036 -1.561913 7.488106 19 1 0 1.130468 -2.508166 6.442808 20 1 0 2.038867 -5.049832 8.875288 21 1 0 0.449971 -5.690215 8.396400 22 1 0 0.938005 -5.707491 10.110478 23 1 0 -1.704595 -3.765509 12.115723 24 1 0 -0.625764 -5.082224 11.603283 25 1 0 -2.204945 -4.864510 10.803753 26 1 0 -1.828790 -0.194528 10.808353 27 1 0 -2.282589 -1.636937 11.747735 28 1 0 -3.080896 -1.300106 10.190440 29 1 0 0.631574 0.124607 7.901489 30 1 0 -0.740326 0.544558 8.957469 31 1 0 -1.034426 -0.296411 7.413924 32 16 0 4.345929 0.067774 9.548550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.300361 0.000000 3 S 3.838990 2.085795 0.000000 4 S 3.848002 3.959041 3.149805 0.000000 5 S 2.299124 3.581916 3.948317 2.086100 0.000000 6 O 1.697791 3.222864 4.684310 4.720296 3.236231 7 C 2.388110 3.731668 5.144687 4.814211 3.222619 8 C 2.312258 4.338584 5.852343 5.155917 3.189613 9 C 2.327644 4.212587 6.045752 5.934454 4.024465 10 C 2.341558 3.431420 5.431571 6.027107 4.423094 11 C 2.411313 3.115015 4.865774 5.400959 4.016282 12 C 3.457862 4.405727 5.307018 4.572157 3.391196 13 C 3.398543 5.558742 6.811128 5.418363 3.403809 14 C 3.327686 5.256632 7.083285 6.869937 4.905270 15 C 3.375655 3.809176 5.892455 7.067681 5.638190 16 C 3.524047 3.228799 4.753017 5.898470 4.959457 17 H 3.781354 5.013819 5.713972 4.324356 3.097595 18 H 3.555566 3.933694 4.516840 4.038931 3.343907 19 H 4.391560 5.228924 6.185017 5.613060 4.487858 20 H 3.604481 5.608795 6.548682 4.744295 2.894819 21 H 4.341280 6.425346 7.741745 6.384303 4.429895 22 H 3.629197 5.912128 7.173184 5.705199 3.657279 23 H 3.510514 5.126163 7.001406 7.154444 5.334628 24 H 3.504307 5.633512 7.265215 6.627367 4.626828 25 H 4.299406 6.171083 8.055062 7.833882 5.826433 26 H 3.550350 3.271905 5.287386 6.923590 5.779235 27 H 3.575972 4.180711 6.227069 7.324814 5.849275 28 H 4.344431 4.785964 6.851304 8.025974 6.542865 29 H 3.736144 3.151052 4.227174 5.320463 4.706318 30 H 3.775616 2.972798 4.586709 6.270632 5.464098 31 H 4.443489 4.328392 5.814609 6.844645 5.828467 32 S 4.108542 3.241267 2.040269 2.041731 3.261463 6 7 8 9 10 6 O 0.000000 7 C 3.860307 0.000000 8 C 3.245122 1.452671 0.000000 9 C 2.711367 2.328937 1.443075 0.000000 10 C 3.043699 2.326778 2.337137 1.437490 0.000000 11 C 3.762938 1.417971 2.328124 2.324428 1.447737 12 C 5.053208 1.503348 2.641518 3.791375 3.780553 13 C 4.041491 2.630387 1.501030 2.629321 3.793086 14 C 2.893930 3.784268 2.617752 1.498796 2.613565 15 C 3.595991 3.777684 3.797619 2.630296 1.501523 16 C 4.913155 2.590327 3.777884 3.775064 2.624124 17 H 5.242407 2.161727 2.789215 4.154577 4.469857 18 H 5.238353 2.162441 3.430959 4.434702 4.173668 19 H 5.958070 2.144029 3.259068 4.313451 4.217387 20 H 4.431646 2.842908 2.158142 3.479112 4.466971 21 H 5.006360 3.097286 2.147786 3.140147 4.265869 22 H 3.793374 3.499409 2.159529 2.825919 4.175014 23 H 2.685680 4.440193 3.456338 2.154481 2.790356 24 H 2.871336 4.148673 2.791454 2.155856 3.455602 25 H 3.991439 4.287239 3.152865 2.143182 3.142431 26 H 3.903667 4.132283 4.441156 3.463571 2.153952 27 H 3.256782 4.452536 4.161525 2.817408 2.157781 28 H 4.614181 4.275630 4.324060 3.173300 2.157368 29 H 5.289110 2.796827 4.161640 4.455699 3.470766 30 H 4.931609 3.460968 4.470067 4.168321 2.815593 31 H 5.790228 3.056950 4.215574 4.219285 3.133869 32 S 5.349636 4.682418 5.528557 6.195002 5.826366 11 12 13 14 15 11 C 0.000000 12 C 2.591024 0.000000 13 C 3.777791 3.231342 0.000000 14 C 3.779477 5.193403 3.214594 0.000000 15 C 2.623283 5.167870 5.200399 3.217085 0.000000 16 C 1.497464 3.146280 5.164962 5.173979 3.202801 17 H 3.477364 1.097765 2.847132 5.401170 5.931578 18 H 2.852192 1.101936 4.134396 5.876820 5.428521 19 H 2.991185 1.103377 3.789280 5.703485 5.524701 20 H 4.167326 2.964393 1.099519 4.194078 5.928828 21 H 4.220122 3.546373 1.102916 3.631112 5.633640 22 H 4.470029 4.248488 1.099415 2.897383 5.438348 23 H 4.144052 5.907893 4.208278 1.099117 2.898877 24 H 4.439626 5.418069 2.911096 1.099243 4.201887 25 H 4.277718 5.647553 3.589361 1.102141 3.612961 26 H 2.816183 5.373906 5.906803 4.189509 1.100877 27 H 3.483511 5.909769 5.426649 2.898026 1.099533 28 H 3.120497 5.609774 5.673618 3.649819 1.103067 29 H 2.156743 2.853683 5.415132 5.913139 4.179913 30 H 2.164321 4.162410 5.931177 5.421606 2.877238 31 H 2.126341 3.469229 5.524069 5.574290 3.618274 32 S 4.905402 4.290822 6.197445 7.392470 6.704508 16 17 18 19 20 16 C 0.000000 17 H 4.207948 0.000000 18 H 3.003463 1.778033 0.000000 19 H 3.282142 1.785764 1.783746 0.000000 20 H 5.421708 2.257324 3.758161 3.633485 0.000000 21 H 5.530979 3.177701 4.583845 3.795396 1.778767 22 H 5.929416 3.842072 5.070894 4.870782 1.780479 23 H 5.403489 6.206389 6.457319 6.465328 5.115019 24 H 5.901642 5.409399 6.119063 6.028319 3.813564 25 H 5.608038 5.869504 6.442646 5.974545 4.665112 26 H 2.937454 6.221542 5.413971 5.759177 6.501499 27 H 4.223609 6.552914 6.200865 6.367907 6.210779 28 H 3.511139 6.423526 5.958427 5.765392 6.480898 29 H 1.100386 3.892671 2.355417 3.050925 5.450099 30 H 1.098252 5.189907 3.921449 4.375216 6.247229 31 H 1.103536 4.553560 3.495434 3.243716 5.846001 32 S 4.870603 4.467682 3.377570 5.159485 5.653823 21 22 23 24 25 21 H 0.000000 22 H 1.782284 0.000000 23 H 4.709567 3.843910 0.000000 24 H 3.436708 2.250512 1.777698 0.000000 25 H 3.677733 3.327068 1.783092 1.783384 0.000000 26 H 6.419724 6.207653 3.804806 5.095955 4.685109 27 H 5.926836 5.442632 2.236137 3.825694 3.363682 28 H 5.912585 5.965149 3.417474 4.725274 3.721346 29 H 5.838671 6.243950 6.192775 6.511165 6.431195 30 H 6.372127 6.575283 5.429647 6.218853 5.900160 31 H 5.679949 6.359377 5.881384 6.373518 5.807631 32 S 7.047012 6.729295 7.608764 7.447291 8.295596 26 27 28 29 30 26 H 0.000000 27 H 1.780145 0.000000 28 H 1.780980 1.782110 0.000000 29 H 3.821662 5.137021 4.588196 0.000000 30 H 2.270854 3.863040 3.225100 1.781449 0.000000 31 H 3.487627 4.704980 3.592281 1.786206 1.782205 32 S 6.307382 7.188860 7.578975 4.063555 5.142635 31 32 31 H 0.000000 32 S 5.799783 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.444548 0.015267 -0.529846 2 16 0 0.974267 -1.787930 -0.365225 3 16 0 3.047246 -1.578697 -0.462800 4 16 0 3.071965 1.569693 -0.371680 5 16 0 0.998402 1.793703 -0.327286 6 8 0 -1.029243 0.023243 -2.123760 7 6 0 -1.133964 0.489624 1.706839 8 6 0 -1.948235 1.218556 0.749826 9 6 0 -2.699677 0.240369 0.000861 10 6 0 -2.287514 -1.070567 0.422696 11 6 0 -1.348019 -0.898298 1.510637 12 6 0 -0.230830 1.082543 2.752235 13 6 0 -2.117063 2.708998 0.693512 14 6 0 -3.682351 0.540674 -1.090266 15 6 0 -2.778781 -2.386484 -0.107953 16 6 0 -0.762443 -1.992177 2.349045 17 1 0 -0.047401 2.148856 2.566718 18 1 0 0.744740 0.570657 2.774573 19 1 0 -0.693909 0.976075 3.748059 20 1 0 -1.177280 3.225682 0.935972 21 1 0 -2.877141 3.034086 1.423596 22 1 0 -2.440700 3.037788 -0.304421 23 1 0 -3.686436 -0.254133 -1.849426 24 1 0 -3.441319 1.487861 -1.593331 25 1 0 -4.698587 0.621882 -0.671476 26 1 0 -1.985585 -3.148271 -0.058445 27 1 0 -3.099257 -2.297325 -1.155960 28 1 0 -3.636313 -2.753296 0.480981 29 1 0 0.247006 -1.730369 2.700213 30 1 0 -0.700506 -2.942760 1.802500 31 1 0 -1.406962 -2.145854 3.231525 32 16 0 3.433617 -0.044348 0.825294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4284711 0.2289084 0.2069118 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2280.5829181183 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39853 LenP2D= 83010. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.52D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 0.003069 -0.000774 -0.001449 Ang= 0.40 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20829675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1211 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 125. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2484 637. Error on total polarization charges = 0.01950 SCF Done: E(RMN15L) = -2534.03276747 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39853 LenP2D= 83010. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000344035 0.000324993 0.000631834 2 16 -0.000310381 -0.000106863 -0.000051595 3 16 0.000359934 -0.000108519 -0.000402477 4 16 0.000081700 0.001002020 -0.000451772 5 16 -0.000716641 -0.000037889 -0.000191686 6 8 0.000385038 -0.000301575 0.000072058 7 6 0.000007368 -0.000070455 -0.000110902 8 6 -0.000123726 0.000023818 0.000267283 9 6 0.000063864 0.000103753 0.000108508 10 6 -0.000036747 -0.000096387 -0.000319054 11 6 -0.000133427 -0.000201386 -0.000180030 12 6 -0.000112496 0.000012346 -0.000038542 13 6 0.000038805 -0.000040515 0.000048680 14 6 -0.000015659 0.000016483 -0.000106449 15 6 -0.000015896 0.000009141 0.000013069 16 6 0.000051370 0.000009700 -0.000122698 17 1 0.000045886 -0.000142851 -0.000030208 18 1 0.000077861 0.000070057 0.000016309 19 1 -0.000067091 0.000016402 -0.000044243 20 1 0.000125061 0.000034794 -0.000001660 21 1 -0.000026475 -0.000006673 -0.000070340 22 1 -0.000026423 -0.000002064 0.000011079 23 1 -0.000025249 0.000083555 0.000102608 24 1 0.000024395 -0.000087511 0.000021096 25 1 -0.000053474 0.000024141 -0.000009745 26 1 0.000071027 0.000139717 0.000017027 27 1 -0.000041893 -0.000071944 0.000053195 28 1 -0.000036265 0.000022194 -0.000060078 29 1 0.000147933 0.000049477 0.000028644 30 1 -0.000087301 0.000031949 0.000047619 31 1 0.000044551 -0.000048409 -0.000133016 32 16 -0.000039684 -0.000651501 0.000885487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001002020 RMS 0.000224436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000951310 RMS 0.000108847 Search for a local minimum. Step number 22 out of a maximum of 192 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= -2.07D-05 DEPred=-7.98D-06 R= 2.60D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 4.0363D+00 4.6137D-01 Trust test= 2.60D+00 RLast= 1.54D-01 DXMaxT set to 2.40D+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 --- 0.00018 0.00063 0.00356 0.00416 0.00775 Eigenvalues --- 0.00910 0.01056 0.01815 0.01985 0.02040 Eigenvalues --- 0.02864 0.03010 0.03980 0.04142 0.04234 Eigenvalues --- 0.04481 0.04802 0.05033 0.05245 0.05731 Eigenvalues --- 0.05772 0.05801 0.05812 0.05822 0.05827 Eigenvalues --- 0.05913 0.05961 0.05966 0.06052 0.06436 Eigenvalues --- 0.07080 0.08140 0.08423 0.08931 0.09374 Eigenvalues --- 0.10015 0.13142 0.15873 0.15954 0.15990 Eigenvalues --- 0.15997 0.15999 0.16001 0.16001 0.16002 Eigenvalues --- 0.16004 0.16007 0.16013 0.16015 0.16046 Eigenvalues --- 0.16059 0.16100 0.16158 0.17687 0.19017 Eigenvalues --- 0.20422 0.20691 0.21979 0.22361 0.22628 Eigenvalues --- 0.23440 0.23767 0.27493 0.31125 0.31499 Eigenvalues --- 0.32449 0.32778 0.33101 0.33420 0.33820 Eigenvalues --- 0.34276 0.36714 0.38568 0.39512 0.51711 Eigenvalues --- 0.57082 0.57488 0.57543 0.57643 0.57661 Eigenvalues --- 0.57704 0.57776 0.57788 0.57835 0.57874 Eigenvalues --- 0.57929 0.57967 0.58022 0.58188 0.63554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.86034645D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22249 1.49837 -1.90923 0.18837 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02379042 RMS(Int)= 0.00050639 Iteration 2 RMS(Cart)= 0.00054201 RMS(Int)= 0.00008346 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00008346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34705 -0.00012 0.00617 -0.00198 0.00418 4.35123 R2 4.34472 -0.00043 0.00398 -0.00145 0.00251 4.34722 R3 3.20836 0.00007 -0.00056 0.00012 -0.00044 3.20792 R4 4.51287 0.00015 0.01160 0.00120 0.01270 4.52557 R5 4.36953 0.00001 -0.00376 -0.00030 -0.00412 4.36541 R6 4.39861 0.00006 -0.01847 0.00193 -0.01666 4.38195 R7 4.42490 0.00009 -0.01675 0.00285 -0.01399 4.41091 R8 4.55672 0.00014 0.00252 0.00269 0.00514 4.56186 R9 3.94158 0.00013 -0.00509 0.00219 -0.00289 3.93869 R10 3.85555 -0.00048 0.00302 -0.00194 0.00109 3.85664 R11 3.94216 0.00035 -0.00215 0.00091 -0.00124 3.94092 R12 3.85831 -0.00095 0.00671 -0.00102 0.00571 3.86403 R13 2.74515 0.00002 -0.00024 0.00038 0.00027 2.74542 R14 2.67958 -0.00014 -0.00167 -0.00012 -0.00167 2.67791 R15 2.84092 0.00004 -0.00112 0.00029 -0.00084 2.84008 R16 2.72702 0.00002 0.00084 -0.00071 0.00032 2.72734 R17 2.83654 0.00005 -0.00019 0.00003 -0.00016 2.83637 R18 2.71646 -0.00005 0.00159 -0.00005 0.00163 2.71809 R19 2.83231 0.00000 0.00064 -0.00001 0.00063 2.83294 R20 2.73583 0.00005 0.00192 0.00018 0.00228 2.73811 R21 2.83747 0.00008 0.00007 0.00036 0.00043 2.83790 R22 2.82980 0.00012 -0.00022 0.00036 0.00014 2.82993 R23 2.07447 0.00013 -0.00057 0.00019 -0.00038 2.07409 R24 2.08236 0.00011 -0.00106 0.00022 -0.00083 2.08152 R25 2.08508 0.00007 -0.00024 0.00005 -0.00019 2.08489 R26 2.07779 0.00012 -0.00016 0.00013 -0.00002 2.07777 R27 2.08421 0.00008 -0.00030 0.00013 -0.00018 2.08403 R28 2.07759 0.00000 -0.00014 0.00009 -0.00004 2.07755 R29 2.07703 0.00012 -0.00128 0.00015 -0.00113 2.07590 R30 2.07727 0.00008 -0.00006 0.00026 0.00020 2.07747 R31 2.08275 0.00004 -0.00024 0.00003 -0.00021 2.08254 R32 2.08036 0.00015 -0.00040 0.00017 -0.00023 2.08013 R33 2.07782 0.00008 -0.00076 0.00014 -0.00062 2.07719 R34 2.08449 0.00006 -0.00036 0.00008 -0.00028 2.08422 R35 2.07943 0.00014 -0.00028 0.00018 -0.00011 2.07932 R36 2.07539 0.00009 -0.00084 0.00019 -0.00064 2.07475 R37 2.08538 0.00007 -0.00026 0.00005 -0.00021 2.08517 A1 1.78539 0.00010 -0.00048 0.00041 -0.00020 1.78519 A2 1.85801 0.00007 -0.00472 0.00168 -0.00305 1.85496 A3 1.84080 -0.00002 0.00789 0.00007 0.00805 1.84885 A4 2.44873 -0.00005 0.00455 -0.00012 0.00431 2.45304 A5 2.28770 -0.00011 -0.00933 -0.00100 -0.01037 2.27733 A6 1.66376 -0.00008 -0.01157 -0.00061 -0.01204 1.65173 A7 1.44401 -0.00003 0.00012 -0.00008 0.00037 1.44438 A8 1.87048 -0.00007 0.00007 -0.00103 -0.00103 1.86945 A9 1.51579 -0.00014 -0.00554 -0.00085 -0.00612 1.50966 A10 1.52762 -0.00009 0.00486 -0.00016 0.00491 1.53253 A11 2.10966 -0.00005 0.01051 0.00003 0.01062 2.12028 A12 2.52670 -0.00017 0.00065 -0.00116 -0.00101 2.52569 A13 2.04167 -0.00020 -0.01223 -0.00125 -0.01340 2.02826 A14 2.46376 0.00004 0.00089 -0.00078 -0.00013 2.46363 A15 1.86833 -0.00001 -0.00206 -0.00140 -0.00340 1.86493 A16 1.45045 0.00010 0.00309 0.00027 0.00352 1.45396 A17 1.68407 0.00022 0.01203 0.00172 0.01386 1.69793 A18 2.30122 0.00022 0.01403 0.00147 0.01542 2.31664 A19 1.03276 -0.00001 0.00103 -0.00043 0.00065 1.03342 A20 1.02849 -0.00005 0.00098 -0.00052 0.00051 1.02901 A21 1.05221 -0.00004 0.00312 -0.00046 0.00274 1.05495 A22 1.03000 -0.00004 -0.00024 -0.00032 -0.00050 1.02950 A23 1.02476 -0.00002 0.00209 -0.00057 0.00157 1.02633 A24 2.13059 -0.00012 0.00045 0.00021 0.00054 2.13113 A25 1.80710 -0.00003 0.00083 -0.00017 0.00064 1.80775 A26 1.82190 -0.00008 0.00044 -0.00079 -0.00041 1.82150 A27 2.13993 -0.00004 0.00197 0.00019 0.00201 2.14194 A28 2.16060 0.00005 0.00608 0.00096 0.00703 2.16763 A29 1.89165 0.00000 0.00013 -0.00012 -0.00002 1.89163 A30 2.21049 0.00008 -0.00370 -0.00003 -0.00366 2.20682 A31 2.18089 -0.00008 0.00359 0.00012 0.00368 2.18458 A32 2.17621 -0.00003 -0.00239 0.00002 -0.00236 2.17385 A33 1.86886 0.00002 0.00036 0.00008 0.00046 1.86931 A34 2.19692 -0.00010 0.00113 -0.00002 0.00114 2.19806 A35 2.20810 0.00008 -0.00102 -0.00027 -0.00135 2.20675 A36 2.08129 0.00001 -0.00400 0.00015 -0.00379 2.07750 A37 1.89290 -0.00005 -0.00032 0.00010 -0.00023 1.89267 A38 2.19374 -0.00001 -0.00399 -0.00090 -0.00485 2.18890 A39 2.19487 0.00006 0.00426 0.00080 0.00504 2.19991 A40 2.11782 -0.00002 0.00341 -0.00040 0.00308 2.12090 A41 1.87347 0.00003 -0.00122 -0.00004 -0.00126 1.87221 A42 2.21644 -0.00006 0.00295 0.00022 0.00317 2.21962 A43 2.19220 0.00003 -0.00209 -0.00016 -0.00235 2.18985 A44 2.21933 -0.00002 0.00165 -0.00054 0.00107 2.22041 A45 1.89485 0.00000 0.00088 -0.00007 0.00082 1.89567 A46 2.18769 -0.00003 0.00247 -0.00022 0.00225 2.18994 A47 2.19887 0.00002 -0.00319 0.00034 -0.00288 2.19598 A48 1.94547 0.00001 -0.00021 0.00030 0.00009 1.94556 A49 1.94200 0.00002 -0.00045 0.00021 -0.00023 1.94177 A50 1.91496 -0.00006 0.00037 -0.00042 -0.00005 1.91491 A51 1.88254 0.00001 0.00010 0.00003 0.00013 1.88267 A52 1.89271 0.00001 -0.00062 -0.00015 -0.00077 1.89193 A53 1.88435 0.00002 0.00082 0.00002 0.00084 1.88519 A54 1.94142 -0.00003 0.00004 -0.00002 0.00003 1.94144 A55 1.92341 -0.00004 0.00125 -0.00033 0.00093 1.92434 A56 1.94348 0.00001 -0.00072 -0.00022 -0.00094 1.94254 A57 1.88026 0.00003 -0.00005 0.00017 0.00012 1.88038 A58 1.88729 0.00002 0.00004 0.00033 0.00038 1.88767 A59 1.88582 0.00002 -0.00059 0.00009 -0.00051 1.88531 A60 1.93947 -0.00002 0.00087 0.00033 0.00120 1.94067 A61 1.94127 0.00006 -0.00118 -0.00053 -0.00171 1.93955 A62 1.92056 -0.00004 0.00027 0.00000 0.00026 1.92082 A63 1.88370 0.00000 -0.00115 0.00002 -0.00113 1.88257 A64 1.88842 0.00001 0.00165 0.00012 0.00176 1.89018 A65 1.88871 -0.00000 -0.00042 0.00007 -0.00035 1.88836 A66 1.93351 -0.00003 -0.00037 -0.00017 -0.00053 1.93298 A67 1.94029 -0.00002 0.00110 0.00039 0.00149 1.94178 A68 1.93596 -0.00001 -0.00017 -0.00015 -0.00032 1.93563 A69 1.88492 0.00003 -0.00104 0.00012 -0.00092 1.88400 A70 1.88180 0.00001 -0.00028 0.00002 -0.00025 1.88154 A71 1.88522 0.00001 0.00071 -0.00022 0.00050 1.88571 A72 1.94293 -0.00005 0.00111 -0.00048 0.00062 1.94356 A73 1.95594 -0.00002 -0.00052 0.00003 -0.00049 1.95545 A74 1.89765 0.00001 -0.00001 0.00037 0.00036 1.89801 A75 1.88916 0.00002 -0.00024 -0.00012 -0.00036 1.88880 A76 1.88990 0.00001 0.00008 0.00010 0.00018 1.89007 A77 1.88638 0.00003 -0.00046 0.00014 -0.00032 1.88606 A78 1.76281 0.00028 -0.00327 0.00115 -0.00215 1.76066 D1 -0.20672 -0.00011 0.01721 0.00134 0.01860 -0.18812 D2 1.75326 -0.00012 0.01540 0.00097 0.01630 1.76956 D3 -1.77945 0.00002 0.02148 0.00211 0.02340 -1.75604 D4 -1.97212 -0.00007 0.00789 0.00114 0.00881 -1.96332 D5 -2.86762 0.00004 0.01180 0.00248 0.01453 -2.85308 D6 -2.81270 0.00009 0.02374 0.00282 0.02672 -2.78597 D7 -2.23343 0.00011 0.02970 0.00264 0.03226 -2.20118 D8 0.17498 0.00009 -0.01947 -0.00015 -0.01967 0.15531 D9 -1.77569 -0.00000 -0.01406 -0.00181 -0.01585 -1.79153 D10 2.01025 0.00004 -0.01258 -0.00025 -0.01271 1.99754 D11 2.63852 0.00004 -0.01342 -0.00023 -0.01375 2.62477 D12 2.89836 -0.00006 -0.02130 -0.00151 -0.02303 2.87533 D13 2.23882 -0.00009 -0.04306 -0.00183 -0.04497 2.19385 D14 1.71150 0.00006 -0.02205 -0.00028 -0.02203 1.68946 D15 1.24086 0.00004 0.02138 0.00144 0.02277 1.26363 D16 -0.53747 -0.00002 0.02331 0.00124 0.02466 -0.51281 D17 -2.52315 0.00027 0.03016 0.00447 0.03458 -2.48857 D18 -2.79157 -0.00008 0.00592 0.00028 0.00622 -2.78535 D19 2.75732 -0.00007 0.00288 0.00049 0.00335 2.76068 D20 2.47419 0.00006 0.02749 0.00193 0.02952 2.50372 D21 0.61787 0.00003 0.02092 0.00152 0.02234 0.64021 D22 -1.25324 0.00013 0.01944 0.00272 0.02209 -1.23115 D23 -2.78516 -0.00012 0.00271 -0.00000 0.00268 -2.78248 D24 2.77777 -0.00014 0.00195 0.00023 0.00219 2.77995 D25 -2.03165 0.00002 0.01558 -0.00051 0.01483 -2.01682 D26 1.66428 0.00016 0.01308 0.00080 0.01398 1.67826 D27 -0.18423 0.00019 0.01082 0.00184 0.01257 -0.17166 D28 2.78904 -0.00002 -0.00398 -0.00091 -0.00485 2.78418 D29 -2.79007 -0.00007 -0.00622 -0.00105 -0.00720 -2.79727 D30 -0.93031 0.00001 0.01795 0.00073 0.01872 -0.91159 D31 -3.02790 0.00013 0.03812 0.00204 0.04019 -2.98771 D32 0.94198 0.00011 0.01320 0.00257 0.01556 0.95754 D33 -2.76059 -0.00002 0.00188 0.00024 0.00211 -2.75848 D34 2.79116 -0.00003 0.00382 0.00001 0.00383 2.79500 D35 0.18216 0.00012 0.01367 0.00134 0.01495 0.19710 D36 -1.56556 0.00002 0.01371 0.00088 0.01446 -1.55110 D37 2.02551 0.00021 0.00907 0.00371 0.01301 2.03853 D38 -2.76574 0.00001 -0.00347 0.00031 -0.00315 -2.76889 D39 2.77377 -0.00001 -0.00533 0.00046 -0.00489 2.76888 D40 0.83679 -0.00010 -0.00680 -0.00210 -0.00898 0.82781 D41 -1.45106 -0.00008 -0.00322 0.00061 -0.00258 -1.45364 D42 -0.77562 0.00005 0.01221 0.00010 0.01235 -0.76327 D43 1.42147 0.00002 -0.00030 0.00038 0.00007 1.42153 D44 0.03642 0.00003 0.00146 0.00064 0.00211 0.03853 D45 3.03913 0.00001 0.00482 -0.00098 0.00384 3.04298 D46 -3.08713 0.00006 0.00011 0.00212 0.00223 -3.08491 D47 -0.08441 0.00004 0.00346 0.00050 0.00396 -0.08045 D48 0.00924 -0.00004 -0.00019 -0.00027 -0.00047 0.00877 D49 -3.07139 -0.00004 -0.00262 -0.00109 -0.00374 -3.07513 D50 3.13317 -0.00006 0.00103 -0.00171 -0.00068 3.13249 D51 0.05254 -0.00007 -0.00139 -0.00254 -0.00395 0.04859 D52 1.28623 0.00005 -0.04534 0.00198 -0.04340 1.24283 D53 -0.81597 0.00002 -0.04502 0.00158 -0.04348 -0.85945 D54 -2.90015 0.00003 -0.04600 0.00170 -0.04434 -2.94449 D55 -0.24929 0.00003 -0.04047 0.00203 -0.03842 -0.28771 D56 -2.35149 -0.00000 -0.04015 0.00163 -0.03849 -2.38998 D57 1.84751 0.00001 -0.04113 0.00175 -0.03935 1.80816 D58 2.91319 0.00005 -0.04198 0.00374 -0.03823 2.87496 D59 0.81099 0.00003 -0.04166 0.00334 -0.03830 0.77269 D60 -1.27319 0.00003 -0.04264 0.00346 -0.03916 -1.31235 D61 -0.06851 -0.00002 -0.00217 -0.00077 -0.00294 -0.07145 D62 3.13238 -0.00006 -0.00156 -0.00082 -0.00239 3.12999 D63 -3.07009 0.00002 -0.00578 0.00084 -0.00494 -3.07502 D64 0.13081 -0.00002 -0.00518 0.00079 -0.00439 0.12642 D65 -1.02877 0.00004 -0.00432 0.00143 -0.00289 -1.03167 D66 -3.11298 0.00006 -0.00511 0.00145 -0.00366 -3.11665 D67 1.07771 0.00005 -0.00473 0.00170 -0.00303 1.07467 D68 0.65097 0.00001 0.00299 0.00217 0.00516 0.65613 D69 -1.43324 0.00003 0.00220 0.00219 0.00439 -1.42885 D70 2.75745 0.00002 0.00258 0.00244 0.00502 2.76247 D71 -2.65602 -0.00002 0.00714 0.00027 0.00742 -2.64860 D72 1.54296 -0.00000 0.00636 0.00029 0.00665 1.54961 D73 -0.54954 -0.00001 0.00674 0.00054 0.00728 -0.54226 D74 0.07423 -0.00001 0.00198 0.00061 0.00258 0.07681 D75 -3.11509 0.00001 -0.00748 0.00112 -0.00640 -3.12149 D76 -3.12671 0.00003 0.00103 0.00059 0.00160 -3.12511 D77 -0.03285 0.00005 -0.00843 0.00110 -0.00737 -0.04023 D78 1.05716 0.00003 0.07017 -0.00003 0.07009 1.12725 D79 -1.04194 0.00000 0.07184 0.00007 0.07187 -0.97007 D80 -3.13474 -0.00000 0.07296 0.00032 0.07324 -3.06151 D81 2.57777 0.00000 0.07090 -0.00124 0.06969 2.64746 D82 0.47868 -0.00002 0.07257 -0.00113 0.07146 0.55014 D83 -1.61413 -0.00003 0.07369 -0.00088 0.07283 -1.54129 D84 -0.49448 -0.00004 0.07182 -0.00126 0.07059 -0.42389 D85 -2.59358 -0.00007 0.07349 -0.00115 0.07236 -2.52121 D86 1.59680 -0.00007 0.07461 -0.00090 0.07373 1.67054 D87 -0.05155 0.00003 -0.00112 -0.00020 -0.00131 -0.05286 D88 3.02860 0.00003 0.00159 0.00060 0.00220 3.03080 D89 3.13694 0.00001 0.00805 -0.00071 0.00728 -3.13897 D90 -0.06610 0.00002 0.01076 0.00009 0.01079 -0.05532 D91 1.02798 0.00000 -0.00634 -0.00068 -0.00704 1.02094 D92 -1.06800 -0.00001 -0.00551 -0.00098 -0.00651 -1.07451 D93 3.11719 -0.00000 -0.00704 -0.00086 -0.00792 3.10927 D94 2.59347 -0.00005 -0.00489 -0.00104 -0.00592 2.58755 D95 0.49748 -0.00006 -0.00406 -0.00134 -0.00539 0.49209 D96 -1.60051 -0.00005 -0.00559 -0.00122 -0.00680 -1.60731 D97 -0.60417 -0.00003 -0.01596 -0.00044 -0.01638 -0.62055 D98 -2.70016 -0.00004 -0.01513 -0.00074 -0.01585 -2.71601 D99 1.48503 -0.00003 -0.01665 -0.00062 -0.01726 1.46778 D100 1.02808 -0.00005 0.00900 -0.00093 0.00807 1.03615 D101 -1.09051 -0.00003 0.00888 -0.00045 0.00843 -1.08207 D102 3.10858 -0.00006 0.00977 -0.00088 0.00890 3.11747 D103 -0.60293 -0.00006 0.00014 0.00021 0.00034 -0.60259 D104 -2.72152 -0.00004 0.00002 0.00069 0.00071 -2.72081 D105 1.47757 -0.00007 0.00091 0.00027 0.00117 1.47874 D106 2.61009 -0.00007 -0.00291 -0.00074 -0.00365 2.60645 D107 0.49150 -0.00004 -0.00303 -0.00025 -0.00328 0.48822 D108 -1.59260 -0.00008 -0.00214 -0.00068 -0.00282 -1.59542 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.111004 0.001800 NO RMS Displacement 0.023819 0.001200 NO Predicted change in Energy=-4.810053D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.131073 -2.168804 10.827103 2 16 0 1.404144 0.111400 10.994246 3 16 0 3.288585 0.999197 11.063915 4 16 0 4.923682 -1.621311 10.446989 5 16 0 3.266650 -2.884468 10.358905 6 8 0 0.751039 -2.718265 12.387670 7 6 0 0.637783 -2.604746 8.524534 8 6 0 0.365500 -3.769985 9.348399 9 6 0 -0.725068 -3.422728 10.227623 10 6 0 -1.054767 -2.038333 10.018799 11 6 0 -0.229486 -1.559344 8.928420 12 6 0 1.645012 -2.513041 7.412866 13 6 0 0.974051 -5.131348 9.177559 14 6 0 -1.346272 -4.334013 11.243029 15 6 0 -2.108512 -1.239169 10.730287 16 6 0 -0.328775 -0.213123 8.280003 17 1 0 2.372031 -3.333893 7.460706 18 1 0 2.202998 -1.564354 7.456836 19 1 0 1.129467 -2.560794 6.438621 20 1 0 2.029860 -5.060995 8.878841 21 1 0 0.439615 -5.692775 8.393086 22 1 0 0.919583 -5.712869 10.108970 23 1 0 -1.763337 -3.764851 12.084961 24 1 0 -0.606738 -5.040173 11.646754 25 1 0 -2.160656 -4.915277 10.781091 26 1 0 -1.805759 -0.184440 10.817185 27 1 0 -2.284897 -1.625521 11.744126 28 1 0 -3.064531 -1.271474 10.181273 29 1 0 0.649788 0.125642 7.908006 30 1 0 -0.716451 0.548530 8.969206 31 1 0 -1.020077 -0.282484 7.422775 32 16 0 4.298876 0.099348 9.535962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.302571 0.000000 3 S 3.840204 2.084264 0.000000 4 S 3.850730 3.960925 3.149794 0.000000 5 S 2.300452 3.584385 3.947198 2.085444 0.000000 6 O 1.697558 3.221052 4.691587 4.730803 3.236018 7 C 2.394829 3.750231 5.144280 4.799157 3.217780 8 C 2.310076 4.341975 5.850856 5.157589 3.197176 9 C 2.318828 4.196584 6.030110 5.933094 4.029985 10 C 2.334153 3.408678 5.402181 6.008253 4.416589 11 C 2.414034 3.118938 4.845957 5.372619 4.003150 12 C 3.469820 4.446571 5.326097 4.555301 3.383314 13 C 3.394455 5.565226 6.819017 5.434280 3.420535 14 C 3.316378 5.233390 7.068034 6.877845 4.915476 15 C 3.371721 3.772593 5.852370 7.048265 5.633587 16 C 3.527543 3.236578 4.722835 5.853813 4.938117 17 H 3.772272 5.029190 5.709541 4.285061 3.066249 18 H 3.587908 3.994946 4.556458 4.043066 3.360962 19 H 4.405954 5.288647 6.223236 5.598724 4.476711 20 H 3.601154 5.623177 6.563906 4.760747 2.908179 21 H 4.338309 6.433101 7.748061 6.395482 4.443328 22 H 3.622271 5.911060 7.181638 5.734799 3.683890 23 H 3.536549 5.123271 7.018589 7.210681 5.390280 24 H 3.454935 5.568493 7.210217 6.611626 4.616141 25 H 4.287272 6.166093 8.047062 7.819825 5.810170 26 H 3.544401 3.228366 5.235858 6.891083 5.764504 27 H 3.578399 4.145870 6.198027 7.324356 5.858623 28 H 4.338824 4.747876 6.804196 8.000284 6.535837 29 H 3.743961 3.177127 4.205486 5.269199 4.681414 30 H 3.774788 2.964590 4.542160 6.221186 5.438918 31 H 4.446920 4.334444 5.784909 6.801956 5.810956 32 S 4.104453 3.241328 2.040847 2.044755 3.262803 6 7 8 9 10 6 O 0.000000 7 C 3.866463 0.000000 8 C 3.239124 1.452816 0.000000 9 C 2.709422 2.329586 1.443247 0.000000 10 C 3.055289 2.327740 2.337780 1.438353 0.000000 11 C 3.777690 1.417090 2.327515 2.325023 1.448946 12 C 5.058654 1.502906 2.638816 3.790471 3.782200 13 C 4.022129 2.631204 1.500943 2.628502 3.793486 14 C 2.884364 3.783788 2.614940 1.499127 2.617988 15 C 3.621005 3.777867 3.799392 2.633348 1.501751 16 C 4.930990 2.591118 3.778195 3.775161 2.623331 17 H 5.223178 2.161250 2.789216 4.154003 4.468250 18 H 5.268095 2.161549 3.437910 4.438963 4.171492 19 H 5.963152 2.143529 3.242314 4.305667 4.226289 20 H 4.408587 2.845447 2.158074 3.477464 4.466644 21 H 4.990130 3.097171 2.148310 3.142471 4.269785 22 H 3.766767 3.500040 2.158767 2.822003 4.172338 23 H 2.740266 4.448355 3.467094 2.155169 2.784235 24 H 2.789941 4.150710 2.800189 2.155008 3.444127 25 H 3.985715 4.273389 3.121820 2.143580 3.175041 26 H 3.927328 4.133404 4.441602 3.464388 2.153678 27 H 3.290159 4.457209 4.166874 2.821844 2.158793 28 H 4.638962 4.269605 4.324506 3.178543 2.157226 29 H 5.307113 2.799155 4.163107 4.456656 3.470409 30 H 4.950896 3.460467 4.468106 4.165882 2.812109 31 H 5.806898 3.058639 4.217881 4.220822 3.134254 32 S 5.353347 4.662480 5.520722 6.174418 5.784833 11 12 13 14 15 11 C 0.000000 12 C 2.592332 0.000000 13 C 3.777537 3.227981 0.000000 14 C 3.781985 5.189785 3.207150 0.000000 15 C 2.622971 5.168847 5.202136 3.228308 0.000000 16 C 1.497536 3.152362 5.166421 5.176539 3.197519 17 H 3.474348 1.097562 2.851802 5.397405 5.929021 18 H 2.842985 1.101494 4.146643 5.882481 5.423131 19 H 3.008115 1.103277 3.759479 5.688227 5.536208 20 H 4.167572 2.964669 1.099506 4.185230 5.929614 21 H 4.221318 3.539000 1.102823 3.627368 5.638268 22 H 4.468314 4.246661 1.099391 2.884689 5.437774 23 H 4.144962 5.917123 4.220616 1.098517 2.886755 24 H 4.432587 5.420570 2.933281 1.099348 4.188420 25 H 4.292329 5.621279 3.527661 1.102032 3.676829 26 H 2.818232 5.377694 5.906574 4.196597 1.100756 27 H 3.486731 5.915378 5.431283 2.909991 1.099204 28 H 3.112876 5.602265 5.675934 3.668636 1.102920 29 H 2.157208 2.863264 5.417827 5.915670 4.175667 30 H 2.163777 4.167963 5.929774 5.422745 2.869687 31 H 2.126587 3.475368 5.528770 5.578139 3.611035 32 S 4.860703 4.286620 6.208309 7.378107 6.653770 16 17 18 19 20 16 C 0.000000 17 H 4.207708 0.000000 18 H 2.985515 1.777598 0.000000 19 H 3.320952 1.785022 1.783851 0.000000 20 H 5.424355 2.260767 3.778700 3.607822 0.000000 21 H 5.534419 3.188712 4.585842 3.755679 1.778759 22 H 5.928805 3.844793 5.088335 4.842632 1.780694 23 H 5.399115 6.218579 6.480243 6.457494 5.132985 24 H 5.891747 5.413636 6.126284 6.023817 3.822751 25 H 5.632182 5.837035 6.428128 5.935111 4.604368 26 H 2.935916 6.216022 5.409828 5.782252 6.499995 27 H 4.221544 6.553869 6.206916 6.378166 6.215261 28 H 3.495612 6.419600 5.937610 5.767098 6.481483 29 H 1.100331 3.890318 2.339252 3.099375 5.454202 30 H 1.097911 5.185315 3.908289 4.413522 6.246371 31 H 1.103427 4.562776 3.468798 3.283260 5.852897 32 S 4.805228 4.450457 3.388713 5.168658 5.675331 21 22 23 24 25 21 H 0.000000 22 H 1.781862 0.000000 23 H 4.711670 3.859712 0.000000 24 H 3.479526 2.268691 1.776567 0.000000 25 H 3.615035 3.252041 1.783654 1.783152 0.000000 26 H 6.423372 6.204239 3.798473 5.069909 4.744267 27 H 5.932536 5.445075 2.228211 3.805988 3.430068 28 H 5.918155 5.966942 3.396184 4.731963 3.801851 29 H 5.842383 6.245418 6.197262 6.499441 6.447020 30 H 6.373561 6.571209 5.423020 6.197975 5.934798 31 H 5.687130 6.361368 5.866455 6.375614 5.834550 32 S 7.053279 6.747580 7.627571 7.411826 8.271780 26 27 28 29 30 26 H 0.000000 27 H 1.779187 0.000000 28 H 1.780599 1.782046 0.000000 29 H 3.819579 5.137583 4.573384 0.000000 30 H 2.266906 3.858328 3.208582 1.780896 0.000000 31 H 3.485532 4.698680 3.573123 1.786187 1.781635 32 S 6.244088 7.155224 7.517669 3.995845 5.067196 31 32 31 H 0.000000 32 S 5.736080 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.450024 0.014156 -0.535332 2 16 0 0.973115 -1.789201 -0.379096 3 16 0 3.044834 -1.575636 -0.459872 4 16 0 3.067311 1.572822 -0.370920 5 16 0 0.993884 1.794969 -0.345829 6 8 0 -1.041077 0.017510 -2.126667 7 6 0 -1.127019 0.513478 1.706891 8 6 0 -1.956166 1.213693 0.741029 9 6 0 -2.694984 0.211931 0.010564 10 6 0 -2.257716 -1.086150 0.449477 11 6 0 -1.317484 -0.879878 1.532463 12 6 0 -0.233541 1.142533 2.738741 13 6 0 -2.148202 2.700000 0.658300 14 6 0 -3.687211 0.486700 -1.079101 15 6 0 -2.731766 -2.420447 -0.050707 16 6 0 -0.708969 -1.953191 2.381183 17 1 0 -0.040122 2.198944 2.512408 18 1 0 0.737498 0.625578 2.794689 19 1 0 -0.710632 1.080793 3.731611 20 1 0 -1.214197 3.235307 0.881897 21 1 0 -2.906661 3.028231 1.388522 22 1 0 -2.485986 3.003911 -0.342799 23 1 0 -3.736073 -0.348116 -1.791445 24 1 0 -3.418895 1.393334 -1.639981 25 1 0 -4.690888 0.633064 -0.648188 26 1 0 -1.922774 -3.165277 -0.001488 27 1 0 -3.070887 -2.357233 -1.094378 28 1 0 -3.571408 -2.793715 0.559299 29 1 0 0.298033 -1.670911 2.723227 30 1 0 -0.634376 -2.908917 1.845989 31 1 0 -1.345853 -2.107043 3.269022 32 16 0 3.419106 -0.041813 0.833328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4270204 0.2295032 0.2075835 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2281.4981894630 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39867 LenP2D= 83042. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.51D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999979 0.005732 -0.001431 -0.002722 Ang= 0.75 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 21067500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 344. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 2372 2116. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2159. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1457 52. Error on total polarization charges = 0.01949 SCF Done: E(RMN15L) = -2534.03278518 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39867 LenP2D= 83042. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.001007217 0.001010824 0.001202094 2 16 -0.000752296 -0.000439127 -0.000163355 3 16 0.000751062 -0.000086590 -0.000637335 4 16 -0.000029689 0.001857240 -0.000804282 5 16 -0.001096315 -0.000149868 -0.000335693 6 8 0.000612260 -0.000528090 0.000101058 7 6 0.000002605 -0.000247658 -0.000094549 8 6 -0.000226786 0.000154797 0.000418098 9 6 0.000001755 0.000086068 0.000027099 10 6 -0.000114911 -0.000209401 -0.000614848 11 6 -0.000323603 -0.000291092 -0.000226501 12 6 -0.000236199 0.000058547 0.000011387 13 6 0.000027802 -0.000015626 0.000057049 14 6 0.000000876 -0.000053219 -0.000245388 15 6 0.000044468 0.000010594 -0.000016788 16 6 0.000117510 -0.000051963 -0.000173982 17 1 0.000064153 -0.000284823 -0.000062582 18 1 0.000175317 0.000171377 0.000042162 19 1 -0.000119985 0.000054501 -0.000096825 20 1 0.000240509 0.000057531 -0.000015927 21 1 -0.000058727 -0.000028135 -0.000164598 22 1 -0.000065282 -0.000025056 0.000065566 23 1 -0.000129386 0.000204177 0.000228008 24 1 0.000052079 -0.000209348 0.000018290 25 1 -0.000130884 0.000067849 -0.000037813 26 1 0.000106306 0.000232653 0.000022721 27 1 -0.000042021 -0.000184517 0.000151579 28 1 -0.000098388 0.000030086 -0.000114001 29 1 0.000290445 0.000090174 0.000023432 30 1 -0.000143664 0.000104653 0.000121030 31 1 0.000054562 -0.000054445 -0.000231389 32 16 0.000019212 -0.001332112 0.001546283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001857240 RMS 0.000426908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001808718 RMS 0.000197629 Search for a local minimum. Step number 23 out of a maximum of 192 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 20 21 22 23 DE= -1.77D-05 DEPred=-4.81D-07 R= 3.68D+01 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 4.0363D+00 8.5084D-01 Trust test= 3.68D+01 RLast= 2.84D-01 DXMaxT set to 2.40D+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 --- 0.00018 0.00063 0.00349 0.00417 0.00773 Eigenvalues --- 0.00904 0.01049 0.01732 0.01981 0.02043 Eigenvalues --- 0.02857 0.02953 0.03945 0.04139 0.04193 Eigenvalues --- 0.04502 0.04805 0.05049 0.05271 0.05731 Eigenvalues --- 0.05763 0.05802 0.05815 0.05827 0.05830 Eigenvalues --- 0.05914 0.05962 0.05964 0.06048 0.06445 Eigenvalues --- 0.07013 0.08154 0.08342 0.08978 0.09283 Eigenvalues --- 0.09993 0.12994 0.15867 0.15948 0.15990 Eigenvalues --- 0.15997 0.15999 0.16000 0.16001 0.16001 Eigenvalues --- 0.16003 0.16008 0.16010 0.16020 0.16046 Eigenvalues --- 0.16078 0.16101 0.16154 0.17740 0.18958 Eigenvalues --- 0.20125 0.20602 0.21938 0.22275 0.22504 Eigenvalues --- 0.23443 0.23760 0.26125 0.31137 0.31503 Eigenvalues --- 0.32443 0.32782 0.33106 0.33406 0.33736 Eigenvalues --- 0.34311 0.36700 0.38494 0.39208 0.51218 Eigenvalues --- 0.51948 0.57478 0.57537 0.57635 0.57662 Eigenvalues --- 0.57680 0.57721 0.57780 0.57834 0.57868 Eigenvalues --- 0.57929 0.57967 0.58019 0.58153 0.58337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.97659593D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.74980 1.33440 1.83577 -2.00000 0.57963 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00482087 RMS(Int)= 0.00003068 Iteration 2 RMS(Cart)= 0.00003010 RMS(Int)= 0.00001028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35123 -0.00040 -0.00384 0.00415 0.00031 4.35154 R2 4.34722 -0.00065 -0.00253 0.00186 -0.00067 4.34655 R3 3.20792 0.00013 0.00054 -0.00058 -0.00004 3.20788 R4 4.52557 0.00019 -0.01738 0.01837 0.00098 4.52655 R5 4.36541 0.00008 0.00530 -0.00509 0.00022 4.36563 R6 4.38195 0.00030 0.01967 -0.01949 0.00019 4.38214 R7 4.41091 0.00022 0.01668 -0.01713 -0.00043 4.41048 R8 4.56186 0.00019 -0.00847 0.00893 0.00047 4.56233 R9 3.93869 0.00036 0.00215 -0.00243 -0.00028 3.93841 R10 3.85664 -0.00078 -0.00028 -0.00009 -0.00038 3.85627 R11 3.94092 0.00052 0.00131 -0.00076 0.00055 3.94147 R12 3.86403 -0.00181 -0.00734 0.00748 0.00015 3.86417 R13 2.74542 -0.00005 -0.00079 0.00086 0.00006 2.74548 R14 2.67791 -0.00024 0.00212 -0.00236 -0.00025 2.67766 R15 2.84008 0.00000 0.00096 -0.00104 -0.00008 2.84001 R16 2.72734 -0.00002 0.00020 -0.00043 -0.00025 2.72710 R17 2.83637 0.00007 0.00022 -0.00013 0.00009 2.83646 R18 2.71809 -0.00015 -0.00210 0.00209 -0.00003 2.71806 R19 2.83294 0.00005 -0.00085 0.00088 0.00002 2.83296 R20 2.73811 0.00003 -0.00325 0.00321 -0.00004 2.73807 R21 2.83790 0.00006 -0.00078 0.00092 0.00013 2.83803 R22 2.82993 0.00018 -0.00041 0.00053 0.00013 2.83006 R23 2.07409 0.00025 0.00039 -0.00037 0.00002 2.07411 R24 2.08152 0.00024 0.00097 -0.00100 -0.00004 2.08149 R25 2.08489 0.00014 0.00021 -0.00019 0.00002 2.08491 R26 2.07777 0.00024 -0.00005 0.00010 0.00004 2.07781 R27 2.08403 0.00017 0.00013 -0.00013 0.00001 2.08404 R28 2.07755 0.00006 -0.00004 -0.00001 -0.00005 2.07750 R29 2.07590 0.00032 0.00128 -0.00111 0.00016 2.07606 R30 2.07747 0.00017 -0.00041 0.00034 -0.00008 2.07739 R31 2.08254 0.00008 0.00025 -0.00026 -0.00002 2.08252 R32 2.08013 0.00025 0.00018 -0.00008 0.00011 2.08023 R33 2.07719 0.00022 0.00070 -0.00069 0.00001 2.07720 R34 2.08422 0.00014 0.00028 -0.00026 0.00002 2.08424 R35 2.07932 0.00028 0.00003 0.00003 0.00006 2.07938 R36 2.07475 0.00021 0.00070 -0.00069 0.00001 2.07477 R37 2.08517 0.00014 0.00024 -0.00024 -0.00000 2.08517 A1 1.78519 0.00020 0.00003 0.00011 0.00016 1.78535 A2 1.85496 0.00016 0.00305 -0.00320 -0.00015 1.85481 A3 1.84885 -0.00007 -0.01089 0.01223 0.00135 1.85020 A4 2.45304 -0.00015 -0.00562 0.00633 0.00073 2.45377 A5 2.27733 -0.00024 0.01464 -0.01627 -0.00164 2.27570 A6 1.65173 -0.00016 0.01640 -0.01788 -0.00149 1.65023 A7 1.44438 -0.00011 -0.00058 0.00077 0.00018 1.44456 A8 1.86945 -0.00012 0.00216 -0.00248 -0.00032 1.86912 A9 1.50966 -0.00023 0.00849 -0.00950 -0.00103 1.50863 A10 1.53253 -0.00013 -0.00676 0.00751 0.00073 1.53326 A11 2.12028 -0.00010 -0.01430 0.01566 0.00135 2.12164 A12 2.52569 -0.00032 0.00227 -0.00291 -0.00061 2.52508 A13 2.02826 -0.00032 0.01853 -0.02051 -0.00199 2.02627 A14 2.46363 0.00004 0.00081 -0.00121 -0.00037 2.46325 A15 1.86493 -0.00002 0.00548 -0.00643 -0.00097 1.86396 A16 1.45396 0.00018 -0.00511 0.00576 0.00061 1.45457 A17 1.69793 0.00036 -0.01967 0.02186 0.00217 1.70010 A18 2.31664 0.00035 -0.02148 0.02368 0.00222 2.31885 A19 1.03342 -0.00006 -0.00047 0.00027 -0.00020 1.03322 A20 1.02901 -0.00011 -0.00036 0.00022 -0.00015 1.02885 A21 1.05495 -0.00012 -0.00325 0.00322 -0.00004 1.05491 A22 1.02950 -0.00009 0.00087 -0.00097 -0.00012 1.02938 A23 1.02633 -0.00005 -0.00161 0.00152 -0.00010 1.02624 A24 2.13113 -0.00022 -0.00087 0.00070 -0.00015 2.13097 A25 1.80775 -0.00010 -0.00064 0.00065 0.00002 1.80776 A26 1.82150 -0.00013 0.00114 -0.00137 -0.00023 1.82127 A27 2.14194 -0.00014 -0.00277 0.00312 0.00035 2.14229 A28 2.16763 0.00002 -0.01009 0.01110 0.00101 2.16864 A29 1.89163 0.00001 0.00017 -0.00014 0.00003 1.89166 A30 2.20682 0.00013 0.00509 -0.00546 -0.00038 2.20644 A31 2.18458 -0.00014 -0.00523 0.00556 0.00034 2.18492 A32 2.17385 -0.00006 0.00327 -0.00359 -0.00032 2.17353 A33 1.86931 0.00005 -0.00070 0.00067 -0.00002 1.86929 A34 2.19806 -0.00015 -0.00167 0.00129 -0.00037 2.19769 A35 2.20675 0.00010 0.00218 -0.00177 0.00040 2.20714 A36 2.07750 0.00008 0.00416 -0.00294 0.00122 2.07872 A37 1.89267 -0.00010 0.00023 -0.00026 -0.00003 1.89264 A38 2.18890 0.00002 0.00671 -0.00586 0.00085 2.18974 A39 2.19991 0.00009 -0.00689 0.00614 -0.00075 2.19916 A40 2.12090 -0.00005 -0.00419 0.00475 0.00056 2.12145 A41 1.87221 0.00008 0.00164 -0.00164 0.00001 1.87222 A42 2.21962 -0.00013 -0.00396 0.00354 -0.00041 2.21920 A43 2.18985 0.00006 0.00295 -0.00263 0.00033 2.19019 A44 2.22041 -0.00008 -0.00101 0.00083 -0.00018 2.22023 A45 1.89567 -0.00003 -0.00095 0.00092 -0.00003 1.89564 A46 2.18994 -0.00003 -0.00331 0.00344 0.00012 2.19007 A47 2.19598 0.00006 0.00397 -0.00407 -0.00008 2.19591 A48 1.94556 -0.00001 -0.00039 0.00053 0.00013 1.94569 A49 1.94177 0.00004 0.00021 -0.00023 -0.00001 1.94176 A50 1.91491 -0.00009 0.00029 -0.00045 -0.00016 1.91475 A51 1.88267 0.00003 -0.00015 0.00019 0.00005 1.88272 A52 1.89193 0.00002 0.00121 -0.00132 -0.00011 1.89182 A53 1.88519 0.00002 -0.00118 0.00129 0.00011 1.88530 A54 1.94144 -0.00005 -0.00002 -0.00016 -0.00019 1.94126 A55 1.92434 -0.00005 -0.00110 0.00117 0.00007 1.92441 A56 1.94254 -0.00002 0.00146 -0.00139 0.00007 1.94261 A57 1.88038 0.00004 -0.00028 0.00028 -0.00000 1.88038 A58 1.88767 0.00005 -0.00069 0.00065 -0.00004 1.88762 A59 1.88531 0.00005 0.00060 -0.00051 0.00009 1.88541 A60 1.94067 -0.00005 -0.00193 0.00200 0.00007 1.94073 A61 1.93955 0.00013 0.00256 -0.00206 0.00050 1.94006 A62 1.92082 -0.00010 -0.00011 -0.00044 -0.00055 1.92028 A63 1.88257 0.00002 0.00124 -0.00088 0.00036 1.88293 A64 1.89018 0.00001 -0.00219 0.00181 -0.00038 1.88980 A65 1.88836 -0.00000 0.00039 -0.00041 -0.00001 1.88834 A66 1.93298 -0.00002 0.00065 -0.00051 0.00014 1.93312 A67 1.94178 -0.00011 -0.00211 0.00196 -0.00015 1.94163 A68 1.93563 -0.00000 0.00061 -0.00076 -0.00016 1.93548 A69 1.88400 0.00008 0.00106 -0.00089 0.00018 1.88418 A70 1.88154 0.00002 0.00036 -0.00045 -0.00008 1.88146 A71 1.88571 0.00004 -0.00053 0.00060 0.00007 1.88578 A72 1.94356 -0.00009 -0.00063 0.00069 0.00006 1.94362 A73 1.95545 -0.00002 0.00072 -0.00099 -0.00027 1.95518 A74 1.89801 0.00004 -0.00077 0.00086 0.00008 1.89810 A75 1.88880 0.00003 0.00059 -0.00061 -0.00002 1.88878 A76 1.89007 0.00000 -0.00033 0.00032 -0.00001 1.89007 A77 1.88606 0.00004 0.00043 -0.00026 0.00017 1.88622 A78 1.76066 0.00047 0.00225 -0.00206 0.00019 1.76085 D1 -0.18812 -0.00019 -0.02609 0.02765 0.00155 -0.18656 D2 1.76956 -0.00018 -0.02263 0.02383 0.00121 1.77077 D3 -1.75604 0.00001 -0.03276 0.03506 0.00231 -1.75373 D4 -1.96332 -0.00016 -0.01236 0.01216 -0.00019 -1.96351 D5 -2.85308 0.00011 -0.02154 0.02285 0.00130 -2.85179 D6 -2.78597 0.00016 -0.03784 0.04085 0.00300 -2.78297 D7 -2.20118 0.00016 -0.04497 0.04852 0.00356 -2.19761 D8 0.15531 0.00018 0.02672 -0.02868 -0.00196 0.15335 D9 -1.79153 -0.00004 0.02257 -0.02431 -0.00174 -1.79328 D10 1.99754 0.00006 0.01735 -0.01814 -0.00080 1.99674 D11 2.62477 0.00003 0.01881 -0.01977 -0.00094 2.62383 D12 2.87533 -0.00015 0.03227 -0.03504 -0.00273 2.87259 D13 2.19385 -0.00011 0.06146 -0.06665 -0.00523 2.18861 D14 1.68946 0.00009 0.02977 -0.03185 -0.00208 1.68739 D15 1.26363 0.00009 -0.03171 0.03489 0.00318 1.26681 D16 -0.51281 -0.00005 -0.03413 0.03747 0.00331 -0.50950 D17 -2.48857 0.00043 -0.04938 0.05474 0.00538 -2.48318 D18 -2.78535 -0.00014 -0.00875 0.00933 0.00057 -2.78477 D19 2.76068 -0.00009 -0.00516 0.00564 0.00048 2.76115 D20 2.50372 0.00016 -0.04114 0.04502 0.00387 2.50759 D21 0.64021 0.00005 -0.03086 0.03333 0.00246 0.64267 D22 -1.23115 0.00022 -0.03135 0.03397 0.00263 -1.22852 D23 -2.78248 -0.00018 -0.00372 0.00323 -0.00049 -2.78297 D24 2.77995 -0.00021 -0.00319 0.00269 -0.00050 2.77946 D25 -2.01682 -0.00001 -0.01968 0.02357 0.00390 -2.01292 D26 1.67826 0.00029 -0.01962 0.02375 0.00409 1.68235 D27 -0.17166 0.00032 -0.01832 0.02234 0.00403 -0.16763 D28 2.78418 -0.00002 0.00671 -0.00572 0.00100 2.78518 D29 -2.79727 -0.00009 0.00979 -0.00891 0.00088 -2.79639 D30 -0.91159 -0.00003 -0.02507 0.02704 0.00195 -0.90963 D31 -2.98771 0.00013 -0.05442 0.05905 0.00466 -2.98305 D32 0.95754 0.00015 -0.02185 0.02367 0.00183 0.95938 D33 -2.75848 -0.00005 -0.00250 0.00197 -0.00054 -2.75902 D34 2.79500 -0.00007 -0.00459 0.00412 -0.00048 2.79452 D35 0.19710 0.00021 -0.02039 0.02307 0.00269 0.19979 D36 -1.55110 0.00002 -0.01939 0.02175 0.00235 -1.54875 D37 2.03853 0.00036 -0.01938 0.02236 0.00293 2.04145 D38 -2.76889 0.00001 0.00459 -0.00480 -0.00020 -2.76910 D39 2.76888 0.00002 0.00662 -0.00678 -0.00015 2.76874 D40 0.82781 -0.00019 0.01354 -0.01425 -0.00071 0.82710 D41 -1.45364 -0.00017 0.00308 -0.00351 -0.00044 -1.45409 D42 -0.76327 0.00003 -0.01672 0.01842 0.00170 -0.76158 D43 1.42153 0.00013 -0.00046 0.00010 -0.00035 1.42118 D44 0.03853 0.00007 -0.00339 0.00385 0.00046 0.03899 D45 3.04298 0.00002 -0.00462 0.00514 0.00051 3.04349 D46 -3.08491 0.00011 -0.00497 0.00629 0.00132 -3.08358 D47 -0.08045 0.00006 -0.00620 0.00758 0.00138 -0.07908 D48 0.00877 -0.00007 0.00062 -0.00076 -0.00014 0.00863 D49 -3.07513 -0.00008 0.00548 -0.00586 -0.00037 -3.07551 D50 3.13249 -0.00010 0.00230 -0.00331 -0.00100 3.13149 D51 0.04859 -0.00012 0.00716 -0.00840 -0.00124 0.04735 D52 1.24283 0.00013 0.06010 -0.06496 -0.00485 1.23798 D53 -0.85945 0.00008 0.06041 -0.06541 -0.00499 -0.86444 D54 -2.94449 0.00008 0.06156 -0.06658 -0.00501 -2.94950 D55 -0.28771 0.00006 0.05364 -0.05864 -0.00501 -0.29272 D56 -2.38998 0.00001 0.05395 -0.05909 -0.00515 -2.39513 D57 1.80816 0.00001 0.05510 -0.06026 -0.00517 1.80299 D58 2.87496 0.00010 0.05173 -0.05572 -0.00400 2.87097 D59 0.77269 0.00005 0.05204 -0.05617 -0.00414 0.76855 D60 -1.31235 0.00006 0.05319 -0.05734 -0.00416 -1.31651 D61 -0.07145 -0.00005 0.00486 -0.00546 -0.00060 -0.07205 D62 3.12999 -0.00014 0.00440 -0.00625 -0.00185 3.12814 D63 -3.07502 0.00003 0.00649 -0.00707 -0.00058 -3.07560 D64 0.12642 -0.00006 0.00603 -0.00786 -0.00183 0.12459 D65 -1.03167 0.00011 0.00292 -0.00188 0.00104 -1.03063 D66 -3.11665 0.00013 0.00400 -0.00289 0.00111 -3.11553 D67 1.07467 0.00012 0.00302 -0.00211 0.00090 1.07558 D68 0.65613 0.00002 -0.00793 0.00886 0.00093 0.65707 D69 -1.42885 0.00004 -0.00685 0.00786 0.00101 -1.42784 D70 2.76247 0.00003 -0.00783 0.00863 0.00080 2.76327 D71 -2.64860 -0.00005 -0.00970 0.01065 0.00095 -2.64765 D72 1.54961 -0.00003 -0.00862 0.00964 0.00102 1.55063 D73 -0.54226 -0.00004 -0.00960 0.01041 0.00082 -0.54144 D74 0.07681 0.00001 -0.00439 0.00491 0.00052 0.07733 D75 -3.12149 0.00003 0.00807 -0.00888 -0.00080 -3.12229 D76 -3.12511 0.00009 -0.00333 0.00518 0.00185 -3.12326 D77 -0.04023 0.00012 0.00914 -0.00860 0.00053 -0.03969 D78 1.12725 0.00005 -0.08278 0.06714 -0.01565 1.11160 D79 -0.97007 -0.00003 -0.08478 0.06829 -0.01649 -0.98656 D80 -3.06151 -0.00004 -0.08684 0.07041 -0.01644 -3.07794 D81 2.64746 0.00003 -0.08190 0.06759 -0.01430 2.63316 D82 0.55014 -0.00005 -0.08389 0.06875 -0.01514 0.53500 D83 -1.54129 -0.00006 -0.08596 0.07087 -0.01509 -1.55638 D84 -0.42389 -0.00006 -0.08281 0.06699 -0.01581 -0.43971 D85 -2.52121 -0.00014 -0.08480 0.06814 -0.01665 -2.53787 D86 1.67054 -0.00015 -0.08687 0.07026 -0.01660 1.65394 D87 -0.05286 0.00003 0.00233 -0.00256 -0.00023 -0.05308 D88 3.03080 0.00004 -0.00286 0.00287 0.00001 3.03081 D89 -3.13897 0.00002 -0.00958 0.01067 0.00109 -3.13787 D90 -0.05532 0.00003 -0.01477 0.01610 0.00133 -0.05398 D91 1.02094 -0.00003 0.01133 -0.01672 -0.00538 1.01556 D92 -1.07451 -0.00004 0.01095 -0.01656 -0.00561 -1.08012 D93 3.10927 -0.00002 0.01261 -0.01811 -0.00550 3.10377 D94 2.58755 -0.00005 0.00942 -0.01434 -0.00492 2.58263 D95 0.49209 -0.00007 0.00903 -0.01418 -0.00515 0.48695 D96 -1.60731 -0.00005 0.01070 -0.01573 -0.00504 -1.61235 D97 -0.62055 -0.00003 0.02393 -0.03042 -0.00648 -0.62703 D98 -2.71601 -0.00004 0.02355 -0.03026 -0.00671 -2.72271 D99 1.46778 -0.00002 0.02522 -0.03181 -0.00660 1.46118 D100 1.03615 -0.00010 -0.01166 0.00806 -0.00360 1.03255 D101 -1.08207 -0.00006 -0.01247 0.00905 -0.00343 -1.08550 D102 3.11747 -0.00013 -0.01294 0.00942 -0.00352 3.11395 D103 -0.60259 -0.00007 -0.00191 -0.00204 -0.00395 -0.60654 D104 -2.72081 -0.00003 -0.00273 -0.00105 -0.00378 -2.72459 D105 1.47874 -0.00010 -0.00320 -0.00068 -0.00387 1.47486 D106 2.60645 -0.00009 0.00399 -0.00822 -0.00423 2.60222 D107 0.48822 -0.00005 0.00318 -0.00723 -0.00405 0.48417 D108 -1.59542 -0.00011 0.00271 -0.00686 -0.00415 -1.59956 Item Value Threshold Converged? Maximum Force 0.001809 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.026724 0.001800 NO RMS Displacement 0.004821 0.001200 NO Predicted change in Energy=-1.784940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.132122 -2.169711 10.828015 2 16 0 1.401271 0.110831 10.999121 3 16 0 3.284183 1.001753 11.065702 4 16 0 4.923299 -1.614696 10.441453 5 16 0 3.268050 -2.880872 10.356310 6 8 0 0.755289 -2.722583 12.388131 7 6 0 0.638593 -2.605693 8.524963 8 6 0 0.365867 -3.770616 9.349184 9 6 0 -0.724593 -3.422758 10.228091 10 6 0 -1.053266 -2.038126 10.019330 11 6 0 -0.227884 -1.559788 8.928771 12 6 0 1.644979 -2.515672 7.412447 13 6 0 0.974390 -5.132056 9.178434 14 6 0 -1.348491 -4.333312 11.242519 15 6 0 -2.107483 -1.239015 10.730326 16 6 0 -0.326370 -0.213401 8.280422 17 1 0 2.374068 -3.334550 7.462801 18 1 0 2.200589 -1.565442 7.452540 19 1 0 1.128882 -2.568438 6.438740 20 1 0 2.030487 -5.061554 8.880687 21 1 0 0.440671 -5.693175 8.393249 22 1 0 0.919154 -5.713873 10.109584 23 1 0 -1.752302 -3.764820 12.091450 24 1 0 -0.614782 -5.051422 11.635540 25 1 0 -2.173642 -4.901135 10.782998 26 1 0 -1.802400 -0.185359 10.822619 27 1 0 -2.288531 -1.629223 11.741869 28 1 0 -3.061532 -1.266603 10.177620 29 1 0 0.653125 0.126629 7.911965 30 1 0 -0.717176 0.547435 8.968771 31 1 0 -1.014612 -0.283129 7.420766 32 16 0 4.292452 0.105913 9.534327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.302736 0.000000 3 S 3.840058 2.084114 0.000000 4 S 3.851037 3.961454 3.149951 0.000000 5 S 2.300096 3.584461 3.946933 2.085738 0.000000 6 O 1.697538 3.221006 4.691994 4.731731 3.235324 7 C 2.395350 3.752684 5.144722 4.797261 3.216146 8 C 2.310192 4.342809 5.851368 5.158607 3.198220 9 C 2.318928 4.195240 6.028945 5.934079 4.031287 10 C 2.333925 3.406283 5.399002 6.006397 4.415602 11 C 2.414281 3.119530 4.843819 5.368976 4.000586 12 C 3.471140 4.452207 5.329685 4.553461 3.381428 13 C 3.394331 5.566417 6.820597 5.436995 3.422878 14 C 3.317593 5.231715 7.067946 6.882436 4.920101 15 C 3.372059 3.769044 5.848383 7.046735 5.633110 16 C 3.527688 3.237468 4.719161 5.847453 4.934022 17 H 3.771465 5.032151 5.710756 4.281220 3.062258 18 H 3.591740 4.003379 4.562851 4.043411 3.361802 19 H 4.407349 5.296202 6.228993 5.597225 4.474484 20 H 3.600264 5.624699 6.565800 4.762896 2.909364 21 H 4.338316 6.434268 7.749169 6.397115 4.444853 22 H 3.622511 5.911928 7.183812 5.739909 3.688370 23 H 3.529949 5.114575 7.009890 7.204801 5.384793 24 H 3.465261 5.578384 7.222713 6.626256 4.628617 25 H 4.288447 6.160074 8.044368 7.828403 5.820269 26 H 3.542471 3.222172 5.228924 6.886459 5.761310 27 H 3.581638 4.146578 6.199547 7.328150 5.861910 28 H 4.338819 4.742236 6.797222 7.996768 6.534630 29 H 3.742455 3.176556 4.199329 5.259744 4.675224 30 H 3.776185 2.966608 4.540308 6.217601 5.436964 31 H 4.447135 4.335473 5.780668 6.793851 5.805763 32 S 4.103629 3.241076 2.040648 2.044833 3.262812 6 7 8 9 10 6 O 0.000000 7 C 3.866698 0.000000 8 C 3.238089 1.452848 0.000000 9 C 2.710363 2.329488 1.443117 0.000000 10 C 3.057870 2.327585 2.337639 1.438337 0.000000 11 C 3.779669 1.416955 2.327456 2.324997 1.448924 12 C 5.058833 1.502866 2.638553 3.790188 3.782117 13 C 4.019418 2.631026 1.500991 2.628692 3.793533 14 C 2.886653 3.783950 2.615409 1.499140 2.617485 15 C 3.625570 3.777879 3.799213 2.633127 1.501822 16 C 4.933483 2.591142 3.778257 3.775178 2.623319 17 H 5.220520 2.161318 2.789528 4.154071 4.468017 18 H 5.271426 2.161491 3.438933 4.439594 4.171260 19 H 5.963102 2.143384 3.240079 4.303999 4.226538 20 H 4.404439 2.845199 2.158001 3.477300 4.466223 21 H 4.988235 3.096622 2.148404 3.143132 4.270289 22 H 3.763834 3.500075 2.158838 2.822261 4.172493 23 H 2.731719 4.447447 3.465067 2.155295 2.786360 24 H 2.804814 4.150690 2.798135 2.155346 3.447369 25 H 3.987628 4.275095 3.127778 2.143190 3.167846 26 H 3.928118 4.134693 4.441448 3.463508 2.153885 27 H 3.298171 4.457582 4.166094 2.820318 2.158755 28 H 4.644820 4.267946 4.324749 3.180068 2.157182 29 H 5.307025 2.800279 4.163729 4.456534 3.469716 30 H 4.955118 3.460822 4.468027 4.165138 2.811007 31 H 5.810181 3.057228 4.217474 4.221665 3.135928 32 S 5.353140 4.660719 5.520853 6.172808 5.780037 11 12 13 14 15 11 C 0.000000 12 C 2.592406 0.000000 13 C 3.777419 3.227052 0.000000 14 C 3.781749 5.189810 3.208459 0.000000 15 C 2.623239 5.169056 5.202122 3.226931 0.000000 16 C 1.497603 3.152784 5.166389 5.176139 3.197855 17 H 3.474047 1.097573 2.851934 5.398262 5.928936 18 H 2.841967 1.101475 4.147651 5.883962 5.423092 19 H 3.009725 1.103288 3.755254 5.685811 5.537069 20 H 4.167123 2.964094 1.099529 4.186415 5.929229 21 H 4.221213 3.536786 1.102826 3.628866 5.638667 22 H 4.468382 4.246158 1.099364 2.886469 5.437850 23 H 4.145907 5.915653 4.217801 1.098604 2.891107 24 H 4.434839 5.419507 2.927343 1.099307 4.193092 25 H 4.288208 5.624314 3.540911 1.102024 3.663096 26 H 2.820427 5.379967 5.906244 4.193789 1.100811 27 H 3.487780 5.916265 5.430257 2.906050 1.099209 28 H 3.110488 5.599785 5.677038 3.670589 1.102930 29 H 2.157331 2.866191 5.418573 5.915246 4.174818 30 H 2.163653 4.169478 5.929753 5.421271 2.868350 31 H 2.126706 3.472426 5.527895 5.578643 3.614039 32 S 4.855378 4.287679 6.210677 7.378677 6.648188 16 17 18 19 20 16 C 0.000000 17 H 4.207427 0.000000 18 H 2.983107 1.777622 0.000000 19 H 3.325019 1.784969 1.783913 0.000000 20 H 5.423991 2.260750 3.780388 3.604389 0.000000 21 H 5.534348 3.188553 4.584803 3.749363 1.778779 22 H 5.928942 3.844921 5.090328 4.838682 1.780665 23 H 5.400906 6.215823 6.479359 6.456444 5.128353 24 H 5.894612 5.412266 6.129915 6.017666 3.819262 25 H 5.625846 5.844618 6.430606 5.934704 4.617274 26 H 2.939764 6.216805 5.411652 5.787043 6.499184 27 H 4.223298 6.554266 6.209236 6.378402 6.214594 28 H 3.491376 6.418130 5.933404 5.764856 6.481693 29 H 1.100360 3.891421 2.338552 3.108074 5.454612 30 H 1.097919 5.185898 3.908524 4.417879 6.246452 31 H 1.103426 4.560273 3.461626 3.283531 5.851268 32 S 4.796640 4.450640 3.391630 5.171361 5.678595 21 22 23 24 25 21 H 0.000000 22 H 1.781903 0.000000 23 H 4.712152 3.855293 0.000000 24 H 3.469622 2.262818 1.776838 0.000000 25 H 3.629443 3.267938 1.783476 1.783103 0.000000 26 H 6.424114 6.203205 3.798024 5.074431 4.730532 27 H 5.931063 5.444077 2.229466 3.811062 3.411457 28 H 5.919793 5.968978 3.408506 4.736768 3.790073 29 H 5.843534 6.245940 6.196575 6.502678 6.442969 30 H 6.373151 6.571378 5.423850 6.202366 5.924493 31 H 5.686139 6.360989 5.872107 6.376582 5.828716 32 S 7.054622 6.751294 7.619744 7.422543 8.272851 26 27 28 29 30 26 H 0.000000 27 H 1.779351 0.000000 28 H 1.780597 1.782105 0.000000 29 H 3.820843 5.138534 4.568694 0.000000 30 H 2.269680 3.859673 3.201258 1.780910 0.000000 31 H 3.493246 4.701784 3.571743 1.786205 1.781748 32 S 6.236325 7.154948 7.508575 3.984618 5.060747 31 32 31 H 0.000000 32 S 5.725681 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.450167 0.013737 -0.536125 2 16 0 0.973040 -1.789732 -0.379379 3 16 0 3.044626 -1.575746 -0.458597 4 16 0 3.067249 1.572906 -0.371003 5 16 0 0.993442 1.794538 -0.348553 6 8 0 -1.041415 0.016197 -2.127369 7 6 0 -1.126651 0.518203 1.705656 8 6 0 -1.957886 1.213729 0.738154 9 6 0 -2.695110 0.208262 0.011433 10 6 0 -2.254317 -1.087510 0.453575 11 6 0 -1.313925 -0.875961 1.535374 12 6 0 -0.235126 1.152804 2.735739 13 6 0 -2.152581 2.699502 0.651284 14 6 0 -3.690505 0.476435 -1.077003 15 6 0 -2.726880 -2.424131 -0.042001 16 6 0 -0.702204 -1.945578 2.386569 17 1 0 -0.040844 2.207886 2.503959 18 1 0 0.735568 0.635806 2.796690 19 1 0 -0.714488 1.096873 3.727872 20 1 0 -1.218998 3.236886 0.871750 21 1 0 -2.910317 3.028727 1.381813 22 1 0 -2.492407 2.999915 -0.350151 23 1 0 -3.727414 -0.354252 -1.795006 24 1 0 -3.435475 1.390789 -1.631432 25 1 0 -4.696250 0.605046 -0.645271 26 1 0 -1.915090 -3.166258 0.003072 27 1 0 -3.072866 -2.363214 -1.083559 28 1 0 -3.561349 -2.799420 0.573851 29 1 0 0.306057 -1.661806 2.723728 30 1 0 -0.629465 -2.903463 1.854977 31 1 0 -1.335806 -2.095713 3.277386 32 16 0 3.417526 -0.041478 0.834157 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4269325 0.2295275 0.2076231 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2281.5414617751 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39868 LenP2D= 83048. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.50D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001062 -0.000141 -0.000369 Ang= 0.13 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 21115227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2514. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2026 360. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2514. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2480 2024. Error on total polarization charges = 0.01949 SCF Done: E(RMN15L) = -2534.03281155 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39868 LenP2D= 83048. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000941568 0.000990934 0.001233055 2 16 -0.000806232 -0.000483427 -0.000143101 3 16 0.000750479 -0.000060132 -0.000598311 4 16 -0.000094038 0.001868136 -0.000801617 5 16 -0.001004920 -0.000166063 -0.000345264 6 8 0.000578601 -0.000553614 0.000091597 7 6 0.000027501 -0.000276562 -0.000144111 8 6 -0.000191818 0.000096969 0.000368991 9 6 -0.000035371 0.000062818 0.000118636 10 6 -0.000164260 -0.000180589 -0.000543667 11 6 -0.000312747 -0.000233903 -0.000280711 12 6 -0.000239448 0.000069823 0.000020288 13 6 0.000039067 0.000009749 0.000044766 14 6 0.000019230 -0.000003961 -0.000234942 15 6 0.000082371 0.000036056 -0.000053127 16 6 0.000129205 -0.000057251 -0.000150478 17 1 0.000050072 -0.000278385 -0.000064415 18 1 0.000178967 0.000174159 0.000045511 19 1 -0.000118297 0.000062555 -0.000096291 20 1 0.000238551 0.000056657 -0.000012737 21 1 -0.000051992 -0.000028701 -0.000163093 22 1 -0.000050766 -0.000030536 0.000050932 23 1 -0.000098293 0.000196306 0.000217139 24 1 0.000049777 -0.000162998 0.000030356 25 1 -0.000132836 0.000041058 -0.000031448 26 1 0.000098545 0.000223331 0.000015333 27 1 -0.000039246 -0.000168320 0.000134127 28 1 -0.000097382 0.000029744 -0.000108522 29 1 0.000291202 0.000090718 0.000018803 30 1 -0.000145479 0.000102055 0.000117399 31 1 0.000054135 -0.000049829 -0.000228159 32 16 0.000053854 -0.001376797 0.001493058 ------------------------------------------------------------------- Cartesian Forces: Max 0.001868136 RMS 0.000422033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001826473 RMS 0.000195546 Search for a local minimum. Step number 24 out of a maximum of 192 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 19 20 21 22 23 24 DE= -2.64D-05 DEPred=-1.78D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 5.67D-02 DXNew= 4.0363D+00 1.7008D-01 Trust test= 1.48D+00 RLast= 5.67D-02 DXMaxT set to 2.40D+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 --- 0.00001 0.00071 0.00215 0.00428 0.00737 Eigenvalues --- 0.00866 0.01039 0.01217 0.01982 0.02037 Eigenvalues --- 0.02711 0.02925 0.03896 0.04139 0.04203 Eigenvalues --- 0.04613 0.04808 0.05138 0.05300 0.05720 Eigenvalues --- 0.05761 0.05792 0.05822 0.05827 0.05882 Eigenvalues --- 0.05925 0.05966 0.05978 0.06048 0.06175 Eigenvalues --- 0.06774 0.08091 0.08188 0.08859 0.09958 Eigenvalues --- 0.10231 0.12380 0.15836 0.15894 0.15985 Eigenvalues --- 0.15993 0.15998 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16008 0.16017 0.16037 0.16050 Eigenvalues --- 0.16100 0.16117 0.16222 0.17430 0.17862 Eigenvalues --- 0.19492 0.20569 0.21638 0.22016 0.22482 Eigenvalues --- 0.23467 0.23707 0.24489 0.31191 0.31862 Eigenvalues --- 0.32491 0.32898 0.33115 0.33297 0.33583 Eigenvalues --- 0.34496 0.36623 0.37955 0.39445 0.43730 Eigenvalues --- 0.51723 0.57475 0.57531 0.57600 0.57655 Eigenvalues --- 0.57676 0.57718 0.57782 0.57841 0.57864 Eigenvalues --- 0.57927 0.57971 0.57994 0.58086 0.58243 Eigenvalue 1 is 8.85D-06 Eigenvector: D13 D54 D53 D52 D57 1 0.21515 0.20322 0.20057 0.19752 0.19255 D31 D56 D17 D55 D60 1 -0.19084 0.18991 -0.18887 0.18685 0.17395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-5.03475445D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -2.00000 1.74226 1.25774 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03091813 RMS(Int)= 0.00112372 Iteration 2 RMS(Cart)= 0.00116928 RMS(Int)= 0.00003366 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00003363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35154 -0.00045 -0.00619 0.00730 0.00113 4.35267 R2 4.34655 -0.00060 -0.00114 -0.00699 -0.00811 4.33844 R3 3.20788 0.00014 0.00067 -0.00076 -0.00009 3.20779 R4 4.52655 0.00022 -0.01892 0.02536 0.00646 4.53301 R5 4.36563 0.00007 0.00453 -0.00342 0.00110 4.36673 R6 4.38214 0.00022 0.02039 -0.01599 0.00443 4.38657 R7 4.41048 0.00020 0.01889 -0.01709 0.00185 4.41233 R8 4.56233 0.00023 -0.00787 0.01293 0.00509 4.56742 R9 3.93841 0.00037 0.00449 -0.00520 -0.00072 3.93769 R10 3.85627 -0.00073 -0.00025 -0.00431 -0.00457 3.85170 R11 3.94147 0.00047 -0.00010 0.00692 0.00682 3.94829 R12 3.86417 -0.00183 -0.00763 0.00383 -0.00382 3.86035 R13 2.74548 -0.00004 -0.00053 0.00084 0.00027 2.74576 R14 2.67766 -0.00022 0.00286 -0.00517 -0.00235 2.67531 R15 2.84001 -0.00001 0.00128 -0.00145 -0.00017 2.83983 R16 2.72710 0.00007 0.00033 -0.00272 -0.00243 2.72467 R17 2.83646 0.00007 -0.00006 0.00077 0.00070 2.83716 R18 2.71806 -0.00011 -0.00196 0.00143 -0.00052 2.71754 R19 2.83296 0.00001 -0.00086 0.00099 0.00013 2.83310 R20 2.73807 0.00006 -0.00275 0.00226 -0.00058 2.73749 R21 2.83803 0.00003 -0.00094 0.00228 0.00134 2.83937 R22 2.83006 0.00017 -0.00055 0.00177 0.00123 2.83129 R23 2.07411 0.00023 0.00042 0.00021 0.00063 2.07474 R24 2.08149 0.00025 0.00116 -0.00079 0.00037 2.08185 R25 2.08491 0.00014 0.00017 0.00027 0.00044 2.08535 R26 2.07781 0.00024 -0.00010 0.00075 0.00065 2.07846 R27 2.08404 0.00016 0.00020 0.00015 0.00035 2.08439 R28 2.07750 0.00005 0.00021 -0.00044 -0.00023 2.07727 R29 2.07606 0.00030 0.00093 0.00049 0.00143 2.07749 R30 2.07739 0.00015 -0.00002 -0.00008 -0.00010 2.07729 R31 2.08252 0.00010 0.00031 -0.00020 0.00011 2.08263 R32 2.08023 0.00024 -0.00003 0.00122 0.00119 2.08143 R33 2.07720 0.00019 0.00075 -0.00038 0.00038 2.07758 R34 2.08424 0.00013 0.00029 0.00008 0.00038 2.08461 R35 2.07938 0.00028 -0.00003 0.00094 0.00091 2.08029 R36 2.07477 0.00020 0.00077 -0.00026 0.00051 2.07527 R37 2.08517 0.00014 0.00027 0.00001 0.00027 2.08545 A1 1.78535 0.00023 -0.00022 0.00176 0.00156 1.78691 A2 1.85481 0.00016 0.00428 -0.00295 0.00132 1.85613 A3 1.85020 -0.00008 -0.01417 0.02289 0.00869 1.85889 A4 2.45377 -0.00015 -0.00762 0.01194 0.00431 2.45808 A5 2.27570 -0.00026 0.01795 -0.02978 -0.01181 2.26389 A6 1.65023 -0.00019 0.01962 -0.02969 -0.01011 1.64012 A7 1.44456 -0.00012 -0.00101 0.00228 0.00115 1.44571 A8 1.86912 -0.00011 0.00227 -0.00508 -0.00278 1.86634 A9 1.50863 -0.00024 0.01079 -0.01910 -0.00840 1.50023 A10 1.53326 -0.00015 -0.00836 0.01230 0.00391 1.53717 A11 2.12164 -0.00010 -0.01742 0.02560 0.00813 2.12977 A12 2.52508 -0.00032 0.00310 -0.00988 -0.00661 2.51847 A13 2.02627 -0.00032 0.02282 -0.03787 -0.01508 2.01119 A14 2.46325 0.00003 0.00129 -0.00496 -0.00363 2.45963 A15 1.86396 -0.00002 0.00718 -0.01507 -0.00787 1.85610 A16 1.45457 0.00015 -0.00624 0.01091 0.00468 1.45925 A17 1.70010 0.00035 -0.02393 0.04026 0.01631 1.71641 A18 2.31885 0.00034 -0.02604 0.04207 0.01605 2.33490 A19 1.03322 -0.00003 -0.00022 -0.00181 -0.00203 1.03119 A20 1.02885 -0.00010 -0.00018 -0.00155 -0.00174 1.02711 A21 1.05491 -0.00009 -0.00333 0.00240 -0.00094 1.05396 A22 1.02938 -0.00008 0.00099 -0.00211 -0.00113 1.02825 A23 1.02624 -0.00004 -0.00169 0.00016 -0.00154 1.02470 A24 2.13097 -0.00024 -0.00021 -0.00200 -0.00210 2.12887 A25 1.80776 -0.00010 -0.00086 0.00054 -0.00031 1.80745 A26 1.82127 -0.00011 0.00119 -0.00392 -0.00270 1.81857 A27 2.14229 -0.00018 -0.00359 0.00524 0.00176 2.14405 A28 2.16864 0.00004 -0.01188 0.01881 0.00694 2.17559 A29 1.89166 0.00003 -0.00006 0.00034 0.00029 1.89196 A30 2.20644 0.00013 0.00576 -0.00629 -0.00057 2.20587 A31 2.18492 -0.00016 -0.00565 0.00577 0.00013 2.18505 A32 2.17353 -0.00006 0.00393 -0.00499 -0.00106 2.17247 A33 1.86929 0.00004 -0.00051 0.00009 -0.00043 1.86886 A34 2.19769 -0.00017 -0.00032 -0.00313 -0.00348 2.19421 A35 2.20714 0.00013 0.00051 0.00295 0.00350 2.21065 A36 2.07872 0.00003 0.00112 0.00796 0.00905 2.08777 A37 1.89264 -0.00011 0.00037 -0.00017 0.00019 1.89283 A38 2.18974 0.00003 0.00355 0.00125 0.00473 2.19448 A39 2.19916 0.00009 -0.00408 -0.00038 -0.00444 2.19472 A40 2.12145 -0.00005 -0.00554 0.00764 0.00209 2.12354 A41 1.87222 0.00008 0.00156 -0.00183 -0.00026 1.87196 A42 2.21920 -0.00011 -0.00276 -0.00012 -0.00287 2.21633 A43 2.19019 0.00004 0.00195 0.00080 0.00279 2.19298 A44 2.22023 -0.00006 -0.00082 -0.00158 -0.00236 2.21787 A45 1.89564 -0.00002 -0.00093 0.00077 -0.00015 1.89549 A46 2.19007 -0.00003 -0.00321 0.00093 -0.00227 2.18780 A47 2.19591 0.00006 0.00386 -0.00129 0.00256 2.19847 A48 1.94569 -0.00002 -0.00052 0.00176 0.00124 1.94693 A49 1.94176 0.00004 0.00033 0.00013 0.00046 1.94222 A50 1.91475 -0.00009 0.00055 -0.00257 -0.00201 1.91273 A51 1.88272 0.00003 -0.00031 0.00092 0.00060 1.88332 A52 1.89182 0.00002 0.00130 -0.00175 -0.00045 1.89137 A53 1.88530 0.00002 -0.00137 0.00152 0.00015 1.88545 A54 1.94126 -0.00005 0.00053 -0.00185 -0.00132 1.93994 A55 1.92441 -0.00005 -0.00137 0.00121 -0.00016 1.92424 A56 1.94261 0.00000 0.00097 -0.00026 0.00071 1.94332 A57 1.88038 0.00003 -0.00014 0.00020 0.00006 1.88044 A58 1.88762 0.00003 -0.00036 0.00041 0.00005 1.88768 A59 1.88541 0.00004 0.00036 0.00035 0.00070 1.88611 A60 1.94073 -0.00007 -0.00171 0.00257 0.00085 1.94159 A61 1.94006 0.00010 0.00065 0.00317 0.00381 1.94387 A62 1.92028 -0.00006 0.00131 -0.00532 -0.00401 1.91627 A63 1.88293 0.00002 0.00034 0.00237 0.00270 1.88563 A64 1.88980 0.00001 -0.00109 -0.00180 -0.00289 1.88691 A65 1.88834 -0.00000 0.00049 -0.00106 -0.00057 1.88777 A66 1.93312 -0.00002 0.00024 0.00033 0.00057 1.93369 A67 1.94163 -0.00010 -0.00144 0.00070 -0.00074 1.94089 A68 1.93548 -0.00000 0.00088 -0.00177 -0.00089 1.93458 A69 1.88418 0.00007 0.00062 0.00079 0.00141 1.88559 A70 1.88146 0.00001 0.00057 -0.00109 -0.00051 1.88094 A71 1.88578 0.00004 -0.00084 0.00107 0.00022 1.88601 A72 1.94362 -0.00009 -0.00096 0.00021 -0.00076 1.94286 A73 1.95518 -0.00002 0.00142 -0.00278 -0.00136 1.95382 A74 1.89810 0.00004 -0.00071 0.00156 0.00085 1.89895 A75 1.88878 0.00003 0.00052 -0.00071 -0.00018 1.88859 A76 1.89007 -0.00000 -0.00020 -0.00020 -0.00040 1.88967 A77 1.88622 0.00004 -0.00010 0.00204 0.00194 1.88817 A78 1.76085 0.00045 0.00212 0.00130 0.00342 1.76427 D1 -0.18656 -0.00019 -0.02806 0.02898 0.00090 -0.18566 D2 1.77077 -0.00016 -0.02413 0.02305 -0.00106 1.76971 D3 -1.75373 0.00002 -0.03637 0.04381 0.00750 -1.74623 D4 -1.96351 -0.00016 -0.01050 0.00077 -0.00968 -1.97319 D5 -2.85179 0.00009 -0.02218 0.02432 0.00207 -2.84971 D6 -2.78297 0.00017 -0.04262 0.05577 0.01309 -2.76988 D7 -2.19761 0.00018 -0.05126 0.06742 0.01620 -2.18142 D8 0.15335 0.00017 0.03061 -0.03342 -0.00279 0.15056 D9 -1.79328 -0.00006 0.02516 -0.02908 -0.00391 -1.79718 D10 1.99674 0.00005 0.01838 -0.01398 0.00435 2.00109 D11 2.62383 0.00002 0.02011 -0.01684 0.00328 2.62711 D12 2.87259 -0.00014 0.03717 -0.04781 -0.01061 2.86198 D13 2.18861 -0.00013 0.07226 -0.09845 -0.02606 2.16256 D14 1.68739 0.00008 0.03394 -0.03757 -0.00378 1.68361 D15 1.26681 0.00010 -0.03818 0.05761 0.01946 1.28627 D16 -0.50950 -0.00007 -0.04095 0.06122 0.02028 -0.48921 D17 -2.48318 0.00042 -0.05965 0.09719 0.03750 -2.44568 D18 -2.78477 -0.00015 -0.00955 0.01081 0.00125 -2.78352 D19 2.76115 -0.00012 -0.00565 0.00672 0.00107 2.76223 D20 2.50759 0.00015 -0.04874 0.07443 0.02569 2.53328 D21 0.64267 0.00003 -0.03548 0.05216 0.01675 0.65942 D22 -1.22852 0.00019 -0.03567 0.05455 0.01891 -1.20961 D23 -2.78297 -0.00021 -0.00190 -0.00276 -0.00467 -2.78764 D24 2.77946 -0.00023 -0.00126 -0.00305 -0.00432 2.77513 D25 -2.01292 0.00002 -0.03036 0.05483 0.02456 -1.98836 D26 1.68235 0.00029 -0.02985 0.05872 0.02889 1.71123 D27 -0.16763 0.00034 -0.02790 0.05669 0.02882 -0.13881 D28 2.78518 -0.00001 0.00311 0.00271 0.00580 2.79098 D29 -2.79639 -0.00009 0.00642 -0.00136 0.00502 -2.79137 D30 -0.90963 0.00001 -0.02941 0.04204 0.01266 -0.89697 D31 -2.98305 0.00016 -0.06453 0.09632 0.03169 -2.95136 D32 0.95938 0.00018 -0.02507 0.03924 0.01428 0.97365 D33 -2.75902 -0.00003 -0.00105 -0.00281 -0.00384 -2.76285 D34 2.79452 -0.00003 -0.00339 -0.00036 -0.00375 2.79077 D35 0.19979 0.00023 -0.02687 0.04929 0.02244 0.22224 D36 -1.54875 0.00002 -0.02523 0.04471 0.01955 -1.52920 D37 2.04145 0.00037 -0.02515 0.05266 0.02750 2.06895 D38 -2.76910 0.00002 0.00457 -0.00177 0.00278 -2.76632 D39 2.76874 0.00000 0.00659 -0.00322 0.00335 2.77208 D40 0.82710 -0.00019 0.01341 -0.01410 -0.00064 0.82646 D41 -1.45409 -0.00018 0.00457 -0.00741 -0.00285 -1.45694 D42 -0.76158 0.00000 -0.02062 0.02594 0.00529 -0.75629 D43 1.42118 0.00016 0.00097 -0.00307 -0.00209 1.41909 D44 0.03899 0.00006 -0.00403 0.00793 0.00389 0.04288 D45 3.04349 0.00003 -0.00638 0.00757 0.00120 3.04469 D46 -3.08358 0.00009 -0.00677 0.01748 0.01071 -3.07287 D47 -0.07908 0.00006 -0.00912 0.01713 0.00802 -0.07106 D48 0.00863 -0.00007 0.00103 -0.00272 -0.00168 0.00694 D49 -3.07551 -0.00009 0.00583 -0.01014 -0.00429 -3.07980 D50 3.13149 -0.00010 0.00387 -0.01229 -0.00841 3.12308 D51 0.04735 -0.00012 0.00867 -0.01970 -0.01102 0.03634 D52 1.23798 0.00013 0.06914 -0.06950 -0.00033 1.23764 D53 -0.86444 0.00008 0.06967 -0.07195 -0.00226 -0.86670 D54 -2.94950 0.00008 0.07081 -0.07226 -0.00143 -2.95093 D55 -0.29272 0.00007 0.06333 -0.06600 -0.00267 -0.29539 D56 -2.39513 0.00002 0.06386 -0.06845 -0.00460 -2.39974 D57 1.80299 0.00003 0.06500 -0.06876 -0.00377 1.79922 D58 2.87097 0.00011 0.06007 -0.05482 0.00525 2.87621 D59 0.76855 0.00005 0.06060 -0.05727 0.00331 0.77187 D60 -1.31651 0.00006 0.06174 -0.05758 0.00415 -1.31236 D61 -0.07205 -0.00003 0.00549 -0.01010 -0.00461 -0.07666 D62 3.12814 -0.00009 0.00857 -0.02243 -0.01389 3.11425 D63 -3.07560 0.00003 0.00794 -0.00913 -0.00117 -3.07677 D64 0.12459 -0.00003 0.01102 -0.02145 -0.01045 0.11414 D65 -1.03063 0.00009 0.00053 0.01250 0.01304 -1.01759 D66 -3.11553 0.00012 0.00127 0.01265 0.01392 -3.10161 D67 1.07558 0.00010 0.00110 0.01158 0.01269 1.08826 D68 0.65707 0.00002 -0.00929 0.02188 0.01259 0.66966 D69 -1.42784 0.00004 -0.00855 0.02203 0.01348 -1.41436 D70 2.76327 0.00002 -0.00871 0.02096 0.01224 2.77551 D71 -2.64765 -0.00003 -0.01217 0.02110 0.00892 -2.63873 D72 1.55063 -0.00001 -0.01143 0.02125 0.00980 1.56044 D73 -0.54144 -0.00003 -0.01160 0.02017 0.00857 -0.53288 D74 0.07733 -0.00001 -0.00479 0.00840 0.00362 0.08095 D75 -3.12229 0.00002 0.01045 -0.01271 -0.00222 -3.12451 D76 -3.12326 0.00005 -0.00756 0.02088 0.01329 -3.10997 D77 -0.03969 0.00009 0.00767 -0.00023 0.00744 -0.03225 D78 1.11160 0.00004 -0.04120 -0.05493 -0.09614 1.01546 D79 -0.98656 -0.00000 -0.04092 -0.06181 -0.10274 -1.08930 D80 -3.07794 -0.00003 -0.04280 -0.05903 -0.10184 3.10341 D81 2.63316 0.00001 -0.04474 -0.04354 -0.08827 2.54489 D82 0.53500 -0.00004 -0.04445 -0.05041 -0.09486 0.44014 D83 -1.55638 -0.00006 -0.04634 -0.04763 -0.09396 -1.65034 D84 -0.43971 -0.00006 -0.04134 -0.05801 -0.09934 -0.53905 D85 -2.53787 -0.00010 -0.04105 -0.06488 -0.10593 -2.64380 D86 1.65394 -0.00013 -0.04294 -0.06210 -0.10503 1.54890 D87 -0.05308 0.00005 0.00233 -0.00348 -0.00116 -0.05424 D88 3.03081 0.00006 -0.00280 0.00406 0.00127 3.03208 D89 -3.13787 0.00002 -0.01243 0.01723 0.00482 -3.13305 D90 -0.05398 0.00003 -0.01757 0.02476 0.00725 -0.04674 D91 1.01556 -0.00001 0.02500 -0.05823 -0.03320 0.98236 D92 -1.08012 -0.00002 0.02501 -0.05991 -0.03487 -1.11500 D93 3.10377 -0.00000 0.02645 -0.06053 -0.03406 3.06971 D94 2.58263 -0.00006 0.02221 -0.05392 -0.03173 2.55090 D95 0.48695 -0.00008 0.02222 -0.05560 -0.03340 0.45355 D96 -1.61235 -0.00006 0.02366 -0.05623 -0.03258 -1.64493 D97 -0.62703 -0.00002 0.04004 -0.07877 -0.03874 -0.66577 D98 -2.72271 -0.00003 0.04005 -0.08046 -0.04041 -2.76312 D99 1.46118 -0.00002 0.04149 -0.08108 -0.03959 1.42159 D100 1.03255 -0.00009 0.00066 -0.04181 -0.04114 0.99141 D101 -1.08550 -0.00005 -0.00033 -0.03909 -0.03941 -1.12491 D102 3.11395 -0.00012 -0.00062 -0.04094 -0.04154 3.07241 D103 -0.60654 -0.00007 0.01143 -0.05059 -0.03916 -0.64570 D104 -2.72459 -0.00004 0.01044 -0.04787 -0.03743 -2.76202 D105 1.47486 -0.00010 0.01015 -0.04971 -0.03957 1.43530 D106 2.60222 -0.00009 0.01727 -0.05934 -0.04208 2.56014 D107 0.48417 -0.00006 0.01628 -0.05662 -0.04036 0.44382 D108 -1.59956 -0.00012 0.01598 -0.05847 -0.04249 -1.64205 Item Value Threshold Converged? Maximum Force 0.001826 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.171748 0.001800 NO RMS Displacement 0.030923 0.001200 NO Predicted change in Energy=-1.584071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.140737 -2.173807 10.833372 2 16 0 1.381658 0.108668 11.027296 3 16 0 3.254829 1.019769 11.082732 4 16 0 4.921279 -1.568218 10.409054 5 16 0 3.275752 -2.853437 10.332833 6 8 0 0.790353 -2.751308 12.390675 7 6 0 0.642375 -2.613143 8.528443 8 6 0 0.368484 -3.774913 9.356974 9 6 0 -0.721377 -3.422894 10.232854 10 6 0 -1.044751 -2.037481 10.022915 11 6 0 -0.219284 -1.564298 8.930580 12 6 0 1.640598 -2.532559 7.408001 13 6 0 0.976813 -5.136771 9.185601 14 6 0 -1.362360 -4.328931 11.240757 15 6 0 -2.100801 -1.238146 10.732433 16 6 0 -0.309306 -0.218258 8.278790 17 1 0 2.366781 -3.354659 7.454933 18 1 0 2.200234 -1.584112 7.438529 19 1 0 1.114858 -2.587862 6.439343 20 1 0 2.035879 -5.064955 8.897608 21 1 0 0.449789 -5.693272 8.392386 22 1 0 0.913106 -5.723034 10.113272 23 1 0 -1.684389 -3.769977 12.130958 24 1 0 -0.670723 -5.118787 11.566533 25 1 0 -2.249836 -4.810250 10.798825 26 1 0 -1.781258 -0.191440 10.856832 27 1 0 -2.309220 -1.651247 11.729733 28 1 0 -3.043251 -1.236577 10.159126 29 1 0 0.679893 0.132550 7.946717 30 1 0 -0.732426 0.537308 8.954146 31 1 0 -0.964283 -0.294654 7.393896 32 16 0 4.254256 0.152240 9.532596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.303333 0.000000 3 S 3.838033 2.083734 0.000000 4 S 3.852179 3.965235 3.150965 0.000000 5 S 2.295806 3.583843 3.945189 2.089344 0.000000 6 O 1.697489 3.223028 4.690990 4.731921 3.228366 7 C 2.398766 3.768164 5.152413 4.789320 3.201287 8 C 2.310772 4.347263 5.856468 5.167623 3.202128 9 C 2.321273 4.186386 6.022439 5.942259 4.038727 10 C 2.334905 3.391489 5.381113 5.996902 4.407786 11 C 2.416976 3.123787 4.835145 5.348952 3.980385 12 C 3.480191 4.488031 5.359891 4.549631 3.366205 13 C 3.394286 5.574080 6.833115 5.458042 3.437277 14 C 3.328065 5.221828 7.067673 6.913565 4.951109 15 C 3.375383 3.745447 5.822685 7.037267 5.628157 16 C 3.528836 3.243535 4.700836 5.806844 4.900602 17 H 3.783048 5.072167 5.751972 4.294609 3.059373 18 H 3.604891 4.051521 4.601368 4.028444 3.338401 19 H 4.413570 5.328392 6.257439 5.593490 4.460859 20 H 3.592659 5.632934 6.579094 4.778826 2.913412 21 H 4.338485 6.440003 7.757006 6.409153 4.451523 22 H 3.628688 5.921464 7.203397 5.780609 3.723559 23 H 3.494685 5.065827 6.959621 7.172695 5.355025 24 H 3.534376 5.641749 7.302458 6.724343 4.714709 25 H 4.295114 6.118472 8.023158 7.879567 5.880338 26 H 3.531060 3.181692 5.184615 6.857115 5.738828 27 H 3.602601 4.148891 6.205769 7.350592 5.881198 28 H 4.340364 4.705659 6.753515 7.975349 6.524891 29 H 3.723498 3.159591 4.153559 5.190865 4.620406 30 H 3.793464 2.991827 4.545530 6.205995 5.428021 31 H 4.448856 4.343696 5.756398 6.734463 5.758699 32 S 4.098355 3.238493 2.038230 2.042811 3.260667 6 7 8 9 10 6 O 0.000000 7 C 3.867535 0.000000 8 C 3.229409 1.452993 0.000000 9 C 2.718924 2.328204 1.441832 0.000000 10 C 3.079520 2.326204 2.336532 1.438059 0.000000 11 C 3.794815 1.415714 2.326822 2.324305 1.448618 12 C 5.059427 1.502775 2.638221 3.788326 3.780737 13 C 3.999713 2.629145 1.501363 2.630202 3.793866 14 C 2.906093 3.784117 2.617517 1.499210 2.614337 15 C 3.660354 3.777989 3.797952 2.631637 1.502529 16 C 4.953099 2.589112 3.777788 3.775959 2.625343 17 H 5.216389 2.162371 2.790621 4.154302 4.468561 18 H 5.279571 2.161884 3.440255 4.441305 4.173071 19 H 5.962413 2.142013 3.237087 4.296482 4.220049 20 H 4.371020 2.844208 2.157645 3.475875 4.463429 21 H 4.975686 3.089141 2.148753 3.148582 4.272831 22 H 3.746037 3.500914 2.159577 2.824266 4.174287 23 H 2.688771 4.441870 3.450985 2.156539 2.802593 24 H 2.901535 4.151201 2.787131 2.158082 3.466569 25 H 4.001996 4.283316 3.163298 2.140388 3.121300 26 H 3.939389 4.142468 4.439847 3.457599 2.155395 27 H 3.354747 4.459307 4.160534 2.810805 2.159001 28 H 4.687296 4.258861 4.327417 3.190065 2.157314 29 H 5.298831 2.806892 4.165822 4.453220 3.463240 30 H 4.994355 3.463617 4.468727 4.161540 2.805236 31 H 5.837953 3.040385 4.212143 4.231379 3.155259 32 S 5.347694 4.658471 5.527441 6.166755 5.754543 11 12 13 14 15 11 C 0.000000 12 C 2.591319 0.000000 13 C 3.776010 3.222172 0.000000 14 C 3.779780 5.189867 3.216831 0.000000 15 C 2.625482 5.169663 5.202276 3.218173 0.000000 16 C 1.498252 3.149030 5.164125 5.174921 3.204683 17 H 3.474286 1.097904 2.846602 5.402607 5.931351 18 H 2.842654 1.101670 4.143719 5.889232 5.428481 19 H 3.005641 1.103522 3.749390 5.676399 5.531077 20 H 4.164306 2.964491 1.099871 4.192863 5.926480 21 H 4.217314 3.518117 1.103013 3.641226 5.641762 22 H 4.469469 4.245806 1.099244 2.896979 5.438861 23 H 4.153790 5.907035 4.198244 1.099359 2.922231 24 H 4.448195 5.415179 2.895434 1.099256 4.219030 25 H 4.260244 5.641013 3.622205 1.102082 3.575827 26 H 2.834598 5.392992 5.903920 4.176327 1.101443 27 H 3.494374 5.920738 5.423975 2.881950 1.099408 28 H 3.097017 5.584505 5.685084 3.682116 1.103131 29 H 2.157730 2.883743 5.421138 5.909849 4.167887 30 H 2.163473 4.176827 5.930450 5.413473 2.861292 31 H 2.128008 3.434214 5.515810 5.588578 3.650710 32 S 4.829232 4.307350 6.231828 7.385464 6.615098 16 17 18 19 20 16 C 0.000000 17 H 4.204426 0.000000 18 H 2.978152 1.778439 0.000000 19 H 3.320668 1.785136 1.784357 0.000000 20 H 5.419714 2.261840 3.777856 3.609340 0.000000 21 H 5.528554 3.165878 4.567176 3.728305 1.779245 22 H 5.929771 3.845665 5.093292 4.834021 1.780878 23 H 5.417081 6.200781 6.472032 6.451950 5.096265 24 H 5.912281 5.407757 6.146279 5.990155 3.801546 25 H 5.585931 5.883324 6.442257 5.938455 4.695407 26 H 2.968781 6.227769 5.429237 5.800391 6.493092 27 H 4.238175 6.560527 6.225281 6.371011 6.209204 28 H 3.470893 6.408384 5.917480 5.740438 6.484248 29 H 1.100842 3.904878 2.348749 3.140384 5.454993 30 H 1.098188 5.196165 3.924030 4.416263 6.249165 31 H 1.103571 4.523643 3.417436 3.239260 5.832486 32 S 4.747145 4.491948 3.408672 5.189624 5.704694 21 22 23 24 25 21 H 0.000000 22 H 1.782413 0.000000 23 H 4.714945 3.825241 0.000000 24 H 3.414790 2.232845 1.779152 0.000000 25 H 3.722721 3.362641 1.782267 1.782742 0.000000 26 H 6.428158 6.197662 3.799830 5.100560 4.642879 27 H 5.923511 5.438362 2.245086 3.838637 3.293845 28 H 5.931680 5.981903 3.486078 4.762482 3.716162 29 H 5.847373 6.247897 6.190914 6.519492 6.414756 30 H 6.366579 6.575959 5.436089 6.230552 5.856769 31 H 5.669362 6.355070 5.919137 6.385087 5.799723 32 S 7.067111 6.783754 7.576462 7.495068 8.278457 26 27 28 29 30 26 H 0.000000 27 H 1.780937 0.000000 28 H 1.780935 1.782572 0.000000 29 H 3.825050 5.140811 4.542143 0.000000 30 H 2.291579 3.870392 3.152548 1.781400 0.000000 31 H 3.559498 4.738004 3.585502 1.786457 1.783339 32 S 6.188630 7.152565 7.454861 3.910431 5.034865 31 32 31 H 0.000000 32 S 5.657464 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.449383 0.010385 -0.541006 2 16 0 0.973218 -1.793446 -0.374446 3 16 0 3.044212 -1.576121 -0.449946 4 16 0 3.067209 1.573790 -0.371787 5 16 0 0.989155 1.790328 -0.358976 6 8 0 -1.036720 0.010237 -2.133646 7 6 0 -1.130247 0.550141 1.694875 8 6 0 -1.972236 1.213052 0.713655 9 6 0 -2.697111 0.182607 0.012499 10 6 0 -2.234480 -1.096777 0.478505 11 6 0 -1.295767 -0.848746 1.553583 12 6 0 -0.254960 1.219932 2.716436 13 6 0 -2.185379 2.694834 0.599707 14 6 0 -3.711396 0.406571 -1.068563 15 6 0 -2.694117 -2.449027 0.011872 16 6 0 -0.661507 -1.889151 2.425382 17 1 0 -0.078307 2.274423 2.466964 18 1 0 0.724401 0.721190 2.792495 19 1 0 -0.739753 1.173366 3.706671 20 1 0 -1.254243 3.246027 0.796910 21 1 0 -2.936514 3.030134 1.334559 22 1 0 -2.541699 2.971876 -0.402600 23 1 0 -3.676212 -0.395037 -1.820080 24 1 0 -3.543751 1.363303 -1.583270 25 1 0 -4.723584 0.423606 -0.632937 26 1 0 -1.864482 -3.173171 0.034188 27 1 0 -3.079804 -2.404841 -1.016715 28 1 0 -3.496840 -2.836568 0.661753 29 1 0 0.358757 -1.597748 2.718635 30 1 0 -0.609379 -2.866226 1.926762 31 1 0 -1.265970 -2.001968 3.341769 32 16 0 3.410457 -0.037659 0.835892 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4265719 0.2295563 0.2077971 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2281.7419320304 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39870 LenP2D= 83059. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.47D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007233 -0.000437 -0.002609 Ang= 0.88 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 21019827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1403. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2488 1011. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1403. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2488 1011. Error on total polarization charges = 0.01951 SCF Done: E(RMN15L) = -2534.03298423 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39870 LenP2D= 83059. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000003282 0.000571831 0.001135818 2 16 -0.001040925 -0.000625557 0.000218891 3 16 0.000386821 0.000178350 -0.000069754 4 16 -0.000638843 0.001173258 -0.000520783 5 16 0.000227684 -0.000255354 -0.000313948 6 8 0.000215818 -0.000487312 -0.000150238 7 6 0.000279908 -0.000500321 -0.000517381 8 6 0.000207860 -0.000388282 -0.000405281 9 6 -0.000360864 -0.000247395 0.000936493 10 6 -0.000398113 0.000164356 0.000334839 11 6 -0.000076623 0.000410457 -0.000649126 12 6 -0.000140969 0.000105089 0.000068546 13 6 0.000075200 0.000121912 -0.000028013 14 6 0.000021527 0.000252143 0.000010787 15 6 0.000303172 0.000244119 -0.000403524 16 6 0.000194924 -0.000043893 0.000061123 17 1 -0.000116395 -0.000069114 -0.000019747 18 1 0.000122251 0.000125813 0.000062521 19 1 -0.000050893 0.000105822 -0.000013700 20 1 0.000111778 0.000009851 0.000049486 21 1 0.000061636 -0.000010358 -0.000082963 22 1 0.000042993 -0.000035476 -0.000036145 23 1 0.000151956 0.000091024 0.000088171 24 1 0.000062003 0.000280534 0.000081561 25 1 -0.000119708 -0.000087717 0.000022866 26 1 -0.000021153 -0.000001581 -0.000054322 27 1 0.000045416 -0.000056095 -0.000049221 28 1 -0.000015209 0.000040358 -0.000037844 29 1 0.000156653 0.000056669 -0.000020475 30 1 -0.000116940 0.000012844 0.000024445 31 1 0.000067791 0.000004577 -0.000101442 32 16 0.000364526 -0.001140549 0.000378361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001173258 RMS 0.000341518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001203752 RMS 0.000192202 Search for a local minimum. Step number 25 out of a maximum of 192 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 19 20 21 22 23 24 25 DE= -1.73D-04 DEPred=-1.58D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 4.0363D+00 1.0766D+00 Trust test= 1.09D+00 RLast= 3.59D-01 DXMaxT set to 2.40D+00 ITU= 1 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 --- -0.01288 0.00007 0.00098 0.00381 0.00483 Eigenvalues --- 0.00757 0.00918 0.01013 0.01970 0.02013 Eigenvalues --- 0.02474 0.02916 0.03870 0.04137 0.04184 Eigenvalues --- 0.04465 0.04734 0.05045 0.05137 0.05530 Eigenvalues --- 0.05750 0.05780 0.05791 0.05799 0.05830 Eigenvalues --- 0.05845 0.05946 0.05963 0.05980 0.06052 Eigenvalues --- 0.06536 0.07092 0.07950 0.08740 0.09342 Eigenvalues --- 0.09962 0.12102 0.15673 0.15802 0.15938 Eigenvalues --- 0.15972 0.15990 0.15998 0.16000 0.16001 Eigenvalues --- 0.16002 0.16007 0.16008 0.16014 0.16047 Eigenvalues --- 0.16056 0.16085 0.16112 0.16531 0.17706 Eigenvalues --- 0.19212 0.20496 0.21549 0.21983 0.22404 Eigenvalues --- 0.23385 0.23642 0.23989 0.31165 0.31308 Eigenvalues --- 0.32408 0.32791 0.33084 0.33210 0.33573 Eigenvalues --- 0.34286 0.36543 0.37590 0.38583 0.43144 Eigenvalues --- 0.51588 0.57458 0.57524 0.57594 0.57633 Eigenvalues --- 0.57655 0.57715 0.57780 0.57830 0.57861 Eigenvalues --- 0.57926 0.57958 0.57986 0.58021 0.58219 Eigenvalue 2 is 7.20D-05 Eigenvector: D54 D53 D52 D57 D56 1 -0.20163 -0.19809 -0.19589 -0.19341 -0.18987 D55 D86 D85 D80 D79 1 -0.18767 -0.18033 -0.17989 -0.17908 -0.17865 Use linear search instead of GDIIS. RFO step: Lambda=-1.30281820D-02 EMin=-1.28825709D-02 I= 1 Eig= -1.29D-02 Dot1= -8.24D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.24D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.58D-05. Quartic linear search produced a step of 0.40605. Iteration 1 RMS(Cart)= 0.08909870 RMS(Int)= 0.00343863 Iteration 2 RMS(Cart)= 0.00428840 RMS(Int)= 0.00125451 Iteration 3 RMS(Cart)= 0.00000945 RMS(Int)= 0.00125449 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00125449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35267 -0.00062 0.00046 0.02802 0.02878 4.38145 R2 4.33844 0.00011 -0.00329 -0.00685 -0.00985 4.32860 R3 3.20779 -0.00001 -0.00004 -0.00835 -0.00839 3.19940 R4 4.53301 0.00034 0.00262 0.05195 0.05306 4.58607 R5 4.36673 -0.00005 0.00045 0.00148 0.00040 4.36713 R6 4.38657 -0.00037 0.00180 -0.07406 -0.07411 4.31246 R7 4.41233 -0.00001 0.00075 -0.06161 -0.06195 4.35038 R8 4.56742 0.00035 0.00207 0.00746 0.00888 4.57631 R9 3.93769 0.00035 -0.00029 -0.03190 -0.03222 3.90546 R10 3.85170 0.00008 -0.00186 0.03309 0.03091 3.88260 R11 3.94829 -0.00011 0.00277 0.01802 0.02074 3.96902 R12 3.86035 -0.00120 -0.00155 -0.03878 -0.04060 3.81976 R13 2.74576 0.00013 0.00011 0.00194 0.00404 2.74980 R14 2.67531 0.00005 -0.00095 -0.01699 -0.01629 2.65902 R15 2.83983 -0.00018 -0.00007 -0.01058 -0.01065 2.82918 R16 2.72467 0.00087 -0.00099 0.00828 0.01023 2.73490 R17 2.83716 0.00005 0.00029 0.00095 0.00123 2.83840 R18 2.71754 0.00026 -0.00021 0.00822 0.01091 2.72845 R19 2.83310 -0.00024 0.00005 0.00270 0.00276 2.83585 R20 2.73749 0.00029 -0.00023 0.00796 0.00900 2.74649 R21 2.83937 -0.00036 0.00054 -0.00545 -0.00491 2.83446 R22 2.83129 0.00003 0.00050 0.00044 0.00093 2.83222 R23 2.07474 -0.00003 0.00025 -0.00017 0.00008 2.07482 R24 2.08185 0.00018 0.00015 -0.00006 0.00009 2.08195 R25 2.08535 0.00003 0.00018 0.00244 0.00262 2.08797 R26 2.07846 0.00010 0.00026 0.00266 0.00293 2.08138 R27 2.08439 0.00004 0.00014 0.00187 0.00201 2.08640 R28 2.07727 -0.00002 -0.00009 0.00149 0.00139 2.07866 R29 2.07749 0.00007 0.00058 0.00100 0.00158 2.07907 R30 2.07729 -0.00014 -0.00004 -0.00060 -0.00064 2.07665 R31 2.08263 0.00013 0.00004 0.00302 0.00307 2.08570 R32 2.08143 -0.00001 0.00048 0.00244 0.00292 2.08435 R33 2.07758 -0.00003 0.00015 -0.00091 -0.00076 2.07682 R34 2.08461 0.00003 0.00015 0.00222 0.00238 2.08699 R35 2.08029 0.00017 0.00037 0.00484 0.00521 2.08550 R36 2.07527 0.00007 0.00021 -0.00060 -0.00039 2.07488 R37 2.08545 0.00004 0.00011 0.00221 0.00233 2.08777 A1 1.78691 0.00042 0.00064 0.01889 0.01755 1.80446 A2 1.85613 0.00012 0.00054 -0.02369 -0.02319 1.83294 A3 1.85889 -0.00011 0.00353 0.04186 0.04601 1.90489 A4 2.45808 -0.00015 0.00175 0.01748 0.01590 2.47398 A5 2.26389 -0.00038 -0.00479 -0.06258 -0.06839 2.19550 A6 1.64012 -0.00044 -0.00411 -0.06729 -0.06985 1.57027 A7 1.44571 -0.00026 0.00047 -0.00109 0.00353 1.44924 A8 1.86634 -0.00002 -0.00113 -0.00108 -0.00232 1.86402 A9 1.50023 -0.00027 -0.00341 -0.04983 -0.04982 1.45041 A10 1.53717 -0.00030 0.00159 0.00931 0.01443 1.55159 A11 2.12977 -0.00006 0.00330 0.03797 0.04248 2.17225 A12 2.51847 -0.00022 -0.00268 -0.03203 -0.04031 2.47816 A13 2.01119 -0.00031 -0.00612 -0.08656 -0.09190 1.91930 A14 2.45963 -0.00001 -0.00147 0.00648 0.00180 2.46142 A15 1.85610 -0.00004 -0.00319 -0.00915 -0.01081 1.84528 A16 1.45925 -0.00011 0.00190 0.03005 0.03477 1.49402 A17 1.71641 0.00020 0.00662 0.08410 0.09237 1.80878 A18 2.33490 0.00025 0.00652 0.09011 0.09574 2.43065 A19 1.03119 0.00019 -0.00082 0.00410 0.00442 1.03561 A20 1.02711 0.00003 -0.00071 0.00053 0.00066 1.02777 A21 1.05396 0.00016 -0.00038 0.00982 0.01078 1.06474 A22 1.02825 0.00005 -0.00046 -0.00288 -0.00234 1.02591 A23 1.02470 0.00017 -0.00063 0.00981 0.01032 1.03502 A24 2.12887 -0.00033 -0.00085 -0.01992 -0.01947 2.10940 A25 1.80745 -0.00003 -0.00013 0.00014 -0.00003 1.80742 A26 1.81857 0.00015 -0.00110 0.00105 -0.00029 1.81828 A27 2.14405 -0.00049 0.00071 -0.02095 -0.01896 2.12509 A28 2.17559 0.00013 0.00282 0.02752 0.03074 2.20633 A29 1.89196 0.00014 0.00012 0.00348 0.00352 1.89548 A30 2.20587 0.00010 -0.00023 0.01869 0.01835 2.22422 A31 2.18505 -0.00024 0.00005 -0.02211 -0.02189 2.16315 A32 2.17247 -0.00004 -0.00043 -0.00569 -0.00515 2.16732 A33 1.86886 -0.00004 -0.00018 -0.00003 -0.00012 1.86874 A34 2.19421 -0.00018 -0.00141 -0.01767 -0.01916 2.17504 A35 2.21065 0.00024 0.00142 0.02033 0.02161 2.23225 A36 2.08777 -0.00025 0.00368 -0.01367 -0.00942 2.07835 A37 1.89283 -0.00022 0.00008 -0.00432 -0.00482 1.88801 A38 2.19448 0.00013 0.00192 -0.01097 -0.00839 2.18609 A39 2.19472 0.00008 -0.00180 0.01577 0.01377 2.20849 A40 2.12354 0.00004 0.00085 0.00853 0.00991 2.13345 A41 1.87196 0.00013 -0.00011 -0.00301 -0.00303 1.86893 A42 2.21633 -0.00002 -0.00117 -0.00577 -0.00587 2.21046 A43 2.19298 -0.00011 0.00113 0.00725 0.00688 2.19985 A44 2.21787 0.00007 -0.00096 -0.00367 -0.00406 2.21381 A45 1.89549 0.00000 -0.00006 0.00438 0.00478 1.90027 A46 2.18780 0.00000 -0.00092 -0.00104 -0.00131 2.18648 A47 2.19847 0.00000 0.00104 -0.00256 -0.00276 2.19571 A48 1.94693 -0.00007 0.00050 0.00045 0.00096 1.94789 A49 1.94222 -0.00001 0.00018 -0.00203 -0.00185 1.94037 A50 1.91273 -0.00003 -0.00082 -0.00434 -0.00516 1.90757 A51 1.88332 0.00006 0.00025 0.00302 0.00326 1.88659 A52 1.89137 0.00005 -0.00018 0.00388 0.00370 1.89507 A53 1.88545 0.00001 0.00006 -0.00077 -0.00072 1.88473 A54 1.93994 -0.00005 -0.00054 -0.00058 -0.00112 1.93881 A55 1.92424 0.00004 -0.00007 0.00723 0.00715 1.93140 A56 1.94332 0.00010 0.00029 0.00056 0.00084 1.94416 A57 1.88044 -0.00002 0.00002 -0.00301 -0.00298 1.87746 A58 1.88768 -0.00005 0.00002 -0.00301 -0.00299 1.88469 A59 1.88611 -0.00002 0.00029 -0.00151 -0.00123 1.88488 A60 1.94159 -0.00017 0.00035 0.00750 0.00785 1.94944 A61 1.94387 -0.00017 0.00155 -0.00630 -0.00476 1.93911 A62 1.91627 0.00022 -0.00163 -0.00169 -0.00332 1.91295 A63 1.88563 0.00000 0.00110 -0.00197 -0.00087 1.88476 A64 1.88691 0.00004 -0.00117 0.00067 -0.00050 1.88641 A65 1.88777 0.00007 -0.00023 0.00185 0.00160 1.88938 A66 1.93369 0.00001 0.00023 0.00078 0.00102 1.93471 A67 1.94089 -0.00011 -0.00030 -0.00557 -0.00587 1.93502 A68 1.93458 0.00002 -0.00036 0.00107 0.00070 1.93529 A69 1.88559 0.00007 0.00057 0.00173 0.00230 1.88789 A70 1.88094 -0.00003 -0.00021 -0.00459 -0.00480 1.87614 A71 1.88601 0.00005 0.00009 0.00677 0.00686 1.89287 A72 1.94286 -0.00002 -0.00031 0.00191 0.00161 1.94446 A73 1.95382 -0.00003 -0.00055 -0.00307 -0.00362 1.95020 A74 1.89895 0.00006 0.00035 0.00301 0.00336 1.90231 A75 1.88859 0.00003 -0.00007 0.00121 0.00113 1.88973 A76 1.88967 -0.00004 -0.00016 -0.00569 -0.00585 1.88382 A77 1.88817 -0.00001 0.00079 0.00249 0.00329 1.89145 A78 1.76427 0.00004 0.00139 -0.00110 -0.00058 1.76369 D1 -0.18566 -0.00009 0.00037 -0.01567 -0.01479 -0.20045 D2 1.76971 0.00010 -0.00043 -0.01763 -0.01875 1.75096 D3 -1.74623 0.00010 0.00305 0.02278 0.02306 -1.72317 D4 -1.97319 -0.00006 -0.00393 -0.06442 -0.07147 -2.04466 D5 -2.84971 -0.00009 0.00084 -0.02069 -0.01600 -2.86572 D6 -2.76988 0.00019 0.00532 0.04688 0.05488 -2.71500 D7 -2.18142 0.00030 0.00658 0.07394 0.07962 -2.10180 D8 0.15056 0.00009 -0.00113 0.00892 0.00736 0.15792 D9 -1.79718 -0.00021 -0.00159 0.02764 0.02659 -1.77059 D10 2.00109 -0.00009 0.00176 0.04121 0.04360 2.04469 D11 2.62711 -0.00007 0.00133 0.03441 0.03361 2.66072 D12 2.86198 -0.00004 -0.00431 -0.02138 -0.03044 2.83154 D13 2.16256 -0.00027 -0.01058 -0.11911 -0.12534 2.03722 D14 1.68361 -0.00007 -0.00153 -0.00103 -0.00105 1.68256 D15 1.28627 0.00018 0.00790 0.07783 0.08562 1.37189 D16 -0.48921 -0.00018 0.00824 0.07293 0.08396 -0.40526 D17 -2.44568 0.00021 0.01523 0.13676 0.15087 -2.29481 D18 -2.78352 -0.00022 0.00051 -0.01763 -0.01723 -2.80075 D19 2.76223 -0.00027 0.00044 -0.03075 -0.03126 2.73096 D20 2.53328 0.00014 0.01043 0.13717 0.14945 2.68272 D21 0.65942 -0.00010 0.00680 0.08858 0.09525 0.75467 D22 -1.20961 0.00002 0.00768 0.08745 0.09411 -1.11551 D23 -2.78764 -0.00029 -0.00189 -0.02032 -0.02294 -2.81057 D24 2.77513 -0.00029 -0.00176 -0.02398 -0.02608 2.74905 D25 -1.98836 0.00033 0.00997 0.09622 0.10309 -1.88528 D26 1.71123 0.00025 0.01173 0.10240 0.11670 1.82793 D27 -0.13881 0.00034 0.01170 0.08271 0.09251 -0.04630 D28 2.79098 0.00008 0.00235 -0.00935 -0.00636 2.78462 D29 -2.79137 -0.00004 0.00204 -0.02163 -0.01879 -2.81016 D30 -0.89697 0.00028 0.00514 0.08028 0.08799 -0.80898 D31 -2.95136 0.00037 0.01287 0.17861 0.18684 -2.76451 D32 0.97365 0.00035 0.00580 0.05433 0.05797 1.03162 D33 -2.76285 0.00015 -0.00156 -0.00989 -0.01032 -2.77318 D34 2.79077 0.00019 -0.00152 -0.00230 -0.00285 2.78792 D35 0.22224 0.00033 0.00911 0.10293 0.11131 0.33355 D36 -1.52920 -0.00002 0.00794 0.07892 0.08672 -1.44249 D37 2.06895 0.00029 0.01117 0.08158 0.09659 2.16555 D38 -2.76632 0.00010 0.00113 -0.00112 -0.00038 -2.76669 D39 2.77208 -0.00014 0.00136 -0.00856 -0.00789 2.76419 D40 0.82646 -0.00010 -0.00026 0.00798 0.00767 0.83414 D41 -1.45694 -0.00013 -0.00116 -0.01887 -0.01990 -1.47684 D42 -0.75629 -0.00020 0.00215 -0.01127 -0.00938 -0.76567 D43 1.41909 0.00032 -0.00085 0.01210 0.01111 1.43020 D44 0.04288 -0.00005 0.00158 0.00017 0.00182 0.04470 D45 3.04469 0.00012 0.00049 0.02151 0.02196 3.06665 D46 -3.07287 -0.00011 0.00435 -0.00152 0.00281 -3.07006 D47 -0.07106 0.00006 0.00326 0.01982 0.02294 -0.04812 D48 0.00694 -0.00006 -0.00068 -0.00399 -0.00474 0.00220 D49 -3.07980 -0.00012 -0.00174 -0.01866 -0.02051 -3.10031 D50 3.12308 0.00000 -0.00342 -0.00157 -0.00496 3.11812 D51 0.03634 -0.00006 -0.00447 -0.01625 -0.02073 0.01561 D52 1.23764 0.00008 -0.00014 0.07319 0.07346 1.31111 D53 -0.86670 0.00006 -0.00092 0.07043 0.06992 -0.79679 D54 -2.95093 0.00007 -0.00058 0.07547 0.07528 -2.87565 D55 -0.29539 0.00011 -0.00109 0.06300 0.06177 -0.23362 D56 -2.39974 0.00009 -0.00187 0.06024 0.05823 -2.34151 D57 1.79922 0.00010 -0.00153 0.06528 0.06359 1.86281 D58 2.87621 0.00003 0.00213 0.06054 0.06241 2.93863 D59 0.77187 0.00002 0.00135 0.05777 0.05887 0.83074 D60 -1.31236 0.00003 0.00168 0.06281 0.06423 -1.24813 D61 -0.07666 0.00015 -0.00187 0.00403 0.00214 -0.07452 D62 3.11425 0.00025 -0.00564 -0.00668 -0.01202 3.10223 D63 -3.07677 0.00002 -0.00048 -0.01361 -0.01454 -3.09131 D64 0.11414 0.00013 -0.00424 -0.02432 -0.02870 0.08544 D65 -1.01759 -0.00003 0.00530 0.01841 0.02355 -0.99404 D66 -3.10161 -0.00000 0.00565 0.01783 0.02333 -3.07828 D67 1.08826 -0.00007 0.00515 0.01456 0.01956 1.10782 D68 0.66966 -0.00001 0.00511 0.02859 0.03369 0.70335 D69 -1.41436 0.00002 0.00547 0.02801 0.03347 -1.38089 D70 2.77551 -0.00005 0.00497 0.02475 0.02970 2.80521 D71 -2.63873 0.00015 0.00362 0.05158 0.05538 -2.58335 D72 1.56044 0.00018 0.00398 0.05100 0.05516 1.61559 D73 -0.53288 0.00012 0.00348 0.04774 0.05138 -0.48149 D74 0.08095 -0.00018 0.00147 -0.00663 -0.00515 0.07580 D75 -3.12451 -0.00008 -0.00090 -0.03175 -0.03241 3.12626 D76 -3.10997 -0.00028 0.00539 0.00313 0.00844 -3.10153 D77 -0.03225 -0.00019 0.00302 -0.02199 -0.01882 -0.05107 D78 1.01546 -0.00006 -0.03904 0.05017 0.01094 1.02640 D79 -1.08930 0.00016 -0.04172 0.05185 0.00995 -1.07935 D80 3.10341 0.00003 -0.04135 0.05467 0.01313 3.11654 D81 2.54489 -0.00017 -0.03584 0.06513 0.02927 2.57416 D82 0.44014 0.00005 -0.03852 0.06681 0.02828 0.46842 D83 -1.65034 -0.00008 -0.03815 0.06963 0.03146 -1.61889 D84 -0.53905 -0.00004 -0.04034 0.05335 0.01320 -0.52584 D85 -2.64380 0.00019 -0.04301 0.05503 0.01221 -2.63159 D86 1.54890 0.00005 -0.04265 0.05785 0.01539 1.56429 D87 -0.05424 0.00013 -0.00047 0.00632 0.00588 -0.04836 D88 3.03208 0.00020 0.00051 0.02117 0.02181 3.05389 D89 -3.13305 0.00003 0.00196 0.03161 0.03353 -3.09953 D90 -0.04674 0.00010 0.00294 0.04646 0.04946 0.00272 D91 0.98236 0.00011 -0.01348 0.02532 0.01188 0.99424 D92 -1.11500 0.00010 -0.01416 0.02632 0.01220 -1.10280 D93 3.06971 0.00009 -0.01383 0.02077 0.00698 3.07670 D94 2.55090 -0.00011 -0.01288 0.01383 0.00086 2.55177 D95 0.45355 -0.00012 -0.01356 0.01483 0.00119 0.45473 D96 -1.64493 -0.00013 -0.01323 0.00928 -0.00403 -1.64896 D97 -0.66577 0.00002 -0.01573 -0.01617 -0.03186 -0.69762 D98 -2.76312 0.00000 -0.01641 -0.01517 -0.03153 -2.79466 D99 1.42159 -0.00000 -0.01608 -0.02072 -0.03675 1.38483 D100 0.99141 0.00003 -0.01670 -0.01325 -0.02972 0.96169 D101 -1.12491 0.00003 -0.01600 -0.01400 -0.02977 -1.15468 D102 3.07241 0.00001 -0.01687 -0.01718 -0.03381 3.03859 D103 -0.64570 -0.00004 -0.01590 -0.03851 -0.05451 -0.70021 D104 -2.76202 -0.00005 -0.01520 -0.03927 -0.05456 -2.81658 D105 1.43530 -0.00006 -0.01607 -0.04244 -0.05860 1.37669 D106 2.56014 -0.00012 -0.01709 -0.05592 -0.07315 2.48699 D107 0.44382 -0.00012 -0.01639 -0.05668 -0.07320 0.37061 D108 -1.64205 -0.00014 -0.01725 -0.05985 -0.07724 -1.71930 Item Value Threshold Converged? Maximum Force 0.001204 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.408537 0.001800 NO RMS Displacement 0.089921 0.001200 NO Predicted change in Energy=-3.082269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.144010 -2.231681 10.847908 2 16 0 1.240596 0.058612 11.195715 3 16 0 3.054821 1.046911 11.250756 4 16 0 4.843528 -1.365641 10.312977 5 16 0 3.277207 -2.760545 10.202461 6 8 0 0.918516 -2.900075 12.387005 7 6 0 0.643745 -2.661536 8.512414 8 6 0 0.349623 -3.809061 9.357448 9 6 0 -0.715297 -3.414291 10.254456 10 6 0 -0.997397 -2.016058 10.030814 11 6 0 -0.167964 -1.585943 8.917552 12 6 0 1.609267 -2.596119 7.370086 13 6 0 0.945711 -5.176017 9.178115 14 6 0 -1.367523 -4.305985 11.270079 15 6 0 -2.039502 -1.190656 10.725453 16 6 0 -0.204929 -0.236382 8.266738 17 1 0 2.279065 -3.465990 7.356538 18 1 0 2.229704 -1.687367 7.424970 19 1 0 1.048010 -2.569115 6.418728 20 1 0 2.013149 -5.111354 8.914451 21 1 0 0.434027 -5.720564 8.365322 22 1 0 0.858374 -5.775415 10.096295 23 1 0 -1.684238 -3.743809 12.161191 24 1 0 -0.682830 -5.101277 11.596150 25 1 0 -2.261299 -4.779075 10.827907 26 1 0 -1.696673 -0.149808 10.850703 27 1 0 -2.263666 -1.599705 11.720565 28 1 0 -2.975325 -1.163750 10.139630 29 1 0 0.806066 0.100083 7.979311 30 1 0 -0.645202 0.521878 8.927619 31 1 0 -0.817232 -0.296343 7.349090 32 16 0 4.038067 0.341620 9.590302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.318564 0.000000 3 S 3.816104 2.066683 0.000000 4 S 3.837005 3.973517 3.146317 0.000000 5 S 2.290596 3.616902 3.955389 2.100317 0.000000 6 O 1.693050 3.205735 4.629639 4.696999 3.217938 7 C 2.426844 3.867240 5.202345 4.749689 3.130684 8 C 2.310985 4.374009 5.872238 5.203703 3.222450 9 C 2.282055 4.095429 5.925262 5.924604 4.046007 10 C 2.302121 3.266476 5.224033 5.883797 4.342345 11 C 2.421678 3.143029 4.770965 5.206802 3.860036 12 C 3.527680 4.671077 5.515515 4.542591 3.291111 13 C 3.390670 5.617740 6.889777 5.567751 3.509937 14 C 3.284625 5.085029 6.943414 6.938214 5.010160 15 C 3.351638 3.541308 5.588809 6.897598 5.568255 16 C 3.530339 3.279554 4.601867 5.563204 4.716322 17 H 3.873182 5.314181 6.011074 4.441674 3.097292 18 H 3.632013 4.271452 4.774279 3.908474 3.156490 19 H 4.443052 5.455424 6.360145 5.569514 4.395748 20 H 3.575776 5.703468 6.668406 4.898702 2.963632 21 H 4.340462 6.485411 7.809802 6.496338 4.496717 22 H 3.633808 5.949007 7.259566 5.947647 3.866712 23 H 3.465577 4.893383 6.799895 7.189110 5.423962 24 H 3.483072 5.521265 7.203440 6.792801 4.806588 25 H 4.252734 5.983458 7.898231 7.899066 5.927958 26 H 3.521886 2.964797 4.916185 6.673951 5.654701 27 H 3.573958 3.912204 5.959162 7.249020 5.861183 28 H 4.314053 4.514806 6.517997 7.823380 6.453515 29 H 3.712166 3.245889 4.081144 4.888296 4.385445 30 H 3.804060 2.985819 4.400318 5.967252 5.271130 31 H 4.453507 4.376891 5.658633 6.478597 5.565828 32 S 4.071734 3.237791 2.054585 2.021327 3.252241 6 7 8 9 10 6 O 0.000000 7 C 3.891639 0.000000 8 C 3.213738 1.455131 0.000000 9 C 2.735239 2.334170 1.447246 0.000000 10 C 3.162886 2.327129 2.341526 1.443831 0.000000 11 C 3.865810 1.407092 2.324577 2.330180 1.453379 12 C 5.073362 1.497139 2.647176 3.793757 3.769701 13 C 3.934161 2.618579 1.502015 2.649743 3.806324 14 C 2.906902 3.788684 2.617953 1.500668 2.629930 15 C 3.799045 3.776354 3.799395 2.630572 1.499931 16 C 5.033289 2.581080 3.776402 3.782936 2.628159 17 H 5.241846 2.158117 2.800730 4.167351 4.470936 18 H 5.273677 2.155645 3.430855 4.434105 4.160847 19 H 5.978849 2.134360 3.265163 4.305390 4.187688 20 H 4.259883 2.835227 2.158595 3.481388 4.459878 21 H 4.935972 3.069734 2.155291 3.195101 4.306530 22 H 3.676758 3.500141 2.161312 2.841895 4.192963 23 H 2.745398 4.461434 3.464364 2.164039 2.827609 24 H 2.834617 4.149888 2.783445 2.155718 3.473874 25 H 4.009071 4.276068 3.149617 2.140468 3.141188 26 H 4.094314 4.153785 4.450536 3.460557 2.155016 27 H 3.501627 4.457887 4.158708 2.799936 2.152218 28 H 4.819494 4.241328 4.320273 3.191527 2.156494 29 H 5.333044 2.817283 4.170013 4.454397 3.455315 30 H 5.111001 3.459466 4.464467 4.154375 2.789659 31 H 5.930669 3.013621 4.211204 4.262996 3.190850 32 S 5.297332 4.658563 5.557607 6.094459 5.577508 11 12 13 14 15 11 C 0.000000 12 C 2.563914 0.000000 13 C 3.767864 3.219496 0.000000 14 C 3.791035 5.195658 3.237950 0.000000 15 C 2.631998 5.152410 5.214293 3.233179 0.000000 16 C 1.498747 3.108641 5.153113 5.189735 3.212721 17 H 3.458222 1.097948 2.831990 5.414702 5.931000 18 H 2.826110 1.101719 4.110090 5.880651 5.419043 19 H 2.947769 1.104907 3.797449 5.690968 5.475469 20 H 4.145574 2.979026 1.101419 4.198398 5.922465 21 H 4.214551 3.483366 1.104077 3.699219 5.675264 22 H 4.471519 4.254877 1.099982 2.914037 5.460178 23 H 4.180510 5.926133 4.226889 1.100196 2.950618 24 H 4.449443 5.421176 2.916269 1.098916 4.229850 25 H 4.269379 5.630551 3.628262 1.103706 3.596727 26 H 2.852456 5.387798 5.919672 4.190229 1.102989 27 H 3.499862 5.909240 5.436374 2.886167 1.099008 28 H 3.090792 5.544415 5.691865 3.706289 1.104390 29 H 2.161415 2.878505 5.412380 5.913296 4.159875 30 H 2.161195 4.150957 5.921128 5.414528 2.847639 31 H 2.131828 3.343247 5.501320 5.635086 3.700482 32 S 4.675338 4.411206 6.338523 7.324089 6.369716 16 17 18 19 20 16 C 0.000000 17 H 4.174813 0.000000 18 H 2.956580 1.780624 0.000000 19 H 3.229031 1.788679 1.785050 0.000000 20 H 5.394883 2.281453 3.740206 3.690949 0.000000 21 H 5.522158 3.083004 4.513912 3.754708 1.779412 22 H 5.929484 3.854617 5.072343 4.882706 1.780797 23 H 5.445839 6.234552 6.479173 6.466912 5.107070 24 H 5.914438 5.424140 6.126694 6.017753 3.802619 25 H 5.605738 5.864256 6.427110 5.939386 4.694958 26 H 2.984907 6.246019 5.432878 5.747063 6.490670 27 H 4.245700 6.569944 6.216928 6.325854 6.204603 28 H 3.470278 6.376091 5.893715 5.657507 6.478389 29 H 1.103601 3.908254 2.351386 3.101383 5.430526 30 H 1.097981 5.188712 3.924768 4.326169 6.228989 31 H 1.104802 4.431001 3.350301 3.083860 5.800495 32 S 4.482067 4.752019 3.475000 5.241345 5.855936 21 22 23 24 25 21 H 0.000000 22 H 1.783072 0.000000 23 H 4.775272 3.854360 0.000000 24 H 3.474066 2.253739 1.778990 0.000000 25 H 3.770345 3.355638 1.783934 1.784818 0.000000 26 H 6.461449 6.224536 3.825491 5.108876 4.663629 27 H 5.959587 5.460947 2.264304 3.843895 3.302308 28 H 5.961241 5.997215 3.522828 4.783420 3.748884 29 H 5.845284 6.245465 6.202035 6.507878 6.428795 30 H 6.359952 6.578939 5.452675 6.224335 5.858580 31 H 5.658670 6.354134 5.982728 6.414279 5.855116 32 S 7.158195 6.912640 7.486319 7.478999 8.211893 26 27 28 29 30 26 H 0.000000 27 H 1.783352 0.000000 28 H 1.780071 1.787700 0.000000 29 H 3.817203 5.129280 4.534663 0.000000 30 H 2.292379 3.862782 3.120862 1.784202 0.000000 31 H 3.613334 4.785469 3.632750 1.785897 1.786290 32 S 5.892143 6.929546 7.194134 3.619318 4.733355 31 32 31 H 0.000000 32 S 5.385532 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.459386 -0.014169 -0.555252 2 16 0 0.972719 -1.822601 -0.322033 3 16 0 3.021915 -1.570933 -0.414957 4 16 0 3.030215 1.575371 -0.418662 5 16 0 0.941201 1.792953 -0.415628 6 8 0 -1.003468 -0.089037 -2.156747 7 6 0 -1.164193 0.731595 1.643988 8 6 0 -2.059668 1.193550 0.594165 9 6 0 -2.670264 0.018988 0.009274 10 6 0 -2.080593 -1.147714 0.622254 11 6 0 -1.179676 -0.675318 1.660281 12 6 0 -0.368317 1.569843 2.595484 13 6 0 -2.385277 2.634591 0.323187 14 6 0 -3.701348 0.030655 -1.081017 15 6 0 -2.423605 -2.579546 0.335906 16 6 0 -0.429124 -1.538021 2.629124 17 1 0 -0.338618 2.621228 2.280526 18 1 0 0.668883 1.206744 2.673973 19 1 0 -0.825589 1.516005 3.599886 20 1 0 -1.489561 3.268196 0.419937 21 1 0 -3.135781 3.006332 1.042589 22 1 0 -2.789716 2.770754 -0.690642 23 1 0 -3.608668 -0.847092 -1.737829 24 1 0 -3.608835 0.931566 -1.703445 25 1 0 -4.711217 0.020275 -0.635794 26 1 0 -1.531740 -3.222334 0.425265 27 1 0 -2.825160 -2.690070 -0.681127 28 1 0 -3.176342 -2.954765 1.051639 29 1 0 0.580322 -1.138018 2.826485 30 1 0 -0.325711 -2.567433 2.261457 31 1 0 -0.978126 -1.564055 3.587511 32 16 0 3.368320 0.024329 0.832626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4217536 0.2328408 0.2112213 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2288.1403380253 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39930 LenP2D= 83212. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.37D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998897 0.043660 -0.002830 -0.017049 Ang= 5.38 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 21354672. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 873. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1698 886. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 873. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1236 508. Error on total polarization charges = 0.01952 SCF Done: E(RMN15L) = -2534.03298161 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39930 LenP2D= 83212. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.001073741 0.003219776 0.001816261 2 16 -0.001904196 -0.003666844 -0.000123076 3 16 0.003752514 0.001352340 -0.002472516 4 16 0.000484013 -0.004033770 -0.000040931 5 16 0.003304278 0.000975997 0.001553014 6 8 -0.000548806 -0.002665405 0.001256276 7 6 -0.002542390 -0.000651141 0.000389426 8 6 0.001505043 0.002098803 -0.001257539 9 6 0.001261543 -0.001313987 -0.003406474 10 6 0.000547148 -0.002348450 0.001347022 11 6 -0.004314429 0.002504643 0.001173435 12 6 0.001481480 -0.001908586 -0.001693135 13 6 -0.000381147 -0.001243262 0.001387261 14 6 -0.001886830 0.000491551 -0.000527172 15 6 -0.000666256 0.002452813 -0.000828862 16 6 0.000874958 0.000678562 -0.001247640 17 1 0.000261839 0.000101112 -0.000587072 18 1 0.000117545 0.000173248 -0.000042662 19 1 0.000481808 -0.000213112 0.000704607 20 1 -0.000483766 0.000471486 0.000276081 21 1 -0.000006420 0.000607317 0.000378970 22 1 -0.000064239 0.000104730 -0.000370703 23 1 0.000495454 0.000180597 -0.000592912 24 1 0.000162307 0.000010771 0.000184428 25 1 0.000730298 0.000138256 0.000578909 26 1 -0.000475816 -0.001100989 0.000071031 27 1 -0.000642604 0.000206306 0.000111554 28 1 0.000508849 -0.000389434 0.000607567 29 1 -0.000890813 -0.000320766 0.000722343 30 1 -0.000130396 0.000050563 -0.000395169 31 1 0.000318007 0.000056723 0.000403121 32 16 -0.002422717 0.003980149 0.000624558 ------------------------------------------------------------------- Cartesian Forces: Max 0.004314429 RMS 0.001495863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003720727 RMS 0.000703104 Search for a local minimum. Step number 26 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 21 22 23 24 26 25 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00928 0.00020 0.00113 0.00286 0.00541 Eigenvalues --- 0.00711 0.00890 0.01017 0.01770 0.02043 Eigenvalues --- 0.02112 0.02899 0.03568 0.04003 0.04012 Eigenvalues --- 0.04356 0.04513 0.04902 0.04993 0.05261 Eigenvalues --- 0.05642 0.05751 0.05791 0.05799 0.05833 Eigenvalues --- 0.05838 0.05905 0.05962 0.06000 0.06032 Eigenvalues --- 0.06047 0.07315 0.08083 0.08674 0.09223 Eigenvalues --- 0.09982 0.11933 0.14874 0.15541 0.15885 Eigenvalues --- 0.15962 0.15988 0.15996 0.16000 0.16001 Eigenvalues --- 0.16003 0.16005 0.16010 0.16020 0.16049 Eigenvalues --- 0.16065 0.16104 0.16200 0.16284 0.17574 Eigenvalues --- 0.18974 0.20376 0.21720 0.21843 0.22197 Eigenvalues --- 0.23176 0.23563 0.24003 0.30624 0.31247 Eigenvalues --- 0.32393 0.32739 0.33124 0.33312 0.33572 Eigenvalues --- 0.34147 0.36726 0.37422 0.38137 0.43422 Eigenvalues --- 0.51556 0.57443 0.57529 0.57590 0.57621 Eigenvalues --- 0.57658 0.57714 0.57778 0.57840 0.57861 Eigenvalues --- 0.57926 0.57941 0.57977 0.58056 0.58213 RFO step: Lambda=-9.52255582D-03 EMin=-9.28092157D-03 I= 1 Eig= -9.28D-03 Dot1= -8.97D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.97D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -9.56D-05. Quartic linear search produced a step of -0.46768. Iteration 1 RMS(Cart)= 0.04945543 RMS(Int)= 0.00160816 Iteration 2 RMS(Cart)= 0.00163768 RMS(Int)= 0.00056457 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00056457 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38145 -0.00168 -0.01346 -0.01894 -0.03254 4.34891 R2 4.32860 0.00202 0.00460 -0.02547 -0.02094 4.30765 R3 3.19940 0.00227 0.00392 0.01068 0.01460 3.21400 R4 4.58607 0.00045 -0.02482 0.00203 -0.02237 4.56370 R5 4.36713 -0.00015 -0.00019 -0.01145 -0.01093 4.35620 R6 4.31246 0.00057 0.03466 0.02637 0.06152 4.37398 R7 4.35038 0.00162 0.02897 0.02499 0.05459 4.40497 R8 4.57631 0.00149 -0.00416 0.02033 0.01652 4.59283 R9 3.90546 0.00341 0.01507 0.02533 0.04038 3.94585 R10 3.88260 -0.00212 -0.01445 -0.05255 -0.06697 3.81563 R11 3.96902 -0.00130 -0.00970 0.01016 0.00051 3.96954 R12 3.81976 0.00372 0.01899 0.03085 0.05002 3.86977 R13 2.74980 -0.00103 -0.00189 -0.00361 -0.00624 2.74356 R14 2.65902 0.00252 0.00762 -0.00039 0.00633 2.66535 R15 2.82918 0.00267 0.00498 0.00888 0.01386 2.84304 R16 2.73490 -0.00149 -0.00479 -0.02792 -0.03363 2.70127 R17 2.83840 -0.00052 -0.00058 -0.00033 -0.00090 2.83750 R18 2.72845 -0.00071 -0.00510 -0.01092 -0.01717 2.71128 R19 2.83585 -0.00052 -0.00129 -0.00206 -0.00335 2.83250 R20 2.74649 -0.00050 -0.00421 -0.00633 -0.01107 2.73542 R21 2.83446 0.00151 0.00230 0.01331 0.01561 2.85007 R22 2.83222 0.00065 -0.00044 0.00295 0.00251 2.83473 R23 2.07482 0.00009 -0.00004 0.00437 0.00433 2.07915 R24 2.08195 0.00021 -0.00004 0.00213 0.00209 2.08403 R25 2.08797 -0.00086 -0.00122 0.00065 -0.00057 2.08740 R26 2.08138 -0.00051 -0.00137 0.00123 -0.00014 2.08124 R27 2.08640 -0.00057 -0.00094 0.00115 0.00021 2.08662 R28 2.07866 -0.00036 -0.00065 -0.00082 -0.00147 2.07720 R29 2.07907 -0.00053 -0.00074 -0.00109 -0.00183 2.07724 R30 2.07665 0.00014 0.00030 0.00603 0.00633 2.08298 R31 2.08570 -0.00087 -0.00143 -0.00158 -0.00301 2.08269 R32 2.08435 -0.00117 -0.00137 0.00391 0.00254 2.08689 R33 2.07682 0.00015 0.00035 0.00191 0.00227 2.07909 R34 2.08699 -0.00076 -0.00111 0.00003 -0.00108 2.08591 R35 2.08550 -0.00109 -0.00244 -0.00012 -0.00256 2.08294 R36 2.07488 -0.00015 0.00018 0.00334 0.00352 2.07840 R37 2.08777 -0.00052 -0.00109 0.00009 -0.00099 2.08678 A1 1.80446 -0.00073 -0.00821 -0.01773 -0.02535 1.77911 A2 1.83294 0.00104 0.01085 0.02644 0.03773 1.87067 A3 1.90489 -0.00013 -0.02152 0.01391 -0.00756 1.89734 A4 2.47398 -0.00027 -0.00743 0.00928 0.00328 2.47726 A5 2.19550 0.00029 0.03199 -0.00345 0.02878 2.22427 A6 1.57027 0.00044 0.03267 0.00410 0.03619 1.60646 A7 1.44924 -0.00024 -0.00165 0.01266 0.01002 1.45926 A8 1.86402 -0.00019 0.00108 -0.00445 -0.00296 1.86106 A9 1.45041 0.00053 0.02330 0.01076 0.03265 1.48306 A10 1.55159 0.00054 -0.00675 0.02473 0.01675 1.56834 A11 2.17225 0.00018 -0.01987 0.02118 0.00108 2.17333 A12 2.47816 0.00042 0.01885 0.00555 0.02640 2.50456 A13 1.91930 0.00087 0.04298 0.00176 0.04425 1.96355 A14 2.46142 -0.00088 -0.00084 -0.03824 -0.03824 2.42319 A15 1.84528 -0.00061 0.00506 -0.03985 -0.03582 1.80947 A16 1.49402 -0.00019 -0.01626 -0.01734 -0.03513 1.45889 A17 1.80878 -0.00046 -0.04320 -0.00256 -0.04687 1.76191 A18 2.43065 -0.00080 -0.04478 -0.00951 -0.05418 2.37647 A19 1.03561 -0.00061 -0.00207 -0.00957 -0.01205 1.02356 A20 1.02777 -0.00011 -0.00031 -0.00504 -0.00575 1.02202 A21 1.06474 -0.00031 -0.00504 -0.00676 -0.01242 1.05232 A22 1.02591 0.00002 0.00109 -0.00415 -0.00358 1.02233 A23 1.03502 -0.00055 -0.00483 -0.01149 -0.01666 1.01836 A24 2.10940 0.00072 0.00910 0.01151 0.01986 2.12926 A25 1.80742 -0.00024 0.00002 -0.00713 -0.00687 1.80055 A26 1.81828 -0.00020 0.00014 -0.02112 -0.02118 1.79710 A27 2.12509 0.00093 0.00887 0.03465 0.04315 2.16824 A28 2.20633 -0.00028 -0.01438 0.01044 -0.00515 2.20118 A29 1.89548 -0.00025 -0.00165 -0.00467 -0.00640 1.88908 A30 2.22422 -0.00030 -0.00858 -0.03417 -0.04251 2.18171 A31 2.16315 0.00056 0.01024 0.03832 0.04819 2.21134 A32 2.16732 -0.00060 0.00241 -0.00253 -0.00026 2.16706 A33 1.86874 0.00011 0.00006 0.00080 0.00076 1.86950 A34 2.17504 0.00030 0.00896 0.02204 0.03088 2.20592 A35 2.23225 -0.00043 -0.01010 -0.02552 -0.03579 2.19646 A36 2.07835 -0.00025 0.00441 0.01939 0.02377 2.10212 A37 1.88801 0.00086 0.00225 0.00802 0.01044 1.89845 A38 2.18609 0.00020 0.00393 0.00043 0.00436 2.19045 A39 2.20849 -0.00106 -0.00644 -0.00802 -0.01461 2.19388 A40 2.13345 0.00038 -0.00464 -0.00578 -0.01093 2.12252 A41 1.86893 -0.00006 0.00142 -0.00468 -0.00343 1.86550 A42 2.21046 0.00074 0.00275 0.02523 0.02805 2.23851 A43 2.19985 -0.00071 -0.00322 -0.02042 -0.02347 2.17638 A44 2.21381 0.00011 0.00190 -0.01012 -0.00890 2.20490 A45 1.90027 -0.00069 -0.00224 -0.00111 -0.00337 1.89689 A46 2.18648 0.00037 0.00061 -0.02026 -0.02048 2.16600 A47 2.19571 0.00032 0.00129 0.02197 0.02413 2.21984 A48 1.94789 0.00091 -0.00045 0.00144 0.00098 1.94888 A49 1.94037 -0.00008 0.00086 0.00744 0.00829 1.94866 A50 1.90757 -0.00011 0.00241 -0.00248 -0.00008 1.90749 A51 1.88659 -0.00033 -0.00153 -0.00005 -0.00160 1.88499 A52 1.89507 -0.00044 -0.00173 -0.00747 -0.00920 1.88587 A53 1.88473 0.00002 0.00034 0.00079 0.00112 1.88584 A54 1.93881 -0.00064 0.00052 0.00005 0.00057 1.93938 A55 1.93140 -0.00054 -0.00335 -0.00860 -0.01197 1.91943 A56 1.94416 0.00031 -0.00039 -0.00122 -0.00163 1.94252 A57 1.87746 0.00055 0.00140 0.00365 0.00504 1.88250 A58 1.88469 0.00023 0.00140 0.00578 0.00717 1.89186 A59 1.88488 0.00014 0.00058 0.00085 0.00140 1.88628 A60 1.94944 -0.00095 -0.00367 0.00414 0.00042 1.94986 A61 1.93911 0.00004 0.00222 0.01124 0.01345 1.95256 A62 1.91295 0.00064 0.00155 -0.00642 -0.00485 1.90810 A63 1.88476 0.00023 0.00041 0.00245 0.00279 1.88755 A64 1.88641 0.00021 0.00023 -0.00085 -0.00062 1.88579 A65 1.88938 -0.00016 -0.00075 -0.01125 -0.01196 1.87742 A66 1.93471 0.00023 -0.00048 -0.00863 -0.00909 1.92562 A67 1.93502 0.00078 0.00275 0.01692 0.01968 1.95471 A68 1.93529 -0.00026 -0.00033 -0.00183 -0.00217 1.93311 A69 1.88789 -0.00038 -0.00108 -0.00339 -0.00443 1.88346 A70 1.87614 0.00008 0.00225 0.00292 0.00515 1.88129 A71 1.89287 -0.00050 -0.00321 -0.00646 -0.00967 1.88320 A72 1.94446 -0.00037 -0.00075 -0.00755 -0.00831 1.93616 A73 1.95020 0.00045 0.00169 0.00249 0.00418 1.95438 A74 1.90231 0.00007 -0.00157 0.00016 -0.00141 1.90090 A75 1.88973 -0.00010 -0.00053 -0.00354 -0.00407 1.88565 A76 1.88382 0.00019 0.00274 0.00481 0.00754 1.89136 A77 1.89145 -0.00024 -0.00154 0.00404 0.00250 1.89395 A78 1.76369 0.00005 0.00027 0.01118 0.01178 1.77546 D1 -0.20045 0.00053 0.00692 0.01859 0.02498 -0.17547 D2 1.75096 0.00041 0.00877 0.01651 0.02505 1.77601 D3 -1.72317 0.00023 -0.01079 0.00983 -0.00013 -1.72329 D4 -2.04466 0.00077 0.03343 -0.00510 0.02929 -2.01537 D5 -2.86572 0.00105 0.00748 0.01300 0.01900 -2.84672 D6 -2.71500 0.00013 -0.02566 0.01675 -0.00982 -2.72482 D7 -2.10180 -0.00035 -0.03724 0.01328 -0.02343 -2.12523 D8 0.15792 -0.00016 -0.00344 -0.02284 -0.02602 0.13190 D9 -1.77059 -0.00094 -0.01244 -0.04319 -0.05621 -1.82680 D10 2.04469 -0.00015 -0.02039 -0.00538 -0.02625 2.01844 D11 2.66072 -0.00045 -0.01572 -0.00881 -0.02369 2.63704 D12 2.83154 -0.00063 0.01424 -0.02597 -0.01001 2.82153 D13 2.03722 -0.00014 0.05862 -0.03717 0.01979 2.05700 D14 1.68256 -0.00049 0.00049 -0.01495 -0.01545 1.66712 D15 1.37189 0.00011 -0.04004 0.05761 0.01724 1.38913 D16 -0.40526 0.00071 -0.03927 0.07357 0.03304 -0.37222 D17 -2.29481 0.00059 -0.07056 0.07791 0.00923 -2.28558 D18 -2.80075 0.00048 0.00806 0.04640 0.05422 -2.74653 D19 2.73096 0.00071 0.01462 0.05072 0.06529 2.79626 D20 2.68272 -0.00019 -0.06989 0.05391 -0.01680 2.66592 D21 0.75467 0.00043 -0.04455 0.04615 0.00170 0.75637 D22 -1.11551 0.00051 -0.04401 0.04630 0.00271 -1.11279 D23 -2.81057 0.00079 0.01073 0.02988 0.04062 -2.76996 D24 2.74905 0.00111 0.01220 0.03283 0.04490 2.79395 D25 -1.88528 -0.00049 -0.04821 0.01697 -0.03033 -1.91561 D26 1.82793 0.00035 -0.05458 0.02207 -0.03369 1.79424 D27 -0.04630 0.00070 -0.04326 0.03671 -0.00600 -0.05231 D28 2.78462 0.00028 0.00297 0.00284 0.00562 2.79024 D29 -2.81016 0.00106 0.00879 0.00548 0.01399 -2.79618 D30 -0.80898 -0.00044 -0.04115 0.03937 -0.00242 -0.81140 D31 -2.76451 -0.00003 -0.08738 0.06107 -0.02498 -2.78949 D32 1.03162 0.00071 -0.02711 0.06749 0.04084 1.07246 D33 -2.77318 -0.00002 0.00483 0.02416 0.02871 -2.74446 D34 2.78792 0.00020 0.00133 0.02195 0.02296 2.81088 D35 0.33355 -0.00073 -0.05206 0.03966 -0.01155 0.32200 D36 -1.44249 0.00018 -0.04056 0.05425 0.01387 -1.42862 D37 2.16555 0.00045 -0.04517 0.09352 0.04510 2.21064 D38 -2.76669 0.00010 0.00018 0.02598 0.02640 -2.74030 D39 2.76419 0.00043 0.00369 0.03139 0.03566 2.79986 D40 0.83414 0.00006 -0.00359 -0.00270 -0.00657 0.82757 D41 -1.47684 0.00060 0.00931 -0.00614 0.00352 -1.47332 D42 -0.76567 0.00061 0.00439 0.03518 0.03932 -0.72635 D43 1.43020 -0.00027 -0.00520 -0.01592 -0.02074 1.40946 D44 0.04470 0.00033 -0.00085 0.01148 0.01069 0.05539 D45 3.06665 0.00014 -0.01027 -0.01297 -0.02382 3.04283 D46 -3.07006 0.00020 -0.00131 0.03212 0.03045 -3.03961 D47 -0.04812 0.00002 -0.01073 0.00767 -0.00406 -0.05217 D48 0.00220 -0.00016 0.00222 -0.00026 0.00190 0.00411 D49 -3.10031 -0.00011 0.00959 -0.01707 -0.00706 -3.10737 D50 3.11812 -0.00006 0.00232 -0.02135 -0.02002 3.09810 D51 0.01561 -0.00001 0.00969 -0.03816 -0.02899 -0.01338 D52 1.31111 -0.00030 -0.03436 -0.03391 -0.06845 1.24266 D53 -0.79679 -0.00045 -0.03270 -0.03998 -0.07287 -0.86965 D54 -2.87565 -0.00035 -0.03521 -0.04396 -0.07935 -2.95501 D55 -0.23362 0.00028 -0.02889 -0.01053 -0.03953 -0.27315 D56 -2.34151 0.00013 -0.02723 -0.01659 -0.04395 -2.38545 D57 1.86281 0.00023 -0.02974 -0.02057 -0.05043 1.81238 D58 2.93863 0.00015 -0.02919 0.01390 -0.01498 2.92365 D59 0.83074 0.00000 -0.02753 0.00783 -0.01940 0.81134 D60 -1.24813 0.00010 -0.03004 0.00385 -0.02588 -1.27401 D61 -0.07452 -0.00041 -0.00100 -0.01860 -0.01979 -0.09431 D62 3.10223 -0.00024 0.00562 -0.03127 -0.02573 3.07651 D63 -3.09131 -0.00029 0.00680 0.00251 0.00850 -3.08282 D64 0.08544 -0.00012 0.01342 -0.01015 0.00256 0.08800 D65 -0.99404 -0.00014 -0.01101 0.03849 0.02743 -0.96660 D66 -3.07828 -0.00006 -0.01091 0.03952 0.02857 -3.04971 D67 1.10782 -0.00008 -0.00915 0.04503 0.03583 1.14365 D68 0.70335 0.00017 -0.01576 0.06072 0.04500 0.74835 D69 -1.38089 0.00025 -0.01565 0.06174 0.04613 -1.33476 D70 2.80521 0.00023 -0.01389 0.06726 0.05339 2.85860 D71 -2.58335 -0.00000 -0.02590 0.03394 0.00806 -2.57529 D72 1.61559 0.00008 -0.02580 0.03496 0.00919 1.62478 D73 -0.48149 0.00006 -0.02403 0.04048 0.01645 -0.46504 D74 0.07580 0.00031 0.00241 0.01830 0.02082 0.09662 D75 3.12626 -0.00013 0.01516 0.01834 0.03375 -3.12318 D76 -3.10153 0.00018 -0.00395 0.03139 0.02726 -3.07427 D77 -0.05107 -0.00027 0.00880 0.03144 0.04019 -0.01088 D78 1.02640 -0.00007 -0.00512 0.10135 0.09619 1.12259 D79 -1.07935 0.00026 -0.00465 0.08762 0.08289 -0.99646 D80 3.11654 0.00001 -0.00614 0.09867 0.09249 -3.07416 D81 2.57416 -0.00019 -0.01369 0.10295 0.08915 2.66331 D82 0.46842 0.00013 -0.01323 0.08923 0.07585 0.54426 D83 -1.61889 -0.00012 -0.01471 0.10028 0.08545 -1.53344 D84 -0.52584 -0.00004 -0.00617 0.08762 0.08164 -0.44420 D85 -2.63159 0.00028 -0.00571 0.07389 0.06833 -2.56326 D86 1.56429 0.00004 -0.00720 0.08494 0.07794 1.64223 D87 -0.04836 -0.00005 -0.00275 -0.01073 -0.01337 -0.06173 D88 3.05389 -0.00010 -0.01020 0.00500 -0.00533 3.04856 D89 -3.09953 0.00029 -0.01568 -0.01383 -0.02911 -3.12863 D90 0.00272 0.00024 -0.02313 0.00191 -0.02107 -0.01834 D91 0.99424 -0.00012 -0.00556 -0.09176 -0.09707 0.89717 D92 -1.10280 -0.00032 -0.00571 -0.09298 -0.09841 -1.20121 D93 3.07670 -0.00003 -0.00327 -0.09491 -0.09792 2.97878 D94 2.55177 0.00035 -0.00040 -0.07519 -0.07571 2.47606 D95 0.45473 0.00015 -0.00055 -0.07641 -0.07705 0.37768 D96 -1.64896 0.00044 0.00189 -0.07834 -0.07655 -1.72551 D97 -0.69762 -0.00012 0.01490 -0.07368 -0.05896 -0.75658 D98 -2.79466 -0.00032 0.01475 -0.07490 -0.06030 -2.85496 D99 1.38483 -0.00003 0.01719 -0.07684 -0.05981 1.32503 D100 0.96169 -0.00055 0.01390 -0.12265 -0.10878 0.85291 D101 -1.15468 -0.00048 0.01392 -0.11453 -0.10064 -1.25532 D102 3.03859 -0.00050 0.01581 -0.12122 -0.10543 2.93316 D103 -0.70021 -0.00005 0.02549 -0.08967 -0.06435 -0.76456 D104 -2.81658 0.00002 0.02552 -0.08155 -0.05620 -2.87279 D105 1.37669 -0.00000 0.02741 -0.08823 -0.06100 1.31569 D106 2.48699 0.00003 0.03421 -0.10855 -0.07414 2.41285 D107 0.37061 0.00010 0.03423 -0.10043 -0.06599 0.30462 D108 -1.71930 0.00008 0.03613 -0.10711 -0.07079 -1.79008 Item Value Threshold Converged? Maximum Force 0.003721 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.205993 0.001800 NO RMS Displacement 0.049340 0.001200 NO Predicted change in Energy=-2.853178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.167351 -2.201975 10.841808 2 16 0 1.316413 0.072456 11.159495 3 16 0 3.152000 1.067224 11.191392 4 16 0 4.914795 -1.391560 10.298035 5 16 0 3.300997 -2.735066 10.242188 6 8 0 0.900024 -2.905821 12.366857 7 6 0 0.635984 -2.627324 8.524704 8 6 0 0.364272 -3.779517 9.365195 9 6 0 -0.707290 -3.418848 10.239840 10 6 0 -1.016207 -2.031519 10.043921 11 6 0 -0.204440 -1.572283 8.936916 12 6 0 1.605510 -2.607607 7.374458 13 6 0 0.942896 -5.155733 9.204442 14 6 0 -1.369672 -4.331450 11.227310 15 6 0 -2.053703 -1.196759 10.752029 16 6 0 -0.247027 -0.224810 8.279095 17 1 0 2.288394 -3.469767 7.404061 18 1 0 2.216004 -1.689177 7.372612 19 1 0 1.044625 -2.647682 6.423693 20 1 0 2.019217 -5.109417 8.975652 21 1 0 0.442043 -5.680644 8.372067 22 1 0 0.807511 -5.754757 10.116085 23 1 0 -1.787396 -3.775327 12.078506 24 1 0 -0.670668 -5.087422 11.620876 25 1 0 -2.195135 -4.867711 10.731644 26 1 0 -1.667903 -0.178053 10.933561 27 1 0 -2.337829 -1.629052 11.723036 28 1 0 -2.967953 -1.107062 10.140054 29 1 0 0.770410 0.141692 8.065914 30 1 0 -0.754209 0.523324 8.905767 31 1 0 -0.793494 -0.310202 7.323319 32 16 0 4.098887 0.337391 9.564217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.301343 0.000000 3 S 3.840404 2.088052 0.000000 4 S 3.872441 3.979171 3.154544 0.000000 5 S 2.279513 3.558399 3.921810 2.100588 0.000000 6 O 1.700775 3.240561 4.715739 4.763548 3.210614 7 C 2.415004 3.833265 5.204925 4.793750 3.172327 8 C 2.305203 4.354742 5.881949 5.223006 3.237955 9 C 2.314611 4.138882 5.993698 5.976715 4.066193 10 C 2.331009 3.333516 5.319102 5.970838 4.378646 11 C 2.430419 3.155633 4.828597 5.300176 3.917128 12 C 3.518386 4.646807 5.519511 4.580113 3.333886 13 C 3.384676 5.594256 6.895890 5.580406 3.535136 14 C 3.334631 5.158880 7.042193 7.000074 5.033295 15 C 3.375456 3.624171 5.693681 6.985987 5.594563 16 C 3.532300 3.290808 4.658778 5.664082 4.769024 17 H 3.831728 5.253130 5.972769 4.426286 3.101631 18 H 3.660321 4.272364 4.801761 3.991259 3.241228 19 H 4.442235 5.468165 6.400977 5.618414 4.436187 20 H 3.558291 5.667001 6.659098 4.894438 2.980707 21 H 4.327451 6.452320 7.799114 6.489307 4.510810 22 H 3.643957 5.941725 7.293308 5.995029 3.918151 23 H 3.568667 5.028284 6.973872 7.332924 5.508716 24 H 3.508713 5.548486 7.257886 6.826910 4.817518 25 H 4.292388 6.076123 8.001666 7.926080 5.915675 26 H 3.484729 3.003322 4.984842 6.723719 5.630833 27 H 3.659383 4.070159 6.139281 7.395105 5.934015 28 H 4.334977 4.559201 6.579259 7.889462 6.477697 29 H 3.654576 3.142158 4.036978 4.950671 4.406334 30 H 3.855891 3.093549 4.558330 6.143516 5.371017 31 H 4.450110 4.394813 5.694402 6.527084 5.582528 32 S 4.083445 3.218270 2.019145 2.047795 3.245961 6 7 8 9 10 6 O 0.000000 7 C 3.861271 0.000000 8 C 3.171805 1.451827 0.000000 9 C 2.714932 2.317884 1.429451 0.000000 10 C 3.135663 2.322227 2.328495 1.434747 0.000000 11 C 3.842221 1.410440 2.319211 2.315226 1.447523 12 C 5.050811 1.504472 2.622419 3.770620 3.785672 13 C 3.881340 2.636113 1.501538 2.609967 3.782000 14 C 2.912474 3.772371 2.603587 1.498896 2.610562 15 C 3.775323 3.773845 3.800072 2.648178 1.508190 16 C 5.021289 2.571401 3.766861 3.776009 2.640160 17 H 5.184105 2.167028 2.764821 4.125331 4.467416 18 H 5.306081 2.168847 3.430571 4.445043 4.207169 19 H 5.950524 2.140478 3.224339 4.269295 4.211025 20 H 4.196272 2.877060 2.158523 3.448193 4.452916 21 H 4.885461 3.063279 2.146307 3.150438 4.270563 22 H 3.631937 3.513226 2.159136 2.786827 4.146524 23 H 2.839263 4.451987 3.462910 2.162036 2.788393 24 H 2.789792 4.164818 2.805319 2.166273 3.456115 25 H 4.012847 4.231448 3.098695 2.134187 3.147510 26 H 4.011147 4.136353 4.422674 3.450620 2.156734 27 H 3.539539 4.479892 4.181538 2.839348 2.174417 28 H 4.812009 4.231892 4.341215 3.234952 2.161752 29 H 5.272784 2.809984 4.150779 4.425721 3.439093 30 H 5.145354 3.464740 4.469510 4.162052 2.809138 31 H 5.919672 2.975867 4.188774 4.263474 3.227105 32 S 5.348452 4.675663 5.562004 6.137193 5.657388 11 12 13 14 15 11 C 0.000000 12 C 2.605589 0.000000 13 C 3.772143 3.206376 0.000000 14 C 3.770500 5.164089 3.181102 0.000000 15 C 2.618287 5.175744 5.200779 3.243467 0.000000 16 C 1.500075 3.150870 5.156179 5.178494 3.213124 17 H 3.487738 1.100240 2.809665 5.361080 5.935424 18 H 2.884313 1.102823 4.122307 5.890448 5.467479 19 H 3.005484 1.104605 3.746096 5.633706 5.517182 20 H 4.178213 2.999004 1.101344 4.142436 5.920565 21 H 4.197097 3.434012 1.104190 3.640749 5.656694 22 H 4.461790 4.249456 1.099205 2.828560 5.419070 23 H 4.150752 5.916371 4.197649 1.099227 2.911954 24 H 4.447158 5.418721 2.906442 1.102268 4.219590 25 H 4.247794 5.551907 3.501790 1.102111 3.673732 26 H 2.841160 5.411579 5.880766 4.174438 1.104335 27 H 3.509563 5.951271 5.435434 2.913078 1.100208 28 H 3.049750 5.551281 5.706299 3.759429 1.103817 29 H 2.155618 2.955360 5.421136 5.880764 4.120956 30 H 2.166746 4.209028 5.934733 5.416382 2.838319 31 H 2.131556 3.322034 5.480223 5.634143 3.759011 32 S 4.749630 4.436777 6.345402 7.380318 6.451269 16 17 18 19 20 16 C 0.000000 17 H 4.209963 0.000000 18 H 3.005428 1.782338 0.000000 19 H 3.313787 1.784351 1.786423 0.000000 20 H 5.429589 2.287095 3.782393 3.677290 0.000000 21 H 5.499962 3.038754 4.480809 3.654877 1.782721 22 H 5.921731 3.843080 5.102885 4.831552 1.784736 23 H 5.423507 6.209337 6.521094 6.424082 5.088989 24 H 5.915401 5.399480 6.158627 5.992101 3.772689 25 H 5.600593 5.755787 6.390955 5.829495 4.571946 26 H 3.011191 6.240596 5.481659 5.813414 6.461162 27 H 4.266624 6.591184 6.298189 6.368801 6.216503 28 H 3.412474 6.379437 5.905167 5.682044 6.499734 29 H 1.102247 3.973030 2.433617 3.248490 5.473691 30 H 1.099844 5.239975 4.008477 4.410416 6.278897 31 H 1.104276 4.414455 3.310752 3.106738 5.802932 32 S 4.566681 4.736941 3.529215 5.301138 5.859962 21 22 23 24 25 21 H 0.000000 22 H 1.783440 0.000000 23 H 4.726343 3.808252 0.000000 24 H 3.484939 2.212407 1.782723 0.000000 25 H 3.630863 3.190869 1.781458 1.778484 0.000000 26 H 6.425856 6.155938 3.776977 5.056558 4.723519 27 H 5.947443 5.431105 2.244066 3.840597 3.390005 28 H 5.972563 5.987969 3.502992 4.828418 3.884547 29 H 5.839619 6.242811 6.163303 6.485221 6.402710 30 H 6.340747 6.581652 5.441705 6.233720 5.871401 31 H 5.609641 6.325025 5.967139 6.426968 5.861072 32 S 7.142162 6.946365 7.608181 7.510466 8.250496 26 27 28 29 30 26 H 0.000000 27 H 1.782545 0.000000 28 H 1.784052 1.781954 0.000000 29 H 3.777699 5.115782 4.453852 0.000000 30 H 2.332106 3.882986 3.013683 1.781982 0.000000 31 H 3.716975 4.845807 3.646540 1.789260 1.788981 32 S 5.949508 7.068147 7.235900 3.655402 4.901088 31 32 31 H 0.000000 32 S 5.419999 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.450140 -0.001170 -0.552515 2 16 0 0.984504 -1.791080 -0.367592 3 16 0 3.058555 -1.557607 -0.428957 4 16 0 3.072494 1.596263 -0.365291 5 16 0 0.979023 1.767244 -0.390083 6 8 0 -1.048204 0.000940 -2.144668 7 6 0 -1.167701 0.648282 1.660077 8 6 0 -2.038409 1.181284 0.627808 9 6 0 -2.693249 0.068710 0.014055 10 6 0 -2.151719 -1.143408 0.558127 11 6 0 -1.241945 -0.759530 1.616556 12 6 0 -0.382235 1.477384 2.639398 13 6 0 -2.358807 2.629298 0.392822 14 6 0 -3.743404 0.156406 -1.051859 15 6 0 -2.508917 -2.565991 0.206979 16 6 0 -0.513086 -1.669772 2.560193 17 1 0 -0.318686 2.528955 2.322085 18 1 0 0.645130 1.096073 2.763264 19 1 0 -0.879863 1.446743 3.625085 20 1 0 -1.455433 3.253941 0.474654 21 1 0 -3.084068 2.982341 1.146871 22 1 0 -2.798824 2.784438 -0.602451 23 1 0 -3.751373 -0.738828 -1.689663 24 1 0 -3.599603 1.037401 -1.698516 25 1 0 -4.735180 0.248364 -0.580082 26 1 0 -1.604696 -3.199979 0.207721 27 1 0 -2.973793 -2.640696 -0.787390 28 1 0 -3.215427 -2.985334 0.944141 29 1 0 0.526430 -1.334001 2.707209 30 1 0 -0.487580 -2.706744 2.194550 31 1 0 -1.025051 -1.655393 3.538513 32 16 0 3.386735 -0.025633 0.844739 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4257602 0.2293619 0.2082783 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2282.7108873902 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39883 LenP2D= 83049. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.17D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Lowest energy guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999578 0.026255 -0.000271 -0.012450 Ang= 3.33 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999835 -0.017445 0.002473 0.004515 Ang= -2.08 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 21418752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1257 192. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2610 1197. Error on total polarization charges = 0.01955 SCF Done: E(RMN15L) = -2534.03232757 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39883 LenP2D= 83049. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.003306789 -0.000350894 0.003430113 2 16 -0.002163378 0.000930104 0.002295593 3 16 -0.003023864 0.000567980 0.003143055 4 16 -0.004225239 0.001231259 -0.000315862 5 16 0.004644635 -0.003161568 -0.001689898 6 8 0.000666110 0.002145957 -0.002699389 7 6 0.004106554 -0.006108255 -0.002176919 8 6 0.002763619 -0.004600977 -0.003736430 9 6 -0.007320063 -0.001413005 0.008182826 10 6 -0.002905810 0.005547271 0.002362118 11 6 0.004265551 0.004154780 -0.003402206 12 6 -0.000407689 0.002030435 0.000485074 13 6 0.001157790 0.000661020 -0.002085971 14 6 0.000650192 -0.001826995 0.001430926 15 6 0.001283811 -0.000318973 -0.000924538 16 6 -0.000784397 0.000976881 0.001398777 17 1 -0.001076387 0.001180660 0.000759056 18 1 -0.000416020 0.000127721 0.000056990 19 1 0.000080824 0.000454004 0.000585676 20 1 -0.000297347 -0.000381553 0.000106440 21 1 0.000815113 -0.000174971 0.000295031 22 1 0.000382287 0.000334169 -0.000293560 23 1 0.000636385 0.000253993 -0.000099938 24 1 -0.000506947 0.002282299 -0.000366684 25 1 -0.000527900 0.000011206 -0.000014957 26 1 -0.001049780 -0.001412838 -0.000603626 27 1 0.001127339 -0.000477990 -0.000898305 28 1 0.000594331 0.000126700 0.000005072 29 1 -0.000183591 -0.000121185 -0.000618730 30 1 0.000197131 -0.000647655 -0.000548522 31 1 0.000321989 0.000428531 0.000399328 32 16 0.004501537 -0.002448109 -0.004460538 ------------------------------------------------------------------- Cartesian Forces: Max 0.008182826 RMS 0.002334941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008111726 RMS 0.001195649 Search for a local minimum. Step number 27 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.04919983 RMS(Int)= 0.00150163 Iteration 2 RMS(Cart)= 0.00163936 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 19 20 21 22 23 24 26 25 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.46768. Iteration 1 RMS(Cart)= 0.04201147 RMS(Int)= 0.00073373 Iteration 2 RMS(Cart)= 0.00091600 RMS(Int)= 0.00024674 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00024674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.38145 -0.00168 -0.01346 0.00000 -0.04597 4.33548 R2 4.32860 0.00202 0.00460 0.00000 -0.01630 4.31230 R3 3.19940 0.00227 0.00392 0.00000 0.01852 3.21792 R4 4.58607 0.00045 -0.02482 0.00000 -0.04732 4.53875 R5 4.36713 -0.00015 -0.00019 0.00000 -0.01119 4.35593 R6 4.31246 0.00057 0.03466 0.00000 0.09587 4.40833 R7 4.35038 0.00162 0.02897 0.00000 0.08376 4.43414 R8 4.57631 0.00149 -0.00416 0.00000 0.01270 4.58901 R9 3.90546 0.00341 0.01507 0.00000 0.05544 3.96091 R10 3.88260 -0.00212 -0.01445 0.00000 -0.08148 3.80112 R11 3.96902 -0.00130 -0.00970 0.00000 -0.00919 3.95984 R12 3.81976 0.00372 0.01899 0.00000 0.06899 3.88874 R13 2.74980 -0.00103 -0.00189 0.00000 -0.00794 2.74186 R14 2.65902 0.00252 0.00762 0.00000 0.01359 2.67261 R15 2.82918 0.00267 0.00498 0.00000 0.01884 2.84802 R16 2.73490 -0.00149 -0.00479 0.00000 -0.03826 2.69664 R17 2.83840 -0.00052 -0.00058 0.00000 -0.00148 2.83692 R18 2.72845 -0.00071 -0.00510 0.00000 -0.02216 2.70629 R19 2.83585 -0.00052 -0.00129 0.00000 -0.00464 2.83121 R20 2.74649 -0.00050 -0.00421 0.00000 -0.01542 2.73107 R21 2.83446 0.00151 0.00230 0.00000 0.01790 2.85236 R22 2.83222 0.00065 -0.00044 0.00000 0.00207 2.83429 R23 2.07482 0.00009 -0.00004 0.00000 0.00429 2.07911 R24 2.08195 0.00021 -0.00004 0.00000 0.00204 2.08399 R25 2.08797 -0.00086 -0.00122 0.00000 -0.00180 2.08618 R26 2.08138 -0.00051 -0.00137 0.00000 -0.00151 2.07987 R27 2.08640 -0.00057 -0.00094 0.00000 -0.00073 2.08568 R28 2.07866 -0.00036 -0.00065 0.00000 -0.00212 2.07654 R29 2.07907 -0.00053 -0.00074 0.00000 -0.00257 2.07650 R30 2.07665 0.00014 0.00030 0.00000 0.00663 2.08328 R31 2.08570 -0.00087 -0.00143 0.00000 -0.00445 2.08125 R32 2.08435 -0.00117 -0.00137 0.00000 0.00118 2.08553 R33 2.07682 0.00015 0.00035 0.00000 0.00262 2.07945 R34 2.08699 -0.00076 -0.00111 0.00000 -0.00219 2.08480 R35 2.08550 -0.00109 -0.00244 0.00000 -0.00500 2.08051 R36 2.07488 -0.00015 0.00018 0.00000 0.00370 2.07859 R37 2.08777 -0.00052 -0.00109 0.00000 -0.00208 2.08569 A1 1.80446 -0.00073 -0.00821 0.00000 -0.03376 1.77070 A2 1.83294 0.00104 0.01085 0.00000 0.04886 1.88180 A3 1.90489 -0.00013 -0.02152 0.00000 -0.02891 1.87598 A4 2.47398 -0.00027 -0.00743 0.00000 -0.00419 2.46979 A5 2.19550 0.00029 0.03199 0.00000 0.06028 2.25578 A6 1.57027 0.00044 0.03267 0.00000 0.06871 1.63898 A7 1.44924 -0.00024 -0.00165 0.00000 0.00899 1.45824 A8 1.86402 -0.00019 0.00108 0.00000 -0.00152 1.86250 A9 1.45041 0.00053 0.02330 0.00000 0.05598 1.50638 A10 1.55159 0.00054 -0.00675 0.00000 0.01027 1.56187 A11 2.17225 0.00018 -0.01987 0.00000 -0.01828 2.15396 A12 2.47816 0.00042 0.01885 0.00000 0.04506 2.52322 A13 1.91930 0.00087 0.04298 0.00000 0.08703 2.00632 A14 2.46142 -0.00088 -0.00084 0.00000 -0.03934 2.42208 A15 1.84528 -0.00061 0.00506 0.00000 -0.03112 1.81416 A16 1.49402 -0.00019 -0.01626 0.00000 -0.05197 1.44205 A17 1.80878 -0.00046 -0.04320 0.00000 -0.09051 1.71827 A18 2.43065 -0.00080 -0.04478 0.00000 -0.09865 2.33200 A19 1.03561 -0.00061 -0.00207 0.00000 -0.01410 1.02151 A20 1.02777 -0.00011 -0.00031 0.00000 -0.00621 1.02156 A21 1.06474 -0.00031 -0.00504 0.00000 -0.01749 1.04726 A22 1.02591 0.00002 0.00109 0.00000 -0.00258 1.02333 A23 1.03502 -0.00055 -0.00483 0.00000 -0.02144 1.01357 A24 2.10940 0.00072 0.00910 0.00000 0.02904 2.13844 A25 1.80742 -0.00024 0.00002 0.00000 -0.00684 1.80058 A26 1.81828 -0.00020 0.00014 0.00000 -0.02116 1.79712 A27 2.12509 0.00093 0.00887 0.00000 0.05215 2.17724 A28 2.20633 -0.00028 -0.01438 0.00000 -0.01985 2.18648 A29 1.89548 -0.00025 -0.00165 0.00000 -0.00812 1.88736 A30 2.22422 -0.00030 -0.00858 0.00000 -0.05115 2.17307 A31 2.16315 0.00056 0.01024 0.00000 0.05855 2.22170 A32 2.16732 -0.00060 0.00241 0.00000 0.00243 2.16975 A33 1.86874 0.00011 0.00006 0.00000 0.00079 1.86953 A34 2.17504 0.00030 0.00896 0.00000 0.03985 2.21489 A35 2.23225 -0.00043 -0.01010 0.00000 -0.04609 2.18616 A36 2.07835 -0.00025 0.00441 0.00000 0.02823 2.10658 A37 1.88801 0.00086 0.00225 0.00000 0.01259 1.90060 A38 2.18609 0.00020 0.00393 0.00000 0.00859 2.19468 A39 2.20849 -0.00106 -0.00644 0.00000 -0.02120 2.18729 A40 2.13345 0.00038 -0.00464 0.00000 -0.01568 2.11777 A41 1.86893 -0.00006 0.00142 0.00000 -0.00204 1.86689 A42 2.21046 0.00074 0.00275 0.00000 0.03121 2.24167 A43 2.19985 -0.00071 -0.00322 0.00000 -0.02717 2.17268 A44 2.21381 0.00011 0.00190 0.00000 -0.00723 2.20657 A45 1.90027 -0.00069 -0.00224 0.00000 -0.00544 1.89483 A46 2.18648 0.00037 0.00061 0.00000 -0.01998 2.16650 A47 2.19571 0.00032 0.00129 0.00000 0.02545 2.22116 A48 1.94789 0.00091 -0.00045 0.00000 0.00054 1.94843 A49 1.94037 -0.00008 0.00086 0.00000 0.00915 1.94952 A50 1.90757 -0.00011 0.00241 0.00000 0.00233 1.90990 A51 1.88659 -0.00033 -0.00153 0.00000 -0.00312 1.88347 A52 1.89507 -0.00044 -0.00173 0.00000 -0.01093 1.88414 A53 1.88473 0.00002 0.00034 0.00000 0.00144 1.88616 A54 1.93881 -0.00064 0.00052 0.00000 0.00109 1.93990 A55 1.93140 -0.00054 -0.00335 0.00000 -0.01532 1.91608 A56 1.94416 0.00031 -0.00039 0.00000 -0.00204 1.94212 A57 1.87746 0.00055 0.00140 0.00000 0.00643 1.88389 A58 1.88469 0.00023 0.00140 0.00000 0.00857 1.89326 A59 1.88488 0.00014 0.00058 0.00000 0.00196 1.88683 A60 1.94944 -0.00095 -0.00367 0.00000 -0.00324 1.94619 A61 1.93911 0.00004 0.00222 0.00000 0.01568 1.95479 A62 1.91295 0.00064 0.00155 0.00000 -0.00330 1.90965 A63 1.88476 0.00023 0.00041 0.00000 0.00322 1.88797 A64 1.88641 0.00021 0.00023 0.00000 -0.00040 1.88601 A65 1.88938 -0.00016 -0.00075 0.00000 -0.01270 1.87667 A66 1.93471 0.00023 -0.00048 0.00000 -0.00956 1.92515 A67 1.93502 0.00078 0.00275 0.00000 0.02244 1.95746 A68 1.93529 -0.00026 -0.00033 0.00000 -0.00250 1.93279 A69 1.88789 -0.00038 -0.00108 0.00000 -0.00550 1.88239 A70 1.87614 0.00008 0.00225 0.00000 0.00740 1.88354 A71 1.89287 -0.00050 -0.00321 0.00000 -0.01288 1.87999 A72 1.94446 -0.00037 -0.00075 0.00000 -0.00905 1.93541 A73 1.95020 0.00045 0.00169 0.00000 0.00587 1.95608 A74 1.90231 0.00007 -0.00157 0.00000 -0.00298 1.89933 A75 1.88973 -0.00010 -0.00053 0.00000 -0.00460 1.88513 A76 1.88382 0.00019 0.00274 0.00000 0.01028 1.89410 A77 1.89145 -0.00024 -0.00154 0.00000 0.00096 1.89242 A78 1.76369 0.00005 0.00027 0.00000 0.01197 1.77566 D1 -0.20045 0.00053 0.00692 0.00000 0.03172 -0.16873 D2 1.75096 0.00041 0.00877 0.00000 0.03371 1.78467 D3 -1.72317 0.00023 -0.01079 0.00000 -0.01133 -1.73450 D4 -2.04466 0.00077 0.03343 0.00000 0.06260 -1.98206 D5 -2.86572 0.00105 0.00748 0.00000 0.02657 -2.83915 D6 -2.71500 0.00013 -0.02566 0.00000 -0.03513 -2.75013 D7 -2.10180 -0.00035 -0.03724 0.00000 -0.06052 -2.16231 D8 0.15792 -0.00016 -0.00344 0.00000 -0.02933 0.12859 D9 -1.77059 -0.00094 -0.01244 0.00000 -0.06882 -1.83941 D10 2.04469 -0.00015 -0.02039 0.00000 -0.04674 1.99795 D11 2.66072 -0.00045 -0.01572 0.00000 -0.03931 2.62141 D12 2.83154 -0.00063 0.01424 0.00000 0.00394 2.83547 D13 2.03722 -0.00014 0.05862 0.00000 0.07882 2.11604 D14 1.68256 -0.00049 0.00049 0.00000 -0.01530 1.66726 D15 1.37189 0.00011 -0.04004 0.00000 -0.02309 1.34880 D16 -0.40526 0.00071 -0.03927 0.00000 -0.00618 -0.41144 D17 -2.29481 0.00059 -0.07056 0.00000 -0.05963 -2.35445 D18 -2.80075 0.00048 0.00806 0.00000 0.06189 -2.73885 D19 2.73096 0.00071 0.01462 0.00000 0.07936 2.81032 D20 2.68272 -0.00019 -0.06989 0.00000 -0.08685 2.59587 D21 0.75467 0.00043 -0.04455 0.00000 -0.04252 0.71216 D22 -1.11551 0.00051 -0.04401 0.00000 -0.04166 -1.15717 D23 -2.81057 0.00079 0.01073 0.00000 0.05111 -2.75946 D24 2.74905 0.00111 0.01220 0.00000 0.05700 2.80605 D25 -1.88528 -0.00049 -0.04821 0.00000 -0.07880 -1.96407 D26 1.82793 0.00035 -0.05458 0.00000 -0.08829 1.73964 D27 -0.04630 0.00070 -0.04326 0.00000 -0.04994 -0.09624 D28 2.78462 0.00028 0.00297 0.00000 0.00887 2.79349 D29 -2.81016 0.00106 0.00879 0.00000 0.02294 -2.78723 D30 -0.80898 -0.00044 -0.04115 0.00000 -0.04302 -0.85200 D31 -2.76451 -0.00003 -0.08738 0.00000 -0.11314 -2.87765 D32 1.03162 0.00071 -0.02711 0.00000 0.01315 1.04477 D33 -2.77318 -0.00002 0.00483 0.00000 0.03381 -2.73936 D34 2.78792 0.00020 0.00133 0.00000 0.02445 2.81237 D35 0.33355 -0.00073 -0.05206 0.00000 -0.06316 0.27039 D36 -1.44249 0.00018 -0.04056 0.00000 -0.02654 -1.46902 D37 2.16555 0.00045 -0.04517 0.00000 -0.00110 2.16445 D38 -2.76669 0.00010 0.00018 0.00000 0.02655 -2.74015 D39 2.76419 0.00043 0.00369 0.00000 0.03946 2.80365 D40 0.83414 0.00006 -0.00359 0.00000 -0.01019 0.82395 D41 -1.47684 0.00060 0.00931 0.00000 0.01294 -1.46390 D42 -0.76567 0.00061 0.00439 0.00000 0.04356 -0.72210 D43 1.43020 -0.00027 -0.00520 0.00000 -0.02592 1.40428 D44 0.04470 0.00033 -0.00085 0.00000 0.00990 0.05460 D45 3.06665 0.00014 -0.01027 0.00000 -0.03436 3.03228 D46 -3.07006 0.00020 -0.00131 0.00000 0.02912 -3.04094 D47 -0.04812 0.00002 -0.01073 0.00000 -0.01515 -0.06326 D48 0.00220 -0.00016 0.00222 0.00000 0.00408 0.00628 D49 -3.10031 -0.00011 0.00959 0.00000 0.00249 -3.09781 D50 3.11812 -0.00006 0.00232 0.00000 -0.01795 3.10017 D51 0.01561 -0.00001 0.00969 0.00000 -0.01953 -0.00392 D52 1.31111 -0.00030 -0.03436 0.00000 -0.10241 1.20870 D53 -0.79679 -0.00045 -0.03270 0.00000 -0.10516 -0.90195 D54 -2.87565 -0.00035 -0.03521 0.00000 -0.11417 -2.98982 D55 -0.23362 0.00028 -0.02889 0.00000 -0.06868 -0.30229 D56 -2.34151 0.00013 -0.02723 0.00000 -0.07143 -2.41294 D57 1.86281 0.00023 -0.02974 0.00000 -0.08044 1.78238 D58 2.93863 0.00015 -0.02919 0.00000 -0.04431 2.89431 D59 0.83074 0.00000 -0.02753 0.00000 -0.04706 0.78367 D60 -1.24813 0.00010 -0.03004 0.00000 -0.05607 -1.30420 D61 -0.07452 -0.00041 -0.00100 0.00000 -0.02088 -0.09541 D62 3.10223 -0.00024 0.00562 0.00000 -0.02003 3.08220 D63 -3.09131 -0.00029 0.00680 0.00000 0.01480 -3.07652 D64 0.08544 -0.00012 0.01342 0.00000 0.01565 0.10109 D65 -0.99404 -0.00014 -0.01101 0.00000 0.01630 -0.97773 D66 -3.07828 -0.00006 -0.01091 0.00000 0.01754 -3.06074 D67 1.10782 -0.00008 -0.00915 0.00000 0.02656 1.13438 D68 0.70335 0.00017 -0.01576 0.00000 0.02929 0.73264 D69 -1.38089 0.00025 -0.01565 0.00000 0.03052 -1.35037 D70 2.80521 0.00023 -0.01389 0.00000 0.03954 2.84475 D71 -2.58335 -0.00000 -0.02590 0.00000 -0.01777 -2.60112 D72 1.61559 0.00008 -0.02580 0.00000 -0.01653 1.59906 D73 -0.48149 0.00006 -0.02403 0.00000 -0.00752 -0.48901 D74 0.07580 0.00031 0.00241 0.00000 0.02332 0.09912 D75 -3.15693 -0.00013 0.01516 0.00000 0.04915 -3.10777 D76 -3.10153 0.00018 -0.00395 0.00000 0.02323 -3.07830 D77 -0.05107 -0.00027 0.00880 0.00000 0.04907 -0.00201 D78 1.02640 -0.00007 -0.00512 0.00000 0.09098 1.11738 D79 -1.07935 0.00026 -0.00465 0.00000 0.07815 -1.00120 D80 -3.16665 0.00001 -0.00614 0.00000 0.08627 -3.08038 D81 2.57416 -0.00019 -0.01369 0.00000 0.07541 2.64957 D82 0.46842 0.00013 -0.01323 0.00000 0.06258 0.53100 D83 -1.61889 -0.00012 -0.01471 0.00000 0.07070 -1.54819 D84 -0.52584 -0.00004 -0.00617 0.00000 0.07559 -0.45026 D85 -2.63159 0.00028 -0.00571 0.00000 0.06276 -2.56883 D86 1.56429 0.00004 -0.00720 0.00000 0.07087 1.63517 D87 -0.04836 -0.00005 -0.00275 0.00000 -0.01611 -0.06447 D88 3.05389 -0.00010 -0.01020 0.00000 -0.01577 3.03812 D89 -3.09953 0.00029 -0.01568 0.00000 -0.04449 3.13917 D90 0.00272 0.00024 -0.02313 0.00000 -0.04415 -0.04142 D91 0.99424 -0.00012 -0.00556 0.00000 -0.10241 0.89183 D92 -1.10280 -0.00032 -0.00571 0.00000 -0.10390 -1.20670 D93 3.07670 -0.00003 -0.00327 0.00000 -0.10097 2.97573 D94 2.55177 0.00035 -0.00040 0.00000 -0.07620 2.47557 D95 0.45473 0.00015 -0.00055 0.00000 -0.07769 0.37704 D96 -1.64896 0.00044 0.00189 0.00000 -0.07475 -1.72371 D97 -0.69762 -0.00012 0.01490 0.00000 -0.04419 -0.74182 D98 -2.79466 -0.00032 0.01475 0.00000 -0.04569 -2.84035 D99 1.38483 -0.00003 0.01719 0.00000 -0.04275 1.34208 D100 0.96169 -0.00055 0.01390 0.00000 -0.09501 0.86668 D101 -1.15468 -0.00048 0.01392 0.00000 -0.08683 -1.24152 D102 3.03859 -0.00050 0.01581 0.00000 -0.08974 2.94885 D103 -0.70021 -0.00005 0.02549 0.00000 -0.03887 -0.73908 D104 -2.81658 0.00002 0.02552 0.00000 -0.03069 -2.84728 D105 1.37669 -0.00000 0.02741 0.00000 -0.03360 1.34309 D106 2.48699 0.00003 0.03421 0.00000 -0.03980 2.44719 D107 0.37061 0.00010 0.03423 0.00000 -0.03163 0.33899 D108 -1.71930 0.00008 0.03613 0.00000 -0.03453 -1.75383 Item Value Threshold Converged? Maximum Force 0.008112 0.000450 NO RMS Force 0.001196 0.000300 NO Maximum Displacement 0.190806 0.001800 NO RMS Displacement 0.041937 0.001200 NO Predicted change in Energy=-4.064777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.165659 -2.174919 10.835069 2 16 0 1.380570 0.095981 11.080715 3 16 0 3.244211 1.054714 11.112083 4 16 0 4.951626 -1.486661 10.343349 5 16 0 3.301241 -2.777194 10.302211 6 8 0 0.838738 -2.836435 12.369742 7 6 0 0.635089 -2.604702 8.532366 8 6 0 0.372834 -3.763586 9.365078 9 6 0 -0.709969 -3.422974 10.229865 10 6 0 -1.038105 -2.041905 10.040376 11 6 0 -0.228469 -1.562779 8.943294 12 6 0 1.620600 -2.577834 7.392444 13 6 0 0.957020 -5.137506 9.207690 14 6 0 -1.366931 -4.342338 11.213641 15 6 0 -2.082077 -1.218836 10.755208 16 6 0 -0.295767 -0.216702 8.285206 17 1 0 2.330064 -3.416801 7.449681 18 1 0 2.202958 -1.641434 7.378909 19 1 0 1.076818 -2.656747 6.434950 20 1 0 2.029880 -5.087657 8.967165 21 1 0 0.448277 -5.667648 8.384121 22 1 0 0.832811 -5.730969 10.124132 23 1 0 -1.787060 -3.788230 12.064462 24 1 0 -0.665069 -5.096003 11.606991 25 1 0 -2.189273 -4.881766 10.717913 26 1 0 -1.706453 -0.196939 10.935743 27 1 0 -2.358709 -1.653278 11.727630 28 1 0 -3.000484 -1.140722 10.148957 29 1 0 0.713117 0.156680 8.051019 30 1 0 -0.795595 0.529410 8.920311 31 1 0 -0.862999 -0.308943 7.342924 32 16 0 4.199857 0.250265 9.535503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.294235 0.000000 3 S 3.850669 2.096023 0.000000 4 S 3.879308 3.975034 3.156708 0.000000 5 S 2.281969 3.542623 3.916972 2.095456 0.000000 6 O 1.702852 3.248728 4.744371 4.779540 3.215916 7 C 2.401803 3.787282 5.182064 4.812709 3.204758 8 C 2.305061 4.342257 5.874764 5.206412 3.229048 9 C 2.332786 4.180590 6.038504 5.984633 4.063505 10 C 2.346445 3.391586 5.392202 6.023036 4.408984 11 C 2.428399 3.147866 4.859468 5.366501 3.972444 12 C 3.495851 4.561824 5.446764 4.581946 3.366161 13 C 3.386564 5.574675 6.870339 5.529491 3.502060 14 C 3.354852 5.221600 7.099374 6.988308 5.007216 15 C 3.386482 3.718148 5.802218 7.050839 5.622615 16 C 3.531598 3.274561 4.705229 5.777878 4.854163 17 H 3.789322 5.140582 5.851778 4.355611 3.080456 18 H 3.647688 4.171126 4.721230 4.045619 3.322930 19 H 4.427312 5.408595 6.352016 5.626617 4.462989 20 H 3.566509 5.635494 6.618459 4.837113 2.955833 21 H 4.326770 6.431190 7.774907 6.449758 4.491459 22 H 3.641663 5.930298 7.268865 5.918348 3.853525 23 H 3.582280 5.107713 7.048037 7.325936 5.478918 24 H 3.532727 5.605203 7.304706 6.794954 4.776080 25 H 4.312345 6.136234 8.057290 7.915774 5.894725 26 H 3.488778 3.104277 5.109483 6.807667 5.668870 27 H 3.672866 4.178590 6.253386 7.442109 5.943908 28 H 4.347075 4.646638 6.689078 7.962004 6.512547 29 H 3.659519 3.102939 4.072225 5.091198 4.513741 30 H 3.850482 3.096918 4.625996 6.254608 5.443100 31 H 4.448865 4.378201 5.738928 6.648265 5.673670 32 S 4.095943 3.218673 2.011468 2.057835 3.249747 6 7 8 9 10 6 O 0.000000 7 C 3.849757 0.000000 8 C 3.178786 1.450931 0.000000 9 C 2.705844 2.315222 1.427003 0.000000 10 C 3.095120 2.321727 2.326148 1.432107 0.000000 11 C 3.808107 1.414284 2.320133 2.312451 1.445220 12 C 5.044966 1.507108 2.618055 3.767860 3.790445 13 C 3.912479 2.640985 1.501233 2.600637 3.775796 14 C 2.910204 3.770504 2.603637 1.498214 2.603203 15 C 3.708707 3.774207 3.799316 2.648941 1.509405 16 C 4.983326 2.574902 3.767431 3.772723 2.638760 17 H 5.173769 2.169021 2.760390 4.119619 4.466162 18 H 5.310135 2.171764 3.434784 4.448255 4.212870 19 H 5.942283 2.144058 3.210348 4.263929 4.224929 20 H 4.250218 2.880896 2.158077 3.445628 4.454315 21 H 4.904427 3.072217 2.143227 3.128397 4.254236 22 H 3.663486 3.513739 2.158318 2.778163 4.137213 23 H 2.809613 4.443338 3.457228 2.158538 2.776240 24 H 2.819374 4.165370 2.806911 2.167376 3.452673 25 H 4.010084 4.235406 3.105622 2.134153 3.138320 26 H 3.937168 4.129935 4.417171 3.449427 2.156913 27 H 3.469270 4.480820 4.182867 2.844902 2.177579 28 H 4.748364 4.239575 4.344325 3.234452 2.162140 29 H 5.256033 2.804106 4.148617 4.425660 3.443559 30 H 5.089061 3.466989 4.471338 4.164565 2.815141 31 H 5.878183 2.988235 4.189386 4.249122 3.210930 32 S 5.371941 4.675969 5.548526 6.170997 5.739790 11 12 13 14 15 11 C 0.000000 12 C 2.618115 0.000000 13 C 3.775442 3.207394 0.000000 14 C 3.765172 5.161430 3.171259 0.000000 15 C 2.614802 5.183133 5.194891 3.236952 0.000000 16 C 1.499844 3.169294 5.160888 5.171460 3.208752 17 H 3.494906 1.100219 2.817210 5.356472 5.935027 18 H 2.892287 1.102800 4.137550 5.894417 5.471700 19 H 3.031886 1.103957 3.722446 5.625746 5.541736 20 H 4.186344 2.991065 1.100620 4.140106 5.922251 21 H 4.197691 3.450321 1.103692 3.613532 5.640627 22 H 4.460325 4.245585 1.098859 2.820317 5.408712 23 H 4.138059 5.908042 4.184695 1.098836 2.898787 24 H 4.446299 5.415520 2.896470 1.102427 4.214957 25 H 4.243784 5.557156 3.499334 1.101352 3.664688 26 H 2.831927 5.412293 5.872773 4.168553 1.103612 27 H 3.506942 5.956806 5.429917 2.911846 1.100395 28 H 3.052183 5.569387 5.702815 3.748652 1.103228 29 H 2.153898 2.955471 5.424553 5.879621 4.125263 30 H 2.167813 4.222243 5.938702 5.414769 2.842226 31 H 2.129769 3.364310 5.486788 5.612903 3.736006 32 S 4.821609 4.386731 6.296946 7.409269 6.565716 16 17 18 19 20 16 C 0.000000 17 H 4.222999 0.000000 18 H 3.015768 1.781317 0.000000 19 H 3.355779 1.782690 1.786088 0.000000 20 H 5.440579 2.276979 3.798548 3.637274 0.000000 21 H 5.502381 3.079061 4.505525 3.641409 1.782638 22 H 5.921358 3.840551 5.112518 4.808372 1.784768 23 H 5.409487 6.195553 6.517928 6.416655 5.084367 24 H 5.914238 5.392010 6.167357 5.977804 3.772465 25 H 5.591624 5.766444 6.398468 5.827679 4.572610 26 H 3.002628 6.230058 5.479154 5.835615 6.461781 27 H 4.262601 6.587523 6.302405 6.389230 6.218909 28 H 3.412166 6.393854 5.916053 5.719840 6.502268 29 H 1.100957 3.968109 2.429932 3.264862 5.484183 30 H 1.099941 5.244528 4.009962 4.453599 6.287841 31 H 1.103701 4.457110 3.343190 3.177970 5.817475 32 S 4.689556 4.614559 3.495287 5.274231 5.790097 21 22 23 24 25 21 H 0.000000 22 H 1.783119 0.000000 23 H 4.698282 3.795108 0.000000 24 H 3.457341 2.201294 1.782811 0.000000 25 H 3.608444 3.194795 1.780671 1.777514 0.000000 26 H 6.409548 6.142643 3.765352 5.053304 4.714676 27 H 5.930716 5.420753 2.235678 3.838662 3.386941 28 H 5.958327 5.980396 3.485808 4.819157 3.870037 29 H 5.839854 6.243119 6.157997 6.491148 6.397041 30 H 6.343363 6.579760 5.432376 6.235428 5.869799 31 H 5.614202 6.325287 5.937361 6.413844 5.836118 32 S 7.100826 6.889024 7.651683 7.519384 8.279905 26 27 28 29 30 26 H 0.000000 27 H 1.781417 0.000000 28 H 1.784454 1.779550 0.000000 29 H 3.781667 5.121478 4.458187 0.000000 30 H 2.327921 3.884392 3.026624 1.780676 0.000000 31 H 3.692196 4.823903 3.624159 1.789510 1.787604 32 S 6.086474 7.172425 7.359082 3.790752 5.040925 31 32 31 H 0.000000 32 S 5.545505 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.445551 0.009208 -0.545706 2 16 0 0.985220 -1.777350 -0.388796 3 16 0 3.069265 -1.560231 -0.442870 4 16 0 3.089221 1.594925 -0.345917 5 16 0 1.000795 1.765169 -0.366640 6 8 0 -1.063887 0.043864 -2.131949 7 6 0 -1.152540 0.565344 1.681296 8 6 0 -1.998668 1.190048 0.681790 9 6 0 -2.705519 0.143945 0.016684 10 6 0 -2.222694 -1.117541 0.492565 11 6 0 -1.296181 -0.836863 1.565623 12 6 0 -0.328244 1.318427 2.693608 13 6 0 -2.267845 2.657896 0.518488 14 6 0 -3.747864 0.328429 -1.043565 15 6 0 -2.633696 -2.503684 0.058988 16 6 0 -0.620328 -1.829065 2.464674 17 1 0 -0.196144 2.372168 2.406102 18 1 0 0.672764 0.872496 2.817288 19 1 0 -0.837291 1.294136 3.672894 20 1 0 -1.347190 3.247150 0.647088 21 1 0 -2.994065 2.991460 1.279722 22 1 0 -2.686853 2.878530 -0.473099 23 1 0 -3.784008 -0.531310 -1.726927 24 1 0 -3.571200 1.236754 -1.642799 25 1 0 -4.737205 0.430412 -0.570511 26 1 0 -1.756047 -3.172203 0.031178 27 1 0 -3.091934 -2.506739 -0.941452 28 1 0 -3.365136 -2.932945 0.764569 29 1 0 0.424813 -1.539217 2.653813 30 1 0 -0.620079 -2.842088 2.036126 31 1 0 -1.156106 -1.858393 3.429161 32 16 0 3.406411 -0.052721 0.845442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4280881 0.2278767 0.2066859 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2279.8652443738 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39856 LenP2D= 82982. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.15D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Lowest energy guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999967 0.006555 0.000943 -0.004657 Ang= 0.93 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 -0.019714 0.001177 0.007756 Ang= -2.43 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 21274707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 358. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1393 894. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2157. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2628 2034. Error on total polarization charges = 0.01955 SCF Done: E(RMN15L) = -2534.03135842 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39856 LenP2D= 82982. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.004145024 -0.001905060 0.003206058 2 16 -0.001987027 0.002731574 0.002235592 3 16 -0.004702105 0.000443895 0.004496326 4 16 -0.004633842 0.003509460 -0.000649887 5 16 0.003160183 -0.004120134 -0.002160378 6 8 0.001540212 0.002932573 -0.003183789 7 6 0.005645284 -0.005748511 -0.002449204 8 6 0.002419188 -0.005766071 -0.003356305 9 6 -0.008227833 -0.001103499 0.010087555 10 6 -0.003464473 0.006861540 0.002022591 11 6 0.006158111 0.003487741 -0.004457651 12 6 -0.001119191 0.002940435 0.001117200 13 6 0.001473188 0.001276107 -0.002708924 14 6 0.001506335 -0.001874587 0.001782553 15 6 0.001570735 -0.001315408 -0.000817138 16 6 -0.001157399 0.000601008 0.001997125 17 1 -0.001319226 0.001096188 0.000976874 18 1 -0.000412264 0.000067835 0.000109813 19 1 -0.000191182 0.000565597 0.000234415 20 1 0.000032093 -0.000596845 0.000027014 21 1 0.000852948 -0.000466351 0.000063476 22 1 0.000430587 0.000268904 -0.000177026 23 1 0.000477462 0.000195506 0.000196669 24 1 -0.000580815 0.002404487 -0.000404252 25 1 -0.000893644 -0.000144218 -0.000315961 26 1 -0.000793534 -0.000917653 -0.000644768 27 1 0.001442105 -0.000572168 -0.000950517 28 1 0.000357732 0.000362336 -0.000294703 29 1 0.000286466 0.000047471 -0.000999772 30 1 0.000213238 -0.000689091 -0.000356426 31 1 0.000218568 0.000437272 0.000135560 32 16 0.005843121 -0.005010334 -0.004762118 ------------------------------------------------------------------- Cartesian Forces: Max 0.010087555 RMS 0.002789312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009377499 RMS 0.001442051 Search for a local minimum. Step number 28 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 22 23 24 28 25 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99059. Iteration 1 RMS(Cart)= 0.05235272 RMS(Int)= 0.00171498 Iteration 2 RMS(Cart)= 0.00183820 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000176 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33548 0.00094 0.01703 0.00000 0.01703 4.35251 R2 4.31230 0.00236 0.02590 0.00000 0.02590 4.33820 R3 3.21792 -0.00431 -0.01004 0.00000 -0.01004 3.20788 R4 4.53875 0.00000 -0.00569 0.00000 -0.00568 4.53307 R5 4.35593 0.00032 0.01069 0.00000 0.01069 4.36662 R6 4.40833 -0.00033 -0.02155 0.00000 -0.02155 4.38678 R7 4.43414 -0.00073 -0.02160 0.00000 -0.02160 4.41254 R8 4.58901 -0.00010 -0.02138 0.00000 -0.02138 4.56763 R9 3.96091 -0.00191 -0.02300 0.00000 -0.02300 3.93791 R10 3.80112 0.00669 0.05010 0.00000 0.05010 3.85122 R11 3.95984 -0.00138 -0.01144 0.00000 -0.01144 3.94840 R12 3.88874 -0.00364 -0.02812 0.00000 -0.02812 3.86062 R13 2.74186 0.00184 0.00386 0.00000 0.00386 2.74572 R14 2.67261 0.00080 0.00268 0.00000 0.00268 2.67528 R15 2.84802 -0.00376 -0.00811 0.00000 -0.00811 2.83991 R16 2.69664 0.00938 0.02776 0.00000 0.02776 2.72440 R17 2.83692 0.00094 0.00024 0.00000 0.00024 2.83716 R18 2.70629 0.00342 0.01114 0.00000 0.01114 2.71743 R19 2.83121 0.00026 0.00186 0.00000 0.00186 2.83308 R20 2.73107 0.00346 0.00636 0.00000 0.00636 2.73743 R21 2.85236 -0.00439 -0.01287 0.00000 -0.01287 2.83949 R22 2.83429 0.00003 -0.00298 0.00000 -0.00298 2.83131 R23 2.07911 -0.00164 -0.00433 0.00000 -0.00433 2.07478 R24 2.08399 -0.00016 -0.00212 0.00000 -0.00212 2.08187 R25 2.08618 -0.00014 -0.00081 0.00000 -0.00081 2.08536 R26 2.07987 0.00000 -0.00140 0.00000 -0.00140 2.07847 R27 2.08568 -0.00022 -0.00127 0.00000 -0.00127 2.08440 R28 2.07654 -0.00034 0.00072 0.00000 0.00072 2.07726 R29 2.07650 0.00007 0.00098 0.00000 0.00098 2.07748 R30 2.08328 -0.00215 -0.00594 0.00000 -0.00594 2.07735 R31 2.08125 0.00087 0.00137 0.00000 0.00137 2.08262 R32 2.08553 -0.00123 -0.00406 0.00000 -0.00406 2.08146 R33 2.07945 -0.00097 -0.00185 0.00000 -0.00185 2.07760 R34 2.08480 -0.00012 -0.00018 0.00000 -0.00018 2.08462 R35 2.08051 0.00048 -0.00022 0.00000 -0.00022 2.08029 R36 2.07859 -0.00077 -0.00328 0.00000 -0.00328 2.07530 R37 2.08569 -0.00026 -0.00024 0.00000 -0.00024 2.08545 A1 1.77070 0.00313 0.01605 0.00000 0.01605 1.78676 A2 1.88180 -0.00095 -0.02542 0.00000 -0.02542 1.85637 A3 1.87598 -0.00050 -0.01693 0.00000 -0.01693 1.85905 A4 2.46979 -0.00029 -0.01159 0.00000 -0.01159 2.45820 A5 2.25578 -0.00201 0.00803 0.00000 0.00803 2.26381 A6 1.63898 -0.00263 0.00113 0.00000 0.00113 1.64011 A7 1.45824 -0.00164 -0.01240 0.00000 -0.01241 1.44583 A8 1.86250 -0.00015 0.00380 0.00000 0.00380 1.86631 A9 1.50638 -0.00198 -0.00609 0.00000 -0.00610 1.50029 A10 1.56187 -0.00264 -0.02447 0.00000 -0.02447 1.53740 A11 2.15396 -0.00060 -0.02397 0.00000 -0.02396 2.13000 A12 2.52322 -0.00093 -0.00470 0.00000 -0.00470 2.51852 A13 2.00632 -0.00172 0.00482 0.00000 0.00482 2.01115 A14 2.42208 0.00142 0.03719 0.00000 0.03719 2.45927 A15 1.81416 0.00096 0.04154 0.00000 0.04154 1.85570 A16 1.44205 -0.00040 0.01703 0.00000 0.01703 1.45909 A17 1.71827 0.00102 -0.00185 0.00000 -0.00185 1.71642 A18 2.33200 0.00188 0.00288 0.00000 0.00288 2.33488 A19 1.02151 0.00216 0.00959 0.00000 0.00959 1.03110 A20 1.02156 0.00107 0.00549 0.00000 0.00549 1.02705 A21 1.04726 0.00185 0.00665 0.00000 0.00665 1.05390 A22 1.02333 0.00112 0.00488 0.00000 0.00488 1.02821 A23 1.01357 0.00194 0.01102 0.00000 0.01101 1.02459 A24 2.13844 -0.00267 -0.00948 0.00000 -0.00948 2.12896 A25 1.80058 0.00191 0.00681 0.00000 0.00681 1.80739 A26 1.79712 0.00313 0.02125 0.00000 0.02125 1.81837 A27 2.17724 -0.00392 -0.03287 0.00000 -0.03287 2.14436 A28 2.18648 0.00066 -0.01079 0.00000 -0.01078 2.17570 A29 1.88736 0.00145 0.00455 0.00000 0.00455 1.89191 A30 2.17307 0.00057 0.03249 0.00000 0.03248 2.20556 A31 2.22170 -0.00200 -0.03631 0.00000 -0.03631 2.18540 A32 2.16975 0.00074 0.00270 0.00000 0.00270 2.17245 A33 1.86953 -0.00045 -0.00066 0.00000 -0.00066 1.86887 A34 2.21489 -0.00088 -0.02049 0.00000 -0.02049 2.19441 A35 2.18616 0.00147 0.02425 0.00000 0.02425 2.21042 A36 2.10658 0.00007 -0.01863 0.00000 -0.01863 2.08795 A37 1.90060 -0.00228 -0.00770 0.00000 -0.00770 1.89291 A38 2.19468 0.00082 -0.00020 0.00000 -0.00020 2.19448 A39 2.18729 0.00145 0.00735 0.00000 0.00735 2.19465 A40 2.11777 0.00063 0.00571 0.00000 0.00572 2.12349 A41 1.86689 0.00116 0.00502 0.00000 0.00502 1.87191 A42 2.24167 -0.00162 -0.02510 0.00000 -0.02510 2.21657 A43 2.17268 0.00048 0.02011 0.00000 0.02011 2.19279 A44 2.20657 0.00058 0.01119 0.00000 0.01119 2.21776 A45 1.89483 0.00023 0.00065 0.00000 0.00065 1.89548 A46 2.16650 0.00028 0.02109 0.00000 0.02109 2.18760 A47 2.22116 -0.00050 -0.02248 0.00000 -0.02248 2.19868 A48 1.94843 -0.00132 -0.00148 0.00000 -0.00148 1.94695 A49 1.94952 -0.00024 -0.00723 0.00000 -0.00723 1.94228 A50 1.90990 -0.00005 0.00281 0.00000 0.00281 1.91271 A51 1.88347 0.00073 -0.00014 0.00000 -0.00014 1.88333 A52 1.88414 0.00092 0.00716 0.00000 0.00716 1.89130 A53 1.88616 0.00004 -0.00071 0.00000 -0.00071 1.88545 A54 1.93990 0.00055 0.00003 0.00000 0.00003 1.93994 A55 1.91608 0.00123 0.00809 0.00000 0.00809 1.92417 A56 1.94212 -0.00024 0.00119 0.00000 0.00119 1.94331 A57 1.88389 -0.00087 -0.00342 0.00000 -0.00342 1.88047 A58 1.89326 -0.00045 -0.00553 0.00000 -0.00553 1.88773 A59 1.88683 -0.00028 -0.00071 0.00000 -0.00071 1.88612 A60 1.94619 -0.00035 -0.00456 0.00000 -0.00456 1.94163 A61 1.95479 -0.00107 -0.01082 0.00000 -0.01082 1.94397 A62 1.90965 0.00045 0.00656 0.00000 0.00656 1.91621 A63 1.88797 0.00014 -0.00232 0.00000 -0.00232 1.88565 A64 1.88601 0.00014 0.00089 0.00000 0.00089 1.88690 A65 1.87667 0.00077 0.01100 0.00000 0.01100 1.88767 A66 1.92515 0.00059 0.00846 0.00000 0.00846 1.93361 A67 1.95746 -0.00213 -0.01641 0.00000 -0.01641 1.94105 A68 1.93279 0.00010 0.00178 0.00000 0.00178 1.93456 A69 1.88239 0.00077 0.00317 0.00000 0.00317 1.88556 A70 1.88354 -0.00038 -0.00257 0.00000 -0.00257 1.88097 A71 1.87999 0.00113 0.00596 0.00000 0.00596 1.88595 A72 1.93541 0.00046 0.00738 0.00000 0.00738 1.94279 A73 1.95608 -0.00038 -0.00223 0.00000 -0.00223 1.95384 A74 1.89933 0.00048 -0.00037 0.00000 -0.00037 1.89895 A75 1.88513 0.00021 0.00343 0.00000 0.00343 1.88856 A76 1.89410 -0.00064 -0.00439 0.00000 -0.00439 1.88971 A77 1.89242 -0.00015 -0.00421 0.00000 -0.00421 1.88821 A78 1.77566 -0.00180 -0.01128 0.00000 -0.01128 1.76438 D1 -0.16873 -0.00040 -0.01677 0.00000 -0.01677 -0.18550 D2 1.78467 0.00044 -0.01482 0.00000 -0.01482 1.76985 D3 -1.73450 0.00083 -0.01162 0.00000 -0.01162 -1.74612 D4 -1.98206 -0.00000 0.00879 0.00000 0.00879 -1.97327 D5 -2.83915 -0.00171 -0.01047 0.00000 -0.01047 -2.84961 D6 -2.75013 0.00051 -0.01956 0.00000 -0.01956 -2.76969 D7 -2.16231 0.00173 -0.01892 0.00000 -0.01892 -2.18123 D8 0.12859 0.00011 0.02176 0.00000 0.02176 0.15036 D9 -1.83941 -0.00008 0.04183 0.00000 0.04183 -1.79758 D10 1.99795 -0.00079 0.00311 0.00000 0.00311 2.00106 D11 2.62141 -0.00026 0.00565 0.00000 0.00565 2.62706 D12 2.83547 0.00072 0.02626 0.00000 0.02626 2.86174 D13 2.11604 -0.00064 0.04608 0.00000 0.04608 2.16212 D14 1.66726 -0.00061 0.01620 0.00000 0.01620 1.68346 D15 1.34880 0.00020 -0.06194 0.00000 -0.06194 1.28686 D16 -0.41144 -0.00247 -0.07704 0.00000 -0.07705 -0.48848 D17 -2.35445 -0.00040 -0.09038 0.00000 -0.09037 -2.44482 D18 -2.73885 -0.00201 -0.04424 0.00000 -0.04425 -2.78310 D19 2.81032 -0.00231 -0.04764 0.00000 -0.04764 2.76268 D20 2.59587 0.00005 -0.06201 0.00000 -0.06201 2.53386 D21 0.71216 -0.00153 -0.05224 0.00000 -0.05224 0.65992 D22 -1.15717 -0.00076 -0.05195 0.00000 -0.05196 -1.20912 D23 -2.75946 -0.00184 -0.02791 0.00000 -0.02791 -2.78737 D24 2.80605 -0.00216 -0.03063 0.00000 -0.03063 2.77542 D25 -1.96407 0.00227 -0.02406 0.00000 -0.02406 -1.98813 D26 1.73964 0.00001 -0.02814 0.00000 -0.02814 1.71150 D27 -0.09624 0.00048 -0.04217 0.00000 -0.04217 -0.13841 D28 2.79349 -0.00014 -0.00249 0.00000 -0.00249 2.79100 D29 -2.78723 -0.00084 -0.00411 0.00000 -0.00410 -2.79133 D30 -0.85200 0.00097 -0.04455 0.00000 -0.04455 -0.89655 D31 -2.87765 -0.00002 -0.07301 0.00000 -0.07301 -2.95066 D32 1.04477 -0.00035 -0.07045 0.00000 -0.07045 0.97432 D33 -2.73936 0.00006 -0.02327 0.00000 -0.02327 -2.76263 D34 2.81237 0.00026 -0.02139 0.00000 -0.02139 2.79098 D35 0.27039 0.00177 -0.04770 0.00000 -0.04770 0.22269 D36 -1.46902 -0.00099 -0.05961 0.00000 -0.05961 -1.52864 D37 2.16445 -0.00077 -0.09459 0.00000 -0.09459 2.06985 D38 -2.74015 0.00048 -0.02592 0.00000 -0.02592 -2.76607 D39 2.80365 -0.00151 -0.03127 0.00000 -0.03127 2.77238 D40 0.82395 0.00012 0.00250 0.00000 0.00250 0.82644 D41 -1.46390 0.00039 0.00689 0.00000 0.00689 -1.45701 D42 -0.72210 -0.00189 -0.03386 0.00000 -0.03386 -0.75596 D43 1.40428 0.00034 0.01467 0.00000 0.01467 1.41895 D44 0.05460 -0.00052 -0.01161 0.00000 -0.01161 0.04299 D45 3.03228 0.00056 0.01229 0.00000 0.01229 3.04458 D46 -3.04094 -0.00085 -0.03163 0.00000 -0.03162 -3.07257 D47 -0.06326 0.00022 -0.00772 0.00000 -0.00772 -0.07098 D48 0.00628 -0.00004 0.00066 0.00000 0.00066 0.00694 D49 -3.09781 -0.00019 0.01785 0.00000 0.01784 -3.07997 D50 3.10017 0.00040 0.02269 0.00000 0.02270 3.12287 D51 -0.00392 0.00024 0.03988 0.00000 0.03988 0.03596 D52 1.20870 0.00051 0.02867 0.00000 0.02868 1.23737 D53 -0.90195 0.00067 0.03491 0.00000 0.03491 -0.86703 D54 -2.98982 0.00080 0.03852 0.00000 0.03852 -2.95130 D55 -0.30229 -0.00023 0.00684 0.00000 0.00684 -0.29545 D56 -2.41294 -0.00007 0.01308 0.00000 0.01308 -2.39986 D57 1.78238 0.00006 0.01669 0.00000 0.01669 1.79906 D58 2.89431 -0.00074 -0.01793 0.00000 -0.01793 2.87638 D59 0.78367 -0.00058 -0.01169 0.00000 -0.01170 0.77197 D60 -1.30420 -0.00045 -0.00809 0.00000 -0.00809 -1.31229 D61 -0.09541 0.00096 0.01857 0.00000 0.01857 -0.07684 D62 3.08220 0.00134 0.03175 0.00000 0.03175 3.11395 D63 -3.07652 0.00018 -0.00025 0.00000 -0.00025 -3.07677 D64 0.10109 0.00056 0.01293 0.00000 0.01293 0.11402 D65 -0.97773 0.00020 -0.03948 0.00000 -0.03948 -1.01721 D66 -3.06074 0.00014 -0.04049 0.00000 -0.04049 -3.10123 D67 1.13438 -0.00016 -0.04568 0.00000 -0.04568 1.08870 D68 0.73264 -0.00041 -0.06238 0.00000 -0.06238 0.67025 D69 -1.35037 -0.00047 -0.06339 0.00000 -0.06339 -1.41376 D70 2.84475 -0.00077 -0.06859 0.00000 -0.06859 2.77616 D71 -2.60112 0.00062 -0.03725 0.00000 -0.03725 -2.63837 D72 1.59906 0.00056 -0.03826 0.00000 -0.03826 1.56080 D73 -0.48901 0.00026 -0.04346 0.00000 -0.04346 -0.53246 D74 0.09912 -0.00094 -0.01800 0.00000 -0.01800 0.08112 D75 -3.10777 -0.00048 -0.01658 0.00000 -0.01658 -3.12435 D76 -3.07830 -0.00133 -0.03138 0.00000 -0.03138 -3.10967 D77 -0.00201 -0.00087 -0.02996 0.00000 -0.02996 -0.03196 D78 1.11738 -0.00009 -0.10097 0.00000 -0.10097 1.01642 D79 -1.00120 0.00074 -0.08727 0.00000 -0.08727 -1.08847 D80 -3.08038 0.00016 -0.09846 0.00000 -0.09846 3.10434 D81 2.64957 -0.00070 -0.10370 0.00000 -0.10370 2.54588 D82 0.53100 0.00013 -0.09000 0.00000 -0.09000 0.44099 D83 -1.54819 -0.00045 -0.10119 0.00000 -0.10119 -1.64938 D84 -0.45026 -0.00018 -0.08795 0.00000 -0.08796 -0.53821 D85 -2.56883 0.00065 -0.07426 0.00000 -0.07426 -2.64309 D86 1.63517 0.00006 -0.08545 0.00000 -0.08545 1.54972 D87 -0.06447 0.00042 0.01013 0.00000 0.01013 -0.05434 D88 3.03812 0.00060 -0.00599 0.00000 -0.00599 3.03213 D89 3.13917 0.00008 0.01086 0.00000 0.01086 -3.13316 D90 -0.04142 0.00027 -0.00526 0.00000 -0.00526 -0.04669 D91 0.89183 0.00051 0.08968 0.00000 0.08968 0.98151 D92 -1.20670 0.00054 0.09084 0.00000 0.09084 -1.11586 D93 2.97573 0.00047 0.09310 0.00000 0.09310 3.06883 D94 2.47557 -0.00041 0.07462 0.00000 0.07462 2.55019 D95 0.37704 -0.00037 0.07579 0.00000 0.07579 0.45283 D96 -1.72371 -0.00044 0.07804 0.00000 0.07804 -1.64567 D97 -0.74182 0.00013 0.07533 0.00000 0.07533 -0.66648 D98 -2.84035 0.00017 0.07649 0.00000 0.07649 -2.76385 D99 1.34208 0.00010 0.07875 0.00000 0.07875 1.42084 D100 0.86668 0.00077 0.12355 0.00000 0.12355 0.99023 D101 -1.24152 0.00045 0.11551 0.00000 0.11551 -1.12601 D102 2.94885 0.00056 0.12239 0.00000 0.12239 3.07124 D103 -0.73908 0.00022 0.09250 0.00000 0.09250 -0.64658 D104 -2.84728 -0.00010 0.08445 0.00000 0.08446 -2.76282 D105 1.34309 0.00001 0.09133 0.00000 0.09134 1.43443 D106 2.44719 0.00001 0.11188 0.00000 0.11188 2.55907 D107 0.33899 -0.00031 0.10384 0.00000 0.10384 0.44283 D108 -1.75383 -0.00020 0.11072 0.00000 0.11072 -1.64310 Item Value Threshold Converged? Maximum Force 0.009377 0.000450 NO RMS Force 0.001442 0.000300 NO Maximum Displacement 0.195126 0.001800 NO RMS Displacement 0.052427 0.001200 NO Predicted change in Energy=-1.794716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.140947 -2.173749 10.833397 2 16 0 1.381298 0.108653 11.027866 3 16 0 3.254258 1.020464 11.083091 4 16 0 4.921473 -1.566845 10.408449 5 16 0 3.276074 -2.852341 10.332525 6 8 0 0.790853 -2.752134 12.390492 7 6 0 0.642341 -2.613001 8.528474 8 6 0 0.368722 -3.774804 9.357014 9 6 0 -0.721121 -3.423069 10.232799 10 6 0 -1.044732 -2.037735 10.023090 11 6 0 -0.219481 -1.564352 8.930722 12 6 0 1.640439 -2.532754 7.407843 13 6 0 0.977013 -5.136690 9.185735 14 6 0 -1.362128 -4.329349 11.240454 15 6 0 -2.100781 -1.238343 10.732682 16 6 0 -0.309478 -0.218303 8.278912 17 1 0 2.366577 -3.354920 7.454843 18 1 0 2.200168 -1.584337 7.437982 19 1 0 1.114538 -2.588326 6.439282 20 1 0 2.036211 -5.064924 8.898188 21 1 0 0.450226 -5.692989 8.392212 22 1 0 0.912815 -5.723066 10.113296 23 1 0 -1.685174 -3.770483 12.130335 24 1 0 -0.670248 -5.118781 11.566841 25 1 0 -2.248957 -4.811342 10.797975 26 1 0 -1.780841 -0.191802 10.857635 27 1 0 -2.309781 -1.651729 11.729752 28 1 0 -3.043033 -1.236167 10.159048 29 1 0 0.679903 0.132864 7.947762 30 1 0 -0.733442 0.537099 8.953948 31 1 0 -0.963646 -0.294918 7.393437 32 16 0 4.253396 0.153715 9.532664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.303247 0.000000 3 S 3.838155 2.083850 0.000000 4 S 3.852439 3.965326 3.151018 0.000000 5 S 2.295676 3.583457 3.944926 2.089402 0.000000 6 O 1.697540 3.223272 4.691499 4.732380 3.228249 7 C 2.398795 3.768344 5.152693 4.789543 3.201318 8 C 2.310718 4.347217 5.856643 5.167992 3.202384 9 C 2.321382 4.186330 6.022593 5.942666 4.038966 10 C 2.335014 3.391486 5.381218 5.997153 4.407800 11 C 2.417086 3.124013 4.835373 5.349121 3.980311 12 C 3.480344 4.488736 5.360711 4.549923 3.366186 13 C 3.394213 5.574093 6.833473 5.458716 3.437886 14 C 3.328316 5.221824 7.067976 6.914282 4.951647 15 C 3.375489 3.745184 5.822494 7.037406 5.628116 16 C 3.528866 3.243820 4.700870 5.806578 4.900170 17 H 3.783115 5.072830 5.752925 4.295171 3.059547 18 H 3.605301 4.052657 4.602490 4.028583 3.338231 19 H 4.413707 5.329161 6.258332 5.593788 4.460861 20 H 3.592411 5.632969 6.579467 4.779349 2.913779 21 H 4.338378 6.439924 7.757183 6.409549 4.451912 22 H 3.628807 5.921560 7.204031 5.781923 3.724799 23 H 3.495507 5.066200 6.960452 7.174169 5.356220 24 H 3.534344 5.641401 7.302472 6.724988 4.715268 25 H 4.295300 6.118656 8.023505 7.879946 5.880502 26 H 3.530659 3.180939 5.183883 6.856641 5.738171 27 H 3.603260 4.149175 6.206232 7.351468 5.881793 28 H 4.340449 4.705113 6.752934 7.975268 6.524816 29 H 3.722890 3.159047 4.152761 5.189884 4.619377 30 H 3.793990 2.992795 4.546278 6.206466 5.428168 31 H 4.448892 4.344042 5.756257 6.733701 5.757941 32 S 4.098333 3.238304 2.037978 2.042952 3.260569 6 7 8 9 10 6 O 0.000000 7 C 3.867376 0.000000 8 C 3.228938 1.452974 0.000000 9 C 2.718797 2.328081 1.441691 0.000000 10 C 3.079664 2.326160 2.336433 1.438003 0.000000 11 C 3.794946 1.415699 2.326759 2.324193 1.448585 12 C 5.059320 1.502815 2.638034 3.788140 3.780834 13 C 3.998904 2.629259 1.501362 2.629924 3.793697 14 C 2.906118 3.783990 2.617385 1.499201 2.614232 15 C 3.660799 3.777953 3.797966 2.631801 1.502594 16 C 4.953395 2.588980 3.777693 3.775930 2.625469 17 H 5.216022 2.162433 2.790337 4.153981 4.468545 18 H 5.279893 2.161977 3.440207 4.441380 4.173455 19 H 5.962256 2.142032 3.236839 4.296185 4.220104 20 H 4.369908 2.844554 2.157649 3.475593 4.463349 21 H 4.975027 3.088981 2.148701 3.148389 4.272651 22 H 3.745255 3.501046 2.159566 2.823830 4.173942 23 H 2.689875 4.441902 3.451061 2.156558 2.802332 24 H 2.900730 4.151325 2.787305 2.158170 3.466447 25 H 4.002111 4.282866 3.162756 2.140330 3.121458 26 H 3.939361 4.142343 4.439639 3.457530 2.155409 27 H 3.355801 4.459512 4.160734 2.811113 2.159177 28 H 4.687876 4.258687 4.327587 3.190494 2.157359 29 H 5.298431 2.806850 4.165657 4.452967 3.463070 30 H 4.995234 3.463660 4.468752 4.161555 2.805305 31 H 5.838385 3.039903 4.211941 4.231562 3.155798 32 S 5.347929 4.658630 5.527641 6.166798 5.754402 11 12 13 14 15 11 C 0.000000 12 C 2.591576 0.000000 13 C 3.776007 3.222035 0.000000 14 C 3.779644 5.189612 3.216403 0.000000 15 C 2.625382 5.169795 5.202209 3.218348 0.000000 16 C 1.498267 3.149226 5.164099 5.174891 3.204720 17 H 3.474485 1.097926 2.846326 5.402184 5.931392 18 H 2.843127 1.101681 4.143664 5.889298 5.428896 19 H 3.005894 1.103526 3.749142 5.675939 5.531185 20 H 4.164518 2.964734 1.099878 4.192372 5.926448 21 H 4.217125 3.517481 1.103019 3.640964 5.641747 22 H 4.469394 4.245822 1.099240 2.896255 5.438579 23 H 4.153648 5.907082 4.198147 1.099354 2.921969 24 H 4.448177 5.415171 2.895421 1.099286 4.219010 25 H 4.260088 5.640245 3.621057 1.102075 3.576667 26 H 2.834560 5.393170 5.903637 4.176262 1.101463 27 H 3.494504 5.921093 5.424020 2.882205 1.099417 28 H 3.096600 5.584369 5.685260 3.682751 1.103132 29 H 2.157694 2.884382 5.421166 5.909573 4.167516 30 H 2.163514 4.177291 5.930537 5.413471 2.861066 31 H 2.128024 3.433567 5.515546 5.588824 3.651531 32 S 4.829154 4.308077 6.232450 7.385697 6.614638 16 17 18 19 20 16 C 0.000000 17 H 4.204608 0.000000 18 H 2.978512 1.778466 0.000000 19 H 3.321004 1.785114 1.784373 0.000000 20 H 5.419916 2.261968 3.778038 3.609603 0.000000 21 H 5.528307 3.165064 4.566604 3.727490 1.779277 22 H 5.929704 3.845635 5.093492 4.833804 1.780915 23 H 5.417009 6.200775 6.472503 6.451664 5.096181 24 H 5.912302 5.407591 6.146467 5.990035 3.801254 25 H 5.585988 5.882249 6.441881 5.937432 4.694269 26 H 2.969078 6.227791 5.429697 5.800723 6.492814 27 H 4.238421 6.560794 6.226031 6.371204 6.209291 28 H 3.470343 6.408253 5.917480 5.740243 6.484432 29 H 1.100843 3.905441 2.349438 3.141543 5.455261 30 H 1.098204 5.196658 3.924884 4.416657 6.249540 31 H 1.103572 4.523027 3.416768 3.238670 5.832356 32 S 4.746590 4.493100 3.409438 5.190398 5.705494 21 22 23 24 25 21 H 0.000000 22 H 1.782420 0.000000 23 H 4.714820 3.824994 0.000000 24 H 3.415179 2.232497 1.779187 0.000000 25 H 3.721638 3.361075 1.782252 1.782693 0.000000 26 H 6.427988 6.197153 3.799457 5.100148 4.643581 27 H 5.923562 5.438183 2.244932 3.838627 3.294702 28 H 5.931933 5.981896 3.486045 4.763053 3.717615 29 H 5.847294 6.247856 6.190608 6.519234 6.414601 30 H 6.366367 6.576011 5.436036 6.230585 5.856880 31 H 5.668841 6.354804 5.919321 6.385377 5.800085 32 S 7.067439 6.784776 7.577193 7.495290 8.278491 26 27 28 29 30 26 H 0.000000 27 H 1.780941 0.000000 28 H 1.780969 1.782543 0.000000 29 H 3.824661 5.140664 4.541397 0.000000 30 H 2.291804 3.870516 3.151340 1.781394 0.000000 31 H 3.560773 4.738844 3.585861 1.786485 1.783379 32 S 6.187645 7.152770 7.453993 3.909245 5.034924 31 32 31 H 0.000000 32 S 5.656421 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.449348 0.010373 -0.541051 2 16 0 0.973331 -1.793295 -0.374577 3 16 0 3.044450 -1.575974 -0.449877 4 16 0 3.067422 1.573987 -0.371551 5 16 0 0.989264 1.790093 -0.359057 6 8 0 -1.036981 0.010544 -2.133637 7 6 0 -1.130455 0.550290 1.694749 8 6 0 -1.972489 1.212841 0.713352 9 6 0 -2.697194 0.182241 0.012539 10 6 0 -2.234368 -1.096975 0.478642 11 6 0 -1.295767 -0.848632 1.553701 12 6 0 -0.255630 1.220883 2.716239 13 6 0 -2.186164 2.694508 0.598934 14 6 0 -3.711752 0.405828 -1.068332 15 6 0 -2.693552 -2.449558 0.012318 16 6 0 -0.661107 -1.888593 2.425762 17 1 0 -0.079404 2.275383 2.466410 18 1 0 0.723954 0.722625 2.792753 19 1 0 -0.740644 1.174536 3.706381 20 1 0 -1.255110 3.246082 0.795495 21 1 0 -2.937073 3.029772 1.334044 22 1 0 -2.543094 2.971030 -0.403296 23 1 0 -3.677249 -0.396364 -1.819250 24 1 0 -3.544002 1.362140 -1.583847 25 1 0 -4.723745 0.423651 -0.632303 26 1 0 -1.863427 -3.173185 0.034179 27 1 0 -3.079944 -2.405789 -1.016033 28 1 0 -3.495634 -2.837526 0.662736 29 1 0 0.359432 -1.597159 2.718032 30 1 0 -0.609486 -2.866029 1.927760 31 1 0 -1.264932 -2.000651 3.342664 32 16 0 3.410417 -0.037801 0.835987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4265855 0.2295402 0.2077865 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2281.7228276504 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39869 LenP2D= 83057. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.47D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Lowest energy guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000063 0.000008 -0.000044 Ang= 0.01 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999968 -0.006492 -0.000935 0.004613 Ang= -0.92 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20988075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 496. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2620 602. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 496. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1489 305. Error on total polarization charges = 0.01951 SCF Done: E(RMN15L) = -2534.03298448 A.U. after 6 cycles NFock= 6 Conv=0.60D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39869 LenP2D= 83057. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000044703 0.000550143 0.001155883 2 16 -0.001048622 -0.000595409 0.000236647 3 16 0.000339298 0.000180514 -0.000032043 4 16 -0.000677099 0.001196741 -0.000524733 5 16 0.000254699 -0.000291250 -0.000329749 6 8 0.000228045 -0.000457026 -0.000180319 7 6 0.000332000 -0.000549282 -0.000537101 8 6 0.000227220 -0.000439603 -0.000431110 9 6 -0.000431993 -0.000256172 0.001020717 10 6 -0.000427515 0.000227798 0.000352520 11 6 -0.000016648 0.000440519 -0.000684927 12 6 -0.000151829 0.000131762 0.000079615 13 6 0.000087700 0.000133768 -0.000052851 14 6 0.000036073 0.000231709 0.000026385 15 6 0.000315504 0.000229409 -0.000408724 16 6 0.000183489 -0.000038754 0.000079971 17 1 -0.000128349 -0.000058181 -0.000010154 18 1 0.000117395 0.000125663 0.000063352 19 1 -0.000052367 0.000110045 -0.000011257 20 1 0.000111529 0.000004058 0.000049661 21 1 0.000069260 -0.000014273 -0.000081791 22 1 0.000046499 -0.000032422 -0.000037661 23 1 0.000155661 0.000091670 0.000089048 24 1 0.000055876 0.000301335 0.000077695 25 1 -0.000127325 -0.000087470 0.000020456 26 1 -0.000027618 -0.000010942 -0.000058788 27 1 0.000058705 -0.000060284 -0.000058589 28 1 -0.000012294 0.000043768 -0.000040329 29 1 0.000158020 0.000056272 -0.000029534 30 1 -0.000114091 0.000005771 0.000020582 31 1 0.000069325 0.000008921 -0.000099626 32 16 0.000414153 -0.001178795 0.000336754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196741 RMS 0.000353134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228072 RMS 0.000199607 Search for a local minimum. Step number 29 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 29 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00341 0.00025 0.00078 0.00185 0.00505 Eigenvalues --- 0.00730 0.00891 0.00940 0.01763 0.01995 Eigenvalues --- 0.02203 0.02923 0.03490 0.03842 0.04020 Eigenvalues --- 0.04294 0.04553 0.04825 0.04900 0.05168 Eigenvalues --- 0.05530 0.05743 0.05774 0.05800 0.05827 Eigenvalues --- 0.05835 0.05897 0.05955 0.05981 0.06000 Eigenvalues --- 0.06053 0.07422 0.08157 0.08664 0.09027 Eigenvalues --- 0.09943 0.12270 0.14679 0.15295 0.15943 Eigenvalues --- 0.15958 0.15993 0.15998 0.16000 0.16002 Eigenvalues --- 0.16004 0.16007 0.16011 0.16025 0.16056 Eigenvalues --- 0.16070 0.16129 0.16173 0.16418 0.18378 Eigenvalues --- 0.18917 0.20507 0.21726 0.21955 0.22367 Eigenvalues --- 0.23341 0.23728 0.24098 0.31144 0.31669 Eigenvalues --- 0.32524 0.32710 0.33169 0.33544 0.33681 Eigenvalues --- 0.34888 0.36711 0.37306 0.38226 0.43045 Eigenvalues --- 0.51872 0.57471 0.57532 0.57587 0.57642 Eigenvalues --- 0.57661 0.57717 0.57777 0.57849 0.57864 Eigenvalues --- 0.57929 0.57933 0.57981 0.58055 0.58214 RFO step: Lambda=-4.00508784D-03 EMin=-3.41495715D-03 Quartic linear search produced a step of -0.00994. Iteration 1 RMS(Cart)= 0.11600166 RMS(Int)= 0.00911702 Iteration 2 RMS(Cart)= 0.01696734 RMS(Int)= 0.00264370 Iteration 3 RMS(Cart)= 0.00023663 RMS(Int)= 0.00263930 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00263930 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00263930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35251 -0.00060 0.00000 -0.04734 -0.04697 4.30553 R2 4.33820 0.00013 0.00000 -0.02722 -0.02664 4.31155 R3 3.20788 -0.00006 -0.00000 -0.00067 -0.00067 3.20722 R4 4.53307 0.00033 -0.00000 0.11918 0.11647 4.64954 R5 4.36662 -0.00005 0.00000 -0.01210 -0.01462 4.35200 R6 4.38678 -0.00037 -0.00000 -0.09249 -0.09670 4.29007 R7 4.41254 -0.00002 -0.00000 0.03010 0.02880 4.44134 R8 4.56763 0.00035 -0.00000 0.11286 0.11132 4.67895 R9 3.93791 0.00032 -0.00000 0.04981 0.04957 3.98747 R10 3.85122 0.00013 0.00000 -0.03153 -0.03194 3.81928 R11 3.94840 -0.00012 -0.00000 0.02864 0.02875 3.97715 R12 3.86062 -0.00123 -0.00000 -0.06518 -0.06569 3.79493 R13 2.74572 0.00015 0.00000 0.01299 0.01746 2.76318 R14 2.67528 0.00006 0.00000 -0.01768 -0.01423 2.66106 R15 2.83991 -0.00021 -0.00000 -0.00011 -0.00011 2.83980 R16 2.72440 0.00094 0.00000 0.02657 0.03078 2.75519 R17 2.83716 0.00006 0.00000 0.00454 0.00454 2.84170 R18 2.71743 0.00029 0.00000 0.01739 0.02393 2.74137 R19 2.83308 -0.00024 0.00000 -0.00578 -0.00578 2.82730 R20 2.73743 0.00032 0.00000 0.01317 0.01446 2.75189 R21 2.83949 -0.00039 -0.00000 -0.00024 -0.00024 2.83925 R22 2.83131 0.00003 -0.00000 0.00831 0.00831 2.83962 R23 2.07478 -0.00004 -0.00000 0.00112 0.00112 2.07590 R24 2.08187 0.00017 -0.00000 0.00337 0.00337 2.08524 R25 2.08536 0.00003 -0.00000 -0.00044 -0.00044 2.08493 R26 2.07847 0.00009 -0.00000 0.00329 0.00329 2.08176 R27 2.08440 0.00004 -0.00000 0.00097 0.00097 2.08537 R28 2.07726 -0.00002 0.00000 -0.00128 -0.00128 2.07598 R29 2.07748 0.00007 0.00000 0.00162 0.00162 2.07910 R30 2.07735 -0.00016 -0.00000 -0.00112 -0.00112 2.07623 R31 2.08262 0.00014 0.00000 0.00102 0.00102 2.08364 R32 2.08146 -0.00003 -0.00000 0.00159 0.00159 2.08305 R33 2.07760 -0.00004 -0.00000 -0.00086 -0.00086 2.07674 R34 2.08462 0.00003 -0.00000 0.00007 0.00007 2.08469 R35 2.08029 0.00017 -0.00000 0.00660 0.00660 2.08689 R36 2.07530 0.00007 -0.00000 0.00115 0.00115 2.07646 R37 2.08545 0.00003 -0.00000 -0.00000 -0.00000 2.08545 A1 1.78676 0.00044 0.00000 0.04376 0.03935 1.82611 A2 1.85637 0.00011 -0.00000 0.03046 0.02904 1.88542 A3 1.85905 -0.00012 -0.00000 0.03792 0.03838 1.89742 A4 2.45820 -0.00015 -0.00000 0.00484 -0.00064 2.45756 A5 2.26381 -0.00039 0.00000 -0.09976 -0.10265 2.16116 A6 1.64011 -0.00046 0.00000 -0.09776 -0.09531 1.54480 A7 1.44583 -0.00027 -0.00000 -0.01079 -0.00557 1.44026 A8 1.86631 -0.00002 0.00000 -0.03366 -0.03368 1.83262 A9 1.50029 -0.00029 -0.00000 -0.07623 -0.07152 1.42877 A10 1.53740 -0.00032 -0.00000 -0.00511 0.00127 1.53867 A11 2.13000 -0.00007 -0.00000 0.03819 0.04151 2.17151 A12 2.51852 -0.00023 -0.00000 -0.07340 -0.08020 2.43831 A13 2.01115 -0.00033 0.00000 -0.12698 -0.12478 1.88636 A14 2.45927 0.00001 0.00000 -0.02023 -0.02713 2.43214 A15 1.85570 -0.00003 0.00000 -0.04747 -0.04251 1.81319 A16 1.45909 -0.00012 0.00000 0.02644 0.03704 1.49613 A17 1.71642 0.00021 -0.00000 0.14151 0.14593 1.86235 A18 2.33488 0.00026 0.00000 0.13564 0.13091 2.46579 A19 1.03110 0.00021 0.00000 0.00422 0.00608 1.03718 A20 1.02705 0.00004 0.00000 -0.01879 -0.01711 1.00995 A21 1.05390 0.00017 0.00000 0.00113 0.00302 1.05692 A22 1.02821 0.00006 0.00000 -0.01256 -0.01072 1.01749 A23 1.02459 0.00018 0.00000 0.00467 0.00635 1.03094 A24 2.12896 -0.00035 -0.00000 -0.01019 -0.00960 2.11936 A25 1.80739 -0.00001 0.00000 -0.00540 -0.00694 1.80045 A26 1.81837 0.00018 0.00000 -0.01284 -0.01327 1.80511 A27 2.14436 -0.00052 -0.00000 -0.03257 -0.03083 2.11353 A28 2.17570 0.00014 -0.00000 0.04828 0.04943 2.22513 A29 1.89191 0.00016 0.00000 0.00547 0.00523 1.89714 A30 2.20556 0.00010 0.00000 0.02258 0.02285 2.22840 A31 2.18540 -0.00026 -0.00000 -0.02840 -0.02851 2.15689 A32 2.17245 -0.00003 0.00000 -0.01482 -0.01217 2.16028 A33 1.86887 -0.00005 -0.00000 0.00188 0.00229 1.87115 A34 2.19441 -0.00019 -0.00000 -0.04420 -0.04480 2.14960 A35 2.21042 0.00025 0.00000 0.04308 0.04333 2.25374 A36 2.08795 -0.00024 -0.00000 -0.06190 -0.06093 2.02702 A37 1.89291 -0.00024 -0.00000 -0.01382 -0.01567 1.87724 A38 2.19448 0.00014 -0.00000 0.00018 0.00119 2.19567 A39 2.19465 0.00010 0.00000 0.01370 0.01451 2.20916 A40 2.12349 0.00004 0.00000 0.00140 0.00361 2.12709 A41 1.87191 0.00014 0.00000 0.00619 0.00686 1.87878 A42 2.21657 -0.00003 -0.00000 0.01602 0.01763 2.23420 A43 2.19279 -0.00010 0.00000 -0.02110 -0.02352 2.16926 A44 2.21776 0.00008 0.00000 -0.01396 -0.01317 2.20460 A45 1.89548 0.00000 0.00000 0.00349 0.00358 1.89906 A46 2.18760 0.00000 0.00000 -0.00317 -0.00014 2.18746 A47 2.19868 -0.00000 -0.00000 0.00147 -0.00221 2.19647 A48 1.94695 -0.00008 -0.00000 0.00625 0.00623 1.95318 A49 1.94228 -0.00002 -0.00000 0.00132 0.00128 1.94357 A50 1.91271 -0.00003 0.00000 -0.01576 -0.01577 1.89693 A51 1.88333 0.00006 -0.00000 0.00640 0.00636 1.88968 A52 1.89130 0.00005 0.00000 -0.00036 -0.00035 1.89095 A53 1.88545 0.00001 -0.00000 0.00235 0.00232 1.88777 A54 1.93994 -0.00004 0.00000 -0.01177 -0.01178 1.92816 A55 1.92417 0.00005 0.00000 -0.00295 -0.00298 1.92119 A56 1.94331 0.00009 0.00000 0.00970 0.00971 1.95302 A57 1.88047 -0.00003 -0.00000 0.00041 0.00036 1.88083 A58 1.88773 -0.00006 -0.00000 0.00063 0.00066 1.88839 A59 1.88612 -0.00002 -0.00000 0.00416 0.00414 1.89026 A60 1.94163 -0.00017 -0.00000 -0.01130 -0.01159 1.93004 A61 1.94397 -0.00017 -0.00000 -0.02206 -0.02228 1.92169 A62 1.91621 0.00022 0.00000 0.02131 0.02137 1.93757 A63 1.88565 0.00000 -0.00000 -0.01484 -0.01540 1.87025 A64 1.88690 0.00004 0.00000 0.01207 0.01206 1.89896 A65 1.88767 0.00008 0.00000 0.01603 0.01615 1.90382 A66 1.93361 0.00001 0.00000 -0.00147 -0.00147 1.93214 A67 1.94105 -0.00013 -0.00000 -0.00095 -0.00095 1.94010 A68 1.93456 0.00002 0.00000 -0.00218 -0.00219 1.93238 A69 1.88556 0.00007 0.00000 0.00856 0.00856 1.89412 A70 1.88097 -0.00003 -0.00000 -0.00338 -0.00339 1.87758 A71 1.88595 0.00006 0.00000 -0.00038 -0.00038 1.88557 A72 1.94279 -0.00002 0.00000 -0.01139 -0.01142 1.93137 A73 1.95384 -0.00003 -0.00000 -0.00545 -0.00550 1.94835 A74 1.89895 0.00006 -0.00000 0.01112 0.01114 1.91009 A75 1.88856 0.00004 0.00000 0.00111 0.00103 1.88959 A76 1.88971 -0.00004 -0.00000 -0.00135 -0.00131 1.88840 A77 1.88821 -0.00001 -0.00000 0.00648 0.00648 1.89468 A78 1.76438 0.00003 -0.00000 0.02711 0.02638 1.79076 D1 -0.18550 -0.00009 -0.00000 0.10505 0.10563 -0.07987 D2 1.76985 0.00010 -0.00000 0.09656 0.09607 1.86592 D3 -1.74612 0.00011 -0.00000 0.16517 0.16154 -1.58458 D4 -1.97327 -0.00006 0.00000 0.05398 0.05172 -1.92155 D5 -2.84961 -0.00010 -0.00000 0.12141 0.12710 -2.72252 D6 -2.76969 0.00020 -0.00000 0.21843 0.22155 -2.54814 D7 -2.18123 0.00031 -0.00000 0.23881 0.23714 -1.94410 D8 0.15036 0.00009 0.00000 -0.06610 -0.06638 0.08398 D9 -1.79758 -0.00021 0.00000 -0.10588 -0.10191 -1.89949 D10 2.00106 -0.00010 0.00000 -0.04359 -0.04406 1.95700 D11 2.62706 -0.00008 0.00000 -0.05275 -0.05654 2.57052 D12 2.86174 -0.00003 0.00000 -0.12959 -0.13895 2.72279 D13 2.16212 -0.00028 0.00000 -0.24946 -0.23781 1.92431 D14 1.68346 -0.00008 0.00000 -0.08357 -0.08501 1.59844 D15 1.28686 0.00018 -0.00001 0.11998 0.12216 1.40902 D16 -0.48848 -0.00020 -0.00001 0.09670 0.10394 -0.38454 D17 -2.44482 0.00020 -0.00001 0.25958 0.25241 -2.19240 D18 -2.78310 -0.00023 -0.00000 -0.01686 -0.01676 -2.79986 D19 2.76268 -0.00029 -0.00000 -0.03021 -0.03059 2.73209 D20 2.53386 0.00014 -0.00001 0.16521 0.16614 2.70001 D21 0.65992 -0.00011 -0.00000 0.09908 0.10055 0.76047 D22 -1.20912 0.00001 -0.00000 0.13832 0.13698 -1.07214 D23 -2.78737 -0.00031 -0.00000 -0.05671 -0.05738 -2.84475 D24 2.77542 -0.00031 -0.00000 -0.04906 -0.04914 2.72629 D25 -1.98813 0.00034 -0.00000 0.12990 0.12562 -1.86252 D26 1.71150 0.00024 -0.00000 0.15856 0.16346 1.87496 D27 -0.13841 0.00035 -0.00000 0.17957 0.17603 0.03762 D28 2.79100 0.00008 -0.00000 0.00558 0.00613 2.79713 D29 -2.79133 -0.00005 -0.00000 -0.01983 -0.01808 -2.80942 D30 -0.89655 0.00028 -0.00000 0.12926 0.13597 -0.76058 D31 -2.95066 0.00037 -0.00001 0.26292 0.25105 -2.69961 D32 0.97432 0.00034 -0.00001 0.15986 0.15677 1.13109 D33 -2.76263 0.00015 -0.00000 0.02295 0.02480 -2.73783 D34 2.79098 0.00019 -0.00000 0.02753 0.02957 2.82054 D35 0.22269 0.00035 -0.00000 0.14243 0.14124 0.36393 D36 -1.52864 -0.00003 -0.00001 0.09365 0.09474 -1.43390 D37 2.06985 0.00028 -0.00001 0.19364 0.20670 2.27655 D38 -2.76607 0.00010 -0.00000 0.00776 0.00515 -2.76092 D39 2.77238 -0.00015 -0.00000 -0.01132 -0.01465 2.75773 D40 0.82644 -0.00010 0.00000 -0.10954 -0.10823 0.71822 D41 -1.45701 -0.00013 0.00000 0.00445 0.00555 -1.45145 D42 -0.75596 -0.00021 -0.00000 0.02395 0.02332 -0.73264 D43 1.41895 0.00032 0.00000 0.04339 0.04278 1.46173 D44 0.04299 -0.00005 -0.00000 -0.00079 -0.00093 0.04205 D45 3.04458 0.00012 0.00000 0.00928 0.00942 3.05399 D46 -3.07257 -0.00011 -0.00000 0.01391 0.01391 -3.05866 D47 -0.07098 0.00006 -0.00000 0.02397 0.02425 -0.04672 D48 0.00694 -0.00006 0.00000 -0.02378 -0.02353 -0.01659 D49 -3.07997 -0.00013 0.00000 -0.05807 -0.05798 -3.13795 D50 3.12287 0.00001 0.00000 -0.03732 -0.03670 3.08617 D51 0.03596 -0.00006 0.00000 -0.07162 -0.07115 -0.03519 D52 1.23737 0.00008 0.00000 0.07258 0.07346 1.31083 D53 -0.86703 0.00007 0.00000 0.05923 0.06009 -0.80694 D54 -2.95130 0.00008 0.00000 0.06570 0.06655 -2.88474 D55 -0.29545 0.00010 0.00000 0.08261 0.08228 -0.21318 D56 -2.39986 0.00009 0.00000 0.06926 0.06891 -2.33095 D57 1.79906 0.00010 0.00000 0.07573 0.07537 1.87443 D58 2.87638 0.00003 -0.00000 0.09902 0.09852 2.97490 D59 0.77197 0.00001 -0.00000 0.08567 0.08515 0.85712 D60 -1.31229 0.00002 -0.00000 0.09214 0.09161 -1.22068 D61 -0.07684 0.00015 0.00000 0.02598 0.02584 -0.05099 D62 3.11395 0.00026 0.00000 0.02442 0.02477 3.13872 D63 -3.07677 0.00002 -0.00000 0.02490 0.02416 -3.05261 D64 0.11402 0.00014 0.00000 0.02334 0.02309 0.13711 D65 -1.01721 -0.00003 -0.00000 0.01750 0.01728 -0.99994 D66 -3.10123 -0.00000 -0.00000 0.02645 0.02619 -3.07503 D67 1.08870 -0.00007 -0.00000 0.01687 0.01661 1.10531 D68 0.67025 -0.00001 -0.00001 0.04199 0.04192 0.71218 D69 -1.41376 0.00001 -0.00001 0.05094 0.05084 -1.36292 D70 2.77616 -0.00005 -0.00001 0.04135 0.04125 2.81742 D71 -2.63837 0.00016 -0.00000 0.04872 0.04907 -2.58931 D72 1.56080 0.00018 -0.00000 0.05767 0.05798 1.61878 D73 -0.53246 0.00012 -0.00000 0.04809 0.04840 -0.48407 D74 0.08112 -0.00019 -0.00000 -0.04023 -0.03984 0.04128 D75 -3.12435 -0.00008 -0.00000 -0.02255 -0.02161 3.13722 D76 -3.10967 -0.00029 -0.00000 -0.03915 -0.03924 3.13427 D77 -0.03196 -0.00019 -0.00000 -0.02147 -0.02101 -0.05298 D78 1.01642 -0.00006 -0.00001 0.02627 0.02609 1.04250 D79 -1.08847 0.00017 -0.00001 0.06797 0.06745 -1.02102 D80 3.10434 0.00003 -0.00001 0.04803 0.04773 -3.13111 D81 2.54588 -0.00018 -0.00001 0.01144 0.01143 2.55731 D82 0.44099 0.00005 -0.00001 0.05313 0.05279 0.49378 D83 -1.64938 -0.00008 -0.00001 0.03320 0.03307 -1.61631 D84 -0.53821 -0.00004 -0.00001 0.01045 0.01107 -0.52714 D85 -2.64309 0.00019 -0.00001 0.05215 0.05243 -2.59066 D86 1.54972 0.00006 -0.00001 0.03221 0.03271 1.58243 D87 -0.05434 0.00014 0.00000 0.03893 0.03887 -0.01547 D88 3.03213 0.00020 -0.00000 0.07332 0.07363 3.10576 D89 -3.13316 0.00003 0.00000 0.01985 0.01963 -3.11353 D90 -0.04669 0.00010 -0.00000 0.05424 0.05439 0.00770 D91 0.98151 0.00012 0.00001 0.02390 0.02342 1.00493 D92 -1.11586 0.00010 0.00001 0.01471 0.01424 -1.10162 D93 3.06883 0.00010 0.00001 0.01728 0.01681 3.08564 D94 2.55019 -0.00011 0.00001 -0.03089 -0.03082 2.51937 D95 0.45283 -0.00013 0.00001 -0.04008 -0.04001 0.41282 D96 -1.64567 -0.00013 0.00001 -0.03751 -0.03744 -1.68310 D97 -0.66648 0.00002 0.00001 -0.00882 -0.00840 -0.67488 D98 -2.76385 0.00000 0.00001 -0.01801 -0.01759 -2.78144 D99 1.42084 0.00000 0.00001 -0.01544 -0.01501 1.40583 D100 0.99023 0.00004 0.00001 -0.03320 -0.03223 0.95800 D101 -1.12601 0.00003 0.00001 -0.02273 -0.02182 -1.14783 D102 3.07124 0.00002 0.00001 -0.03471 -0.03379 3.03746 D103 -0.64658 -0.00004 0.00001 -0.03763 -0.03794 -0.68452 D104 -2.76282 -0.00005 0.00001 -0.02716 -0.02752 -2.79034 D105 1.43443 -0.00006 0.00001 -0.03914 -0.03949 1.39494 D106 2.55907 -0.00012 0.00001 -0.07782 -0.07836 2.48071 D107 0.44283 -0.00013 0.00001 -0.06736 -0.06795 0.37488 D108 -1.64310 -0.00014 0.00001 -0.07933 -0.07992 -1.72302 Item Value Threshold Converged? Maximum Force 0.001228 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.750210 0.001800 NO RMS Displacement 0.127264 0.001200 NO Predicted change in Energy=-3.320392D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.136856 -2.286327 10.908917 2 16 0 1.181943 -0.042417 11.301215 3 16 0 2.972487 1.064394 11.155064 4 16 0 4.775111 -1.340002 10.228704 5 16 0 3.254556 -2.795103 10.229146 6 8 0 0.952199 -3.076492 12.399547 7 6 0 0.656768 -2.661484 8.525120 8 6 0 0.356371 -3.814400 9.372833 9 6 0 -0.723142 -3.420442 10.270139 10 6 0 -1.019485 -2.024092 10.011629 11 6 0 -0.160983 -1.585337 8.920259 12 6 0 1.622576 -2.593227 7.375843 13 6 0 0.966124 -5.172525 9.160708 14 6 0 -1.356221 -4.288190 11.311613 15 6 0 -2.054773 -1.159954 10.674085 16 6 0 -0.161957 -0.219173 8.294488 17 1 0 2.278959 -3.473317 7.339214 18 1 0 2.255879 -1.691602 7.436111 19 1 0 1.049092 -2.548354 6.434374 20 1 0 2.032518 -5.079763 8.900385 21 1 0 0.459810 -5.689094 8.327292 22 1 0 0.885347 -5.802477 10.057077 23 1 0 -1.660177 -3.688281 12.182350 24 1 0 -0.635284 -5.036230 11.669121 25 1 0 -2.242988 -4.805598 10.909503 26 1 0 -1.687408 -0.126493 10.783959 27 1 0 -2.315328 -1.545598 11.669629 28 1 0 -2.977057 -1.123218 10.069911 29 1 0 0.866470 0.094915 8.042996 30 1 0 -0.597466 0.533662 8.966028 31 1 0 -0.752789 -0.242412 7.362691 32 16 0 3.856403 0.294173 9.508793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.278390 0.000000 3 S 3.828505 2.110080 0.000000 4 S 3.820355 3.967980 3.144633 0.000000 5 S 2.281577 3.608647 3.979020 2.104615 0.000000 6 O 1.697186 3.234923 4.772551 4.726798 3.176581 7 C 2.460429 3.852535 5.114814 4.648575 3.109672 8 C 2.302980 4.316026 5.815757 5.136187 3.189313 9 C 2.270209 4.012919 5.878309 5.878838 4.026762 10 C 2.350256 3.230535 5.175136 5.838874 4.348471 11 C 2.475991 3.138949 4.672693 5.112459 3.852613 12 C 3.579486 4.702056 5.429821 4.432591 3.293243 13 C 3.378687 5.562945 6.848511 5.507924 3.468518 14 C 3.222586 4.946612 6.885664 6.888957 4.965915 15 C 3.392692 3.481165 5.518369 6.846757 5.573208 16 C 3.577049 3.298139 4.433416 5.419602 4.695836 17 H 3.931427 5.354622 5.969297 4.373895 3.124655 18 H 3.696794 4.337301 4.683978 3.777396 3.164824 19 H 4.483067 5.475720 6.247904 5.453463 4.396049 20 H 3.555235 5.644672 6.611943 4.824112 2.911813 21 H 4.324581 6.422667 7.740764 6.414965 4.450038 22 H 3.626597 5.900351 7.260554 5.922280 3.832370 23 H 3.377944 4.705993 6.716011 7.123488 5.363522 24 H 3.358625 5.326897 7.106185 6.708895 4.714555 25 H 4.215457 5.879752 7.856099 7.856689 5.893044 26 H 3.557662 2.916812 4.823956 6.598868 5.643784 27 H 3.611778 3.824420 5.919276 7.238291 5.887262 28 H 4.356723 4.470070 6.431196 7.756824 6.453957 29 H 3.735896 3.276336 3.880742 4.702529 4.339862 30 H 3.838623 2.991866 4.221151 5.828340 5.245399 31 H 4.508221 4.392625 5.474259 6.322690 5.549019 32 S 4.001906 3.237098 2.021077 2.008189 3.228739 6 7 8 9 10 6 O 0.000000 7 C 3.907774 0.000000 8 C 3.171832 1.462214 0.000000 9 C 2.731199 2.350587 1.457981 0.000000 10 C 3.270663 2.329335 2.346538 1.450668 0.000000 11 C 3.945651 1.408171 2.332638 2.346446 1.456235 12 C 5.091223 1.502758 2.661298 3.816232 3.775151 13 C 3.857930 2.608639 1.503762 2.674743 3.818290 14 C 2.824998 3.803004 2.629890 1.496144 2.632392 15 C 3.961340 3.771618 3.814833 2.654471 1.502466 16 C 5.124171 2.586192 3.789083 3.803452 2.634704 17 H 5.246402 2.167244 2.819270 4.195917 4.485731 18 H 5.315374 2.164201 3.444603 4.460400 4.179934 19 H 5.989291 2.130243 3.273725 4.314446 4.165407 20 H 4.174245 2.807416 2.152631 3.496175 4.459452 21 H 4.863270 3.040452 2.149031 3.212602 4.296224 22 H 3.594806 3.502139 2.168054 2.882140 4.231624 23 H 2.691833 4.449481 3.460601 2.146235 2.809278 24 H 2.625680 4.146511 2.783736 2.139075 3.459460 25 H 3.926736 4.323320 3.178128 2.153457 3.168582 26 H 4.275528 4.125978 4.446230 3.470434 2.154877 27 H 3.681460 4.468389 4.190550 2.829959 2.158039 28 H 4.968052 4.237609 4.340521 3.224510 2.155704 29 H 5.389314 2.806092 4.160697 4.454746 3.452902 30 H 5.217636 3.460703 4.470004 4.165505 2.795262 31 H 6.025688 3.031502 4.246175 4.307435 3.203495 32 S 5.305869 4.465555 5.398988 5.945607 5.422313 11 12 13 14 15 11 C 0.000000 12 C 2.565569 0.000000 13 C 3.767772 3.204599 0.000000 14 C 3.801656 5.218852 3.286598 0.000000 15 C 2.615970 5.143497 5.245651 3.268069 0.000000 16 C 1.502663 3.108793 5.153504 5.204442 3.182814 17 H 3.466625 1.098517 2.815791 5.445962 5.937528 18 H 2.838170 1.103463 4.093229 5.899919 5.417457 19 H 2.927680 1.103295 3.784978 5.709643 5.434775 20 H 4.125877 2.945360 1.101621 4.233694 5.934380 21 H 4.192591 3.441173 1.103530 3.763864 5.687150 22 H 4.491262 4.246388 1.098564 2.981871 5.529740 23 H 4.160673 5.922679 4.269749 1.100210 2.970355 24 H 4.437326 5.431246 2.979130 1.098693 4.246241 25 H 4.319945 5.685414 3.673053 1.102615 3.658083 26 H 2.816305 5.353131 5.927783 4.208066 1.102302 27 H 3.493110 5.919562 5.497018 2.927434 1.098963 28 H 3.076610 5.529517 5.724703 3.766428 1.103170 29 H 2.156037 2.871044 5.385641 5.902188 4.126861 30 H 2.163970 4.151470 5.919737 5.415509 2.812390 31 H 2.140023 3.341985 5.522096 5.685634 3.674557 32 S 4.474183 4.228065 6.193518 7.170750 6.197934 16 17 18 19 20 16 C 0.000000 17 H 4.178525 0.000000 18 H 2.958173 1.784497 0.000000 19 H 3.217413 1.785179 1.787130 0.000000 20 H 5.367325 2.253587 3.697786 3.668293 0.000000 21 H 5.505244 3.032370 4.472137 3.714114 1.781328 22 H 5.947845 3.841083 5.064298 4.872382 1.782204 23 H 5.421702 6.246516 6.469080 6.455912 5.132593 24 H 5.900528 5.448265 6.120762 6.035663 3.845121 25 H 5.674883 5.913539 6.480836 5.996643 4.731985 26 H 2.921139 6.228929 5.404365 5.680909 6.474610 27 H 4.217582 6.601217 6.232169 6.303391 6.250024 28 H 3.448800 6.372235 5.885880 5.608746 6.489830 29 H 1.104337 3.901629 2.343162 3.099658 5.373274 30 H 1.098815 5.193864 3.928616 4.315002 6.199328 31 H 1.103570 4.430665 3.340304 3.070166 5.789854 32 S 4.229098 4.624866 3.286486 5.041131 5.707531 21 22 23 24 25 21 H 0.000000 22 H 1.784963 0.000000 23 H 4.833122 3.932722 0.000000 24 H 3.576769 2.344811 1.769400 0.000000 25 H 3.841028 3.392180 1.791146 1.793021 0.000000 26 H 6.448897 6.274091 3.826561 5.098626 4.713645 27 H 6.003429 5.564680 2.298520 3.873894 3.348227 28 H 5.974613 6.067438 3.574370 4.832498 3.847557 29 H 5.805252 6.231862 6.150672 6.460084 6.473069 30 H 6.344171 6.598165 5.412844 6.191271 5.915449 31 H 5.662790 6.391990 5.993870 6.445140 5.968520 32 S 6.980850 6.804185 7.310301 7.297634 8.072932 26 27 28 29 30 26 H 0.000000 27 H 1.786772 0.000000 28 H 1.779472 1.781962 0.000000 29 H 3.752891 5.095841 4.512753 0.000000 30 H 2.220056 3.818879 3.102622 1.785384 0.000000 31 H 3.548523 4.763353 3.612787 1.788464 1.788045 32 S 5.704107 6.792954 7.001430 3.335860 4.493205 31 32 31 H 0.000000 32 S 5.112566 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.477921 0.007423 -0.595766 2 16 0 0.906681 -1.798663 -0.486266 3 16 0 3.003799 -1.574955 -0.419234 4 16 0 3.001753 1.569414 -0.378580 5 16 0 0.911520 1.809546 -0.430240 6 8 0 -1.114716 0.086522 -2.166968 7 6 0 -1.065825 0.691375 1.693402 8 6 0 -2.007829 1.163509 0.679603 9 6 0 -2.639912 -0.013834 0.096471 10 6 0 -2.032686 -1.182769 0.704176 11 6 0 -1.073468 -0.716773 1.695826 12 6 0 -0.243713 1.519748 2.640086 13 6 0 -2.337717 2.616493 0.476352 14 6 0 -3.677294 -0.006795 -0.981599 15 6 0 -2.344061 -2.629042 0.441985 16 6 0 -0.245444 -1.588746 2.596956 17 1 0 -0.249905 2.583358 2.365431 18 1 0 0.804429 1.175926 2.668658 19 1 0 -0.665919 1.420639 3.654571 20 1 0 -1.428503 3.233142 0.557852 21 1 0 -3.045596 2.956280 1.251742 22 1 0 -2.789770 2.800241 -0.507888 23 1 0 -3.566134 -0.887837 -1.631116 24 1 0 -3.555917 0.881475 -1.616713 25 1 0 -4.693134 -0.007261 -0.552848 26 1 0 -1.429142 -3.241202 0.499027 27 1 0 -2.793251 -2.764264 -0.551826 28 1 0 -3.052528 -3.018039 1.192812 29 1 0 0.766758 -1.166246 2.725407 30 1 0 -0.145340 -2.606671 2.195457 31 1 0 -0.722625 -1.648329 3.590242 32 16 0 3.259750 -0.010289 0.834186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4144564 0.2370317 0.2163212 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2297.2287342098 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 40030 LenP2D= 83491. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.55D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999258 0.030828 -0.013776 -0.018519 Ang= 4.41 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20813868. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 692. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2062 1408. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 692. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1914 1012. Error on total polarization charges = 0.01954 SCF Done: E(RMN15L) = -2534.03113019 A.U. after 16 cycles NFock= 16 Conv=0.95D-08 -V/T= 2.0241 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 40030 LenP2D= 83491. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.008252717 -0.008464223 -0.007341382 2 16 0.005205915 0.006738567 0.002251918 3 16 -0.005414199 0.000770260 0.005368745 4 16 0.002991080 -0.009650335 0.003702519 5 16 0.006858114 0.003324345 -0.000220436 6 8 0.001364325 0.004298341 0.001085984 7 6 -0.002976471 -0.000502454 0.002621688 8 6 -0.001032598 0.005836072 -0.001174110 9 6 0.005203639 0.003601777 -0.012787462 10 6 0.008018833 -0.000563699 0.004761709 11 6 -0.003435262 -0.000352377 0.004053854 12 6 0.000823141 -0.002479520 0.002077297 13 6 -0.001692303 0.000607760 0.001990787 14 6 -0.002057189 -0.001057466 0.001138469 15 6 -0.000259361 -0.001787252 0.000266760 16 6 0.001760147 -0.001620906 0.000510044 17 1 0.000056918 0.000541290 -0.000066759 18 1 -0.000888422 -0.000937818 0.000182397 19 1 0.000183760 0.000227626 -0.000348093 20 1 -0.000668323 -0.000407666 0.000490360 21 1 0.000271196 -0.000228379 0.000310183 22 1 -0.000605350 -0.000367697 0.000730723 23 1 -0.001231301 -0.000484234 -0.000349288 24 1 -0.000818364 -0.001783382 -0.000225401 25 1 0.000747600 0.000298141 0.000127747 26 1 -0.000546996 -0.001253027 0.000562807 27 1 -0.000436814 0.000173040 0.000467346 28 1 0.000111906 -0.000141966 -0.000246137 29 1 -0.001725692 -0.000054442 0.000335104 30 1 0.000075374 -0.000344578 -0.001055224 31 1 0.000049708 0.000142570 -0.000133853 32 16 -0.001680293 0.005921632 -0.009088298 ------------------------------------------------------------------- Cartesian Forces: Max 0.012787462 RMS 0.003338132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009576539 RMS 0.001609650 Search for a local minimum. Step number 30 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 30 29 DE= 1.85D-03 DEPred=-3.32D-03 R=-5.58D-01 Trust test=-5.58D-01 RLast= 1.00D+00 DXMaxT set to 1.20D+00 ITU= -1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00082 0.00150 0.00428 0.00556 Eigenvalues --- 0.00737 0.00896 0.00964 0.01948 0.02072 Eigenvalues --- 0.02342 0.02937 0.03809 0.03958 0.04106 Eigenvalues --- 0.04592 0.04624 0.04924 0.05316 0.05550 Eigenvalues --- 0.05746 0.05761 0.05804 0.05821 0.05836 Eigenvalues --- 0.05863 0.05883 0.06014 0.06020 0.06066 Eigenvalues --- 0.06175 0.07872 0.08458 0.08674 0.09359 Eigenvalues --- 0.10089 0.12160 0.14947 0.15746 0.15953 Eigenvalues --- 0.15958 0.15997 0.15998 0.16002 0.16002 Eigenvalues --- 0.16005 0.16011 0.16018 0.16031 0.16065 Eigenvalues --- 0.16077 0.16159 0.16218 0.16532 0.18494 Eigenvalues --- 0.19111 0.20650 0.21869 0.22064 0.22301 Eigenvalues --- 0.23339 0.23774 0.24328 0.31009 0.32395 Eigenvalues --- 0.32651 0.32978 0.33210 0.33596 0.33908 Eigenvalues --- 0.35430 0.36796 0.37925 0.38957 0.43512 Eigenvalues --- 0.51871 0.57476 0.57535 0.57596 0.57645 Eigenvalues --- 0.57673 0.57717 0.57779 0.57852 0.57870 Eigenvalues --- 0.57931 0.57939 0.57982 0.58118 0.58221 RFO step: Lambda=-8.31888049D-04 EMin= 2.78270423D-04 Quartic linear search produced a step of -0.71811. Iteration 1 RMS(Cart)= 0.05203083 RMS(Int)= 0.00234426 Iteration 2 RMS(Cart)= 0.00170267 RMS(Int)= 0.00180129 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00180129 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00180129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30553 0.00604 0.03373 0.02495 0.05836 4.36389 R2 4.31155 0.00505 0.01913 0.00847 0.02725 4.33880 R3 3.20722 -0.00120 0.00048 -0.00388 -0.00340 3.20382 R4 4.64954 -0.00304 -0.08364 0.03962 -0.04218 4.60736 R5 4.35200 0.00030 0.01050 -0.01160 0.00090 4.35290 R6 4.29007 0.00253 0.06944 -0.04886 0.02329 4.31337 R7 4.44134 -0.00162 -0.02068 -0.06280 -0.08244 4.35890 R8 4.67895 -0.00320 -0.07994 0.00727 -0.07176 4.60718 R9 3.98747 -0.00304 -0.03560 -0.02151 -0.05703 3.93045 R10 3.81928 0.00610 0.02294 0.01776 0.04101 3.86029 R11 3.97715 -0.00216 -0.02065 0.00050 -0.02013 3.95702 R12 3.79493 0.00958 0.04717 0.00284 0.05037 3.84529 R13 2.76318 -0.00388 -0.01254 0.00027 -0.01551 2.74768 R14 2.66106 -0.00006 0.01022 -0.00618 0.00150 2.66256 R15 2.83980 -0.00142 0.00008 -0.00548 -0.00540 2.83440 R16 2.75519 -0.00727 -0.02211 0.00067 -0.02450 2.73069 R17 2.84170 -0.00123 -0.00326 -0.00088 -0.00413 2.83756 R18 2.74137 -0.00479 -0.01719 0.00666 -0.01473 2.72664 R19 2.82730 0.00366 0.00415 0.00365 0.00780 2.83510 R20 2.75189 -0.00211 -0.01038 0.00689 -0.00428 2.74761 R21 2.83925 -0.00049 0.00017 -0.00092 -0.00075 2.83850 R22 2.83962 -0.00156 -0.00597 -0.00003 -0.00600 2.83362 R23 2.07590 -0.00039 -0.00080 -0.00109 -0.00189 2.07401 R24 2.08524 -0.00127 -0.00242 -0.00184 -0.00426 2.08098 R25 2.08493 0.00021 0.00031 0.00059 0.00090 2.08583 R26 2.08176 -0.00080 -0.00237 0.00073 -0.00163 2.08013 R27 2.08537 -0.00025 -0.00069 -0.00003 -0.00072 2.08465 R28 2.07598 0.00086 0.00092 0.00050 0.00142 2.07740 R29 2.07910 -0.00020 -0.00116 -0.00028 -0.00144 2.07765 R30 2.07623 0.00060 0.00080 -0.00103 -0.00023 2.07600 R31 2.08364 -0.00079 -0.00073 0.00027 -0.00046 2.08318 R32 2.08305 -0.00130 -0.00114 0.00003 -0.00111 2.08194 R33 2.07674 0.00046 0.00062 -0.00135 -0.00073 2.07601 R34 2.08469 0.00004 -0.00005 0.00022 0.00017 2.08486 R35 2.08689 -0.00170 -0.00474 0.00142 -0.00332 2.08357 R36 2.07646 -0.00091 -0.00083 -0.00189 -0.00272 2.07374 R37 2.08545 0.00008 0.00000 0.00047 0.00047 2.08592 A1 1.82611 -0.00245 -0.02826 0.00153 -0.02389 1.80222 A2 1.88542 -0.00208 -0.02086 -0.01870 -0.03859 1.84683 A3 1.89742 0.00158 -0.02756 0.03476 0.00696 1.90438 A4 2.45756 0.00091 0.00046 0.00724 0.01161 2.46917 A5 2.16116 0.00162 0.07371 -0.05457 0.02104 2.18220 A6 1.54480 0.00237 0.06844 -0.05308 0.01393 1.55873 A7 1.44026 0.00154 0.00400 0.00541 0.00586 1.44612 A8 1.83262 0.00007 0.02419 -0.00021 0.02324 1.85586 A9 1.42877 0.00145 0.05136 -0.02660 0.02122 1.44999 A10 1.53867 0.00241 -0.00091 0.02463 0.01923 1.55790 A11 2.17151 0.00064 -0.02981 0.04204 0.01021 2.18171 A12 2.43831 0.00114 0.05760 -0.02701 0.03535 2.47367 A13 1.88636 0.00126 0.08961 -0.06325 0.02483 1.91119 A14 2.43214 0.00075 0.01948 -0.00296 0.02042 2.45256 A15 1.81319 0.00137 0.03052 -0.00396 0.02311 1.83631 A16 1.49613 0.00239 -0.02660 0.03683 0.00362 1.49975 A17 1.86235 -0.00019 -0.10479 0.07134 -0.03701 1.82534 A18 2.46579 -0.00006 -0.09401 0.06846 -0.02302 2.44277 A19 1.03718 -0.00209 -0.00437 -0.00050 -0.00632 1.03086 A20 1.00995 -0.00029 0.01228 0.00286 0.01412 1.02407 A21 1.05692 -0.00143 -0.00217 0.01201 0.00827 1.06519 A22 1.01749 -0.00062 0.00770 -0.00004 0.00624 1.02373 A23 1.03094 -0.00163 -0.00456 0.00491 -0.00109 1.02985 A24 2.11936 0.00200 0.00689 -0.00653 -0.00071 2.11865 A25 1.80045 -0.00022 0.00498 -0.00031 0.00508 1.80553 A26 1.80511 -0.00017 0.00953 -0.00037 0.00962 1.81472 A27 2.11353 0.00177 0.02214 -0.00172 0.01914 2.13267 A28 2.22513 -0.00150 -0.03550 0.02489 -0.01133 2.21380 A29 1.89714 -0.00052 -0.00375 0.00225 -0.00145 1.89569 A30 2.22840 -0.00057 -0.01641 -0.00035 -0.01709 2.21132 A31 2.15689 0.00109 0.02047 -0.00182 0.01892 2.17581 A32 2.16028 -0.00047 0.00874 -0.00802 -0.00096 2.15932 A33 1.87115 0.00018 -0.00164 -0.00113 -0.00321 1.86794 A34 2.14960 0.00130 0.03217 -0.00357 0.02891 2.17852 A35 2.25374 -0.00156 -0.03111 0.00541 -0.02560 2.22815 A36 2.02702 0.00161 0.04375 0.00255 0.04568 2.07270 A37 1.87724 0.00222 0.01125 0.00087 0.01304 1.89028 A38 2.19567 -0.00074 -0.00085 -0.00564 -0.00748 2.18820 A39 2.20916 -0.00145 -0.01042 0.00491 -0.00544 2.20372 A40 2.12709 -0.00043 -0.00259 0.01746 0.01363 2.14072 A41 1.87878 -0.00090 -0.00493 -0.00528 -0.01128 1.86749 A42 2.23420 0.00000 -0.01266 -0.00288 -0.01735 2.21685 A43 2.16926 0.00083 0.01689 0.00602 0.02397 2.19323 A44 2.20460 -0.00085 0.00945 0.00258 0.01155 2.21615 A45 1.89906 -0.00107 -0.00257 0.00203 -0.00072 1.89834 A46 2.18746 0.00020 0.00010 0.00194 -0.00039 2.18707 A47 2.19647 0.00086 0.00158 -0.00373 0.00079 2.19726 A48 1.95318 0.00045 -0.00447 0.00426 -0.00021 1.95296 A49 1.94357 -0.00071 -0.00092 -0.00348 -0.00438 1.93919 A50 1.89693 0.00057 0.01133 -0.00235 0.00898 1.90591 A51 1.88968 -0.00003 -0.00457 0.00130 -0.00325 1.88644 A52 1.89095 -0.00022 0.00025 -0.00043 -0.00020 1.89075 A53 1.88777 -0.00008 -0.00166 0.00069 -0.00095 1.88682 A54 1.92816 0.00058 0.00846 -0.00277 0.00568 1.93383 A55 1.92119 0.00059 0.00214 0.00566 0.00780 1.92899 A56 1.95302 -0.00081 -0.00697 -0.00020 -0.00716 1.94585 A57 1.88083 -0.00026 -0.00026 -0.00002 -0.00029 1.88054 A58 1.88839 0.00005 -0.00047 -0.00143 -0.00191 1.88647 A59 1.89026 -0.00015 -0.00298 -0.00132 -0.00427 1.88599 A60 1.93004 0.00103 0.00832 0.00447 0.01281 1.94285 A61 1.92169 0.00166 0.01600 0.00028 0.01627 1.93796 A62 1.93757 -0.00104 -0.01534 -0.00373 -0.01907 1.91850 A63 1.87025 -0.00017 0.01106 0.00136 0.01242 1.88267 A64 1.89896 -0.00053 -0.00866 -0.00111 -0.00974 1.88922 A65 1.90382 -0.00096 -0.01160 -0.00117 -0.01279 1.89102 A66 1.93214 0.00054 0.00106 0.00282 0.00388 1.93602 A67 1.94010 0.00062 0.00068 -0.00048 0.00021 1.94031 A68 1.93238 -0.00060 0.00157 -0.00222 -0.00064 1.93173 A69 1.89412 -0.00062 -0.00615 -0.00061 -0.00676 1.88736 A70 1.87758 0.00012 0.00243 -0.00244 -0.00001 1.87757 A71 1.88557 -0.00007 0.00027 0.00290 0.00318 1.88875 A72 1.93137 0.00054 0.00820 0.00282 0.01103 1.94240 A73 1.94835 0.00059 0.00395 -0.00260 0.00136 1.94970 A74 1.91009 -0.00003 -0.00800 0.00178 -0.00623 1.90386 A75 1.88959 -0.00043 -0.00074 -0.00042 -0.00113 1.88846 A76 1.88840 -0.00029 0.00094 -0.00320 -0.00227 1.88613 A77 1.89468 -0.00042 -0.00465 0.00154 -0.00312 1.89157 A78 1.79076 -0.00189 -0.01894 -0.00819 -0.02638 1.76437 D1 -0.07987 0.00122 -0.07586 0.02236 -0.05408 -0.13395 D2 1.86592 -0.00066 -0.06899 0.01518 -0.05325 1.81267 D3 -1.58458 0.00006 -0.11600 0.04235 -0.07077 -1.65535 D4 -1.92155 -0.00014 -0.03714 -0.02592 -0.06146 -1.98301 D5 -2.72252 0.00156 -0.09127 0.02620 -0.06851 -2.79103 D6 -2.54814 -0.00022 -0.15910 0.07137 -0.09030 -2.63844 D7 -1.94410 -0.00058 -0.17029 0.08666 -0.08232 -2.02642 D8 0.08398 -0.00123 0.04767 -0.03281 0.01526 0.09923 D9 -1.89949 0.00205 0.07318 -0.01259 0.05876 -1.84073 D10 1.95700 0.00091 0.03164 -0.00300 0.02850 1.98550 D11 2.57052 -0.00002 0.04060 -0.01508 0.02808 2.59860 D12 2.72279 -0.00122 0.09978 -0.07264 0.03371 2.75650 D13 1.92431 0.00021 0.17077 -0.13492 0.02816 1.95247 D14 1.59844 -0.00003 0.06105 -0.04186 0.01949 1.61793 D15 1.40902 -0.00007 -0.08772 0.08544 -0.00384 1.40517 D16 -0.38454 0.00217 -0.07464 0.09462 0.01504 -0.36949 D17 -2.19240 0.00027 -0.18126 0.12630 -0.05067 -2.24308 D18 -2.79986 0.00091 0.01203 0.00497 0.01690 -2.78296 D19 2.73209 0.00166 0.02197 -0.00686 0.01606 2.74815 D20 2.70001 0.00165 -0.11931 0.12677 0.00688 2.70688 D21 0.76047 0.00212 -0.07221 0.08900 0.01584 0.77631 D22 -1.07214 0.00141 -0.09837 0.08325 -0.01443 -1.08657 D23 -2.84475 0.00254 0.04120 -0.00298 0.03912 -2.80563 D24 2.72629 0.00218 0.03529 -0.00441 0.03103 2.75732 D25 -1.86252 -0.00065 -0.09021 0.07213 -0.01531 -1.87783 D26 1.87496 0.00050 -0.11738 0.09616 -0.02468 1.85028 D27 0.03762 -0.00130 -0.12641 0.06641 -0.05691 -0.01929 D28 2.79713 -0.00051 -0.00440 -0.00400 -0.00864 2.78849 D29 -2.80942 0.00073 0.01299 -0.00995 0.00213 -2.80728 D30 -0.76058 -0.00142 -0.09764 0.06507 -0.03712 -0.79769 D31 -2.69961 -0.00095 -0.18029 0.14072 -0.03186 -2.73147 D32 1.13109 -0.00288 -0.11258 0.03434 -0.07576 1.05533 D33 -2.73783 -0.00179 -0.01781 -0.01331 -0.03203 -2.76986 D34 2.82054 -0.00151 -0.02123 -0.00548 -0.02777 2.79277 D35 0.36393 -0.00053 -0.10142 0.08271 -0.01785 0.34608 D36 -1.43390 0.00165 -0.06803 0.07570 0.00697 -1.42694 D37 2.27655 -0.00197 -0.14844 0.08004 -0.07816 2.19839 D38 -2.76092 -0.00022 -0.00370 -0.00104 -0.00294 -2.76386 D39 2.75773 0.00158 0.01052 -0.00534 0.00743 2.76517 D40 0.71822 0.00054 0.07772 -0.00282 0.07434 0.79255 D41 -1.45145 0.00035 -0.00399 -0.01624 -0.02080 -1.47225 D42 -0.73264 0.00019 -0.01675 0.02036 0.00394 -0.72869 D43 1.46173 -0.00042 -0.03072 0.00283 -0.02769 1.43404 D44 0.04205 0.00068 0.00067 0.01543 0.01599 0.05805 D45 3.05399 -0.00006 -0.00676 0.02119 0.01422 3.06821 D46 -3.05866 0.00050 -0.00999 0.01326 0.00332 -3.05534 D47 -0.04672 -0.00023 -0.01742 0.01901 0.00155 -0.04517 D48 -0.01659 0.00053 0.01689 -0.00163 0.01526 -0.00133 D49 -3.13795 0.00060 0.04164 -0.01392 0.02797 -3.10998 D50 3.08617 0.00065 0.02635 0.00048 0.02660 3.11277 D51 -0.03519 0.00072 0.05109 -0.01181 0.03931 0.00412 D52 1.31083 0.00011 -0.05275 -0.05106 -0.10428 1.20655 D53 -0.80694 0.00033 -0.04315 -0.05326 -0.09688 -0.90382 D54 -2.88474 0.00049 -0.04779 -0.05051 -0.09875 -2.98349 D55 -0.21318 -0.00030 -0.05908 -0.04546 -0.10445 -0.31762 D56 -2.33095 -0.00008 -0.04949 -0.04766 -0.09704 -2.42799 D57 1.87443 0.00009 -0.05413 -0.04491 -0.09891 1.77552 D58 2.97490 -0.00045 -0.07075 -0.04803 -0.11843 2.85647 D59 0.85712 -0.00024 -0.06115 -0.05023 -0.11102 0.74610 D60 -1.22068 -0.00007 -0.06579 -0.04747 -0.11289 -1.33357 D61 -0.05099 -0.00168 -0.01856 -0.02313 -0.04173 -0.09273 D62 3.13872 -0.00213 -0.01779 -0.02637 -0.04429 3.09444 D63 -3.05261 -0.00118 -0.01735 -0.02839 -0.04539 -3.09800 D64 0.13711 -0.00164 -0.01658 -0.03163 -0.04794 0.08917 D65 -0.99994 0.00075 -0.01241 0.01318 0.00101 -0.99892 D66 -3.07503 0.00034 -0.01881 0.01138 -0.00720 -3.08223 D67 1.10531 0.00067 -0.01193 0.00932 -0.00235 1.10296 D68 0.71218 0.00042 -0.03011 0.03185 0.00176 0.71394 D69 -1.36292 0.00002 -0.03651 0.03005 -0.00645 -1.36937 D70 2.81742 0.00034 -0.02962 0.02799 -0.00160 2.81582 D71 -2.58931 -0.00027 -0.03523 0.03819 0.00269 -2.58661 D72 1.61878 -0.00068 -0.04164 0.03639 -0.00552 1.61326 D73 -0.48407 -0.00035 -0.03475 0.03434 -0.00067 -0.48473 D74 0.04128 0.00196 0.02861 0.02219 0.05059 0.09187 D75 3.13722 0.00024 0.01552 -0.02911 -0.01298 3.12425 D76 3.13427 0.00245 0.02818 0.02509 0.05311 -3.09581 D77 -0.05298 0.00073 0.01509 -0.02621 -0.01046 -0.06343 D78 1.04250 0.00011 -0.01873 0.00347 -0.01500 1.02750 D79 -1.02102 -0.00135 -0.04844 -0.00115 -0.04932 -1.07034 D80 -3.13111 -0.00057 -0.03428 0.00258 -0.03146 3.12061 D81 2.55731 0.00127 -0.00821 0.01642 0.00814 2.56545 D82 0.49378 -0.00019 -0.03791 0.01181 -0.02618 0.46760 D83 -1.61631 0.00059 -0.02375 0.01553 -0.00832 -1.62463 D84 -0.52714 0.00063 -0.00795 0.01277 0.00466 -0.52248 D85 -2.59066 -0.00083 -0.03765 0.00815 -0.02966 -2.62033 D86 1.58243 -0.00005 -0.02349 0.01188 -0.01180 1.57063 D87 -0.01547 -0.00150 -0.02791 -0.01285 -0.04051 -0.05598 D88 3.10576 -0.00158 -0.05287 -0.00040 -0.05333 3.05243 D89 -3.11353 0.00016 -0.01410 0.03634 0.02329 -3.09024 D90 0.00770 0.00008 -0.03906 0.04879 0.01047 0.01817 D91 1.00493 -0.00108 -0.01682 -0.04091 -0.05716 0.94777 D92 -1.10162 -0.00107 -0.01022 -0.04171 -0.05137 -1.15299 D93 3.08564 -0.00098 -0.01207 -0.04358 -0.05508 3.03056 D94 2.51937 0.00128 0.02213 -0.02960 -0.00755 2.51182 D95 0.41282 0.00130 0.02873 -0.03040 -0.00176 0.41106 D96 -1.68310 0.00138 0.02688 -0.03227 -0.00547 -1.68858 D97 -0.67488 -0.00074 0.00603 -0.08910 -0.08355 -0.75843 D98 -2.78144 -0.00073 0.01263 -0.08990 -0.07775 -2.85919 D99 1.40583 -0.00064 0.01078 -0.09176 -0.08147 1.32436 D100 0.95800 -0.00053 0.02315 -0.05611 -0.03368 0.92432 D101 -1.14783 -0.00075 0.01567 -0.05576 -0.04080 -1.18862 D102 3.03746 -0.00058 0.02426 -0.05720 -0.03365 3.00380 D103 -0.68452 0.00015 0.02724 -0.07967 -0.05222 -0.73673 D104 -2.79034 -0.00007 0.01976 -0.07932 -0.05934 -2.84968 D105 1.39494 0.00010 0.02836 -0.08077 -0.05219 1.34275 D106 2.48071 0.00026 0.05627 -0.09410 -0.03734 2.44337 D107 0.37488 0.00004 0.04879 -0.09376 -0.04446 0.33042 D108 -1.72302 0.00022 0.05739 -0.09520 -0.03732 -1.76034 Item Value Threshold Converged? Maximum Force 0.009577 0.000450 NO RMS Force 0.001610 0.000300 NO Maximum Displacement 0.242909 0.001800 NO RMS Displacement 0.052065 0.001200 NO Predicted change in Energy=-1.046501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.149329 -2.253778 10.871042 2 16 0 1.230937 0.023194 11.247169 3 16 0 3.030512 1.065018 11.201052 4 16 0 4.828585 -1.334502 10.240835 5 16 0 3.291601 -2.756374 10.215558 6 8 0 0.937329 -2.966479 12.394674 7 6 0 0.649953 -2.656983 8.518930 8 6 0 0.356104 -3.803828 9.363050 9 6 0 -0.716076 -3.413056 10.249506 10 6 0 -0.988920 -2.011717 10.040468 11 6 0 -0.159143 -1.578429 8.927918 12 6 0 1.617260 -2.611454 7.373530 13 6 0 0.947259 -5.172724 9.185889 14 6 0 -1.379798 -4.305846 11.256089 15 6 0 -2.036009 -1.182049 10.727104 16 6 0 -0.186950 -0.223620 8.285903 17 1 0 2.334330 -3.441522 7.410138 18 1 0 2.185824 -1.668377 7.371882 19 1 0 1.058639 -2.676896 6.423808 20 1 0 2.016332 -5.106981 8.932062 21 1 0 0.439681 -5.710183 8.367085 22 1 0 0.850033 -5.774818 10.100506 23 1 0 -1.694421 -3.741007 12.145331 24 1 0 -0.699101 -5.102448 11.586147 25 1 0 -2.272829 -4.774707 10.811241 26 1 0 -1.672410 -0.157227 10.904052 27 1 0 -2.315157 -1.617967 11.696085 28 1 0 -2.945251 -1.110446 10.106349 29 1 0 0.830139 0.123797 8.039917 30 1 0 -0.656612 0.524547 8.936981 31 1 0 -0.765489 -0.280718 7.347578 32 16 0 3.948727 0.353122 9.520865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.309271 0.000000 3 S 3.829120 2.079903 0.000000 4 S 3.844367 3.974811 3.148457 0.000000 5 S 2.295995 3.610617 3.955047 2.093963 0.000000 6 O 1.695389 3.215761 4.696714 4.737537 3.214854 7 C 2.438110 3.868356 5.168571 4.709021 3.141135 8 C 2.303455 4.354462 5.851186 5.183741 3.231265 9 C 2.282536 4.073574 5.915700 5.921464 4.061263 10 C 2.306633 3.244188 5.193177 5.860216 4.348336 11 C 2.438017 3.142681 4.725341 5.163398 3.866937 12 C 3.546757 4.700606 5.492145 4.490508 3.301749 13 C 3.376510 5.597045 6.878245 5.559636 3.520640 14 C 3.279593 5.055354 6.949823 6.957273 5.030461 15 C 3.363882 3.520797 5.562695 6.883485 5.578854 16 C 3.548256 3.292478 4.528878 5.496490 4.715795 17 H 3.846143 5.286259 5.929974 4.321306 3.042396 18 H 3.696097 4.334867 4.779905 3.914914 3.239286 19 H 4.468238 5.530370 6.380617 5.530300 4.401115 20 H 3.556980 5.682892 6.653604 4.883979 2.966315 21 H 4.326677 6.464718 7.787626 6.474566 4.502809 22 H 3.616770 5.922572 7.262854 5.963638 3.884005 23 H 3.452908 4.851147 6.805478 7.208882 5.436353 24 H 3.470301 5.487454 7.217752 6.823679 4.827865 25 H 4.250862 5.957035 7.898086 7.911414 5.949066 26 H 3.515512 2.929113 4.868220 6.639938 5.645440 27 H 3.617680 3.933156 6.001637 7.295969 5.909624 28 H 4.319438 4.475171 6.452965 7.778227 6.451304 29 H 3.710797 3.233764 3.964885 4.791476 4.368935 30 H 3.836809 3.025089 4.360391 5.936623 5.290329 31 H 4.469260 4.391456 5.574037 6.385535 5.551050 32 S 4.056542 3.236566 2.042778 2.034841 3.253210 6 7 8 9 10 6 O 0.000000 7 C 3.898688 0.000000 8 C 3.198394 1.454008 0.000000 9 C 2.744982 2.330789 1.445019 0.000000 10 C 3.188149 2.327520 2.340864 1.442876 0.000000 11 C 3.891958 1.408966 2.325343 2.328653 1.453973 12 C 5.079394 1.499899 2.640163 3.789230 3.776826 13 C 3.894087 2.619576 1.501575 2.644693 3.804084 14 C 2.908497 3.785588 2.617055 1.500270 2.625557 15 C 3.847821 3.777017 3.802181 2.635852 1.502071 16 C 5.066486 2.583789 3.777968 3.782620 2.630389 17 H 5.198354 2.163804 2.803303 4.167470 4.472915 18 H 5.335940 2.156840 3.445689 4.443608 4.161518 19 H 5.979116 2.134704 3.225318 4.281065 4.208941 20 H 4.211375 2.835517 2.154139 3.474348 4.454296 21 H 4.898677 3.064197 2.152468 3.186860 4.303459 22 H 3.627340 3.501757 2.161621 2.837749 4.188828 23 H 2.754664 4.452188 3.456832 2.158439 2.814005 24 H 2.809623 4.148260 2.782451 2.154284 3.467814 25 H 4.010245 4.275757 3.154545 2.143156 3.142710 26 H 4.113951 4.163047 4.448287 3.455926 2.156866 27 H 3.589592 4.468304 4.166134 2.805707 2.157548 28 H 4.873984 4.223407 4.325014 3.208072 2.154962 29 H 5.340900 2.827483 4.171526 4.447741 3.445519 30 H 5.165613 3.464681 4.465642 4.151021 2.785812 31 H 5.965407 3.003694 4.210986 4.270266 3.209039 32 S 5.324195 4.576737 5.496552 6.039487 5.499346 11 12 13 14 15 11 C 0.000000 12 C 2.576600 0.000000 13 C 3.769566 3.208372 0.000000 14 C 3.788032 5.189180 3.233017 0.000000 15 C 2.629985 5.161011 5.215431 3.235514 0.000000 16 C 1.499488 3.128794 5.156553 5.187434 3.208905 17 H 3.462972 1.097517 2.841535 5.416008 5.933578 18 H 2.815707 1.101210 4.135833 5.895504 5.414601 19 H 2.993357 1.103772 3.724334 5.652468 5.507248 20 H 4.145284 2.969164 1.100757 4.192448 5.920197 21 H 4.212424 3.460631 1.103149 3.691749 5.674745 22 H 4.472480 4.246399 1.099314 2.909536 5.460347 23 H 4.169601 5.917196 4.217414 1.099446 2.945559 24 H 4.447072 5.414492 2.911473 1.098572 4.230225 25 H 4.269751 5.624083 3.628933 1.102372 3.601438 26 H 2.866165 5.413848 5.913540 4.173798 1.101715 27 H 3.508947 5.927512 5.438817 2.879789 1.098577 28 H 3.061064 5.526105 5.700964 3.739402 1.103261 29 H 2.159814 2.923222 5.420342 5.903332 4.140171 30 H 2.161034 4.177245 5.923956 5.406844 2.831916 31 H 2.132881 3.333240 5.499510 5.644067 3.721266 32 S 4.577889 4.339989 6.297300 7.287672 6.295144 16 17 18 19 20 16 C 0.000000 17 H 4.180755 0.000000 18 H 2.924519 1.779764 0.000000 19 H 3.322266 1.784626 1.785077 0.000000 20 H 5.396220 2.278405 3.779800 3.621302 0.000000 21 H 5.522829 3.106810 4.513939 3.655170 1.780135 22 H 5.931603 3.858171 5.108090 4.812354 1.780876 23 H 5.435041 6.224354 6.491372 6.437973 5.095161 24 H 5.912434 5.422124 6.154321 5.968476 3.797073 25 H 5.607194 5.879694 6.431024 5.894834 4.694531 26 H 3.010931 6.248839 5.444793 5.820649 6.480403 27 H 4.254740 6.581217 6.241803 6.348286 6.210864 28 H 3.421800 6.370043 5.840935 5.660920 6.478314 29 H 1.102578 3.920550 2.344363 3.241589 5.437280 30 H 1.097378 5.196796 3.916362 4.416714 6.233679 31 H 1.103821 4.427581 3.261354 3.149993 5.791539 32 S 4.354490 4.632576 3.436919 5.208204 5.821818 21 22 23 24 25 21 H 0.000000 22 H 1.782502 0.000000 23 H 4.765206 3.846029 0.000000 24 H 3.468216 2.249228 1.776758 0.000000 25 H 3.769181 3.355240 1.784065 1.784520 0.000000 26 H 6.460066 6.210131 3.792722 5.086039 4.657278 27 H 5.951269 5.462939 2.257085 3.842567 3.278680 28 H 5.969957 6.013367 3.555542 4.813634 3.791547 29 H 5.856178 6.248206 6.177746 6.498304 6.426818 30 H 6.355981 6.580712 5.437418 6.219562 5.848684 31 H 5.654283 6.354026 5.987900 6.420199 5.870688 32 S 7.099879 6.891265 7.449486 7.458615 8.165015 26 27 28 29 30 26 H 0.000000 27 H 1.781629 0.000000 28 H 1.779068 1.783776 0.000000 29 H 3.813791 5.127787 4.477396 0.000000 30 H 2.316469 3.867013 3.046062 1.782065 0.000000 31 H 3.672365 4.806165 3.612566 1.785775 1.785079 32 S 5.811269 6.917587 7.071899 3.459970 4.645369 31 32 31 H 0.000000 32 S 5.229604 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.471496 -0.006214 -0.573432 2 16 0 0.954566 -1.813697 -0.394314 3 16 0 3.020064 -1.570255 -0.415477 4 16 0 3.026871 1.578153 -0.399170 5 16 0 0.944907 1.796500 -0.448475 6 8 0 -1.062084 -0.039291 -2.162286 7 6 0 -1.120502 0.723078 1.660690 8 6 0 -2.038155 1.179196 0.629183 9 6 0 -2.662104 0.002946 0.067753 10 6 0 -2.045062 -1.161512 0.655278 11 6 0 -1.124345 -0.685809 1.675093 12 6 0 -0.321056 1.583584 2.593490 13 6 0 -2.381730 2.616255 0.361704 14 6 0 -3.724278 0.005112 -0.991771 15 6 0 -2.387511 -2.599114 0.386492 16 6 0 -0.339918 -1.545032 2.621071 17 1 0 -0.241236 2.616275 2.230556 18 1 0 0.698081 1.187165 2.723395 19 1 0 -0.811367 1.600018 3.582245 20 1 0 -1.485667 3.251820 0.430944 21 1 0 -3.112463 2.983460 1.102061 22 1 0 -2.816197 2.746788 -0.639641 23 1 0 -3.636564 -0.873055 -1.647447 24 1 0 -3.652702 0.903419 -1.620088 25 1 0 -4.722059 -0.012163 -0.523412 26 1 0 -1.483419 -3.228518 0.402065 27 1 0 -2.868535 -2.715712 -0.594270 28 1 0 -3.076211 -2.986137 1.156615 29 1 0 0.682628 -1.156856 2.760339 30 1 0 -0.267911 -2.580342 2.264440 31 1 0 -0.841190 -1.549756 3.604497 32 16 0 3.326195 0.001909 0.852406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4192922 0.2336933 0.2124615 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2289.8465186358 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39958 LenP2D= 83311. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.52D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Lowest energy guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998959 0.041090 -0.008162 -0.018031 Ang= 5.23 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999933 0.010095 0.005750 0.000062 Ang= 1.33 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 21322668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2166. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 839 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1407. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 839 146. Error on total polarization charges = 0.01952 SCF Done: E(RMN15L) = -2534.03374001 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39958 LenP2D= 83311. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000464874 0.001032940 0.001212759 2 16 -0.000211747 -0.001373893 0.000480239 3 16 0.000978326 0.000606672 -0.001057772 4 16 -0.000185782 -0.000661328 -0.000245226 5 16 0.001374343 0.000504031 0.000075326 6 8 -0.000067279 -0.000349627 -0.000113480 7 6 -0.000483802 0.000009220 -0.000398198 8 6 -0.000029905 0.000835874 -0.001554286 9 6 0.000902339 -0.001316053 -0.000523127 10 6 0.000327641 -0.001260689 0.000660550 11 6 -0.001810489 0.001305562 0.000635297 12 6 0.000238066 -0.000614947 0.000186929 13 6 -0.000274014 -0.000438126 0.000786295 14 6 -0.000745328 0.000736821 0.000168127 15 6 0.000078793 0.000808174 -0.000936812 16 6 0.000978818 0.000020032 -0.000432343 17 1 -0.000006298 -0.000318377 -0.000025508 18 1 0.000287296 0.000449713 0.000027224 19 1 0.000032690 0.000145915 0.000046949 20 1 -0.000007877 -0.000001201 0.000071437 21 1 0.000044571 0.000061536 -0.000093982 22 1 -0.000092515 0.000048911 -0.000009973 23 1 -0.000024399 0.000021130 -0.000007852 24 1 0.000142389 -0.000337873 0.000214399 25 1 0.000192715 -0.000006083 0.000071816 26 1 -0.000177623 -0.000285179 -0.000162159 27 1 -0.000188265 -0.000152330 0.000227896 28 1 0.000041255 -0.000151881 0.000018022 29 1 -0.000350824 -0.000079813 0.000222379 30 1 -0.000352081 0.000240367 0.000136663 31 1 0.000102447 0.000081264 -0.000029920 32 16 -0.000248585 0.000439237 0.000348331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001810489 RMS 0.000567407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001129892 RMS 0.000250416 Search for a local minimum. Step number 31 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 27 26 30 29 31 DE= -7.56D-04 DEPred=-1.05D-03 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 7.98D-01 DXNew= 2.0182D+00 2.3930D+00 Trust test= 7.22D-01 RLast= 7.98D-01 DXMaxT set to 2.02D+00 ITU= 1 -1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00036 0.00080 0.00116 0.00319 0.00582 Eigenvalues --- 0.00715 0.00904 0.01005 0.01828 0.01989 Eigenvalues --- 0.02412 0.02906 0.03753 0.03819 0.04004 Eigenvalues --- 0.04501 0.04732 0.04951 0.05174 0.05377 Eigenvalues --- 0.05611 0.05760 0.05775 0.05783 0.05841 Eigenvalues --- 0.05854 0.05920 0.05941 0.05964 0.06027 Eigenvalues --- 0.06065 0.07733 0.07946 0.08752 0.09300 Eigenvalues --- 0.09964 0.12594 0.13044 0.15709 0.15916 Eigenvalues --- 0.15966 0.15984 0.15996 0.16001 0.16002 Eigenvalues --- 0.16004 0.16007 0.16019 0.16022 0.16042 Eigenvalues --- 0.16073 0.16094 0.16189 0.16533 0.17939 Eigenvalues --- 0.19098 0.20361 0.20926 0.22006 0.22271 Eigenvalues --- 0.23030 0.23683 0.23821 0.30980 0.31583 Eigenvalues --- 0.32493 0.32885 0.33168 0.33525 0.33648 Eigenvalues --- 0.34638 0.36524 0.37888 0.38209 0.44083 Eigenvalues --- 0.51835 0.57471 0.57538 0.57600 0.57648 Eigenvalues --- 0.57673 0.57723 0.57781 0.57812 0.57863 Eigenvalues --- 0.57871 0.57930 0.57976 0.58041 0.58217 RFO step: Lambda=-4.02902898D-04 EMin= 3.60184608D-04 Quartic linear search produced a step of 0.01010. Iteration 1 RMS(Cart)= 0.03960464 RMS(Int)= 0.00105384 Iteration 2 RMS(Cart)= 0.00124856 RMS(Int)= 0.00010869 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00010868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36389 -0.00062 0.00011 -0.00864 -0.00860 4.35529 R2 4.33880 0.00103 0.00001 0.01370 0.01369 4.35249 R3 3.20382 0.00005 -0.00004 0.00023 0.00019 3.20401 R4 4.60736 -0.00019 0.00075 0.02102 0.02167 4.62903 R5 4.35290 0.00009 -0.00014 -0.00515 -0.00536 4.34753 R6 4.31337 0.00057 -0.00074 -0.01240 -0.01322 4.30015 R7 4.35890 0.00056 -0.00054 0.00273 0.00214 4.36104 R8 4.60718 0.00035 0.00040 0.02445 0.02479 4.63198 R9 3.93045 0.00113 -0.00008 0.01821 0.01810 3.94855 R10 3.86029 -0.00044 0.00009 -0.00461 -0.00448 3.85581 R11 3.95702 -0.00048 0.00009 -0.00731 -0.00718 3.94984 R12 3.84529 0.00032 -0.00015 -0.00149 -0.00160 3.84369 R13 2.74768 -0.00001 0.00002 -0.00294 -0.00276 2.74492 R14 2.66256 0.00079 -0.00013 0.00120 0.00118 2.66374 R15 2.83440 0.00017 -0.00006 0.00116 0.00110 2.83550 R16 2.73069 -0.00044 0.00006 0.00062 0.00077 2.73146 R17 2.83756 0.00008 0.00000 0.00015 0.00016 2.83772 R18 2.72664 -0.00012 0.00009 -0.00090 -0.00061 2.72603 R19 2.83510 0.00025 0.00002 0.00263 0.00265 2.83775 R20 2.74761 -0.00030 0.00010 0.00193 0.00207 2.74968 R21 2.83850 -0.00010 -0.00001 -0.00101 -0.00102 2.83748 R22 2.83362 0.00027 0.00002 0.00175 0.00178 2.83540 R23 2.07401 0.00024 -0.00001 -0.00055 -0.00055 2.07345 R24 2.08098 0.00053 -0.00001 0.00079 0.00078 2.08177 R25 2.08583 -0.00007 0.00000 -0.00111 -0.00111 2.08472 R26 2.08013 -0.00002 0.00002 -0.00055 -0.00053 2.07960 R27 2.08465 0.00002 0.00000 -0.00105 -0.00104 2.08360 R28 2.07740 -0.00003 0.00000 -0.00040 -0.00040 2.07700 R29 2.07765 0.00001 0.00000 -0.00092 -0.00092 2.07674 R30 2.07600 0.00040 -0.00001 -0.00053 -0.00054 2.07546 R31 2.08318 -0.00018 0.00001 -0.00123 -0.00122 2.08196 R32 2.08194 -0.00035 0.00000 -0.00277 -0.00276 2.07918 R33 2.07601 0.00031 -0.00002 -0.00042 -0.00044 2.07557 R34 2.08486 -0.00005 0.00000 -0.00128 -0.00128 2.08359 R35 2.08357 -0.00040 0.00003 -0.00065 -0.00062 2.08295 R36 2.07374 0.00040 -0.00002 -0.00064 -0.00065 2.07309 R37 2.08592 -0.00003 0.00000 -0.00069 -0.00069 2.08523 A1 1.80222 -0.00041 0.00016 0.00391 0.00367 1.80589 A2 1.84683 0.00028 -0.00010 0.00804 0.00797 1.85480 A3 1.90438 -0.00013 0.00046 -0.00096 -0.00054 1.90384 A4 2.46917 -0.00004 0.00011 -0.00806 -0.00810 2.46106 A5 2.18220 0.00034 -0.00082 -0.01863 -0.01950 2.16270 A6 1.55873 0.00041 -0.00082 -0.01749 -0.01830 1.54043 A7 1.44612 -0.00011 0.00000 -0.00661 -0.00650 1.43962 A8 1.85586 0.00008 -0.00011 -0.00418 -0.00425 1.85161 A9 1.44999 0.00003 -0.00051 -0.01270 -0.01293 1.43706 A10 1.55790 0.00013 0.00021 -0.00118 -0.00063 1.55727 A11 2.18171 -0.00003 0.00052 0.00428 0.00490 2.18661 A12 2.47367 -0.00009 -0.00045 -0.01710 -0.01776 2.45591 A13 1.91119 0.00016 -0.00101 -0.02208 -0.02299 1.88820 A14 2.45256 -0.00008 -0.00007 -0.00039 -0.00068 2.45188 A15 1.83631 -0.00009 -0.00020 -0.00037 -0.00041 1.83589 A16 1.49975 -0.00008 0.00041 0.01420 0.01491 1.51466 A17 1.82534 -0.00009 0.00110 0.02731 0.02853 1.85387 A18 2.44277 -0.00019 0.00109 0.02400 0.02498 2.46775 A19 1.03086 -0.00004 -0.00000 -0.00237 -0.00232 1.02854 A20 1.02407 -0.00013 -0.00003 -0.00364 -0.00361 1.02045 A21 1.06519 -0.00027 0.00011 0.00032 0.00049 1.06568 A22 1.02373 0.00008 -0.00005 -0.00215 -0.00215 1.02157 A23 1.02985 0.00001 0.00005 -0.00150 -0.00141 1.02843 A24 2.11865 0.00023 -0.00010 0.00565 0.00496 2.12362 A25 1.80553 0.00005 -0.00002 0.00295 0.00258 1.80811 A26 1.81472 -0.00010 -0.00004 0.00158 0.00154 1.81626 A27 2.13267 0.00043 -0.00012 -0.00475 -0.00517 2.12750 A28 2.21380 -0.00035 0.00038 -0.00044 -0.00000 2.21380 A29 1.89569 -0.00006 0.00004 0.00241 0.00242 1.89811 A30 2.21132 -0.00013 0.00006 0.00411 0.00419 2.21550 A31 2.17581 0.00019 -0.00010 -0.00628 -0.00641 2.16940 A32 2.15932 -0.00019 -0.00013 -0.00592 -0.00603 2.15329 A33 1.86794 0.00021 -0.00001 -0.00083 -0.00083 1.86712 A34 2.17852 0.00031 -0.00016 -0.00012 -0.00025 2.17826 A35 2.22815 -0.00050 0.00018 0.00081 0.00094 2.22909 A36 2.07270 0.00006 -0.00015 -0.01468 -0.01481 2.05789 A37 1.89028 -0.00015 -0.00003 0.00013 0.00006 1.89034 A38 2.18820 0.00037 -0.00006 0.00072 0.00064 2.18884 A39 2.20372 -0.00021 0.00009 -0.00129 -0.00120 2.20252 A40 2.14072 0.00030 0.00017 0.01013 0.01036 2.15108 A41 1.86749 0.00050 -0.00004 0.00069 0.00066 1.86816 A42 2.21685 0.00009 0.00000 0.00203 0.00209 2.21894 A43 2.19323 -0.00060 0.00000 -0.00433 -0.00453 2.18870 A44 2.21615 -0.00011 -0.00002 -0.00090 -0.00088 2.21527 A45 1.89834 -0.00047 0.00003 -0.00276 -0.00270 1.89564 A46 2.18707 0.00012 -0.00001 -0.00813 -0.00803 2.17904 A47 2.19726 0.00035 -0.00001 0.01113 0.01096 2.20822 A48 1.95296 -0.00012 0.00006 0.00337 0.00343 1.95639 A49 1.93919 0.00001 -0.00003 -0.00253 -0.00257 1.93661 A50 1.90591 0.00002 -0.00007 -0.00370 -0.00378 1.90214 A51 1.88644 0.00010 0.00003 0.00288 0.00291 1.88935 A52 1.89075 0.00002 -0.00001 0.00109 0.00109 1.89185 A53 1.88682 -0.00003 0.00001 -0.00111 -0.00111 1.88571 A54 1.93383 0.00002 -0.00006 -0.00374 -0.00380 1.93003 A55 1.92899 -0.00004 0.00005 -0.00012 -0.00008 1.92891 A56 1.94585 -0.00010 0.00003 0.00132 0.00134 1.94719 A57 1.88054 0.00001 0.00000 0.00148 0.00147 1.88202 A58 1.88647 0.00004 -0.00001 0.00032 0.00031 1.88678 A59 1.88599 0.00007 -0.00000 0.00087 0.00087 1.88686 A60 1.94285 -0.00005 0.00001 -0.00450 -0.00451 1.93834 A61 1.93796 0.00021 -0.00006 -0.00400 -0.00408 1.93388 A62 1.91850 0.00001 0.00002 0.00734 0.00737 1.92588 A63 1.88267 -0.00007 -0.00003 -0.00407 -0.00413 1.87854 A64 1.88922 0.00001 0.00002 0.00336 0.00339 1.89261 A65 1.89102 -0.00012 0.00003 0.00200 0.00204 1.89306 A66 1.93602 0.00007 0.00002 0.00222 0.00224 1.93826 A67 1.94031 0.00008 -0.00001 0.00153 0.00152 1.94182 A68 1.93173 -0.00019 -0.00003 -0.00407 -0.00410 1.92763 A69 1.88736 0.00003 0.00002 0.00167 0.00168 1.88904 A70 1.87757 0.00004 -0.00003 0.00060 0.00057 1.87814 A71 1.88875 -0.00003 0.00003 -0.00195 -0.00193 1.88682 A72 1.94240 -0.00004 -0.00000 -0.00286 -0.00286 1.93954 A73 1.94970 0.00000 -0.00004 -0.00016 -0.00021 1.94950 A74 1.90386 0.00014 0.00005 0.00281 0.00286 1.90672 A75 1.88846 0.00002 -0.00000 0.00063 0.00063 1.88908 A76 1.88613 -0.00003 -0.00004 -0.00180 -0.00183 1.88430 A77 1.89157 -0.00010 0.00003 0.00140 0.00143 1.89299 A78 1.76437 0.00006 -0.00000 0.00394 0.00398 1.76836 D1 -0.13395 0.00018 0.00052 0.06024 0.06083 -0.07312 D2 1.81267 0.00021 0.00043 0.06013 0.06055 1.87323 D3 -1.65535 0.00031 0.00092 0.07287 0.07369 -1.58165 D4 -1.98301 0.00055 -0.00010 0.06177 0.06178 -1.92123 D5 -2.79103 0.00043 0.00059 0.07740 0.07802 -2.71300 D6 -2.63844 0.00025 0.00133 0.08401 0.08540 -2.55304 D7 -2.02642 0.00001 0.00156 0.08454 0.08607 -1.94035 D8 0.09923 -0.00002 -0.00052 -0.04270 -0.04319 0.05604 D9 -1.84073 -0.00019 -0.00044 -0.05164 -0.05192 -1.89264 D10 1.98550 -0.00013 -0.00016 -0.04654 -0.04665 1.93885 D11 2.59860 -0.00014 -0.00029 -0.05061 -0.05101 2.54759 D12 2.75650 -0.00013 -0.00106 -0.06830 -0.06972 2.68678 D13 1.95247 0.00007 -0.00212 -0.07796 -0.07968 1.87278 D14 1.61793 -0.00024 -0.00066 -0.05333 -0.05401 1.56392 D15 1.40517 -0.00016 0.00119 0.01677 0.01797 1.42314 D16 -0.36949 0.00026 0.00120 0.01675 0.01828 -0.35122 D17 -2.24308 0.00012 0.00204 0.03917 0.04107 -2.20201 D18 -2.78296 0.00030 0.00000 -0.00463 -0.00468 -2.78764 D19 2.74815 0.00040 -0.00015 -0.00660 -0.00684 2.74131 D20 2.70688 -0.00013 0.00175 0.02786 0.02946 2.73635 D21 0.77631 0.00040 0.00118 0.02661 0.02789 0.80421 D22 -1.08657 0.00029 0.00124 0.03131 0.03251 -1.05405 D23 -2.80563 0.00040 -0.00018 -0.00061 -0.00082 -2.80644 D24 2.75732 0.00049 -0.00018 0.00142 0.00126 2.75858 D25 -1.87783 -0.00005 0.00111 0.00995 0.01105 -1.86678 D26 1.85028 0.00031 0.00140 0.03300 0.03462 1.88491 D27 -0.01929 0.00028 0.00120 0.02743 0.02842 0.00913 D28 2.78849 0.00035 -0.00003 0.00227 0.00224 2.79073 D29 -2.80728 0.00055 -0.00016 -0.00011 -0.00024 -2.80752 D30 -0.79769 -0.00014 0.00100 0.01118 0.01238 -0.78531 D31 -2.73147 0.00004 0.00221 0.03626 0.03809 -2.69337 D32 1.05533 0.00025 0.00082 0.01655 0.01720 1.07253 D33 -2.76986 0.00026 -0.00007 -0.00030 -0.00036 -2.77022 D34 2.79277 0.00015 0.00002 0.00203 0.00208 2.79485 D35 0.34608 -0.00040 0.00125 0.03040 0.03163 0.37770 D36 -1.42694 0.00009 0.00103 0.02725 0.02843 -1.39850 D37 2.19839 -0.00013 0.00130 0.04020 0.04195 2.24035 D38 -2.76386 -0.00001 0.00002 0.01417 0.01408 -2.74978 D39 2.76517 0.00020 -0.00007 0.01154 0.01133 2.77650 D40 0.79255 -0.00013 -0.00034 -0.05134 -0.05172 0.74084 D41 -1.47225 0.00019 -0.00015 0.01315 0.01312 -1.45913 D42 -0.72869 0.00007 0.00028 0.01697 0.01728 -0.71142 D43 1.43404 -0.00015 0.00015 0.00993 0.00994 1.44398 D44 0.05805 -0.00009 0.00015 0.00457 0.00473 0.06278 D45 3.06821 0.00003 0.00024 0.00349 0.00374 3.07196 D46 -3.05534 -0.00024 0.00017 -0.00447 -0.00433 -3.05967 D47 -0.04517 -0.00012 0.00026 -0.00555 -0.00532 -0.05049 D48 -0.00133 -0.00005 -0.00008 -0.00326 -0.00334 -0.00467 D49 -3.10998 -0.00009 -0.00030 -0.01143 -0.01168 -3.12166 D50 3.11277 0.00009 -0.00010 0.00576 0.00563 3.11839 D51 0.00412 0.00005 -0.00032 -0.00242 -0.00271 0.00140 D52 1.20655 0.00002 -0.00031 0.05844 0.05814 1.26469 D53 -0.90382 -0.00003 -0.00037 0.05421 0.05385 -0.84997 D54 -2.98349 -0.00001 -0.00033 0.05948 0.05916 -2.92433 D55 -0.31762 0.00023 -0.00022 0.06741 0.06718 -0.25045 D56 -2.42799 0.00018 -0.00028 0.06317 0.06288 -2.36511 D57 1.77552 0.00020 -0.00024 0.06845 0.06820 1.84372 D58 2.85647 0.00006 -0.00020 0.05682 0.05662 2.91309 D59 0.74610 0.00001 -0.00026 0.05259 0.05233 0.79843 D60 -1.33357 0.00004 -0.00021 0.05787 0.05765 -1.27593 D61 -0.09273 0.00021 -0.00016 -0.00416 -0.00432 -0.09705 D62 3.09444 0.00011 -0.00020 0.00600 0.00581 3.10024 D63 -3.09800 0.00001 -0.00021 -0.00294 -0.00317 -3.10117 D64 0.08917 -0.00009 -0.00025 0.00721 0.00696 0.09613 D65 -0.99892 0.00003 0.00018 0.00967 0.00984 -0.98908 D66 -3.08223 0.00003 0.00019 0.01031 0.01049 -3.07174 D67 1.10296 0.00003 0.00014 0.00842 0.00855 1.11151 D68 0.71394 -0.00004 0.00044 0.01986 0.02031 0.73424 D69 -1.36937 -0.00003 0.00045 0.02051 0.02095 -1.34842 D70 2.81582 -0.00004 0.00040 0.01862 0.01902 2.83483 D71 -2.58661 0.00017 0.00052 0.01842 0.01895 -2.56766 D72 1.61326 0.00017 0.00053 0.01906 0.01960 1.63286 D73 -0.48473 0.00017 0.00048 0.01717 0.01766 -0.46707 D74 0.09187 -0.00022 0.00011 0.00229 0.00240 0.09428 D75 3.12425 -0.00042 -0.00035 -0.01363 -0.01400 3.11024 D76 -3.09581 -0.00010 0.00014 -0.00791 -0.00776 -3.10357 D77 -0.06343 -0.00030 -0.00032 -0.02383 -0.02417 -0.08761 D78 1.02750 0.00000 0.00011 0.04700 0.04713 1.07464 D79 -1.07034 -0.00002 0.00018 0.05788 0.05806 -1.01228 D80 3.12061 -0.00001 0.00016 0.05315 0.05332 -3.10925 D81 2.56545 0.00012 0.00020 0.03958 0.03979 2.60523 D82 0.46760 0.00010 0.00027 0.05046 0.05071 0.51831 D83 -1.62463 0.00010 0.00025 0.04573 0.04598 -1.57865 D84 -0.52248 -0.00000 0.00016 0.05149 0.05166 -0.47082 D85 -2.62033 -0.00002 0.00023 0.06237 0.06259 -2.55774 D86 1.57063 -0.00002 0.00021 0.05764 0.05785 1.62848 D87 -0.05598 0.00017 -0.00002 0.00061 0.00059 -0.05539 D88 3.05243 0.00021 0.00020 0.00839 0.00865 3.06108 D89 -3.09024 0.00032 0.00043 0.01575 0.01611 -3.07413 D90 0.01817 0.00035 0.00065 0.02353 0.02418 0.04234 D91 0.94777 -0.00010 -0.00034 0.01074 0.01036 0.95813 D92 -1.15299 -0.00025 -0.00037 0.00611 0.00569 -1.14730 D93 3.03056 -0.00013 -0.00039 0.01028 0.00985 3.04041 D94 2.51182 0.00026 -0.00039 0.01189 0.01151 2.52333 D95 0.41106 0.00012 -0.00042 0.00726 0.00684 0.41790 D96 -1.68858 0.00023 -0.00043 0.01143 0.01100 -1.67758 D97 -0.75843 0.00010 -0.00093 -0.00645 -0.00735 -0.76578 D98 -2.85919 -0.00004 -0.00096 -0.01109 -0.01201 -2.87121 D99 1.32436 0.00007 -0.00097 -0.00691 -0.00785 1.31650 D100 0.92432 -0.00035 -0.00067 -0.07558 -0.07617 0.84815 D101 -1.18862 -0.00035 -0.00063 -0.07428 -0.07484 -1.26346 D102 3.00380 -0.00032 -0.00068 -0.07776 -0.07837 2.92543 D103 -0.73673 0.00004 -0.00091 -0.06839 -0.06932 -0.80606 D104 -2.84968 0.00004 -0.00088 -0.06709 -0.06799 -2.91767 D105 1.34275 0.00007 -0.00093 -0.07057 -0.07152 1.27123 D106 2.44337 0.00000 -0.00117 -0.07760 -0.07882 2.36455 D107 0.33042 0.00001 -0.00114 -0.07630 -0.07748 0.25294 D108 -1.76034 0.00004 -0.00118 -0.07978 -0.08101 -1.84135 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.214318 0.001800 NO RMS Displacement 0.039780 0.001200 NO Predicted change in Energy=-2.496662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.149719 -2.282922 10.894663 2 16 0 1.205260 -0.014878 11.300398 3 16 0 2.974965 1.084825 11.143127 4 16 0 4.788878 -1.295878 10.157453 5 16 0 3.294680 -2.756756 10.202182 6 8 0 0.967423 -3.031413 12.405032 7 6 0 0.652297 -2.660796 8.526073 8 6 0 0.353103 -3.807089 9.366542 9 6 0 -0.718456 -3.412486 10.252716 10 6 0 -0.980310 -2.008454 10.050019 11 6 0 -0.146959 -1.575459 8.938596 12 6 0 1.623504 -2.609407 7.383460 13 6 0 0.937823 -5.178369 9.185785 14 6 0 -1.384054 -4.301861 11.263166 15 6 0 -2.032367 -1.175960 10.724351 16 6 0 -0.145838 -0.218080 8.299217 17 1 0 2.299324 -3.473772 7.377098 18 1 0 2.234688 -1.693893 7.426645 19 1 0 1.061023 -2.600301 6.434487 20 1 0 2.011388 -5.113546 8.952747 21 1 0 0.442416 -5.702931 8.352044 22 1 0 0.821256 -5.789884 10.091593 23 1 0 -1.731542 -3.723226 12.130431 24 1 0 -0.685511 -5.065414 11.630935 25 1 0 -2.251684 -4.810406 10.813275 26 1 0 -1.671390 -0.152216 10.903796 27 1 0 -2.326384 -1.610762 11.689162 28 1 0 -2.932488 -1.106126 10.091420 29 1 0 0.882617 0.140100 8.129084 30 1 0 -0.669218 0.521843 8.917335 31 1 0 -0.652077 -0.276600 7.320486 32 16 0 3.842322 0.357658 9.445425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.304719 0.000000 3 S 3.838617 2.089482 0.000000 4 S 3.842032 3.973613 3.151123 0.000000 5 S 2.303238 3.617962 3.968040 2.090166 0.000000 6 O 1.695490 3.221222 4.750374 4.761010 3.216226 7 C 2.449578 3.873439 5.125761 4.651419 3.130613 8 C 2.300616 4.341294 5.827627 5.158277 3.233322 9 C 2.275541 4.042532 5.887274 5.900833 4.066669 10 C 2.307765 3.211622 5.138819 5.814021 4.342655 11 C 2.451137 3.137200 4.656552 5.091784 3.851881 12 C 3.558035 4.716876 5.441405 4.409081 3.280204 13 C 3.368794 5.586121 6.870861 5.554142 3.528745 14 C 3.260661 5.008409 6.930501 6.954395 5.040197 15 C 3.373432 3.487431 5.509981 6.845811 5.581129 16 C 3.560671 3.297551 4.418687 5.382017 4.680098 17 H 3.887541 5.343521 5.951493 4.321050 3.079927 18 H 3.681204 4.345662 4.699098 3.760268 3.155451 19 H 4.472333 5.512015 6.278106 5.427606 4.382834 20 H 3.539201 5.670778 6.644249 4.872408 2.960133 21 H 4.319913 6.452029 7.763864 6.447740 4.498707 22 H 3.612699 5.912645 7.280509 5.995202 3.915344 23 H 3.450110 4.802667 6.800245 7.231910 5.469471 24 H 3.413565 5.402980 7.173736 6.808046 4.818004 25 H 4.238436 5.931681 7.885456 7.896298 5.945845 26 H 3.535343 2.907108 4.814163 6.603034 5.651349 27 H 3.628542 3.894932 5.972323 7.285069 5.926278 28 H 4.323709 4.446730 6.387829 7.723979 6.443172 29 H 3.686571 3.191450 3.788783 4.629815 4.302041 30 H 3.883949 3.079079 4.307106 5.884964 5.302125 31 H 4.477336 4.399762 5.442563 6.220233 5.480168 32 S 4.040181 3.245582 2.040409 2.033994 3.251487 6 7 8 9 10 6 O 0.000000 7 C 3.909345 0.000000 8 C 3.195541 1.452547 0.000000 9 C 2.760411 2.329227 1.445426 0.000000 10 C 3.222762 2.326664 2.340987 1.442553 0.000000 11 C 3.921457 1.409589 2.326665 2.329847 1.455067 12 C 5.081803 1.500483 2.642153 3.789768 3.775119 13 C 3.869605 2.618190 1.501658 2.645741 3.804536 14 C 2.906430 3.785696 2.619101 1.501671 2.625729 15 C 3.907190 3.774199 3.802230 2.636446 1.501530 16 C 5.100187 2.579795 3.777447 3.787912 2.639524 17 H 5.220131 2.166512 2.802992 4.168925 4.477462 18 H 5.308414 2.155830 3.430621 4.434107 4.161400 19 H 5.986821 2.132006 3.248759 4.290112 4.193971 20 H 4.164542 2.836400 2.151271 3.469233 4.449254 21 H 4.882556 3.054329 2.152069 3.194733 4.307717 22 H 3.603128 3.502941 2.162485 2.837023 4.188865 23 H 2.799718 4.450038 3.462926 2.156088 2.798733 24 H 2.732870 4.148745 2.790981 2.152381 3.454158 25 H 4.007637 4.276123 3.143978 2.149231 3.170156 26 H 4.184115 4.164861 4.451946 3.458518 2.156884 27 H 3.657852 4.469926 4.171099 2.809807 2.157977 28 H 4.926341 4.209275 4.314598 3.201132 2.151025 29 H 5.324417 2.838250 4.170370 4.437805 3.431730 30 H 5.241016 3.468238 4.470635 4.155070 2.789651 31 H 6.005363 2.973083 4.202510 4.293735 3.249216 32 S 5.339487 4.486928 5.433782 5.972135 5.405719 11 12 13 14 15 11 C 0.000000 12 C 2.573331 0.000000 13 C 3.770784 3.212180 0.000000 14 C 3.790421 5.192486 3.236493 0.000000 15 C 2.627410 5.155745 5.216176 3.237575 0.000000 16 C 1.500428 3.112495 5.154104 5.195713 3.218353 17 H 3.467876 1.097224 2.833846 5.417982 5.936968 18 H 2.823520 1.101625 4.113150 5.883509 5.417645 19 H 2.963120 1.103185 3.772433 5.673609 5.477293 20 H 4.144481 2.980575 1.100477 4.186393 5.915667 21 H 4.210395 3.450074 1.102596 3.711282 5.678544 22 H 4.475290 4.253589 1.099102 2.906921 5.461854 23 H 4.160723 5.918670 4.232480 1.098961 2.925085 24 H 4.440553 5.422598 2.937129 1.098285 4.214709 25 H 4.290591 5.623621 3.599594 1.101727 3.642143 26 H 2.865576 5.411736 5.917919 4.175077 1.100253 27 H 3.509523 5.927729 5.445159 2.882963 1.098345 28 H 3.050975 5.509080 5.690575 3.739433 1.102586 29 H 2.158351 2.943579 5.422709 5.889930 4.118804 30 H 2.161454 4.173017 5.928495 5.411287 2.829490 31 H 2.135524 3.259482 5.480370 5.681834 3.781580 32 S 4.461858 4.240086 6.257085 7.233968 6.204804 16 17 18 19 20 16 C 0.000000 17 H 4.174764 0.000000 18 H 2.933651 1.781741 0.000000 19 H 3.257101 1.784617 1.784221 0.000000 20 H 5.389463 2.292256 3.751384 3.682558 0.000000 21 H 5.516559 3.060683 4.487871 3.699461 1.780419 22 H 5.932359 3.862324 5.086932 4.858534 1.780678 23 H 5.429429 6.237330 6.478794 6.442294 5.102958 24 H 5.906627 5.434859 6.129500 6.010843 3.801088 25 H 5.643096 5.857097 6.427243 5.918816 4.661249 26 H 3.019185 6.263937 5.452045 5.782208 6.479525 27 H 4.264513 6.592562 6.243344 6.329717 6.210775 28 H 3.430166 6.351783 5.843475 5.617281 6.465130 29 H 1.102251 3.953810 2.384333 3.226962 5.436298 30 H 1.097033 5.210519 3.945163 4.348109 6.240554 31 H 1.103458 4.351538 3.217670 3.019816 5.757983 32 S 4.189353 4.619380 3.296789 5.054789 5.790434 21 22 23 24 25 21 H 0.000000 22 H 1.782445 0.000000 23 H 4.787643 3.865840 0.000000 24 H 3.525588 2.272615 1.773456 0.000000 25 H 3.756653 3.305022 1.785331 1.785076 0.000000 26 H 6.464523 6.217417 3.776290 5.063616 4.695069 27 H 5.962253 5.470369 2.238540 3.824981 3.318204 28 H 5.962049 6.002349 3.528321 4.805723 3.834874 29 H 5.863830 6.246592 6.145721 6.466789 6.444861 30 H 6.348472 6.590773 5.428916 6.211387 5.876365 31 H 5.630906 6.343978 6.014986 6.443123 5.942535 32 S 7.034599 6.880163 7.411533 7.395095 8.106590 26 27 28 29 30 26 H 0.000000 27 H 1.781340 0.000000 28 H 1.777714 1.781797 0.000000 29 H 3.782516 5.102682 4.467535 0.000000 30 H 2.324808 3.870042 3.025087 1.781925 0.000000 31 H 3.727544 4.865041 3.683269 1.784027 1.785423 32 S 5.726067 6.852880 6.961179 3.246527 4.545308 31 32 31 H 0.000000 32 S 5.011713 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.489317 -0.002168 -0.592365 2 16 0 0.932149 -1.811401 -0.458796 3 16 0 3.007671 -1.574890 -0.411833 4 16 0 3.008270 1.576213 -0.400508 5 16 0 0.932388 1.806493 -0.480989 6 8 0 -1.119472 -0.008281 -2.166390 7 6 0 -1.068840 0.729855 1.672305 8 6 0 -2.021756 1.164564 0.665889 9 6 0 -2.645835 -0.025567 0.133564 10 6 0 -1.991749 -1.175852 0.707999 11 6 0 -1.046496 -0.679348 1.696533 12 6 0 -0.246935 1.604118 2.573185 13 6 0 -2.392971 2.594750 0.398035 14 6 0 -3.735111 -0.048928 -0.899852 15 6 0 -2.328920 -2.620456 0.475562 16 6 0 -0.204434 -1.507708 2.621755 17 1 0 -0.239752 2.649377 2.239596 18 1 0 0.795206 1.250376 2.622039 19 1 0 -0.668593 1.566709 3.591921 20 1 0 -1.499124 3.236425 0.416469 21 1 0 -3.089663 2.964045 1.168723 22 1 0 -2.875946 2.709935 -0.582523 23 1 0 -3.673263 -0.955196 -1.518373 24 1 0 -3.655481 0.817413 -1.570180 25 1 0 -4.723966 -0.024991 -0.414676 26 1 0 -1.421331 -3.242403 0.471063 27 1 0 -2.845557 -2.759456 -0.483670 28 1 0 -2.986769 -2.996138 1.276683 29 1 0 0.831677 -1.133404 2.658186 30 1 0 -0.178577 -2.560257 2.313609 31 1 0 -0.622307 -1.452345 3.641527 32 16 0 3.282416 0.000221 0.855767 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4167374 0.2354804 0.2145502 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2294.1976224688 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 40010 LenP2D= 83480. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.54D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999964 0.001773 -0.007966 -0.002257 Ang= 0.97 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20608923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1369. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2478 651. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1369. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1904 1010. Error on total polarization charges = 0.01953 SCF Done: E(RMN15L) = -2534.03381829 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 40010 LenP2D= 83480. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.001485861 0.000072729 -0.001212360 2 16 0.001590392 0.000146150 -0.000048646 3 16 -0.000080563 -0.000119529 -0.000260957 4 16 0.000787158 -0.000674215 0.000504637 5 16 -0.000014332 0.000913298 -0.000013253 6 8 0.000016178 0.000249312 0.000412765 7 6 0.000168086 0.001896734 -0.000333500 8 6 -0.000622727 0.000225710 -0.000963789 9 6 0.001216337 -0.002220271 0.000763454 10 6 0.000710647 0.000102526 -0.000086925 11 6 -0.000477233 -0.000505934 0.000605545 12 6 -0.000321097 -0.000198605 0.000456288 13 6 -0.000232687 0.000012559 0.000945275 14 6 -0.000044337 0.000888841 -0.000089364 15 6 -0.000080146 -0.000215000 -0.000523195 16 6 0.000680575 -0.000393305 0.000190254 17 1 0.000105749 -0.000384867 0.000212521 18 1 0.000149550 0.000211983 -0.000225233 19 1 -0.000115586 0.000060820 -0.000455874 20 1 0.000312682 -0.000260314 -0.000136715 21 1 -0.000033549 -0.000135353 -0.000336208 22 1 -0.000272217 0.000070849 0.000183476 23 1 -0.000401999 -0.000042339 0.000152191 24 1 0.000117613 -0.000956991 0.000125178 25 1 -0.000003547 0.000103363 -0.000245197 26 1 0.000260877 0.000383545 -0.000044981 27 1 -0.000174127 -0.000071710 0.000378504 28 1 -0.000279045 0.000003928 -0.000280694 29 1 -0.000323400 -0.000012138 -0.000023741 30 1 -0.000416916 0.000448114 0.000346817 31 1 -0.000162452 -0.000065432 -0.000176379 32 16 -0.000574024 0.000465541 0.000180105 ------------------------------------------------------------------- Cartesian Forces: Max 0.002220271 RMS 0.000551919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000932453 RMS 0.000299824 Search for a local minimum. Step number 32 out of a maximum of 192 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 30 31 32 DE= -7.83D-05 DEPred=-2.50D-04 R= 3.14D-01 Trust test= 3.14D-01 RLast= 4.44D-01 DXMaxT set to 2.02D+00 ITU= 0 1 -1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00112 0.00188 0.00424 0.00532 Eigenvalues --- 0.00713 0.00897 0.00925 0.01838 0.01982 Eigenvalues --- 0.02368 0.02887 0.03715 0.03970 0.04009 Eigenvalues --- 0.04286 0.04596 0.04814 0.05125 0.05383 Eigenvalues --- 0.05442 0.05757 0.05769 0.05778 0.05839 Eigenvalues --- 0.05864 0.05901 0.05950 0.05985 0.06021 Eigenvalues --- 0.06086 0.06840 0.07977 0.08695 0.09372 Eigenvalues --- 0.09926 0.12508 0.13241 0.15768 0.15927 Eigenvalues --- 0.15957 0.15985 0.15998 0.16001 0.16002 Eigenvalues --- 0.16006 0.16019 0.16024 0.16039 0.16068 Eigenvalues --- 0.16070 0.16147 0.16157 0.16560 0.17727 Eigenvalues --- 0.19081 0.20024 0.20800 0.21990 0.22088 Eigenvalues --- 0.23022 0.23719 0.23890 0.30952 0.31711 Eigenvalues --- 0.32513 0.32899 0.33171 0.33512 0.33593 Eigenvalues --- 0.34629 0.36912 0.37787 0.37989 0.44196 Eigenvalues --- 0.51836 0.57429 0.57529 0.57547 0.57599 Eigenvalues --- 0.57647 0.57711 0.57778 0.57838 0.57863 Eigenvalues --- 0.57889 0.57928 0.57937 0.58023 0.58215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 RFO step: Lambda=-3.91486563D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.57993 0.42007 Iteration 1 RMS(Cart)= 0.03671970 RMS(Int)= 0.00051896 Iteration 2 RMS(Cart)= 0.00070211 RMS(Int)= 0.00016312 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00016312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35529 0.00019 0.00361 -0.00893 -0.00524 4.35005 R2 4.35249 0.00013 -0.00575 0.00536 -0.00035 4.35214 R3 3.20401 0.00025 -0.00008 0.00213 0.00205 3.20606 R4 4.62903 -0.00014 -0.00910 -0.01676 -0.02611 4.60292 R5 4.34753 0.00013 0.00225 0.00905 0.01109 4.35863 R6 4.30015 0.00055 0.00555 0.02400 0.02936 4.32951 R7 4.36104 -0.00003 -0.00090 0.02323 0.02221 4.38326 R8 4.63198 -0.00023 -0.01042 -0.00380 -0.01429 4.61769 R9 3.94855 -0.00021 -0.00760 0.01234 0.00475 3.95330 R10 3.85581 -0.00040 0.00188 -0.00998 -0.00816 3.84765 R11 3.94984 0.00003 0.00301 -0.00661 -0.00363 3.94621 R12 3.84369 0.00052 0.00067 0.01020 0.01082 3.85451 R13 2.74492 0.00073 0.00116 0.00008 0.00152 2.74644 R14 2.66374 -0.00028 -0.00049 0.00532 0.00507 2.66881 R15 2.83550 -0.00012 -0.00046 0.00187 0.00141 2.83691 R16 2.73146 -0.00072 -0.00032 -0.00371 -0.00371 2.72775 R17 2.83772 0.00012 -0.00007 0.00066 0.00060 2.83832 R18 2.72603 0.00072 0.00026 -0.00311 -0.00253 2.72350 R19 2.83775 0.00012 -0.00111 0.00073 -0.00038 2.83737 R20 2.74968 -0.00072 -0.00087 -0.00489 -0.00556 2.74412 R21 2.83748 0.00004 0.00043 -0.00018 0.00025 2.83773 R22 2.83540 -0.00017 -0.00075 0.00032 -0.00043 2.83497 R23 2.07345 0.00037 0.00023 0.00092 0.00115 2.07461 R24 2.08177 0.00025 -0.00033 0.00150 0.00117 2.08294 R25 2.08472 0.00045 0.00047 0.00012 0.00058 2.08530 R26 2.07960 0.00032 0.00022 -0.00014 0.00008 2.07969 R27 2.08360 0.00033 0.00044 0.00011 0.00055 2.08415 R28 2.07700 0.00014 0.00017 -0.00011 0.00006 2.07706 R29 2.07674 0.00023 0.00038 0.00034 0.00073 2.07746 R30 2.07546 0.00078 0.00023 0.00153 0.00176 2.07721 R31 2.08196 0.00005 0.00051 -0.00061 -0.00010 2.08186 R32 2.07918 0.00044 0.00116 -0.00051 0.00065 2.07983 R33 2.07557 0.00041 0.00018 0.00127 0.00146 2.07703 R34 2.08359 0.00039 0.00054 -0.00001 0.00053 2.08412 R35 2.08295 -0.00030 0.00026 -0.00174 -0.00148 2.08147 R36 2.07309 0.00070 0.00027 0.00176 0.00203 2.07512 R37 2.08523 0.00024 0.00029 -0.00007 0.00022 2.08545 A1 1.80589 -0.00089 -0.00154 -0.00849 -0.01015 1.79574 A2 1.85480 -0.00009 -0.00335 0.00821 0.00484 1.85964 A3 1.90384 0.00004 0.00023 -0.01381 -0.01353 1.89031 A4 2.46106 0.00041 0.00340 -0.00278 0.00017 2.46124 A5 2.16270 0.00093 0.00819 0.02357 0.03163 2.19433 A6 1.54043 0.00078 0.00769 0.02338 0.03121 1.57163 A7 1.43962 0.00039 0.00273 -0.00231 0.00094 1.44056 A8 1.85161 -0.00008 0.00179 0.00126 0.00301 1.85462 A9 1.43706 0.00042 0.00543 0.01137 0.01723 1.45428 A10 1.55727 0.00045 0.00027 -0.00468 -0.00403 1.55324 A11 2.18661 0.00017 -0.00206 -0.01217 -0.01418 2.17243 A12 2.45591 0.00028 0.00746 0.01212 0.01895 2.47485 A13 1.88820 0.00042 0.00966 0.02471 0.03453 1.92273 A14 2.45188 0.00019 0.00028 0.00166 0.00166 2.45354 A15 1.83589 0.00002 0.00017 0.00232 0.00269 1.83858 A16 1.51466 -0.00010 -0.00626 -0.01209 -0.01797 1.49669 A17 1.85387 -0.00007 -0.01199 -0.02608 -0.03782 1.81605 A18 2.46775 -0.00018 -0.01049 -0.02572 -0.03638 2.43137 A19 1.02854 0.00006 0.00097 -0.00043 0.00067 1.02921 A20 1.02045 -0.00015 0.00152 -0.00150 0.00012 1.02058 A21 1.06568 -0.00018 -0.00021 -0.00626 -0.00629 1.05939 A22 1.02157 0.00003 0.00090 0.00019 0.00120 1.02278 A23 1.02843 0.00009 0.00059 -0.00188 -0.00117 1.02726 A24 2.12362 0.00057 -0.00208 0.00983 0.00815 2.13177 A25 1.80811 -0.00013 -0.00108 0.00406 0.00308 1.81119 A26 1.81626 -0.00059 -0.00065 -0.00256 -0.00325 1.81301 A27 2.12750 0.00089 0.00217 0.00733 0.00976 2.13726 A28 2.21380 -0.00004 0.00000 -0.01277 -0.01272 2.20108 A29 1.89811 -0.00022 -0.00102 -0.00108 -0.00215 1.89596 A30 2.21550 -0.00016 -0.00176 -0.00564 -0.00737 2.20814 A31 2.16940 0.00038 0.00269 0.00672 0.00944 2.17884 A32 2.15329 -0.00002 0.00253 -0.00006 0.00264 2.15593 A33 1.86712 0.00023 0.00035 0.00152 0.00189 1.86900 A34 2.17826 0.00053 0.00011 0.01085 0.01094 2.18920 A35 2.22909 -0.00076 -0.00039 -0.01198 -0.01238 2.21670 A36 2.05789 0.00042 0.00622 0.00562 0.01191 2.06980 A37 1.89034 -0.00038 -0.00003 -0.00094 -0.00106 1.88928 A38 2.18884 0.00027 -0.00027 0.00940 0.00917 2.19801 A39 2.20252 0.00013 0.00050 -0.00816 -0.00763 2.19488 A40 2.15108 0.00015 -0.00435 0.00364 -0.00069 2.15039 A41 1.86816 0.00029 -0.00028 0.00459 0.00433 1.87249 A42 2.21894 0.00002 -0.00088 0.00412 0.00334 2.22228 A43 2.18870 -0.00034 0.00190 -0.00810 -0.00633 2.18237 A44 2.21527 -0.00005 0.00037 -0.00204 -0.00160 2.21367 A45 1.89564 0.00009 0.00113 -0.00307 -0.00190 1.89374 A46 2.17904 -0.00011 0.00337 -0.00220 0.00131 2.18035 A47 2.20822 0.00002 -0.00460 0.00517 0.00038 2.20860 A48 1.95639 -0.00047 -0.00144 -0.00358 -0.00501 1.95138 A49 1.93661 0.00034 0.00108 0.00192 0.00300 1.93962 A50 1.90214 0.00020 0.00159 0.00150 0.00308 1.90522 A51 1.88935 0.00007 -0.00122 0.00121 -0.00001 1.88934 A52 1.89185 0.00008 -0.00046 0.00030 -0.00016 1.89169 A53 1.88571 -0.00023 0.00047 -0.00135 -0.00088 1.88483 A54 1.93003 0.00049 0.00160 0.00277 0.00437 1.93441 A55 1.92891 0.00003 0.00003 -0.00166 -0.00163 1.92729 A56 1.94719 -0.00046 -0.00056 -0.00262 -0.00319 1.94401 A57 1.88202 -0.00023 -0.00062 -0.00034 -0.00096 1.88106 A58 1.88678 0.00004 -0.00013 0.00099 0.00086 1.88764 A59 1.88686 0.00013 -0.00037 0.00094 0.00057 1.88743 A60 1.93834 0.00041 0.00189 -0.00045 0.00143 1.93978 A61 1.93388 0.00057 0.00171 0.00510 0.00682 1.94070 A62 1.92588 -0.00065 -0.00310 -0.00231 -0.00541 1.92047 A63 1.87854 -0.00012 0.00174 0.00109 0.00281 1.88135 A64 1.89261 -0.00006 -0.00142 -0.00119 -0.00262 1.88999 A65 1.89306 -0.00016 -0.00086 -0.00232 -0.00317 1.88990 A66 1.93826 -0.00026 -0.00094 -0.00092 -0.00186 1.93640 A67 1.94182 0.00024 -0.00064 0.00216 0.00153 1.94335 A68 1.92763 -0.00010 0.00172 -0.00222 -0.00050 1.92713 A69 1.88904 0.00003 -0.00071 0.00128 0.00057 1.88962 A70 1.87814 0.00010 -0.00024 0.00129 0.00105 1.87919 A71 1.88682 -0.00002 0.00081 -0.00157 -0.00076 1.88606 A72 1.93954 0.00021 0.00120 0.00012 0.00132 1.94086 A73 1.94950 -0.00002 0.00009 0.00058 0.00066 1.95016 A74 1.90672 -0.00015 -0.00120 -0.00085 -0.00206 1.90467 A75 1.88908 -0.00003 -0.00026 0.00053 0.00027 1.88935 A76 1.88430 -0.00002 0.00077 0.00058 0.00136 1.88565 A77 1.89299 -0.00000 -0.00060 -0.00097 -0.00157 1.89142 A78 1.76836 -0.00002 -0.00167 0.00163 -0.00016 1.76819 D1 -0.07312 0.00024 -0.02555 0.01820 -0.00730 -0.08042 D2 1.87323 -0.00024 -0.02544 0.01919 -0.00635 1.86688 D3 -1.58165 0.00007 -0.03096 0.01175 -0.01964 -1.60129 D4 -1.92123 0.00044 -0.02595 0.03929 0.01307 -1.90816 D5 -2.71300 -0.00008 -0.03278 0.01873 -0.01363 -2.72664 D6 -2.55304 -0.00009 -0.03587 -0.00067 -0.03612 -2.58916 D7 -1.94035 -0.00033 -0.03615 -0.00733 -0.04365 -1.98401 D8 0.05604 -0.00010 0.01814 -0.00172 0.01639 0.07243 D9 -1.89264 0.00040 0.02181 -0.00782 0.01405 -1.87860 D10 1.93885 0.00009 0.01960 -0.01304 0.00659 1.94545 D11 2.54759 0.00024 0.02143 -0.00895 0.01224 2.55984 D12 2.68678 0.00052 0.02929 0.01144 0.04010 2.72688 D13 1.87278 0.00018 0.03347 0.03290 0.06692 1.93970 D14 1.56392 0.00013 0.02269 -0.00146 0.02138 1.58530 D15 1.42314 -0.00052 -0.00755 -0.02856 -0.03596 1.38719 D16 -0.35122 0.00029 -0.00768 -0.02417 -0.03153 -0.38275 D17 -2.20201 -0.00014 -0.01725 -0.04042 -0.05791 -2.25992 D18 -2.78764 0.00056 0.00197 0.00584 0.00779 -2.77985 D19 2.74131 0.00037 0.00287 0.01061 0.01336 2.75467 D20 2.73635 -0.00035 -0.01238 -0.04144 -0.05367 2.68267 D21 0.80421 0.00035 -0.01172 -0.02001 -0.03175 0.77246 D22 -1.05405 0.00031 -0.01366 -0.02017 -0.03392 -1.08797 D23 -2.80644 0.00043 0.00034 0.01226 0.01253 -2.79392 D24 2.75858 0.00056 -0.00053 0.01274 0.01223 2.77081 D25 -1.86678 -0.00008 -0.00464 -0.02287 -0.02779 -1.89457 D26 1.88491 -0.00027 -0.01454 -0.02679 -0.04098 1.84393 D27 0.00913 -0.00012 -0.01194 -0.01760 -0.02984 -0.02072 D28 2.79073 0.00036 -0.00094 0.00915 0.00825 2.79898 D29 -2.80752 0.00028 0.00010 0.01265 0.01283 -2.79469 D30 -0.78531 -0.00010 -0.00520 -0.02331 -0.02804 -0.81335 D31 -2.69337 0.00025 -0.01600 -0.04432 -0.06091 -2.75428 D32 1.07253 0.00003 -0.00722 -0.00928 -0.01683 1.05569 D33 -2.77022 0.00034 0.00015 0.00895 0.00924 -2.76098 D34 2.79485 0.00006 -0.00087 0.00553 0.00481 2.79966 D35 0.37770 -0.00075 -0.01328 -0.03199 -0.04533 0.33237 D36 -1.39850 0.00010 -0.01194 -0.02069 -0.03266 -1.43116 D37 2.24035 -0.00045 -0.01762 -0.02776 -0.04473 2.19562 D38 -2.74978 -0.00019 -0.00591 0.00244 -0.00357 -2.75335 D39 2.77650 0.00011 -0.00476 0.00606 0.00113 2.77763 D40 0.74084 -0.00009 0.02172 -0.02118 0.00056 0.74140 D41 -1.45913 -0.00012 -0.00551 0.01525 0.00970 -1.44943 D42 -0.71142 0.00011 -0.00726 -0.00545 -0.01280 -0.72422 D43 1.44398 -0.00011 -0.00417 0.00030 -0.00388 1.44010 D44 0.06278 -0.00004 -0.00199 -0.00734 -0.00933 0.05345 D45 3.07196 -0.00008 -0.00157 -0.00558 -0.00710 3.06485 D46 -3.05967 0.00008 0.00182 -0.00749 -0.00571 -3.06538 D47 -0.05049 0.00004 0.00223 -0.00574 -0.00348 -0.05397 D48 -0.00467 0.00003 0.00140 0.00231 0.00371 -0.00097 D49 -3.12166 0.00011 0.00491 0.00629 0.01117 -3.11049 D50 3.11839 -0.00010 -0.00236 0.00229 -0.00006 3.11833 D51 0.00140 -0.00001 0.00114 0.00628 0.00740 0.00881 D52 1.26469 -0.00011 -0.02442 0.01509 -0.00928 1.25541 D53 -0.84997 -0.00012 -0.02262 0.01466 -0.00791 -0.85788 D54 -2.92433 -0.00017 -0.02485 0.01421 -0.01059 -2.93492 D55 -0.25045 -0.00001 -0.02822 0.01601 -0.01222 -0.26267 D56 -2.36511 -0.00002 -0.02641 0.01558 -0.01085 -2.37596 D57 1.84372 -0.00007 -0.02865 0.01513 -0.01353 1.83019 D58 2.91309 0.00014 -0.02379 0.01595 -0.00788 2.90521 D59 0.79843 0.00013 -0.02198 0.01551 -0.00651 0.79192 D60 -1.27593 0.00008 -0.02422 0.01506 -0.00919 -1.28512 D61 -0.09705 0.00009 0.00182 0.00965 0.01147 -0.08558 D62 3.10024 -0.00024 -0.00244 0.00446 0.00198 3.10222 D63 -3.10117 0.00000 0.00133 0.00550 0.00684 -3.09432 D64 0.09613 -0.00033 -0.00292 0.00031 -0.00265 0.09348 D65 -0.98908 -0.00004 -0.00413 0.00515 0.00100 -0.98808 D66 -3.07174 -0.00009 -0.00441 0.00486 0.00043 -3.07131 D67 1.11151 0.00004 -0.00359 0.00653 0.00292 1.11443 D68 0.73424 0.00005 -0.00853 -0.00034 -0.00886 0.72538 D69 -1.34842 0.00001 -0.00880 -0.00063 -0.00943 -1.35785 D70 2.83483 0.00013 -0.00799 0.00104 -0.00695 2.82789 D71 -2.56766 0.00011 -0.00796 0.00337 -0.00457 -2.57224 D72 1.63286 0.00006 -0.00823 0.00307 -0.00514 1.62772 D73 -0.46707 0.00019 -0.00742 0.00475 -0.00265 -0.46973 D74 0.09428 -0.00006 -0.00101 -0.00809 -0.00912 0.08516 D75 3.11024 -0.00030 0.00588 -0.00359 0.00236 3.11260 D76 -3.10357 0.00028 0.00326 -0.00213 0.00104 -3.10253 D77 -0.08761 0.00005 0.01015 0.00237 0.01251 -0.07509 D78 1.07464 0.00007 -0.01980 -0.01716 -0.03705 1.03759 D79 -1.01228 -0.00042 -0.02439 -0.02159 -0.04607 -1.05835 D80 -3.10925 -0.00016 -0.02240 -0.02048 -0.04297 3.13097 D81 2.60523 0.00045 -0.01671 -0.01316 -0.02984 2.57539 D82 0.51831 -0.00004 -0.02130 -0.01759 -0.03886 0.47945 D83 -1.57865 0.00022 -0.01931 -0.01648 -0.03576 -1.61441 D84 -0.47082 0.00007 -0.02170 -0.01965 -0.04129 -0.51212 D85 -2.55774 -0.00041 -0.02629 -0.02408 -0.05032 -2.60806 D86 1.62848 -0.00016 -0.02430 -0.02297 -0.04722 1.58127 D87 -0.05539 0.00003 -0.00025 0.00361 0.00336 -0.05203 D88 3.06108 -0.00006 -0.00363 -0.00060 -0.00424 3.05684 D89 -3.07413 0.00022 -0.00677 -0.00189 -0.00864 -3.08277 D90 0.04234 0.00014 -0.01016 -0.00610 -0.01624 0.02610 D91 0.95813 -0.00009 -0.00435 -0.00369 -0.00802 0.95011 D92 -1.14730 -0.00012 -0.00239 -0.00615 -0.00852 -1.15581 D93 3.04041 -0.00019 -0.00414 -0.00411 -0.00823 3.03219 D94 2.52333 0.00024 -0.00483 0.00515 0.00031 2.52363 D95 0.41790 0.00021 -0.00287 0.00269 -0.00019 0.41771 D96 -1.67758 0.00014 -0.00462 0.00473 0.00010 -1.67748 D97 -0.76578 0.00001 0.00309 0.01152 0.01459 -0.75119 D98 -2.87121 -0.00002 0.00505 0.00906 0.01409 -2.85711 D99 1.31650 -0.00009 0.00330 0.01109 0.01438 1.33089 D100 0.84815 -0.00004 0.03200 -0.02334 0.00868 0.85683 D101 -1.26346 -0.00014 0.03144 -0.02450 0.00696 -1.25651 D102 2.92543 -0.00003 0.03292 -0.02308 0.00986 2.93529 D103 -0.80606 0.00000 0.02912 -0.01132 0.01779 -0.78827 D104 -2.91767 -0.00009 0.02856 -0.01248 0.01606 -2.90160 D105 1.27123 0.00002 0.03004 -0.01107 0.01896 1.29019 D106 2.36455 0.00010 0.03311 -0.00648 0.02662 2.39117 D107 0.25294 0.00001 0.03255 -0.00764 0.02490 0.27784 D108 -1.84135 0.00012 0.03403 -0.00622 0.02780 -1.81355 Item Value Threshold Converged? Maximum Force 0.000932 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.211018 0.001800 NO RMS Displacement 0.036523 0.001200 NO Predicted change in Energy=-2.059891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.152055 -2.253994 10.883016 2 16 0 1.264069 0.018499 11.232569 3 16 0 3.061549 1.079237 11.089888 4 16 0 4.837480 -1.369330 10.203499 5 16 0 3.298652 -2.780616 10.235836 6 8 0 0.926674 -2.966686 12.406053 7 6 0 0.651451 -2.642553 8.531135 8 6 0 0.358776 -3.797358 9.363603 9 6 0 -0.715990 -3.419679 10.250066 10 6 0 -0.998735 -2.021239 10.046295 11 6 0 -0.168228 -1.569233 8.944198 12 6 0 1.632672 -2.584948 7.396420 13 6 0 0.947530 -5.168091 9.189290 14 6 0 -1.381953 -4.311749 11.257598 15 6 0 -2.059014 -1.198954 10.720565 16 6 0 -0.191829 -0.211640 8.306238 17 1 0 2.319476 -3.441347 7.407325 18 1 0 2.232371 -1.660976 7.436173 19 1 0 1.081670 -2.592825 6.440369 20 1 0 2.020822 -5.106055 8.954035 21 1 0 0.450881 -5.697570 8.359019 22 1 0 0.830861 -5.773075 10.099500 23 1 0 -1.708244 -3.740635 12.138463 24 1 0 -0.698784 -5.100615 11.602909 25 1 0 -2.266543 -4.792183 10.809970 26 1 0 -1.708191 -0.170294 10.894060 27 1 0 -2.346463 -1.632807 11.688655 28 1 0 -2.961710 -1.142814 10.089452 29 1 0 0.828611 0.158534 8.119420 30 1 0 -0.714877 0.523049 8.932731 31 1 0 -0.714617 -0.276778 7.336536 32 16 0 3.953988 0.300265 9.433862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.301946 0.000000 3 S 3.846998 2.091998 0.000000 4 S 3.850549 3.969171 3.151999 0.000000 5 S 2.303053 3.601118 3.960315 2.088245 0.000000 6 O 1.696575 3.225248 4.760197 4.764157 3.220364 7 C 2.435760 3.841125 5.119327 4.684094 3.151625 8 C 2.306486 4.344347 5.836627 5.163286 3.230700 9 C 2.291078 4.087421 5.934252 5.920061 4.065212 10 C 2.319520 3.269260 5.214206 5.874615 4.368079 11 C 2.443575 3.131934 4.695725 5.165550 3.892947 12 C 3.535092 4.650789 5.395335 4.430374 3.297887 13 C 3.376760 5.583539 6.863706 5.530906 3.510423 14 C 3.285706 5.074752 6.988245 6.960625 5.029555 15 C 3.383853 3.575923 5.616647 6.917949 5.607246 16 C 3.552045 3.276587 4.472085 5.498527 4.744096 17 H 3.853974 5.264686 5.877723 4.295601 3.065261 18 H 3.660530 4.262730 4.641760 3.811790 3.198228 19 H 4.456106 5.460537 6.246758 5.455658 4.399528 20 H 3.551053 5.659103 6.625920 4.843329 2.946783 21 H 4.326711 6.449187 7.758759 6.432574 4.487857 22 H 3.619530 5.917250 7.273996 5.954560 3.881158 23 H 3.459416 4.877128 6.861604 7.225903 5.441565 24 H 3.470894 5.495023 7.252163 6.821368 4.819832 25 H 4.258469 5.982180 7.933505 7.908911 5.945370 26 H 3.538776 2.997426 4.934582 6.690319 5.684674 27 H 3.643426 3.996344 6.079498 7.340582 5.940999 28 H 4.334458 4.529081 6.497540 7.803312 6.472708 29 H 3.682712 3.146575 3.828497 4.769569 4.383939 30 H 3.873115 3.075721 4.384526 6.002051 5.359170 31 H 4.468934 4.379665 5.494166 6.343416 5.548106 32 S 4.058955 3.248138 2.036091 2.039718 3.250301 6 7 8 9 10 6 O 0.000000 7 C 3.898179 0.000000 8 C 3.204532 1.453353 0.000000 9 C 2.748058 2.329923 1.443461 0.000000 10 C 3.188969 2.324834 2.337414 1.441215 0.000000 11 C 3.890517 1.412272 2.327697 2.330126 1.452126 12 C 5.073517 1.501229 2.638665 3.788968 3.776758 13 C 3.897972 2.626628 1.501974 2.636188 3.798037 14 C 2.908247 3.788739 2.623348 1.501471 2.619264 15 C 3.857470 3.771499 3.799837 2.637557 1.501661 16 C 5.064564 2.582835 3.778698 3.787443 2.636957 17 H 5.210805 2.164100 2.792510 4.158810 4.471174 18 H 5.301832 2.159106 3.433579 4.438902 4.169241 19 H 5.979397 2.135150 3.243266 4.292908 4.202083 20 H 4.206006 2.850064 2.154723 3.466078 4.452734 21 H 4.905363 3.066428 2.151390 3.182206 4.296941 22 H 3.633895 3.506013 2.160525 2.820264 4.174509 23 H 2.759238 4.448231 3.460583 2.157226 2.799445 24 H 2.800145 4.159447 2.798465 2.157783 3.463463 25 H 4.009558 4.281202 3.158157 2.145105 3.141443 26 H 4.128976 4.154924 4.446374 3.457990 2.155930 27 H 3.606565 4.469564 4.172465 2.814407 2.159767 28 H 4.879823 4.210998 4.312666 3.202057 2.150991 29 H 5.305830 2.836721 4.173465 4.441740 3.435615 30 H 5.190078 3.471192 4.472616 4.156980 2.791774 31 H 5.969040 2.981627 4.201863 4.285614 3.235222 32 S 5.354579 4.514625 5.451696 6.026015 5.503991 11 12 13 14 15 11 C 0.000000 12 C 2.582737 0.000000 13 C 3.775814 3.218141 0.000000 14 C 3.787656 5.194082 3.230745 0.000000 15 C 2.620622 5.157466 5.209430 3.230527 0.000000 16 C 1.500203 3.128763 5.161814 5.190165 3.207825 17 H 3.472098 1.097834 2.835363 5.411356 5.931026 18 H 2.836446 1.102244 4.126026 5.890094 5.423714 19 H 2.979790 1.103495 3.769159 5.677132 5.488793 20 H 4.159465 2.988780 1.100522 4.185236 5.918710 21 H 4.215317 3.465782 1.102886 3.698857 5.666924 22 H 4.472716 4.256018 1.099135 2.893650 5.446071 23 H 4.158121 5.914752 4.217628 1.099345 2.931488 24 H 4.452066 5.427597 2.922406 1.099214 4.225130 25 H 4.274510 5.632769 3.619140 1.101675 3.600327 26 H 2.851400 5.406052 5.910759 4.170161 1.100599 27 H 3.504396 5.929870 5.440170 2.879725 1.099115 28 H 3.049095 5.517292 5.682896 3.728585 1.102867 29 H 2.158500 2.948887 5.434308 5.892213 4.116686 30 H 2.162545 4.186990 5.934518 5.406040 2.822827 31 H 2.133907 3.292567 5.488203 5.665779 3.756257 32 S 4.552741 4.226598 6.245120 7.284844 6.329254 16 17 18 19 20 16 C 0.000000 17 H 4.188759 0.000000 18 H 2.955390 1.782734 0.000000 19 H 3.282271 1.785262 1.784399 0.000000 20 H 5.410246 2.291890 3.770574 3.676527 0.000000 21 H 5.523703 3.080245 4.507709 3.703857 1.780069 22 H 5.932221 3.860147 5.095772 4.854497 1.781295 23 H 5.425797 6.220593 6.478036 6.447431 5.090273 24 H 5.918371 5.428259 6.146907 6.009230 3.796422 25 H 5.617338 5.868077 6.436395 5.927995 4.682361 26 H 2.999648 6.251337 5.450426 5.786825 6.483130 27 H 4.254751 6.585711 6.249008 6.341785 6.214078 28 H 3.423328 6.353580 5.855497 5.636245 6.466999 29 H 1.101466 3.960922 2.397496 3.233145 5.462037 30 H 1.098108 5.220211 3.961808 4.375857 6.258699 31 H 1.103572 4.384658 3.257402 3.064936 5.781076 32 S 4.326821 4.558305 3.286517 5.057784 5.761568 21 22 23 24 25 21 H 0.000000 22 H 1.783075 0.000000 23 H 4.772380 3.838650 0.000000 24 H 3.492979 2.247722 1.776337 0.000000 25 H 3.769786 3.325783 1.783913 1.783747 0.000000 26 H 6.452814 6.202360 3.780989 5.082267 4.656252 27 H 5.952638 5.455512 2.247796 3.840298 3.280263 28 H 5.948612 5.985233 3.538121 4.803705 3.784217 29 H 5.873163 6.253376 6.147508 6.490476 6.428735 30 H 6.354860 6.587248 5.426095 6.225409 5.846656 31 H 5.638160 6.342851 6.003675 6.439845 5.904414 32 S 7.028589 6.861666 7.463552 7.451346 8.156084 26 27 28 29 30 26 H 0.000000 27 H 1.782615 0.000000 28 H 1.778904 1.782154 0.000000 29 H 3.773873 5.101905 4.465541 0.000000 30 H 2.305257 3.860687 3.026774 1.782330 0.000000 31 H 3.695201 4.841764 3.657593 1.784364 1.785375 32 S 5.866334 6.965381 7.095008 3.393497 4.700964 31 32 31 H 0.000000 32 S 5.150497 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.480779 0.009117 -0.583059 2 16 0 0.940887 -1.797880 -0.470875 3 16 0 3.020622 -1.576557 -0.424264 4 16 0 3.031107 1.575121 -0.380533 5 16 0 0.956124 1.803052 -0.437588 6 8 0 -1.110630 0.031423 -2.158228 7 6 0 -1.070532 0.660801 1.688598 8 6 0 -2.002215 1.175763 0.699146 9 6 0 -2.664957 0.037820 0.108014 10 6 0 -2.066568 -1.160042 0.641079 11 6 0 -1.108886 -0.750498 1.652903 12 6 0 -0.222587 1.472274 2.624648 13 6 0 -2.329978 2.625564 0.483327 14 6 0 -3.746928 0.090279 -0.931699 15 6 0 -2.451974 -2.580559 0.343457 16 6 0 -0.317059 -1.654200 2.551202 17 1 0 -0.171792 2.525623 2.319498 18 1 0 0.805215 1.077078 2.673497 19 1 0 -0.654844 1.424160 3.638817 20 1 0 -1.421665 3.244537 0.538000 21 1 0 -3.027655 2.982125 1.259515 22 1 0 -2.797222 2.789020 -0.498031 23 1 0 -3.690786 -0.775847 -1.606409 24 1 0 -3.665513 0.999229 -1.544441 25 1 0 -4.736358 0.087539 -0.447234 26 1 0 -1.566171 -3.233576 0.327876 27 1 0 -2.957586 -2.662561 -0.629007 28 1 0 -3.136808 -2.963810 1.118335 29 1 0 0.729014 -1.318844 2.631796 30 1 0 -0.318945 -2.690884 2.189092 31 1 0 -0.759965 -1.638006 3.561867 32 16 0 3.314051 -0.021496 0.856887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4194649 0.2333696 0.2123802 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2289.9513376353 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39979 LenP2D= 83376. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.44D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999834 -0.016591 0.003317 0.006805 Ang= -2.09 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20940492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1259. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1238 163. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1259. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1681 837. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.01955 SCF Done: E(RMN15L) = -2534.03386425 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0241 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39979 LenP2D= 83376. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000995534 -0.000293188 -0.001094795 2 16 0.000370605 0.000421077 0.000348898 3 16 -0.000602978 -0.000302961 0.000522273 4 16 -0.000119584 0.000548605 0.000288691 5 16 -0.000430634 0.000015855 -0.000150592 6 8 0.000097384 0.000216297 -0.000097829 7 6 0.000199192 0.000549647 -0.000146309 8 6 -0.000235658 -0.000438310 0.000155773 9 6 0.000141890 -0.000386814 0.001037743 10 6 0.000432829 0.001493092 0.000445046 11 6 0.000889153 -0.001620100 -0.000650828 12 6 -0.000338585 0.000311635 0.000137672 13 6 0.000208834 0.000542322 0.000098639 14 6 0.000408454 0.000314500 -0.000260693 15 6 -0.000033161 -0.000554002 0.000271993 16 6 -0.000205539 -0.000303503 0.000396284 17 1 -0.000015894 -0.000002499 0.000062781 18 1 -0.000102597 -0.000238653 -0.000087296 19 1 -0.000093004 0.000025066 -0.000239563 20 1 0.000210292 -0.000146852 -0.000072650 21 1 0.000046526 -0.000076549 -0.000162425 22 1 -0.000100949 0.000034088 -0.000033917 23 1 -0.000047444 -0.000011587 -0.000018281 24 1 0.000041393 -0.000004503 -0.000037387 25 1 -0.000180467 -0.000086395 -0.000160741 26 1 0.000200422 0.000334147 0.000123709 27 1 0.000040880 0.000138409 -0.000018564 28 1 -0.000188979 0.000117400 -0.000141067 29 1 0.000424014 0.000045517 -0.000142394 30 1 0.000100334 0.000010981 -0.000046746 31 1 -0.000066470 -0.000093548 -0.000103809 32 16 -0.000054728 -0.000559171 -0.000223617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620100 RMS 0.000398318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031191 RMS 0.000225547 Search for a local minimum. Step number 33 out of a maximum of 192 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 27 26 30 31 32 33 DE= -4.60D-05 DEPred=-2.06D-04 R= 2.23D-01 Trust test= 2.23D-01 RLast= 2.64D-01 DXMaxT set to 2.02D+00 ITU= 0 0 1 -1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00116 0.00160 0.00448 0.00700 Eigenvalues --- 0.00746 0.00908 0.00974 0.01790 0.01984 Eigenvalues --- 0.02274 0.02904 0.03620 0.03977 0.04092 Eigenvalues --- 0.04422 0.04714 0.04822 0.05210 0.05255 Eigenvalues --- 0.05499 0.05745 0.05764 0.05782 0.05857 Eigenvalues --- 0.05872 0.05929 0.05948 0.05990 0.06029 Eigenvalues --- 0.06078 0.06798 0.07985 0.09063 0.09492 Eigenvalues --- 0.09977 0.12405 0.13130 0.15569 0.15854 Eigenvalues --- 0.15946 0.15984 0.15997 0.16002 0.16009 Eigenvalues --- 0.16010 0.16017 0.16025 0.16040 0.16059 Eigenvalues --- 0.16081 0.16084 0.16224 0.16432 0.17878 Eigenvalues --- 0.19287 0.20189 0.20855 0.22013 0.22295 Eigenvalues --- 0.23091 0.23723 0.24334 0.31076 0.31972 Eigenvalues --- 0.32593 0.33010 0.33236 0.33510 0.33617 Eigenvalues --- 0.34974 0.37161 0.37717 0.38235 0.44579 Eigenvalues --- 0.51765 0.57449 0.57538 0.57578 0.57609 Eigenvalues --- 0.57654 0.57712 0.57778 0.57846 0.57863 Eigenvalues --- 0.57920 0.57942 0.57956 0.58024 0.58222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 RFO step: Lambda=-1.79538024D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.46360 0.47219 0.06422 Iteration 1 RMS(Cart)= 0.02444930 RMS(Int)= 0.00022101 Iteration 2 RMS(Cart)= 0.00030063 RMS(Int)= 0.00002912 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35005 0.00003 0.00336 0.00244 0.00580 4.35584 R2 4.35214 -0.00050 -0.00069 -0.00129 -0.00198 4.35016 R3 3.20606 -0.00019 -0.00111 0.00003 -0.00108 3.20498 R4 4.60292 0.00041 0.01261 0.00182 0.01448 4.61740 R5 4.35863 -0.00002 -0.00561 0.00454 -0.00102 4.35761 R6 4.32951 -0.00064 -0.01490 -0.00261 -0.01750 4.31201 R7 4.38326 -0.00077 -0.01205 -0.00771 -0.01979 4.36347 R8 4.61769 -0.00043 0.00607 -0.00486 0.00119 4.61888 R9 3.95330 -0.00090 -0.00371 -0.00355 -0.00726 3.94604 R10 3.84765 0.00020 0.00466 -0.00200 0.00267 3.85032 R11 3.94621 0.00008 0.00241 0.00023 0.00264 3.94885 R12 3.85451 -0.00037 -0.00570 0.00541 -0.00028 3.85422 R13 2.74644 -0.00003 -0.00064 0.00176 0.00106 2.74750 R14 2.66881 -0.00103 -0.00280 -0.00107 -0.00387 2.66494 R15 2.83691 -0.00027 -0.00083 -0.00099 -0.00182 2.83509 R16 2.72775 0.00030 0.00194 -0.00113 0.00081 2.72855 R17 2.83832 -0.00016 -0.00033 0.00031 -0.00002 2.83830 R18 2.72350 0.00057 0.00140 0.00177 0.00313 2.72663 R19 2.83737 -0.00054 0.00003 -0.00030 -0.00026 2.83710 R20 2.74412 0.00026 0.00285 -0.00057 0.00228 2.74640 R21 2.83773 0.00012 -0.00007 0.00040 0.00033 2.83806 R22 2.83497 -0.00036 0.00011 -0.00012 -0.00000 2.83497 R23 2.07461 -0.00001 -0.00058 0.00071 0.00013 2.07474 R24 2.08294 -0.00026 -0.00068 0.00025 -0.00043 2.08251 R25 2.08530 0.00026 -0.00024 0.00087 0.00063 2.08594 R26 2.07969 0.00021 -0.00001 0.00075 0.00074 2.08043 R27 2.08415 0.00014 -0.00023 0.00070 0.00047 2.08462 R28 2.07706 -0.00004 -0.00001 0.00014 0.00013 2.07719 R29 2.07746 -0.00000 -0.00033 0.00049 0.00016 2.07762 R30 2.07721 0.00002 -0.00091 0.00121 0.00031 2.07752 R31 2.08186 0.00024 0.00013 0.00034 0.00047 2.08233 R32 2.07983 0.00040 -0.00017 0.00112 0.00095 2.08078 R33 2.07703 -0.00008 -0.00075 0.00063 -0.00012 2.07690 R34 2.08412 0.00023 -0.00020 0.00076 0.00056 2.08467 R35 2.08147 0.00043 0.00083 0.00004 0.00087 2.08234 R36 2.07512 -0.00006 -0.00105 0.00107 0.00002 2.07514 R37 2.08545 0.00013 -0.00007 0.00047 0.00040 2.08585 A1 1.79574 0.00019 0.00521 -0.00397 0.00129 1.79703 A2 1.85964 -0.00038 -0.00311 -0.00269 -0.00582 1.85382 A3 1.89031 0.00028 0.00729 0.00615 0.01345 1.90376 A4 2.46124 0.00019 0.00043 0.00459 0.00505 2.46629 A5 2.19433 -0.00006 -0.01572 0.00049 -0.01521 2.17913 A6 1.57163 -0.00025 -0.01556 0.00029 -0.01524 1.55640 A7 1.44056 0.00031 -0.00009 0.00426 0.00413 1.44469 A8 1.85462 -0.00003 -0.00134 0.00032 -0.00105 1.85358 A9 1.45428 0.00003 -0.00841 0.00093 -0.00751 1.44677 A10 1.55324 -0.00003 0.00220 0.00574 0.00787 1.56111 A11 2.17243 0.00007 0.00729 0.00582 0.01311 2.18554 A12 2.47485 0.00013 -0.00902 0.00142 -0.00761 2.46724 A13 1.92273 -0.00020 -0.01705 -0.00210 -0.01918 1.90356 A14 2.45354 0.00007 -0.00085 -0.00247 -0.00326 2.45028 A15 1.83858 0.00012 -0.00141 -0.00297 -0.00439 1.83419 A16 1.49669 -0.00001 0.00868 -0.00143 0.00719 1.50388 A17 1.81605 0.00009 0.01845 0.00190 0.02033 1.83638 A18 2.43137 0.00020 0.01791 0.00231 0.02025 2.45162 A19 1.02921 0.00008 -0.00021 0.00078 0.00056 1.02978 A20 1.02058 0.00010 0.00017 0.00053 0.00069 1.02127 A21 1.05939 0.00026 0.00334 -0.00006 0.00327 1.06267 A22 1.02278 -0.00015 -0.00051 -0.00012 -0.00063 1.02215 A23 1.02726 0.00009 0.00072 0.00151 0.00223 1.02949 A24 2.13177 0.00006 -0.00469 0.00241 -0.00227 2.12950 A25 1.81119 -0.00035 -0.00182 0.00137 -0.00042 1.81078 A26 1.81301 -0.00002 0.00165 -0.00411 -0.00246 1.81055 A27 2.13726 -0.00045 -0.00490 0.00397 -0.00093 2.13633 A28 2.20108 0.00041 0.00682 0.00389 0.01070 2.21178 A29 1.89596 0.00002 0.00100 -0.00102 -0.00001 1.89595 A30 2.20814 0.00004 0.00368 -0.00529 -0.00161 2.20653 A31 2.17884 -0.00006 -0.00465 0.00622 0.00155 2.18040 A32 2.15593 0.00011 -0.00103 -0.00189 -0.00295 2.15297 A33 1.86900 0.00001 -0.00096 0.00145 0.00049 1.86949 A34 2.18920 -0.00018 -0.00585 0.00437 -0.00148 2.18773 A35 2.21670 0.00017 0.00658 -0.00501 0.00156 2.21826 A36 2.06980 -0.00005 -0.00544 0.00731 0.00187 2.07167 A37 1.88928 -0.00009 0.00056 -0.00149 -0.00090 1.88838 A38 2.19801 -0.00005 -0.00496 0.00401 -0.00096 2.19705 A39 2.19488 0.00014 0.00417 -0.00208 0.00208 2.19697 A40 2.15039 -0.00021 -0.00029 0.00386 0.00359 2.15398 A41 1.87249 -0.00052 -0.00237 0.00069 -0.00169 1.87080 A42 2.22228 0.00004 -0.00193 0.00259 0.00064 2.22292 A43 2.18237 0.00048 0.00369 -0.00395 -0.00026 2.18210 A44 2.21367 0.00000 0.00091 -0.00147 -0.00059 2.21308 A45 1.89374 0.00056 0.00119 0.00057 0.00176 1.89550 A46 2.18035 -0.00031 -0.00019 0.00110 0.00087 2.18123 A47 2.20860 -0.00026 -0.00091 -0.00165 -0.00251 2.20608 A48 1.95138 -0.00012 0.00247 -0.00287 -0.00040 1.95097 A49 1.93962 0.00014 -0.00145 0.00208 0.00064 1.94026 A50 1.90522 0.00004 -0.00141 0.00101 -0.00040 1.90482 A51 1.88934 -0.00002 -0.00018 0.00061 0.00042 1.88976 A52 1.89169 0.00003 0.00001 -0.00057 -0.00056 1.89113 A53 1.88483 -0.00008 0.00055 -0.00024 0.00031 1.88514 A54 1.93441 0.00024 -0.00210 0.00287 0.00077 1.93517 A55 1.92729 0.00005 0.00088 0.00043 0.00131 1.92860 A56 1.94401 -0.00013 0.00162 -0.00271 -0.00108 1.94293 A57 1.88106 -0.00015 0.00042 -0.00127 -0.00085 1.88021 A58 1.88764 -0.00002 -0.00048 0.00053 0.00005 1.88769 A59 1.88743 0.00001 -0.00036 0.00012 -0.00024 1.88719 A60 1.93978 0.00006 -0.00048 0.00258 0.00211 1.94189 A61 1.94070 -0.00006 -0.00339 0.00404 0.00065 1.94134 A62 1.92047 -0.00009 0.00243 -0.00519 -0.00276 1.91770 A63 1.88135 0.00003 -0.00124 0.00214 0.00091 1.88225 A64 1.88999 0.00001 0.00119 -0.00162 -0.00043 1.88956 A65 1.88990 0.00005 0.00157 -0.00206 -0.00050 1.88940 A66 1.93640 -0.00014 0.00086 -0.00134 -0.00048 1.93591 A67 1.94335 0.00010 -0.00092 0.00132 0.00040 1.94375 A68 1.92713 0.00011 0.00053 -0.00056 -0.00003 1.92710 A69 1.88962 -0.00006 -0.00042 0.00016 -0.00026 1.88936 A70 1.87919 -0.00000 -0.00060 -0.00032 -0.00092 1.87828 A71 1.88606 -0.00002 0.00053 0.00075 0.00128 1.88734 A72 1.94086 -0.00010 -0.00053 0.00116 0.00064 1.94150 A73 1.95016 0.00014 -0.00034 -0.00021 -0.00055 1.94961 A74 1.90467 -0.00014 0.00092 -0.00083 0.00009 1.90476 A75 1.88935 0.00001 -0.00018 0.00017 -0.00001 1.88934 A76 1.88565 0.00005 -0.00061 0.00011 -0.00050 1.88515 A77 1.89142 0.00004 0.00075 -0.00043 0.00032 1.89174 A78 1.76819 -0.00019 -0.00017 -0.00170 -0.00186 1.76633 D1 -0.08042 0.00009 0.00001 0.00693 0.00694 -0.07348 D2 1.86688 0.00000 -0.00048 0.00468 0.00420 1.87108 D3 -1.60129 -0.00006 0.00580 0.00589 0.01175 -1.58954 D4 -1.90816 -0.00023 -0.01098 -0.00001 -0.01106 -1.91922 D5 -2.72664 -0.00033 0.00230 0.00098 0.00329 -2.72335 D6 -2.58916 -0.00001 0.01389 0.00654 0.02040 -2.56876 D7 -1.98401 0.00025 0.01789 0.00801 0.02590 -1.95810 D8 0.07243 -0.00017 -0.00602 -0.00144 -0.00749 0.06494 D9 -1.87860 0.00019 -0.00420 0.00301 -0.00121 -1.87981 D10 1.94545 0.00011 -0.00054 0.00527 0.00474 1.95019 D11 2.55984 0.00007 -0.00329 0.00438 0.00109 2.56093 D12 2.72688 0.00019 -0.01703 0.00245 -0.01449 2.71239 D13 1.93970 -0.00025 -0.03078 -0.00561 -0.03650 1.90320 D14 1.58530 0.00020 -0.00800 0.00133 -0.00659 1.57871 D15 1.38719 0.00018 0.01813 0.01068 0.02877 1.41596 D16 -0.38275 -0.00002 0.01574 0.01491 0.03057 -0.35218 D17 -2.25992 -0.00004 0.02843 0.01389 0.04230 -2.21762 D18 -2.77985 -0.00003 -0.00388 0.00817 0.00433 -2.77551 D19 2.75467 -0.00028 -0.00673 0.00702 0.00034 2.75501 D20 2.68267 0.00019 0.02690 0.01372 0.04070 2.72337 D21 0.77246 -0.00017 0.01524 0.01084 0.02602 0.79848 D22 -1.08797 -0.00014 0.01611 0.00908 0.02519 -1.06278 D23 -2.79392 -0.00023 -0.00667 0.00531 -0.00135 -2.79527 D24 2.77081 -0.00035 -0.00664 0.00445 -0.00222 2.76858 D25 -1.89457 0.00038 0.01420 0.01276 0.02695 -1.86763 D26 1.84393 -0.00014 0.01976 0.00862 0.02834 1.87227 D27 -0.02072 -0.00011 0.01418 0.00846 0.02272 0.00200 D28 2.79898 -0.00008 -0.00457 0.00409 -0.00047 2.79851 D29 -2.79469 -0.00039 -0.00687 0.00356 -0.00331 -2.79800 D30 -0.81335 0.00038 0.01424 0.01104 0.02515 -0.78820 D31 -2.75428 0.00033 0.03022 0.01666 0.04702 -2.70726 D32 1.05569 -0.00008 0.00792 0.00848 0.01646 1.07215 D33 -2.76098 -0.00009 -0.00493 0.00399 -0.00097 -2.76195 D34 2.79966 0.00005 -0.00271 0.00404 0.00129 2.80095 D35 0.33237 0.00052 0.02229 0.00313 0.02535 0.35772 D36 -1.43116 0.00020 0.01569 0.00576 0.02141 -1.40975 D37 2.19562 0.00034 0.02130 0.00446 0.02570 2.22131 D38 -2.75335 0.00016 0.00101 -0.00309 -0.00204 -2.75539 D39 2.77763 0.00000 -0.00133 -0.00222 -0.00349 2.77414 D40 0.74140 0.00002 0.00302 -0.00569 -0.00267 0.73873 D41 -1.44943 -0.00032 -0.00605 0.00065 -0.00540 -1.45483 D42 -0.72422 -0.00011 0.00576 -0.00231 0.00348 -0.72074 D43 1.44010 0.00056 0.00144 0.00151 0.00298 1.44308 D44 0.05345 0.00009 0.00470 -0.00188 0.00283 0.05627 D45 3.06485 0.00009 0.00357 0.00396 0.00751 3.07236 D46 -3.06538 0.00019 0.00334 0.00224 0.00560 -3.05978 D47 -0.05397 0.00019 0.00221 0.00808 0.01028 -0.04369 D48 -0.00097 0.00002 -0.00177 0.00093 -0.00085 -0.00182 D49 -3.11049 -0.00003 -0.00524 0.00021 -0.00504 -3.11554 D50 3.11833 -0.00008 -0.00033 -0.00330 -0.00362 3.11471 D51 0.00881 -0.00013 -0.00380 -0.00401 -0.00781 0.00099 D52 1.25541 0.00005 0.00124 -0.02998 -0.02878 1.22663 D53 -0.85788 0.00005 0.00078 -0.03023 -0.02949 -0.88736 D54 -2.93492 0.00004 0.00188 -0.03184 -0.03000 -2.96491 D55 -0.26267 -0.00008 0.00224 -0.03047 -0.02821 -0.29088 D56 -2.37596 -0.00008 0.00178 -0.03072 -0.02892 -2.40488 D57 1.83019 -0.00009 0.00288 -0.03233 -0.02943 1.80076 D58 2.90521 0.00004 0.00059 -0.02559 -0.02498 2.88023 D59 0.79192 0.00004 0.00013 -0.02584 -0.02568 0.76624 D60 -1.28512 0.00002 0.00123 -0.02745 -0.02620 -1.31131 D61 -0.08558 -0.00015 -0.00588 0.00224 -0.00363 -0.08921 D62 3.10222 -0.00012 -0.00143 -0.00774 -0.00914 3.09308 D63 -3.09432 -0.00012 -0.00347 -0.00464 -0.00812 -3.10244 D64 0.09348 -0.00008 0.00097 -0.01462 -0.01363 0.07985 D65 -0.98808 -0.00011 -0.00117 0.00514 0.00397 -0.98411 D66 -3.07131 -0.00011 -0.00091 0.00459 0.00369 -3.06761 D67 1.11443 -0.00007 -0.00211 0.00593 0.00383 1.11826 D68 0.72538 0.00009 0.00345 0.00551 0.00895 0.73433 D69 -1.35785 0.00010 0.00371 0.00497 0.00867 -1.34917 D70 2.82789 0.00014 0.00250 0.00631 0.00881 2.83670 D71 -2.57224 0.00008 0.00124 0.01319 0.01442 -2.55782 D72 1.62772 0.00008 0.00150 0.01264 0.01414 1.64186 D73 -0.46973 0.00012 0.00029 0.01399 0.01427 -0.45545 D74 0.08516 0.00013 0.00474 -0.00171 0.00302 0.08818 D75 3.11260 0.00018 -0.00037 -0.00834 -0.00874 3.10387 D76 -3.10253 0.00009 -0.00006 0.00845 0.00843 -3.09411 D77 -0.07509 0.00014 -0.00516 0.00182 -0.00333 -0.07842 D78 1.03759 -0.00009 0.01684 -0.01781 -0.00094 1.03665 D79 -1.05835 -0.00013 0.02098 -0.02497 -0.00395 -1.06230 D80 3.13097 -0.00010 0.01962 -0.02158 -0.00193 3.12904 D81 2.57539 0.00006 0.01345 -0.00692 0.00652 2.58191 D82 0.47945 0.00002 0.01759 -0.01407 0.00351 0.48296 D83 -1.61441 0.00005 0.01623 -0.01068 0.00553 -1.60888 D84 -0.51212 0.00010 0.01883 -0.01866 0.00016 -0.51196 D85 -2.60806 0.00006 0.02297 -0.02581 -0.00285 -2.61091 D86 1.58127 0.00010 0.02161 -0.02242 -0.00083 1.58043 D87 -0.05203 -0.00010 -0.00184 0.00046 -0.00138 -0.05340 D88 3.05684 -0.00005 0.00172 0.00126 0.00297 3.05981 D89 -3.08277 -0.00012 0.00360 0.00637 0.00996 -3.07281 D90 0.02610 -0.00006 0.00716 0.00717 0.01430 0.04040 D91 0.95011 0.00012 0.00364 -0.01677 -0.01314 0.93697 D92 -1.15581 0.00022 0.00420 -0.01695 -0.01276 -1.16857 D93 3.03219 0.00010 0.00378 -0.01838 -0.01461 3.01757 D94 2.52363 -0.00012 -0.00090 -0.01044 -0.01134 2.51229 D95 0.41771 -0.00002 -0.00034 -0.01062 -0.01096 0.40675 D96 -1.67748 -0.00014 -0.00076 -0.01206 -0.01281 -1.69029 D97 -0.75119 -0.00013 -0.00735 -0.01779 -0.02514 -0.77633 D98 -2.85711 -0.00003 -0.00679 -0.01797 -0.02475 -2.88187 D99 1.33089 -0.00015 -0.00721 -0.01941 -0.02661 1.30428 D100 0.85683 0.00035 0.00024 0.00098 0.00121 0.85803 D101 -1.25651 0.00031 0.00107 0.00008 0.00115 -1.25536 D102 2.93529 0.00026 -0.00025 0.00130 0.00103 2.93632 D103 -0.78827 -0.00002 -0.00509 -0.00231 -0.00740 -0.79567 D104 -2.90160 -0.00006 -0.00425 -0.00321 -0.00746 -2.90906 D105 1.29019 -0.00010 -0.00558 -0.00199 -0.00757 1.28262 D106 2.39117 -0.00009 -0.00922 -0.00321 -0.01243 2.37875 D107 0.27784 -0.00013 -0.00838 -0.00411 -0.01248 0.26536 D108 -1.81355 -0.00018 -0.00971 -0.00289 -0.01260 -1.82615 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.117268 0.001800 NO RMS Displacement 0.024510 0.001200 NO Predicted change in Energy=-9.137848D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.155093 -2.268238 10.885747 2 16 0 1.234507 0.001505 11.279510 3 16 0 3.010878 1.089146 11.131402 4 16 0 4.817469 -1.311632 10.183484 5 16 0 3.302800 -2.750920 10.212249 6 8 0 0.957260 -3.005088 12.400455 7 6 0 0.652649 -2.652240 8.525574 8 6 0 0.356151 -3.803773 9.362191 9 6 0 -0.712032 -3.417565 10.253618 10 6 0 -0.982890 -2.014881 10.051157 11 6 0 -0.153920 -1.573073 8.942198 12 6 0 1.623712 -2.607767 7.382834 13 6 0 0.940319 -5.176676 9.189616 14 6 0 -1.385189 -4.307648 11.257913 15 6 0 -2.039485 -1.184572 10.721756 16 6 0 -0.167154 -0.214015 8.307069 17 1 0 2.319405 -3.456804 7.406087 18 1 0 2.213664 -1.677086 7.397920 19 1 0 1.064902 -2.642244 6.431529 20 1 0 2.015827 -5.119588 8.961503 21 1 0 0.447548 -5.704146 8.355433 22 1 0 0.814626 -5.781672 10.098698 23 1 0 -1.709253 -3.738600 12.141041 24 1 0 -0.709315 -5.104424 11.599917 25 1 0 -2.272878 -4.778511 10.805661 26 1 0 -1.676087 -0.162151 10.908898 27 1 0 -2.343494 -1.623102 11.682580 28 1 0 -2.933929 -1.108864 10.080507 29 1 0 0.856298 0.151021 8.123931 30 1 0 -0.687836 0.522114 8.933861 31 1 0 -0.687171 -0.273837 7.335298 32 16 0 3.891932 0.350869 9.449110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.305014 0.000000 3 S 3.843997 2.088156 0.000000 4 S 3.849840 3.970292 3.150564 0.000000 5 S 2.302004 3.604542 3.959314 2.089641 0.000000 6 O 1.696003 3.220711 4.752957 4.762769 3.217826 7 C 2.443424 3.868472 5.133181 4.678848 3.142913 8 C 2.305948 4.350604 5.841090 5.175775 3.242504 9 C 2.281819 4.065896 5.911092 5.917369 4.070013 10 C 2.309047 3.239060 5.172242 5.844333 4.351418 11 C 2.444207 3.141664 4.679313 5.130677 3.866427 12 C 3.550391 4.705727 5.444553 4.441136 3.293237 13 C 3.373721 5.591758 6.878828 5.564048 3.537143 14 C 3.278831 5.043022 6.961810 6.971620 5.049164 15 C 3.377358 3.526597 5.553716 6.879222 5.590442 16 C 3.552147 3.293403 4.446905 5.438029 4.701720 17 H 3.856986 5.304744 5.917919 4.307670 3.056122 18 H 3.692556 4.340870 4.714496 3.830499 3.203089 19 H 4.470802 5.524590 6.308637 5.470782 4.394751 20 H 3.545951 5.675315 6.651839 4.882925 2.971742 21 H 4.325340 6.459410 7.773382 6.460043 4.507967 22 H 3.616570 5.917411 7.286847 6.000933 3.922927 23 H 3.455750 4.836977 6.826869 7.233277 5.460442 24 H 3.468430 5.472807 7.240142 6.851050 4.854036 25 H 4.249573 5.947674 7.902758 7.917031 5.962503 26 H 3.528699 2.938655 4.856222 6.634290 5.654764 27 H 3.645717 3.950177 6.027386 7.322820 5.942598 28 H 4.325813 4.477319 6.424668 7.754734 6.450619 29 H 3.683710 3.181679 3.816697 4.698084 4.332171 30 H 3.871991 3.077094 4.339493 5.935703 5.317161 31 H 4.469592 4.396074 5.472083 6.284126 5.507508 32 S 4.051412 3.245663 2.037502 2.039567 3.248161 6 7 8 9 10 6 O 0.000000 7 C 3.902818 0.000000 8 C 3.198480 1.453914 0.000000 9 C 2.750560 2.331140 1.443889 0.000000 10 C 3.203730 2.325643 2.338341 1.442871 0.000000 11 C 3.904475 1.410223 2.326497 2.330979 1.453333 12 C 5.077257 1.500265 2.637232 3.788519 3.777014 13 C 3.876283 2.626115 1.501964 2.637582 3.799728 14 C 2.913612 3.789305 2.622960 1.501331 2.622000 15 C 3.887516 3.771584 3.801013 2.639610 1.501835 16 C 5.080374 2.581620 3.778027 3.787965 2.636358 17 H 5.196460 2.163018 2.793044 4.159277 4.469976 18 H 5.326115 2.158541 3.439697 4.443420 4.167940 19 H 5.980913 2.134263 3.231139 4.285672 4.205799 20 H 4.173495 2.852384 2.155561 3.465207 4.451837 21 H 4.889470 3.063518 2.152518 3.190013 4.304916 22 H 3.609411 3.506323 2.159798 2.818455 4.173971 23 H 2.777701 4.453130 3.462969 2.158675 2.804715 24 H 2.797417 4.161699 2.798987 2.158245 3.466811 25 H 4.015244 4.275340 3.153651 2.143167 3.141814 26 H 4.152294 4.159782 4.447888 3.457819 2.156119 27 H 3.649685 4.472436 4.174639 2.814906 2.160156 28 H 4.911128 4.202781 4.313136 3.208877 2.151345 29 H 5.316002 2.839201 4.174186 4.441851 3.433358 30 H 5.211983 3.469888 4.470646 4.154927 2.787787 31 H 5.984956 2.978032 4.202054 4.289550 3.239533 32 S 5.346512 4.512708 5.456221 6.003734 5.451892 11 12 13 14 15 11 C 0.000000 12 C 2.581120 0.000000 13 C 3.774192 3.214152 0.000000 14 C 3.788992 5.192236 3.231262 0.000000 15 C 2.621663 5.156830 5.211868 3.235609 0.000000 16 C 1.500201 3.129131 5.160754 5.191235 3.205981 17 H 3.467767 1.097903 2.835632 5.411517 5.929301 18 H 2.828615 1.102016 4.132640 5.896707 5.420307 19 H 2.988663 1.103829 3.747787 5.663082 5.492547 20 H 4.157636 2.992522 1.100914 4.183259 5.918479 21 H 4.215663 3.452082 1.103136 3.705876 5.675505 22 H 4.470780 4.254904 1.099204 2.890625 5.446786 23 H 4.164273 5.918444 4.218911 1.099431 2.940490 24 H 4.454478 5.427716 2.921654 1.099375 4.231520 25 H 4.270516 5.622391 3.618670 1.101923 3.602486 26 H 2.859301 5.413210 5.911596 4.170321 1.101102 27 H 3.508052 5.932630 5.442994 2.881923 1.099051 28 H 3.039686 5.504202 5.687757 3.743942 1.103161 29 H 2.159306 2.957881 5.433884 5.892864 4.113157 30 H 2.162163 4.188687 5.932327 5.405009 2.817144 31 H 2.134127 3.284763 5.488629 5.669724 3.758495 32 S 4.508595 4.262376 6.271611 7.267844 6.257708 16 17 18 19 20 16 C 0.000000 17 H 4.184546 0.000000 18 H 2.938609 1.782875 0.000000 19 H 3.306344 1.785231 1.784684 0.000000 20 H 5.409097 2.297026 3.786126 3.666369 0.000000 21 H 5.524648 3.075004 4.500357 3.668484 1.780036 22 H 5.930652 3.862580 5.108732 4.833919 1.781699 23 H 5.431401 6.223286 6.491250 6.441775 5.088498 24 H 5.920548 5.429181 6.160133 5.993531 3.793133 25 H 5.613524 5.864561 6.431220 5.902325 4.680838 26 H 3.008169 6.252070 5.454554 5.806093 6.480645 27 H 4.256295 6.587373 6.255311 6.342661 6.215573 28 H 3.406007 6.345302 5.832398 5.626450 6.468243 29 H 1.101928 3.958836 2.389876 3.272624 5.461259 30 H 1.098118 5.216261 3.951493 4.398513 6.256146 31 H 1.103782 4.379016 3.223022 3.081543 5.782044 32 S 4.254355 4.598387 3.337149 5.104569 5.803743 21 22 23 24 25 21 H 0.000000 22 H 1.783179 0.000000 23 H 4.779748 3.836049 0.000000 24 H 3.496380 2.243818 1.777123 0.000000 25 H 3.776392 3.322471 1.783908 1.783758 0.000000 26 H 6.460938 6.199927 3.782891 5.083131 4.655921 27 H 5.959424 5.456749 2.255611 3.846685 3.275756 28 H 5.960443 5.990587 3.558251 4.818923 3.798571 29 H 5.873981 6.252863 6.152104 6.492560 6.425240 30 H 6.355312 6.584221 5.429824 6.226255 5.840601 31 H 5.640613 6.342556 6.012022 6.443760 5.903386 32 S 7.051462 6.892013 7.439323 7.453702 8.133613 26 27 28 29 30 26 H 0.000000 27 H 1.782805 0.000000 28 H 1.778951 1.783169 0.000000 29 H 3.777180 5.103936 4.447620 0.000000 30 H 2.312062 3.859872 3.003302 1.782708 0.000000 31 H 3.709588 4.843839 3.644361 1.784584 1.785761 32 S 5.779014 6.911258 7.008699 3.318300 4.611842 31 32 31 H 0.000000 32 S 5.081992 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.483756 0.001810 -0.586199 2 16 0 0.943732 -1.803691 -0.461565 3 16 0 3.018475 -1.572950 -0.410644 4 16 0 3.023585 1.577568 -0.394341 5 16 0 0.946975 1.800849 -0.460943 6 8 0 -1.109020 0.003298 -2.162737 7 6 0 -1.080573 0.705695 1.676249 8 6 0 -2.024607 1.168184 0.671873 9 6 0 -2.656346 -0.002925 0.111318 10 6 0 -2.022490 -1.170154 0.674951 11 6 0 -1.078338 -0.704526 1.676921 12 6 0 -0.262496 1.566392 2.593173 13 6 0 -2.385101 2.603195 0.413640 14 6 0 -3.745320 -0.005720 -0.922183 15 6 0 -2.373594 -2.608650 0.424030 16 6 0 -0.258956 -1.562737 2.594902 17 1 0 -0.220811 2.607043 2.245754 18 1 0 0.769333 1.188830 2.678110 19 1 0 -0.714440 1.553975 3.600164 20 1 0 -1.489907 3.243463 0.440015 21 1 0 -3.083756 2.970705 1.184176 22 1 0 -2.864162 2.724479 -0.568216 23 1 0 -3.673414 -0.887628 -1.574728 24 1 0 -3.692678 0.889316 -1.558396 25 1 0 -4.730341 -0.020819 -0.428484 26 1 0 -1.469564 -3.237073 0.408556 27 1 0 -2.895085 -2.732085 -0.535514 28 1 0 -3.031228 -2.989375 1.223736 29 1 0 0.779957 -1.200940 2.658203 30 1 0 -0.239068 -2.609159 2.262534 31 1 0 -0.694969 -1.527496 3.608305 32 16 0 3.300419 -0.006018 0.860829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4183533 0.2340407 0.2131409 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2291.2202971548 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39988 LenP2D= 83400. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.45D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.011143 -0.000696 -0.004869 Ang= 1.40 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20798067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2015. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1595 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2015. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2024 338. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.01954 SCF Done: E(RMN15L) = -2534.03396248 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0241 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39988 LenP2D= 83400. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000452077 0.000607434 -0.000185903 2 16 0.000111562 -0.000274123 -0.000046452 3 16 0.000012852 0.000009385 0.000066484 4 16 -0.000407670 0.000488166 0.000023961 5 16 0.000066949 -0.000208009 -0.000322762 6 8 -0.000031304 -0.000044738 0.000054411 7 6 -0.000002438 -0.000310580 0.000117213 8 6 -0.000088717 -0.000030124 -0.000089160 9 6 0.000061816 -0.000163002 0.000244862 10 6 0.000017821 0.000527798 0.000248574 11 6 0.000147949 -0.000597100 -0.000059245 12 6 -0.000115571 0.000081551 0.000114113 13 6 0.000174172 0.000261796 0.000060425 14 6 0.000126312 0.000177837 -0.000187789 15 6 0.000008724 -0.000183617 0.000077667 16 6 -0.000018800 0.000002492 0.000107579 17 1 0.000002099 0.000009346 -0.000014407 18 1 0.000021251 -0.000015902 0.000052292 19 1 -0.000019231 0.000047448 -0.000010186 20 1 0.000080126 -0.000020329 0.000000506 21 1 0.000052169 0.000009754 -0.000060191 22 1 -0.000017647 0.000006082 -0.000103119 23 1 0.000083057 0.000045954 -0.000087061 24 1 0.000002880 0.000155016 -0.000020182 25 1 -0.000115398 -0.000093406 -0.000025901 26 1 -0.000012354 0.000027094 0.000042284 27 1 0.000004503 0.000034718 -0.000028675 28 1 -0.000019382 0.000001352 -0.000028038 29 1 0.000032399 -0.000035266 -0.000016087 30 1 0.000057812 -0.000023392 -0.000058170 31 1 0.000003366 0.000014922 -0.000016280 32 16 0.000232766 -0.000508555 0.000149237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607434 RMS 0.000174436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583472 RMS 0.000089775 Search for a local minimum. Step number 34 out of a maximum of 192 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 30 31 32 33 34 DE= -9.82D-05 DEPred=-9.14D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 3.3941D+00 5.4518D-01 Trust test= 1.07D+00 RLast= 1.82D-01 DXMaxT set to 2.02D+00 ITU= 1 0 0 1 -1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00129 0.00228 0.00452 0.00681 Eigenvalues --- 0.00703 0.00909 0.00998 0.01807 0.01977 Eigenvalues --- 0.02184 0.02891 0.03528 0.03929 0.04130 Eigenvalues --- 0.04529 0.04750 0.04809 0.05212 0.05374 Eigenvalues --- 0.05475 0.05748 0.05762 0.05790 0.05856 Eigenvalues --- 0.05875 0.05912 0.05947 0.05969 0.06024 Eigenvalues --- 0.06061 0.06963 0.07883 0.09035 0.09390 Eigenvalues --- 0.09961 0.12318 0.13168 0.15624 0.15860 Eigenvalues --- 0.15953 0.15986 0.15999 0.16002 0.16006 Eigenvalues --- 0.16009 0.16020 0.16028 0.16048 0.16051 Eigenvalues --- 0.16076 0.16137 0.16269 0.16444 0.17838 Eigenvalues --- 0.19273 0.20026 0.20872 0.22037 0.22223 Eigenvalues --- 0.23120 0.23712 0.24100 0.31048 0.31979 Eigenvalues --- 0.32602 0.32978 0.33203 0.33488 0.33557 Eigenvalues --- 0.34997 0.36755 0.38003 0.38354 0.44322 Eigenvalues --- 0.51744 0.57482 0.57531 0.57575 0.57607 Eigenvalues --- 0.57653 0.57714 0.57778 0.57848 0.57865 Eigenvalues --- 0.57906 0.57932 0.57943 0.58066 0.58219 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 RFO step: Lambda=-3.02069462D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.20310 0.24018 0.45254 0.10419 Iteration 1 RMS(Cart)= 0.00916963 RMS(Int)= 0.00008528 Iteration 2 RMS(Cart)= 0.00008360 RMS(Int)= 0.00002994 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35584 -0.00029 -0.00081 0.00036 -0.00044 4.35540 R2 4.35016 0.00005 0.00035 0.00054 0.00088 4.35103 R3 3.20498 0.00007 -0.00030 0.00044 0.00014 3.20512 R4 4.61740 -0.00005 0.00074 -0.00196 -0.00118 4.61623 R5 4.35761 -0.00011 -0.00481 0.00346 -0.00130 4.35631 R6 4.31201 -0.00021 -0.00102 0.00120 0.00021 4.31222 R7 4.36347 -0.00007 0.00318 -0.00409 -0.00089 4.36257 R8 4.61888 -0.00016 0.00442 -0.00508 -0.00065 4.61823 R9 3.94604 -0.00006 0.00125 -0.00141 -0.00015 3.94589 R10 3.85032 -0.00001 0.00288 -0.00200 0.00089 3.85121 R11 3.94885 -0.00007 0.00067 -0.00141 -0.00075 3.94810 R12 3.85422 -0.00058 -0.00563 0.00392 -0.00171 3.85252 R13 2.74750 -0.00033 -0.00141 0.00013 -0.00132 2.74618 R14 2.66494 -0.00022 0.00014 -0.00039 -0.00029 2.66464 R15 2.83509 -0.00018 0.00055 -0.00045 0.00010 2.83519 R16 2.72855 0.00012 0.00134 -0.00116 0.00013 2.72868 R17 2.83830 -0.00011 -0.00033 -0.00014 -0.00048 2.83782 R18 2.72663 0.00005 -0.00102 0.00110 0.00002 2.72665 R19 2.83710 -0.00042 0.00015 -0.00100 -0.00085 2.83625 R20 2.74640 0.00003 0.00106 -0.00127 -0.00024 2.74616 R21 2.83806 -0.00002 -0.00029 0.00029 0.00000 2.83806 R22 2.83497 -0.00005 0.00005 -0.00038 -0.00033 2.83464 R23 2.07474 -0.00001 -0.00069 0.00070 0.00002 2.07475 R24 2.08251 -0.00000 -0.00039 0.00054 0.00015 2.08266 R25 2.08594 0.00002 -0.00071 0.00077 0.00005 2.08599 R26 2.08043 0.00008 -0.00058 0.00065 0.00006 2.08049 R27 2.08462 0.00002 -0.00057 0.00062 0.00005 2.08467 R28 2.07719 -0.00008 -0.00010 0.00012 0.00003 2.07722 R29 2.07762 -0.00007 -0.00044 0.00019 -0.00025 2.07737 R30 2.07752 -0.00011 -0.00116 0.00118 0.00002 2.07754 R31 2.08233 0.00014 -0.00019 0.00041 0.00022 2.08255 R32 2.08078 0.00003 -0.00083 0.00074 -0.00009 2.08069 R33 2.07690 -0.00004 -0.00067 0.00066 -0.00001 2.07690 R34 2.08467 0.00003 -0.00061 0.00067 0.00006 2.08473 R35 2.08234 0.00002 0.00019 -0.00014 0.00005 2.08239 R36 2.07514 -0.00008 -0.00108 0.00097 -0.00011 2.07503 R37 2.08585 0.00001 -0.00037 0.00046 0.00010 2.08595 A1 1.79703 0.00007 0.00424 -0.00412 0.00019 1.79722 A2 1.85382 -0.00005 0.00111 -0.00063 0.00047 1.85430 A3 1.90376 0.00008 -0.00313 0.00113 -0.00200 1.90177 A4 2.46629 0.00004 -0.00328 0.00251 -0.00070 2.46559 A5 2.17913 0.00002 -0.00346 0.00577 0.00233 2.18146 A6 1.55640 -0.00002 -0.00332 0.00492 0.00158 1.55798 A7 1.44469 0.00011 -0.00314 0.00274 -0.00048 1.44421 A8 1.85358 0.00001 -0.00040 0.00079 0.00039 1.85397 A9 1.44677 -0.00007 -0.00226 0.00279 0.00045 1.44722 A10 1.56111 -0.00013 -0.00397 0.00168 -0.00237 1.55874 A11 2.18554 -0.00008 -0.00307 0.00035 -0.00273 2.18282 A12 2.46724 -0.00002 -0.00263 0.00357 0.00103 2.46827 A13 1.90356 -0.00007 -0.00155 0.00371 0.00212 1.90568 A14 2.45028 -0.00003 0.00175 -0.00082 0.00098 2.45126 A15 1.83419 0.00004 0.00205 -0.00057 0.00144 1.83563 A16 1.50388 0.00001 0.00272 -0.00307 -0.00042 1.50346 A17 1.83638 -0.00001 0.00188 -0.00463 -0.00279 1.83359 A18 2.45162 0.00000 0.00152 -0.00410 -0.00255 2.44907 A19 1.02978 -0.00002 -0.00058 0.00028 -0.00033 1.02945 A20 1.02127 0.00005 -0.00025 0.00067 0.00041 1.02168 A21 1.06267 0.00008 0.00084 -0.00016 0.00065 1.06331 A22 1.02215 -0.00007 0.00005 -0.00007 -0.00003 1.02212 A23 1.02949 -0.00004 -0.00098 0.00049 -0.00050 1.02899 A24 2.12950 0.00003 -0.00324 0.00338 0.00016 2.12966 A25 1.81078 -0.00009 -0.00165 0.00158 -0.00002 1.81076 A26 1.81055 0.00015 0.00361 -0.00340 0.00019 1.81074 A27 2.13633 -0.00026 -0.00415 0.00211 -0.00206 2.13427 A28 2.21178 0.00001 -0.00145 0.00002 -0.00143 2.21035 A29 1.89595 0.00003 0.00095 -0.00078 0.00018 1.89613 A30 2.20653 -0.00002 0.00494 -0.00295 0.00198 2.20852 A31 2.18040 -0.00001 -0.00583 0.00370 -0.00212 2.17828 A32 2.15297 -0.00005 0.00151 -0.00167 -0.00016 2.15281 A33 1.86949 -0.00002 -0.00135 0.00083 -0.00053 1.86896 A34 2.18773 -0.00010 -0.00489 0.00436 -0.00053 2.18720 A35 2.21826 0.00012 0.00556 -0.00461 0.00097 2.21923 A36 2.07167 -0.00006 -0.00658 0.00532 -0.00125 2.07042 A37 1.88838 0.00005 0.00130 -0.00056 0.00076 1.88914 A38 2.19705 0.00004 -0.00441 0.00285 -0.00151 2.19554 A39 2.19697 -0.00010 0.00272 -0.00207 0.00063 2.19760 A40 2.15398 0.00001 -0.00356 0.00253 -0.00103 2.15295 A41 1.87080 -0.00025 -0.00114 -0.00011 -0.00125 1.86955 A42 2.22292 0.00005 -0.00259 0.00223 -0.00035 2.22257 A43 2.18210 0.00019 0.00421 -0.00262 0.00161 2.18372 A44 2.21308 -0.00002 0.00145 -0.00124 0.00020 2.21327 A45 1.89550 0.00018 -0.00007 0.00071 0.00063 1.89613 A46 2.18123 -0.00007 -0.00059 -0.00142 -0.00204 2.17918 A47 2.20608 -0.00011 0.00065 0.00073 0.00143 2.20751 A48 1.95097 0.00003 0.00275 -0.00227 0.00048 1.95145 A49 1.94026 -0.00005 -0.00191 0.00172 -0.00019 1.94006 A50 1.90482 -0.00001 -0.00100 0.00102 0.00002 1.90484 A51 1.88976 -0.00001 -0.00063 0.00035 -0.00029 1.88947 A52 1.89113 0.00001 0.00042 0.00009 0.00051 1.89164 A53 1.88514 0.00002 0.00036 -0.00091 -0.00054 1.88459 A54 1.93517 0.00002 -0.00265 0.00294 0.00029 1.93547 A55 1.92860 0.00000 -0.00013 -0.00013 -0.00025 1.92834 A56 1.94293 0.00005 0.00250 -0.00217 0.00032 1.94325 A57 1.88021 -0.00003 0.00106 -0.00128 -0.00022 1.87999 A58 1.88769 -0.00002 -0.00055 0.00063 0.00007 1.88776 A59 1.88719 -0.00002 -0.00022 -0.00002 -0.00024 1.88695 A60 1.94189 -0.00016 -0.00201 0.00127 -0.00073 1.94116 A61 1.94134 -0.00010 -0.00389 0.00296 -0.00092 1.94043 A62 1.91770 0.00014 0.00444 -0.00310 0.00134 1.91904 A63 1.88225 0.00007 -0.00185 0.00154 -0.00029 1.88196 A64 1.88956 0.00004 0.00145 -0.00091 0.00054 1.89010 A65 1.88940 0.00003 0.00195 -0.00185 0.00009 1.88949 A66 1.93591 0.00005 0.00119 -0.00111 0.00008 1.93599 A67 1.94375 0.00002 -0.00133 0.00172 0.00039 1.94414 A68 1.92710 -0.00002 0.00073 -0.00044 0.00029 1.92739 A69 1.88936 -0.00004 -0.00029 -0.00031 -0.00060 1.88876 A70 1.87828 -0.00001 0.00009 0.00003 0.00012 1.87840 A71 1.88734 -0.00000 -0.00040 0.00009 -0.00031 1.88703 A72 1.94150 -0.00007 -0.00095 0.00028 -0.00066 1.94084 A73 1.94961 0.00006 0.00009 0.00102 0.00111 1.95072 A74 1.90476 0.00002 0.00078 -0.00095 -0.00017 1.90458 A75 1.88934 0.00001 -0.00021 0.00029 0.00008 1.88942 A76 1.88515 0.00000 -0.00017 -0.00019 -0.00036 1.88479 A77 1.89174 -0.00002 0.00047 -0.00050 -0.00003 1.89171 A78 1.76633 -0.00006 0.00116 -0.00194 -0.00077 1.76556 D1 -0.07348 -0.00004 -0.00780 -0.00151 -0.00932 -0.08280 D2 1.87108 -0.00002 -0.00612 -0.00253 -0.00864 1.86244 D3 -1.58954 -0.00001 -0.00611 -0.00339 -0.00944 -1.59898 D4 -1.91922 0.00006 -0.00490 -0.00024 -0.00512 -1.92434 D5 -2.72335 -0.00003 -0.00316 -0.00473 -0.00795 -2.73130 D6 -2.56876 -0.00003 -0.00505 -0.00593 -0.01105 -2.57980 D7 -1.95810 0.00001 -0.00531 -0.00611 -0.01139 -1.96950 D8 0.06494 0.00000 0.00134 0.01070 0.01203 0.07697 D9 -1.87981 0.00002 -0.00145 0.01277 0.01129 -1.86852 D10 1.95019 0.00007 -0.00259 0.01266 0.01006 1.96025 D11 2.56093 0.00001 -0.00237 0.01280 0.01047 2.57140 D12 2.71239 0.00003 -0.00351 0.01597 0.01257 2.72495 D13 1.90320 0.00006 0.00014 0.01555 0.01559 1.91879 D14 1.57871 0.00013 -0.00102 0.01306 0.01203 1.59073 D15 1.41596 -0.00004 -0.00478 -0.00206 -0.00686 1.40910 D16 -0.35218 -0.00009 -0.00871 0.00145 -0.00732 -0.35950 D17 -2.21762 -0.00001 -0.00575 -0.00302 -0.00872 -2.22635 D18 -2.77551 -0.00006 -0.00730 0.00413 -0.00317 -2.77868 D19 2.75501 -0.00009 -0.00700 0.00374 -0.00323 2.75178 D20 2.72337 -0.00017 -0.00562 -0.00222 -0.00784 2.71553 D21 0.79848 -0.00013 -0.00597 0.00127 -0.00470 0.79378 D22 -1.06278 -0.00011 -0.00458 0.00003 -0.00454 -1.06732 D23 -2.79527 -0.00009 -0.00581 0.00513 -0.00068 -2.79595 D24 2.76858 -0.00011 -0.00517 0.00463 -0.00055 2.76803 D25 -1.86763 0.00008 -0.00715 0.00123 -0.00589 -1.87352 D26 1.87227 0.00004 -0.00338 -0.00205 -0.00549 1.86678 D27 0.00200 0.00003 -0.00445 -0.00088 -0.00527 -0.00326 D28 2.79851 -0.00000 -0.00445 0.00281 -0.00165 2.79686 D29 -2.79800 -0.00003 -0.00448 0.00309 -0.00141 -2.79941 D30 -0.78820 0.00001 -0.00572 0.00090 -0.00490 -0.79310 D31 -2.70726 -0.00008 -0.00753 -0.00035 -0.00777 -2.71503 D32 1.07215 -0.00004 -0.00553 0.00132 -0.00415 1.06800 D33 -2.76195 -0.00008 -0.00433 0.00303 -0.00132 -2.76327 D34 2.80095 0.00003 -0.00392 0.00304 -0.00091 2.80004 D35 0.35772 0.00008 0.00174 -0.00351 -0.00175 0.35597 D36 -1.40975 -0.00004 -0.00184 0.00019 -0.00167 -1.41142 D37 2.22131 0.00013 0.00005 -0.00210 -0.00217 2.21914 D38 -2.75539 0.00011 0.00215 0.00070 0.00287 -2.75252 D39 2.77414 0.00002 0.00097 0.00158 0.00259 2.77673 D40 0.73873 0.00000 0.00721 -0.00303 0.00418 0.74291 D41 -1.45483 -0.00001 -0.00247 0.00362 0.00115 -1.45368 D42 -0.72074 -0.00011 0.00255 -0.01273 -0.01017 -0.73091 D43 1.44308 0.00020 -0.00125 0.00390 0.00268 1.44577 D44 0.05627 0.00001 0.00245 -0.00173 0.00073 0.05700 D45 3.07236 0.00007 -0.00242 0.00257 0.00012 3.07248 D46 -3.05978 -0.00001 -0.00083 -0.00033 -0.00113 -3.06091 D47 -0.04369 0.00005 -0.00570 0.00397 -0.00174 -0.04543 D48 -0.00182 0.00001 -0.00104 0.00163 0.00059 -0.00123 D49 -3.11554 -0.00002 -0.00098 0.00085 -0.00013 -3.11567 D50 3.11471 0.00004 0.00234 0.00014 0.00248 3.11719 D51 0.00099 0.00001 0.00239 -0.00064 0.00176 0.00275 D52 1.22663 0.00002 0.02204 0.00038 0.02243 1.24906 D53 -0.88736 0.00003 0.02229 0.00031 0.02260 -0.86477 D54 -2.96491 0.00004 0.02363 -0.00027 0.02337 -2.94154 D55 -0.29088 0.00002 0.02229 -0.00022 0.02206 -0.26882 D56 -2.40488 0.00003 0.02253 -0.00030 0.02223 -2.38265 D57 1.80076 0.00004 0.02388 -0.00087 0.02301 1.82376 D58 2.88023 -0.00001 0.01839 0.00148 0.01987 2.90010 D59 0.76624 0.00000 0.01864 0.00140 0.02004 0.78627 D60 -1.31131 0.00001 0.01999 0.00083 0.02081 -1.29050 D61 -0.08921 -0.00004 -0.00304 0.00122 -0.00182 -0.09103 D62 3.09308 0.00001 0.00558 -0.00439 0.00123 3.09431 D63 -3.10244 -0.00008 0.00299 -0.00402 -0.00106 -3.10350 D64 0.07985 -0.00003 0.01161 -0.00963 0.00199 0.08184 D65 -0.98411 0.00001 -0.00475 0.00789 0.00313 -0.98098 D66 -3.06761 0.00003 -0.00428 0.00767 0.00338 -3.06423 D67 1.11826 0.00002 -0.00557 0.00922 0.00364 1.12190 D68 0.73433 -0.00001 -0.00432 0.00713 0.00282 0.73715 D69 -1.34917 0.00002 -0.00384 0.00691 0.00307 -1.34610 D70 2.83670 0.00001 -0.00513 0.00846 0.00333 2.84003 D71 -2.55782 0.00005 -0.01092 0.01287 0.00195 -2.55587 D72 1.64186 0.00008 -0.01045 0.01265 0.00220 1.64407 D73 -0.45545 0.00007 -0.01174 0.01419 0.00246 -0.45299 D74 0.08818 0.00004 0.00242 -0.00028 0.00213 0.09031 D75 3.10387 0.00004 0.00711 -0.00478 0.00233 3.10620 D76 -3.09411 -0.00001 -0.00648 0.00547 -0.00098 -3.09509 D77 -0.07842 -0.00001 -0.00179 0.00098 -0.00078 -0.07920 D78 1.03665 -0.00004 0.01646 0.00658 0.02308 1.05973 D79 -1.06230 0.00005 0.02275 0.00177 0.02456 -1.03774 D80 3.12904 -0.00001 0.01990 0.00422 0.02416 -3.12999 D81 2.58191 -0.00005 0.00727 0.01337 0.02060 2.60252 D82 0.48296 0.00004 0.01355 0.00855 0.02209 0.50505 D83 -1.60888 -0.00002 0.01071 0.01100 0.02168 -1.58720 D84 -0.51196 0.00001 0.01748 0.00673 0.02419 -0.48777 D85 -2.61091 0.00010 0.02377 0.00191 0.02568 -2.58524 D86 1.58043 0.00004 0.02092 0.00436 0.02527 1.60570 D87 -0.05340 -0.00003 -0.00084 -0.00084 -0.00167 -0.05507 D88 3.05981 0.00000 -0.00091 -0.00009 -0.00100 3.05881 D89 -3.07281 -0.00002 -0.00480 0.00309 -0.00169 -3.07451 D90 0.04040 0.00001 -0.00487 0.00383 -0.00103 0.03937 D91 0.93697 0.00004 0.01386 -0.00383 0.01004 0.94701 D92 -1.16857 0.00004 0.01431 -0.00384 0.01049 -1.15808 D93 3.01757 0.00005 0.01520 -0.00479 0.01042 3.02800 D94 2.51229 -0.00002 0.00767 0.00186 0.00952 2.52181 D95 0.40675 -0.00001 0.00812 0.00185 0.00997 0.41672 D96 -1.69029 -0.00001 0.00901 0.00090 0.00990 -1.68039 D97 -0.77633 -0.00005 0.01268 -0.00314 0.00953 -0.76679 D98 -2.88187 -0.00004 0.01313 -0.00314 0.00998 -2.87189 D99 1.30428 -0.00004 0.01402 -0.00409 0.00991 1.31419 D100 0.85803 0.00004 0.00214 -0.00365 -0.00151 0.85652 D101 -1.25536 0.00004 0.00301 -0.00492 -0.00192 -1.25728 D102 2.93632 0.00001 0.00185 -0.00431 -0.00247 2.93385 D103 -0.79567 0.00003 0.00322 -0.00291 0.00030 -0.79536 D104 -2.90906 0.00003 0.00408 -0.00419 -0.00010 -2.90916 D105 1.28262 0.00000 0.00293 -0.00358 -0.00065 1.28197 D106 2.37875 -0.00001 0.00329 -0.00382 -0.00052 2.37823 D107 0.26536 -0.00002 0.00416 -0.00509 -0.00093 0.26443 D108 -1.82615 -0.00004 0.00300 -0.00449 -0.00148 -1.82763 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.049817 0.001800 NO RMS Displacement 0.009171 0.001200 NO Predicted change in Energy=-1.395753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.153222 -2.265720 10.883486 2 16 0 1.237937 0.004991 11.269110 3 16 0 3.019611 1.085365 11.133140 4 16 0 4.820415 -1.323354 10.198870 5 16 0 3.300098 -2.756326 10.211481 6 8 0 0.952613 -2.997394 12.400419 7 6 0 0.649502 -2.652052 8.524610 8 6 0 0.355491 -3.802832 9.361929 9 6 0 -0.713300 -3.417122 10.252954 10 6 0 -0.985428 -2.014566 10.051250 11 6 0 -0.158136 -1.573728 8.940819 12 6 0 1.620602 -2.603545 7.381993 13 6 0 0.941972 -5.174483 9.189432 14 6 0 -1.382506 -4.308017 11.258493 15 6 0 -2.041352 -1.185437 10.724361 16 6 0 -0.171435 -0.216285 8.302658 17 1 0 2.305435 -3.461632 7.391995 18 1 0 2.222683 -1.680889 7.410556 19 1 0 1.060944 -2.615882 6.430609 20 1 0 2.017839 -5.115902 8.963233 21 1 0 0.451482 -5.701804 8.353778 22 1 0 0.815313 -5.780776 10.097534 23 1 0 -1.726070 -3.734982 12.131447 24 1 0 -0.695928 -5.088230 11.616997 25 1 0 -2.256473 -4.800280 10.802039 26 1 0 -1.681961 -0.160032 10.902413 27 1 0 -2.336006 -1.618852 11.690402 28 1 0 -2.941161 -1.118506 10.089618 29 1 0 0.852291 0.147633 8.118666 30 1 0 -0.691982 0.522055 8.926854 31 1 0 -0.690927 -0.278679 7.330709 32 16 0 3.909624 0.342803 9.456893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.304780 0.000000 3 S 3.843892 2.088075 0.000000 4 S 3.847734 3.967879 3.149236 0.000000 5 S 2.302468 3.604991 3.960647 2.089242 0.000000 6 O 1.696077 3.221116 4.748411 4.754905 3.218735 7 C 2.442801 3.865024 5.137132 4.686694 3.143575 8 C 2.305260 4.349203 5.842020 5.175309 3.238460 9 C 2.281929 4.068262 5.914537 5.916823 4.067645 10 C 2.308575 3.241164 5.178841 5.848707 4.352196 11 C 2.443863 3.140431 4.687763 5.141143 3.869432 12 C 3.548664 4.696868 5.443931 4.451122 3.293942 13 C 3.372735 5.589240 6.876066 5.558100 3.528856 14 C 3.277426 5.046670 6.962968 6.964714 5.042892 15 C 3.376039 3.530950 5.562103 6.883241 5.591228 16 C 3.551841 3.291676 4.459674 5.453420 4.706056 17 H 3.866304 5.309335 5.931390 4.333116 3.071858 18 H 3.680627 4.324390 4.705835 3.827628 3.187878 19 H 4.467576 5.505578 6.296777 5.477594 4.396422 20 H 3.543793 5.669996 6.645882 4.874900 2.961403 21 H 4.324179 6.456406 7.770830 6.454670 4.499057 22 H 3.617667 5.918302 7.285280 5.993306 3.915921 23 H 3.465034 4.849367 6.837679 7.239287 5.468675 24 H 3.453108 5.459099 7.221678 6.827548 4.835439 25 H 4.249312 5.959840 7.911227 7.907919 5.949958 26 H 3.531650 2.947458 4.869192 6.642981 5.660305 27 H 3.639267 3.948091 6.025443 7.316170 5.936895 28 H 4.325541 4.485344 6.440247 7.765047 6.453729 29 H 3.682263 3.177163 3.829317 4.715619 4.336429 30 H 3.873613 3.078653 4.354416 5.950637 5.323040 31 H 4.468943 4.394541 5.485179 6.300206 5.510524 32 S 4.054296 3.245945 2.037971 2.038663 3.247388 6 7 8 9 10 6 O 0.000000 7 C 3.902951 0.000000 8 C 3.199641 1.453217 0.000000 9 C 2.750099 2.330179 1.443957 0.000000 10 C 3.200085 2.325943 2.339043 1.442880 0.000000 11 C 3.902489 1.410068 2.325952 2.329808 1.453205 12 C 5.077984 1.500320 2.637981 3.788327 3.776667 13 C 3.879467 2.624916 1.501712 2.638053 3.800352 14 C 2.911101 3.787531 2.621602 1.500879 2.622027 15 C 3.880230 3.772341 3.801557 2.639387 1.501835 16 C 5.078356 2.579955 3.776643 3.787166 2.637038 17 H 5.208642 2.163412 2.792730 4.159306 4.471623 18 H 5.314602 2.158512 3.434663 4.440014 4.168522 19 H 5.982969 2.134346 3.240240 4.289551 4.202173 20 H 4.175767 2.852243 2.155576 3.465307 4.452154 21 H 4.892879 3.060944 2.152132 3.191137 4.306024 22 H 3.615154 3.505780 2.159817 2.819162 4.174823 23 H 2.791366 4.452567 3.465217 2.157655 2.799215 24 H 2.775433 4.160288 2.800546 2.157202 3.461616 25 H 4.012911 4.271564 3.145024 2.143830 3.152689 26 H 4.151581 4.159307 4.449079 3.459586 2.156139 27 H 3.635865 4.472471 4.175609 2.816595 2.160433 28 H 4.902193 4.206409 4.313126 3.205258 2.151578 29 H 5.313630 2.836221 4.171174 4.440015 3.433248 30 H 5.211225 3.469342 4.471145 4.156454 2.790129 31 H 5.982859 2.975745 4.200061 4.288338 3.240583 32 S 5.344640 4.524014 5.461426 6.011837 5.465527 11 12 13 14 15 11 C 0.000000 12 C 2.579607 0.000000 13 C 3.773259 3.215136 0.000000 14 C 3.787747 5.191448 3.230320 0.000000 15 C 2.622650 5.156778 5.212362 3.235720 0.000000 16 C 1.500026 3.123785 5.158466 5.190946 3.209437 17 H 3.468749 1.097911 2.832609 5.409906 5.931297 18 H 2.832223 1.102095 4.124297 5.891163 5.422985 19 H 2.978825 1.103857 3.764532 5.669412 5.486959 20 H 4.157206 2.995004 1.100949 4.181296 5.918374 21 H 4.213936 3.451147 1.103162 3.707225 5.677275 22 H 4.470441 4.256460 1.099219 2.889161 5.447071 23 H 4.160474 5.919263 4.224460 1.099298 2.929074 24 H 4.450042 5.429109 2.929714 1.099385 4.223596 25 H 4.275254 5.617301 3.601469 1.102040 3.622072 26 H 2.858047 5.410271 5.913041 4.173997 1.101054 27 H 3.507899 5.931842 5.444493 2.885709 1.099048 28 H 3.045027 5.508743 5.686827 3.737467 1.103193 29 H 2.158699 2.949910 5.429503 5.891150 4.115809 30 H 2.162751 4.183779 5.932057 5.407676 2.822651 31 H 2.133888 3.278841 5.485446 5.669333 3.763340 32 S 4.526157 4.269169 6.270481 7.272038 6.273445 16 17 18 19 20 16 C 0.000000 17 H 4.182878 0.000000 18 H 2.944947 1.782761 0.000000 19 H 3.283503 1.785586 1.784418 0.000000 20 H 5.406989 2.299589 3.775193 3.685096 0.000000 21 H 5.521010 3.062767 4.493838 3.686860 1.779941 22 H 5.929487 3.862491 5.099963 4.850076 1.781787 23 H 5.427499 6.228175 6.488356 6.443554 5.095231 24 H 5.915724 5.431818 6.149993 6.008138 3.795755 25 H 5.622038 5.850760 6.426166 5.906459 4.663751 26 H 3.007254 6.254832 5.454568 5.792388 6.481480 27 H 4.257860 6.589015 6.253205 6.340249 6.214722 28 H 3.417398 6.347769 5.844564 5.625595 6.468353 29 H 1.101954 3.958089 2.392256 3.245009 5.456793 30 H 1.098059 5.216326 3.955678 4.376143 6.255478 31 H 1.103835 4.371857 3.234454 3.056428 5.779384 32 S 4.277837 4.616378 3.335954 5.101685 5.798276 21 22 23 24 25 21 H 0.000000 22 H 1.783058 0.000000 23 H 4.783398 3.844568 0.000000 24 H 3.513064 2.252162 1.776832 0.000000 25 H 3.760285 3.300541 1.784240 1.783921 0.000000 26 H 6.462070 6.202981 3.780574 5.076419 4.676756 27 H 5.964364 5.457989 2.246007 3.838207 3.304089 28 H 5.960686 5.987313 3.534326 4.809644 3.812060 29 H 5.867864 6.250065 6.150207 6.484563 6.430144 30 H 6.353923 6.585446 5.427810 6.221912 5.855869 31 H 5.635783 6.340123 6.005384 6.442366 5.911510 32 S 7.050736 6.890820 7.452692 7.441322 8.141344 26 27 28 29 30 26 H 0.000000 27 H 1.782374 0.000000 28 H 1.779014 1.782995 0.000000 29 H 3.777080 5.103234 4.458478 0.000000 30 H 2.312604 3.863094 3.016996 1.782733 0.000000 31 H 3.708544 4.848636 3.657928 1.784416 1.785736 32 S 5.797258 6.916975 7.033422 3.343087 4.635499 31 32 31 H 0.000000 32 S 5.106073 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.482325 0.002195 -0.584214 2 16 0 0.944630 -1.803120 -0.455182 3 16 0 3.019569 -1.573377 -0.411529 4 16 0 3.023918 1.575822 -0.397091 5 16 0 0.947641 1.801867 -0.451030 6 8 0 -1.102067 0.005180 -2.163008 7 6 0 -1.086267 0.699915 1.677581 8 6 0 -2.023598 1.169487 0.671225 9 6 0 -2.657752 0.002436 0.104784 10 6 0 -2.029950 -1.169541 0.665351 11 6 0 -1.089356 -0.710143 1.673341 12 6 0 -0.266029 1.551730 2.600935 13 6 0 -2.376692 2.606811 0.417130 14 6 0 -3.741022 0.009128 -0.934023 15 6 0 -2.384563 -2.605531 0.405178 16 6 0 -0.276086 -1.572029 2.593027 17 1 0 -0.234336 2.598165 2.270210 18 1 0 0.769177 1.180086 2.670525 19 1 0 -0.708349 1.519360 3.611779 20 1 0 -1.478622 3.242945 0.446994 21 1 0 -3.074648 2.975007 1.188009 22 1 0 -2.854049 2.733873 -0.564842 23 1 0 -3.682732 -0.881747 -1.575428 24 1 0 -3.665695 0.894996 -1.580715 25 1 0 -4.729371 0.020430 -0.446650 26 1 0 -1.483554 -3.238363 0.400100 27 1 0 -2.893084 -2.723976 -0.561922 28 1 0 -3.055266 -2.985644 1.194294 29 1 0 0.763208 -1.212144 2.661258 30 1 0 -0.256690 -2.618102 2.259729 31 1 0 -0.716108 -1.537050 3.604762 32 16 0 3.306675 -0.005407 0.858261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4186360 0.2339018 0.2130040 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2291.0282014559 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39980 LenP2D= 83391. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.46D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001307 0.000775 0.000628 Ang= -0.19 deg. ExpMin= 4.40D-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 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20719152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 892. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2264 1690. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 892. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 2100 714. Error on total polarization charges = 0.01954 SCF Done: E(RMN15L) = -2534.03397148 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39980 LenP2D= 83391. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000303952 0.000450295 -0.000038036 2 16 0.000116648 -0.000238643 0.000104085 3 16 -0.000034554 0.000031081 -0.000049075 4 16 -0.000233695 0.000202851 -0.000049034 5 16 0.000062436 -0.000095864 -0.000089863 6 8 -0.000041778 0.000024912 -0.000162760 7 6 0.000144460 0.000088418 -0.000055153 8 6 -0.000200445 -0.000144183 0.000010777 9 6 0.000152554 -0.000306715 0.000381200 10 6 -0.000043887 0.000323346 0.000096994 11 6 0.000127705 -0.000270508 -0.000093929 12 6 -0.000058804 0.000074303 0.000020239 13 6 0.000081687 0.000020518 0.000041995 14 6 0.000054871 -0.000003376 -0.000049470 15 6 -0.000071458 -0.000078269 -0.000039011 16 6 -0.000011816 0.000069070 0.000064058 17 1 -0.000005755 0.000003166 0.000020932 18 1 -0.000001768 -0.000021923 0.000000305 19 1 -0.000003671 0.000004347 0.000002756 20 1 0.000033866 -0.000006148 0.000007039 21 1 0.000053679 -0.000003712 -0.000052289 22 1 -0.000042441 0.000026605 -0.000063135 23 1 0.000034136 -0.000012633 -0.000026074 24 1 -0.000023241 0.000028885 -0.000007767 25 1 -0.000046623 -0.000001689 -0.000019207 26 1 0.000044045 0.000039175 0.000015358 27 1 0.000040777 0.000023095 -0.000042060 28 1 -0.000012126 0.000015597 -0.000014691 29 1 0.000080357 0.000010351 -0.000035866 30 1 0.000041105 -0.000028078 -0.000007543 31 1 -0.000000584 0.000004267 -0.000000054 32 16 0.000068273 -0.000228541 0.000129282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450295 RMS 0.000114498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270577 RMS 0.000050715 Search for a local minimum. Step number 35 out of a maximum of 192 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 27 30 31 32 33 34 35 DE= -9.00D-06 DEPred=-1.40D-05 R= 6.45D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 3.3941D+00 3.3811D-01 Trust test= 6.45D-01 RLast= 1.13D-01 DXMaxT set to 2.02D+00 ITU= 1 1 0 0 1 -1 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00071 0.00141 0.00234 0.00505 0.00576 Eigenvalues --- 0.00701 0.00916 0.00952 0.01848 0.01940 Eigenvalues --- 0.02152 0.02895 0.03476 0.03939 0.04114 Eigenvalues --- 0.04443 0.04745 0.04804 0.05281 0.05351 Eigenvalues --- 0.05516 0.05749 0.05756 0.05781 0.05854 Eigenvalues --- 0.05874 0.05932 0.05939 0.05964 0.06027 Eigenvalues --- 0.06070 0.06827 0.07732 0.08997 0.09255 Eigenvalues --- 0.09983 0.12376 0.13119 0.15507 0.15809 Eigenvalues --- 0.15951 0.15984 0.15988 0.16001 0.16004 Eigenvalues --- 0.16009 0.16021 0.16027 0.16049 0.16060 Eigenvalues --- 0.16083 0.16104 0.16265 0.16547 0.17932 Eigenvalues --- 0.19132 0.19855 0.20765 0.22041 0.22271 Eigenvalues --- 0.22992 0.23717 0.24105 0.31126 0.31995 Eigenvalues --- 0.32693 0.32709 0.33268 0.33590 0.33679 Eigenvalues --- 0.35357 0.36543 0.37828 0.38277 0.44177 Eigenvalues --- 0.51984 0.57426 0.57538 0.57584 0.57595 Eigenvalues --- 0.57654 0.57715 0.57772 0.57839 0.57859 Eigenvalues --- 0.57882 0.57932 0.57952 0.58062 0.58207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 RFO step: Lambda=-9.36003916D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75950 0.21987 0.00052 0.03404 -0.01393 Iteration 1 RMS(Cart)= 0.00395424 RMS(Int)= 0.00001501 Iteration 2 RMS(Cart)= 0.00001581 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35540 -0.00022 -0.00003 -0.00088 -0.00091 4.35449 R2 4.35103 0.00000 0.00003 -0.00007 -0.00004 4.35099 R3 3.20512 -0.00015 -0.00005 -0.00027 -0.00032 3.20480 R4 4.61623 -0.00001 0.00081 0.00042 0.00123 4.61746 R5 4.35631 -0.00000 0.00004 0.00095 0.00099 4.35730 R6 4.31222 -0.00006 -0.00046 -0.00195 -0.00241 4.30981 R7 4.36257 -0.00010 0.00021 -0.00307 -0.00286 4.35971 R8 4.61823 -0.00011 0.00076 -0.00165 -0.00088 4.61735 R9 3.94589 -0.00008 0.00034 -0.00061 -0.00027 3.94562 R10 3.85121 -0.00004 -0.00017 0.00007 -0.00010 3.85111 R11 3.94810 -0.00007 0.00010 -0.00003 0.00007 3.94816 R12 3.85252 -0.00025 0.00018 -0.00210 -0.00193 3.85059 R13 2.74618 0.00008 0.00023 -0.00040 -0.00017 2.74601 R14 2.66464 -0.00012 0.00006 -0.00085 -0.00078 2.66386 R15 2.83519 -0.00008 -0.00000 -0.00048 -0.00048 2.83471 R16 2.72868 0.00005 0.00004 0.00023 0.00027 2.72895 R17 2.83782 0.00002 0.00011 -0.00005 0.00006 2.83788 R18 2.72665 0.00027 -0.00003 0.00115 0.00112 2.72777 R19 2.83625 -0.00008 0.00026 -0.00078 -0.00053 2.83572 R20 2.74616 0.00008 0.00015 -0.00001 0.00014 2.74630 R21 2.83806 -0.00004 -0.00003 -0.00007 -0.00010 2.83796 R22 2.83464 0.00004 0.00011 0.00006 0.00017 2.83481 R23 2.07475 -0.00001 -0.00004 0.00009 0.00005 2.07481 R24 2.08266 -0.00002 -0.00004 0.00002 -0.00002 2.08263 R25 2.08599 0.00000 -0.00005 0.00014 0.00009 2.08608 R26 2.08049 0.00003 -0.00004 0.00021 0.00017 2.08067 R27 2.08467 0.00002 -0.00005 0.00013 0.00009 2.08476 R28 2.07722 -0.00006 -0.00002 -0.00014 -0.00016 2.07706 R29 2.07737 -0.00003 0.00003 0.00001 0.00004 2.07741 R30 2.07754 -0.00003 -0.00005 -0.00003 -0.00009 2.07745 R31 2.08255 0.00004 -0.00008 0.00024 0.00017 2.08272 R32 2.08069 0.00005 -0.00005 0.00022 0.00017 2.08086 R33 2.07690 -0.00005 -0.00003 -0.00001 -0.00004 2.07686 R34 2.08473 0.00002 -0.00005 0.00017 0.00012 2.08485 R35 2.08239 0.00008 -0.00001 0.00015 0.00014 2.08254 R36 2.07503 -0.00004 -0.00002 -0.00001 -0.00003 2.07500 R37 2.08595 0.00000 -0.00005 0.00011 0.00006 2.08601 A1 1.79722 0.00005 0.00018 0.00047 0.00065 1.79787 A2 1.85430 -0.00003 0.00002 -0.00052 -0.00050 1.85380 A3 1.90177 0.00004 0.00047 0.00128 0.00174 1.90351 A4 2.46559 0.00006 -0.00005 0.00100 0.00095 2.46654 A5 2.18146 0.00005 -0.00116 0.00054 -0.00062 2.18084 A6 1.55798 -0.00002 -0.00095 0.00005 -0.00090 1.55708 A7 1.44421 0.00005 -0.00008 0.00109 0.00101 1.44522 A8 1.85397 0.00004 -0.00019 -0.00020 -0.00039 1.85358 A9 1.44722 -0.00008 -0.00048 -0.00113 -0.00161 1.44561 A10 1.55874 -0.00008 0.00048 -0.00087 -0.00040 1.55835 A11 2.18282 -0.00007 0.00074 -0.00073 0.00001 2.18283 A12 2.46827 -0.00004 -0.00072 -0.00077 -0.00149 2.46679 A13 1.90568 -0.00008 -0.00113 -0.00130 -0.00244 1.90324 A14 2.45126 -0.00001 -0.00021 -0.00021 -0.00042 2.45084 A15 1.83563 -0.00002 -0.00032 -0.00014 -0.00045 1.83517 A16 1.50346 -0.00006 0.00052 0.00010 0.00062 1.50408 A17 1.83359 -0.00001 0.00141 0.00087 0.00228 1.83587 A18 2.44907 0.00002 0.00127 0.00106 0.00233 2.45140 A19 1.02945 0.00005 0.00002 0.00020 0.00022 1.02968 A20 1.02168 0.00003 -0.00016 0.00038 0.00021 1.02189 A21 1.06331 0.00006 -0.00009 0.00050 0.00040 1.06372 A22 1.02212 0.00001 -0.00003 -0.00013 -0.00016 1.02196 A23 1.02899 0.00007 0.00008 0.00043 0.00051 1.02950 A24 2.12966 0.00007 -0.00009 0.00116 0.00106 2.13072 A25 1.81076 -0.00012 -0.00001 0.00012 0.00009 1.81086 A26 1.81074 0.00008 0.00009 -0.00042 -0.00033 1.81042 A27 2.13427 -0.00017 0.00025 -0.00217 -0.00192 2.13235 A28 2.21035 0.00004 0.00038 0.00058 0.00096 2.21131 A29 1.89613 0.00001 0.00003 0.00003 0.00006 1.89620 A30 2.20852 0.00000 -0.00024 0.00053 0.00029 2.20881 A31 2.17828 -0.00002 0.00020 -0.00056 -0.00036 2.17791 A32 2.15281 0.00003 -0.00004 -0.00121 -0.00125 2.15156 A33 1.86896 0.00004 0.00007 0.00018 0.00025 1.86921 A34 2.18720 -0.00003 -0.00007 -0.00091 -0.00098 2.18622 A35 2.21923 -0.00000 -0.00000 0.00109 0.00109 2.22032 A36 2.07042 0.00002 -0.00018 0.00077 0.00058 2.07100 A37 1.88914 -0.00007 -0.00014 -0.00021 -0.00035 1.88879 A38 2.19554 0.00001 0.00021 0.00084 0.00105 2.19659 A39 2.19760 0.00005 -0.00006 -0.00058 -0.00063 2.19696 A40 2.15295 0.00001 0.00033 0.00053 0.00087 2.15382 A41 1.86955 -0.00006 0.00026 -0.00062 -0.00036 1.86919 A42 2.22257 0.00001 0.00003 0.00001 0.00004 2.22261 A43 2.18372 0.00005 -0.00032 0.00044 0.00012 2.18384 A44 2.21327 -0.00002 -0.00002 -0.00101 -0.00103 2.21224 A45 1.89613 0.00007 -0.00019 0.00065 0.00046 1.89659 A46 2.17918 -0.00004 0.00034 -0.00095 -0.00062 2.17857 A47 2.20751 -0.00003 -0.00015 0.00034 0.00020 2.20771 A48 1.95145 -0.00003 0.00004 -0.00021 -0.00017 1.95129 A49 1.94006 0.00002 -0.00006 0.00011 0.00005 1.94011 A50 1.90484 -0.00001 -0.00011 -0.00006 -0.00017 1.90466 A51 1.88947 0.00000 0.00010 0.00003 0.00013 1.88960 A52 1.89164 0.00002 -0.00009 0.00027 0.00018 1.89181 A53 1.88459 0.00000 0.00013 -0.00013 -0.00000 1.88459 A54 1.93547 0.00001 -0.00023 0.00039 0.00016 1.93563 A55 1.92834 0.00004 0.00007 0.00014 0.00020 1.92855 A56 1.94325 -0.00002 0.00003 -0.00015 -0.00012 1.94313 A57 1.87999 -0.00003 0.00011 -0.00065 -0.00054 1.87945 A58 1.88776 0.00001 -0.00003 0.00019 0.00015 1.88792 A59 1.88695 -0.00000 0.00006 0.00006 0.00013 1.88708 A60 1.94116 -0.00002 0.00004 -0.00057 -0.00053 1.94063 A61 1.94043 0.00000 0.00001 0.00018 0.00019 1.94062 A62 1.91904 0.00001 -0.00005 0.00009 0.00004 1.91908 A63 1.88196 -0.00000 -0.00006 0.00009 0.00003 1.88199 A64 1.89010 0.00001 -0.00002 0.00001 -0.00001 1.89009 A65 1.88949 0.00001 0.00008 0.00022 0.00030 1.88979 A66 1.93599 -0.00004 0.00006 -0.00024 -0.00018 1.93581 A67 1.94414 -0.00002 -0.00011 0.00004 -0.00007 1.94407 A68 1.92739 0.00003 -0.00012 0.00010 -0.00002 1.92738 A69 1.88876 0.00001 0.00016 -0.00021 -0.00004 1.88871 A70 1.87840 0.00001 -0.00002 0.00007 0.00005 1.87844 A71 1.88703 0.00001 0.00004 0.00024 0.00028 1.88731 A72 1.94084 -0.00001 0.00008 -0.00025 -0.00017 1.94066 A73 1.95072 -0.00001 -0.00027 0.00030 0.00003 1.95075 A74 1.90458 0.00000 0.00012 -0.00001 0.00011 1.90470 A75 1.88942 0.00001 -0.00002 0.00017 0.00015 1.88958 A76 1.88479 -0.00000 0.00004 -0.00029 -0.00025 1.88454 A77 1.89171 0.00001 0.00005 0.00007 0.00012 1.89184 A78 1.76556 0.00002 0.00028 0.00001 0.00029 1.76586 D1 -0.08280 -0.00001 0.00309 0.00217 0.00527 -0.07753 D2 1.86244 0.00004 0.00296 0.00196 0.00492 1.86736 D3 -1.59898 0.00005 0.00345 0.00296 0.00642 -1.59256 D4 -1.92434 0.00003 0.00206 0.00245 0.00450 -1.91984 D5 -2.73130 -0.00004 0.00321 0.00191 0.00511 -2.72618 D6 -2.57980 0.00003 0.00415 0.00285 0.00700 -2.57281 D7 -1.96950 0.00008 0.00428 0.00332 0.00761 -1.96189 D8 0.07697 -0.00004 -0.00367 0.00265 -0.00102 0.07595 D9 -1.86852 -0.00003 -0.00370 0.00310 -0.00059 -1.86911 D10 1.96025 -0.00001 -0.00330 0.00370 0.00041 1.96065 D11 2.57140 0.00001 -0.00350 0.00352 0.00002 2.57142 D12 2.72495 0.00005 -0.00450 0.00339 -0.00110 2.72385 D13 1.91879 -0.00001 -0.00545 0.00291 -0.00254 1.91624 D14 1.59073 0.00001 -0.00394 0.00371 -0.00023 1.59050 D15 1.40910 -0.00001 0.00203 -0.00059 0.00144 1.41054 D16 -0.35950 -0.00004 0.00202 -0.00064 0.00138 -0.35813 D17 -2.22635 -0.00000 0.00296 0.00110 0.00407 -2.22228 D18 -2.77868 0.00003 0.00045 -0.00058 -0.00013 -2.77881 D19 2.75178 -0.00004 0.00041 -0.00124 -0.00084 2.75095 D20 2.71553 -0.00003 0.00254 -0.00055 0.00199 2.71751 D21 0.79378 -0.00003 0.00162 -0.00061 0.00101 0.79479 D22 -1.06732 -0.00004 0.00171 -0.00015 0.00156 -1.06576 D23 -2.79595 -0.00006 -0.00007 -0.00132 -0.00139 -2.79734 D24 2.76803 -0.00008 -0.00005 -0.00156 -0.00161 2.76642 D25 -1.87352 0.00006 0.00157 0.00238 0.00395 -1.86957 D26 1.86678 -0.00003 0.00204 0.00162 0.00365 1.87043 D27 -0.00326 -0.00002 0.00179 0.00189 0.00369 0.00042 D28 2.79686 -0.00001 0.00027 0.00083 0.00110 2.79797 D29 -2.79941 -0.00006 0.00015 0.00056 0.00071 -2.79870 D30 -0.79310 0.00007 0.00140 0.00108 0.00247 -0.79063 D31 -2.71503 0.00002 0.00265 0.00059 0.00325 -2.71178 D32 1.06800 0.00003 0.00124 0.00062 0.00186 1.06985 D33 -2.76327 0.00002 0.00015 -0.00032 -0.00017 -2.76344 D34 2.80004 0.00002 0.00013 0.00010 0.00022 2.80026 D35 0.35597 0.00006 0.00125 0.00169 0.00294 0.35890 D36 -1.41142 -0.00001 0.00101 0.00076 0.00177 -1.40965 D37 2.21914 0.00007 0.00148 0.00245 0.00392 2.22306 D38 -2.75252 0.00002 -0.00038 0.00101 0.00063 -2.75189 D39 2.77673 0.00002 -0.00042 0.00094 0.00053 2.77726 D40 0.74291 -0.00002 -0.00168 -0.00480 -0.00648 0.73643 D41 -1.45368 0.00002 -0.00018 0.00239 0.00221 -1.45147 D42 -0.73091 -0.00000 0.00287 -0.00524 -0.00236 -0.73327 D43 1.44577 0.00013 -0.00049 0.00368 0.00319 1.44895 D44 0.05700 -0.00001 0.00002 -0.00058 -0.00056 0.05644 D45 3.07248 0.00003 0.00001 0.00244 0.00244 3.07492 D46 -3.06091 -0.00001 0.00021 -0.00045 -0.00023 -3.06115 D47 -0.04543 0.00003 0.00020 0.00257 0.00277 -0.04266 D48 -0.00123 -0.00000 -0.00025 0.00056 0.00032 -0.00091 D49 -3.11567 -0.00003 -0.00025 -0.00093 -0.00119 -3.11685 D50 3.11719 0.00000 -0.00044 0.00045 0.00001 3.11720 D51 0.00275 -0.00003 -0.00045 -0.00105 -0.00150 0.00126 D52 1.24906 0.00002 -0.00380 0.00614 0.00233 1.25140 D53 -0.86477 0.00002 -0.00392 0.00617 0.00225 -0.86252 D54 -2.94154 0.00001 -0.00397 0.00630 0.00233 -2.93920 D55 -0.26882 -0.00001 -0.00354 0.00498 0.00144 -0.26738 D56 -2.38265 -0.00000 -0.00366 0.00501 0.00135 -2.38129 D57 1.82376 -0.00001 -0.00370 0.00514 0.00144 1.82520 D58 2.90010 -0.00001 -0.00332 0.00512 0.00181 2.90191 D59 0.78627 -0.00000 -0.00343 0.00515 0.00173 0.78800 D60 -1.29050 -0.00001 -0.00348 0.00529 0.00181 -1.28869 D61 -0.09103 0.00002 0.00022 0.00041 0.00063 -0.09040 D62 3.09431 0.00001 -0.00007 -0.00086 -0.00093 3.09338 D63 -3.10350 -0.00001 0.00024 -0.00249 -0.00226 -3.10575 D64 0.08184 -0.00002 -0.00005 -0.00376 -0.00381 0.07803 D65 -0.98098 0.00002 -0.00072 0.00597 0.00525 -0.97572 D66 -3.06423 0.00003 -0.00075 0.00645 0.00569 -3.05854 D67 1.12190 0.00003 -0.00089 0.00637 0.00548 1.12738 D68 0.73715 -0.00000 -0.00040 0.00417 0.00377 0.74092 D69 -1.34610 0.00001 -0.00044 0.00465 0.00421 -1.34189 D70 2.84003 0.00000 -0.00058 0.00457 0.00399 2.84402 D71 -2.55587 0.00004 -0.00041 0.00768 0.00727 -2.54859 D72 1.64407 0.00006 -0.00045 0.00816 0.00771 1.65178 D73 -0.45299 0.00005 -0.00059 0.00808 0.00750 -0.44549 D74 0.09031 -0.00003 -0.00036 -0.00011 -0.00047 0.08985 D75 3.10620 -0.00001 -0.00062 -0.00155 -0.00217 3.10403 D76 -3.09509 -0.00002 -0.00007 0.00121 0.00114 -3.09395 D77 -0.07920 -0.00000 -0.00033 -0.00023 -0.00056 -0.07976 D78 1.05973 -0.00004 -0.00413 -0.00752 -0.01165 1.04807 D79 -1.03774 -0.00002 -0.00409 -0.00737 -0.01146 -1.04920 D80 -3.12999 -0.00004 -0.00416 -0.00782 -0.01198 3.14122 D81 2.60252 0.00000 -0.00394 -0.00527 -0.00921 2.59331 D82 0.50505 0.00002 -0.00390 -0.00512 -0.00902 0.49603 D83 -1.58720 0.00000 -0.00397 -0.00557 -0.00954 -1.59673 D84 -0.48777 -0.00001 -0.00427 -0.00678 -0.01105 -0.49882 D85 -2.58524 0.00001 -0.00423 -0.00663 -0.01086 -2.59610 D86 1.60570 -0.00001 -0.00430 -0.00708 -0.01138 1.59432 D87 -0.05507 0.00002 0.00037 -0.00029 0.00008 -0.05500 D88 3.05881 0.00005 0.00039 0.00121 0.00160 3.06041 D89 -3.07451 0.00000 0.00060 0.00114 0.00174 -3.07277 D90 0.03937 0.00003 0.00062 0.00265 0.00326 0.04264 D91 0.94701 -0.00000 -0.00184 0.00077 -0.00107 0.94594 D92 -1.15808 0.00003 -0.00201 0.00116 -0.00085 -1.15893 D93 3.02800 0.00000 -0.00190 0.00077 -0.00114 3.02686 D94 2.52181 -0.00002 -0.00190 0.00128 -0.00063 2.52119 D95 0.41672 0.00001 -0.00207 0.00167 -0.00040 0.41632 D96 -1.68039 -0.00002 -0.00197 0.00127 -0.00069 -1.68108 D97 -0.76679 -0.00001 -0.00217 -0.00049 -0.00265 -0.76945 D98 -2.87189 0.00002 -0.00234 -0.00009 -0.00243 -2.87432 D99 1.31419 -0.00001 -0.00223 -0.00049 -0.00272 1.31147 D100 0.85652 0.00004 -0.00090 0.00245 0.00155 0.85807 D101 -1.25728 0.00004 -0.00074 0.00220 0.00145 -1.25582 D102 2.93385 0.00003 -0.00072 0.00192 0.00121 2.93506 D103 -0.79536 0.00002 -0.00124 0.00282 0.00157 -0.79379 D104 -2.90916 0.00002 -0.00109 0.00257 0.00148 -2.90768 D105 1.28197 0.00001 -0.00106 0.00230 0.00123 1.28320 D106 2.37823 -0.00001 -0.00125 0.00105 -0.00020 2.37803 D107 0.26443 -0.00001 -0.00110 0.00080 -0.00029 0.26413 D108 -1.82763 -0.00002 -0.00107 0.00053 -0.00054 -1.82817 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.019558 0.001800 NO RMS Displacement 0.003956 0.001200 NO Predicted change in Energy=-4.684306D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.152730 -2.266993 10.884323 2 16 0 1.234992 0.002525 11.274586 3 16 0 3.012262 1.088812 11.130562 4 16 0 4.815517 -1.317751 10.196983 5 16 0 3.299113 -2.754923 10.208883 6 8 0 0.955210 -3.001321 12.400188 7 6 0 0.649620 -2.653264 8.524634 8 6 0 0.355014 -3.803910 9.361769 9 6 0 -0.712780 -3.417603 10.253960 10 6 0 -0.984113 -2.014302 10.052108 11 6 0 -0.156792 -1.574671 8.941122 12 6 0 1.619843 -2.604966 7.381597 13 6 0 0.943441 -5.174785 9.189476 14 6 0 -1.383526 -4.307306 11.259109 15 6 0 -2.040387 -1.184774 10.724061 16 6 0 -0.167496 -0.216881 8.303433 17 1 0 2.303021 -3.464424 7.390064 18 1 0 2.223622 -1.683459 7.410940 19 1 0 1.059309 -2.614931 6.430645 20 1 0 2.020436 -5.115083 8.968549 21 1 0 0.457831 -5.700927 8.350176 22 1 0 0.812647 -5.782847 10.095705 23 1 0 -1.717036 -3.734927 12.136410 24 1 0 -0.701595 -5.094805 11.610341 25 1 0 -2.264481 -4.789931 10.805591 26 1 0 -1.680268 -0.159722 10.903214 27 1 0 -2.336649 -1.618464 11.689464 28 1 0 -2.939181 -1.116708 10.087893 29 1 0 0.857055 0.144708 8.118992 30 1 0 -0.686090 0.522363 8.928156 31 1 0 -0.687423 -0.277721 7.331578 32 16 0 3.900564 0.344529 9.454235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.304297 0.000000 3 S 3.844467 2.087930 0.000000 4 S 3.845713 3.965415 3.148785 0.000000 5 S 2.302445 3.605528 3.963089 2.089279 0.000000 6 O 1.695906 3.219992 4.751063 4.752945 3.218137 7 C 2.443452 3.867572 5.135764 4.683486 3.141153 8 C 2.305783 4.349963 5.841946 5.174423 3.238162 9 C 2.280655 4.066051 5.912034 5.913940 4.066504 10 C 2.307061 3.238282 5.173335 5.843106 4.349612 11 C 2.443397 3.141602 4.683022 5.134886 3.865681 12 C 3.549861 4.701328 5.444040 4.449231 3.291804 13 C 3.372175 5.589028 6.876081 5.557406 3.527622 14 C 3.276574 5.042968 6.961148 6.963741 5.043806 15 C 3.375334 3.527161 5.555512 6.877421 5.589368 16 C 3.550627 3.292850 4.450659 5.443149 4.699976 17 H 3.868703 5.315067 5.935176 4.335855 3.072675 18 H 3.681266 4.329860 4.705638 3.822787 3.183269 19 H 4.468225 5.508693 6.294518 5.475133 4.394474 20 H 3.540441 5.667860 6.644271 4.872500 2.956992 21 H 4.323966 6.456432 7.768926 6.450763 4.495176 22 H 3.619227 5.919347 7.288960 5.997525 3.919649 23 H 3.458049 4.840016 6.829821 7.230378 5.462373 24 H 3.458633 5.463138 7.229111 6.833904 4.841983 25 H 4.248381 5.952638 7.906279 7.909033 5.954065 26 H 3.530839 2.943295 4.861108 6.635889 5.657862 27 H 3.639314 3.944154 6.021011 7.312415 5.936790 28 H 4.324487 4.481589 6.432041 7.758071 6.450945 29 H 3.681138 3.181324 3.821754 4.703855 4.328873 30 H 3.871480 3.076771 4.341575 5.938319 5.316268 31 H 4.468262 4.395626 5.476072 6.290832 5.505259 32 S 4.051641 3.245908 2.037918 2.037644 3.246204 6 7 8 9 10 6 O 0.000000 7 C 3.903133 0.000000 8 C 3.199433 1.453127 0.000000 9 C 2.749868 2.330433 1.444099 0.000000 10 C 3.201353 2.326056 2.339344 1.443475 0.000000 11 C 3.903462 1.409655 2.325597 2.330035 1.453282 12 C 5.077902 1.500066 2.637867 3.788400 3.776388 13 C 3.877210 2.624198 1.501742 2.638917 3.801086 14 C 2.911588 3.787730 2.622181 1.500599 2.621879 15 C 3.883664 3.772279 3.801798 2.639898 1.501783 16 C 5.079072 2.579257 3.776225 3.787679 2.637319 17 H 5.208877 2.163091 2.792418 4.159224 4.471531 18 H 5.313965 2.158313 3.434202 4.439873 4.168309 19 H 5.982940 2.134034 3.240554 4.289792 4.201348 20 H 4.168794 2.852499 2.155788 3.464706 4.451546 21 H 4.892632 3.058671 2.152339 3.195041 4.308942 22 H 3.614949 3.505586 2.159694 2.818927 4.175186 23 H 2.783641 4.451515 3.463637 2.157045 2.800364 24 H 2.784159 4.160348 2.799805 2.157059 3.463727 25 H 4.013511 4.273184 3.149383 2.143678 3.148205 26 H 4.154679 4.159781 4.449555 3.459965 2.156034 27 H 3.640572 4.472669 4.176050 2.816829 2.160318 28 H 4.905584 4.205268 4.312776 3.206019 2.151568 29 H 5.313734 2.834823 4.169907 4.439879 3.433390 30 H 5.212026 3.468653 4.470857 4.157138 2.790476 31 H 5.983899 2.975613 4.200282 4.289501 3.241145 32 S 5.343076 4.518800 5.457932 6.006341 5.457253 11 12 13 14 15 11 C 0.000000 12 C 2.578771 0.000000 13 C 3.772667 3.214019 0.000000 14 C 3.787511 5.191656 3.232751 0.000000 15 C 2.622752 5.156191 5.213288 3.235421 0.000000 16 C 1.500118 3.122069 5.157525 5.190985 3.209982 17 H 3.468087 1.097940 2.830490 5.410230 5.931066 18 H 2.831901 1.102083 4.122065 5.891053 5.422844 19 H 2.977169 1.103906 3.765292 5.669713 5.485152 20 H 4.156391 2.996594 1.101041 4.181642 5.917722 21 H 4.213427 3.445778 1.103207 3.714117 5.680850 22 H 4.470081 4.256392 1.099134 2.890313 5.447652 23 H 4.160641 5.917755 4.223239 1.099319 2.933013 24 H 4.451167 5.428687 2.927990 1.099340 4.226843 25 H 4.272762 5.620122 3.612575 1.102128 3.613035 26 H 2.858823 5.410337 5.913680 4.173389 1.101142 27 H 3.508145 5.931673 5.445765 2.885052 1.099027 28 H 3.044093 5.506691 5.687697 3.737877 1.103256 29 H 2.158714 2.947254 5.426823 5.890753 4.116926 30 H 2.162839 4.182028 5.931370 5.407907 2.823777 31 H 2.134076 3.277507 5.485685 5.669887 3.763270 32 S 4.517604 4.265798 6.267177 7.267651 6.264673 16 17 18 19 20 16 C 0.000000 17 H 4.181415 0.000000 18 H 2.943610 1.782857 0.000000 19 H 3.280705 1.785761 1.784445 0.000000 20 H 5.405720 2.301335 3.774053 3.689916 0.000000 21 H 5.519780 3.054256 4.487787 3.683713 1.779699 22 H 5.928988 3.862226 5.099392 4.850690 1.781893 23 H 5.428576 6.225900 6.485937 6.443464 5.090076 24 H 5.917351 5.431077 6.150541 6.006647 3.793274 25 H 5.618801 5.855327 6.427822 5.909175 4.673431 26 H 3.008423 6.255388 5.455100 5.791132 6.480258 27 H 4.258505 6.589306 6.253485 6.338821 6.214010 28 H 3.417048 6.345922 5.843100 5.622104 6.468209 29 H 1.102030 3.955754 2.389777 3.241455 5.453494 30 H 1.098044 5.214881 3.953987 4.373395 6.253615 31 H 1.103869 4.370499 3.233664 3.053736 5.780333 32 S 4.264814 4.617475 3.331655 5.096394 5.794665 21 22 23 24 25 21 H 0.000000 22 H 1.783108 0.000000 23 H 4.788608 3.841582 0.000000 24 H 3.512880 2.249545 1.776833 0.000000 25 H 3.777559 3.310368 1.784323 1.784147 0.000000 26 H 6.464861 6.203728 3.782091 5.080637 4.667941 27 H 5.968791 5.458958 2.250133 3.842475 3.293121 28 H 5.964429 5.987414 3.541911 4.811434 3.803009 29 H 5.863810 6.248621 6.149566 6.486247 6.427477 30 H 6.353892 6.585215 5.429573 6.224703 5.851200 31 H 5.635629 6.340112 6.008226 6.443005 5.908969 32 S 7.044068 6.891404 7.442678 7.444127 8.136130 26 27 28 29 30 26 H 0.000000 27 H 1.782401 0.000000 28 H 1.779166 1.783209 0.000000 29 H 3.779230 5.104585 4.458604 0.000000 30 H 2.313976 3.864234 3.017939 1.782882 0.000000 31 H 3.708942 4.848578 3.656717 1.784343 1.785832 32 S 5.787875 6.910313 7.022737 3.329526 4.620149 31 32 31 H 0.000000 32 S 5.093377 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.483070 0.001206 -0.584818 2 16 0 0.944735 -1.802947 -0.457581 3 16 0 3.019451 -1.573845 -0.407365 4 16 0 3.021092 1.574933 -0.401137 5 16 0 0.944922 1.802579 -0.453875 6 8 0 -1.104021 0.003333 -2.162954 7 6 0 -1.084808 0.703766 1.676769 8 6 0 -2.024750 1.168750 0.670848 9 6 0 -2.656298 -0.001087 0.106890 10 6 0 -2.024450 -1.170593 0.669601 11 6 0 -1.084093 -0.705887 1.675486 12 6 0 -0.265787 1.559134 2.597501 13 6 0 -2.378886 2.605249 0.413383 14 6 0 -3.741457 -0.000626 -0.929559 15 6 0 -2.376706 -2.608039 0.414615 16 6 0 -0.265702 -1.562934 2.595303 17 1 0 -0.238642 2.605382 2.265687 18 1 0 0.770864 1.191240 2.665287 19 1 0 -0.705984 1.525916 3.609297 20 1 0 -1.480483 3.241387 0.435531 21 1 0 -3.071864 2.976944 1.187133 22 1 0 -2.862121 2.728580 -0.566092 23 1 0 -3.674757 -0.887951 -1.575090 24 1 0 -3.676663 0.888879 -1.572311 25 1 0 -4.728987 -0.002262 -0.440205 26 1 0 -1.474152 -3.238812 0.408595 27 1 0 -2.887719 -2.730297 -0.550672 28 1 0 -3.044129 -2.987388 1.206961 29 1 0 0.772259 -1.198533 2.661034 30 1 0 -0.242668 -2.609497 2.263829 31 1 0 -0.703864 -1.527819 3.607877 32 16 0 3.302859 -0.001923 0.858278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4185544 0.2341205 0.2132048 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2291.5903466655 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39984 LenP2D= 83409. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.45D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001040 -0.000391 -0.000515 Ang= 0.14 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20734923. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 508. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 531 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 508. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 816 141. Error on total polarization charges = 0.01954 SCF Done: E(RMN15L) = -2534.03397762 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39984 LenP2D= 83409. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000187083 0.000289330 -0.000123216 2 16 0.000024959 -0.000184360 0.000014952 3 16 0.000049314 0.000083323 0.000004785 4 16 -0.000065403 -0.000073544 0.000010355 5 16 0.000194548 0.000005334 -0.000024321 6 8 -0.000054657 -0.000059732 0.000052743 7 6 0.000091791 0.000013637 -0.000026684 8 6 -0.000142560 -0.000135726 0.000172781 9 6 0.000138096 -0.000038047 -0.000048959 10 6 -0.000007547 0.000056843 0.000017592 11 6 -0.000028775 0.000071651 -0.000002868 12 6 0.000019876 -0.000000749 -0.000065829 13 6 0.000016431 -0.000025696 -0.000004592 14 6 -0.000018530 -0.000050686 0.000042981 15 6 -0.000052201 -0.000017961 -0.000050998 16 6 -0.000036934 0.000069586 0.000030655 17 1 -0.000001101 0.000019274 -0.000006867 18 1 -0.000001458 -0.000031021 -0.000005954 19 1 0.000021942 -0.000008254 0.000022806 20 1 -0.000009891 0.000021349 0.000031244 21 1 0.000031700 0.000015508 -0.000019224 22 1 -0.000024869 -0.000017847 -0.000042910 23 1 0.000001077 -0.000030646 0.000001093 24 1 -0.000023693 0.000025022 0.000006711 25 1 0.000011332 0.000010430 0.000005984 26 1 0.000007114 -0.000003439 -0.000000235 27 1 0.000014206 -0.000001945 -0.000028110 28 1 0.000017478 0.000004183 0.000020515 29 1 0.000001675 0.000005842 0.000003577 30 1 0.000024466 -0.000023623 -0.000010612 31 1 -0.000006274 0.000009487 0.000013539 32 16 -0.000005031 0.000002479 0.000009064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289330 RMS 0.000063227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137465 RMS 0.000027314 Search for a local minimum. Step number 36 out of a maximum of 192 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 27 30 31 32 33 34 35 36 DE= -6.14D-06 DEPred=-4.68D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 3.3941D+00 1.3376D-01 Trust test= 1.31D+00 RLast= 4.46D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 0 0 1 -1 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00073 0.00150 0.00237 0.00405 0.00512 Eigenvalues --- 0.00702 0.00923 0.00947 0.01839 0.01921 Eigenvalues --- 0.02188 0.02891 0.03520 0.03915 0.04114 Eigenvalues --- 0.04488 0.04803 0.04907 0.05267 0.05275 Eigenvalues --- 0.05518 0.05745 0.05759 0.05779 0.05856 Eigenvalues --- 0.05879 0.05930 0.05937 0.05955 0.06042 Eigenvalues --- 0.06069 0.06938 0.07731 0.09125 0.09213 Eigenvalues --- 0.09975 0.12520 0.13155 0.15563 0.15843 Eigenvalues --- 0.15958 0.15987 0.15992 0.16001 0.16004 Eigenvalues --- 0.16009 0.16023 0.16029 0.16056 0.16079 Eigenvalues --- 0.16091 0.16187 0.16279 0.16700 0.17804 Eigenvalues --- 0.18639 0.19697 0.20927 0.22070 0.22473 Eigenvalues --- 0.22900 0.23720 0.24310 0.31544 0.32135 Eigenvalues --- 0.32657 0.33161 0.33386 0.33631 0.33977 Eigenvalues --- 0.35232 0.36104 0.38056 0.38668 0.44883 Eigenvalues --- 0.52375 0.57418 0.57541 0.57589 0.57610 Eigenvalues --- 0.57660 0.57712 0.57766 0.57847 0.57860 Eigenvalues --- 0.57884 0.57935 0.57952 0.58062 0.58216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 RFO step: Lambda=-2.50055560D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24078 -0.03242 -0.08398 -0.07434 -0.04875 RFO-DIIS coefs: -0.00129 Iteration 1 RMS(Cart)= 0.00134711 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000641 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35449 -0.00011 0.00014 -0.00126 -0.00112 4.35337 R2 4.35099 0.00014 -0.00007 0.00085 0.00078 4.35177 R3 3.20480 0.00008 -0.00008 0.00020 0.00012 3.20492 R4 4.61746 -0.00000 0.00057 -0.00048 0.00008 4.61754 R5 4.35730 0.00001 0.00039 0.00011 0.00049 4.35779 R6 4.30981 -0.00002 -0.00126 0.00045 -0.00081 4.30900 R7 4.35971 -0.00001 -0.00222 0.00120 -0.00103 4.35868 R8 4.61735 0.00000 -0.00088 0.00041 -0.00048 4.61687 R9 3.94562 0.00007 -0.00074 0.00131 0.00057 3.94619 R10 3.85111 0.00000 0.00008 -0.00041 -0.00033 3.85078 R11 3.94816 -0.00008 -0.00000 -0.00069 -0.00070 3.94747 R12 3.85059 0.00002 -0.00032 0.00019 -0.00013 3.85046 R13 2.74601 0.00011 -0.00011 0.00031 0.00021 2.74622 R14 2.66386 0.00012 -0.00048 0.00050 0.00003 2.66389 R15 2.83471 0.00006 -0.00025 0.00027 0.00002 2.83473 R16 2.72895 -0.00006 0.00001 -0.00026 -0.00024 2.72871 R17 2.83788 0.00002 -0.00006 0.00007 0.00001 2.83789 R18 2.72777 0.00007 0.00054 -0.00003 0.00052 2.72829 R19 2.83572 0.00008 -0.00035 0.00035 -0.00001 2.83572 R20 2.74630 -0.00001 -0.00001 -0.00002 -0.00001 2.74629 R21 2.83796 -0.00003 0.00003 -0.00010 -0.00007 2.83789 R22 2.83481 0.00004 -0.00005 0.00014 0.00009 2.83490 R23 2.07481 -0.00002 0.00009 -0.00006 0.00003 2.07484 R24 2.08263 -0.00003 0.00003 -0.00006 -0.00003 2.08261 R25 2.08608 -0.00003 0.00014 -0.00012 0.00002 2.08609 R26 2.08067 -0.00001 0.00015 -0.00009 0.00006 2.08073 R27 2.08476 -0.00001 0.00012 -0.00007 0.00005 2.08481 R28 2.07706 -0.00002 -0.00001 -0.00006 -0.00007 2.07699 R29 2.07741 -0.00001 0.00001 -0.00005 -0.00004 2.07737 R30 2.07745 -0.00003 0.00011 -0.00008 0.00003 2.07748 R31 2.08272 -0.00002 0.00014 -0.00010 0.00003 2.08275 R32 2.08086 -0.00000 0.00017 -0.00011 0.00006 2.08092 R33 2.07686 -0.00003 0.00005 -0.00005 -0.00001 2.07685 R34 2.08485 -0.00003 0.00014 -0.00011 0.00002 2.08487 R35 2.08254 -0.00000 0.00008 -0.00006 0.00002 2.08255 R36 2.07500 -0.00003 0.00007 -0.00009 -0.00002 2.07498 R37 2.08601 -0.00001 0.00010 -0.00007 0.00003 2.08604 A1 1.79787 -0.00003 -0.00015 -0.00005 -0.00021 1.79766 A2 1.85380 0.00000 -0.00049 0.00050 0.00001 1.85381 A3 1.90351 0.00003 0.00100 -0.00057 0.00043 1.90394 A4 2.46654 0.00005 0.00071 -0.00015 0.00054 2.46708 A5 2.18084 0.00005 0.00000 0.00075 0.00075 2.18159 A6 1.55708 0.00003 -0.00024 0.00075 0.00051 1.55759 A7 1.44522 0.00002 0.00070 -0.00019 0.00052 1.44575 A8 1.85358 0.00001 0.00000 -0.00020 -0.00020 1.85338 A9 1.44561 -0.00000 -0.00038 0.00024 -0.00012 1.44549 A10 1.55835 0.00001 0.00019 -0.00036 -0.00016 1.55819 A11 2.18283 -0.00001 0.00036 -0.00063 -0.00026 2.18257 A12 2.46679 0.00001 -0.00016 0.00021 0.00002 2.46681 A13 1.90324 0.00002 -0.00083 0.00079 -0.00004 1.90321 A14 2.45084 -0.00002 -0.00022 0.00003 -0.00021 2.45063 A15 1.83517 -0.00005 -0.00022 -0.00003 -0.00025 1.83493 A16 1.50408 -0.00004 0.00008 -0.00037 -0.00028 1.50380 A17 1.83587 -0.00002 0.00064 -0.00065 -0.00000 1.83587 A18 2.45140 -0.00002 0.00076 -0.00069 0.00006 2.45146 A19 1.02968 0.00001 0.00009 0.00006 0.00015 1.02982 A20 1.02189 0.00001 0.00022 -0.00009 0.00014 1.02203 A21 1.06372 0.00001 0.00033 -0.00024 0.00010 1.06381 A22 1.02196 0.00004 -0.00007 0.00009 0.00003 1.02199 A23 1.02950 0.00002 0.00023 0.00001 0.00025 1.02975 A24 2.13072 0.00007 0.00042 0.00072 0.00114 2.13186 A25 1.81086 -0.00005 0.00013 -0.00017 -0.00005 1.81081 A26 1.81042 0.00002 -0.00050 0.00017 -0.00034 1.81007 A27 2.13235 -0.00001 -0.00053 -0.00019 -0.00072 2.13164 A28 2.21131 0.00002 0.00063 -0.00020 0.00043 2.21174 A29 1.89620 -0.00002 -0.00005 -0.00002 -0.00008 1.89612 A30 2.20881 0.00000 -0.00008 -0.00028 -0.00036 2.20845 A31 2.17791 0.00001 0.00013 0.00030 0.00043 2.17834 A32 2.15156 0.00002 -0.00058 0.00010 -0.00047 2.15109 A33 1.86921 0.00000 0.00010 0.00007 0.00017 1.86938 A34 2.18622 -0.00001 0.00002 -0.00018 -0.00016 2.18606 A35 2.22032 0.00001 0.00004 0.00012 0.00015 2.22047 A36 2.07100 -0.00000 0.00069 -0.00061 0.00008 2.07108 A37 1.88879 0.00002 -0.00009 0.00000 -0.00009 1.88870 A38 2.19659 -0.00003 0.00028 -0.00002 0.00025 2.19684 A39 2.19696 0.00001 -0.00015 -0.00000 -0.00015 2.19682 A40 2.15382 0.00001 0.00042 0.00009 0.00051 2.15433 A41 1.86919 0.00002 -0.00034 0.00031 -0.00003 1.86915 A42 2.22261 0.00000 0.00019 -0.00002 0.00017 2.22278 A43 2.18384 -0.00002 0.00001 -0.00022 -0.00022 2.18361 A44 2.21224 0.00000 -0.00036 -0.00012 -0.00048 2.21177 A45 1.89659 -0.00003 0.00036 -0.00029 0.00007 1.89667 A46 2.17857 0.00003 -0.00041 0.00052 0.00011 2.17868 A47 2.20771 -0.00000 0.00007 -0.00022 -0.00017 2.20754 A48 1.95129 0.00001 -0.00024 0.00008 -0.00016 1.95113 A49 1.94011 0.00002 0.00020 0.00003 0.00023 1.94034 A50 1.90466 -0.00000 0.00006 -0.00001 0.00005 1.90472 A51 1.88960 -0.00002 0.00003 -0.00009 -0.00006 1.88954 A52 1.89181 -0.00001 0.00007 -0.00013 -0.00006 1.89176 A53 1.88459 -0.00000 -0.00012 0.00011 -0.00001 1.88458 A54 1.93563 -0.00004 0.00041 -0.00041 -0.00000 1.93563 A55 1.92855 0.00001 0.00008 -0.00005 0.00003 1.92858 A56 1.94313 0.00004 -0.00025 0.00033 0.00008 1.94321 A57 1.87945 0.00001 -0.00033 0.00005 -0.00027 1.87917 A58 1.88792 0.00000 0.00010 0.00007 0.00017 1.88809 A59 1.88708 -0.00001 -0.00002 0.00001 -0.00001 1.88707 A60 1.94063 0.00003 0.00005 -0.00003 0.00002 1.94064 A61 1.94062 0.00001 0.00027 -0.00011 0.00016 1.94078 A62 1.91908 -0.00000 -0.00032 0.00032 0.00000 1.91908 A63 1.88199 -0.00003 0.00019 -0.00038 -0.00019 1.88180 A64 1.89009 -0.00001 -0.00007 0.00008 0.00001 1.89010 A65 1.88979 -0.00000 -0.00013 0.00012 -0.00001 1.88978 A66 1.93581 -0.00001 -0.00018 -0.00002 -0.00019 1.93562 A67 1.94407 -0.00003 0.00019 -0.00019 0.00000 1.94407 A68 1.92738 0.00002 0.00002 0.00010 0.00012 1.92750 A69 1.88871 0.00001 -0.00014 0.00005 -0.00009 1.88863 A70 1.87844 -0.00000 -0.00003 0.00013 0.00011 1.87855 A71 1.88731 0.00000 0.00012 -0.00007 0.00005 1.88736 A72 1.94066 0.00001 -0.00004 -0.00001 -0.00005 1.94061 A73 1.95075 -0.00001 0.00020 -0.00015 0.00005 1.95080 A74 1.90470 0.00001 -0.00010 0.00015 0.00005 1.90475 A75 1.88958 -0.00000 0.00007 -0.00007 0.00000 1.88958 A76 1.88454 0.00000 -0.00013 0.00017 0.00004 1.88458 A77 1.89184 -0.00000 -0.00001 -0.00008 -0.00009 1.89175 A78 1.76586 0.00001 -0.00032 0.00039 0.00006 1.76591 D1 -0.07753 0.00001 -0.00010 0.00224 0.00215 -0.07539 D2 1.86736 0.00001 -0.00033 0.00218 0.00184 1.86920 D3 -1.59256 0.00002 0.00015 0.00212 0.00226 -1.59031 D4 -1.91984 0.00000 -0.00062 0.00301 0.00238 -1.91746 D5 -2.72618 -0.00002 -0.00060 0.00235 0.00177 -2.72441 D6 -2.57281 -0.00000 0.00022 0.00175 0.00199 -2.57081 D7 -1.96189 -0.00001 0.00061 0.00147 0.00207 -1.95982 D8 0.07595 -0.00002 0.00209 -0.00133 0.00076 0.07671 D9 -1.86911 -0.00002 0.00270 -0.00179 0.00091 -1.86820 D10 1.96065 0.00001 0.00305 -0.00186 0.00119 1.96185 D11 2.57142 0.00003 0.00287 -0.00164 0.00122 2.57264 D12 2.72385 0.00003 0.00247 -0.00093 0.00152 2.72537 D13 1.91624 0.00001 0.00134 0.00000 0.00136 1.91760 D14 1.59050 -0.00001 0.00263 -0.00139 0.00125 1.59175 D15 1.41054 -0.00002 0.00072 -0.00072 0.00000 1.41054 D16 -0.35813 0.00001 0.00105 -0.00078 0.00029 -0.35784 D17 -2.22228 0.00001 0.00158 -0.00076 0.00081 -2.22147 D18 -2.77881 0.00003 0.00023 0.00044 0.00067 -2.77814 D19 2.75095 0.00001 -0.00017 0.00059 0.00042 2.75136 D20 2.71751 -0.00002 0.00126 -0.00197 -0.00071 2.71681 D21 0.79479 -0.00001 0.00095 -0.00134 -0.00040 0.79440 D22 -1.06576 -0.00001 0.00091 -0.00103 -0.00013 -1.06589 D23 -2.79734 -0.00002 -0.00002 -0.00024 -0.00027 -2.79761 D24 2.76642 -0.00001 -0.00017 -0.00018 -0.00034 2.76608 D25 -1.86957 0.00001 0.00170 -0.00114 0.00055 -1.86901 D26 1.87043 -0.00002 0.00126 -0.00128 -0.00002 1.87042 D27 0.00042 -0.00000 0.00116 -0.00068 0.00047 0.00090 D28 2.79797 -0.00001 0.00028 0.00002 0.00030 2.79826 D29 -2.79870 0.00002 0.00011 0.00014 0.00025 -2.79845 D30 -0.79063 0.00000 0.00132 -0.00104 0.00029 -0.79034 D31 -2.71178 -0.00000 0.00201 -0.00204 -0.00005 -2.71183 D32 1.06985 0.00001 0.00081 -0.00035 0.00045 1.07030 D33 -2.76344 -0.00001 0.00002 0.00012 0.00015 -2.76329 D34 2.80026 -0.00003 0.00027 -0.00009 0.00018 2.80044 D35 0.35890 -0.00004 0.00127 -0.00170 -0.00044 0.35846 D36 -1.40965 -0.00002 0.00114 -0.00154 -0.00039 -1.41004 D37 2.22306 -0.00002 0.00150 -0.00130 0.00023 2.22329 D38 -2.75189 -0.00004 0.00034 -0.00057 -0.00024 -2.75213 D39 2.77726 -0.00000 0.00030 -0.00042 -0.00012 2.77714 D40 0.73643 -0.00002 -0.00106 -0.00224 -0.00330 0.73313 D41 -1.45147 0.00003 0.00060 0.00110 0.00170 -1.44976 D42 -0.73327 0.00002 -0.00287 0.00048 -0.00239 -0.73567 D43 1.44895 0.00002 0.00152 0.00041 0.00192 1.45087 D44 0.05644 -0.00000 -0.00009 -0.00040 -0.00049 0.05595 D45 3.07492 0.00000 0.00120 -0.00034 0.00086 3.07578 D46 -3.06115 0.00000 0.00011 -0.00009 0.00002 -3.06113 D47 -0.04266 0.00001 0.00140 -0.00003 0.00137 -0.04129 D48 -0.00091 -0.00001 0.00028 0.00003 0.00030 -0.00060 D49 -3.11685 -0.00001 -0.00040 0.00002 -0.00037 -3.11723 D50 3.11720 -0.00002 0.00007 -0.00028 -0.00021 3.11699 D51 0.00126 -0.00002 -0.00060 -0.00029 -0.00088 0.00037 D52 1.25140 -0.00000 0.00127 -0.00137 -0.00011 1.25129 D53 -0.86252 0.00000 0.00126 -0.00133 -0.00008 -0.86259 D54 -2.93920 -0.00001 0.00125 -0.00149 -0.00024 -2.93945 D55 -0.26738 -0.00000 0.00091 -0.00126 -0.00035 -0.26773 D56 -2.38129 -0.00000 0.00090 -0.00122 -0.00032 -2.38162 D57 1.82520 -0.00001 0.00089 -0.00138 -0.00049 1.82471 D58 2.90191 0.00001 0.00115 -0.00090 0.00025 2.90216 D59 0.78800 0.00001 0.00114 -0.00086 0.00027 0.78827 D60 -1.28869 0.00000 0.00113 -0.00102 0.00011 -1.28858 D61 -0.09040 0.00001 -0.00011 0.00062 0.00051 -0.08990 D62 3.09338 0.00001 -0.00100 0.00106 0.00006 3.09344 D63 -3.10575 0.00001 -0.00143 0.00059 -0.00085 -3.10660 D64 0.07803 0.00001 -0.00232 0.00103 -0.00129 0.07673 D65 -0.97572 0.00003 0.00247 0.00189 0.00436 -0.97136 D66 -3.05854 0.00004 0.00257 0.00212 0.00469 -3.05385 D67 1.12738 0.00003 0.00271 0.00192 0.00463 1.13201 D68 0.74092 0.00001 0.00219 0.00144 0.00363 0.74455 D69 -1.34189 0.00002 0.00229 0.00167 0.00395 -1.33794 D70 2.84402 0.00001 0.00243 0.00147 0.00390 2.84791 D71 -2.54859 0.00001 0.00375 0.00150 0.00524 -2.54335 D72 1.65178 0.00003 0.00384 0.00172 0.00557 1.65735 D73 -0.44549 0.00002 0.00398 0.00153 0.00551 -0.43998 D74 0.08985 -0.00002 0.00025 -0.00058 -0.00033 0.08952 D75 3.10403 -0.00002 -0.00102 -0.00007 -0.00109 3.10294 D76 -3.09395 -0.00002 0.00116 -0.00103 0.00013 -3.09382 D77 -0.07976 -0.00002 -0.00012 -0.00051 -0.00063 -0.08040 D78 1.04807 -0.00001 0.00009 0.00104 0.00113 1.04920 D79 -1.04920 -0.00000 -0.00036 0.00162 0.00125 -1.04795 D80 3.14122 -0.00000 -0.00017 0.00133 0.00115 -3.14081 D81 2.59331 -0.00000 0.00144 0.00051 0.00196 2.59527 D82 0.49603 0.00001 0.00099 0.00109 0.00208 0.49811 D83 -1.59673 0.00000 0.00118 0.00080 0.00198 -1.59475 D84 -0.49882 -0.00000 0.00040 0.00103 0.00143 -0.49739 D85 -2.59610 0.00001 -0.00006 0.00161 0.00156 -2.59454 D86 1.59432 0.00000 0.00013 0.00132 0.00146 1.59578 D87 -0.05500 0.00002 -0.00033 0.00035 0.00002 -0.05498 D88 3.06041 0.00002 0.00034 0.00037 0.00071 3.06112 D89 -3.07277 0.00001 0.00089 -0.00017 0.00072 -3.07204 D90 0.04264 0.00001 0.00157 -0.00015 0.00142 0.04405 D91 0.94594 -0.00000 -0.00019 0.00017 -0.00002 0.94593 D92 -1.15893 0.00000 -0.00002 0.00025 0.00022 -1.15870 D93 3.02686 0.00000 -0.00032 0.00040 0.00008 3.02694 D94 2.52119 -0.00001 0.00045 -0.00005 0.00041 2.52159 D95 0.41632 -0.00000 0.00062 0.00003 0.00064 0.41696 D96 -1.68108 -0.00000 0.00032 0.00017 0.00050 -1.68058 D97 -0.76945 -0.00001 -0.00106 0.00059 -0.00046 -0.76991 D98 -2.87432 0.00000 -0.00089 0.00067 -0.00023 -2.87454 D99 1.31147 0.00000 -0.00119 0.00082 -0.00037 1.31110 D100 0.85807 0.00000 0.00054 0.00180 0.00235 0.86042 D101 -1.25582 0.00001 0.00034 0.00200 0.00235 -1.25348 D102 2.93506 0.00001 0.00030 0.00209 0.00239 2.93745 D103 -0.79379 -0.00000 0.00032 0.00203 0.00235 -0.79144 D104 -2.90768 0.00000 0.00012 0.00223 0.00235 -2.90533 D105 1.28320 0.00001 0.00008 0.00232 0.00240 1.28560 D106 2.37803 -0.00000 -0.00047 0.00202 0.00155 2.37958 D107 0.26413 0.00000 -0.00067 0.00222 0.00155 0.26569 D108 -1.82817 0.00001 -0.00072 0.00231 0.00160 -1.82657 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008028 0.001800 NO RMS Displacement 0.001347 0.001200 NO Predicted change in Energy=-1.201642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.152410 -2.266868 10.884199 2 16 0 1.235687 0.001892 11.275158 3 16 0 3.011843 1.090218 11.128416 4 16 0 4.814947 -1.317947 10.199058 5 16 0 3.299080 -2.755167 10.208533 6 8 0 0.955027 -3.001706 12.399904 7 6 0 0.649414 -2.653134 8.524441 8 6 0 0.354671 -3.803973 9.361455 9 6 0 -0.712527 -3.417746 10.254188 10 6 0 -0.983996 -2.014182 10.052369 11 6 0 -0.156938 -1.574573 8.941188 12 6 0 1.619320 -2.605443 7.381095 13 6 0 0.943881 -5.174547 9.189386 14 6 0 -1.383239 -4.307336 11.259458 15 6 0 -2.040612 -1.184712 10.723770 16 6 0 -0.167371 -0.216415 8.304168 17 1 0 2.302127 -3.465215 7.389694 18 1 0 2.223573 -1.684243 7.409852 19 1 0 1.058548 -2.615563 6.430276 20 1 0 2.021768 -5.114426 8.972797 21 1 0 0.461867 -5.699349 8.347147 22 1 0 0.809362 -5.784139 10.093993 23 1 0 -1.717939 -3.734658 12.136082 24 1 0 -0.700943 -5.093965 11.611976 25 1 0 -2.263408 -4.791111 10.805596 26 1 0 -1.680545 -0.159567 10.902700 27 1 0 -2.336922 -1.618086 11.689295 28 1 0 -2.939324 -1.116973 10.087432 29 1 0 0.857253 0.144099 8.117976 30 1 0 -0.683951 0.523120 8.930197 31 1 0 -0.689252 -0.276143 7.333277 32 16 0 3.900596 0.343401 9.453668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.303705 0.000000 3 S 3.845407 2.088233 0.000000 4 S 3.845003 3.963718 3.148674 0.000000 5 S 2.302858 3.605087 3.964300 2.088910 0.000000 6 O 1.695968 3.219538 4.753000 4.751605 3.218303 7 C 2.443495 3.867729 5.135605 4.683880 3.141227 8 C 2.306042 4.350064 5.842587 5.174550 3.238376 9 C 2.280224 4.065937 5.912440 5.913134 4.066212 10 C 2.306516 3.238327 5.173191 5.842430 4.349503 11 C 2.443145 3.141984 4.682547 5.134952 3.865750 12 C 3.550264 4.702031 5.444211 4.450908 3.292174 13 C 3.372013 5.588481 6.876306 5.556794 3.526900 14 C 3.276254 5.042664 6.961860 6.962643 5.043588 15 C 3.375231 3.527916 5.555749 6.876900 5.589642 16 C 3.550034 3.292873 4.448715 5.443112 4.699803 17 H 3.869038 5.315539 5.935799 4.337920 3.073099 18 H 3.682109 4.331231 4.706030 3.824796 3.183741 19 H 4.468538 5.509568 6.294497 5.477048 4.394849 20 H 3.538054 5.665288 6.642630 4.870196 2.953755 21 H 4.323819 6.455710 7.767629 6.447911 4.492521 22 H 3.621230 5.920731 7.292307 6.000218 3.922561 23 H 3.458399 4.840134 6.831226 7.229879 5.463088 24 H 3.457898 5.461844 7.229297 6.832254 4.841469 25 H 4.248034 5.952901 7.907118 7.907835 5.953387 26 H 3.530820 2.944352 4.861216 6.635388 5.658239 27 H 3.639304 3.944538 6.021527 7.311643 5.937182 28 H 4.324278 4.482552 6.432086 7.757677 6.451048 29 H 3.681286 3.182960 3.821014 4.704446 4.328820 30 H 3.869674 3.074985 4.337357 5.936111 5.314682 31 H 4.468081 4.395580 5.474315 6.292397 5.506309 32 S 4.051229 3.245951 2.037744 2.037577 3.245423 6 7 8 9 10 6 O 0.000000 7 C 3.903091 0.000000 8 C 3.199411 1.453237 0.000000 9 C 2.749167 2.330567 1.443971 0.000000 10 C 3.200926 2.326124 2.339389 1.443751 0.000000 11 C 3.903318 1.409672 2.325638 2.330222 1.453274 12 C 5.078066 1.500077 2.637734 3.788405 3.776579 13 C 3.876698 2.624192 1.501749 2.638909 3.801230 14 C 2.910803 3.787925 2.622235 1.500597 2.622024 15 C 3.883909 3.772208 3.801816 2.640219 1.501745 16 C 5.078649 2.579391 3.776369 3.787915 2.637243 17 H 5.208812 2.163004 2.791986 4.158812 4.471458 18 H 5.314653 2.158479 3.434357 4.440266 4.168963 19 H 5.983000 2.134087 3.240305 4.289815 4.201572 20 H 4.164923 2.853477 2.155819 3.463676 4.451022 21 H 4.893396 3.057128 2.152385 3.197143 4.310308 22 H 3.616680 3.506034 2.159726 2.818089 4.174978 23 H 2.784164 4.451742 3.463968 2.157038 2.800101 24 H 2.782196 4.161010 2.800580 2.157182 3.463749 25 H 4.012744 4.273072 3.148701 2.143692 3.148901 26 H 4.155191 4.159652 4.449633 3.460254 2.155885 27 H 3.640920 4.472788 4.176316 2.817263 2.160284 28 H 4.905682 4.204970 4.312471 3.206242 2.151632 29 H 5.314184 2.834241 4.169664 4.440084 3.433693 30 H 5.210520 3.468587 4.470845 4.157427 2.790556 31 H 5.983566 2.976740 4.201055 4.289748 3.240543 32 S 5.342886 4.518061 5.457363 6.005661 5.456728 11 12 13 14 15 11 C 0.000000 12 C 2.579084 0.000000 13 C 3.772694 3.213476 0.000000 14 C 3.787635 5.191675 3.233070 0.000000 15 C 2.622559 5.156263 5.213474 3.235719 0.000000 16 C 1.500166 3.122784 5.157671 5.191118 3.209533 17 H 3.468236 1.097956 2.829406 5.409821 5.930947 18 H 2.832640 1.102069 4.121477 5.891449 5.423546 19 H 2.977541 1.103914 3.764869 5.669693 5.485091 20 H 4.156719 2.998412 1.101075 4.180225 5.917050 21 H 4.213025 3.441687 1.103232 3.718020 5.682665 22 H 4.470251 4.256755 1.099096 2.889075 5.447357 23 H 4.160534 5.917967 4.223930 1.099298 2.932741 24 H 4.451424 5.429247 2.929315 1.099356 4.226806 25 H 4.273096 5.619602 3.611905 1.102146 3.614201 26 H 2.858522 5.410464 5.913804 4.173685 1.101175 27 H 3.508036 5.931889 5.446249 2.885539 1.099023 28 H 3.043837 5.506454 5.687677 3.738109 1.103267 29 H 2.158725 2.946815 5.426179 5.891008 4.117465 30 H 2.162910 4.182425 5.931309 5.408120 2.823849 31 H 2.134164 3.279852 5.486950 5.669835 3.761265 32 S 4.517172 4.265613 6.265761 7.266990 6.264682 16 17 18 19 20 16 C 0.000000 17 H 4.182031 0.000000 18 H 2.944644 1.782818 0.000000 19 H 3.281808 1.785744 1.784435 0.000000 20 H 5.406469 2.303196 3.774874 3.692766 0.000000 21 H 5.519090 3.048709 4.483660 3.679696 1.779568 22 H 5.929337 3.862511 5.100368 4.850237 1.782000 23 H 5.428247 6.225892 6.486676 6.443406 5.088766 24 H 5.917499 5.431292 6.151166 6.007355 3.791945 25 H 5.619463 5.854101 6.427807 5.908623 4.671875 26 H 3.007540 6.255414 5.455892 5.791125 6.479373 27 H 4.258019 6.589327 6.254288 6.338885 6.213045 28 H 3.416834 6.345458 5.843520 5.621703 6.467957 29 H 1.102040 3.955402 2.389792 3.241078 5.453338 30 H 1.098035 5.215039 3.954440 4.374614 6.253371 31 H 1.103882 4.372838 3.236225 3.056649 5.783306 32 S 4.264165 4.617429 3.331806 5.096431 5.792159 21 22 23 24 25 21 H 0.000000 22 H 1.783091 0.000000 23 H 4.792453 3.841582 0.000000 24 H 3.518200 2.249808 1.776706 0.000000 25 H 3.781004 3.306720 1.784327 1.784171 0.000000 26 H 6.466063 6.203987 3.782050 5.080451 4.669085 27 H 5.971590 5.458946 2.250030 3.842414 3.294604 28 H 5.966143 5.986245 3.541331 4.811554 3.804197 29 H 5.861291 6.249076 6.149922 6.486396 6.427917 30 H 6.353895 6.585281 5.429135 6.224458 5.852594 31 H 5.635971 6.340774 6.007201 6.443510 5.909306 32 S 7.040176 6.892931 7.442705 7.442944 8.135470 26 27 28 29 30 26 H 0.000000 27 H 1.782369 0.000000 28 H 1.779273 1.783246 0.000000 29 H 3.779857 5.105132 4.459041 0.000000 30 H 2.313013 3.863897 3.019239 1.782883 0.000000 31 H 3.706351 4.846702 3.654475 1.784386 1.785779 32 S 5.788075 6.910289 7.022738 3.329524 4.617835 31 32 31 H 0.000000 32 S 5.093780 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.483164 0.001217 -0.584676 2 16 0 0.945134 -1.801920 -0.459298 3 16 0 3.020210 -1.574073 -0.405803 4 16 0 3.020458 1.574599 -0.402599 5 16 0 0.944701 1.803162 -0.452946 6 8 0 -1.104379 0.004484 -2.162773 7 6 0 -1.084767 0.702847 1.677283 8 6 0 -2.025012 1.168289 0.671698 9 6 0 -2.656071 -0.001114 0.106619 10 6 0 -2.024056 -1.171098 0.668858 11 6 0 -1.083914 -0.706824 1.675132 12 6 0 -0.266388 1.558260 2.598562 13 6 0 -2.378470 2.605022 0.414568 14 6 0 -3.741180 -0.000400 -0.929879 15 6 0 -2.376508 -2.608452 0.413852 16 6 0 -0.264986 -1.564521 2.593941 17 1 0 -0.239827 2.604640 2.267065 18 1 0 0.770496 1.191098 2.666547 19 1 0 -0.706824 1.524519 3.610245 20 1 0 -1.479211 3.240136 0.432731 21 1 0 -3.067727 2.978231 1.190944 22 1 0 -2.865628 2.728247 -0.562931 23 1 0 -3.675198 -0.888155 -1.574853 24 1 0 -3.675688 0.888550 -1.573355 25 1 0 -4.728752 -0.000891 -0.440564 26 1 0 -1.473888 -3.239186 0.407768 27 1 0 -2.887404 -2.730644 -0.551501 28 1 0 -3.043998 -2.987845 1.206138 29 1 0 0.772382 -1.198687 2.661199 30 1 0 -0.240119 -2.610395 2.260459 31 1 0 -0.704010 -1.532126 3.606247 32 16 0 3.302360 -0.000936 0.858329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4185645 0.2341387 0.2132187 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2291.6449169618 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39986 LenP2D= 83407. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.45D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000154 -0.000010 -0.000057 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20687628. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2167 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2459 2017. Error on total polarization charges = 0.01954 SCF Done: E(RMN15L) = -2534.03397912 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39986 LenP2D= 83407. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000013618 0.000163728 -0.000058442 2 16 -0.000043105 -0.000073090 0.000014056 3 16 0.000034914 0.000048985 0.000022337 4 16 -0.000022511 -0.000091970 0.000004562 5 16 0.000143474 -0.000010632 0.000009736 6 8 -0.000037465 -0.000036203 0.000022814 7 6 0.000043725 -0.000054344 0.000011133 8 6 -0.000071929 -0.000093930 0.000197424 9 6 0.000019166 0.000095801 -0.000124763 10 6 -0.000019831 -0.000047869 -0.000036428 11 6 -0.000014258 0.000104786 0.000010426 12 6 0.000026843 -0.000003854 -0.000058340 13 6 0.000007909 -0.000029405 -0.000071537 14 6 -0.000023130 -0.000087624 0.000037445 15 6 -0.000032604 0.000008558 -0.000005426 16 6 -0.000047811 0.000040960 0.000000743 17 1 -0.000002651 0.000017657 -0.000004266 18 1 -0.000008185 -0.000021952 0.000006129 19 1 0.000019597 -0.000007861 0.000034623 20 1 -0.000017191 0.000015059 0.000032688 21 1 0.000023458 0.000027168 -0.000005902 22 1 -0.000021151 -0.000016112 -0.000025492 23 1 -0.000001495 -0.000013909 0.000001543 24 1 -0.000019334 0.000029484 -0.000010334 25 1 0.000019849 0.000018035 0.000010776 26 1 -0.000011955 -0.000016065 -0.000000062 27 1 0.000007067 -0.000003127 -0.000025575 28 1 0.000030779 0.000002573 0.000022459 29 1 -0.000003079 0.000001485 0.000008556 30 1 0.000022150 -0.000028606 -0.000007896 31 1 0.000003361 0.000007210 0.000016925 32 16 0.000009009 0.000055064 -0.000029913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197424 RMS 0.000047418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110788 RMS 0.000020577 Search for a local minimum. Step number 37 out of a maximum of 192 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 27 30 31 32 33 34 35 36 37 DE= -1.49D-06 DEPred=-1.20D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 3.3941D+00 5.6188D-02 Trust test= 1.24D+00 RLast= 1.87D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 0 0 1 -1 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00075 0.00150 0.00234 0.00268 0.00506 Eigenvalues --- 0.00710 0.00884 0.00964 0.01853 0.01951 Eigenvalues --- 0.02327 0.02885 0.03671 0.03953 0.04121 Eigenvalues --- 0.04539 0.04808 0.04927 0.05248 0.05276 Eigenvalues --- 0.05530 0.05747 0.05761 0.05782 0.05855 Eigenvalues --- 0.05876 0.05935 0.05936 0.05958 0.06037 Eigenvalues --- 0.06069 0.06980 0.07778 0.09112 0.09546 Eigenvalues --- 0.10027 0.12452 0.13185 0.15627 0.15853 Eigenvalues --- 0.15958 0.15988 0.15999 0.16001 0.16007 Eigenvalues --- 0.16017 0.16028 0.16048 0.16079 0.16088 Eigenvalues --- 0.16093 0.16169 0.16308 0.16652 0.17256 Eigenvalues --- 0.18603 0.19749 0.20929 0.22059 0.22498 Eigenvalues --- 0.22886 0.23732 0.25223 0.31498 0.32028 Eigenvalues --- 0.32789 0.33253 0.33306 0.33621 0.33799 Eigenvalues --- 0.35411 0.36651 0.38080 0.38659 0.45319 Eigenvalues --- 0.52251 0.57422 0.57544 0.57582 0.57622 Eigenvalues --- 0.57663 0.57707 0.57769 0.57861 0.57862 Eigenvalues --- 0.57911 0.57933 0.57970 0.58069 0.58253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 RFO step: Lambda=-1.62209201D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71647 -0.58243 -0.10924 -0.02341 0.01838 RFO-DIIS coefs: -0.02533 0.00556 Iteration 1 RMS(Cart)= 0.00142521 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35337 -0.00002 -0.00098 0.00000 -0.00098 4.35239 R2 4.35177 0.00011 0.00049 0.00010 0.00059 4.35236 R3 3.20492 0.00004 0.00008 0.00005 0.00014 3.20505 R4 4.61754 -0.00002 -0.00042 -0.00045 -0.00087 4.61667 R5 4.35779 0.00002 0.00070 -0.00013 0.00057 4.35836 R6 4.30900 0.00002 -0.00027 0.00074 0.00047 4.30947 R7 4.35868 0.00002 -0.00074 0.00070 -0.00004 4.35864 R8 4.61687 0.00001 -0.00089 0.00013 -0.00076 4.61611 R9 3.94619 0.00007 0.00035 0.00028 0.00063 3.94682 R10 3.85078 0.00003 -0.00036 0.00009 -0.00027 3.85050 R11 3.94747 -0.00004 -0.00054 0.00004 -0.00050 3.94697 R12 3.85046 0.00006 -0.00017 0.00012 -0.00005 3.85041 R13 2.74622 0.00004 0.00014 0.00001 0.00015 2.74637 R14 2.66389 0.00010 0.00000 0.00016 0.00016 2.66405 R15 2.83473 0.00004 -0.00003 0.00009 0.00006 2.83480 R16 2.72871 -0.00005 -0.00021 -0.00017 -0.00038 2.72833 R17 2.83789 0.00001 0.00002 0.00001 0.00003 2.83792 R18 2.72829 -0.00003 0.00048 -0.00031 0.00018 2.72847 R19 2.83572 0.00007 -0.00012 0.00018 0.00006 2.83578 R20 2.74629 -0.00001 -0.00012 0.00001 -0.00011 2.74618 R21 2.83789 -0.00000 -0.00005 0.00006 0.00000 2.83789 R22 2.83490 0.00001 0.00006 -0.00003 0.00004 2.83494 R23 2.07484 -0.00002 0.00006 -0.00005 0.00000 2.07484 R24 2.08261 -0.00003 0.00000 -0.00006 -0.00006 2.08254 R25 2.08609 -0.00004 0.00004 -0.00009 -0.00005 2.08604 R26 2.08073 -0.00002 0.00008 -0.00007 0.00001 2.08074 R27 2.08481 -0.00002 0.00006 -0.00007 -0.00001 2.08480 R28 2.07699 -0.00001 -0.00007 -0.00002 -0.00009 2.07690 R29 2.07737 -0.00000 -0.00001 -0.00002 -0.00003 2.07734 R30 2.07748 -0.00003 0.00005 -0.00009 -0.00004 2.07744 R31 2.08275 -0.00003 0.00006 -0.00008 -0.00003 2.08273 R32 2.08092 -0.00002 0.00009 -0.00005 0.00004 2.08096 R33 2.07685 -0.00002 0.00002 -0.00006 -0.00004 2.07681 R34 2.08487 -0.00004 0.00005 -0.00010 -0.00005 2.08482 R35 2.08255 -0.00001 0.00001 -0.00001 0.00000 2.08255 R36 2.07498 -0.00003 0.00002 -0.00009 -0.00006 2.07492 R37 2.08604 -0.00001 0.00004 -0.00005 -0.00002 2.08602 A1 1.79766 -0.00001 -0.00028 0.00018 -0.00010 1.79756 A2 1.85381 0.00001 -0.00001 0.00007 0.00007 1.85388 A3 1.90394 0.00002 0.00025 -0.00002 0.00023 1.90417 A4 2.46708 0.00002 0.00056 -0.00005 0.00050 2.46759 A5 2.18159 0.00001 0.00122 -0.00023 0.00099 2.18259 A6 1.55759 0.00002 0.00098 -0.00006 0.00093 1.55852 A7 1.44575 0.00000 0.00056 -0.00010 0.00045 1.44620 A8 1.85338 0.00000 -0.00011 -0.00001 -0.00012 1.85326 A9 1.44549 0.00000 0.00011 0.00012 0.00023 1.44572 A10 1.55819 0.00001 -0.00029 0.00012 -0.00017 1.55802 A11 2.18257 0.00000 -0.00054 0.00005 -0.00049 2.18207 A12 2.46681 0.00001 0.00030 0.00009 0.00040 2.46720 A13 1.90321 0.00002 0.00048 0.00020 0.00068 1.90389 A14 2.45063 -0.00003 -0.00015 -0.00016 -0.00031 2.45032 A15 1.83493 -0.00004 -0.00015 -0.00021 -0.00036 1.83457 A16 1.50380 -0.00001 -0.00056 -0.00007 -0.00063 1.50317 A17 1.83587 -0.00002 -0.00064 -0.00019 -0.00083 1.83504 A18 2.45146 -0.00002 -0.00054 -0.00022 -0.00076 2.45070 A19 1.02982 -0.00001 0.00015 -0.00010 0.00005 1.02988 A20 1.02203 0.00000 0.00016 -0.00004 0.00012 1.02215 A21 1.06381 -0.00001 0.00002 -0.00011 -0.00010 1.06372 A22 1.02199 0.00002 0.00003 0.00004 0.00008 1.02206 A23 1.02975 -0.00000 0.00022 -0.00015 0.00007 1.02982 A24 2.13186 0.00001 0.00109 -0.00032 0.00077 2.13263 A25 1.81081 0.00001 0.00002 -0.00007 -0.00004 1.81076 A26 1.81007 0.00003 -0.00036 0.00037 0.00001 1.81008 A27 2.13164 0.00000 -0.00060 0.00016 -0.00044 2.13119 A28 2.21174 -0.00000 0.00016 -0.00003 0.00013 2.21187 A29 1.89612 -0.00001 -0.00010 0.00003 -0.00007 1.89605 A30 2.20845 0.00000 -0.00034 -0.00001 -0.00035 2.20810 A31 2.17834 0.00001 0.00043 -0.00003 0.00040 2.17874 A32 2.15109 0.00002 -0.00043 0.00057 0.00014 2.15123 A33 1.86938 -0.00001 0.00019 -0.00010 0.00008 1.86946 A34 2.18606 -0.00002 -0.00004 -0.00039 -0.00044 2.18562 A35 2.22047 0.00003 0.00003 0.00038 0.00041 2.22088 A36 2.07108 -0.00000 0.00043 -0.00023 0.00019 2.07128 A37 1.88870 0.00004 -0.00011 0.00016 0.00005 1.88875 A38 2.19684 -0.00004 0.00046 -0.00036 0.00010 2.19694 A39 2.19682 -0.00000 -0.00032 0.00018 -0.00014 2.19668 A40 2.15433 0.00000 0.00039 -0.00035 0.00004 2.15437 A41 1.86915 0.00002 -0.00002 0.00003 0.00001 1.86916 A42 2.22278 -0.00000 0.00017 -0.00019 -0.00002 2.22276 A43 2.18361 -0.00001 -0.00020 0.00022 0.00002 2.18363 A44 2.21177 -0.00000 -0.00050 0.00015 -0.00036 2.21141 A45 1.89667 -0.00004 0.00011 -0.00014 -0.00004 1.89663 A46 2.17868 0.00003 0.00002 0.00018 0.00020 2.17888 A47 2.20754 0.00000 -0.00012 -0.00005 -0.00016 2.20738 A48 1.95113 0.00001 -0.00024 0.00012 -0.00012 1.95101 A49 1.94034 -0.00000 0.00024 -0.00009 0.00015 1.94050 A50 1.90472 -0.00001 0.00010 -0.00009 0.00000 1.90472 A51 1.88954 -0.00001 -0.00005 -0.00002 -0.00007 1.88946 A52 1.89176 -0.00000 -0.00002 -0.00003 -0.00004 1.89171 A53 1.88458 0.00001 -0.00003 0.00011 0.00008 1.88466 A54 1.93563 -0.00003 0.00014 -0.00021 -0.00007 1.93556 A55 1.92858 -0.00001 0.00001 -0.00014 -0.00012 1.92845 A56 1.94321 0.00003 -0.00003 0.00021 0.00018 1.94339 A57 1.87917 0.00001 -0.00030 0.00012 -0.00018 1.87899 A58 1.88809 0.00000 0.00016 -0.00000 0.00016 1.88825 A59 1.88707 -0.00000 0.00001 0.00002 0.00003 1.88710 A60 1.94064 0.00002 -0.00002 0.00005 0.00003 1.94067 A61 1.94078 -0.00001 0.00028 -0.00022 0.00006 1.94084 A62 1.91908 0.00000 -0.00011 0.00012 0.00001 1.91909 A63 1.88180 -0.00001 -0.00006 -0.00007 -0.00013 1.88167 A64 1.89010 -0.00001 -0.00005 0.00003 -0.00002 1.89008 A65 1.88978 0.00001 -0.00004 0.00009 0.00005 1.88983 A66 1.93562 0.00001 -0.00021 0.00014 -0.00007 1.93555 A67 1.94407 -0.00002 0.00002 -0.00013 -0.00011 1.94397 A68 1.92750 0.00001 0.00011 0.00004 0.00015 1.92765 A69 1.88863 0.00000 -0.00008 0.00001 -0.00007 1.88856 A70 1.87855 -0.00001 0.00010 -0.00002 0.00008 1.87864 A71 1.88736 0.00000 0.00006 -0.00004 0.00003 1.88739 A72 1.94061 0.00000 -0.00003 -0.00005 -0.00008 1.94053 A73 1.95080 -0.00002 0.00008 -0.00017 -0.00009 1.95072 A74 1.90475 0.00001 -0.00001 0.00007 0.00006 1.90481 A75 1.88958 0.00000 0.00003 -0.00003 -0.00001 1.88957 A76 1.88458 0.00000 0.00002 0.00010 0.00013 1.88471 A77 1.89175 0.00000 -0.00009 0.00008 -0.00000 1.89175 A78 1.76591 -0.00000 0.00003 0.00016 0.00019 1.76611 D1 -0.07539 0.00001 0.00154 -0.00050 0.00104 -0.07435 D2 1.86920 0.00001 0.00131 -0.00041 0.00090 1.87010 D3 -1.59031 0.00000 0.00146 -0.00068 0.00078 -1.58953 D4 -1.91746 -0.00002 0.00208 -0.00090 0.00118 -1.91628 D5 -2.72441 0.00000 0.00106 -0.00053 0.00052 -2.72389 D6 -2.57081 -0.00000 0.00093 -0.00062 0.00031 -2.57050 D7 -1.95982 -0.00001 0.00091 -0.00067 0.00024 -1.95958 D8 0.07671 -0.00001 0.00126 -0.00074 0.00052 0.07723 D9 -1.86820 -0.00002 0.00141 -0.00089 0.00053 -1.86768 D10 1.96185 0.00001 0.00155 -0.00075 0.00081 1.96265 D11 2.57264 0.00001 0.00167 -0.00070 0.00096 2.57361 D12 2.72537 -0.00000 0.00241 -0.00081 0.00160 2.72697 D13 1.91760 0.00001 0.00274 -0.00055 0.00219 1.91980 D14 1.59175 -0.00001 0.00187 -0.00075 0.00112 1.59287 D15 1.41054 0.00000 -0.00075 0.00020 -0.00055 1.40999 D16 -0.35784 0.00001 -0.00047 -0.00003 -0.00051 -0.35834 D17 -2.22147 0.00001 -0.00041 -0.00012 -0.00053 -2.22200 D18 -2.77814 0.00000 0.00057 -0.00007 0.00050 -2.77764 D19 2.75136 0.00001 0.00041 0.00012 0.00053 2.75189 D20 2.71681 0.00000 -0.00160 -0.00010 -0.00170 2.71510 D21 0.79440 -0.00001 -0.00101 -0.00052 -0.00153 0.79287 D22 -1.06589 -0.00002 -0.00081 -0.00053 -0.00133 -1.06722 D23 -2.79761 -0.00001 -0.00015 -0.00040 -0.00054 -2.79815 D24 2.76608 -0.00001 -0.00024 -0.00037 -0.00061 2.76546 D25 -1.86901 -0.00000 0.00021 -0.00032 -0.00011 -1.86912 D26 1.87042 -0.00001 -0.00062 -0.00037 -0.00099 1.86943 D27 0.00090 -0.00000 -0.00001 -0.00032 -0.00033 0.00057 D28 2.79826 -0.00002 0.00047 -0.00036 0.00011 2.79838 D29 -2.79845 0.00001 0.00049 -0.00023 0.00026 -2.79820 D30 -0.79034 -0.00001 -0.00017 -0.00021 -0.00037 -0.79071 D31 -2.71183 -0.00002 -0.00114 -0.00046 -0.00161 -2.71344 D32 1.07030 0.00000 0.00006 -0.00016 -0.00010 1.07020 D33 -2.76329 -0.00002 0.00024 -0.00023 0.00001 -2.76328 D34 2.80044 -0.00003 0.00022 -0.00032 -0.00010 2.80034 D35 0.35846 -0.00002 -0.00100 0.00000 -0.00100 0.35747 D36 -1.41004 -0.00001 -0.00086 -0.00014 -0.00100 -1.41104 D37 2.22329 -0.00002 -0.00044 -0.00006 -0.00051 2.22279 D38 -2.75213 -0.00003 -0.00017 -0.00017 -0.00033 -2.75246 D39 2.77714 -0.00001 0.00000 -0.00009 -0.00009 2.77705 D40 0.73313 0.00000 -0.00283 0.00101 -0.00183 0.73130 D41 -1.44976 0.00003 0.00166 -0.00041 0.00125 -1.44851 D42 -0.73567 0.00002 -0.00263 0.00137 -0.00126 -0.73693 D43 1.45087 -0.00002 0.00174 -0.00085 0.00088 1.45176 D44 0.05595 -0.00000 -0.00061 0.00011 -0.00051 0.05544 D45 3.07578 -0.00002 0.00080 -0.00080 0.00000 3.07578 D46 -3.06113 0.00000 -0.00013 0.00038 0.00025 -3.06087 D47 -0.04129 -0.00001 0.00128 -0.00052 0.00076 -0.04053 D48 -0.00060 -0.00000 0.00037 -0.00001 0.00035 -0.00025 D49 -3.11723 0.00000 -0.00015 0.00024 0.00009 -3.11714 D50 3.11699 -0.00001 -0.00012 -0.00028 -0.00040 3.11659 D51 0.00037 -0.00000 -0.00064 -0.00002 -0.00067 -0.00029 D52 1.25129 0.00000 0.00025 -0.00016 0.00009 1.25138 D53 -0.86259 0.00000 0.00031 -0.00015 0.00016 -0.86244 D54 -2.93945 0.00000 0.00014 -0.00018 -0.00004 -2.93948 D55 -0.26773 -0.00001 -0.00017 -0.00025 -0.00042 -0.26816 D56 -2.38162 -0.00001 -0.00010 -0.00025 -0.00035 -2.38197 D57 1.82471 -0.00001 -0.00027 -0.00027 -0.00055 1.82417 D58 2.90216 0.00000 0.00041 0.00006 0.00046 2.90262 D59 0.78827 0.00000 0.00047 0.00006 0.00053 0.78880 D60 -1.28858 -0.00000 0.00030 0.00004 0.00034 -1.28824 D61 -0.08990 0.00000 0.00065 -0.00018 0.00047 -0.08942 D62 3.09344 0.00001 -0.00006 0.00039 0.00034 3.09378 D63 -3.10660 0.00002 -0.00080 0.00082 0.00003 -3.10657 D64 0.07673 0.00002 -0.00150 0.00139 -0.00011 0.07663 D65 -0.97136 0.00004 0.00388 0.00138 0.00526 -0.96609 D66 -3.05385 0.00004 0.00416 0.00145 0.00562 -3.04823 D67 1.13201 0.00004 0.00416 0.00138 0.00554 1.13755 D68 0.74455 0.00001 0.00290 0.00135 0.00425 0.74879 D69 -1.33794 0.00002 0.00318 0.00142 0.00460 -1.33334 D70 2.84791 0.00002 0.00318 0.00134 0.00452 2.85244 D71 -2.54335 -0.00000 0.00460 0.00021 0.00482 -2.53853 D72 1.65735 0.00000 0.00489 0.00028 0.00517 1.66252 D73 -0.43998 -0.00000 0.00488 0.00021 0.00509 -0.43489 D74 0.08952 -0.00000 -0.00044 0.00017 -0.00026 0.08926 D75 3.10294 -0.00000 -0.00090 0.00071 -0.00019 3.10274 D76 -3.09382 -0.00001 0.00030 -0.00041 -0.00012 -3.09394 D77 -0.08040 -0.00000 -0.00017 0.00012 -0.00005 -0.08045 D78 1.04920 -0.00000 -0.00118 0.00018 -0.00100 1.04820 D79 -1.04795 0.00001 -0.00127 0.00038 -0.00089 -1.04885 D80 -3.14081 0.00000 -0.00133 0.00033 -0.00100 3.14137 D81 2.59527 -0.00001 -0.00012 -0.00053 -0.00065 2.59462 D82 0.49811 -0.00000 -0.00022 -0.00032 -0.00054 0.49757 D83 -1.59475 -0.00000 -0.00027 -0.00037 -0.00065 -1.59540 D84 -0.49739 -0.00000 -0.00096 0.00014 -0.00081 -0.49820 D85 -2.59454 0.00000 -0.00105 0.00035 -0.00070 -2.59525 D86 1.59578 -0.00000 -0.00111 0.00030 -0.00081 1.59497 D87 -0.05498 0.00000 0.00004 -0.00009 -0.00005 -0.05503 D88 3.06112 -0.00000 0.00057 -0.00035 0.00023 3.06135 D89 -3.07204 0.00000 0.00046 -0.00057 -0.00011 -3.07215 D90 0.04405 -0.00000 0.00099 -0.00083 0.00017 0.04422 D91 0.94593 -0.00001 -0.00014 -0.00047 -0.00061 0.94531 D92 -1.15870 -0.00001 0.00009 -0.00049 -0.00040 -1.15910 D93 3.02694 -0.00000 -0.00008 -0.00038 -0.00046 3.02647 D94 2.52159 -0.00000 0.00037 -0.00071 -0.00034 2.52125 D95 0.41696 -0.00000 0.00060 -0.00073 -0.00013 0.41683 D96 -1.68058 0.00000 0.00043 -0.00063 -0.00019 -1.68078 D97 -0.76991 0.00000 -0.00016 -0.00011 -0.00027 -0.77018 D98 -2.87454 0.00000 0.00007 -0.00013 -0.00006 -2.87460 D99 1.31110 0.00001 -0.00009 -0.00002 -0.00012 1.31098 D100 0.86042 -0.00001 0.00245 -0.00043 0.00201 0.86243 D101 -1.25348 0.00000 0.00238 -0.00025 0.00214 -1.25134 D102 2.93745 0.00000 0.00245 -0.00029 0.00216 2.93961 D103 -0.79144 -0.00000 0.00263 -0.00035 0.00228 -0.78916 D104 -2.90533 0.00000 0.00257 -0.00016 0.00240 -2.90293 D105 1.28560 0.00001 0.00263 -0.00020 0.00242 1.28802 D106 2.37958 0.00000 0.00202 -0.00005 0.00197 2.38155 D107 0.26569 0.00001 0.00195 0.00014 0.00209 0.26778 D108 -1.82657 0.00001 0.00202 0.00010 0.00211 -1.82446 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.008166 0.001800 NO RMS Displacement 0.001425 0.001200 NO Predicted change in Energy=-8.016997D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.152260 -2.265906 10.883842 2 16 0 1.236961 0.002383 11.274166 3 16 0 3.013085 1.091263 11.126397 4 16 0 4.815359 -1.319199 10.201005 5 16 0 3.299190 -2.755723 10.209032 6 8 0 0.954024 -3.000369 12.399698 7 6 0 0.649391 -2.652893 8.524650 8 6 0 0.354512 -3.803892 9.361534 9 6 0 -0.712477 -3.417843 10.254265 10 6 0 -0.984370 -2.014281 10.052334 11 6 0 -0.157398 -1.574487 8.941236 12 6 0 1.619205 -2.605723 7.381162 13 6 0 0.944382 -5.174152 9.189100 14 6 0 -1.383028 -4.307405 11.259717 15 6 0 -2.041248 -1.185101 10.723684 16 6 0 -0.168184 -0.216190 8.304471 17 1 0 2.301819 -3.465648 7.390069 18 1 0 2.223718 -1.684721 7.409458 19 1 0 1.058353 -2.616189 6.430424 20 1 0 2.023161 -5.113559 8.977118 21 1 0 0.466023 -5.696955 8.343546 22 1 0 0.805939 -5.785813 10.091661 23 1 0 -1.717107 -3.734810 12.136613 24 1 0 -0.700863 -5.094281 11.611866 25 1 0 -2.263579 -4.790785 10.806208 26 1 0 -1.681296 -0.159935 10.902849 27 1 0 -2.337446 -1.618668 11.689134 28 1 0 -2.939952 -1.117420 10.087376 29 1 0 0.856347 0.143670 8.116507 30 1 0 -0.683071 0.523479 8.931678 31 1 0 -0.691988 -0.275336 7.334591 32 16 0 3.902693 0.342028 9.453359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.303185 0.000000 3 S 3.846048 2.088567 0.000000 4 S 3.844582 3.962724 3.148788 0.000000 5 S 2.303171 3.604781 3.965188 2.088644 0.000000 6 O 1.696041 3.219223 4.754207 4.750841 3.218489 7 C 2.443035 3.867243 5.135644 4.684463 3.141521 8 C 2.306344 4.350242 5.843397 5.174704 3.238524 9 C 2.280475 4.066750 5.913752 5.913045 4.066192 10 C 2.306493 3.239463 5.174714 5.843124 4.350078 11 C 2.442741 3.142184 4.683280 5.136195 3.866604 12 C 3.549969 4.701469 5.444023 4.452197 3.292674 13 C 3.372426 5.588346 6.876632 5.555994 3.526213 14 C 3.276688 5.043692 6.963419 6.962058 5.043295 15 C 3.375246 3.529845 5.557904 6.877807 5.590349 16 C 3.549375 3.292613 4.448951 5.445105 4.700985 17 H 3.868762 5.314826 5.935611 4.338950 3.073320 18 H 3.682003 4.330817 4.705828 3.826610 3.184541 19 H 4.468159 5.509144 6.294310 5.478554 4.395305 20 H 3.535985 5.662809 6.640720 4.867385 2.950466 21 H 4.323902 6.454869 7.766060 6.444504 4.489735 22 H 3.624532 5.923454 7.296324 6.003169 3.925751 23 H 3.458378 4.841171 6.832732 7.228752 5.462363 24 H 3.458871 5.463075 7.231185 6.831579 4.841200 25 H 4.248411 5.953757 7.908488 7.907562 5.953360 26 H 3.530512 2.946261 4.863403 6.636490 5.659041 27 H 3.639431 3.946694 6.024000 7.312101 5.937614 28 H 4.324301 4.484310 6.434011 7.758768 6.451801 29 H 3.681273 3.183653 3.822158 4.707323 4.330431 30 H 3.867823 3.073324 4.335982 5.936276 5.314433 31 H 4.467751 4.395251 5.474756 6.295780 5.508560 32 S 4.051233 3.246047 2.037599 2.037550 3.245200 6 7 8 9 10 6 O 0.000000 7 C 3.902504 0.000000 8 C 3.199298 1.453315 0.000000 9 C 2.748525 2.330536 1.443768 0.000000 10 C 3.199978 2.326117 2.339341 1.443845 0.000000 11 C 3.902482 1.409756 2.325715 2.330262 1.453218 12 C 5.077787 1.500111 2.637600 3.788272 3.776714 13 C 3.877288 2.623978 1.501763 2.639010 3.801321 14 C 2.910277 3.787971 2.622150 1.500631 2.622044 15 C 3.882767 3.772227 3.801734 2.640289 1.501746 16 C 5.077587 2.579618 3.776533 3.787946 2.637104 17 H 5.208591 2.162953 2.791610 4.158351 4.471372 18 H 5.314655 2.158592 3.434446 4.440482 4.169561 19 H 5.982534 2.134100 3.239975 4.289551 4.201577 20 H 4.162052 2.854269 2.155782 3.462697 4.450490 21 H 4.895109 3.054953 2.152307 3.199072 4.311112 22 H 3.620450 3.506453 2.159834 2.817677 4.175069 23 H 2.782724 4.451643 3.463732 2.157077 2.800239 24 H 2.782768 4.161065 2.800521 2.157234 3.463945 25 H 4.012202 4.273345 3.148879 2.143718 3.148598 26 H 4.153738 4.159660 4.449561 3.460237 2.155848 27 H 3.639749 4.472669 4.176070 2.817163 2.160194 28 H 4.904629 4.205136 4.312479 3.206470 2.151718 29 H 5.314156 2.833757 4.169554 4.440225 3.434010 30 H 5.208143 3.468496 4.470737 4.157418 2.790498 31 H 5.982514 2.977972 4.201710 4.289554 3.239683 32 S 5.342957 4.518410 5.457717 6.006486 5.458421 11 12 13 14 15 11 C 0.000000 12 C 2.579457 0.000000 13 C 3.772658 3.212609 0.000000 14 C 3.787660 5.191562 3.233503 0.000000 15 C 2.622524 5.156504 5.213584 3.235640 0.000000 16 C 1.500185 3.123640 5.157689 5.191085 3.209322 17 H 3.468481 1.097958 2.828097 5.409328 5.930946 18 H 2.833410 1.102035 4.120675 5.891654 5.424357 19 H 2.977813 1.103887 3.763836 5.669447 5.485218 20 H 4.157062 2.999917 1.101078 4.178788 5.916308 21 H 4.211964 3.436820 1.103229 3.722082 5.684039 22 H 4.470656 4.256898 1.099050 2.888186 5.447244 23 H 4.160544 5.917781 4.224105 1.099282 2.932993 24 H 4.451581 5.429042 2.929677 1.099333 4.226959 25 H 4.273019 5.619738 3.612897 1.102133 3.613474 26 H 2.858522 5.410866 5.913839 4.173467 1.101196 27 H 3.507920 5.931947 5.446286 2.885242 1.099003 28 H 3.043872 5.506774 5.687884 3.738235 1.103240 29 H 2.158685 2.946498 5.425628 5.891235 4.118138 30 H 2.162841 4.182879 5.931093 5.408063 2.824036 31 H 2.134218 3.282451 5.487742 5.669368 3.759538 32 S 4.518810 4.265859 6.264956 7.267669 6.267079 16 17 18 19 20 16 C 0.000000 17 H 4.182825 0.000000 18 H 2.945985 1.782745 0.000000 19 H 3.282749 1.785695 1.784438 0.000000 20 H 5.407280 2.304775 3.775542 3.695046 0.000000 21 H 5.517476 3.042696 4.478844 3.674508 1.779451 22 H 5.929895 3.862567 5.101300 4.849215 1.782066 23 H 5.428182 6.225263 6.486830 6.443220 5.086547 24 H 5.917633 5.430665 6.151302 6.006923 3.789799 25 H 5.619278 5.853961 6.428171 5.908603 4.671819 26 H 3.007364 6.255603 5.456912 5.791498 6.478414 27 H 4.257767 6.589088 6.254935 6.338811 6.211617 28 H 3.416674 6.345534 5.844362 5.621926 6.467944 29 H 1.102040 3.955285 2.390112 3.240449 5.453492 30 H 1.098001 5.215291 3.955088 4.375654 6.253156 31 H 1.103874 4.375392 3.239339 3.059544 5.786047 32 S 4.266566 4.617181 3.332296 5.097005 5.789895 21 22 23 24 25 21 H 0.000000 22 H 1.783072 0.000000 23 H 4.796189 3.841120 0.000000 24 H 3.522323 2.249376 1.776590 0.000000 25 H 3.786367 3.304935 1.784291 1.784174 0.000000 26 H 6.466808 6.204423 3.781956 5.080524 4.668315 27 H 5.973678 5.458744 2.250137 3.842429 3.293530 28 H 5.967726 5.985450 3.541957 4.811758 3.803658 29 H 5.858055 6.250003 6.150327 6.486800 6.427852 30 H 6.352962 6.585581 5.428984 6.224384 5.852629 31 H 5.634975 6.341181 6.006517 6.443399 5.908578 32 S 7.036456 6.895488 7.443293 7.443476 8.136269 26 27 28 29 30 26 H 0.000000 27 H 1.782324 0.000000 28 H 1.779322 1.783225 0.000000 29 H 3.780940 5.105861 4.459435 0.000000 30 H 2.312796 3.863847 3.020215 1.782853 0.000000 31 H 3.704661 4.845009 3.652434 1.784461 1.785741 32 S 5.790848 6.912478 7.025223 3.332678 4.618907 31 32 31 H 0.000000 32 S 5.097197 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.482907 0.001127 -0.584339 2 16 0 0.945552 -1.801276 -0.459805 3 16 0 3.021026 -1.574391 -0.404664 4 16 0 3.020357 1.574397 -0.403295 5 16 0 0.944893 1.803496 -0.452241 6 8 0 -1.104300 0.004971 -2.162442 7 6 0 -1.084986 0.701774 1.677301 8 6 0 -2.025081 1.168394 0.672009 9 6 0 -2.656421 -0.000098 0.105880 10 6 0 -2.025284 -1.170943 0.667553 11 6 0 -1.085103 -0.707980 1.674314 12 6 0 -0.266833 1.556588 2.599391 13 6 0 -2.377233 2.605693 0.416172 14 6 0 -3.741205 0.001805 -0.931006 15 6 0 -2.378615 -2.607889 0.411458 16 6 0 -0.266861 -1.567045 2.592487 17 1 0 -0.240071 2.603118 2.268377 18 1 0 0.769996 1.189422 2.667635 19 1 0 -0.707734 1.522462 3.610830 20 1 0 -1.476806 3.239254 0.430497 21 1 0 -3.062321 2.980125 1.195639 22 1 0 -2.868523 2.729759 -0.559099 23 1 0 -3.675000 -0.885160 -1.577018 24 1 0 -3.675512 0.891427 -1.573493 25 1 0 -4.728934 0.000699 -0.442041 26 1 0 -1.476312 -3.239109 0.404871 27 1 0 -2.889411 -2.728943 -0.554067 28 1 0 -3.046416 -2.987575 1.203303 29 1 0 0.770190 -1.200683 2.661762 30 1 0 -0.240912 -2.612160 2.256827 31 1 0 -0.707250 -1.537075 3.604266 32 16 0 3.302747 -0.000454 0.858335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4186190 0.2341148 0.2131795 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2291.5829938170 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39984 LenP2D= 83405. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.44D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000224 0.000081 0.000073 Ang= -0.03 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20719152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2159. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1421 311. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1222. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 531 259. Error on total polarization charges = 0.01954 SCF Done: E(RMN15L) = -2534.03398000 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39984 LenP2D= 83405. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. 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Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. 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Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000088647 0.000016929 -0.000008492 2 16 -0.000070708 0.000018562 0.000015470 3 16 0.000007997 0.000010906 0.000048390 4 16 0.000017669 -0.000095001 0.000014943 5 16 0.000083344 0.000006399 0.000031032 6 8 -0.000028252 -0.000010726 -0.000015421 7 6 -0.000006341 -0.000084739 0.000018501 8 6 0.000012379 -0.000064526 0.000145308 9 6 -0.000084105 0.000130082 -0.000091136 10 6 -0.000024614 -0.000075596 -0.000046941 11 6 0.000013839 0.000102675 -0.000002953 12 6 0.000021257 -0.000002676 -0.000031675 13 6 -0.000007042 -0.000010660 -0.000093056 14 6 -0.000012717 -0.000069914 0.000025380 15 6 0.000006226 0.000023137 0.000015018 16 6 -0.000033923 0.000004079 -0.000006566 17 1 -0.000000973 0.000010536 0.000001293 18 1 -0.000004644 -0.000001058 0.000008107 19 1 0.000012928 -0.000002698 0.000023188 20 1 -0.000008296 0.000003414 0.000027149 21 1 0.000015617 0.000027085 -0.000005042 22 1 -0.000018740 -0.000016436 -0.000007241 23 1 -0.000005737 0.000001153 0.000004368 24 1 -0.000007540 0.000021418 -0.000013812 25 1 0.000015674 0.000014062 0.000006904 26 1 -0.000019525 -0.000018766 -0.000004471 27 1 -0.000002451 -0.000006556 -0.000012658 28 1 0.000023027 0.000002919 0.000010722 29 1 0.000001259 0.000002546 0.000003512 30 1 0.000009603 -0.000011857 -0.000001498 31 1 0.000007555 0.000004595 0.000012388 32 16 -0.000001411 0.000070709 -0.000070709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145308 RMS 0.000040091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090202 RMS 0.000016550 Search for a local minimum. Step number 38 out of a maximum of 192 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 27 30 31 32 33 34 35 36 37 38 DE= -8.80D-07 DEPred=-8.02D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.81D-02 DXMaxT set to 2.02D+00 ITU= 0 1 1 1 1 0 0 1 -1 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00076 0.00150 0.00179 0.00242 0.00499 Eigenvalues --- 0.00701 0.00812 0.01021 0.01850 0.01992 Eigenvalues --- 0.02276 0.02884 0.03580 0.04063 0.04123 Eigenvalues --- 0.04520 0.04759 0.04946 0.05211 0.05279 Eigenvalues --- 0.05557 0.05758 0.05768 0.05788 0.05858 Eigenvalues --- 0.05882 0.05929 0.05939 0.05986 0.06032 Eigenvalues --- 0.06077 0.06925 0.07894 0.09108 0.09414 Eigenvalues --- 0.10051 0.12370 0.13103 0.15570 0.15877 Eigenvalues --- 0.15954 0.15991 0.15999 0.16002 0.16007 Eigenvalues --- 0.16009 0.16020 0.16041 0.16057 0.16087 Eigenvalues --- 0.16112 0.16204 0.16301 0.16604 0.17612 Eigenvalues --- 0.18702 0.19858 0.20945 0.21991 0.22496 Eigenvalues --- 0.22880 0.23776 0.25133 0.31487 0.31992 Eigenvalues --- 0.32722 0.32993 0.33319 0.33618 0.33829 Eigenvalues --- 0.35402 0.37856 0.38092 0.38289 0.44357 Eigenvalues --- 0.52388 0.57449 0.57539 0.57555 0.57619 Eigenvalues --- 0.57662 0.57725 0.57784 0.57854 0.57862 Eigenvalues --- 0.57907 0.57935 0.57973 0.58087 0.58247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.24656278D-06. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.63008 -2.00000 0.29055 0.04872 0.04485 RFO-DIIS coefs: -0.03491 0.02072 0.00000 Iteration 1 RMS(Cart)= 0.00178219 RMS(Int)= 0.00000593 Iteration 2 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35239 0.00003 -0.00091 0.00023 -0.00068 4.35171 R2 4.35236 0.00006 0.00063 0.00002 0.00065 4.35302 R3 3.20505 -0.00001 0.00014 -0.00007 0.00007 3.20512 R4 4.61667 -0.00001 -0.00076 -0.00032 -0.00108 4.61559 R5 4.35836 0.00003 0.00047 0.00003 0.00050 4.35886 R6 4.30947 0.00002 0.00040 0.00050 0.00090 4.31037 R7 4.35864 0.00002 -0.00018 0.00042 0.00024 4.35888 R8 4.61611 0.00001 -0.00066 -0.00012 -0.00079 4.61532 R9 3.94682 0.00004 0.00064 -0.00009 0.00055 3.94737 R10 3.85050 0.00005 -0.00014 0.00006 -0.00007 3.85043 R11 3.94697 -0.00002 -0.00043 0.00001 -0.00042 3.94654 R12 3.85041 0.00009 -0.00006 0.00027 0.00021 3.85062 R13 2.74637 -0.00000 0.00020 -0.00008 0.00013 2.74649 R14 2.66405 0.00006 0.00016 0.00002 0.00018 2.66424 R15 2.83480 0.00001 0.00008 -0.00002 0.00006 2.83485 R16 2.72833 0.00001 -0.00047 0.00014 -0.00033 2.72800 R17 2.83792 -0.00000 0.00004 -0.00002 0.00001 2.83793 R18 2.72847 -0.00006 0.00010 -0.00013 -0.00002 2.72845 R19 2.83578 0.00004 0.00018 -0.00002 0.00016 2.83594 R20 2.74618 0.00000 -0.00002 -0.00003 -0.00005 2.74613 R21 2.83789 0.00000 0.00004 -0.00002 0.00002 2.83791 R22 2.83494 -0.00001 0.00003 -0.00001 0.00002 2.83496 R23 2.07484 -0.00001 -0.00003 0.00002 -0.00002 2.07483 R24 2.08254 -0.00001 -0.00013 0.00005 -0.00008 2.08247 R25 2.08604 -0.00002 -0.00010 0.00001 -0.00009 2.08595 R26 2.08074 -0.00001 -0.00002 0.00001 -0.00001 2.08073 R27 2.08480 -0.00002 -0.00004 -0.00001 -0.00005 2.08475 R28 2.07690 0.00001 -0.00010 0.00003 -0.00008 2.07683 R29 2.07734 0.00001 -0.00004 0.00002 -0.00002 2.07733 R30 2.07744 -0.00002 -0.00011 0.00002 -0.00009 2.07735 R31 2.08273 -0.00003 -0.00007 -0.00001 -0.00008 2.08265 R32 2.08096 -0.00002 0.00003 -0.00003 0.00000 2.08096 R33 2.07681 -0.00001 -0.00009 0.00003 -0.00006 2.07676 R34 2.08482 -0.00003 -0.00011 0.00000 -0.00010 2.08472 R35 2.08255 -0.00000 0.00003 -0.00001 0.00002 2.08257 R36 2.07492 -0.00001 -0.00013 0.00005 -0.00008 2.07484 R37 2.08602 -0.00001 -0.00004 -0.00001 -0.00005 2.08597 A1 1.79756 0.00000 0.00008 -0.00009 -0.00001 1.79755 A2 1.85388 0.00000 -0.00005 0.00001 -0.00004 1.85384 A3 1.90417 0.00001 0.00060 -0.00006 0.00055 1.90471 A4 2.46759 0.00000 0.00063 -0.00005 0.00057 2.46816 A5 2.18259 -0.00002 0.00045 -0.00007 0.00038 2.18297 A6 1.55852 -0.00000 0.00048 0.00003 0.00051 1.55903 A7 1.44620 -0.00001 0.00052 -0.00008 0.00044 1.44665 A8 1.85326 0.00000 -0.00018 0.00017 -0.00001 1.85325 A9 1.44572 0.00001 0.00007 0.00015 0.00023 1.44595 A10 1.55802 0.00002 0.00007 0.00017 0.00024 1.55826 A11 2.18207 0.00002 -0.00014 0.00016 0.00002 2.18209 A12 2.46720 0.00001 0.00022 0.00011 0.00033 2.46753 A13 1.90389 0.00001 0.00027 0.00015 0.00042 1.90430 A14 2.45032 -0.00002 -0.00051 -0.00008 -0.00059 2.44973 A15 1.83457 -0.00002 -0.00062 -0.00007 -0.00069 1.83388 A16 1.50317 -0.00001 -0.00048 -0.00015 -0.00063 1.50254 A17 1.83504 -0.00001 -0.00038 -0.00025 -0.00063 1.83441 A18 2.45070 -0.00001 -0.00033 -0.00025 -0.00059 2.45012 A19 1.02988 -0.00001 0.00002 -0.00002 0.00000 1.02988 A20 1.02215 0.00000 0.00012 -0.00004 0.00009 1.02224 A21 1.06372 -0.00001 -0.00007 -0.00007 -0.00014 1.06358 A22 1.02206 0.00001 0.00009 0.00003 0.00012 1.02219 A23 1.02982 -0.00001 0.00006 -0.00003 0.00003 1.02985 A24 2.13263 -0.00003 0.00054 -0.00031 0.00024 2.13286 A25 1.81076 0.00003 -0.00013 -0.00004 -0.00017 1.81060 A26 1.81008 0.00001 0.00019 -0.00005 0.00014 1.81022 A27 2.13119 0.00002 -0.00046 0.00039 -0.00006 2.13113 A28 2.21187 -0.00001 0.00044 -0.00029 0.00015 2.21202 A29 1.89605 0.00001 -0.00004 0.00006 0.00002 1.89607 A30 2.20810 0.00000 -0.00039 0.00005 -0.00034 2.20775 A31 2.17874 -0.00001 0.00041 -0.00011 0.00030 2.17904 A32 2.15123 0.00002 0.00041 0.00041 0.00082 2.15204 A33 1.86946 -0.00002 0.00003 -0.00004 -0.00001 1.86945 A34 2.18562 -0.00002 -0.00081 -0.00003 -0.00083 2.18479 A35 2.22088 0.00003 0.00078 0.00000 0.00078 2.22166 A36 2.07128 -0.00000 0.00006 -0.00010 -0.00004 2.07124 A37 1.88875 0.00002 0.00013 -0.00003 0.00009 1.88884 A38 2.19694 -0.00003 -0.00018 0.00003 -0.00014 2.19680 A39 2.19668 0.00000 0.00005 -0.00001 0.00004 2.19671 A40 2.15437 -0.00001 -0.00009 -0.00006 -0.00015 2.15422 A41 1.86916 0.00002 -0.00002 0.00009 0.00008 1.86924 A42 2.22276 -0.00001 -0.00015 0.00002 -0.00013 2.22262 A43 2.18363 -0.00000 0.00018 -0.00008 0.00009 2.18373 A44 2.21141 0.00000 -0.00030 0.00009 -0.00022 2.21119 A45 1.89663 -0.00003 -0.00008 -0.00008 -0.00015 1.89648 A46 2.17888 0.00003 0.00039 -0.00002 0.00037 2.17925 A47 2.20738 0.00000 -0.00030 0.00009 -0.00022 2.20716 A48 1.95101 0.00001 -0.00004 -0.00005 -0.00008 1.95093 A49 1.94050 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-0.00015 1.94382 A68 1.92765 -0.00000 0.00019 -0.00013 0.00006 1.92771 A69 1.88856 0.00000 -0.00008 0.00008 0.00000 1.88856 A70 1.87864 -0.00001 0.00005 -0.00006 -0.00001 1.87863 A71 1.88739 0.00000 0.00005 -0.00003 0.00002 1.88741 A72 1.94053 0.00000 -0.00010 0.00007 -0.00003 1.94050 A73 1.95072 -0.00001 -0.00022 0.00003 -0.00019 1.95053 A74 1.90481 0.00000 0.00012 -0.00005 0.00007 1.90487 A75 1.88957 0.00000 -0.00003 0.00002 -0.00001 1.88956 A76 1.88471 -0.00000 0.00019 -0.00006 0.00013 1.88483 A77 1.89175 0.00000 0.00005 -0.00001 0.00004 1.89179 A78 1.76611 -0.00002 0.00027 -0.00015 0.00012 1.76622 D1 -0.07435 0.00001 0.00102 -0.00035 0.00068 -0.07367 D2 1.87010 0.00001 0.00085 -0.00020 0.00065 1.87075 D3 -1.58953 -0.00001 0.00079 -0.00047 0.00032 -1.58921 D4 -1.91628 -0.00003 0.00042 -0.00048 -0.00007 -1.91635 D5 -2.72389 -0.00000 0.00036 -0.00041 -0.00004 -2.72394 D6 -2.57050 -0.00000 0.00059 -0.00045 0.00014 -2.57036 D7 -1.95958 -0.00000 0.00065 -0.00049 0.00016 -1.95942 D8 0.07723 -0.00001 -0.00017 -0.00055 -0.00072 0.07651 D9 -1.86768 -0.00002 -0.00008 -0.00058 -0.00066 -1.86834 D10 1.96265 0.00000 0.00046 -0.00057 -0.00011 1.96254 D11 2.57361 0.00000 0.00056 -0.00057 -0.00002 2.57359 D12 2.72697 -0.00002 0.00072 -0.00057 0.00014 2.72711 D13 1.91980 -0.00001 0.00089 -0.00056 0.00033 1.92013 D14 1.59287 -0.00001 0.00048 -0.00063 -0.00015 1.59272 D15 1.40999 0.00002 0.00035 -0.00013 0.00023 1.41021 D16 -0.35834 0.00001 0.00027 -0.00008 0.00019 -0.35815 D17 -2.22200 0.00000 0.00058 -0.00051 0.00007 -2.22193 D18 -2.77764 -0.00002 0.00058 -0.00018 0.00040 -2.77724 D19 2.75189 0.00000 0.00060 -0.00007 0.00053 2.75242 D20 2.71510 0.00002 -0.00074 -0.00002 -0.00076 2.71434 D21 0.79287 -0.00001 -0.00126 -0.00007 -0.00133 0.79154 D22 -1.06722 -0.00002 -0.00105 -0.00028 -0.00134 -1.06856 D23 -2.79815 -0.00001 -0.00093 -0.00001 -0.00095 -2.79910 D24 2.76546 -0.00001 -0.00101 -0.00001 -0.00103 2.76444 D25 -1.86912 0.00000 0.00044 -0.00004 0.00039 -1.86873 D26 1.86943 0.00000 -0.00048 -0.00003 -0.00051 1.86892 D27 0.00057 -0.00000 0.00010 -0.00015 -0.00005 0.00052 D28 2.79838 -0.00002 -0.00014 0.00001 -0.00013 2.79825 D29 -2.79820 -0.00000 -0.00000 0.00006 0.00006 -2.79814 D30 -0.79071 -0.00000 0.00018 0.00005 0.00022 -0.79049 D31 -2.71344 -0.00001 -0.00069 0.00011 -0.00059 -2.71403 D32 1.07020 0.00000 0.00024 0.00004 0.00028 1.07047 D33 -2.76328 -0.00002 -0.00019 0.00012 -0.00007 -2.76335 D34 2.80034 -0.00002 -0.00031 0.00008 -0.00022 2.80012 D35 0.35747 -0.00000 -0.00034 0.00006 -0.00029 0.35718 D36 -1.41104 -0.00000 -0.00059 0.00019 -0.00040 -1.41144 D37 2.22279 -0.00001 0.00013 -0.00009 0.00005 2.22284 D38 -2.75246 -0.00002 -0.00055 0.00007 -0.00048 -2.75294 D39 2.77705 -0.00002 -0.00029 0.00007 -0.00022 2.77683 D40 0.73130 0.00001 -0.00142 0.00095 -0.00047 0.73083 D41 -1.44851 0.00000 0.00092 -0.00071 0.00021 -1.44830 D42 -0.73693 0.00001 -0.00036 0.00090 0.00054 -0.73638 D43 1.45176 -0.00003 0.00052 -0.00051 0.00001 1.45177 D44 0.05544 -0.00000 -0.00039 0.00005 -0.00033 0.05511 D45 3.07578 -0.00002 -0.00026 -0.00051 -0.00077 3.07502 D46 -3.06087 0.00000 0.00066 -0.00015 0.00051 -3.06036 D47 -0.04053 -0.00002 0.00078 -0.00070 0.00008 -0.04045 D48 -0.00025 0.00000 0.00033 -0.00009 0.00023 -0.00002 D49 -3.11714 0.00001 0.00008 0.00018 0.00026 -3.11687 D50 3.11659 -0.00000 -0.00071 0.00010 -0.00061 3.11598 D51 -0.00029 0.00000 -0.00096 0.00038 -0.00058 -0.00087 D52 1.25138 0.00001 -0.00091 -0.00007 -0.00098 1.25040 D53 -0.86244 0.00001 -0.00084 -0.00009 -0.00093 -0.86337 D54 -2.93948 0.00001 -0.00108 -0.00002 -0.00110 -2.94058 D55 -0.26816 -0.00001 -0.00149 -0.00007 -0.00156 -0.26972 D56 -2.38197 -0.00001 -0.00143 -0.00009 -0.00152 -2.38349 D57 1.82417 -0.00001 -0.00167 -0.00002 -0.00169 1.82248 D58 2.90262 -0.00000 -0.00028 -0.00030 -0.00058 2.90204 D59 0.78880 -0.00000 -0.00022 -0.00032 -0.00054 0.78827 D60 -1.28824 -0.00000 -0.00046 -0.00025 -0.00070 -1.28895 D61 -0.08942 0.00000 0.00030 0.00001 0.00031 -0.08912 D62 3.09378 0.00001 0.00039 0.00027 0.00066 3.09444 D63 -3.10657 0.00002 0.00032 0.00058 0.00090 -3.10567 D64 0.07663 0.00003 0.00041 0.00085 0.00126 0.07788 D65 -0.96609 0.00003 0.00649 0.00127 0.00776 -0.95834 D66 -3.04823 0.00003 0.00691 0.00126 0.00817 -3.04006 D67 1.13755 0.00003 0.00676 0.00133 0.00809 1.14563 D68 0.74879 0.00002 0.00551 0.00140 0.00691 0.75570 D69 -1.33334 0.00002 0.00592 0.00139 0.00732 -1.32602 D70 2.85244 0.00002 0.00578 0.00145 0.00723 2.85967 D71 -2.53853 -0.00001 0.00557 0.00072 0.00630 -2.53224 D72 1.66252 -0.00001 0.00599 0.00072 0.00671 1.66922 D73 -0.43489 -0.00001 0.00584 0.00078 0.00662 -0.42827 D74 0.08926 0.00000 -0.00010 -0.00006 -0.00016 0.08910 D75 3.10274 0.00001 0.00001 0.00018 0.00020 3.10294 D76 -3.09394 -0.00001 -0.00020 -0.00032 -0.00052 -3.09446 D77 -0.08045 -0.00000 -0.00009 -0.00008 -0.00017 -0.08062 D78 1.04820 0.00000 -0.00108 0.00010 -0.00098 1.04722 D79 -1.04885 0.00001 -0.00086 0.00007 -0.00079 -1.04964 D80 3.14137 0.00001 -0.00098 0.00008 -0.00091 3.14047 D81 2.59462 -0.00001 -0.00097 -0.00017 -0.00114 2.59348 D82 0.49757 -0.00001 -0.00075 -0.00020 -0.00095 0.49662 D83 -1.59540 -0.00001 -0.00088 -0.00019 -0.00107 -1.59646 D84 -0.49820 -0.00000 -0.00086 0.00014 -0.00072 -0.49892 D85 -2.59525 0.00000 -0.00065 0.00011 -0.00054 -2.59578 D86 1.59497 0.00000 -0.00077 0.00012 -0.00065 1.59432 D87 -0.05503 -0.00000 -0.00013 0.00009 -0.00004 -0.05506 D88 3.06135 -0.00001 0.00014 -0.00019 -0.00006 3.06129 D89 -3.07215 -0.00001 -0.00021 -0.00015 -0.00036 -3.07251 D90 0.04422 -0.00001 0.00006 -0.00044 -0.00038 0.04384 D91 0.94531 -0.00000 -0.00123 -0.00031 -0.00154 0.94377 D92 -1.15910 -0.00001 -0.00099 -0.00050 -0.00149 -1.16060 D93 3.02647 -0.00000 -0.00105 -0.00042 -0.00146 3.02501 D94 2.52125 -0.00000 -0.00112 -0.00023 -0.00135 2.51990 D95 0.41683 -0.00001 -0.00088 -0.00042 -0.00130 0.41553 D96 -1.68078 -0.00000 -0.00093 -0.00034 -0.00127 -1.68205 D97 -0.77018 0.00001 -0.00101 0.00007 -0.00094 -0.77112 D98 -2.87460 0.00000 -0.00077 -0.00013 -0.00089 -2.87549 D99 1.31098 0.00001 -0.00082 -0.00004 -0.00086 1.31012 D100 0.86243 -0.00000 0.00218 -0.00078 0.00139 0.86382 D101 -1.25134 -0.00000 0.00243 -0.00088 0.00155 -1.24979 D102 2.93961 0.00000 0.00242 -0.00085 0.00157 2.94118 D103 -0.78916 -0.00000 0.00224 -0.00071 0.00153 -0.78762 D104 -2.90293 -0.00000 0.00250 -0.00080 0.00169 -2.90123 D105 1.28802 0.00000 0.00249 -0.00078 0.00171 1.28973 D106 2.38155 0.00000 0.00194 -0.00038 0.00156 2.38311 D107 0.26778 0.00001 0.00220 -0.00047 0.00172 0.26950 D108 -1.82446 0.00001 0.00219 -0.00044 0.00174 -1.82271 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.011394 0.001800 NO RMS Displacement 0.001782 0.001200 NO Predicted change in Energy=-5.419803D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.152397 -2.265094 10.883576 2 16 0 1.237370 0.002793 11.274059 3 16 0 3.013523 1.092131 11.125917 4 16 0 4.815665 -1.318803 10.200797 5 16 0 3.299788 -2.755307 10.209340 6 8 0 0.953566 -2.999603 12.399374 7 6 0 0.649593 -2.653017 8.525116 8 6 0 0.354355 -3.804025 9.361975 9 6 0 -0.712576 -3.417824 10.254429 10 6 0 -0.984544 -2.014323 10.052257 11 6 0 -0.157427 -1.574506 8.941310 12 6 0 1.619284 -2.606669 7.381450 13 6 0 0.944260 -5.174122 9.188313 14 6 0 -1.382830 -4.307253 11.260319 15 6 0 -2.041429 -1.185197 10.723689 16 6 0 -0.168550 -0.216174 8.304604 17 1 0 2.302283 -3.466267 7.391343 18 1 0 2.223374 -1.685402 7.408613 19 1 0 1.058318 -2.618630 6.430854 20 1 0 2.024308 -5.113491 8.982926 21 1 0 0.470649 -5.693228 8.337854 22 1 0 0.799909 -5.789108 10.087632 23 1 0 -1.716030 -3.734664 12.137544 24 1 0 -0.700631 -5.094278 11.611921 25 1 0 -2.263859 -4.790249 10.807434 26 1 0 -1.681165 -0.160332 10.903957 27 1 0 -2.338246 -1.619518 11.688574 28 1 0 -2.939745 -1.116585 10.087029 29 1 0 0.855884 0.143316 8.115363 30 1 0 -0.682259 0.523512 8.932678 31 1 0 -0.693744 -0.274993 7.335486 32 16 0 3.902918 0.342451 9.453012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.302826 0.000000 3 S 3.846229 2.088858 0.000000 4 S 3.844630 3.962664 3.148994 0.000000 5 S 2.303517 3.604762 3.965456 2.088420 0.000000 6 O 1.696078 3.218891 4.754725 4.751277 3.218802 7 C 2.442464 3.867234 5.135998 4.684463 3.141752 8 C 2.306609 4.350591 5.844229 5.175252 3.239353 9 C 2.280951 4.067254 5.914643 5.913561 4.066943 10 C 2.306619 3.240132 5.175649 5.843649 4.350774 11 C 2.442324 3.142459 4.683843 5.136471 3.867108 12 C 3.549583 4.701867 5.444819 4.452433 3.292893 13 C 3.373379 5.588980 6.877652 5.556652 3.527276 14 C 3.277153 5.044020 6.964147 6.962382 5.043809 15 C 3.375243 3.530545 5.558827 6.878299 5.590921 16 C 3.548812 3.292753 4.449389 5.445524 4.701551 17 H 3.867912 5.314499 5.935647 4.338401 3.072716 18 H 3.682173 4.331730 4.707162 3.827618 3.185504 19 H 4.467726 5.510042 6.295729 5.479022 4.395432 20 H 3.533562 5.660823 6.639330 4.865649 2.948214 21 H 4.324070 6.453977 7.764059 6.440910 4.487524 22 H 3.629938 5.928330 7.302710 6.010218 3.932957 23 H 3.458315 4.841152 6.833009 7.228444 5.462191 24 H 3.459550 5.463527 7.232068 6.831910 4.841629 25 H 4.248884 5.953956 7.909146 7.908135 5.954232 26 H 3.529803 2.946426 4.863952 6.636662 5.659177 27 H 3.639970 3.948258 6.025866 7.313162 5.938483 28 H 4.324256 4.484455 6.434215 7.758880 6.452298 29 H 3.681217 3.184751 3.823492 4.708151 4.331214 30 H 3.866301 3.072163 4.335023 5.935437 5.313870 31 H 4.467402 4.395307 5.475420 6.297073 5.509926 32 S 4.051070 3.246033 2.037561 2.037659 3.245289 6 7 8 9 10 6 O 0.000000 7 C 3.901589 0.000000 8 C 3.198740 1.453381 0.000000 9 C 2.748040 2.330441 1.443595 0.000000 10 C 3.199375 2.326047 2.339268 1.443834 0.000000 11 C 3.901719 1.409853 2.325862 2.330299 1.453191 12 C 5.077118 1.500140 2.637458 3.788080 3.776772 13 C 3.878083 2.623477 1.501770 2.639374 3.801449 14 C 2.909663 3.787952 2.621977 1.500714 2.622132 15 C 3.882008 3.772243 3.801619 2.640204 1.501757 16 C 5.076786 2.579959 3.776789 3.787921 2.636944 17 H 5.207416 2.162915 2.791397 4.158003 4.471224 18 H 5.314812 2.158621 3.434737 4.440693 4.169866 19 H 5.981584 2.134051 3.239166 4.288881 4.201552 20 H 4.157778 2.855409 2.155718 3.461581 4.449888 21 H 4.897424 3.051224 2.152078 3.201678 4.311741 22 H 3.626168 3.507010 2.160012 2.817520 4.175467 23 H 2.781296 4.451490 3.463392 2.157180 2.800547 24 H 2.782824 4.160676 2.800001 2.157181 3.463998 25 H 4.011547 4.273750 3.149133 2.143792 3.148445 26 H 4.152053 4.159903 4.449444 3.459958 2.155912 27 H 3.639491 4.472445 4.175552 2.816643 2.160072 28 H 4.904138 4.205180 4.312671 3.206868 2.151733 29 H 5.314154 2.833713 4.169781 4.440426 3.434260 30 H 5.206366 3.468468 4.470620 4.157171 2.790240 31 H 5.981646 2.979055 4.202289 4.289286 3.238932 32 S 5.343131 4.518622 5.458373 6.007055 5.459007 11 12 13 14 15 11 C 0.000000 12 C 2.579772 0.000000 13 C 3.772528 3.211266 0.000000 14 C 3.787787 5.191368 3.234195 0.000000 15 C 2.622575 5.156739 5.213755 3.235577 0.000000 16 C 1.500194 3.124585 5.157571 5.191114 3.209152 17 H 3.468621 1.097950 2.826676 5.408909 5.930906 18 H 2.833667 1.101995 4.120028 5.891897 5.424802 19 H 2.978359 1.103839 3.761267 5.668720 5.485581 20 H 4.157657 3.002153 1.101074 4.176737 5.915401 21 H 4.209811 3.429420 1.103204 3.727883 5.685515 22 H 4.471400 4.257078 1.099009 2.887116 5.447363 23 H 4.160701 5.917526 4.224588 1.099274 2.933368 24 H 4.451521 5.428360 2.930174 1.099285 4.227010 25 H 4.273228 5.619981 3.613992 1.102090 3.612877 26 H 2.858959 5.411615 5.913915 4.172884 1.101198 27 H 3.507914 5.931933 5.446224 2.884466 1.098972 28 H 3.043626 5.506837 5.688303 3.739112 1.103185 29 H 2.158680 2.946832 5.425327 5.891533 4.118585 30 H 2.162684 4.183472 5.930763 5.407866 2.823961 31 H 2.134254 3.284649 5.487941 5.669064 3.758278 32 S 4.519177 4.266574 6.265485 7.268097 6.267662 16 17 18 19 20 16 C 0.000000 17 H 4.183559 0.000000 18 H 2.946648 1.782696 0.000000 19 H 3.284501 1.785631 1.784456 0.000000 20 H 5.408554 2.307326 3.777549 3.697369 0.000000 21 H 5.514327 3.034819 4.471935 3.665400 1.779346 22 H 5.930826 3.862990 5.103312 4.846724 1.782130 23 H 5.428249 6.224572 6.486999 6.442736 5.083591 24 H 5.917547 5.429659 6.151263 6.005514 3.786460 25 H 5.619309 5.854252 6.428633 5.908235 4.671370 26 H 3.007949 6.255839 5.457902 5.792810 6.477243 27 H 4.257723 6.588717 6.255460 6.338651 6.209690 28 H 3.415743 6.345596 5.844250 5.622123 6.468085 29 H 1.102049 3.955422 2.390341 3.241434 5.454529 30 H 1.097957 5.215510 3.955348 4.377419 6.253306 31 H 1.103847 4.377617 3.241015 3.062795 5.789035 32 S 4.267054 4.617233 3.333560 5.098351 5.789426 21 22 23 24 25 21 H 0.000000 22 H 1.783067 0.000000 23 H 4.801581 3.840940 0.000000 24 H 3.528478 2.248970 1.776475 0.000000 25 H 3.793644 3.301895 1.784255 1.784185 0.000000 26 H 6.467467 6.205259 3.781376 5.080009 4.667438 27 H 5.975979 5.458618 2.250015 3.842085 3.291728 28 H 5.969594 5.984771 3.543505 4.812585 3.804157 29 H 5.853474 6.251930 6.150724 6.486991 6.428072 30 H 6.350659 6.586343 5.428804 6.224006 5.852540 31 H 5.631858 6.341196 6.006176 6.443094 5.908234 32 S 7.032316 6.901262 7.443261 7.443895 8.136842 26 27 28 29 30 26 H 0.000000 27 H 1.782303 0.000000 28 H 1.779275 1.783169 0.000000 29 H 3.782205 5.106652 4.458881 0.000000 30 H 2.313308 3.863915 3.019717 1.782817 0.000000 31 H 3.704340 4.843709 3.650177 1.784527 1.785712 32 S 5.791374 6.913695 7.025155 3.333672 4.618156 31 32 31 H 0.000000 32 S 5.098475 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.482648 0.000678 -0.584119 2 16 0 0.945774 -1.801275 -0.459269 3 16 0 3.021552 -1.574602 -0.403686 4 16 0 3.020499 1.574392 -0.403653 5 16 0 0.945275 1.803483 -0.453273 6 8 0 -1.104498 0.003738 -2.162084 7 6 0 -1.085312 0.702579 1.676359 8 6 0 -2.025668 1.168693 0.670981 9 6 0 -2.656854 0.000022 0.105491 10 6 0 -2.025829 -1.170572 0.667783 11 6 0 -1.085549 -0.707273 1.674258 12 6 0 -0.267773 1.558292 2.598208 13 6 0 -2.377665 2.606169 0.415884 14 6 0 -3.741297 0.001542 -0.931872 15 6 0 -2.379198 -2.607584 0.412041 16 6 0 -0.267585 -1.566288 2.592740 17 1 0 -0.240507 2.604399 2.265925 18 1 0 0.768889 1.191033 2.667820 19 1 0 -0.709697 1.525525 3.609193 20 1 0 -1.476291 3.238491 0.423503 21 1 0 -3.056691 2.982179 1.199849 22 1 0 -2.875600 2.730043 -0.555988 23 1 0 -3.674383 -0.885215 -1.578081 24 1 0 -3.675638 0.891255 -1.574155 25 1 0 -4.729199 -0.000158 -0.443355 26 1 0 -1.476844 -3.238724 0.404498 27 1 0 -2.890907 -2.728552 -0.552976 28 1 0 -3.046147 -2.987405 1.204462 29 1 0 0.769182 -1.199304 2.663084 30 1 0 -0.240691 -2.611102 2.256365 31 1 0 -0.708925 -1.537266 3.604103 32 16 0 3.302801 -0.000088 0.858637 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4186457 0.2340959 0.2131427 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2291.5048339555 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39982 LenP2D= 83403. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.44D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000201 0.000056 -0.000003 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20703387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 709 60. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2173. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 817 141. Error on total polarization charges = 0.01954 SCF Done: E(RMN15L) = -2534.03398115 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39982 LenP2D= 83403. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000154015 -0.000087660 0.000021467 2 16 -0.000049794 0.000080091 0.000005130 3 16 -0.000020177 -0.000026220 0.000047906 4 16 0.000035633 -0.000048222 0.000018177 5 16 -0.000014754 0.000016795 0.000038371 6 8 -0.000021243 0.000003755 -0.000027670 7 6 -0.000055153 -0.000074194 0.000012071 8 6 0.000072704 -0.000005132 0.000019673 9 6 -0.000125951 0.000075193 -0.000008467 10 6 -0.000019963 -0.000059539 -0.000022472 11 6 0.000030310 0.000059320 -0.000006423 12 6 0.000009289 -0.000005316 0.000013702 13 6 -0.000022238 0.000013143 -0.000060121 14 6 0.000003457 -0.000009555 -0.000001638 15 6 0.000042281 0.000024483 0.000016349 16 6 0.000004684 -0.000031387 -0.000005278 17 1 0.000004547 -0.000003566 0.000007086 18 1 0.000007050 0.000022060 0.000005376 19 1 0.000002460 0.000004674 -0.000003435 20 1 0.000013236 -0.000008050 0.000012229 21 1 0.000008656 0.000014947 -0.000013015 22 1 -0.000016440 -0.000012328 0.000005346 23 1 -0.000008862 0.000011835 0.000003720 24 1 0.000004603 -0.000000699 -0.000007554 25 1 -0.000001431 0.000001092 -0.000002569 26 1 -0.000016467 -0.000014536 -0.000009359 27 1 -0.000012598 -0.000007306 0.000005063 28 1 -0.000002270 0.000002300 -0.000010688 29 1 -0.000005371 0.000000504 0.000000194 30 1 -0.000008791 0.000015210 0.000008759 31 1 0.000005430 0.000003807 0.000000403 32 16 0.000003146 0.000044504 -0.000062334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154015 RMS 0.000034487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058959 RMS 0.000013417 Search for a local minimum. Step number 39 out of a maximum of 192 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 27 30 31 32 33 34 35 36 37 38 39 DE= -1.15D-06 DEPred=-5.42D-07 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-02 DXNew= 3.3941D+00 7.0886D-02 Trust test= 2.12D+00 RLast= 2.36D-02 DXMaxT set to 2.02D+00 ITU= 1 0 1 1 1 1 0 0 1 -1 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00078 0.00114 0.00152 0.00245 0.00498 Eigenvalues --- 0.00673 0.00754 0.00992 0.01852 0.01972 Eigenvalues --- 0.02085 0.02885 0.03483 0.04054 0.04131 Eigenvalues --- 0.04519 0.04748 0.04899 0.05145 0.05283 Eigenvalues --- 0.05484 0.05758 0.05778 0.05794 0.05852 Eigenvalues --- 0.05892 0.05906 0.05938 0.05964 0.06039 Eigenvalues --- 0.06073 0.06887 0.07853 0.09145 0.09268 Eigenvalues --- 0.10037 0.12316 0.13187 0.15591 0.15869 Eigenvalues --- 0.15973 0.15983 0.16001 0.16003 0.16006 Eigenvalues --- 0.16017 0.16021 0.16038 0.16049 0.16088 Eigenvalues --- 0.16129 0.16226 0.16299 0.16653 0.18275 Eigenvalues --- 0.19400 0.20095 0.20773 0.22051 0.22437 Eigenvalues --- 0.22929 0.23877 0.24124 0.31702 0.32363 Eigenvalues --- 0.32799 0.33007 0.33406 0.33645 0.34097 Eigenvalues --- 0.35404 0.37519 0.38108 0.39024 0.44913 Eigenvalues --- 0.52699 0.57492 0.57534 0.57594 0.57662 Eigenvalues --- 0.57663 0.57749 0.57826 0.57836 0.57873 Eigenvalues --- 0.57889 0.57948 0.58025 0.58210 0.58306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.01051772D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.34422 -2.00000 0.64103 0.00966 0.05127 RFO-DIIS coefs: -0.04652 0.00035 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00199107 RMS(Int)= 0.00000716 Iteration 2 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35171 0.00006 -0.00027 0.00019 -0.00008 4.35163 R2 4.35302 -0.00001 0.00052 -0.00030 0.00022 4.35324 R3 3.20512 -0.00003 0.00001 -0.00001 -0.00000 3.20512 R4 4.61559 -0.00000 -0.00095 -0.00007 -0.00102 4.61457 R5 4.35886 0.00002 0.00023 0.00022 0.00045 4.35931 R6 4.31037 0.00002 0.00094 0.00024 0.00118 4.31155 R7 4.35888 0.00002 0.00035 0.00007 0.00042 4.35930 R8 4.61532 0.00001 -0.00058 -0.00023 -0.00080 4.61452 R9 3.94737 -0.00000 0.00031 -0.00020 0.00011 3.94748 R10 3.85043 0.00005 0.00013 0.00005 0.00018 3.85061 R11 3.94654 0.00001 -0.00027 0.00013 -0.00014 3.94641 R12 3.85062 0.00006 0.00025 0.00003 0.00028 3.85090 R13 2.74649 -0.00004 0.00001 -0.00009 -0.00008 2.74642 R14 2.66424 0.00001 0.00013 -0.00002 0.00011 2.66435 R15 2.83485 -0.00001 0.00004 -0.00001 0.00003 2.83489 R16 2.72800 0.00005 -0.00018 0.00014 -0.00004 2.72796 R17 2.83793 -0.00001 -0.00002 -0.00000 -0.00002 2.83791 R18 2.72845 -0.00005 -0.00016 0.00001 -0.00015 2.72830 R19 2.83594 -0.00000 0.00013 -0.00005 0.00008 2.83602 R20 2.74613 0.00000 -0.00001 -0.00001 -0.00002 2.74611 R21 2.83791 -0.00000 0.00003 -0.00002 0.00001 2.83792 R22 2.83496 -0.00002 -0.00002 -0.00001 -0.00003 2.83493 R23 2.07483 0.00000 -0.00002 0.00005 0.00002 2.07485 R24 2.08247 0.00002 -0.00005 0.00006 0.00001 2.08247 R25 2.08595 0.00000 -0.00009 0.00005 -0.00004 2.08592 R26 2.08073 0.00001 -0.00001 0.00006 0.00005 2.08078 R27 2.08475 -0.00000 -0.00006 0.00003 -0.00002 2.08473 R28 2.07683 0.00001 -0.00004 0.00002 -0.00003 2.07680 R29 2.07733 0.00001 -0.00001 0.00003 0.00001 2.07734 R30 2.07735 0.00000 -0.00009 0.00006 -0.00003 2.07731 R31 2.08265 -0.00000 -0.00008 0.00003 -0.00005 2.08260 R32 2.08096 -0.00002 -0.00003 0.00001 -0.00001 2.08095 R33 2.07676 0.00001 -0.00005 0.00004 -0.00001 2.07674 R34 2.08472 0.00001 -0.00011 0.00006 -0.00004 2.08467 R35 2.08257 -0.00001 0.00002 -0.00001 0.00001 2.08258 R36 2.07484 0.00002 -0.00008 0.00008 -0.00000 2.07484 R37 2.08597 -0.00000 -0.00005 0.00003 -0.00002 2.08595 A1 1.79755 0.00001 0.00007 -0.00006 0.00001 1.79756 A2 1.85384 0.00001 -0.00008 -0.00001 -0.00009 1.85375 A3 1.90471 -0.00000 0.00047 0.00006 0.00054 1.90525 A4 2.46816 -0.00002 0.00040 0.00004 0.00044 2.46860 A5 2.18297 -0.00003 -0.00004 0.00008 0.00004 2.18301 A6 1.55903 -0.00002 0.00015 0.00011 0.00026 1.55928 A7 1.44665 -0.00001 0.00026 0.00006 0.00032 1.44697 A8 1.85325 0.00000 0.00009 0.00011 0.00019 1.85344 A9 1.44595 0.00001 0.00019 0.00014 0.00033 1.44628 A10 1.55826 0.00001 0.00033 0.00011 0.00044 1.55870 A11 2.18209 0.00002 0.00023 0.00008 0.00030 2.18240 A12 2.46753 0.00001 0.00024 0.00014 0.00038 2.46791 A13 1.90430 0.00001 0.00023 0.00015 0.00038 1.90468 A14 2.44973 -0.00001 -0.00054 -0.00015 -0.00069 2.44904 A15 1.83388 -0.00000 -0.00062 -0.00011 -0.00072 1.83316 A16 1.50254 -0.00000 -0.00045 -0.00025 -0.00070 1.50184 A17 1.83441 -0.00001 -0.00044 -0.00028 -0.00072 1.83369 A18 2.45012 -0.00001 -0.00043 -0.00026 -0.00069 2.44943 A19 1.02988 -0.00000 -0.00005 0.00002 -0.00003 1.02985 A20 1.02224 -0.00000 0.00005 -0.00001 0.00005 1.02228 A21 1.06358 -0.00000 -0.00010 -0.00005 -0.00015 1.06344 A22 1.02219 -0.00000 0.00011 -0.00001 0.00010 1.02228 A23 1.02985 -0.00001 -0.00004 0.00003 -0.00001 1.02983 A24 2.13286 -0.00004 -0.00020 -0.00010 -0.00030 2.13256 A25 1.81060 0.00004 -0.00020 0.00008 -0.00012 1.81048 A26 1.81022 -0.00001 0.00020 -0.00002 0.00018 1.81040 A27 2.13113 0.00002 0.00013 0.00020 0.00033 2.13146 A28 2.21202 -0.00001 0.00004 -0.00016 -0.00012 2.21190 A29 1.89607 0.00001 0.00008 0.00001 0.00008 1.89615 A30 2.20775 -0.00000 -0.00013 -0.00011 -0.00024 2.20751 A31 2.17904 -0.00001 0.00004 0.00011 0.00015 2.17919 A32 2.15204 0.00001 0.00101 0.00019 0.00120 2.15324 A33 1.86945 -0.00001 -0.00010 0.00005 -0.00004 1.86941 A34 2.18479 -0.00001 -0.00085 -0.00001 -0.00085 2.18394 A35 2.22166 0.00002 0.00082 -0.00006 0.00075 2.22242 A36 2.07124 -0.00000 -0.00024 0.00005 -0.00020 2.07104 A37 1.88884 -0.00000 0.00013 -0.00010 0.00003 1.88886 A38 2.19680 0.00000 -0.00033 0.00016 -0.00017 2.19663 A39 2.19671 0.00000 0.00017 -0.00006 0.00011 2.19683 A40 2.15422 -0.00000 -0.00029 0.00002 -0.00027 2.15395 A41 1.86924 0.00001 0.00004 0.00006 0.00010 1.86934 A42 2.22262 -0.00001 -0.00018 0.00014 -0.00004 2.22259 A43 2.18373 0.00000 0.00019 -0.00019 -0.00000 2.18372 A44 2.21119 0.00000 -0.00003 0.00001 -0.00003 2.21117 A45 1.89648 -0.00001 -0.00015 -0.00000 -0.00016 1.89632 A46 2.17925 0.00001 0.00027 0.00001 0.00028 2.17952 A47 2.20716 -0.00000 -0.00012 -0.00001 -0.00013 2.20703 A48 1.95093 -0.00000 -0.00001 -0.00011 -0.00012 1.95081 A49 1.94054 -0.00001 -0.00005 0.00005 -0.00000 1.94054 A50 1.90467 0.00000 -0.00007 0.00006 -0.00001 1.90466 A51 1.88945 0.00001 0.00001 0.00003 0.00004 1.88949 A52 1.89168 0.00000 0.00001 0.00001 0.00003 1.89171 A53 1.88480 0.00000 0.00011 -0.00005 0.00006 1.88486 A54 1.93546 0.00001 -0.00007 0.00012 0.00005 1.93552 A55 1.92815 -0.00001 -0.00034 -0.00003 -0.00037 1.92779 A56 1.94368 -0.00000 0.00028 -0.00005 0.00023 1.94390 A57 1.87887 -0.00000 -0.00005 -0.00009 -0.00015 1.87872 A58 1.88840 -0.00000 0.00011 0.00003 0.00014 1.88854 A59 1.88718 0.00001 0.00007 0.00002 0.00009 1.88727 A60 1.94072 -0.00001 0.00002 -0.00003 -0.00001 1.94071 A61 1.94071 -0.00001 -0.00025 0.00009 -0.00016 1.94055 A62 1.91914 0.00001 0.00012 -0.00001 0.00011 1.91925 A63 1.88156 0.00001 -0.00007 0.00002 -0.00005 1.88151 A64 1.89009 0.00000 0.00005 -0.00003 0.00002 1.89010 A65 1.88996 0.00000 0.00014 -0.00004 0.00011 1.89007 A66 1.93562 0.00001 0.00015 -0.00006 0.00009 1.93571 A67 1.94382 0.00000 -0.00012 0.00010 -0.00002 1.94380 A68 1.92771 -0.00001 0.00000 -0.00004 -0.00004 1.92767 A69 1.88856 -0.00000 0.00002 0.00004 0.00007 1.88863 A70 1.87863 -0.00001 -0.00006 -0.00003 -0.00009 1.87853 A71 1.88741 -0.00000 -0.00001 -0.00000 -0.00001 1.88740 A72 1.94050 0.00001 -0.00001 0.00005 0.00004 1.94054 A73 1.95053 0.00000 -0.00014 0.00007 -0.00008 1.95046 A74 1.90487 -0.00000 0.00004 -0.00003 0.00001 1.90488 A75 1.88956 -0.00000 -0.00001 0.00000 -0.00001 1.88956 A76 1.88483 -0.00000 0.00007 -0.00004 0.00003 1.88486 A77 1.89179 -0.00000 0.00006 -0.00005 0.00001 1.89180 A78 1.76622 -0.00003 -0.00001 -0.00006 -0.00007 1.76615 D1 -0.07367 0.00000 -0.00027 -0.00007 -0.00034 -0.07401 D2 1.87075 0.00001 -0.00017 0.00002 -0.00015 1.87060 D3 -1.58921 -0.00001 -0.00059 -0.00022 -0.00081 -1.59002 D4 -1.91635 -0.00002 -0.00116 -0.00020 -0.00136 -1.91771 D5 -2.72394 -0.00000 -0.00082 -0.00028 -0.00110 -2.72503 D6 -2.57036 -0.00000 -0.00059 -0.00024 -0.00084 -2.57120 D7 -1.95942 -0.00000 -0.00055 -0.00024 -0.00079 -1.96021 D8 0.07651 0.00000 -0.00075 -0.00018 -0.00093 0.07558 D9 -1.86834 -0.00001 -0.00073 -0.00018 -0.00091 -1.86925 D10 1.96254 0.00000 -0.00023 -0.00009 -0.00032 1.96223 D11 2.57359 -0.00001 -0.00019 -0.00011 -0.00030 2.57329 D12 2.72711 -0.00001 -0.00030 0.00003 -0.00027 2.72684 D13 1.92013 -0.00001 -0.00026 0.00001 -0.00026 1.91987 D14 1.59272 -0.00001 -0.00040 -0.00011 -0.00050 1.59222 D15 1.41021 0.00002 0.00033 0.00004 0.00037 1.41058 D16 -0.35815 0.00000 0.00023 0.00005 0.00028 -0.35787 D17 -2.22193 -0.00001 -0.00001 -0.00025 -0.00027 -2.22220 D18 -2.77724 -0.00002 0.00005 0.00010 0.00015 -2.77709 D19 2.75242 -0.00000 0.00021 0.00013 0.00034 2.75276 D20 2.71434 0.00001 -0.00028 -0.00004 -0.00032 2.71402 D21 0.79154 -0.00001 -0.00101 -0.00011 -0.00112 0.79042 D22 -1.06856 -0.00001 -0.00115 -0.00025 -0.00140 -1.06996 D23 -2.79910 -0.00000 -0.00094 0.00003 -0.00090 -2.80000 D24 2.76444 -0.00001 -0.00099 -0.00000 -0.00099 2.76345 D25 -1.86873 0.00000 0.00029 0.00016 0.00045 -1.86828 D26 1.86892 0.00001 -0.00031 -0.00006 -0.00037 1.86855 D27 0.00052 0.00000 -0.00013 -0.00002 -0.00015 0.00036 D28 2.79825 -0.00001 -0.00034 0.00011 -0.00022 2.79802 D29 -2.79814 -0.00000 -0.00016 0.00012 -0.00004 -2.79818 D30 -0.79049 0.00000 0.00029 0.00025 0.00054 -0.78995 D31 -2.71403 0.00000 -0.00013 0.00014 0.00001 -2.71402 D32 1.07047 0.00000 0.00022 0.00025 0.00047 1.07095 D33 -2.76335 -0.00001 -0.00017 0.00025 0.00008 -2.76327 D34 2.80012 0.00000 -0.00028 0.00026 -0.00001 2.80010 D35 0.35718 0.00001 0.00017 -0.00006 0.00011 0.35729 D36 -1.41144 0.00000 0.00003 -0.00001 0.00002 -1.41142 D37 2.22284 -0.00000 0.00027 -0.00007 0.00020 2.22304 D38 -2.75294 -0.00000 -0.00029 -0.00003 -0.00032 -2.75326 D39 2.77683 -0.00002 -0.00012 -0.00003 -0.00015 2.77668 D40 0.73083 0.00002 0.00084 0.00025 0.00109 0.73192 D41 -1.44830 -0.00001 -0.00052 -0.00016 -0.00068 -1.44899 D42 -0.73638 -0.00001 0.00113 0.00027 0.00140 -0.73498 D43 1.45177 -0.00003 -0.00048 -0.00027 -0.00075 1.45102 D44 0.05511 -0.00000 -0.00008 -0.00003 -0.00011 0.05500 D45 3.07502 -0.00002 -0.00105 -0.00016 -0.00121 3.07380 D46 -3.06036 -0.00001 0.00047 -0.00017 0.00029 -3.06007 D47 -0.04045 -0.00002 -0.00051 -0.00030 -0.00081 -0.04126 D48 -0.00002 0.00000 0.00010 -0.00005 0.00005 0.00003 D49 -3.11687 0.00001 0.00030 0.00013 0.00043 -3.11644 D50 3.11598 0.00000 -0.00043 0.00008 -0.00035 3.11563 D51 -0.00087 0.00001 -0.00023 0.00027 0.00003 -0.00084 D52 1.25040 0.00000 -0.00033 -0.00020 -0.00054 1.24986 D53 -0.86337 0.00000 -0.00031 -0.00020 -0.00051 -0.86388 D54 -2.94058 0.00001 -0.00037 -0.00021 -0.00058 -2.94116 D55 -0.26972 -0.00000 -0.00080 -0.00017 -0.00097 -0.27069 D56 -2.38349 -0.00000 -0.00078 -0.00017 -0.00095 -2.38444 D57 1.82248 -0.00000 -0.00083 -0.00018 -0.00102 1.82147 D58 2.90204 -0.00001 -0.00017 -0.00033 -0.00051 2.90153 D59 0.78827 -0.00001 -0.00015 -0.00033 -0.00048 0.78779 D60 -1.28895 -0.00000 -0.00021 -0.00034 -0.00055 -1.28950 D61 -0.08912 0.00000 0.00001 0.00011 0.00012 -0.08899 D62 3.09444 0.00001 0.00074 0.00007 0.00081 3.09525 D63 -3.10567 0.00002 0.00117 0.00023 0.00140 -3.10427 D64 0.07788 0.00002 0.00189 0.00019 0.00209 0.07997 D65 -0.95834 0.00001 0.00703 0.00166 0.00869 -0.94964 D66 -3.04006 0.00001 0.00736 0.00172 0.00908 -3.03098 D67 1.14563 0.00002 0.00731 0.00175 0.00906 1.15469 D68 0.75570 0.00002 0.00655 0.00169 0.00824 0.76394 D69 -1.32602 0.00002 0.00688 0.00175 0.00863 -1.31740 D70 2.85967 0.00002 0.00683 0.00178 0.00861 2.86828 D71 -2.53224 -0.00000 0.00528 0.00155 0.00683 -2.52541 D72 1.66922 -0.00000 0.00561 0.00161 0.00721 1.67644 D73 -0.42827 0.00000 0.00556 0.00164 0.00719 -0.42108 D74 0.08910 0.00000 0.00006 -0.00014 -0.00008 0.08901 D75 3.10294 0.00000 0.00053 -0.00010 0.00043 3.10337 D76 -3.09446 -0.00001 -0.00068 -0.00010 -0.00078 -3.09524 D77 -0.08062 -0.00000 -0.00021 -0.00005 -0.00026 -0.08087 D78 1.04722 0.00000 0.00045 -0.00013 0.00032 1.04754 D79 -1.04964 0.00001 0.00070 -0.00019 0.00050 -1.04913 D80 3.14047 0.00001 0.00060 -0.00020 0.00040 3.14087 D81 2.59348 -0.00001 -0.00014 -0.00001 -0.00015 2.59332 D82 0.49662 -0.00001 0.00011 -0.00008 0.00003 0.49665 D83 -1.59646 -0.00001 0.00001 -0.00008 -0.00007 -1.59654 D84 -0.49892 0.00000 0.00071 -0.00006 0.00065 -0.49827 D85 -2.59578 0.00000 0.00096 -0.00013 0.00083 -2.59495 D86 1.59432 0.00000 0.00086 -0.00013 0.00073 1.59505 D87 -0.05506 -0.00000 -0.00009 0.00012 0.00002 -0.05504 D88 3.06129 -0.00001 -0.00029 -0.00007 -0.00036 3.06093 D89 -3.07251 -0.00000 -0.00052 0.00004 -0.00048 -3.07299 D90 0.04384 -0.00001 -0.00071 -0.00015 -0.00086 0.04298 D91 0.94377 0.00000 -0.00120 -0.00021 -0.00141 0.94237 D92 -1.16060 -0.00001 -0.00125 -0.00029 -0.00154 -1.16214 D93 3.02501 -0.00000 -0.00117 -0.00032 -0.00149 3.02352 D94 2.51990 0.00000 -0.00115 -0.00000 -0.00115 2.51874 D95 0.41553 -0.00000 -0.00121 -0.00008 -0.00129 0.41424 D96 -1.68205 -0.00000 -0.00113 -0.00011 -0.00124 -1.68329 D97 -0.77112 0.00001 -0.00062 0.00008 -0.00054 -0.77166 D98 -2.87549 -0.00000 -0.00068 0.00000 -0.00068 -2.87617 D99 1.31012 0.00000 -0.00060 -0.00003 -0.00063 1.30949 D100 0.86382 0.00000 0.00044 0.00015 0.00059 0.86441 D101 -1.24979 -0.00000 0.00056 0.00006 0.00062 -1.24917 D102 2.94118 -0.00000 0.00054 0.00011 0.00065 2.94183 D103 -0.78762 -0.00000 0.00054 0.00006 0.00060 -0.78702 D104 -2.90123 -0.00001 0.00065 -0.00002 0.00063 -2.90060 D105 1.28973 -0.00000 0.00064 0.00002 0.00067 1.29040 D106 2.38311 0.00001 0.00077 0.00028 0.00105 2.38416 D107 0.26950 0.00000 0.00089 0.00020 0.00108 0.27058 D108 -1.82271 0.00000 0.00087 0.00024 0.00112 -1.82160 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.013888 0.001800 NO RMS Displacement 0.001991 0.001200 NO Predicted change in Energy=-4.390014D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.152723 -2.264382 10.883267 2 16 0 1.237396 0.003436 11.273966 3 16 0 3.013970 1.092336 11.126822 4 16 0 4.816213 -1.317899 10.199748 5 16 0 3.300443 -2.754403 10.209543 6 8 0 0.953238 -2.998889 12.398979 7 6 0 0.649691 -2.653347 8.525584 8 6 0 0.354257 -3.804237 9.362464 9 6 0 -0.712758 -3.417836 10.254698 10 6 0 -0.984673 -2.014443 10.052256 11 6 0 -0.157398 -1.574672 8.941424 12 6 0 1.619385 -2.607601 7.381873 13 6 0 0.943729 -5.174298 9.187163 14 6 0 -1.382473 -4.307040 11.261213 15 6 0 -2.041313 -1.185112 10.723826 16 6 0 -0.168944 -0.216486 8.304448 17 1 0 2.302630 -3.467009 7.392582 18 1 0 2.223175 -1.686113 7.408300 19 1 0 1.058433 -2.620582 6.431303 20 1 0 2.025203 -5.114155 8.989118 21 1 0 0.475184 -5.688947 8.331223 22 1 0 0.792560 -5.793034 10.082764 23 1 0 -1.715729 -3.734115 12.138205 24 1 0 -0.699709 -5.093417 11.613112 25 1 0 -2.263349 -4.790736 10.808840 26 1 0 -1.680621 -0.160536 10.904842 27 1 0 -2.338769 -1.619907 11.688294 28 1 0 -2.939314 -1.115582 10.086860 29 1 0 0.855351 0.142981 8.114391 30 1 0 -0.682181 0.523290 8.932802 31 1 0 -0.694876 -0.275474 7.335754 32 16 0 3.902936 0.343748 9.453083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.302784 0.000000 3 S 3.845921 2.088916 0.000000 4 S 3.845021 3.963307 3.149092 0.000000 5 S 2.303633 3.604835 3.964955 2.088348 0.000000 6 O 1.696078 3.218751 4.754275 4.752360 3.219127 7 C 2.441927 3.867492 5.136768 4.684672 3.142040 8 C 2.306848 4.351109 5.844952 5.176097 3.240326 9 C 2.281573 4.067814 5.915298 5.914582 4.067919 10 C 2.306840 3.240679 5.176477 5.844417 4.351379 11 C 2.441899 3.142710 4.684706 5.136742 3.867371 12 C 3.548990 4.702320 5.446011 4.452355 3.292905 13 C 3.374621 5.590163 6.878872 5.558173 3.529201 14 C 3.277578 5.044213 6.964197 6.963145 5.044442 15 C 3.375221 3.530614 5.559232 6.878805 5.591201 16 C 3.548378 3.293052 4.450814 5.445830 4.701814 17 H 3.866973 5.314494 5.936175 4.337851 3.072248 18 H 3.681801 4.332402 4.708773 3.827742 3.185704 19 H 4.467186 5.510796 6.297442 5.478966 4.395408 20 H 3.531321 5.659585 6.638371 4.864866 2.946881 21 H 4.324308 6.453211 7.761869 6.437545 4.485725 22 H 3.636194 5.934299 7.309790 6.019161 3.941932 23 H 3.458757 4.841192 6.832830 7.229245 5.462742 24 H 3.459425 5.463086 7.231282 6.832096 4.841716 25 H 4.249419 5.954465 7.909598 7.908969 5.954964 26 H 3.529090 2.945839 4.863965 6.636679 5.658850 27 H 3.640595 3.949161 6.026884 7.314421 5.939234 28 H 4.324208 4.484009 6.434129 7.758988 6.452547 29 H 3.681100 3.185646 3.825657 4.708643 4.331625 30 H 3.865527 3.071819 4.335789 5.935273 5.313627 31 H 4.467015 4.395563 5.477101 6.297715 5.510565 32 S 4.051103 3.246001 2.037656 2.037807 3.245577 6 7 8 9 10 6 O 0.000000 7 C 3.900607 0.000000 8 C 3.198092 1.453340 0.000000 9 C 2.747544 2.330354 1.443575 0.000000 10 C 3.198709 2.325956 2.339211 1.443756 0.000000 11 C 3.900845 1.409913 2.325946 2.330315 1.453180 12 C 5.076240 1.500157 2.637277 3.787941 3.776758 13 C 3.879209 2.622850 1.501758 2.639837 3.801553 14 C 2.908834 3.787884 2.621887 1.500758 2.622179 15 C 3.881142 3.772200 3.801563 2.640113 1.501761 16 C 5.076046 2.580185 3.776916 3.787855 2.636835 17 H 5.206151 2.162856 2.791113 4.157726 4.471037 18 H 5.314415 2.158637 3.434831 4.440783 4.169964 19 H 5.980580 2.134046 3.238612 4.288482 4.201546 20 H 4.153385 2.857004 2.155767 3.460581 4.449475 21 H 4.900162 3.046818 2.151793 3.204514 4.312205 22 H 3.632893 3.507543 2.160152 2.817287 4.175791 23 H 2.780637 4.451326 3.463307 2.157216 2.800517 24 H 2.781523 4.160247 2.799687 2.157089 3.463749 25 H 4.010697 4.274049 3.149134 2.143889 3.148847 26 H 4.150411 4.159968 4.449294 3.459689 2.155973 27 H 3.639227 4.472318 4.175305 2.816320 2.160059 28 H 4.903540 4.205147 4.312914 3.207195 2.151691 29 H 5.314003 2.833871 4.170050 4.440642 3.434456 30 H 5.205260 3.468535 4.470604 4.157020 2.790120 31 H 5.980762 2.979569 4.202428 4.288938 3.238423 32 S 5.343430 4.519561 5.459589 6.008055 5.459743 11 12 13 14 15 11 C 0.000000 12 C 2.579942 0.000000 13 C 3.772291 3.209909 0.000000 14 C 3.787884 5.191197 3.234971 0.000000 15 C 2.622566 5.156824 5.213964 3.235628 0.000000 16 C 1.500180 3.125171 5.157241 5.191122 3.208955 17 H 3.468658 1.097962 2.825238 5.408506 5.930774 18 H 2.833729 1.101998 4.119317 5.891935 5.424904 19 H 2.978738 1.103820 3.758907 5.668350 5.485869 20 H 4.158601 3.005119 1.101101 4.174458 5.914655 21 H 4.207109 3.421280 1.103191 3.734354 5.686989 22 H 4.472097 4.257398 1.098994 2.885773 5.447453 23 H 4.160649 5.917323 4.225576 1.099281 2.933238 24 H 4.451246 5.427786 2.931324 1.099267 4.226770 25 H 4.273797 5.620125 3.614181 1.102064 3.613455 26 H 2.859196 5.411975 5.914005 4.172456 1.101191 27 H 3.507951 5.931929 5.446480 2.884022 1.098965 28 H 3.043328 5.506797 5.688643 3.740089 1.103162 29 H 2.158698 2.947208 5.425137 5.891777 4.118695 30 H 2.162618 4.183905 5.930497 5.407772 2.823765 31 H 2.134238 3.285840 5.487369 5.668822 3.757575 32 S 4.519783 4.267901 6.267093 7.268749 6.267878 16 17 18 19 20 16 C 0.000000 17 H 4.184026 0.000000 18 H 2.947053 1.782736 0.000000 19 H 3.285545 1.785643 1.784483 0.000000 20 H 5.410195 2.310624 3.780165 3.700671 0.000000 21 H 5.510304 3.026155 4.464296 3.655781 1.779261 22 H 5.931676 3.863649 5.105508 4.844410 1.782231 23 H 5.428070 6.224105 6.487008 6.442411 5.080928 24 H 5.917214 5.428823 6.150888 6.004758 3.782978 25 H 5.619811 5.854164 6.428939 5.908184 4.669868 26 H 3.008379 6.255799 5.458280 5.793686 6.476223 27 H 4.257715 6.588437 6.255723 6.338634 6.208024 28 H 3.414720 6.345575 5.843928 5.622286 6.468389 29 H 1.102052 3.955711 2.390627 3.242115 5.456297 30 H 1.097957 5.215732 3.955587 4.378489 6.254109 31 H 1.103835 4.378831 3.241942 3.064580 5.791828 32 S 4.267719 4.618280 3.335127 5.099961 5.790497 21 22 23 24 25 21 H 0.000000 22 H 1.783104 0.000000 23 H 4.807763 3.841288 0.000000 24 H 3.536358 2.249065 1.776435 0.000000 25 H 3.800649 3.297024 1.784250 1.784219 0.000000 26 H 6.467947 6.206244 3.780593 5.079090 4.667713 27 H 5.978741 5.458748 2.249550 3.841542 3.291395 28 H 5.971325 5.983766 3.544276 4.813362 3.805909 29 H 5.848327 6.254176 6.150886 6.486843 6.428679 30 H 6.347699 6.587353 5.428474 6.223486 5.853075 31 H 5.627227 6.340504 6.005653 6.442701 5.908471 32 S 7.028618 6.908765 7.443671 7.443980 8.137818 26 27 28 29 30 26 H 0.000000 27 H 1.782335 0.000000 28 H 1.779190 1.783140 0.000000 29 H 3.782842 5.107148 4.458037 0.000000 30 H 2.313751 3.863976 3.018675 1.782816 0.000000 31 H 3.704497 4.842983 3.648543 1.784540 1.785706 32 S 5.791202 6.914549 7.024792 3.334693 4.618032 31 32 31 H 0.000000 32 S 5.099646 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.482323 0.000108 -0.583904 2 16 0 0.945961 -1.801799 -0.457622 3 16 0 3.021772 -1.574618 -0.403174 4 16 0 3.020974 1.574473 -0.403708 5 16 0 0.945802 1.803034 -0.454914 6 8 0 -1.104555 0.001473 -2.161721 7 6 0 -1.086066 0.704241 1.675010 8 6 0 -2.026462 1.169243 0.669213 9 6 0 -2.657440 -0.000081 0.104895 10 6 0 -2.026381 -1.169967 0.668421 11 6 0 -1.086133 -0.705672 1.674449 12 6 0 -0.269044 1.561255 2.596137 13 6 0 -2.378864 2.606687 0.414567 14 6 0 -3.741235 0.000449 -0.933211 15 6 0 -2.379284 -2.607277 0.413692 16 6 0 -0.268596 -1.563916 2.594010 17 1 0 -0.241540 2.606847 2.262218 18 1 0 0.767549 1.194020 2.666950 19 1 0 -0.711656 1.530055 3.606850 20 1 0 -1.476801 3.238120 0.414353 21 1 0 -3.051188 2.984382 1.203464 22 1 0 -2.884374 2.729784 -0.553470 23 1 0 -3.674026 -0.887051 -1.578381 24 1 0 -3.674760 0.889382 -1.576458 25 1 0 -4.729486 -0.000465 -0.445457 26 1 0 -1.476718 -3.238098 0.405882 27 1 0 -2.891689 -2.728958 -0.550859 28 1 0 -3.045462 -2.986940 1.206806 29 1 0 0.768019 -1.196607 2.664945 30 1 0 -0.241154 -2.608884 2.258155 31 1 0 -0.710724 -1.534524 3.605005 32 16 0 3.303100 0.000116 0.859011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4186740 0.2340664 0.2130994 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2291.4028023887 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39981 LenP2D= 83398. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.43D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000396 0.000079 -0.000013 Ang= 0.05 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20734923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 121. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1579 586. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 121. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1577 1527. Error on total polarization charges = 0.01954 SCF Done: E(RMN15L) = -2534.03398191 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39981 LenP2D= 83398. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000143778 -0.000118650 0.000035223 2 16 -0.000013005 0.000075867 -0.000010800 3 16 -0.000027741 -0.000034795 0.000023889 4 16 0.000029631 0.000006524 0.000009252 5 16 -0.000080568 0.000013794 0.000033649 6 8 -0.000008696 0.000007678 -0.000015944 7 6 -0.000059595 -0.000018174 -0.000008426 8 6 0.000055043 0.000030389 -0.000060556 9 6 -0.000076131 0.000005221 0.000033495 10 6 -0.000011171 -0.000024123 0.000013260 11 6 0.000024186 0.000021407 -0.000007742 12 6 0.000004766 -0.000007105 0.000032552 13 6 -0.000020926 0.000012856 -0.000005574 14 6 0.000009018 0.000027119 -0.000018136 15 6 0.000037435 0.000017551 0.000004822 16 6 0.000026263 -0.000030372 -0.000003027 17 1 0.000005576 -0.000006634 0.000007624 18 1 0.000010238 0.000022082 0.000002583 19 1 -0.000000584 0.000006049 -0.000014781 20 1 0.000019580 -0.000009504 -0.000000548 21 1 0.000004999 0.000003645 -0.000013813 22 1 -0.000010852 -0.000003067 0.000002587 23 1 -0.000006603 0.000009237 -0.000002193 24 1 0.000004572 -0.000012230 -0.000001748 25 1 -0.000011048 -0.000005346 -0.000008803 26 1 -0.000008985 -0.000010202 -0.000007710 27 1 -0.000011264 -0.000002826 0.000007452 28 1 -0.000016610 0.000000539 -0.000018353 29 1 -0.000007732 -0.000001746 0.000001151 30 1 -0.000010560 0.000019600 0.000008580 31 1 0.000002888 0.000003359 -0.000004847 32 16 0.000004097 0.000001860 -0.000013116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143778 RMS 0.000029728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066206 RMS 0.000011001 Search for a local minimum. Step number 40 out of a maximum of 192 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 27 30 31 32 33 34 35 36 37 38 39 40 DE= -7.60D-07 DEPred=-4.39D-07 R= 1.73D+00 Trust test= 1.73D+00 RLast= 2.59D-02 DXMaxT set to 2.02D+00 ITU= 0 1 0 1 1 1 1 0 0 1 -1 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00078 0.00095 0.00157 0.00241 0.00482 Eigenvalues --- 0.00626 0.00728 0.00930 0.01827 0.01854 Eigenvalues --- 0.02115 0.02888 0.03504 0.03959 0.04126 Eigenvalues --- 0.04508 0.04752 0.04887 0.05154 0.05282 Eigenvalues --- 0.05485 0.05757 0.05778 0.05783 0.05843 Eigenvalues --- 0.05875 0.05914 0.05938 0.05957 0.06040 Eigenvalues --- 0.06067 0.06969 0.07737 0.09129 0.09255 Eigenvalues --- 0.10054 0.12355 0.13271 0.15616 0.15861 Eigenvalues --- 0.15967 0.15982 0.16001 0.16005 0.16006 Eigenvalues --- 0.16018 0.16029 0.16045 0.16056 0.16090 Eigenvalues --- 0.16169 0.16242 0.16310 0.16690 0.18263 Eigenvalues --- 0.19176 0.19984 0.20894 0.22220 0.22373 Eigenvalues --- 0.22968 0.23515 0.24432 0.31717 0.32305 Eigenvalues --- 0.32820 0.33175 0.33498 0.33668 0.34616 Eigenvalues --- 0.35559 0.36108 0.38107 0.38853 0.46218 Eigenvalues --- 0.52781 0.57462 0.57537 0.57608 0.57663 Eigenvalues --- 0.57687 0.57759 0.57784 0.57845 0.57877 Eigenvalues --- 0.57887 0.57946 0.58038 0.58182 0.58470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.76452390D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.70500 -0.99083 0.20550 0.09313 -0.01281 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00086015 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35163 0.00005 0.00020 0.00012 0.00033 4.35196 R2 4.35324 -0.00007 -0.00007 -0.00027 -0.00034 4.35290 R3 3.20512 -0.00002 -0.00003 0.00000 -0.00003 3.20509 R4 4.61457 0.00000 -0.00034 0.00018 -0.00015 4.61442 R5 4.35931 0.00001 0.00013 0.00004 0.00017 4.35948 R6 4.31155 0.00001 0.00052 -0.00003 0.00049 4.31204 R7 4.35930 0.00001 0.00022 0.00004 0.00025 4.35955 R8 4.61452 0.00001 -0.00029 0.00012 -0.00017 4.61435 R9 3.94748 -0.00003 -0.00012 -0.00014 -0.00026 3.94722 R10 3.85061 0.00001 0.00016 0.00001 0.00017 3.85079 R11 3.94641 0.00002 0.00006 0.00012 0.00017 3.94658 R12 3.85090 0.00001 0.00014 -0.00007 0.00007 3.85096 R13 2.74642 -0.00004 -0.00010 -0.00003 -0.00013 2.74628 R14 2.66435 -0.00002 0.00002 -0.00002 -0.00000 2.66435 R15 2.83489 -0.00001 0.00000 -0.00001 -0.00001 2.83488 R16 2.72796 0.00005 0.00009 0.00005 0.00014 2.72810 R17 2.83791 -0.00000 -0.00002 0.00001 -0.00002 2.83789 R18 2.72830 -0.00002 -0.00010 0.00000 -0.00010 2.72820 R19 2.83602 -0.00002 0.00001 -0.00005 -0.00004 2.83598 R20 2.74611 0.00001 0.00001 0.00003 0.00004 2.74615 R21 2.83792 -0.00000 -0.00000 -0.00001 -0.00001 2.83791 R22 2.83493 -0.00001 -0.00003 -0.00001 -0.00004 2.83489 R23 2.07485 0.00001 0.00002 0.00000 0.00002 2.07487 R24 2.08247 0.00002 0.00003 0.00001 0.00004 2.08252 R25 2.08592 0.00002 0.00001 0.00002 0.00002 2.08594 R26 2.08078 0.00002 0.00004 0.00002 0.00006 2.08084 R27 2.08473 0.00000 -0.00000 0.00001 0.00000 2.08473 R28 2.07680 0.00001 0.00001 -0.00000 0.00001 2.07680 R29 2.07734 0.00001 0.00002 0.00000 0.00002 2.07736 R30 2.07731 0.00001 0.00001 0.00002 0.00002 2.07733 R31 2.08260 0.00001 -0.00001 0.00001 0.00001 2.08261 R32 2.08095 -0.00001 -0.00001 -0.00002 -0.00003 2.08092 R33 2.07674 0.00001 0.00001 0.00001 0.00002 2.07676 R34 2.08467 0.00002 0.00000 0.00003 0.00003 2.08471 R35 2.08258 -0.00001 0.00000 -0.00002 -0.00002 2.08256 R36 2.07484 0.00002 0.00003 0.00001 0.00004 2.07488 R37 2.08595 0.00001 -0.00000 0.00001 0.00001 2.08595 A1 1.79756 0.00001 0.00001 0.00001 0.00002 1.79758 A2 1.85375 0.00001 -0.00006 0.00003 -0.00003 1.85372 A3 1.90525 -0.00002 0.00021 -0.00011 0.00010 1.90535 A4 2.46860 -0.00003 0.00011 -0.00012 -0.00001 2.46859 A5 2.18301 -0.00002 -0.00015 -0.00004 -0.00019 2.18282 A6 1.55928 -0.00002 -0.00003 -0.00005 -0.00008 1.55920 A7 1.44697 -0.00002 0.00007 -0.00009 -0.00002 1.44695 A8 1.85344 0.00000 0.00015 0.00002 0.00017 1.85361 A9 1.44628 0.00001 0.00015 0.00002 0.00017 1.44644 A10 1.55870 0.00000 0.00025 -0.00001 0.00024 1.55894 A11 2.18240 0.00001 0.00024 -0.00001 0.00023 2.18263 A12 2.46791 0.00001 0.00014 -0.00000 0.00014 2.46805 A13 1.90468 0.00000 0.00009 0.00001 0.00010 1.90478 A14 2.44904 0.00000 -0.00029 0.00005 -0.00024 2.44880 A15 1.83316 0.00001 -0.00029 0.00009 -0.00020 1.83296 A16 1.50184 0.00000 -0.00027 0.00003 -0.00024 1.50160 A17 1.83369 -0.00000 -0.00027 -0.00000 -0.00027 1.83342 A18 2.44943 -0.00000 -0.00025 -0.00000 -0.00026 2.44917 A19 1.02985 -0.00000 -0.00003 -0.00001 -0.00004 1.02980 A20 1.02228 -0.00000 0.00000 -0.00002 -0.00002 1.02226 A21 1.06344 -0.00000 -0.00005 -0.00001 -0.00006 1.06337 A22 1.02228 -0.00001 0.00003 -0.00003 0.00000 1.02228 A23 1.02983 -0.00000 -0.00002 -0.00001 -0.00003 1.02981 A24 2.13256 -0.00003 -0.00033 -0.00005 -0.00037 2.13219 A25 1.81048 0.00002 -0.00003 -0.00001 -0.00004 1.81044 A26 1.81040 -0.00002 0.00008 -0.00004 0.00004 1.81045 A27 2.13146 0.00002 0.00028 0.00006 0.00033 2.13179 A28 2.21190 -0.00001 -0.00014 -0.00008 -0.00022 2.21168 A29 1.89615 0.00001 0.00006 0.00001 0.00006 1.89622 A30 2.20751 -0.00001 -0.00005 -0.00004 -0.00009 2.20742 A31 2.17919 -0.00000 -0.00001 0.00004 0.00003 2.17922 A32 2.15324 -0.00000 0.00060 -0.00009 0.00051 2.15375 A33 1.86941 -0.00000 -0.00003 0.00001 -0.00002 1.86939 A34 2.18394 0.00000 -0.00033 0.00008 -0.00024 2.18369 A35 2.22242 -0.00000 0.00028 -0.00009 0.00019 2.22260 A36 2.07104 -0.00000 -0.00014 -0.00001 -0.00015 2.07089 A37 1.88886 -0.00001 -0.00001 -0.00002 -0.00003 1.88883 A38 2.19663 0.00002 -0.00008 0.00007 -0.00001 2.19662 A39 2.19683 -0.00000 0.00008 -0.00005 0.00003 2.19686 A40 2.15395 0.00000 -0.00014 0.00008 -0.00006 2.15389 A41 1.86934 0.00000 0.00005 0.00000 0.00005 1.86939 A42 2.22259 -0.00000 0.00001 0.00004 0.00005 2.22264 A43 2.18372 -0.00000 -0.00003 -0.00005 -0.00009 2.18364 A44 2.21117 0.00000 0.00007 0.00005 0.00011 2.21128 A45 1.89632 0.00000 -0.00006 0.00000 -0.00006 1.89626 A46 2.17952 -0.00000 0.00007 -0.00004 0.00003 2.17956 A47 2.20703 0.00000 -0.00002 0.00004 0.00002 2.20705 A48 1.95081 -0.00001 -0.00005 -0.00002 -0.00008 1.95074 A49 1.94054 -0.00000 -0.00002 0.00000 -0.00002 1.94052 A50 1.90466 0.00001 0.00001 0.00003 0.00004 1.90470 A51 1.88949 0.00001 0.00004 0.00001 0.00005 1.88954 A52 1.89171 0.00000 0.00003 -0.00000 0.00003 1.89174 A53 1.88486 -0.00000 -0.00000 -0.00002 -0.00002 1.88484 A54 1.93552 0.00002 0.00007 0.00003 0.00010 1.93562 A55 1.92779 -0.00000 -0.00016 0.00003 -0.00014 1.92765 A56 1.94390 -0.00001 0.00006 -0.00003 0.00004 1.94394 A57 1.87872 -0.00001 -0.00006 -0.00004 -0.00009 1.87863 A58 1.88854 -0.00000 0.00004 0.00000 0.00005 1.88859 A59 1.88727 0.00000 0.00004 0.00000 0.00004 1.88731 A60 1.94071 -0.00001 -0.00003 -0.00004 -0.00007 1.94064 A61 1.94055 0.00000 -0.00008 0.00005 -0.00003 1.94051 A62 1.91925 0.00001 0.00006 0.00001 0.00008 1.91932 A63 1.88151 0.00001 0.00000 -0.00000 0.00000 1.88151 A64 1.89010 0.00000 0.00001 -0.00001 0.00000 1.89011 A65 1.89007 -0.00000 0.00003 -0.00001 0.00002 1.89009 A66 1.93571 0.00000 0.00005 -0.00000 0.00005 1.93575 A67 1.94380 0.00001 0.00004 0.00003 0.00007 1.94387 A68 1.92767 -0.00001 -0.00006 -0.00001 -0.00007 1.92760 A69 1.88863 -0.00000 0.00005 -0.00000 0.00005 1.88868 A70 1.87853 -0.00000 -0.00007 0.00000 -0.00007 1.87847 A71 1.88740 -0.00000 -0.00001 -0.00002 -0.00003 1.88737 A72 1.94054 0.00000 0.00004 0.00001 0.00005 1.94059 A73 1.95046 0.00001 0.00001 0.00004 0.00004 1.95050 A74 1.90488 -0.00000 -0.00002 -0.00001 -0.00003 1.90485 A75 1.88956 -0.00000 -0.00000 0.00000 0.00000 1.88956 A76 1.88486 -0.00000 -0.00002 -0.00001 -0.00003 1.88483 A77 1.89180 -0.00000 -0.00001 -0.00003 -0.00004 1.89176 A78 1.76615 -0.00001 -0.00010 0.00001 -0.00008 1.76607 D1 -0.07401 -0.00000 -0.00049 -0.00009 -0.00058 -0.07458 D2 1.87060 0.00000 -0.00034 -0.00005 -0.00039 1.87021 D3 -1.59002 -0.00001 -0.00069 -0.00009 -0.00079 -1.59080 D4 -1.91771 -0.00000 -0.00100 -0.00000 -0.00101 -1.91872 D5 -2.72503 0.00000 -0.00078 -0.00001 -0.00079 -2.72582 D6 -2.57120 -0.00000 -0.00063 -0.00007 -0.00070 -2.57190 D7 -1.96021 -0.00000 -0.00059 -0.00008 -0.00067 -1.96088 D8 0.07558 0.00001 -0.00049 0.00001 -0.00048 0.07510 D9 -1.86925 -0.00000 -0.00048 -0.00004 -0.00052 -1.86977 D10 1.96223 -0.00000 -0.00024 -0.00010 -0.00035 1.96188 D11 2.57329 -0.00001 -0.00027 -0.00012 -0.00040 2.57289 D12 2.72684 -0.00001 -0.00034 -0.00009 -0.00043 2.72641 D13 1.91987 -0.00001 -0.00044 -0.00008 -0.00052 1.91936 D14 1.59222 -0.00000 -0.00039 -0.00009 -0.00047 1.59174 D15 1.41058 0.00001 0.00024 0.00004 0.00028 1.41086 D16 -0.35787 0.00000 0.00019 0.00002 0.00021 -0.35766 D17 -2.22220 -0.00001 -0.00015 -0.00005 -0.00021 -2.22241 D18 -2.77709 -0.00001 -0.00004 0.00005 0.00001 -2.77707 D19 2.75276 0.00000 0.00005 0.00004 0.00009 2.75285 D20 2.71402 0.00000 0.00012 0.00001 0.00013 2.71416 D21 0.79042 -0.00000 -0.00029 0.00008 -0.00022 0.79020 D22 -1.06996 -0.00000 -0.00050 0.00005 -0.00044 -1.07040 D23 -2.80000 0.00000 -0.00033 0.00010 -0.00022 -2.80023 D24 2.76345 0.00000 -0.00036 0.00010 -0.00026 2.76319 D25 -1.86828 -0.00000 0.00022 -0.00007 0.00016 -1.86813 D26 1.86855 0.00001 -0.00004 0.00004 0.00000 1.86855 D27 0.00036 0.00000 -0.00006 -0.00001 -0.00007 0.00029 D28 2.79802 0.00001 -0.00013 0.00007 -0.00005 2.79797 D29 -2.79818 0.00000 -0.00006 0.00005 -0.00002 -2.79820 D30 -0.78995 -0.00000 0.00035 -0.00005 0.00030 -0.78964 D31 -2.71402 0.00001 0.00031 0.00001 0.00032 -2.71370 D32 1.07095 0.00000 0.00027 -0.00003 0.00023 1.07118 D33 -2.76327 0.00000 0.00008 0.00004 0.00012 -2.76315 D34 2.80010 0.00001 0.00006 0.00007 0.00013 2.80023 D35 0.35729 0.00001 0.00024 -0.00001 0.00023 0.35752 D36 -1.41142 0.00001 0.00020 0.00001 0.00022 -1.41121 D37 2.22304 0.00000 0.00017 -0.00007 0.00010 2.22314 D38 -2.75326 0.00001 -0.00007 0.00005 -0.00002 -2.75328 D39 2.77668 -0.00001 -0.00004 0.00003 -0.00001 2.77668 D40 0.73192 0.00001 0.00101 0.00010 0.00111 0.73303 D41 -1.44899 -0.00002 -0.00062 -0.00008 -0.00070 -1.44969 D42 -0.73498 -0.00001 0.00091 0.00005 0.00096 -0.73402 D43 1.45102 -0.00001 -0.00058 -0.00006 -0.00064 1.45038 D44 0.05500 -0.00000 0.00005 0.00003 0.00008 0.05508 D45 3.07380 -0.00000 -0.00062 0.00009 -0.00053 3.07327 D46 -3.06007 -0.00001 0.00004 -0.00013 -0.00009 -3.06017 D47 -0.04126 -0.00001 -0.00064 -0.00007 -0.00071 -0.04197 D48 0.00003 0.00000 -0.00005 -0.00004 -0.00010 -0.00007 D49 -3.11644 0.00001 0.00022 0.00002 0.00024 -3.11620 D50 3.11563 0.00001 -0.00004 0.00012 0.00007 3.11571 D51 -0.00084 0.00001 0.00023 0.00018 0.00041 -0.00043 D52 1.24986 -0.00000 -0.00011 -0.00009 -0.00020 1.24967 D53 -0.86388 -0.00000 -0.00011 -0.00008 -0.00019 -0.86407 D54 -2.94116 -0.00000 -0.00010 -0.00009 -0.00018 -2.94135 D55 -0.27069 0.00000 -0.00021 0.00005 -0.00015 -0.27085 D56 -2.38444 0.00000 -0.00021 0.00006 -0.00015 -2.38459 D57 1.82147 0.00000 -0.00020 0.00006 -0.00014 1.82133 D58 2.90153 -0.00000 -0.00022 -0.00014 -0.00036 2.90117 D59 0.78779 -0.00000 -0.00022 -0.00013 -0.00036 0.78743 D60 -1.28950 -0.00000 -0.00021 -0.00013 -0.00035 -1.28984 D61 -0.08899 0.00000 -0.00003 -0.00001 -0.00004 -0.08903 D62 3.09525 0.00000 0.00035 -0.00006 0.00030 3.09554 D63 -3.10427 0.00000 0.00072 -0.00009 0.00063 -3.10364 D64 0.07997 0.00001 0.00110 -0.00014 0.00097 0.08094 D65 -0.94964 -0.00000 0.00354 -0.00004 0.00350 -0.94614 D66 -3.03098 -0.00000 0.00368 -0.00004 0.00364 -3.02734 D67 1.15469 0.00000 0.00369 -0.00004 0.00366 1.15835 D68 0.76394 0.00001 0.00354 0.00004 0.00359 0.76753 D69 -1.31740 0.00001 0.00367 0.00005 0.00372 -1.31368 D70 2.86828 0.00001 0.00369 0.00005 0.00374 2.87201 D71 -2.52541 0.00000 0.00269 0.00013 0.00282 -2.52259 D72 1.67644 0.00000 0.00282 0.00014 0.00296 1.67939 D73 -0.42108 0.00001 0.00284 0.00014 0.00297 -0.41810 D74 0.08901 -0.00000 0.00000 -0.00002 -0.00002 0.08899 D75 3.10337 -0.00000 0.00025 -0.00013 0.00012 3.10349 D76 -3.09524 -0.00000 -0.00039 0.00003 -0.00036 -3.09559 D77 -0.08087 -0.00000 -0.00014 -0.00008 -0.00022 -0.08109 D78 1.04754 0.00000 0.00060 -0.00005 0.00055 1.04809 D79 -1.04913 0.00000 0.00067 -0.00006 0.00061 -1.04852 D80 3.14087 0.00000 0.00064 -0.00008 0.00056 3.14143 D81 2.59332 -0.00000 0.00029 0.00000 0.00030 2.59362 D82 0.49665 -0.00000 0.00036 0.00000 0.00036 0.49701 D83 -1.59654 -0.00000 0.00033 -0.00002 0.00031 -1.59623 D84 -0.49827 0.00000 0.00075 -0.00006 0.00069 -0.49758 D85 -2.59495 0.00000 0.00082 -0.00006 0.00076 -2.59419 D86 1.59505 0.00000 0.00079 -0.00008 0.00070 1.59576 D87 -0.05504 -0.00000 0.00003 0.00004 0.00007 -0.05497 D88 3.06093 -0.00001 -0.00025 -0.00003 -0.00028 3.06065 D89 -3.07299 0.00000 -0.00022 0.00014 -0.00008 -3.07307 D90 0.04298 -0.00000 -0.00049 0.00007 -0.00042 0.04256 D91 0.94237 0.00000 -0.00050 0.00018 -0.00032 0.94204 D92 -1.16214 -0.00000 -0.00063 0.00016 -0.00046 -1.16260 D93 3.02352 -0.00000 -0.00060 0.00017 -0.00042 3.02310 D94 2.51874 0.00001 -0.00039 0.00023 -0.00016 2.51858 D95 0.41424 0.00000 -0.00052 0.00022 -0.00030 0.41394 D96 -1.68329 0.00000 -0.00049 0.00023 -0.00026 -1.68355 D97 -0.77166 0.00000 -0.00010 0.00011 0.00001 -0.77165 D98 -2.87617 -0.00000 -0.00022 0.00009 -0.00013 -2.87629 D99 1.30949 -0.00000 -0.00019 0.00010 -0.00009 1.30940 D100 0.86441 0.00000 -0.00012 0.00005 -0.00007 0.86434 D101 -1.24917 -0.00000 -0.00015 0.00001 -0.00014 -1.24931 D102 2.94183 -0.00000 -0.00013 0.00003 -0.00010 2.94173 D103 -0.78702 0.00000 -0.00017 -0.00001 -0.00018 -0.78720 D104 -2.90060 -0.00000 -0.00020 -0.00004 -0.00024 -2.90084 D105 1.29040 -0.00000 -0.00018 -0.00002 -0.00021 1.29019 D106 2.38416 0.00000 0.00015 0.00007 0.00022 2.38438 D107 0.27058 0.00000 0.00012 0.00004 0.00016 0.27074 D108 -1.82160 0.00000 0.00014 0.00005 0.00019 -1.82141 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006196 0.001800 NO RMS Displacement 0.000860 0.001200 YES Predicted change in Energy=-1.234510D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.152965 -2.264257 10.883201 2 16 0 1.237233 0.003742 11.273947 3 16 0 3.014081 1.092051 11.127693 4 16 0 4.816481 -1.317370 10.198845 5 16 0 3.300620 -2.753905 10.209614 6 8 0 0.953246 -2.998747 12.398873 7 6 0 0.649654 -2.653515 8.525710 8 6 0 0.354259 -3.804321 9.362597 9 6 0 -0.712817 -3.417860 10.254852 10 6 0 -0.984659 -2.014520 10.052347 11 6 0 -0.157338 -1.574757 8.941517 12 6 0 1.619455 -2.607897 7.382093 13 6 0 0.943378 -5.174436 9.186604 14 6 0 -1.382270 -4.306916 11.261643 15 6 0 -2.041161 -1.185019 10.723915 16 6 0 -0.169071 -0.216705 8.304309 17 1 0 2.302785 -3.467249 7.393137 18 1 0 2.223124 -1.686299 7.408394 19 1 0 1.058637 -2.621150 6.431433 20 1 0 2.025458 -5.114730 8.991592 21 1 0 0.476865 -5.687193 8.328419 22 1 0 0.789281 -5.794662 10.080679 23 1 0 -1.715815 -3.733706 12.138350 24 1 0 -0.699174 -5.092835 11.613954 25 1 0 -2.262921 -4.791191 10.809445 26 1 0 -1.680346 -0.160508 10.904961 27 1 0 -2.338846 -1.619795 11.688330 28 1 0 -2.939089 -1.115289 10.086836 29 1 0 0.855144 0.142868 8.114081 30 1 0 -0.682388 0.523167 8.932524 31 1 0 -0.695059 -0.275954 7.335655 32 16 0 3.902697 0.344497 9.453194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.302956 0.000000 3 S 3.845560 2.088778 0.000000 4 S 3.845295 3.963861 3.149081 0.000000 5 S 2.303454 3.604857 3.964385 2.088441 0.000000 6 O 1.696062 3.218859 4.753690 4.753077 3.219157 7 C 2.441845 3.867696 5.137128 4.684775 3.142170 8 C 2.306938 4.351350 5.845055 5.176453 3.240657 9 C 2.281834 4.067999 5.915312 5.915094 4.068238 10 C 2.306973 3.240755 5.176589 5.844717 4.351442 11 C 2.441811 3.142724 4.684989 5.136731 3.867291 12 C 3.548727 4.702476 5.446477 4.452026 3.292797 13 C 3.375131 5.590785 6.879280 5.559004 3.530172 14 C 3.277665 5.044177 6.963812 6.963580 5.044608 15 C 3.375288 3.530376 5.559096 6.878988 5.591113 16 C 3.548371 3.293181 4.451606 5.445775 4.701737 17 H 3.866500 5.314496 5.936334 4.337356 3.071983 18 H 3.681516 4.332519 4.709355 3.827301 3.185532 19 H 4.467047 5.511070 6.298133 5.478561 4.395312 20 H 3.530527 5.659434 6.638104 4.864896 2.946711 21 H 4.324409 6.452986 7.760898 6.436312 4.485160 22 H 3.638690 5.936838 7.312509 6.023160 3.945840 23 H 3.458985 4.841096 6.832369 7.229886 5.463026 24 H 3.459085 5.462635 7.230320 6.832212 4.841603 25 H 4.249601 5.954681 7.909523 7.909374 5.955109 26 H 3.529006 2.945403 4.863760 6.636693 5.658555 27 H 3.640922 3.949169 6.026795 7.314967 5.939393 28 H 4.324261 4.483652 6.433970 7.759011 6.452450 29 H 3.681165 3.185922 3.826723 4.708581 4.331618 30 H 3.865669 3.071972 4.336620 5.935378 5.313616 31 H 4.466948 4.395694 5.478020 6.297577 5.510475 32 S 4.051116 3.245913 2.037749 2.037842 3.245731 6 7 8 9 10 6 O 0.000000 7 C 3.900352 0.000000 8 C 3.197922 1.453270 0.000000 9 C 2.747407 2.330340 1.443649 0.000000 10 C 3.198494 2.325923 2.339198 1.443701 0.000000 11 C 3.900571 1.409912 2.325940 2.330330 1.453201 12 C 5.075892 1.500151 2.637148 3.787913 3.776740 13 C 3.879741 2.622613 1.501749 2.640018 3.801567 14 C 2.908475 3.787847 2.621929 1.500738 2.622131 15 C 3.880923 3.772145 3.801575 2.640095 1.501756 16 C 5.075905 2.580189 3.776882 3.787832 2.636846 17 H 5.205588 2.162805 2.790904 4.157609 4.470918 18 H 5.314132 2.158636 3.434761 4.440764 4.169903 19 H 5.980303 2.134083 3.238481 4.288511 4.201675 20 H 4.151696 2.857877 2.155857 3.460252 4.449417 21 H 4.901354 3.044993 2.151688 3.205676 4.312367 22 H 3.635663 3.507739 2.160172 2.817059 4.175781 23 H 2.780633 4.451228 3.463379 2.157157 2.800286 24 H 2.780610 4.160153 2.799750 2.157055 3.463545 25 H 4.010344 4.274131 3.149112 2.143929 3.149135 26 H 4.150082 4.159906 4.449256 3.459638 2.155989 27 H 3.639265 4.472346 4.175404 2.816357 2.160109 28 H 4.903387 4.205037 4.312952 3.207234 2.151651 29 H 5.314020 2.833977 4.170130 4.440742 3.434541 30 H 5.205263 3.468594 4.470655 4.157064 2.790202 31 H 5.980525 2.979477 4.202254 4.288777 3.238347 32 S 5.343554 4.520021 5.460065 6.008407 5.459871 11 12 13 14 15 11 C 0.000000 12 C 2.579957 0.000000 13 C 3.772179 3.209435 0.000000 14 C 3.787893 5.191139 3.235276 0.000000 15 C 2.622523 5.156788 5.214043 3.235665 0.000000 16 C 1.500159 3.125237 5.157043 5.191098 3.208870 17 H 3.468604 1.097975 2.824713 5.408328 5.930643 18 H 2.833639 1.102021 4.119088 5.891861 5.424767 19 H 2.978936 1.103832 3.758127 5.668400 5.486039 20 H 4.159148 3.006583 1.101132 4.173524 5.914470 21 H 4.205976 3.418056 1.103193 3.737025 5.687568 22 H 4.472290 4.257585 1.098997 2.885082 5.447382 23 H 4.160487 5.917217 4.226087 1.099289 2.932965 24 H 4.451110 5.427671 2.932006 1.099278 4.226598 25 H 4.274117 5.620174 3.613978 1.102067 3.613997 26 H 2.859154 5.411931 5.914064 4.172381 1.101175 27 H 3.507989 5.931962 5.446751 2.884045 1.098974 28 H 3.043189 5.506708 5.688641 3.740366 1.103180 29 H 2.158705 2.947319 5.425110 5.891837 4.118628 30 H 2.162647 4.184002 5.930460 5.407803 2.823694 31 H 2.134204 3.285892 5.486859 5.668712 3.757485 32 S 4.519871 4.268406 6.267956 7.268907 6.267663 16 17 18 19 20 16 C 0.000000 17 H 4.184059 0.000000 18 H 2.947028 1.782796 0.000000 19 H 3.285771 1.785683 1.784497 0.000000 20 H 5.411004 2.312177 3.781498 3.702310 0.000000 21 H 5.508543 3.022727 4.461279 3.652071 1.779228 22 H 5.931908 3.863991 5.106433 4.843627 1.782288 23 H 5.427853 6.223921 6.486879 6.442380 5.080003 24 H 5.917044 5.428590 6.150695 6.004802 3.781651 25 H 5.620128 5.854028 6.429004 5.908367 4.668989 26 H 3.008405 6.255620 5.458122 5.793896 6.475977 27 H 4.257721 6.588362 6.255706 6.338814 6.207585 28 H 3.414360 6.345469 5.843676 5.622401 6.468524 29 H 1.102042 3.955803 2.390653 3.242301 5.457289 30 H 1.097979 5.215783 3.955593 4.378739 6.254742 31 H 1.103840 4.378897 3.241937 3.064802 5.792848 32 S 4.267808 4.618763 3.335612 5.100469 5.791396 21 22 23 24 25 21 H 0.000000 22 H 1.783135 0.000000 23 H 4.810357 3.841491 0.000000 24 H 3.539926 2.249220 1.776452 0.000000 25 H 3.803254 3.294539 1.784261 1.784244 0.000000 26 H 6.468104 6.206625 3.780245 5.078703 4.668162 27 H 5.980047 5.458868 2.249290 3.841362 3.291801 28 H 5.971857 5.983085 3.544181 4.813541 3.806786 29 H 5.846251 6.255087 6.150805 6.486725 6.429016 30 H 6.346446 6.587795 5.428284 6.223330 5.853488 31 H 5.624988 6.339918 6.005320 6.442531 5.908703 32 S 7.027284 6.912046 7.443754 7.443835 8.138154 26 27 28 29 30 26 H 0.000000 27 H 1.782361 0.000000 28 H 1.779149 1.783144 0.000000 29 H 3.782823 5.107231 4.457681 0.000000 30 H 2.313837 3.864015 3.018224 1.782829 0.000000 31 H 3.704600 4.842904 3.648171 1.784513 1.785705 32 S 5.790771 6.914560 7.024423 3.334885 4.618011 31 32 31 H 0.000000 32 S 5.099832 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.482191 -0.000087 -0.583887 2 16 0 0.945998 -1.802221 -0.456631 3 16 0 3.021643 -1.574527 -0.403281 4 16 0 3.021272 1.574554 -0.403483 5 16 0 0.945981 1.802636 -0.455767 6 8 0 -1.104562 0.000340 -2.161632 7 6 0 -1.086435 0.705103 1.674476 8 6 0 -2.026757 1.169512 0.668439 9 6 0 -2.657656 -0.000213 0.104674 10 6 0 -2.026504 -1.169685 0.668815 11 6 0 -1.086278 -0.704809 1.674627 12 6 0 -0.269484 1.562747 2.595070 13 6 0 -2.379555 2.606852 0.413806 14 6 0 -3.741131 -0.000302 -0.933736 15 6 0 -2.379091 -2.607191 0.414785 16 6 0 -0.268932 -1.562490 2.594847 17 1 0 -0.241947 2.608087 2.260324 18 1 0 0.767103 1.195499 2.666252 19 1 0 -0.712174 1.532316 3.605786 20 1 0 -1.477355 3.238133 0.410197 21 1 0 -3.049130 2.985260 1.204699 22 1 0 -2.888265 2.729364 -0.552631 23 1 0 -3.673904 -0.888408 -1.578085 24 1 0 -3.674167 0.888044 -1.577761 25 1 0 -4.729565 -0.000527 -0.446345 26 1 0 -1.476424 -3.237843 0.407233 27 1 0 -2.891637 -2.729502 -0.549622 28 1 0 -3.045082 -2.986594 1.208206 29 1 0 0.767660 -1.195154 2.665830 30 1 0 -0.241415 -2.607696 2.259667 31 1 0 -0.711287 -1.532486 3.605730 32 16 0 3.303190 0.000067 0.859179 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4186788 0.2340565 0.2130878 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2291.3716242992 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39981 LenP2D= 83396. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.43D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000206 0.000028 -0.000008 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20766483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 682. Iteration 1 A*A^-1 deviation from orthogonality is 3.88D-15 for 710 60. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 715. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 710 60. Error on total polarization charges = 0.01954 SCF Done: E(RMN15L) = -2534.03398212 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39981 LenP2D= 83396. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000074783 -0.000083528 0.000027781 2 16 -0.000000157 0.000035440 -0.000013597 3 16 -0.000014740 -0.000020839 0.000006595 4 16 0.000013694 0.000020859 0.000003925 5 16 -0.000064268 0.000002656 0.000020576 6 8 0.000000275 0.000006802 -0.000001277 7 6 -0.000030875 0.000018026 -0.000014300 8 6 0.000010676 0.000023440 -0.000047558 9 6 -0.000014805 -0.000011532 0.000016290 10 6 -0.000001538 -0.000000638 0.000016857 11 6 0.000007704 0.000002585 -0.000002785 12 6 0.000005546 -0.000003886 0.000019915 13 6 -0.000008079 0.000004108 0.000012339 14 6 0.000001781 0.000019322 -0.000012223 15 6 0.000012193 0.000005845 -0.000003749 16 6 0.000016707 -0.000010507 -0.000001492 17 1 0.000004169 -0.000002988 0.000004673 18 1 0.000006929 0.000009387 0.000002001 19 1 0.000002466 0.000003891 -0.000008306 20 1 0.000011108 -0.000004296 -0.000002503 21 1 0.000003325 0.000000786 -0.000009974 22 1 -0.000006821 0.000001463 -0.000004187 23 1 -0.000004838 0.000001518 -0.000004832 24 1 -0.000001642 -0.000008611 -0.000001708 25 1 -0.000008789 -0.000003453 -0.000008998 26 1 -0.000002318 -0.000003733 -0.000003480 27 1 -0.000005521 0.000000364 0.000001859 28 1 -0.000010386 -0.000000656 -0.000011656 29 1 -0.000001787 -0.000000971 0.000003385 30 1 -0.000002301 0.000008872 0.000003972 31 1 0.000002945 0.000002728 -0.000002978 32 16 0.000004568 -0.000012456 0.000015435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083528 RMS 0.000017580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051203 RMS 0.000006560 Search for a local minimum. Step number 41 out of a maximum of 192 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 27 30 31 32 33 34 35 36 37 38 39 40 41 DE= -2.15D-07 DEPred=-1.23D-07 R= 1.74D+00 Trust test= 1.74D+00 RLast= 1.11D-02 DXMaxT set to 2.02D+00 ITU= 0 0 1 0 1 1 1 1 0 0 1 -1 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00077 0.00089 0.00158 0.00238 0.00481 Eigenvalues --- 0.00617 0.00711 0.00894 0.01798 0.01882 Eigenvalues --- 0.02177 0.02890 0.03544 0.03826 0.04130 Eigenvalues --- 0.04503 0.04740 0.04893 0.05180 0.05268 Eigenvalues --- 0.05511 0.05745 0.05762 0.05784 0.05841 Eigenvalues --- 0.05870 0.05921 0.05941 0.05949 0.06037 Eigenvalues --- 0.06066 0.06951 0.07426 0.09100 0.09309 Eigenvalues --- 0.10074 0.12433 0.13214 0.14872 0.15847 Eigenvalues --- 0.15939 0.15983 0.16001 0.16005 0.16006 Eigenvalues --- 0.16022 0.16026 0.16046 0.16065 0.16092 Eigenvalues --- 0.16116 0.16244 0.16326 0.16418 0.16737 Eigenvalues --- 0.18622 0.19758 0.20917 0.22077 0.22461 Eigenvalues --- 0.22863 0.23581 0.24708 0.31437 0.32145 Eigenvalues --- 0.32801 0.33231 0.33406 0.33631 0.34141 Eigenvalues --- 0.35299 0.36093 0.38113 0.38482 0.45287 Eigenvalues --- 0.52521 0.57362 0.57538 0.57561 0.57619 Eigenvalues --- 0.57664 0.57711 0.57765 0.57838 0.57857 Eigenvalues --- 0.57891 0.57917 0.57966 0.58047 0.58234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-9.91712874D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.64669 -0.75257 0.10588 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035302 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35196 0.00002 0.00022 0.00004 0.00026 4.35222 R2 4.35290 -0.00005 -0.00024 -0.00012 -0.00036 4.35254 R3 3.20509 -0.00001 -0.00002 -0.00000 -0.00002 3.20507 R4 4.61442 0.00001 0.00001 0.00014 0.00015 4.61457 R5 4.35948 -0.00000 0.00006 0.00001 0.00008 4.35956 R6 4.31204 0.00000 0.00019 -0.00008 0.00011 4.31215 R7 4.35955 0.00001 0.00012 -0.00003 0.00009 4.35964 R8 4.61435 0.00001 -0.00002 0.00014 0.00012 4.61447 R9 3.94722 -0.00002 -0.00018 -0.00004 -0.00022 3.94699 R10 3.85079 -0.00000 0.00009 -0.00000 0.00009 3.85088 R11 3.94658 0.00002 0.00013 0.00006 0.00018 3.94676 R12 3.85096 -0.00001 0.00001 -0.00006 -0.00004 3.85092 R13 2.74628 -0.00001 -0.00008 -0.00000 -0.00008 2.74620 R14 2.66435 -0.00002 -0.00001 -0.00002 -0.00003 2.66431 R15 2.83488 -0.00001 -0.00001 -0.00000 -0.00001 2.83486 R16 2.72810 0.00002 0.00010 0.00001 0.00010 2.72820 R17 2.83789 -0.00000 -0.00001 0.00000 -0.00001 2.83789 R18 2.72820 -0.00000 -0.00005 0.00001 -0.00004 2.72816 R19 2.83598 -0.00001 -0.00003 0.00000 -0.00003 2.83595 R20 2.74615 0.00001 0.00003 0.00001 0.00004 2.74619 R21 2.83791 -0.00000 -0.00001 -0.00001 -0.00001 2.83789 R22 2.83489 -0.00001 -0.00002 -0.00001 -0.00003 2.83486 R23 2.07487 0.00000 0.00001 0.00000 0.00001 2.07489 R24 2.08252 0.00001 0.00003 0.00000 0.00003 2.08255 R25 2.08594 0.00001 0.00002 0.00001 0.00002 2.08596 R26 2.08084 0.00001 0.00003 0.00001 0.00004 2.08088 R27 2.08473 0.00000 0.00001 0.00000 0.00001 2.08474 R28 2.07680 -0.00000 0.00001 -0.00001 0.00000 2.07680 R29 2.07736 0.00000 0.00001 -0.00000 0.00001 2.07736 R30 2.07733 0.00001 0.00002 0.00000 0.00002 2.07735 R31 2.08261 0.00001 0.00001 0.00001 0.00001 2.08262 R32 2.08092 -0.00000 -0.00002 -0.00001 -0.00002 2.08090 R33 2.07676 0.00001 0.00001 0.00000 0.00001 2.07677 R34 2.08471 0.00001 0.00003 0.00001 0.00004 2.08475 R35 2.08256 -0.00001 -0.00001 -0.00001 -0.00002 2.08254 R36 2.07488 0.00001 0.00003 -0.00000 0.00003 2.07491 R37 2.08595 0.00000 0.00001 0.00000 0.00001 2.08597 A1 1.79758 0.00000 0.00001 -0.00000 0.00001 1.79759 A2 1.85372 0.00001 -0.00001 0.00002 0.00001 1.85373 A3 1.90535 -0.00002 0.00001 -0.00012 -0.00011 1.90524 A4 2.46859 -0.00002 -0.00005 -0.00011 -0.00017 2.46842 A5 2.18282 -0.00001 -0.00013 -0.00004 -0.00016 2.18266 A6 1.55920 -0.00001 -0.00008 -0.00006 -0.00014 1.55905 A7 1.44695 -0.00001 -0.00005 -0.00009 -0.00013 1.44682 A8 1.85361 -0.00000 0.00009 -0.00000 0.00009 1.85370 A9 1.44644 0.00000 0.00007 -0.00000 0.00007 1.44651 A10 1.55894 0.00000 0.00011 -0.00002 0.00009 1.55903 A11 2.18263 0.00000 0.00012 -0.00002 0.00010 2.18273 A12 2.46805 0.00000 0.00005 -0.00002 0.00003 2.46808 A13 1.90478 0.00000 0.00002 -0.00002 0.00001 1.90479 A14 2.44880 0.00001 -0.00008 0.00010 0.00002 2.44882 A15 1.83296 0.00001 -0.00005 0.00011 0.00006 1.83302 A16 1.50160 0.00000 -0.00008 0.00008 0.00000 1.50161 A17 1.83342 0.00000 -0.00010 0.00005 -0.00004 1.83337 A18 2.44917 0.00000 -0.00009 0.00005 -0.00004 2.44913 A19 1.02980 0.00000 -0.00002 -0.00001 -0.00003 1.02978 A20 1.02226 -0.00000 -0.00002 -0.00001 -0.00003 1.02223 A21 1.06337 -0.00000 -0.00003 0.00000 -0.00002 1.06335 A22 1.02228 -0.00001 -0.00001 -0.00003 -0.00004 1.02225 A23 1.02981 -0.00000 -0.00001 -0.00001 -0.00002 1.02979 A24 2.13219 -0.00001 -0.00021 0.00001 -0.00020 2.13199 A25 1.81044 0.00001 -0.00001 0.00001 -0.00000 1.81043 A26 1.81045 -0.00001 0.00001 -0.00001 -0.00001 1.81044 A27 2.13179 0.00001 0.00018 -0.00001 0.00017 2.13197 A28 2.21168 -0.00000 -0.00013 -0.00003 -0.00016 2.21152 A29 1.89622 0.00000 0.00003 -0.00000 0.00003 1.89625 A30 2.20742 -0.00000 -0.00003 -0.00003 -0.00006 2.20736 A31 2.17922 0.00000 0.00001 0.00003 0.00004 2.17926 A32 2.15375 -0.00000 0.00020 -0.00009 0.00011 2.15386 A33 1.86939 0.00000 -0.00001 0.00001 0.00000 1.86939 A34 2.18369 0.00000 -0.00007 0.00003 -0.00003 2.18366 A35 2.22260 -0.00000 0.00004 -0.00003 0.00001 2.22261 A36 2.07089 -0.00000 -0.00008 -0.00000 -0.00008 2.07082 A37 1.88883 -0.00001 -0.00002 -0.00001 -0.00003 1.88879 A38 2.19662 0.00001 0.00001 0.00004 0.00005 2.19668 A39 2.19686 -0.00000 0.00001 -0.00003 -0.00002 2.19683 A40 2.15389 0.00000 -0.00001 0.00007 0.00006 2.15395 A41 1.86939 -0.00000 0.00002 -0.00001 0.00001 1.86941 A42 2.22264 0.00000 0.00004 0.00001 0.00005 2.22269 A43 2.18364 -0.00000 -0.00005 -0.00002 -0.00007 2.18357 A44 2.21128 0.00000 0.00008 0.00004 0.00011 2.21139 A45 1.89626 0.00000 -0.00002 0.00001 -0.00001 1.89625 A46 2.17956 -0.00001 -0.00001 -0.00003 -0.00004 2.17952 A47 2.20705 0.00000 0.00002 0.00002 0.00004 2.20709 A48 1.95074 -0.00001 -0.00004 -0.00002 -0.00005 1.95068 A49 1.94052 0.00000 -0.00001 0.00001 -0.00000 1.94052 A50 1.90470 0.00000 0.00003 0.00002 0.00004 1.90475 A51 1.88954 0.00000 0.00003 0.00000 0.00003 1.88957 A52 1.89174 0.00000 0.00002 -0.00001 0.00001 1.89175 A53 1.88484 -0.00000 -0.00002 -0.00001 -0.00003 1.88481 A54 1.93562 0.00001 0.00006 0.00001 0.00007 1.93569 A55 1.92765 0.00000 -0.00005 0.00002 -0.00003 1.92762 A56 1.94394 -0.00001 -0.00000 -0.00002 -0.00002 1.94392 A57 1.87863 -0.00000 -0.00004 -0.00002 -0.00006 1.87856 A58 1.88859 -0.00000 0.00001 0.00001 0.00002 1.88861 A59 1.88731 0.00000 0.00002 0.00000 0.00002 1.88733 A60 1.94064 -0.00000 -0.00004 -0.00000 -0.00004 1.94060 A61 1.94051 0.00000 -0.00000 0.00003 0.00002 1.94053 A62 1.91932 0.00000 0.00004 -0.00000 0.00004 1.91936 A63 1.88151 0.00000 0.00001 -0.00001 -0.00000 1.88151 A64 1.89011 0.00000 0.00000 -0.00001 -0.00001 1.89010 A65 1.89009 -0.00000 0.00000 -0.00001 -0.00001 1.89009 A66 1.93575 -0.00000 0.00002 -0.00000 0.00001 1.93577 A67 1.94387 0.00001 0.00005 0.00001 0.00006 1.94393 A68 1.92760 -0.00000 -0.00004 -0.00001 -0.00005 1.92755 A69 1.88868 -0.00000 0.00002 -0.00001 0.00002 1.88869 A70 1.87847 0.00000 -0.00003 0.00001 -0.00002 1.87845 A71 1.88737 -0.00000 -0.00002 -0.00000 -0.00002 1.88735 A72 1.94059 -0.00000 0.00003 -0.00001 0.00002 1.94061 A73 1.95050 0.00000 0.00004 0.00001 0.00005 1.95055 A74 1.90485 -0.00000 -0.00002 -0.00000 -0.00002 1.90483 A75 1.88956 -0.00000 0.00000 0.00000 0.00001 1.88957 A76 1.88483 -0.00000 -0.00003 0.00000 -0.00002 1.88480 A77 1.89176 -0.00000 -0.00002 -0.00000 -0.00003 1.89173 A78 1.76607 0.00000 -0.00005 0.00001 -0.00004 1.76603 D1 -0.07458 -0.00000 -0.00034 -0.00002 -0.00035 -0.07494 D2 1.87021 -0.00000 -0.00024 -0.00001 -0.00025 1.86996 D3 -1.59080 -0.00001 -0.00042 0.00001 -0.00041 -1.59121 D4 -1.91872 0.00000 -0.00051 0.00009 -0.00042 -1.91914 D5 -2.72582 0.00000 -0.00039 0.00009 -0.00030 -2.72612 D6 -2.57190 -0.00000 -0.00036 0.00003 -0.00034 -2.57223 D7 -1.96088 -0.00000 -0.00035 0.00002 -0.00034 -1.96122 D8 0.07510 0.00001 -0.00021 0.00008 -0.00013 0.07497 D9 -1.86977 0.00000 -0.00024 0.00006 -0.00018 -1.86996 D10 1.96188 -0.00001 -0.00019 -0.00004 -0.00023 1.96164 D11 2.57289 -0.00001 -0.00022 -0.00005 -0.00028 2.57262 D12 2.72641 -0.00000 -0.00025 -0.00004 -0.00029 2.72612 D13 1.91936 -0.00000 -0.00031 -0.00004 -0.00035 1.91901 D14 1.59174 -0.00000 -0.00025 -0.00002 -0.00027 1.59147 D15 1.41086 0.00001 0.00014 0.00003 0.00018 1.41104 D16 -0.35766 0.00000 0.00011 0.00003 0.00014 -0.35753 D17 -2.22241 -0.00000 -0.00010 0.00002 -0.00009 -2.22249 D18 -2.77707 0.00000 -0.00001 0.00005 0.00004 -2.77703 D19 2.75285 0.00000 0.00002 0.00003 0.00005 2.75291 D20 2.71416 -0.00000 0.00012 -0.00005 0.00007 2.71423 D21 0.79020 -0.00000 -0.00002 0.00004 0.00002 0.79022 D22 -1.07040 -0.00000 -0.00014 0.00004 -0.00010 -1.07050 D23 -2.80023 0.00000 -0.00005 0.00004 -0.00001 -2.80024 D24 2.76319 0.00000 -0.00006 0.00004 -0.00002 2.76318 D25 -1.86813 -0.00001 0.00005 -0.00009 -0.00004 -1.86816 D26 1.86855 0.00000 0.00004 0.00004 0.00008 1.86862 D27 0.00029 0.00000 -0.00003 -0.00002 -0.00005 0.00025 D28 2.79797 0.00001 -0.00001 0.00005 0.00004 2.79800 D29 -2.79820 0.00000 -0.00001 0.00002 0.00002 -2.79818 D30 -0.78964 -0.00000 0.00014 -0.00009 0.00004 -0.78960 D31 -2.71370 0.00000 0.00021 -0.00000 0.00020 -2.71349 D32 1.07118 -0.00000 0.00010 -0.00009 0.00001 1.07119 D33 -2.76315 0.00001 0.00007 0.00000 0.00007 -2.76308 D34 2.80023 0.00001 0.00009 0.00002 0.00010 2.80034 D35 0.35752 0.00000 0.00013 -0.00003 0.00011 0.35762 D36 -1.41121 0.00000 0.00014 0.00000 0.00014 -1.41107 D37 2.22314 -0.00000 0.00004 -0.00009 -0.00005 2.22310 D38 -2.75328 0.00001 0.00002 0.00003 0.00005 -2.75322 D39 2.77668 0.00000 0.00001 0.00002 0.00003 2.77670 D40 0.73303 -0.00000 0.00060 -0.00004 0.00056 0.73359 D41 -1.44969 -0.00001 -0.00038 0.00004 -0.00034 -1.45003 D42 -0.73402 -0.00001 0.00047 -0.00009 0.00038 -0.73364 D43 1.45038 -0.00000 -0.00033 0.00003 -0.00031 1.45007 D44 0.05508 -0.00000 0.00007 -0.00002 0.00005 0.05513 D45 3.07327 0.00000 -0.00021 0.00008 -0.00013 3.07314 D46 -3.06017 -0.00000 -0.00009 -0.00008 -0.00017 -3.06034 D47 -0.04197 -0.00000 -0.00037 0.00002 -0.00036 -0.04233 D48 -0.00007 0.00000 -0.00007 0.00003 -0.00004 -0.00011 D49 -3.11620 0.00000 0.00011 0.00001 0.00012 -3.11608 D50 3.11571 0.00000 0.00009 0.00009 0.00017 3.11588 D51 -0.00043 0.00001 0.00026 0.00007 0.00034 -0.00009 D52 1.24967 -0.00000 -0.00007 0.00001 -0.00006 1.24960 D53 -0.86407 -0.00000 -0.00007 0.00001 -0.00006 -0.86414 D54 -2.94135 -0.00000 -0.00006 0.00000 -0.00005 -2.94140 D55 -0.27085 0.00000 0.00000 0.00010 0.00011 -0.27074 D56 -2.38459 0.00000 0.00000 0.00010 0.00011 -2.38448 D57 1.82133 0.00000 0.00002 0.00010 0.00011 1.82144 D58 2.90117 -0.00000 -0.00018 0.00003 -0.00015 2.90102 D59 0.78743 -0.00000 -0.00018 0.00003 -0.00015 0.78728 D60 -1.28984 -0.00000 -0.00017 0.00002 -0.00014 -1.28998 D61 -0.08903 0.00000 -0.00004 0.00000 -0.00004 -0.08907 D62 3.09554 0.00000 0.00011 -0.00005 0.00006 3.09560 D63 -3.10364 -0.00000 0.00026 -0.00010 0.00016 -3.10348 D64 0.08094 -0.00000 0.00041 -0.00016 0.00025 0.08119 D65 -0.94614 -0.00000 0.00135 -0.00000 0.00134 -0.94479 D66 -3.02734 -0.00000 0.00139 0.00000 0.00140 -3.02594 D67 1.15835 -0.00000 0.00141 0.00000 0.00141 1.15976 D68 0.76753 0.00000 0.00145 0.00002 0.00147 0.76899 D69 -1.31368 0.00000 0.00149 0.00003 0.00152 -1.31215 D70 2.87201 0.00000 0.00151 0.00003 0.00153 2.87355 D71 -2.52259 0.00001 0.00110 0.00014 0.00124 -2.52135 D72 1.67939 0.00001 0.00115 0.00015 0.00130 1.68069 D73 -0.41810 0.00001 0.00116 0.00015 0.00131 -0.41679 D74 0.08899 -0.00000 -0.00000 0.00001 0.00001 0.08901 D75 3.10349 -0.00000 0.00003 -0.00012 -0.00009 3.10340 D76 -3.09559 0.00000 -0.00015 0.00007 -0.00008 -3.09567 D77 -0.08109 -0.00000 -0.00011 -0.00007 -0.00018 -0.08128 D78 1.04809 0.00000 0.00032 -0.00001 0.00031 1.04840 D79 -1.04852 -0.00000 0.00034 -0.00002 0.00033 -1.04819 D80 3.14143 -0.00000 0.00032 -0.00002 0.00030 -3.14146 D81 2.59362 0.00000 0.00021 0.00005 0.00026 2.59388 D82 0.49701 0.00000 0.00023 0.00004 0.00028 0.49728 D83 -1.59623 -0.00000 0.00021 0.00004 0.00025 -1.59598 D84 -0.49758 0.00000 0.00038 -0.00001 0.00037 -0.49721 D85 -2.59419 0.00000 0.00040 -0.00002 0.00039 -2.59381 D86 1.59576 -0.00000 0.00038 -0.00002 0.00036 1.59611 D87 -0.05497 -0.00000 0.00004 -0.00003 0.00002 -0.05496 D88 3.06065 -0.00000 -0.00014 -0.00001 -0.00015 3.06050 D89 -3.07307 0.00000 0.00000 0.00011 0.00011 -3.07296 D90 0.04256 0.00000 -0.00018 0.00012 -0.00006 0.04250 D91 0.94204 0.00000 -0.00006 0.00023 0.00017 0.94221 D92 -1.16260 0.00000 -0.00014 0.00023 0.00009 -1.16250 D93 3.02310 0.00000 -0.00012 0.00023 0.00012 3.02321 D94 2.51858 0.00000 0.00002 0.00025 0.00027 2.51885 D95 0.41394 0.00000 -0.00006 0.00026 0.00020 0.41414 D96 -1.68355 0.00000 -0.00004 0.00026 0.00022 -1.68333 D97 -0.77165 0.00000 0.00006 0.00009 0.00016 -0.77150 D98 -2.87629 -0.00000 -0.00001 0.00009 0.00008 -2.87621 D99 1.30940 -0.00000 0.00001 0.00010 0.00011 1.30951 D100 0.86434 0.00000 -0.00011 0.00000 -0.00011 0.86423 D101 -1.24931 -0.00000 -0.00015 -0.00001 -0.00016 -1.24947 D102 2.94173 -0.00000 -0.00013 -0.00001 -0.00014 2.94159 D103 -0.78720 0.00000 -0.00018 -0.00002 -0.00020 -0.78740 D104 -2.90084 -0.00000 -0.00022 -0.00003 -0.00025 -2.90109 D105 1.29019 -0.00000 -0.00020 -0.00002 -0.00023 1.28997 D106 2.38438 0.00000 0.00003 -0.00004 -0.00000 2.38438 D107 0.27074 0.00000 -0.00001 -0.00004 -0.00006 0.27068 D108 -1.82141 0.00000 0.00001 -0.00004 -0.00004 -1.82144 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002572 0.001800 NO RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-4.861854D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.153097 -2.264327 10.883253 2 16 0 1.237140 0.003843 11.273870 3 16 0 3.014084 1.091817 11.127991 4 16 0 4.816566 -1.317211 10.198402 5 16 0 3.300597 -2.753770 10.209674 6 8 0 0.953345 -2.998743 12.398944 7 6 0 0.649593 -2.653541 8.525716 8 6 0 0.354266 -3.804324 9.362585 9 6 0 -0.712805 -3.417871 10.254937 10 6 0 -0.984601 -2.014538 10.052465 11 6 0 -0.157315 -1.574767 8.941586 12 6 0 1.619498 -2.607936 7.382196 13 6 0 0.943244 -5.174467 9.186372 14 6 0 -1.382183 -4.306856 11.261814 15 6 0 -2.041093 -1.184983 10.723965 16 6 0 -0.169126 -0.216790 8.304255 17 1 0 2.302798 -3.467320 7.393356 18 1 0 2.223182 -1.686332 7.408553 19 1 0 1.058806 -2.621177 6.431447 20 1 0 2.025583 -5.114977 8.992613 21 1 0 0.477594 -5.686507 8.327285 22 1 0 0.787920 -5.795240 10.079854 23 1 0 -1.715902 -3.733505 12.138367 24 1 0 -0.698983 -5.092591 11.614365 25 1 0 -2.262722 -4.791388 10.809654 26 1 0 -1.680348 -0.160423 10.904791 27 1 0 -2.338764 -1.619590 11.688470 28 1 0 -2.939052 -1.115423 10.086878 29 1 0 0.855053 0.142841 8.113997 30 1 0 -0.682538 0.523145 8.932342 31 1 0 -0.695077 -0.276196 7.335584 32 16 0 3.902551 0.344688 9.453167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.303093 0.000000 3 S 3.845370 2.088660 0.000000 4 S 3.845394 3.964102 3.149047 0.000000 5 S 2.303263 3.604830 3.964081 2.088538 0.000000 6 O 1.696050 3.218983 4.753382 4.753358 3.219084 7 C 2.441923 3.867719 5.137155 4.684796 3.142225 8 C 2.306979 4.351392 5.844954 5.176528 3.240693 9 C 2.281892 4.068001 5.915168 5.915227 4.068227 10 C 2.307023 3.240652 5.176454 5.844750 4.351333 11 C 2.441873 3.142620 4.684955 5.136673 3.867202 12 C 3.548662 4.702415 5.446469 4.451767 3.292718 13 C 3.375257 5.590968 6.879286 5.559249 3.530444 14 C 3.277632 5.044117 6.963529 6.963714 5.044552 15 C 3.375383 3.530229 5.558945 6.879040 5.590997 16 C 3.548508 3.293156 4.451827 5.445717 4.701687 17 H 3.866315 5.314413 5.936258 4.337082 3.071873 18 H 3.681400 4.332395 4.709337 3.826898 3.185361 19 H 4.467081 5.511042 6.298171 5.478233 4.395248 20 H 3.530150 5.659337 6.637866 4.864826 2.946556 21 H 4.324418 6.452856 7.760374 6.435721 4.484828 22 H 3.639526 5.937746 7.313409 6.024681 3.947269 23 H 3.459039 4.841031 6.832083 7.230151 5.463057 24 H 3.458873 5.462431 7.229822 6.832256 4.841475 25 H 4.249620 5.954727 7.909370 7.909479 5.955030 26 H 3.529205 2.945325 4.863704 6.636794 5.658485 27 H 3.641037 3.948989 6.026511 7.315086 5.939326 28 H 4.324336 4.483557 6.433946 7.759044 6.452324 29 H 3.681314 3.185923 3.827026 4.708512 4.331617 30 H 3.865955 3.072066 4.336966 5.935483 5.313672 31 H 4.467031 4.395677 5.478292 6.297432 5.510370 32 S 4.051124 3.245852 2.037796 2.037819 3.245781 6 7 8 9 10 6 O 0.000000 7 C 3.900426 0.000000 8 C 3.198020 1.453228 0.000000 9 C 2.747451 2.330351 1.443703 0.000000 10 C 3.198477 2.325915 2.339195 1.443680 0.000000 11 C 3.900589 1.409895 2.325915 2.330342 1.453222 12 C 5.075850 1.500144 2.637063 3.787912 3.776744 13 C 3.880013 2.622550 1.501745 2.640068 3.801560 14 C 2.908422 3.787849 2.621996 1.500720 2.622082 15 C 3.880971 3.772103 3.801585 2.640100 1.501749 16 C 5.075990 2.580136 3.776824 3.787832 2.636880 17 H 5.205429 2.162767 2.790737 4.157518 4.470842 18 H 5.314030 2.158641 3.434674 4.440738 4.169876 19 H 5.980359 2.134119 3.238485 4.288636 4.201820 20 H 4.151052 2.858323 2.155921 3.460116 4.449407 21 H 4.901920 3.044313 2.151666 3.206181 4.312495 22 H 3.636748 3.507813 2.160157 2.816862 4.175678 23 H 2.780765 4.451196 3.463463 2.157113 2.800114 24 H 2.780279 4.160214 2.799907 2.157064 3.463455 25 H 4.010300 4.274149 3.149116 2.143946 3.149258 26 H 4.150288 4.159840 4.449277 3.459685 2.155984 27 H 3.639343 4.472398 4.175549 2.816483 2.160151 28 H 4.903397 4.204927 4.312856 3.207131 2.151621 29 H 5.314130 2.833987 4.170117 4.440774 3.434570 30 H 5.205491 3.468610 4.470689 4.157136 2.790297 31 H 5.980566 2.979316 4.202088 4.288713 3.238379 32 S 5.343589 4.520097 5.460113 6.008427 5.459795 11 12 13 14 15 11 C 0.000000 12 C 2.579961 0.000000 13 C 3.772134 3.209276 0.000000 14 C 3.787884 5.191132 3.235401 0.000000 15 C 2.622485 5.156758 5.214063 3.235666 0.000000 16 C 1.500144 3.125211 5.156943 5.191079 3.208841 17 H 3.468563 1.097982 2.824472 5.408223 5.930549 18 H 2.833621 1.102036 4.118977 5.891810 5.424699 19 H 2.979047 1.103845 3.757959 5.668543 5.486141 20 H 4.159416 3.007259 1.101154 4.173153 5.914414 21 H 4.205577 3.416832 1.103198 3.738137 5.687845 22 H 4.472305 4.257675 1.098998 2.884729 5.447262 23 H 4.160379 5.917176 4.226311 1.099293 2.932789 24 H 4.451095 5.427719 2.932365 1.099289 4.226520 25 H 4.274233 5.620193 3.613864 1.102075 3.614225 26 H 2.859051 5.411837 5.914123 4.172442 1.101163 27 H 3.508005 5.932003 5.446946 2.884178 1.098981 28 H 3.043148 5.506658 5.688495 3.740262 1.103200 29 H 2.158696 2.947318 5.425084 5.891840 4.118582 30 H 2.162679 4.184016 5.930471 5.407851 2.823701 31 H 2.134178 3.285794 5.486581 5.668652 3.757496 32 S 4.519794 4.268400 6.268154 7.268870 6.267514 16 17 18 19 20 16 C 0.000000 17 H 4.184028 0.000000 18 H 2.947028 1.782832 0.000000 19 H 3.285772 1.785705 1.784501 0.000000 20 H 5.411360 2.312843 3.782050 3.703143 0.000000 21 H 5.507865 3.021322 4.460107 3.650788 1.779208 22 H 5.931930 3.864109 5.106756 4.843442 1.782319 23 H 5.427727 6.223820 6.486791 6.442454 5.079660 24 H 5.917011 5.428546 6.150652 6.005027 3.781184 25 H 5.620242 5.853907 6.429013 5.908558 4.668609 26 H 3.008282 6.255494 5.457988 5.793883 6.475953 27 H 4.257709 6.588338 6.255677 6.339001 6.207488 28 H 3.414349 6.345350 5.843632 5.622485 6.468497 29 H 1.102032 3.955825 2.390670 3.242265 5.457725 30 H 1.097994 5.215795 3.955620 4.378757 6.255076 31 H 1.103846 4.378798 3.241920 3.064720 5.793233 32 S 4.267764 4.618813 3.335531 5.100395 5.791637 21 22 23 24 25 21 H 0.000000 22 H 1.783150 0.000000 23 H 4.811443 3.841529 0.000000 24 H 3.541464 2.249293 1.776462 0.000000 25 H 3.804303 3.293439 1.784267 1.784254 0.000000 26 H 6.468219 6.206773 3.780198 5.078667 4.668410 27 H 5.980739 5.458924 2.249223 3.841369 3.292173 28 H 5.971971 5.982562 3.543877 4.813418 3.806908 29 H 5.845448 6.255390 6.150726 6.486706 6.429130 30 H 6.346005 6.587945 5.428215 6.223344 5.853678 31 H 5.624064 6.339570 6.005148 6.442488 5.908776 32 S 7.026610 6.913203 7.443721 7.443715 8.138178 26 27 28 29 30 26 H 0.000000 27 H 1.782367 0.000000 28 H 1.779142 1.783151 0.000000 29 H 3.782692 5.107199 4.457659 0.000000 30 H 2.313751 3.864018 3.018231 1.782836 0.000000 31 H 3.704511 4.842935 3.648197 1.784494 1.785703 32 S 5.790606 6.914404 7.024319 3.334871 4.618024 31 32 31 H 0.000000 32 S 5.099788 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.482166 -0.000075 -0.583949 2 16 0 0.945968 -1.802398 -0.456271 3 16 0 3.021483 -1.574476 -0.403446 4 16 0 3.021391 1.574570 -0.403295 5 16 0 0.945990 1.802431 -0.456035 6 8 0 -1.104549 0.000050 -2.161676 7 6 0 -1.086499 0.705286 1.674421 8 6 0 -2.026777 1.169575 0.668348 9 6 0 -2.657677 -0.000253 0.104660 10 6 0 -2.026471 -1.169619 0.668905 11 6 0 -1.086252 -0.704608 1.674692 12 6 0 -0.269464 1.563104 2.594766 13 6 0 -2.379720 2.606883 0.413757 14 6 0 -3.741073 -0.000531 -0.933808 15 6 0 -2.379007 -2.607179 0.415154 16 6 0 -0.268983 -1.562106 2.595127 17 1 0 -0.241988 2.608372 2.259765 18 1 0 0.767143 1.195864 2.665923 19 1 0 -0.712024 1.532896 3.605559 20 1 0 -1.477468 3.238116 0.408750 21 1 0 -3.048152 2.985603 1.205474 22 1 0 -2.889752 2.729148 -0.552014 23 1 0 -3.673901 -0.888886 -1.577826 24 1 0 -3.673939 0.887576 -1.578163 25 1 0 -4.729563 -0.000450 -0.446514 26 1 0 -1.476356 -3.237836 0.407905 27 1 0 -2.891457 -2.729775 -0.549276 28 1 0 -3.045105 -2.986366 1.208615 29 1 0 0.767611 -1.194806 2.666089 30 1 0 -0.241500 -2.607423 2.260243 31 1 0 -0.711385 -1.531824 3.605988 32 16 0 3.303180 -0.000021 0.859229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4186736 0.2340559 0.2130897 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2291.3729533519 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39980 LenP2D= 83395. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.43D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000050 0.000001 0.000002 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20766483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1696. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1386 764. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 504. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2475 1508. Error on total polarization charges = 0.01954 SCF Done: E(RMN15L) = -2534.03398221 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39980 LenP2D= 83395. LDataN: DoStor=T MaxTD1=10 Len= 848 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000013469 -0.000046595 0.000016849 2 16 0.000001448 0.000006625 -0.000009344 3 16 -0.000003072 -0.000008723 0.000000173 4 16 0.000004061 0.000014348 0.000003764 5 16 -0.000030386 -0.000004869 0.000010106 6 8 0.000004655 0.000005621 0.000006424 7 6 -0.000006867 0.000029759 -0.000011698 8 6 -0.000011366 0.000010053 -0.000016720 9 6 0.000015857 -0.000008477 -0.000001110 10 6 0.000002399 0.000006359 0.000005620 11 6 -0.000001108 -0.000004468 0.000001069 12 6 0.000004640 -0.000000243 0.000005632 13 6 0.000001130 -0.000001590 0.000009998 14 6 -0.000004101 0.000005747 -0.000006143 15 6 -0.000004892 -0.000001614 -0.000005775 16 6 0.000004518 0.000003133 -0.000000568 17 1 0.000003502 -0.000000207 0.000002452 18 1 0.000003674 0.000000602 0.000002556 19 1 0.000004955 0.000002203 -0.000001278 20 1 0.000002311 -0.000000509 -0.000001263 21 1 0.000001592 0.000000918 -0.000006524 22 1 -0.000004420 0.000001686 -0.000006915 23 1 -0.000004039 -0.000002084 -0.000005737 24 1 -0.000004954 -0.000003856 -0.000003631 25 1 -0.000004998 -0.000000522 -0.000008202 26 1 0.000001311 0.000001661 -0.000000492 27 1 -0.000001712 0.000001041 -0.000002124 28 1 -0.000002165 -0.000000375 -0.000004560 29 1 0.000004362 0.000000835 0.000003999 30 1 0.000003685 0.000001347 0.000000825 31 1 0.000004099 0.000002373 -0.000000247 32 16 0.000002411 -0.000010180 0.000022865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046595 RMS 0.000008963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022332 RMS 0.000003413 Search for a local minimum. Step number 42 out of a maximum of 192 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 27 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -8.76D-08 DEPred=-4.86D-08 R= 1.80D+00 Trust test= 1.80D+00 RLast= 4.73D-03 DXMaxT set to 2.02D+00 ITU= 0 0 0 1 0 1 1 1 1 0 0 1 -1 0 0 0 0 1 1 1 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 --- 0.00077 0.00085 0.00155 0.00242 0.00498 Eigenvalues --- 0.00602 0.00690 0.00903 0.01775 0.01939 Eigenvalues --- 0.02118 0.02860 0.03512 0.03897 0.04134 Eigenvalues --- 0.04503 0.04655 0.04861 0.05064 0.05246 Eigenvalues --- 0.05452 0.05745 0.05760 0.05786 0.05840 Eigenvalues --- 0.05877 0.05917 0.05930 0.05948 0.06025 Eigenvalues --- 0.06075 0.06262 0.07409 0.09084 0.09295 Eigenvalues --- 0.09946 0.11729 0.13076 0.13373 0.15770 Eigenvalues --- 0.15879 0.15979 0.15989 0.16002 0.16005 Eigenvalues --- 0.16007 0.16027 0.16031 0.16047 0.16069 Eigenvalues --- 0.16096 0.16217 0.16237 0.16421 0.16809 Eigenvalues --- 0.18593 0.19623 0.20832 0.21971 0.22462 Eigenvalues --- 0.22842 0.23753 0.24266 0.31562 0.32180 Eigenvalues --- 0.32804 0.33159 0.33357 0.33642 0.34108 Eigenvalues --- 0.35417 0.36600 0.38118 0.38215 0.44388 Eigenvalues --- 0.52523 0.57443 0.57503 0.57544 0.57627 Eigenvalues --- 0.57666 0.57739 0.57797 0.57824 0.57847 Eigenvalues --- 0.57887 0.57940 0.57952 0.58062 0.58218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.66733589D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.75953 -0.93291 0.17338 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014799 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35222 0.00000 0.00014 -0.00002 0.00012 4.35234 R2 4.35254 -0.00002 -0.00021 0.00001 -0.00021 4.35233 R3 3.20507 0.00000 -0.00001 -0.00000 -0.00001 3.20505 R4 4.61457 0.00001 0.00014 0.00008 0.00022 4.61478 R5 4.35956 -0.00000 0.00003 -0.00001 0.00002 4.35958 R6 4.31215 -0.00000 -0.00000 -0.00010 -0.00010 4.31205 R7 4.35964 0.00000 0.00003 -0.00004 -0.00001 4.35963 R8 4.61447 0.00000 0.00012 0.00009 0.00021 4.61468 R9 3.94699 -0.00001 -0.00012 0.00001 -0.00011 3.94688 R10 3.85088 -0.00001 0.00004 -0.00002 0.00002 3.85090 R11 3.94676 0.00001 0.00011 0.00000 0.00011 3.94688 R12 3.85092 -0.00001 -0.00004 -0.00003 -0.00007 3.85085 R13 2.74620 0.00000 -0.00004 0.00002 -0.00002 2.74618 R14 2.66431 -0.00001 -0.00002 -0.00001 -0.00004 2.66428 R15 2.83486 -0.00000 -0.00001 -0.00000 -0.00001 2.83485 R16 2.72820 -0.00000 0.00005 -0.00002 0.00003 2.72824 R17 2.83789 0.00000 -0.00000 0.00000 0.00000 2.83789 R18 2.72816 0.00000 -0.00001 0.00002 0.00001 2.72817 R19 2.83595 -0.00000 -0.00002 0.00000 -0.00002 2.83593 R20 2.74619 0.00000 0.00002 0.00000 0.00002 2.74622 R21 2.83789 0.00000 -0.00001 0.00000 -0.00001 2.83789 R22 2.83486 0.00000 -0.00002 0.00000 -0.00001 2.83485 R23 2.07489 0.00000 0.00001 -0.00000 0.00001 2.07489 R24 2.08255 -0.00000 0.00001 -0.00001 0.00001 2.08255 R25 2.08596 0.00000 0.00001 -0.00000 0.00001 2.08598 R26 2.08088 0.00000 0.00002 -0.00000 0.00002 2.08090 R27 2.08474 0.00000 0.00001 0.00000 0.00001 2.08475 R28 2.07680 -0.00000 -0.00000 -0.00001 -0.00001 2.07680 R29 2.07736 -0.00000 0.00000 -0.00000 0.00000 2.07736 R30 2.07735 0.00000 0.00001 -0.00000 0.00001 2.07736 R31 2.08262 0.00000 0.00001 0.00000 0.00001 2.08263 R32 2.08090 0.00000 -0.00001 0.00000 -0.00001 2.08089 R33 2.07677 0.00000 0.00001 -0.00000 0.00001 2.07678 R34 2.08475 0.00000 0.00002 -0.00000 0.00002 2.08476 R35 2.08254 0.00000 -0.00001 0.00000 -0.00001 2.08253 R36 2.07491 -0.00000 0.00001 -0.00001 0.00001 2.07491 R37 2.08597 0.00000 0.00001 -0.00000 0.00001 2.08597 A1 1.79759 0.00000 0.00000 -0.00000 0.00000 1.79759 A2 1.85373 0.00000 0.00001 -0.00000 0.00001 1.85375 A3 1.90524 -0.00001 -0.00010 -0.00008 -0.00018 1.90505 A4 2.46842 -0.00001 -0.00013 -0.00007 -0.00019 2.46823 A5 2.18266 -0.00000 -0.00009 -0.00000 -0.00009 2.18257 A6 1.55905 -0.00001 -0.00009 -0.00003 -0.00012 1.55893 A7 1.44682 -0.00001 -0.00010 -0.00005 -0.00015 1.44666 A8 1.85370 -0.00000 0.00004 -0.00002 0.00002 1.85371 A9 1.44651 0.00000 0.00002 -0.00001 0.00001 1.44653 A10 1.55903 -0.00000 0.00002 -0.00003 -0.00001 1.55902 A11 2.18273 -0.00000 0.00004 -0.00003 0.00000 2.18274 A12 2.46808 0.00000 -0.00000 -0.00001 -0.00001 2.46807 A13 1.90479 0.00000 -0.00001 -0.00001 -0.00002 1.90477 A14 2.44882 0.00001 0.00005 0.00010 0.00015 2.44897 A15 1.83302 0.00001 0.00008 0.00010 0.00018 1.83320 A16 1.50161 0.00001 0.00004 0.00008 0.00012 1.50173 A17 1.83337 0.00000 0.00001 0.00006 0.00007 1.83344 A18 2.44913 0.00000 0.00001 0.00006 0.00007 2.44919 A19 1.02978 0.00000 -0.00001 0.00000 -0.00001 1.02976 A20 1.02223 -0.00000 -0.00002 -0.00001 -0.00003 1.02220 A21 1.06335 -0.00000 -0.00001 0.00001 -0.00000 1.06335 A22 1.02225 -0.00000 -0.00003 -0.00001 -0.00004 1.02221 A23 1.02979 -0.00000 -0.00001 0.00000 -0.00001 1.02977 A24 2.13199 -0.00000 -0.00009 0.00004 -0.00005 2.13194 A25 1.81043 -0.00000 0.00000 0.00000 0.00001 1.81044 A26 1.81044 -0.00000 -0.00001 -0.00000 -0.00001 1.81042 A27 2.13197 -0.00000 0.00007 -0.00004 0.00004 2.13201 A28 2.21152 0.00000 -0.00008 0.00002 -0.00006 2.21146 A29 1.89625 -0.00000 0.00001 -0.00000 0.00001 1.89625 A30 2.20736 -0.00000 -0.00003 -0.00002 -0.00005 2.20731 A31 2.17926 0.00000 0.00002 0.00002 0.00005 2.17931 A32 2.15386 -0.00000 -0.00001 -0.00005 -0.00005 2.15380 A33 1.86939 0.00000 0.00000 0.00000 0.00001 1.86940 A34 2.18366 0.00000 0.00002 -0.00000 0.00001 2.18367 A35 2.22261 -0.00000 -0.00003 0.00001 -0.00002 2.22260 A36 2.07082 -0.00000 -0.00003 0.00000 -0.00003 2.07078 A37 1.88879 -0.00000 -0.00002 0.00000 -0.00002 1.88877 A38 2.19668 0.00001 0.00004 0.00001 0.00006 2.19673 A39 2.19683 -0.00000 -0.00002 -0.00001 -0.00003 2.19680 A40 2.15395 0.00000 0.00006 0.00003 0.00009 2.15404 A41 1.86941 -0.00000 0.00000 -0.00001 -0.00000 1.86940 A42 2.22269 0.00000 0.00003 -0.00001 0.00001 2.22270 A43 2.18357 -0.00000 -0.00004 0.00001 -0.00003 2.18354 A44 2.21139 0.00000 0.00006 0.00002 0.00008 2.21147 A45 1.89625 0.00000 0.00000 0.00000 0.00001 1.89626 A46 2.17952 -0.00001 -0.00003 -0.00001 -0.00004 2.17948 A47 2.20709 0.00000 0.00003 0.00000 0.00003 2.20713 A48 1.95068 -0.00000 -0.00003 -0.00001 -0.00003 1.95065 A49 1.94052 0.00000 0.00000 0.00001 0.00001 1.94053 A50 1.90475 0.00000 0.00003 0.00000 0.00003 1.90478 A51 1.88957 0.00000 0.00001 -0.00000 0.00001 1.88958 A52 1.89175 -0.00000 0.00000 -0.00001 -0.00000 1.89175 A53 1.88481 -0.00000 -0.00002 0.00000 -0.00001 1.88480 A54 1.93569 0.00000 0.00003 -0.00000 0.00003 1.93572 A55 1.92762 0.00000 0.00000 0.00000 0.00001 1.92762 A56 1.94392 -0.00000 -0.00002 0.00000 -0.00002 1.94390 A57 1.87856 -0.00000 -0.00003 -0.00001 -0.00004 1.87853 A58 1.88861 0.00000 0.00001 0.00001 0.00001 1.88862 A59 1.88733 0.00000 0.00001 -0.00000 0.00001 1.88733 A60 1.94060 -0.00000 -0.00002 -0.00000 -0.00002 1.94058 A61 1.94053 0.00000 0.00002 0.00001 0.00003 1.94056 A62 1.91936 -0.00000 0.00001 -0.00001 0.00001 1.91937 A63 1.88151 -0.00000 -0.00000 0.00000 -0.00000 1.88151 A64 1.89010 0.00000 -0.00001 0.00000 -0.00000 1.89010 A65 1.89009 -0.00000 -0.00001 0.00000 -0.00001 1.89008 A66 1.93577 -0.00000 0.00000 -0.00000 0.00000 1.93577 A67 1.94393 0.00000 0.00003 -0.00001 0.00003 1.94395 A68 1.92755 -0.00000 -0.00003 0.00000 -0.00002 1.92753 A69 1.88869 -0.00000 0.00000 -0.00001 -0.00001 1.88869 A70 1.87845 0.00000 -0.00000 0.00001 0.00001 1.87846 A71 1.88735 -0.00000 -0.00001 0.00000 -0.00001 1.88734 A72 1.94061 -0.00000 0.00001 -0.00001 -0.00000 1.94060 A73 1.95055 0.00000 0.00003 0.00000 0.00003 1.95058 A74 1.90483 -0.00000 -0.00001 -0.00000 -0.00002 1.90481 A75 1.88957 0.00000 0.00000 0.00000 0.00000 1.88957 A76 1.88480 0.00000 -0.00001 0.00000 -0.00001 1.88480 A77 1.89173 0.00000 -0.00002 0.00000 -0.00001 1.89172 A78 1.76603 0.00001 -0.00002 0.00001 -0.00001 1.76602 D1 -0.07494 -0.00000 -0.00017 0.00005 -0.00011 -0.07505 D2 1.86996 -0.00000 -0.00012 0.00003 -0.00009 1.86987 D3 -1.59121 -0.00000 -0.00017 0.00008 -0.00009 -1.59130 D4 -1.91914 0.00000 -0.00014 0.00015 0.00001 -1.91913 D5 -2.72612 0.00000 -0.00009 0.00013 0.00004 -2.72607 D6 -2.57223 -0.00000 -0.00013 0.00008 -0.00005 -2.57229 D7 -1.96122 -0.00000 -0.00014 0.00007 -0.00006 -1.96128 D8 0.07497 0.00001 -0.00002 0.00005 0.00003 0.07500 D9 -1.86996 0.00000 -0.00005 0.00006 0.00001 -1.86994 D10 1.96164 -0.00000 -0.00012 -0.00003 -0.00015 1.96149 D11 2.57262 -0.00000 -0.00014 -0.00003 -0.00017 2.57244 D12 2.72612 -0.00000 -0.00014 -0.00001 -0.00016 2.72596 D13 1.91901 -0.00000 -0.00017 -0.00001 -0.00018 1.91883 D14 1.59147 -0.00000 -0.00012 -0.00001 -0.00013 1.59134 D15 1.41104 0.00000 0.00009 0.00001 0.00009 1.41113 D16 -0.35753 -0.00000 0.00007 0.00001 0.00007 -0.35745 D17 -2.22249 0.00000 -0.00003 0.00003 -0.00001 -2.22250 D18 -2.77703 0.00000 0.00003 0.00004 0.00007 -2.77696 D19 2.75291 0.00000 0.00003 0.00002 0.00005 2.75296 D20 2.71423 -0.00000 0.00003 -0.00009 -0.00006 2.71417 D21 0.79022 -0.00000 0.00005 -0.00002 0.00003 0.79025 D22 -1.07050 0.00000 0.00000 0.00000 0.00001 -1.07050 D23 -2.80024 0.00000 0.00003 -0.00001 0.00002 -2.80022 D24 2.76318 0.00000 0.00003 -0.00000 0.00003 2.76320 D25 -1.86816 -0.00001 -0.00006 -0.00008 -0.00014 -1.86830 D26 1.86862 0.00000 0.00006 0.00000 0.00006 1.86868 D27 0.00025 -0.00000 -0.00002 -0.00003 -0.00005 0.00020 D28 2.79800 0.00001 0.00004 0.00003 0.00006 2.79807 D29 -2.79818 0.00000 0.00002 0.00001 0.00002 -2.79816 D30 -0.78960 -0.00000 -0.00002 -0.00011 -0.00013 -0.78973 D31 -2.71349 0.00000 0.00010 -0.00006 0.00004 -2.71345 D32 1.07119 -0.00000 -0.00003 -0.00011 -0.00014 1.07105 D33 -2.76308 0.00000 0.00003 -0.00003 0.00000 -2.76307 D34 2.80034 0.00000 0.00005 -0.00002 0.00003 2.80037 D35 0.35762 0.00000 0.00004 -0.00005 -0.00001 0.35761 D36 -1.41107 0.00000 0.00007 -0.00003 0.00003 -1.41103 D37 2.22310 -0.00001 -0.00005 -0.00011 -0.00016 2.22293 D38 -2.75322 0.00000 0.00004 0.00001 0.00005 -2.75317 D39 2.77670 0.00000 0.00002 0.00000 0.00002 2.77673 D40 0.73359 -0.00000 0.00023 -0.00011 0.00012 0.73371 D41 -1.45003 0.00000 -0.00014 0.00007 -0.00007 -1.45010 D42 -0.73364 -0.00000 0.00012 -0.00010 0.00002 -0.73362 D43 1.45007 0.00000 -0.00012 0.00007 -0.00006 1.45002 D44 0.05513 -0.00000 0.00002 -0.00002 -0.00000 0.05513 D45 3.07314 0.00000 -0.00001 0.00004 0.00003 3.07317 D46 -3.06034 -0.00000 -0.00011 -0.00001 -0.00013 -3.06046 D47 -0.04233 0.00000 -0.00015 0.00005 -0.00010 -0.04243 D48 -0.00011 0.00000 -0.00001 0.00003 0.00001 -0.00010 D49 -3.11608 0.00000 0.00005 -0.00001 0.00004 -3.11604 D50 3.11588 0.00000 0.00012 0.00002 0.00013 3.11602 D51 -0.00009 0.00000 0.00018 -0.00002 0.00017 0.00008 D52 1.24960 -0.00000 -0.00001 -0.00005 -0.00007 1.24953 D53 -0.86414 -0.00000 -0.00001 -0.00005 -0.00006 -0.86420 D54 -2.94140 -0.00000 -0.00001 -0.00006 -0.00007 -2.94147 D55 -0.27074 0.00000 0.00011 -0.00001 0.00009 -0.27065 D56 -2.38448 0.00000 0.00011 -0.00001 0.00010 -2.38438 D57 1.82144 0.00000 0.00011 -0.00002 0.00009 1.82153 D58 2.90102 0.00000 -0.00005 -0.00000 -0.00005 2.90097 D59 0.78728 0.00000 -0.00005 0.00000 -0.00005 0.78723 D60 -1.28998 0.00000 -0.00005 -0.00001 -0.00006 -1.29004 D61 -0.08907 0.00000 -0.00002 0.00001 -0.00001 -0.08908 D62 3.09560 -0.00000 -0.00001 -0.00004 -0.00005 3.09555 D63 -3.10348 -0.00000 0.00001 -0.00005 -0.00004 -3.10353 D64 0.08119 -0.00000 0.00002 -0.00010 -0.00008 0.08111 D65 -0.94479 -0.00000 0.00041 0.00001 0.00043 -0.94437 D66 -3.02594 -0.00000 0.00043 0.00002 0.00045 -3.02549 D67 1.15976 -0.00000 0.00043 0.00002 0.00045 1.16021 D68 0.76899 0.00000 0.00049 0.00002 0.00051 0.76951 D69 -1.31215 0.00000 0.00051 0.00003 0.00054 -1.31162 D70 2.87355 0.00000 0.00051 0.00002 0.00054 2.87408 D71 -2.52135 0.00000 0.00046 0.00009 0.00055 -2.52080 D72 1.68069 0.00000 0.00047 0.00010 0.00057 1.68127 D73 -0.41679 0.00000 0.00048 0.00010 0.00058 -0.41622 D74 0.08901 -0.00000 0.00001 0.00001 0.00002 0.08903 D75 3.10340 -0.00000 -0.00009 -0.00006 -0.00015 3.10325 D76 -3.09567 0.00000 0.00000 0.00006 0.00006 -3.09561 D77 -0.08128 -0.00000 -0.00010 -0.00000 -0.00011 -0.08138 D78 1.04840 -0.00000 0.00014 -0.00009 0.00005 1.04846 D79 -1.04819 -0.00000 0.00014 -0.00009 0.00005 -1.04814 D80 -3.14146 -0.00000 0.00013 -0.00009 0.00004 -3.14142 D81 2.59388 0.00000 0.00014 -0.00004 0.00011 2.59399 D82 0.49728 0.00000 0.00015 -0.00004 0.00011 0.49739 D83 -1.59598 0.00000 0.00013 -0.00004 0.00009 -1.59589 D84 -0.49721 -0.00000 0.00016 -0.00010 0.00006 -0.49715 D85 -2.59381 -0.00000 0.00016 -0.00010 0.00006 -2.59375 D86 1.59611 -0.00000 0.00015 -0.00010 0.00005 1.59616 D87 -0.05496 -0.00000 -0.00000 -0.00002 -0.00002 -0.05498 D88 3.06050 -0.00000 -0.00007 0.00001 -0.00005 3.06045 D89 -3.07296 0.00000 0.00009 0.00004 0.00014 -3.07283 D90 0.04250 0.00000 0.00003 0.00008 0.00010 0.04260 D91 0.94221 0.00000 0.00018 0.00016 0.00034 0.94255 D92 -1.16250 0.00000 0.00015 0.00018 0.00033 -1.16218 D93 3.02321 0.00000 0.00016 0.00017 0.00034 3.02355 D94 2.51885 0.00000 0.00023 0.00013 0.00036 2.51921 D95 0.41414 0.00000 0.00020 0.00015 0.00035 0.41449 D96 -1.68333 0.00000 0.00021 0.00015 0.00036 -1.68297 D97 -0.77150 -0.00000 0.00012 0.00005 0.00017 -0.77133 D98 -2.87621 0.00000 0.00009 0.00007 0.00016 -2.87605 D99 1.30951 -0.00000 0.00010 0.00007 0.00017 1.30968 D100 0.86423 -0.00000 -0.00007 0.00007 0.00000 0.86423 D101 -1.24947 -0.00000 -0.00010 0.00007 -0.00003 -1.24949 D102 2.94159 -0.00000 -0.00009 0.00007 -0.00002 2.94157 D103 -0.78740 0.00000 -0.00012 0.00006 -0.00006 -0.78745 D104 -2.90109 0.00000 -0.00015 0.00006 -0.00008 -2.90118 D105 1.28997 0.00000 -0.00014 0.00006 -0.00008 1.28989 D106 2.38438 0.00000 -0.00004 0.00002 -0.00002 2.38436 D107 0.27068 0.00000 -0.00007 0.00002 -0.00005 0.27063 D108 -1.82144 0.00000 -0.00006 0.00002 -0.00004 -1.82149 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000842 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-1.777658D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3031 -DE/DX = 0.0 ! ! R2 R(1,5) 2.3033 -DE/DX = 0.0 ! ! R3 R(1,6) 1.696 -DE/DX = 0.0 ! ! R4 R(1,7) 2.4419 -DE/DX = 0.0 ! ! R5 R(1,8) 2.307 -DE/DX = 0.0 ! ! R6 R(1,9) 2.2819 -DE/DX = 0.0 ! ! R7 R(1,10) 2.307 -DE/DX = 0.0 ! ! R8 R(1,11) 2.4419 -DE/DX = 0.0 ! ! R9 R(2,3) 2.0887 -DE/DX = 0.0 ! ! R10 R(3,32) 2.0378 -DE/DX = 0.0 ! ! R11 R(4,5) 2.0885 -DE/DX = 0.0 ! ! R12 R(4,32) 2.0378 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4532 -DE/DX = 0.0 ! ! R14 R(7,11) 1.4099 -DE/DX = 0.0 ! ! R15 R(7,12) 1.5001 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4437 -DE/DX = 0.0 ! ! R17 R(8,13) 1.5017 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4437 -DE/DX = 0.0 ! ! R19 R(9,14) 1.5007 -DE/DX = 0.0 ! ! R20 R(10,11) 1.4532 -DE/DX = 0.0 ! ! R21 R(10,15) 1.5017 -DE/DX = 0.0 ! ! R22 R(11,16) 1.5001 -DE/DX = 0.0 ! ! R23 R(12,17) 1.098 -DE/DX = 0.0 ! ! R24 R(12,18) 1.102 -DE/DX = 0.0 ! ! R25 R(12,19) 1.1038 -DE/DX = 0.0 ! ! R26 R(13,20) 1.1012 -DE/DX = 0.0 ! ! R27 R(13,21) 1.1032 -DE/DX = 0.0 ! ! R28 R(13,22) 1.099 -DE/DX = 0.0 ! ! R29 R(14,23) 1.0993 -DE/DX = 0.0 ! ! R30 R(14,24) 1.0993 -DE/DX = 0.0 ! ! R31 R(14,25) 1.1021 -DE/DX = 0.0 ! ! R32 R(15,26) 1.1012 -DE/DX = 0.0 ! ! R33 R(15,27) 1.099 -DE/DX = 0.0 ! ! R34 R(15,28) 1.1032 -DE/DX = 0.0 ! ! R35 R(16,29) 1.102 -DE/DX = 0.0 ! ! R36 R(16,30) 1.098 -DE/DX = 0.0 ! ! R37 R(16,31) 1.1038 -DE/DX = 0.0 ! ! A1 A(2,1,5) 102.9943 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.2111 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.162 -DE/DX = 0.0 ! ! A4 A(2,1,8) 141.4301 -DE/DX = 0.0 ! ! A5 A(2,1,9) 125.0573 -DE/DX = 0.0 ! ! A6 A(2,1,10) 89.3273 -DE/DX = 0.0 ! ! A7 A(2,1,11) 82.8965 -DE/DX = 0.0 ! ! A8 A(5,1,6) 106.2089 -DE/DX = 0.0 ! ! A9 A(5,1,7) 82.8792 -DE/DX = 0.0 ! ! A10 A(5,1,8) 89.3256 -DE/DX = 0.0 ! ! A11 A(5,1,9) 125.0613 -DE/DX = 0.0 ! ! A12 A(5,1,10) 141.4106 -DE/DX = 0.0 ! ! A13 A(5,1,11) 109.1364 -DE/DX = 0.0 ! ! A14 A(6,1,7) 140.3068 -DE/DX = 0.0 ! ! A15 A(6,1,8) 105.0243 -DE/DX = 0.0 ! ! A16 A(6,1,9) 86.0357 -DE/DX = 0.0 ! ! A17 A(6,1,10) 105.0446 -DE/DX = 0.0 ! ! A18 A(6,1,11) 140.3246 -DE/DX = 0.0 ! ! A19 A(7,1,9) 59.0019 -DE/DX = 0.0 ! ! A20 A(7,1,10) 58.5692 -DE/DX = 0.0 ! ! A21 A(8,1,10) 60.9254 -DE/DX = 0.0 ! ! A22 A(8,1,11) 58.5705 -DE/DX = 0.0 ! ! A23 A(9,1,11) 59.0024 -DE/DX = 0.0 ! ! A24 A(1,2,3) 122.154 -DE/DX = 0.0 ! ! A25 A(2,3,32) 103.7301 -DE/DX = 0.0 ! ! A26 A(5,4,32) 103.7305 -DE/DX = 0.0 ! ! A27 A(1,5,4) 122.1528 -DE/DX = 0.0 ! ! A28 A(1,7,12) 126.7107 -DE/DX = 0.0 ! ! A29 A(8,7,11) 108.6469 -DE/DX = 0.0 ! ! A30 A(8,7,12) 126.4724 -DE/DX = 0.0 ! ! A31 A(11,7,12) 124.8626 -DE/DX = 0.0 ! ! A32 A(1,8,13) 123.4069 -DE/DX = 0.0 ! ! A33 A(7,8,9) 107.1083 -DE/DX = 0.0 ! ! A34 A(7,8,13) 125.1144 -DE/DX = 0.0 ! ! A35 A(9,8,13) 127.3463 -DE/DX = 0.0 ! ! A36 A(1,9,14) 118.649 -DE/DX = 0.0 ! ! A37 A(8,9,10) 108.22 -DE/DX = 0.0 ! ! A38 A(8,9,14) 125.8602 -DE/DX = 0.0 ! ! A39 A(10,9,14) 125.8693 -DE/DX = 0.0 ! ! A40 A(1,10,15) 123.4123 -DE/DX = 0.0 ! ! A41 A(9,10,11) 107.1092 -DE/DX = 0.0 ! ! A42 A(9,10,15) 127.3506 -DE/DX = 0.0 ! ! A43 A(11,10,15) 125.1092 -DE/DX = 0.0 ! ! A44 A(1,11,16) 126.7033 -DE/DX = 0.0 ! ! A45 A(7,11,10) 108.6472 -DE/DX = 0.0 ! ! A46 A(7,11,16) 124.8775 -DE/DX = 0.0 ! ! A47 A(10,11,16) 126.4571 -DE/DX = 0.0 ! ! A48 A(7,12,17) 111.7659 -DE/DX = 0.0 ! ! A49 A(7,12,18) 111.1838 -DE/DX = 0.0 ! ! A50 A(7,12,19) 109.134 -DE/DX = 0.0 ! ! A51 A(17,12,18) 108.2643 -DE/DX = 0.0 ! ! A52 A(17,12,19) 108.3893 -DE/DX = 0.0 ! ! A53 A(18,12,19) 107.9916 -DE/DX = 0.0 ! ! A54 A(8,13,20) 110.9069 -DE/DX = 0.0 ! ! A55 A(8,13,21) 110.4445 -DE/DX = 0.0 ! ! A56 A(8,13,22) 111.3785 -DE/DX = 0.0 ! ! A57 A(20,13,21) 107.6337 -DE/DX = 0.0 ! ! A58 A(20,13,22) 108.2093 -DE/DX = 0.0 ! ! A59 A(21,13,22) 108.136 -DE/DX = 0.0 ! ! A60 A(9,14,23) 111.1882 -DE/DX = 0.0 ! ! A61 A(9,14,24) 111.1844 -DE/DX = 0.0 ! ! A62 A(9,14,25) 109.9712 -DE/DX = 0.0 ! ! A63 A(23,14,24) 107.8027 -DE/DX = 0.0 ! ! A64 A(23,14,25) 108.2947 -DE/DX = 0.0 ! ! A65 A(24,14,25) 108.2939 -DE/DX = 0.0 ! ! A66 A(10,15,26) 110.9112 -DE/DX = 0.0 ! ! A67 A(10,15,27) 111.3788 -DE/DX = 0.0 ! ! A68 A(10,15,28) 110.4405 -DE/DX = 0.0 ! ! A69 A(26,15,27) 108.2141 -DE/DX = 0.0 ! ! A70 A(26,15,28) 107.6271 -DE/DX = 0.0 ! ! A71 A(27,15,28) 108.1371 -DE/DX = 0.0 ! ! A72 A(11,16,29) 111.1886 -DE/DX = 0.0 ! ! A73 A(11,16,30) 111.7581 -DE/DX = 0.0 ! ! A74 A(11,16,31) 109.1386 -DE/DX = 0.0 ! ! A75 A(29,16,30) 108.2642 -DE/DX = 0.0 ! ! A76 A(29,16,31) 107.9913 -DE/DX = 0.0 ! ! A77 A(30,16,31) 108.3882 -DE/DX = 0.0 ! ! A78 A(3,32,4) 101.1859 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -4.2936 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 107.1405 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -91.1697 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -109.9584 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) -156.1949 -DE/DX = 0.0 ! ! D6 D(10,1,2,3) -147.3781 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -112.3696 -DE/DX = 0.0 ! ! D8 D(2,1,5,4) 4.2952 -DE/DX = 0.0 ! ! D9 D(6,1,5,4) -107.1405 -DE/DX = 0.0 ! ! D10 D(7,1,5,4) 112.394 -DE/DX = 0.0 ! ! D11 D(8,1,5,4) 147.4 -DE/DX = 0.0 ! ! D12 D(9,1,5,4) 156.195 -DE/DX = 0.0 ! ! D13 D(10,1,5,4) 109.9513 -DE/DX = 0.0 ! ! D14 D(11,1,5,4) 91.1847 -DE/DX = 0.0 ! ! D15 D(2,1,7,12) 80.8467 -DE/DX = 0.0 ! ! D16 D(5,1,7,12) -20.4847 -DE/DX = 0.0 ! ! D17 D(6,1,7,12) -127.3396 -DE/DX = 0.0 ! ! D18 D(9,1,7,12) -159.1123 -DE/DX = 0.0 ! ! D19 D(10,1,7,12) 157.73 -DE/DX = 0.0 ! ! D20 D(2,1,8,13) 155.5139 -DE/DX = 0.0 ! ! D21 D(5,1,8,13) 45.2763 -DE/DX = 0.0 ! ! D22 D(6,1,8,13) -61.3352 -DE/DX = 0.0 ! ! D23 D(10,1,8,13) -160.4419 -DE/DX = 0.0 ! ! D24 D(11,1,8,13) 158.3183 -DE/DX = 0.0 ! ! D25 D(2,1,9,14) -107.038 -DE/DX = 0.0 ! ! D26 D(5,1,9,14) 107.0642 -DE/DX = 0.0 ! ! D27 D(6,1,9,14) 0.0142 -DE/DX = 0.0 ! ! D28 D(7,1,9,14) 160.3138 -DE/DX = 0.0 ! ! D29 D(11,1,9,14) -160.3239 -DE/DX = 0.0 ! ! D30 D(2,1,10,15) -45.2407 -DE/DX = 0.0 ! ! D31 D(5,1,10,15) -155.4718 -DE/DX = 0.0 ! ! D32 D(6,1,10,15) 61.3749 -DE/DX = 0.0 ! ! D33 D(7,1,10,15) -158.3127 -DE/DX = 0.0 ! ! D34 D(8,1,10,15) 160.4474 -DE/DX = 0.0 ! ! D35 D(2,1,11,16) 20.4903 -DE/DX = 0.0 ! ! D36 D(5,1,11,16) -80.8482 -DE/DX = 0.0 ! ! D37 D(6,1,11,16) 127.374 -DE/DX = 0.0 ! ! D38 D(8,1,11,16) -157.7482 -DE/DX = 0.0 ! ! D39 D(9,1,11,16) 159.0934 -DE/DX = 0.0 ! ! D40 D(1,2,3,32) 42.0317 -DE/DX = 0.0 ! ! D41 D(2,3,32,4) -83.0808 -DE/DX = 0.0 ! ! D42 D(32,4,5,1) -42.0343 -DE/DX = 0.0 ! ! D43 D(5,4,32,3) 83.0831 -DE/DX = 0.0 ! ! D44 D(11,7,8,9) 3.1588 -DE/DX = 0.0 ! ! D45 D(11,7,8,13) 176.078 -DE/DX = 0.0 ! ! D46 D(12,7,8,9) -175.3445 -DE/DX = 0.0 ! ! D47 D(12,7,8,13) -2.4253 -DE/DX = 0.0 ! ! D48 D(8,7,11,10) -0.0062 -DE/DX = 0.0 ! ! D49 D(8,7,11,16) -178.5382 -DE/DX = 0.0 ! ! D50 D(12,7,11,10) 178.527 -DE/DX = 0.0 ! ! D51 D(12,7,11,16) -0.0051 -DE/DX = 0.0 ! ! D52 D(1,7,12,17) 71.5969 -DE/DX = 0.0 ! ! D53 D(1,7,12,18) -49.5114 -DE/DX = 0.0 ! ! D54 D(1,7,12,19) -168.5299 -DE/DX = 0.0 ! ! D55 D(8,7,12,17) -15.5123 -DE/DX = 0.0 ! ! D56 D(8,7,12,18) -136.6205 -DE/DX = 0.0 ! ! D57 D(8,7,12,19) 104.3609 -DE/DX = 0.0 ! ! D58 D(11,7,12,17) 166.2161 -DE/DX = 0.0 ! ! D59 D(11,7,12,18) 45.1079 -DE/DX = 0.0 ! ! D60 D(11,7,12,19) -73.9107 -DE/DX = 0.0 ! ! D61 D(7,8,9,10) -5.1034 -DE/DX = 0.0 ! ! D62 D(7,8,9,14) 177.3648 -DE/DX = 0.0 ! ! D63 D(13,8,9,10) -177.8164 -DE/DX = 0.0 ! ! D64 D(13,8,9,14) 4.6518 -DE/DX = 0.0 ! ! D65 D(1,8,13,20) -54.1328 -DE/DX = 0.0 ! ! D66 D(1,8,13,21) -173.3737 -DE/DX = 0.0 ! ! D67 D(1,8,13,22) 66.4492 -DE/DX = 0.0 ! ! D68 D(7,8,13,20) 44.0601 -DE/DX = 0.0 ! ! D69 D(7,8,13,21) -75.1808 -DE/DX = 0.0 ! ! D70 D(7,8,13,22) 164.642 -DE/DX = 0.0 ! ! D71 D(9,8,13,20) -144.4624 -DE/DX = 0.0 ! ! D72 D(9,8,13,21) 96.2966 -DE/DX = 0.0 ! ! D73 D(9,8,13,22) -23.8805 -DE/DX = 0.0 ! ! D74 D(8,9,10,11) 5.0997 -DE/DX = 0.0 ! ! D75 D(8,9,10,15) 177.8118 -DE/DX = 0.0 ! ! D76 D(14,9,10,11) -177.3688 -DE/DX = 0.0 ! ! D77 D(14,9,10,15) -4.6568 -DE/DX = 0.0 ! ! D78 D(1,9,14,23) 60.069 -DE/DX = 0.0 ! ! D79 D(1,9,14,24) -60.0571 -DE/DX = 0.0 ! ! D80 D(1,9,14,25) -179.9924 -DE/DX = 0.0 ! ! D81 D(8,9,14,23) 148.6184 -DE/DX = 0.0 ! ! D82 D(8,9,14,24) 28.4923 -DE/DX = 0.0 ! ! D83 D(8,9,14,25) -91.443 -DE/DX = 0.0 ! ! D84 D(10,9,14,23) -28.4881 -DE/DX = 0.0 ! ! D85 D(10,9,14,24) -148.6142 -DE/DX = 0.0 ! ! D86 D(10,9,14,25) 91.4505 -DE/DX = 0.0 ! ! D87 D(9,10,11,7) -3.1489 -DE/DX = 0.0 ! ! D88 D(9,10,11,16) 175.3538 -DE/DX = 0.0 ! ! D89 D(15,10,11,7) -176.0679 -DE/DX = 0.0 ! ! D90 D(15,10,11,16) 2.4348 -DE/DX = 0.0 ! ! D91 D(1,10,15,26) 53.9845 -DE/DX = 0.0 ! ! D92 D(1,10,15,27) -66.6066 -DE/DX = 0.0 ! ! D93 D(1,10,15,28) 173.2174 -DE/DX = 0.0 ! ! D94 D(9,10,15,26) 144.3196 -DE/DX = 0.0 ! ! D95 D(9,10,15,27) 23.7285 -DE/DX = 0.0 ! ! D96 D(9,10,15,28) -96.4476 -DE/DX = 0.0 ! ! D97 D(11,10,15,26) -44.2035 -DE/DX = 0.0 ! ! D98 D(11,10,15,27) -164.7946 -DE/DX = 0.0 ! ! D99 D(11,10,15,28) 75.0293 -DE/DX = 0.0 ! ! D100 D(1,11,16,29) 49.5169 -DE/DX = 0.0 ! ! D101 D(1,11,16,30) -71.5892 -DE/DX = 0.0 ! ! D102 D(1,11,16,31) 168.5408 -DE/DX = 0.0 ! ! D103 D(7,11,16,29) -45.1144 -DE/DX = 0.0 ! ! D104 D(7,11,16,30) -166.2204 -DE/DX = 0.0 ! ! D105 D(7,11,16,31) 73.9096 -DE/DX = 0.0 ! ! D106 D(10,11,16,29) 136.615 -DE/DX = 0.0 ! ! D107 D(10,11,16,30) 15.509 -DE/DX = 0.0 ! ! D108 D(10,11,16,31) -104.361 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.153097 -2.264327 10.883253 2 16 0 1.237140 0.003843 11.273870 3 16 0 3.014084 1.091817 11.127991 4 16 0 4.816566 -1.317211 10.198402 5 16 0 3.300597 -2.753770 10.209674 6 8 0 0.953345 -2.998743 12.398944 7 6 0 0.649593 -2.653541 8.525716 8 6 0 0.354266 -3.804324 9.362585 9 6 0 -0.712805 -3.417871 10.254937 10 6 0 -0.984601 -2.014538 10.052465 11 6 0 -0.157315 -1.574767 8.941586 12 6 0 1.619498 -2.607936 7.382196 13 6 0 0.943244 -5.174467 9.186372 14 6 0 -1.382183 -4.306856 11.261814 15 6 0 -2.041093 -1.184983 10.723965 16 6 0 -0.169126 -0.216790 8.304255 17 1 0 2.302798 -3.467320 7.393356 18 1 0 2.223182 -1.686332 7.408553 19 1 0 1.058806 -2.621177 6.431447 20 1 0 2.025583 -5.114977 8.992613 21 1 0 0.477594 -5.686507 8.327285 22 1 0 0.787920 -5.795240 10.079854 23 1 0 -1.715902 -3.733505 12.138367 24 1 0 -0.698983 -5.092591 11.614365 25 1 0 -2.262722 -4.791388 10.809654 26 1 0 -1.680348 -0.160423 10.904791 27 1 0 -2.338764 -1.619590 11.688470 28 1 0 -2.939052 -1.115423 10.086878 29 1 0 0.855053 0.142841 8.113997 30 1 0 -0.682538 0.523145 8.932342 31 1 0 -0.695077 -0.276196 7.335584 32 16 0 3.902551 0.344688 9.453167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.303093 0.000000 3 S 3.845370 2.088660 0.000000 4 S 3.845394 3.964102 3.149047 0.000000 5 S 2.303263 3.604830 3.964081 2.088538 0.000000 6 O 1.696050 3.218983 4.753382 4.753358 3.219084 7 C 2.441923 3.867719 5.137155 4.684796 3.142225 8 C 2.306979 4.351392 5.844954 5.176528 3.240693 9 C 2.281892 4.068001 5.915168 5.915227 4.068227 10 C 2.307023 3.240652 5.176454 5.844750 4.351333 11 C 2.441873 3.142620 4.684955 5.136673 3.867202 12 C 3.548662 4.702415 5.446469 4.451767 3.292718 13 C 3.375257 5.590968 6.879286 5.559249 3.530444 14 C 3.277632 5.044117 6.963529 6.963714 5.044552 15 C 3.375383 3.530229 5.558945 6.879040 5.590997 16 C 3.548508 3.293156 4.451827 5.445717 4.701687 17 H 3.866315 5.314413 5.936258 4.337082 3.071873 18 H 3.681400 4.332395 4.709337 3.826898 3.185361 19 H 4.467081 5.511042 6.298171 5.478233 4.395248 20 H 3.530150 5.659337 6.637866 4.864826 2.946556 21 H 4.324418 6.452856 7.760374 6.435721 4.484828 22 H 3.639526 5.937746 7.313409 6.024681 3.947269 23 H 3.459039 4.841031 6.832083 7.230151 5.463057 24 H 3.458873 5.462431 7.229822 6.832256 4.841475 25 H 4.249620 5.954727 7.909370 7.909479 5.955030 26 H 3.529205 2.945325 4.863704 6.636794 5.658485 27 H 3.641037 3.948989 6.026511 7.315086 5.939326 28 H 4.324336 4.483557 6.433946 7.759044 6.452324 29 H 3.681314 3.185923 3.827026 4.708512 4.331617 30 H 3.865955 3.072066 4.336966 5.935483 5.313672 31 H 4.467031 4.395677 5.478292 6.297432 5.510370 32 S 4.051124 3.245852 2.037796 2.037819 3.245781 6 7 8 9 10 6 O 0.000000 7 C 3.900426 0.000000 8 C 3.198020 1.453228 0.000000 9 C 2.747451 2.330351 1.443703 0.000000 10 C 3.198477 2.325915 2.339195 1.443680 0.000000 11 C 3.900589 1.409895 2.325915 2.330342 1.453222 12 C 5.075850 1.500144 2.637063 3.787912 3.776744 13 C 3.880013 2.622550 1.501745 2.640068 3.801560 14 C 2.908422 3.787849 2.621996 1.500720 2.622082 15 C 3.880971 3.772103 3.801585 2.640100 1.501749 16 C 5.075990 2.580136 3.776824 3.787832 2.636880 17 H 5.205429 2.162767 2.790737 4.157518 4.470842 18 H 5.314030 2.158641 3.434674 4.440738 4.169876 19 H 5.980359 2.134119 3.238485 4.288636 4.201820 20 H 4.151052 2.858323 2.155921 3.460116 4.449407 21 H 4.901920 3.044313 2.151666 3.206181 4.312495 22 H 3.636748 3.507813 2.160157 2.816862 4.175678 23 H 2.780765 4.451196 3.463463 2.157113 2.800114 24 H 2.780279 4.160214 2.799907 2.157064 3.463455 25 H 4.010300 4.274149 3.149116 2.143946 3.149258 26 H 4.150288 4.159840 4.449277 3.459685 2.155984 27 H 3.639343 4.472398 4.175549 2.816483 2.160151 28 H 4.903397 4.204927 4.312856 3.207131 2.151621 29 H 5.314130 2.833987 4.170117 4.440774 3.434570 30 H 5.205491 3.468610 4.470689 4.157136 2.790297 31 H 5.980566 2.979316 4.202088 4.288713 3.238379 32 S 5.343589 4.520097 5.460113 6.008427 5.459795 11 12 13 14 15 11 C 0.000000 12 C 2.579961 0.000000 13 C 3.772134 3.209276 0.000000 14 C 3.787884 5.191132 3.235401 0.000000 15 C 2.622485 5.156758 5.214063 3.235666 0.000000 16 C 1.500144 3.125211 5.156943 5.191079 3.208841 17 H 3.468563 1.097982 2.824472 5.408223 5.930549 18 H 2.833621 1.102036 4.118977 5.891810 5.424699 19 H 2.979047 1.103845 3.757959 5.668543 5.486141 20 H 4.159416 3.007259 1.101154 4.173153 5.914414 21 H 4.205577 3.416832 1.103198 3.738137 5.687845 22 H 4.472305 4.257675 1.098998 2.884729 5.447262 23 H 4.160379 5.917176 4.226311 1.099293 2.932789 24 H 4.451095 5.427719 2.932365 1.099289 4.226520 25 H 4.274233 5.620193 3.613864 1.102075 3.614225 26 H 2.859051 5.411837 5.914123 4.172442 1.101163 27 H 3.508005 5.932003 5.446946 2.884178 1.098981 28 H 3.043148 5.506658 5.688495 3.740262 1.103200 29 H 2.158696 2.947318 5.425084 5.891840 4.118582 30 H 2.162679 4.184016 5.930471 5.407851 2.823701 31 H 2.134178 3.285794 5.486581 5.668652 3.757496 32 S 4.519794 4.268400 6.268154 7.268870 6.267514 16 17 18 19 20 16 C 0.000000 17 H 4.184028 0.000000 18 H 2.947028 1.782832 0.000000 19 H 3.285772 1.785705 1.784501 0.000000 20 H 5.411360 2.312843 3.782050 3.703143 0.000000 21 H 5.507865 3.021322 4.460107 3.650788 1.779208 22 H 5.931930 3.864109 5.106756 4.843442 1.782319 23 H 5.427727 6.223820 6.486791 6.442454 5.079660 24 H 5.917011 5.428546 6.150652 6.005027 3.781184 25 H 5.620242 5.853907 6.429013 5.908558 4.668609 26 H 3.008282 6.255494 5.457988 5.793883 6.475953 27 H 4.257709 6.588338 6.255677 6.339001 6.207488 28 H 3.414349 6.345350 5.843632 5.622485 6.468497 29 H 1.102032 3.955825 2.390670 3.242265 5.457725 30 H 1.097994 5.215795 3.955620 4.378757 6.255076 31 H 1.103846 4.378798 3.241920 3.064720 5.793233 32 S 4.267764 4.618813 3.335531 5.100395 5.791637 21 22 23 24 25 21 H 0.000000 22 H 1.783150 0.000000 23 H 4.811443 3.841529 0.000000 24 H 3.541464 2.249293 1.776462 0.000000 25 H 3.804303 3.293439 1.784267 1.784254 0.000000 26 H 6.468219 6.206773 3.780198 5.078667 4.668410 27 H 5.980739 5.458924 2.249223 3.841369 3.292173 28 H 5.971971 5.982562 3.543877 4.813418 3.806908 29 H 5.845448 6.255390 6.150726 6.486706 6.429130 30 H 6.346005 6.587945 5.428215 6.223344 5.853678 31 H 5.624064 6.339570 6.005148 6.442488 5.908776 32 S 7.026610 6.913203 7.443721 7.443715 8.138178 26 27 28 29 30 26 H 0.000000 27 H 1.782367 0.000000 28 H 1.779142 1.783151 0.000000 29 H 3.782692 5.107199 4.457659 0.000000 30 H 2.313751 3.864018 3.018231 1.782836 0.000000 31 H 3.704511 4.842935 3.648197 1.784494 1.785703 32 S 5.790606 6.914404 7.024319 3.334871 4.618024 31 32 31 H 0.000000 32 S 5.099788 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.482166 -0.000075 -0.583949 2 16 0 0.945968 -1.802398 -0.456271 3 16 0 3.021483 -1.574476 -0.403446 4 16 0 3.021391 1.574570 -0.403295 5 16 0 0.945990 1.802431 -0.456035 6 8 0 -1.104549 0.000050 -2.161676 7 6 0 -1.086499 0.705286 1.674421 8 6 0 -2.026777 1.169575 0.668348 9 6 0 -2.657677 -0.000253 0.104660 10 6 0 -2.026471 -1.169619 0.668905 11 6 0 -1.086252 -0.704608 1.674692 12 6 0 -0.269464 1.563104 2.594766 13 6 0 -2.379720 2.606883 0.413757 14 6 0 -3.741073 -0.000531 -0.933808 15 6 0 -2.379007 -2.607179 0.415154 16 6 0 -0.268983 -1.562106 2.595127 17 1 0 -0.241988 2.608372 2.259765 18 1 0 0.767143 1.195864 2.665923 19 1 0 -0.712024 1.532896 3.605559 20 1 0 -1.477468 3.238116 0.408750 21 1 0 -3.048152 2.985603 1.205474 22 1 0 -2.889752 2.729148 -0.552014 23 1 0 -3.673901 -0.888886 -1.577826 24 1 0 -3.673939 0.887576 -1.578163 25 1 0 -4.729563 -0.000450 -0.446514 26 1 0 -1.476356 -3.237836 0.407905 27 1 0 -2.891457 -2.729775 -0.549276 28 1 0 -3.045105 -2.986366 1.208615 29 1 0 0.767611 -1.194806 2.666089 30 1 0 -0.241500 -2.607423 2.260243 31 1 0 -0.711385 -1.531824 3.605988 32 16 0 3.303180 -0.000021 0.859229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4186736 0.2340559 0.2130897 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.64053 -88.62614 -88.62612 -88.60273 -88.60272 Alpha occ. eigenvalues -- -19.07894 -10.18773 -10.18655 -10.18651 -10.18219 Alpha occ. eigenvalues -- -10.18179 -10.14943 -10.14943 -10.14892 -10.14674 Alpha occ. eigenvalues -- -10.14673 -7.97323 -7.95996 -7.95996 -7.93737 Alpha occ. eigenvalues -- -7.93736 -5.91443 -5.90981 -5.90134 -5.90111 Alpha occ. eigenvalues -- -5.90111 -5.89646 -5.89646 -5.88806 -5.88806 Alpha occ. eigenvalues -- -5.87881 -5.87880 -5.87089 -5.87089 -5.86790 Alpha occ. eigenvalues -- -5.86789 -3.26312 -1.84220 -1.81136 -1.80221 Alpha occ. eigenvalues -- -0.96833 -0.92552 -0.82865 -0.80233 -0.79819 Alpha occ. eigenvalues -- -0.76063 -0.73086 -0.72692 -0.72144 -0.69891 Alpha occ. eigenvalues -- -0.63518 -0.63316 -0.62101 -0.55972 -0.52368 Alpha occ. eigenvalues -- -0.52280 -0.46939 -0.45998 -0.43153 -0.43152 Alpha occ. eigenvalues -- -0.42387 -0.42289 -0.41669 -0.40891 -0.39611 Alpha occ. eigenvalues -- -0.39513 -0.39333 -0.38685 -0.38617 -0.38101 Alpha occ. eigenvalues -- -0.37982 -0.37131 -0.36892 -0.36777 -0.36472 Alpha occ. eigenvalues -- -0.34839 -0.34511 -0.33530 -0.33417 -0.31400 Alpha occ. eigenvalues -- -0.31183 -0.29728 -0.26671 -0.26059 -0.25667 Alpha occ. eigenvalues -- -0.25004 -0.21373 -0.20059 -0.19607 Alpha virt. eigenvalues -- -0.11029 -0.10251 -0.06663 -0.05038 -0.04701 Alpha virt. eigenvalues -- -0.03467 -0.02886 -0.00255 0.00686 0.02072 Alpha virt. eigenvalues -- 0.02353 0.04273 0.04960 0.05837 0.06771 Alpha virt. eigenvalues -- 0.07681 0.07889 0.08472 0.09434 0.09519 Alpha virt. eigenvalues -- 0.09705 0.11594 0.12525 0.12583 0.13080 Alpha virt. eigenvalues -- 0.13140 0.13286 0.14261 0.15077 0.15080 Alpha virt. eigenvalues -- 0.15411 0.15596 0.16334 0.16546 0.16634 Alpha virt. eigenvalues -- 0.17082 0.18615 0.18914 0.18917 0.19671 Alpha virt. eigenvalues -- 0.20482 0.20622 0.20823 0.21094 0.21194 Alpha virt. eigenvalues -- 0.23050 0.23163 0.23957 0.24956 0.24974 Alpha virt. eigenvalues -- 0.25460 0.25519 0.25888 0.26541 0.27507 Alpha virt. eigenvalues -- 0.27844 0.28327 0.29516 0.29929 0.30276 Alpha virt. eigenvalues -- 0.30498 0.31108 0.31762 0.31878 0.33181 Alpha virt. eigenvalues -- 0.33708 0.34412 0.35185 0.35258 0.35571 Alpha virt. eigenvalues -- 0.36425 0.36591 0.37010 0.37577 0.37595 Alpha virt. eigenvalues -- 0.39067 0.40020 0.40357 0.41230 0.41318 Alpha virt. eigenvalues -- 0.42192 0.42317 0.42546 0.42738 0.43156 Alpha virt. eigenvalues -- 0.43630 0.44096 0.44589 0.44739 0.45327 Alpha virt. eigenvalues -- 0.45616 0.46003 0.46796 0.47021 0.47345 Alpha virt. eigenvalues -- 0.48444 0.48729 0.49639 0.49952 0.50320 Alpha virt. eigenvalues -- 0.50463 0.50730 0.51584 0.52316 0.52676 Alpha virt. eigenvalues -- 0.52798 0.53987 0.54416 0.55241 0.56237 Alpha virt. eigenvalues -- 0.56813 0.56891 0.56904 0.58437 0.58541 Alpha virt. eigenvalues -- 0.59163 0.59233 0.60117 0.61149 0.61777 Alpha virt. eigenvalues -- 0.62254 0.63309 0.63757 0.63930 0.65513 Alpha virt. eigenvalues -- 0.65832 0.66751 0.67498 0.68574 0.68718 Alpha virt. eigenvalues -- 0.69798 0.69818 0.71088 0.71929 0.72021 Alpha virt. eigenvalues -- 0.72609 0.73536 0.74384 0.74915 0.75111 Alpha virt. eigenvalues -- 0.77078 0.77840 0.78379 0.80269 0.81301 Alpha virt. eigenvalues -- 0.81919 0.82148 0.83928 0.84994 0.85513 Alpha virt. eigenvalues -- 0.86534 0.87591 0.88503 0.89068 0.89874 Alpha virt. eigenvalues -- 0.90051 0.91389 0.92149 0.93083 0.93098 Alpha virt. eigenvalues -- 0.94575 0.95267 0.95933 0.96469 0.96781 Alpha virt. eigenvalues -- 0.97820 0.99313 0.99348 1.00775 1.01104 Alpha virt. eigenvalues -- 1.01904 1.02351 1.03862 1.04819 1.05880 Alpha virt. eigenvalues -- 1.05898 1.06004 1.06645 1.08001 1.08837 Alpha virt. eigenvalues -- 1.09523 1.09945 1.10354 1.11467 1.13006 Alpha virt. eigenvalues -- 1.13157 1.13494 1.13549 1.14924 1.17096 Alpha virt. eigenvalues -- 1.17504 1.18904 1.19861 1.20846 1.21089 Alpha virt. eigenvalues -- 1.22149 1.23029 1.23328 1.24840 1.25552 Alpha virt. eigenvalues -- 1.25718 1.27670 1.28187 1.29090 1.29164 Alpha virt. eigenvalues -- 1.30066 1.32266 1.32476 1.33589 1.33994 Alpha virt. eigenvalues -- 1.35207 1.35331 1.37003 1.37163 1.38501 Alpha virt. eigenvalues -- 1.38893 1.40930 1.41001 1.43015 1.43278 Alpha virt. eigenvalues -- 1.44626 1.45847 1.46119 1.47039 1.47549 Alpha virt. eigenvalues -- 1.48058 1.48576 1.49302 1.50032 1.51029 Alpha virt. eigenvalues -- 1.51143 1.51386 1.51525 1.52347 1.53543 Alpha virt. eigenvalues -- 1.54336 1.54613 1.54786 1.54853 1.56501 Alpha virt. eigenvalues -- 1.56714 1.57078 1.57478 1.57862 1.58549 Alpha virt. eigenvalues -- 1.58623 1.58814 1.59276 1.59804 1.59919 Alpha virt. eigenvalues -- 1.60557 1.60974 1.62128 1.62196 1.62864 Alpha virt. eigenvalues -- 1.63207 1.63589 1.63927 1.64337 1.66060 Alpha virt. eigenvalues -- 1.66350 1.66565 1.66987 1.67107 1.67484 Alpha virt. eigenvalues -- 1.67719 1.69067 1.69518 1.70474 1.70684 Alpha virt. eigenvalues -- 1.71791 1.72023 1.72272 1.72636 1.73259 Alpha virt. eigenvalues -- 1.73635 1.75094 1.75450 1.75903 1.77051 Alpha virt. eigenvalues -- 1.77147 1.77910 1.78084 1.79430 1.80221 Alpha virt. eigenvalues -- 1.80623 1.81855 1.83080 1.83155 1.83947 Alpha virt. eigenvalues -- 1.84580 1.85428 1.85912 1.86424 1.87518 Alpha virt. eigenvalues -- 1.87936 1.88093 1.90711 1.90748 1.91321 Alpha virt. eigenvalues -- 1.91747 1.93608 1.94896 1.95049 1.95648 Alpha virt. eigenvalues -- 1.97008 1.97358 1.98146 1.99672 1.99974 Alpha virt. eigenvalues -- 2.00726 2.01762 2.02241 2.02433 2.03081 Alpha virt. eigenvalues -- 2.04363 2.04842 2.05327 2.07912 2.09839 Alpha virt. eigenvalues -- 2.10260 2.11180 2.12661 2.12679 2.13830 Alpha virt. eigenvalues -- 2.14009 2.17081 2.17136 2.18007 2.19974 Alpha virt. eigenvalues -- 2.20390 2.20993 2.22292 2.23724 2.25083 Alpha virt. eigenvalues -- 2.25921 2.27697 2.30114 2.30295 2.33651 Alpha virt. eigenvalues -- 2.33917 2.34923 2.35589 2.36629 2.38033 Alpha virt. eigenvalues -- 2.39648 2.40313 2.41103 2.44037 2.44936 Alpha virt. eigenvalues -- 2.46067 2.47004 2.47014 2.49582 2.51042 Alpha virt. eigenvalues -- 2.51777 2.52060 2.53049 2.53160 2.53916 Alpha virt. eigenvalues -- 2.54104 2.55975 2.57412 2.59138 2.60581 Alpha virt. eigenvalues -- 2.60797 2.62541 2.62970 2.63975 2.64249 Alpha virt. eigenvalues -- 2.64713 2.66539 2.67660 2.68787 2.68917 Alpha virt. eigenvalues -- 2.70745 2.72184 2.72713 2.74334 2.75057 Alpha virt. eigenvalues -- 2.76447 2.76510 2.76863 2.78779 2.79482 Alpha virt. eigenvalues -- 2.79697 2.81047 2.81123 2.82243 2.83859 Alpha virt. eigenvalues -- 2.84053 2.87928 2.88259 2.88759 2.90424 Alpha virt. eigenvalues -- 2.91563 2.92335 2.92652 2.93712 2.94213 Alpha virt. eigenvalues -- 2.94476 2.95806 2.96571 2.96692 2.98272 Alpha virt. eigenvalues -- 2.98603 2.99955 3.00378 3.01473 3.02537 Alpha virt. eigenvalues -- 3.03283 3.06119 3.07564 3.08730 3.08798 Alpha virt. eigenvalues -- 3.09867 3.10397 3.12866 3.13108 3.13965 Alpha virt. eigenvalues -- 3.15210 3.15721 3.16136 3.16699 3.17147 Alpha virt. eigenvalues -- 3.19196 3.19223 3.20210 3.20857 3.23792 Alpha virt. eigenvalues -- 3.24140 3.26164 3.26470 3.27147 3.27511 Alpha virt. eigenvalues -- 3.29452 3.29724 3.30055 3.33129 3.34040 Alpha virt. eigenvalues -- 3.35383 3.36141 3.36347 3.36837 3.37271 Alpha virt. eigenvalues -- 3.39038 3.39898 3.41575 3.42486 3.42587 Alpha virt. eigenvalues -- 3.43903 3.44376 3.46465 3.47642 3.47986 Alpha virt. eigenvalues -- 3.50062 3.50076 3.51522 3.51601 3.53063 Alpha virt. eigenvalues -- 3.54483 3.54963 3.55756 3.56932 3.57972 Alpha virt. eigenvalues -- 3.58256 3.60337 3.61058 3.63260 3.64963 Alpha virt. eigenvalues -- 3.65188 3.66033 3.66811 3.68499 3.68997 Alpha virt. eigenvalues -- 3.70056 3.70230 3.72049 3.73281 3.73800 Alpha virt. eigenvalues -- 3.74914 3.76757 3.78881 3.78919 3.80073 Alpha virt. eigenvalues -- 3.80483 3.82086 3.82337 3.82615 3.84042 Alpha virt. eigenvalues -- 3.84615 3.84988 3.86734 3.86957 3.88508 Alpha virt. eigenvalues -- 3.89331 3.90249 3.90780 3.91058 3.91370 Alpha virt. eigenvalues -- 3.92967 3.93160 3.94956 3.96303 3.96495 Alpha virt. eigenvalues -- 3.97851 4.06959 4.07617 4.09537 4.11112 Alpha virt. eigenvalues -- 4.11723 4.13394 4.15105 4.16188 4.16820 Alpha virt. eigenvalues -- 4.18393 4.19994 4.20206 4.21598 4.23659 Alpha virt. eigenvalues -- 4.24048 4.26171 4.26513 4.26747 4.27262 Alpha virt. eigenvalues -- 4.28808 4.31014 4.31719 4.32736 4.34196 Alpha virt. eigenvalues -- 4.34489 4.35076 4.35369 4.36314 4.39033 Alpha virt. eigenvalues -- 4.39584 4.41038 4.42298 4.42420 4.43123 Alpha virt. eigenvalues -- 4.44511 4.45249 4.46154 4.46889 4.47606 Alpha virt. eigenvalues -- 4.48450 4.48552 4.49305 4.50326 4.55048 Alpha virt. eigenvalues -- 4.55306 4.56504 4.57089 4.57991 4.61477 Alpha virt. eigenvalues -- 4.62706 4.63312 4.64085 4.64852 4.64961 Alpha virt. eigenvalues -- 4.67103 4.69502 4.69695 4.69882 4.72397 Alpha virt. eigenvalues -- 4.72648 4.72730 4.74993 4.77371 4.78547 Alpha virt. eigenvalues -- 4.79490 4.82788 4.83781 4.83900 4.84059 Alpha virt. eigenvalues -- 4.87631 4.88848 4.90126 4.93334 4.94517 Alpha virt. eigenvalues -- 4.95127 4.98461 5.00015 5.00793 5.05758 Alpha virt. eigenvalues -- 5.07240 5.10844 5.11007 5.12633 5.14956 Alpha virt. eigenvalues -- 5.17315 5.19114 5.19933 5.20641 5.22089 Alpha virt. eigenvalues -- 5.24073 5.25205 5.25630 5.27333 5.29852 Alpha virt. eigenvalues -- 5.30993 5.32821 5.43702 5.44592 5.45627 Alpha virt. eigenvalues -- 5.47781 5.48023 5.48715 5.48992 5.49249 Alpha virt. eigenvalues -- 5.51442 5.52671 5.53003 5.55947 5.56126 Alpha virt. eigenvalues -- 5.57191 5.60055 5.61294 5.61731 5.62935 Alpha virt. eigenvalues -- 5.62992 5.64158 5.64694 5.66085 5.68248 Alpha virt. eigenvalues -- 5.70112 5.75460 5.75862 5.76334 5.77116 Alpha virt. eigenvalues -- 5.78005 5.78329 5.78726 5.80072 5.80687 Alpha virt. eigenvalues -- 5.82019 5.82944 5.83905 5.85535 5.86730 Alpha virt. eigenvalues -- 5.87642 5.89186 5.90206 5.93457 5.93768 Alpha virt. eigenvalues -- 5.96499 5.98301 5.99041 6.01923 6.02709 Alpha virt. eigenvalues -- 6.04809 6.05993 6.10096 6.11778 6.13979 Alpha virt. eigenvalues -- 6.15045 6.15247 6.16359 6.18006 6.18595 Alpha virt. eigenvalues -- 6.21087 6.40544 6.73632 6.79960 6.89683 Alpha virt. eigenvalues -- 6.91723 6.94357 6.94837 6.95389 6.95581 Alpha virt. eigenvalues -- 6.96446 6.97811 6.99207 7.00639 7.01353 Alpha virt. eigenvalues -- 7.02327 7.03480 7.04533 7.05231 7.07874 Alpha virt. eigenvalues -- 7.08080 7.10433 7.13604 7.14225 7.15590 Alpha virt. eigenvalues -- 7.16661 7.16986 7.22988 7.23957 7.24146 Alpha virt. eigenvalues -- 7.24845 7.36951 9.13751 9.14763 9.19468 Alpha virt. eigenvalues -- 9.26190 9.29960 9.31616 9.31785 9.36243 Alpha virt. eigenvalues -- 9.37389 9.53618 9.53674 9.61535 9.66495 Alpha virt. eigenvalues -- 9.76747 9.78767 18.97442 19.08945 19.22448 Alpha virt. eigenvalues -- 19.49830 19.55799 22.76563 23.50340 23.53320 Alpha virt. eigenvalues -- 23.72390 23.77402 23.78139 23.81949 23.87291 Alpha virt. eigenvalues -- 24.00434 24.03743 43.91892 45.59625 45.71342 Alpha virt. eigenvalues -- 46.97677 68.63510 512.47191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Re 13.084306 0.253856 -0.088516 -0.088516 0.253902 0.508088 2 S 0.253856 16.021157 0.167637 -0.003403 -0.011579 -0.010049 3 S -0.088516 0.167637 15.868705 -0.082527 -0.003403 0.000073 4 S -0.088516 -0.003403 -0.082527 15.868617 0.167697 0.000072 5 S 0.253902 -0.011579 -0.003403 0.167697 16.021109 -0.010047 6 O 0.508088 -0.010049 0.000073 0.000072 -0.010047 7.878024 7 C -0.018349 -0.088110 -0.001758 0.007046 0.041893 0.001619 8 C 0.005494 0.039208 0.002244 0.000256 -0.000539 -0.024482 9 C 0.152153 -0.019551 -0.002412 -0.002411 -0.019505 0.047437 10 C 0.005146 -0.000503 0.000262 0.002245 0.039140 -0.024512 11 C -0.017031 0.041974 0.007025 -0.001770 -0.087992 0.001605 12 C 0.005991 -0.003032 0.000698 0.005024 -0.025988 0.000341 13 C 0.006022 0.000845 0.000009 0.001202 -0.030322 -0.002286 14 C 0.037027 0.000219 -0.000038 -0.000038 0.000221 -0.006498 15 C 0.005945 -0.030407 0.001208 0.000009 0.000842 -0.002266 16 C 0.006103 -0.025908 0.005024 0.000698 -0.003034 0.000341 17 H -0.007018 -0.000018 -0.000003 -0.000540 0.006515 -0.000000 18 H 0.005695 0.000189 -0.000858 -0.002217 0.004900 0.000039 19 H 0.006963 0.000013 -0.000013 -0.000113 0.002350 -0.000008 20 H -0.003823 0.000077 -0.000013 -0.001124 0.018761 -0.000149 21 H 0.002103 -0.000010 0.000001 0.000012 0.000339 0.000079 22 H -0.005421 0.000012 -0.000000 0.000009 -0.000145 -0.000100 23 H -0.003644 0.000023 0.000002 0.000000 0.000022 0.000145 24 H -0.003643 0.000022 0.000000 0.000002 0.000023 0.000154 25 H -0.000428 -0.000031 0.000000 0.000000 -0.000031 0.001023 26 H -0.003868 0.018820 -0.001128 -0.000013 0.000077 -0.000150 27 H -0.005398 -0.000139 0.000009 -0.000000 0.000012 -0.000102 28 H 0.002108 0.000338 0.000012 0.000001 -0.000010 0.000079 29 H 0.005687 0.004888 -0.002222 -0.000859 0.000191 0.000039 30 H -0.007017 0.006528 -0.000542 -0.000003 -0.000018 -0.000000 31 H 0.006962 0.002348 -0.000113 -0.000013 0.000013 -0.000008 32 S 0.038875 -0.062927 0.231290 0.231268 -0.062940 -0.000027 7 8 9 10 11 12 1 Re -0.018349 0.005494 0.152153 0.005146 -0.017031 0.005991 2 S -0.088110 0.039208 -0.019551 -0.000503 0.041974 -0.003032 3 S -0.001758 0.002244 -0.002412 0.000262 0.007025 0.000698 4 S 0.007046 0.000256 -0.002411 0.002245 -0.001770 0.005024 5 S 0.041893 -0.000539 -0.019505 0.039140 -0.087992 -0.025988 6 O 0.001619 -0.024482 0.047437 -0.024512 0.001605 0.000341 7 C 8.073426 -1.337995 0.199767 0.772478 -1.759569 0.467739 8 C -1.337995 7.101670 -0.734938 -0.004236 0.772466 -0.225723 9 C 0.199767 -0.734938 7.096785 -0.735623 0.199355 0.018265 10 C 0.772478 -0.004236 -0.735623 7.101686 -1.336451 0.058881 11 C -1.759569 0.772466 0.199355 -1.336451 8.070469 -0.208982 12 C 0.467739 -0.225723 0.018265 0.058881 -0.208982 5.030464 13 C -0.218997 0.446813 -0.227836 0.013819 0.085426 -0.018078 14 C 0.026927 -0.108415 0.310333 -0.108374 0.026962 -0.001485 15 C 0.085478 0.013763 -0.227918 0.446639 -0.218688 -0.000383 16 C -0.209112 0.058882 0.018276 -0.225538 0.467501 -0.010234 17 H -0.020902 -0.013783 0.008914 -0.006664 0.025833 0.379728 18 H -0.024637 0.017998 -0.000513 0.006128 -0.031469 0.387677 19 H -0.061525 0.010207 -0.002700 0.002851 -0.007896 0.426671 20 H -0.030222 -0.005642 0.024348 -0.007322 0.009773 -0.006853 21 H -0.003540 -0.073398 -0.006484 0.003010 -0.000386 -0.000444 22 H 0.023073 -0.009158 -0.010696 0.004519 -0.005190 0.001024 23 H -0.007086 0.021992 -0.024303 -0.016142 0.010426 0.000006 24 H 0.010439 -0.016178 -0.024291 0.021996 -0.007090 0.000151 25 H 0.000157 -0.003786 -0.049230 -0.003800 0.000154 -0.000021 26 H 0.009763 -0.007320 0.024304 -0.005656 -0.030191 0.000094 27 H -0.005180 0.004509 -0.010697 -0.009086 0.023049 0.000017 28 H -0.000380 0.003008 -0.006443 -0.073427 -0.003550 -0.000102 29 H -0.031490 0.006120 -0.000510 0.018010 -0.024626 -0.007198 30 H 0.025845 -0.006670 0.008930 -0.013829 -0.020898 0.000550 31 H -0.007906 0.002853 -0.002699 0.010196 -0.061539 0.001227 32 S -0.003290 0.000007 0.000721 0.000008 -0.003279 -0.010326 13 14 15 16 17 18 1 Re 0.006022 0.037027 0.005945 0.006103 -0.007018 0.005695 2 S 0.000845 0.000219 -0.030407 -0.025908 -0.000018 0.000189 3 S 0.000009 -0.000038 0.001208 0.005024 -0.000003 -0.000858 4 S 0.001202 -0.000038 0.000009 0.000698 -0.000540 -0.002217 5 S -0.030322 0.000221 0.000842 -0.003034 0.006515 0.004900 6 O -0.002286 -0.006498 -0.002266 0.000341 -0.000000 0.000039 7 C -0.218997 0.026927 0.085478 -0.209112 -0.020902 -0.024637 8 C 0.446813 -0.108415 0.013763 0.058882 -0.013783 0.017998 9 C -0.227836 0.310333 -0.227918 0.018276 0.008914 -0.000513 10 C 0.013819 -0.108374 0.446639 -0.225538 -0.006664 0.006128 11 C 0.085426 0.026962 -0.218688 0.467501 0.025833 -0.031469 12 C -0.018078 -0.001485 -0.000383 -0.010234 0.379728 0.387677 13 C 5.096610 -0.016523 -0.001292 -0.000382 -0.000869 -0.001404 14 C -0.016523 4.984250 -0.016524 -0.001484 0.000070 0.000047 15 C -0.001292 -0.016524 5.096517 -0.018049 -0.000010 0.000100 16 C -0.000382 -0.001484 -0.018049 5.030396 0.000550 -0.007199 17 H -0.000869 0.000070 -0.000010 0.000550 0.529509 -0.007291 18 H -0.001404 0.000047 0.000100 -0.007199 -0.007291 0.602253 19 H 0.001219 -0.000021 0.000026 0.001229 -0.001849 -0.013052 20 H 0.371449 0.001111 -0.000002 0.000094 0.003308 0.000274 21 H 0.457231 -0.000887 0.000005 -0.000101 -0.000514 -0.000076 22 H 0.364483 0.002154 0.000061 0.000017 -0.000080 0.000004 23 H 0.000889 0.395711 -0.005492 0.000150 -0.000001 -0.000002 24 H -0.005496 0.395704 0.000889 0.000006 -0.000013 -0.000003 25 H 0.000654 0.432423 0.000656 -0.000021 0.000003 0.000001 26 H -0.000002 0.001111 0.371516 -0.006862 -0.000000 -0.000015 27 H 0.000060 0.002189 0.364343 0.001023 -0.000001 -0.000001 28 H 0.000005 -0.000885 0.457288 -0.000449 0.000001 0.000008 29 H 0.000100 0.000047 -0.001410 0.387712 0.000152 0.006079 30 H -0.000010 0.000070 -0.000823 0.379679 -0.000006 0.000152 31 H 0.000026 -0.000021 0.001217 0.426715 -0.000101 -0.001294 32 S -0.000078 0.000013 -0.000078 -0.010333 -0.000016 0.011606 19 20 21 22 23 24 1 Re 0.006963 -0.003823 0.002103 -0.005421 -0.003644 -0.003643 2 S 0.000013 0.000077 -0.000010 0.000012 0.000023 0.000022 3 S -0.000013 -0.000013 0.000001 -0.000000 0.000002 0.000000 4 S -0.000113 -0.001124 0.000012 0.000009 0.000000 0.000002 5 S 0.002350 0.018761 0.000339 -0.000145 0.000022 0.000023 6 O -0.000008 -0.000149 0.000079 -0.000100 0.000145 0.000154 7 C -0.061525 -0.030222 -0.003540 0.023073 -0.007086 0.010439 8 C 0.010207 -0.005642 -0.073398 -0.009158 0.021992 -0.016178 9 C -0.002700 0.024348 -0.006484 -0.010696 -0.024303 -0.024291 10 C 0.002851 -0.007322 0.003010 0.004519 -0.016142 0.021996 11 C -0.007896 0.009773 -0.000386 -0.005190 0.010426 -0.007090 12 C 0.426671 -0.006853 -0.000444 0.001024 0.000006 0.000151 13 C 0.001219 0.371449 0.457231 0.364483 0.000889 -0.005496 14 C -0.000021 0.001111 -0.000887 0.002154 0.395711 0.395704 15 C 0.000026 -0.000002 0.000005 0.000061 -0.005492 0.000889 16 C 0.001229 0.000094 -0.000101 0.000017 0.000150 0.000006 17 H -0.001849 0.003308 -0.000514 -0.000080 -0.000001 -0.000013 18 H -0.013052 0.000274 -0.000076 0.000004 -0.000002 -0.000003 19 H 0.503407 0.000076 -0.000078 -0.000050 0.000000 0.000004 20 H 0.000076 0.560928 -0.017925 -0.002335 0.000012 -0.000229 21 H -0.000078 -0.017925 0.511338 -0.004440 -0.000079 -0.000139 22 H -0.000050 -0.002335 -0.004440 0.520146 -0.000174 0.002345 23 H 0.000000 0.000012 -0.000079 -0.000174 0.539136 -0.005310 24 H 0.000004 -0.000229 -0.000139 0.002345 -0.005310 0.539184 25 H -0.000005 -0.000064 0.000498 -0.000445 -0.008484 -0.008480 26 H 0.000003 -0.000004 0.000000 -0.000001 -0.000230 0.000012 27 H -0.000001 -0.000001 0.000004 -0.000010 0.002332 -0.000174 28 H -0.000013 0.000000 0.000001 0.000004 -0.000136 -0.000079 29 H -0.001292 -0.000015 0.000008 -0.000001 -0.000003 -0.000002 30 H -0.000101 -0.000000 0.000001 -0.000001 -0.000013 -0.000001 31 H 0.001420 0.000003 -0.000013 -0.000001 0.000004 0.000000 32 S 0.000225 0.000049 -0.000001 -0.000000 -0.000001 -0.000001 25 26 27 28 29 30 1 Re -0.000428 -0.003868 -0.005398 0.002108 0.005687 -0.007017 2 S -0.000031 0.018820 -0.000139 0.000338 0.004888 0.006528 3 S 0.000000 -0.001128 0.000009 0.000012 -0.002222 -0.000542 4 S 0.000000 -0.000013 -0.000000 0.000001 -0.000859 -0.000003 5 S -0.000031 0.000077 0.000012 -0.000010 0.000191 -0.000018 6 O 0.001023 -0.000150 -0.000102 0.000079 0.000039 -0.000000 7 C 0.000157 0.009763 -0.005180 -0.000380 -0.031490 0.025845 8 C -0.003786 -0.007320 0.004509 0.003008 0.006120 -0.006670 9 C -0.049230 0.024304 -0.010697 -0.006443 -0.000510 0.008930 10 C -0.003800 -0.005656 -0.009086 -0.073427 0.018010 -0.013829 11 C 0.000154 -0.030191 0.023049 -0.003550 -0.024626 -0.020898 12 C -0.000021 0.000094 0.000017 -0.000102 -0.007198 0.000550 13 C 0.000654 -0.000002 0.000060 0.000005 0.000100 -0.000010 14 C 0.432423 0.001111 0.002189 -0.000885 0.000047 0.000070 15 C 0.000656 0.371516 0.364343 0.457288 -0.001410 -0.000823 16 C -0.000021 -0.006862 0.001023 -0.000449 0.387712 0.379679 17 H 0.000003 -0.000000 -0.000001 0.000001 0.000152 -0.000006 18 H 0.000001 -0.000015 -0.000001 0.000008 0.006079 0.000152 19 H -0.000005 0.000003 -0.000001 -0.000013 -0.001292 -0.000101 20 H -0.000064 -0.000004 -0.000001 0.000000 -0.000015 -0.000000 21 H 0.000498 0.000000 0.000004 0.000001 0.000008 0.000001 22 H -0.000445 -0.000001 -0.000010 0.000004 -0.000001 -0.000001 23 H -0.008484 -0.000230 0.002332 -0.000136 -0.000003 -0.000013 24 H -0.008480 0.000012 -0.000174 -0.000079 -0.000002 -0.000001 25 H 0.505631 -0.000064 -0.000446 0.000496 0.000001 0.000003 26 H -0.000064 0.561147 -0.002308 -0.017997 0.000275 0.003299 27 H -0.000446 -0.002308 0.520091 -0.004393 0.000004 -0.000079 28 H 0.000496 -0.017997 -0.004393 0.511332 -0.000076 -0.000524 29 H 0.000001 0.000275 0.000004 -0.000076 0.602238 -0.007286 30 H 0.000003 0.003299 -0.000079 -0.000524 -0.007286 0.529515 31 H -0.000005 0.000077 -0.000050 -0.000079 -0.013052 -0.001854 32 S -0.000000 0.000049 -0.000000 -0.000001 0.011615 -0.000017 31 32 1 Re 0.006962 0.038875 2 S 0.002348 -0.062927 3 S -0.000113 0.231290 4 S -0.000013 0.231268 5 S 0.000013 -0.062940 6 O -0.000008 -0.000027 7 C -0.007906 -0.003290 8 C 0.002853 0.000007 9 C -0.002699 0.000721 10 C 0.010196 0.000008 11 C -0.061539 -0.003279 12 C 0.001227 -0.010326 13 C 0.000026 -0.000078 14 C -0.000021 0.000013 15 C 0.001217 -0.000078 16 C 0.426715 -0.010333 17 H -0.000101 -0.000016 18 H -0.001294 0.011606 19 H 0.001420 0.000225 20 H 0.000003 0.000049 21 H -0.000013 -0.000001 22 H -0.000001 -0.000000 23 H 0.000004 -0.000001 24 H 0.000000 -0.000001 25 H -0.000005 -0.000000 26 H 0.000077 0.000049 27 H -0.000050 -0.000000 28 H -0.000079 -0.000001 29 H -0.013052 0.011615 30 H -0.001854 -0.000017 31 H 0.503390 0.000225 32 S 0.000225 15.668229 Mulliken charges: 1 1 Re 0.860245 2 S -0.302487 3 S -0.100650 4 S -0.100610 5 S -0.302456 6 O -0.358473 7 C 0.084398 8 C 0.064772 9 C -0.000828 10 C 0.064150 11 C 0.084578 12 C -0.265699 13 C -0.323290 14 C -0.355397 15 C -0.323159 16 C -0.265692 17 H 0.105096 18 H 0.046881 19 H 0.132051 20 H 0.085459 21 H 0.133884 22 H 0.120396 23 H 0.100248 24 H 0.100197 25 H 0.133639 26 H 0.085261 27 H 0.120426 28 H 0.133861 29 H 0.046873 30 H 0.105121 31 H 0.132070 32 S -0.040866 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Re 0.860245 2 S -0.302487 3 S -0.100650 4 S -0.100610 5 S -0.302456 6 O -0.358473 7 C 0.084398 8 C 0.064772 9 C -0.000828 10 C 0.064150 11 C 0.084578 12 C 0.018330 13 C 0.016449 14 C -0.021313 15 C 0.016388 16 C 0.018372 32 S -0.040866 Electronic spatial extent (au): = 5718.7858 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.1659 Y= 0.0004 Z= 5.7134 Tot= 9.9662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -152.8335 YY= -156.2290 ZZ= -157.4729 XY= -0.0005 XZ= -1.2592 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6783 YY= -0.7172 ZZ= -1.9611 XY= -0.0005 XZ= -1.2592 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -129.7333 YYY= -0.0024 ZZZ= -37.0199 XYY= -49.8431 XXY= 0.0017 XXZ= -23.9981 XZZ= -22.1431 YZZ= -0.0026 YYZ= -14.8716 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4361.0834 YYYY= -2130.6274 ZZZZ= -1407.7387 XXXY= -0.0061 XXXZ= 68.5102 YYYX= 0.0031 YYYZ= 0.0089 ZZZX= 18.0397 ZZZY= -0.0018 XXYY= -1070.2642 XXZZ= -984.7759 YYZZ= -577.4921 XXYZ= 0.0129 YYXZ= -0.7327 ZZXY= 0.0046 N-N= 2.291372953352D+03 E-N=-1.055069910531D+04 KE= 2.474527983231D+03 Unable to Open any file for archive entry. 1\1\GINC-CX3-5-26\FOpt\RMN15L\def2TZVPP\C10H15O1Re1S5\RZEPA\26-Feb-202 6\0\\# opt freq scrf=(cpcm,solvent=dichloromethane) def2tzvpp mn15l\\G EKCAA\\0,1\Re,1.1530967568,-2.2643271458,10.8832532444\S,1.2371398711, 0.0038426944,11.273869758\S,3.0140838704,1.0918171787,11.1279906557\S, 4.8165659663,-1.3172112721,10.1984016371\S,3.3005969203,-2.7537702525, 10.2096738132\O,0.9533451116,-2.9987426201,12.3989435647\C,0.649593388 8,-2.6535410682,8.5257157003\C,0.3542658729,-3.8043239991,9.3625853053 \C,-0.7128045622,-3.4178711476,10.2549372795\C,-0.984600985,-2.0145383 365,10.052465345\C,-0.1573150957,-1.5747669072,8.9415859043\C,1.619498 0322,-2.6079355914,7.3821955871\C,0.9432442391,-5.1744673216,9.1863716 218\C,-1.3821830101,-4.3068557344,11.2618137253\C,-2.0410934374,-1.184 9831033,10.7239654272\C,-0.1691255749,-0.2167902761,8.3042547197\H,2.3 027980301,-3.467320165,7.3933559402\H,2.2231824423,-1.6863315444,7.408 5525167\H,1.0588056955,-2.6211767892,6.4314471318\H,2.0255834497,-5.11 49772078,8.9926128116\H,0.477593643,-5.6865067956,8.3272849496\H,0.787 9198878,-5.7952398641,10.0798543588\H,-1.7159015296,-3.7335054974,12.1 383673584\H,-0.6989827534,-5.092591254,11.6143654091\H,-2.262722079,-4 .7913884279,10.8096541754\H,-1.6803479243,-0.1604225045,10.9047911292\ H,-2.3387635682,-1.6195896925,11.6884695761\H,-2.9390522847,-1.1154233 809,10.0868777037\H,0.8550525622,0.1428412002,8.1139967988\H,-0.682537 9126,0.5231449881,8.9323417459\H,-0.6950772645,-0.2761956538,7.3355844 363\S,3.9025513215,0.3446877516,9.4531665899\\Version=ES64L-G16RevC.01 \State=1-A\HF=-2534.0339822\RMSD=5.154e-09\RMSF=8.963e-06\Dipole=-2.98 68656,-1.4234566,-2.10395\Quadrupole=1.3227033,0.0782185,-1.4009218,1. 1894106,0.5177882,0.7225558\PG=C01 [X(C10H15O1Re1S5)]\\@ The archive entry for this job was punched. The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Writing WrtUnf raw file "Rawbinaryarray.baf" Gaussian matrix elements Version 2 NLab=11 Len12L=4 Len4L=4 Write SHELL TO ATOM MAP from file 0 offset 0 length 297 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 297 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 297 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 499 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 499 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 499 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 891 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 32 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 74 to matrix element file. Write BOND TYPES from file 0 offset 0 length 74 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 32 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 32 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 32 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 128 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 32 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 32 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 32 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 32 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 32 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 32 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 32 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 32 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 96 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 96 to matrix element file. Write TRAJ SCALARS from file 0 offset 0 length 16 to matrix element file. Write TRAJ NSTEP from file 0 offset 0 length 1 to matrix element file. Write TRAJ RESULTS from file 0 offset 0 length 8148 to matrix element file. Write RED INT COORD DIMS from file 0 offset 0 length 4 to matrix element file. Write RED INT COORD ATOMS from file 0 offset 0 length 892 to matrix element file. Write RED INT COORD VALS from file 0 offset 0 length 223 to matrix element file. Write RED INT COORD IFLAGS from file 0 offset 0 length 223 to matrix element file. Write RED INT COORD RFLAGS from file 0 offset 0 length 223 to matrix element file. Write RED INT COORD CONSTRAINT from file 0 offset 0 length 446 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 334153 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 334153 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 334153 length 334153 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 334153 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 667489 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 1002459 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 817 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 667489 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 334153 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 334153 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 334153 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 334153 to matrix element file. No 2e integrals to process. Job cpu time: 8 days 22 hours 39 minutes 30.1 seconds. Elapsed time: 0 days 1 hours 42 minutes 38.0 seconds. File lengths (MBytes): RWF= 568 Int= 0 D2E= 0 Chk= 64 Scr= 16 Normal termination of Gaussian 16 at Thu Feb 26 05:14:35 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" ------ GEKCAA ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Re,0,1.1530967568,-2.2643271458,10.8832532444 S,0,1.2371398711,0.0038426944,11.273869758 S,0,3.0140838704,1.0918171787,11.1279906557 S,0,4.8165659663,-1.3172112721,10.1984016371 S,0,3.3005969203,-2.7537702525,10.2096738132 O,0,0.9533451116,-2.9987426201,12.3989435647 C,0,0.6495933888,-2.6535410682,8.5257157003 C,0,0.3542658729,-3.8043239991,9.3625853053 C,0,-0.7128045622,-3.4178711476,10.2549372795 C,0,-0.984600985,-2.0145383365,10.052465345 C,0,-0.1573150957,-1.5747669072,8.9415859043 C,0,1.6194980322,-2.6079355914,7.3821955871 C,0,0.9432442391,-5.1744673216,9.1863716218 C,0,-1.3821830101,-4.3068557344,11.2618137253 C,0,-2.0410934374,-1.1849831033,10.7239654272 C,0,-0.1691255749,-0.2167902761,8.3042547197 H,0,2.3027980301,-3.467320165,7.3933559402 H,0,2.2231824423,-1.6863315444,7.4085525167 H,0,1.0588056955,-2.6211767892,6.4314471318 H,0,2.0255834497,-5.1149772078,8.9926128116 H,0,0.477593643,-5.6865067956,8.3272849496 H,0,0.7879198878,-5.7952398641,10.0798543588 H,0,-1.7159015296,-3.7335054974,12.1383673584 H,0,-0.6989827534,-5.092591254,11.6143654091 H,0,-2.262722079,-4.7913884279,10.8096541754 H,0,-1.6803479243,-0.1604225045,10.9047911292 H,0,-2.3387635682,-1.6195896925,11.6884695761 H,0,-2.9390522847,-1.1154233809,10.0868777037 H,0,0.8550525622,0.1428412002,8.1139967988 H,0,-0.6825379126,0.5231449881,8.9323417459 H,0,-0.6950772645,-0.2761956538,7.3355844363 S,0,3.9025513215,0.3446877516,9.4531665899 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3031 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.3033 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.696 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.4419 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.307 calculate D2E/DX2 analytically ! ! R6 R(1,9) 2.2819 calculate D2E/DX2 analytically ! ! R7 R(1,10) 2.307 calculate D2E/DX2 analytically ! ! R8 R(1,11) 2.4419 calculate D2E/DX2 analytically ! ! R9 R(2,3) 2.0887 calculate D2E/DX2 analytically ! ! R10 R(3,32) 2.0378 calculate D2E/DX2 analytically ! ! R11 R(4,5) 2.0885 calculate D2E/DX2 analytically ! ! R12 R(4,32) 2.0378 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.4532 calculate D2E/DX2 analytically ! ! R14 R(7,11) 1.4099 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.5001 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.4437 calculate D2E/DX2 analytically ! ! R17 R(8,13) 1.5017 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.4437 calculate D2E/DX2 analytically ! ! R19 R(9,14) 1.5007 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.4532 calculate D2E/DX2 analytically ! ! R21 R(10,15) 1.5017 calculate D2E/DX2 analytically ! ! R22 R(11,16) 1.5001 calculate D2E/DX2 analytically ! ! R23 R(12,17) 1.098 calculate D2E/DX2 analytically ! ! R24 R(12,18) 1.102 calculate D2E/DX2 analytically ! ! R25 R(12,19) 1.1038 calculate D2E/DX2 analytically ! ! R26 R(13,20) 1.1012 calculate D2E/DX2 analytically ! ! R27 R(13,21) 1.1032 calculate D2E/DX2 analytically ! ! R28 R(13,22) 1.099 calculate D2E/DX2 analytically ! ! R29 R(14,23) 1.0993 calculate D2E/DX2 analytically ! ! R30 R(14,24) 1.0993 calculate D2E/DX2 analytically ! ! R31 R(14,25) 1.1021 calculate D2E/DX2 analytically ! ! R32 R(15,26) 1.1012 calculate D2E/DX2 analytically ! ! R33 R(15,27) 1.099 calculate D2E/DX2 analytically ! ! R34 R(15,28) 1.1032 calculate D2E/DX2 analytically ! ! R35 R(16,29) 1.102 calculate D2E/DX2 analytically ! ! R36 R(16,30) 1.098 calculate D2E/DX2 analytically ! ! R37 R(16,31) 1.1038 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 102.9943 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 106.2111 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 109.162 calculate D2E/DX2 analytically ! ! A4 A(2,1,8) 141.4301 calculate D2E/DX2 analytically ! ! A5 A(2,1,9) 125.0573 calculate D2E/DX2 analytically ! ! A6 A(2,1,10) 89.3273 calculate D2E/DX2 analytically ! ! A7 A(2,1,11) 82.8965 calculate D2E/DX2 analytically ! ! A8 A(5,1,6) 106.2089 calculate D2E/DX2 analytically ! ! A9 A(5,1,7) 82.8792 calculate D2E/DX2 analytically ! ! A10 A(5,1,8) 89.3256 calculate D2E/DX2 analytically ! ! A11 A(5,1,9) 125.0613 calculate D2E/DX2 analytically ! ! A12 A(5,1,10) 141.4106 calculate D2E/DX2 analytically ! ! A13 A(5,1,11) 109.1364 calculate D2E/DX2 analytically ! ! A14 A(6,1,7) 140.3068 calculate D2E/DX2 analytically ! ! A15 A(6,1,8) 105.0243 calculate D2E/DX2 analytically ! ! A16 A(6,1,9) 86.0357 calculate D2E/DX2 analytically ! ! A17 A(6,1,10) 105.0446 calculate D2E/DX2 analytically ! ! A18 A(6,1,11) 140.3246 calculate D2E/DX2 analytically ! ! A19 A(7,1,9) 59.0019 calculate D2E/DX2 analytically ! ! A20 A(7,1,10) 58.5692 calculate D2E/DX2 analytically ! ! A21 A(8,1,10) 60.9254 calculate D2E/DX2 analytically ! ! A22 A(8,1,11) 58.5705 calculate D2E/DX2 analytically ! ! A23 A(9,1,11) 59.0024 calculate D2E/DX2 analytically ! ! A24 A(1,2,3) 122.154 calculate D2E/DX2 analytically ! ! A25 A(2,3,32) 103.7301 calculate D2E/DX2 analytically ! ! A26 A(5,4,32) 103.7305 calculate D2E/DX2 analytically ! ! A27 A(1,5,4) 122.1528 calculate D2E/DX2 analytically ! ! A28 A(1,7,12) 126.7107 calculate D2E/DX2 analytically ! ! A29 A(8,7,11) 108.6469 calculate D2E/DX2 analytically ! ! A30 A(8,7,12) 126.4724 calculate D2E/DX2 analytically ! ! A31 A(11,7,12) 124.8626 calculate D2E/DX2 analytically ! ! A32 A(1,8,13) 123.4069 calculate D2E/DX2 analytically ! ! A33 A(7,8,9) 107.1083 calculate D2E/DX2 analytically ! ! A34 A(7,8,13) 125.1144 calculate D2E/DX2 analytically ! ! A35 A(9,8,13) 127.3463 calculate D2E/DX2 analytically ! ! A36 A(1,9,14) 118.649 calculate D2E/DX2 analytically ! ! A37 A(8,9,10) 108.22 calculate D2E/DX2 analytically ! ! A38 A(8,9,14) 125.8602 calculate D2E/DX2 analytically ! ! A39 A(10,9,14) 125.8693 calculate D2E/DX2 analytically ! ! A40 A(1,10,15) 123.4123 calculate D2E/DX2 analytically ! ! A41 A(9,10,11) 107.1092 calculate D2E/DX2 analytically ! ! A42 A(9,10,15) 127.3506 calculate D2E/DX2 analytically ! ! A43 A(11,10,15) 125.1092 calculate D2E/DX2 analytically ! ! A44 A(1,11,16) 126.7033 calculate D2E/DX2 analytically ! ! A45 A(7,11,10) 108.6472 calculate D2E/DX2 analytically ! ! A46 A(7,11,16) 124.8775 calculate D2E/DX2 analytically ! ! A47 A(10,11,16) 126.4571 calculate D2E/DX2 analytically ! ! A48 A(7,12,17) 111.7659 calculate D2E/DX2 analytically ! ! A49 A(7,12,18) 111.1838 calculate D2E/DX2 analytically ! ! A50 A(7,12,19) 109.134 calculate D2E/DX2 analytically ! ! A51 A(17,12,18) 108.2643 calculate D2E/DX2 analytically ! ! A52 A(17,12,19) 108.3893 calculate D2E/DX2 analytically ! ! A53 A(18,12,19) 107.9916 calculate D2E/DX2 analytically ! ! A54 A(8,13,20) 110.9069 calculate D2E/DX2 analytically ! ! A55 A(8,13,21) 110.4445 calculate D2E/DX2 analytically ! ! A56 A(8,13,22) 111.3785 calculate D2E/DX2 analytically ! ! A57 A(20,13,21) 107.6337 calculate D2E/DX2 analytically ! ! A58 A(20,13,22) 108.2093 calculate D2E/DX2 analytically ! ! A59 A(21,13,22) 108.136 calculate D2E/DX2 analytically ! ! A60 A(9,14,23) 111.1882 calculate D2E/DX2 analytically ! ! A61 A(9,14,24) 111.1844 calculate D2E/DX2 analytically ! ! A62 A(9,14,25) 109.9712 calculate D2E/DX2 analytically ! ! A63 A(23,14,24) 107.8027 calculate D2E/DX2 analytically ! ! A64 A(23,14,25) 108.2947 calculate D2E/DX2 analytically ! ! A65 A(24,14,25) 108.2939 calculate D2E/DX2 analytically ! ! A66 A(10,15,26) 110.9112 calculate D2E/DX2 analytically ! ! A67 A(10,15,27) 111.3788 calculate D2E/DX2 analytically ! ! A68 A(10,15,28) 110.4405 calculate D2E/DX2 analytically ! ! A69 A(26,15,27) 108.2141 calculate D2E/DX2 analytically ! ! A70 A(26,15,28) 107.6271 calculate D2E/DX2 analytically ! ! A71 A(27,15,28) 108.1371 calculate D2E/DX2 analytically ! ! A72 A(11,16,29) 111.1886 calculate D2E/DX2 analytically ! ! A73 A(11,16,30) 111.7581 calculate D2E/DX2 analytically ! ! A74 A(11,16,31) 109.1386 calculate D2E/DX2 analytically ! ! A75 A(29,16,30) 108.2642 calculate D2E/DX2 analytically ! ! A76 A(29,16,31) 107.9913 calculate D2E/DX2 analytically ! ! A77 A(30,16,31) 108.3882 calculate D2E/DX2 analytically ! ! A78 A(3,32,4) 101.1859 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -4.2936 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,3) 107.1405 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -91.1697 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -109.9584 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) -156.1949 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,3) -147.3781 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -112.3696 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,4) 4.2952 calculate D2E/DX2 analytically ! ! D9 D(6,1,5,4) -107.1405 calculate D2E/DX2 analytically ! ! D10 D(7,1,5,4) 112.394 calculate D2E/DX2 analytically ! ! D11 D(8,1,5,4) 147.4 calculate D2E/DX2 analytically ! ! D12 D(9,1,5,4) 156.195 calculate D2E/DX2 analytically ! ! D13 D(10,1,5,4) 109.9513 calculate D2E/DX2 analytically ! ! D14 D(11,1,5,4) 91.1847 calculate D2E/DX2 analytically ! ! D15 D(2,1,7,12) 80.8467 calculate D2E/DX2 analytically ! ! D16 D(5,1,7,12) -20.4847 calculate D2E/DX2 analytically ! ! D17 D(6,1,7,12) -127.3396 calculate D2E/DX2 analytically ! ! D18 D(9,1,7,12) -159.1123 calculate D2E/DX2 analytically ! ! D19 D(10,1,7,12) 157.73 calculate D2E/DX2 analytically ! ! D20 D(2,1,8,13) 155.5139 calculate D2E/DX2 analytically ! ! D21 D(5,1,8,13) 45.2763 calculate D2E/DX2 analytically ! ! D22 D(6,1,8,13) -61.3352 calculate D2E/DX2 analytically ! ! D23 D(10,1,8,13) -160.4419 calculate D2E/DX2 analytically ! ! D24 D(11,1,8,13) 158.3183 calculate D2E/DX2 analytically ! ! D25 D(2,1,9,14) -107.038 calculate D2E/DX2 analytically ! ! D26 D(5,1,9,14) 107.0642 calculate D2E/DX2 analytically ! ! D27 D(6,1,9,14) 0.0142 calculate D2E/DX2 analytically ! ! D28 D(7,1,9,14) 160.3138 calculate D2E/DX2 analytically ! ! D29 D(11,1,9,14) -160.3239 calculate D2E/DX2 analytically ! ! D30 D(2,1,10,15) -45.2407 calculate D2E/DX2 analytically ! ! D31 D(5,1,10,15) -155.4718 calculate D2E/DX2 analytically ! ! D32 D(6,1,10,15) 61.3749 calculate D2E/DX2 analytically ! ! D33 D(7,1,10,15) -158.3127 calculate D2E/DX2 analytically ! ! D34 D(8,1,10,15) 160.4474 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,16) 20.4903 calculate D2E/DX2 analytically ! ! D36 D(5,1,11,16) -80.8482 calculate D2E/DX2 analytically ! ! D37 D(6,1,11,16) 127.374 calculate D2E/DX2 analytically ! ! D38 D(8,1,11,16) -157.7482 calculate D2E/DX2 analytically ! ! D39 D(9,1,11,16) 159.0934 calculate D2E/DX2 analytically ! ! D40 D(1,2,3,32) 42.0317 calculate D2E/DX2 analytically ! ! D41 D(2,3,32,4) -83.0808 calculate D2E/DX2 analytically ! ! D42 D(32,4,5,1) -42.0343 calculate D2E/DX2 analytically ! ! D43 D(5,4,32,3) 83.0831 calculate D2E/DX2 analytically ! ! D44 D(11,7,8,9) 3.1588 calculate D2E/DX2 analytically ! ! D45 D(11,7,8,13) 176.078 calculate D2E/DX2 analytically ! ! D46 D(12,7,8,9) -175.3445 calculate D2E/DX2 analytically ! ! D47 D(12,7,8,13) -2.4253 calculate D2E/DX2 analytically ! ! D48 D(8,7,11,10) -0.0062 calculate D2E/DX2 analytically ! ! D49 D(8,7,11,16) -178.5382 calculate D2E/DX2 analytically ! ! D50 D(12,7,11,10) 178.527 calculate D2E/DX2 analytically ! ! D51 D(12,7,11,16) -0.0051 calculate D2E/DX2 analytically ! ! D52 D(1,7,12,17) 71.5969 calculate D2E/DX2 analytically ! ! D53 D(1,7,12,18) -49.5114 calculate D2E/DX2 analytically ! ! D54 D(1,7,12,19) -168.5299 calculate D2E/DX2 analytically ! ! D55 D(8,7,12,17) -15.5123 calculate D2E/DX2 analytically ! ! D56 D(8,7,12,18) -136.6205 calculate D2E/DX2 analytically ! ! D57 D(8,7,12,19) 104.3609 calculate D2E/DX2 analytically ! ! D58 D(11,7,12,17) 166.2161 calculate D2E/DX2 analytically ! ! D59 D(11,7,12,18) 45.1079 calculate D2E/DX2 analytically ! ! D60 D(11,7,12,19) -73.9107 calculate D2E/DX2 analytically ! ! D61 D(7,8,9,10) -5.1034 calculate D2E/DX2 analytically ! ! D62 D(7,8,9,14) 177.3648 calculate D2E/DX2 analytically ! ! D63 D(13,8,9,10) -177.8164 calculate D2E/DX2 analytically ! ! D64 D(13,8,9,14) 4.6518 calculate D2E/DX2 analytically ! ! D65 D(1,8,13,20) -54.1328 calculate D2E/DX2 analytically ! ! D66 D(1,8,13,21) -173.3737 calculate D2E/DX2 analytically ! ! D67 D(1,8,13,22) 66.4492 calculate D2E/DX2 analytically ! ! D68 D(7,8,13,20) 44.0601 calculate D2E/DX2 analytically ! ! D69 D(7,8,13,21) -75.1808 calculate D2E/DX2 analytically ! ! D70 D(7,8,13,22) 164.642 calculate D2E/DX2 analytically ! ! D71 D(9,8,13,20) -144.4624 calculate D2E/DX2 analytically ! ! D72 D(9,8,13,21) 96.2966 calculate D2E/DX2 analytically ! ! D73 D(9,8,13,22) -23.8805 calculate D2E/DX2 analytically ! ! D74 D(8,9,10,11) 5.0997 calculate D2E/DX2 analytically ! ! D75 D(8,9,10,15) 177.8118 calculate D2E/DX2 analytically ! ! D76 D(14,9,10,11) -177.3688 calculate D2E/DX2 analytically ! ! D77 D(14,9,10,15) -4.6568 calculate D2E/DX2 analytically ! ! D78 D(1,9,14,23) 60.069 calculate D2E/DX2 analytically ! ! D79 D(1,9,14,24) -60.0571 calculate D2E/DX2 analytically ! ! D80 D(1,9,14,25) -179.9924 calculate D2E/DX2 analytically ! ! D81 D(8,9,14,23) 148.6184 calculate D2E/DX2 analytically ! ! D82 D(8,9,14,24) 28.4923 calculate D2E/DX2 analytically ! ! D83 D(8,9,14,25) -91.443 calculate D2E/DX2 analytically ! ! D84 D(10,9,14,23) -28.4881 calculate D2E/DX2 analytically ! ! D85 D(10,9,14,24) -148.6142 calculate D2E/DX2 analytically ! ! D86 D(10,9,14,25) 91.4505 calculate D2E/DX2 analytically ! ! D87 D(9,10,11,7) -3.1489 calculate D2E/DX2 analytically ! ! D88 D(9,10,11,16) 175.3538 calculate D2E/DX2 analytically ! ! D89 D(15,10,11,7) -176.0679 calculate D2E/DX2 analytically ! ! D90 D(15,10,11,16) 2.4348 calculate D2E/DX2 analytically ! ! D91 D(1,10,15,26) 53.9845 calculate D2E/DX2 analytically ! ! D92 D(1,10,15,27) -66.6066 calculate D2E/DX2 analytically ! ! D93 D(1,10,15,28) 173.2174 calculate D2E/DX2 analytically ! ! D94 D(9,10,15,26) 144.3196 calculate D2E/DX2 analytically ! ! D95 D(9,10,15,27) 23.7285 calculate D2E/DX2 analytically ! ! D96 D(9,10,15,28) -96.4476 calculate D2E/DX2 analytically ! ! D97 D(11,10,15,26) -44.2035 calculate D2E/DX2 analytically ! ! D98 D(11,10,15,27) -164.7946 calculate D2E/DX2 analytically ! ! D99 D(11,10,15,28) 75.0293 calculate D2E/DX2 analytically ! ! D100 D(1,11,16,29) 49.5169 calculate D2E/DX2 analytically ! ! D101 D(1,11,16,30) -71.5892 calculate D2E/DX2 analytically ! ! D102 D(1,11,16,31) 168.5408 calculate D2E/DX2 analytically ! ! D103 D(7,11,16,29) -45.1144 calculate D2E/DX2 analytically ! ! D104 D(7,11,16,30) -166.2204 calculate D2E/DX2 analytically ! ! D105 D(7,11,16,31) 73.9096 calculate D2E/DX2 analytically ! ! D106 D(10,11,16,29) 136.615 calculate D2E/DX2 analytically ! ! D107 D(10,11,16,30) 15.509 calculate D2E/DX2 analytically ! ! D108 D(10,11,16,31) -104.361 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 75 0 1.153097 -2.264327 10.883253 2 16 0 1.237140 0.003843 11.273870 3 16 0 3.014084 1.091817 11.127991 4 16 0 4.816566 -1.317211 10.198402 5 16 0 3.300597 -2.753770 10.209674 6 8 0 0.953345 -2.998743 12.398944 7 6 0 0.649593 -2.653541 8.525716 8 6 0 0.354266 -3.804324 9.362585 9 6 0 -0.712805 -3.417871 10.254937 10 6 0 -0.984601 -2.014538 10.052465 11 6 0 -0.157315 -1.574767 8.941586 12 6 0 1.619498 -2.607936 7.382196 13 6 0 0.943244 -5.174467 9.186372 14 6 0 -1.382183 -4.306856 11.261814 15 6 0 -2.041093 -1.184983 10.723965 16 6 0 -0.169126 -0.216790 8.304255 17 1 0 2.302798 -3.467320 7.393356 18 1 0 2.223182 -1.686332 7.408553 19 1 0 1.058806 -2.621177 6.431447 20 1 0 2.025583 -5.114977 8.992613 21 1 0 0.477594 -5.686507 8.327285 22 1 0 0.787920 -5.795240 10.079854 23 1 0 -1.715902 -3.733505 12.138367 24 1 0 -0.698983 -5.092591 11.614365 25 1 0 -2.262722 -4.791388 10.809654 26 1 0 -1.680348 -0.160423 10.904791 27 1 0 -2.338764 -1.619590 11.688470 28 1 0 -2.939052 -1.115423 10.086878 29 1 0 0.855053 0.142841 8.113997 30 1 0 -0.682538 0.523145 8.932342 31 1 0 -0.695077 -0.276196 7.335584 32 16 0 3.902551 0.344688 9.453167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.303093 0.000000 3 S 3.845370 2.088660 0.000000 4 S 3.845394 3.964102 3.149047 0.000000 5 S 2.303263 3.604830 3.964081 2.088538 0.000000 6 O 1.696050 3.218983 4.753382 4.753358 3.219084 7 C 2.441923 3.867719 5.137155 4.684796 3.142225 8 C 2.306979 4.351392 5.844954 5.176528 3.240693 9 C 2.281892 4.068001 5.915168 5.915227 4.068227 10 C 2.307023 3.240652 5.176454 5.844750 4.351333 11 C 2.441873 3.142620 4.684955 5.136673 3.867202 12 C 3.548662 4.702415 5.446469 4.451767 3.292718 13 C 3.375257 5.590968 6.879286 5.559249 3.530444 14 C 3.277632 5.044117 6.963529 6.963714 5.044552 15 C 3.375383 3.530229 5.558945 6.879040 5.590997 16 C 3.548508 3.293156 4.451827 5.445717 4.701687 17 H 3.866315 5.314413 5.936258 4.337082 3.071873 18 H 3.681400 4.332395 4.709337 3.826898 3.185361 19 H 4.467081 5.511042 6.298171 5.478233 4.395248 20 H 3.530150 5.659337 6.637866 4.864826 2.946556 21 H 4.324418 6.452856 7.760374 6.435721 4.484828 22 H 3.639526 5.937746 7.313409 6.024681 3.947269 23 H 3.459039 4.841031 6.832083 7.230151 5.463057 24 H 3.458873 5.462431 7.229822 6.832256 4.841475 25 H 4.249620 5.954727 7.909370 7.909479 5.955030 26 H 3.529205 2.945325 4.863704 6.636794 5.658485 27 H 3.641037 3.948989 6.026511 7.315086 5.939326 28 H 4.324336 4.483557 6.433946 7.759044 6.452324 29 H 3.681314 3.185923 3.827026 4.708512 4.331617 30 H 3.865955 3.072066 4.336966 5.935483 5.313672 31 H 4.467031 4.395677 5.478292 6.297432 5.510370 32 S 4.051124 3.245852 2.037796 2.037819 3.245781 6 7 8 9 10 6 O 0.000000 7 C 3.900426 0.000000 8 C 3.198020 1.453228 0.000000 9 C 2.747451 2.330351 1.443703 0.000000 10 C 3.198477 2.325915 2.339195 1.443680 0.000000 11 C 3.900589 1.409895 2.325915 2.330342 1.453222 12 C 5.075850 1.500144 2.637063 3.787912 3.776744 13 C 3.880013 2.622550 1.501745 2.640068 3.801560 14 C 2.908422 3.787849 2.621996 1.500720 2.622082 15 C 3.880971 3.772103 3.801585 2.640100 1.501749 16 C 5.075990 2.580136 3.776824 3.787832 2.636880 17 H 5.205429 2.162767 2.790737 4.157518 4.470842 18 H 5.314030 2.158641 3.434674 4.440738 4.169876 19 H 5.980359 2.134119 3.238485 4.288636 4.201820 20 H 4.151052 2.858323 2.155921 3.460116 4.449407 21 H 4.901920 3.044313 2.151666 3.206181 4.312495 22 H 3.636748 3.507813 2.160157 2.816862 4.175678 23 H 2.780765 4.451196 3.463463 2.157113 2.800114 24 H 2.780279 4.160214 2.799907 2.157064 3.463455 25 H 4.010300 4.274149 3.149116 2.143946 3.149258 26 H 4.150288 4.159840 4.449277 3.459685 2.155984 27 H 3.639343 4.472398 4.175549 2.816483 2.160151 28 H 4.903397 4.204927 4.312856 3.207131 2.151621 29 H 5.314130 2.833987 4.170117 4.440774 3.434570 30 H 5.205491 3.468610 4.470689 4.157136 2.790297 31 H 5.980566 2.979316 4.202088 4.288713 3.238379 32 S 5.343589 4.520097 5.460113 6.008427 5.459795 11 12 13 14 15 11 C 0.000000 12 C 2.579961 0.000000 13 C 3.772134 3.209276 0.000000 14 C 3.787884 5.191132 3.235401 0.000000 15 C 2.622485 5.156758 5.214063 3.235666 0.000000 16 C 1.500144 3.125211 5.156943 5.191079 3.208841 17 H 3.468563 1.097982 2.824472 5.408223 5.930549 18 H 2.833621 1.102036 4.118977 5.891810 5.424699 19 H 2.979047 1.103845 3.757959 5.668543 5.486141 20 H 4.159416 3.007259 1.101154 4.173153 5.914414 21 H 4.205577 3.416832 1.103198 3.738137 5.687845 22 H 4.472305 4.257675 1.098998 2.884729 5.447262 23 H 4.160379 5.917176 4.226311 1.099293 2.932789 24 H 4.451095 5.427719 2.932365 1.099289 4.226520 25 H 4.274233 5.620193 3.613864 1.102075 3.614225 26 H 2.859051 5.411837 5.914123 4.172442 1.101163 27 H 3.508005 5.932003 5.446946 2.884178 1.098981 28 H 3.043148 5.506658 5.688495 3.740262 1.103200 29 H 2.158696 2.947318 5.425084 5.891840 4.118582 30 H 2.162679 4.184016 5.930471 5.407851 2.823701 31 H 2.134178 3.285794 5.486581 5.668652 3.757496 32 S 4.519794 4.268400 6.268154 7.268870 6.267514 16 17 18 19 20 16 C 0.000000 17 H 4.184028 0.000000 18 H 2.947028 1.782832 0.000000 19 H 3.285772 1.785705 1.784501 0.000000 20 H 5.411360 2.312843 3.782050 3.703143 0.000000 21 H 5.507865 3.021322 4.460107 3.650788 1.779208 22 H 5.931930 3.864109 5.106756 4.843442 1.782319 23 H 5.427727 6.223820 6.486791 6.442454 5.079660 24 H 5.917011 5.428546 6.150652 6.005027 3.781184 25 H 5.620242 5.853907 6.429013 5.908558 4.668609 26 H 3.008282 6.255494 5.457988 5.793883 6.475953 27 H 4.257709 6.588338 6.255677 6.339001 6.207488 28 H 3.414349 6.345350 5.843632 5.622485 6.468497 29 H 1.102032 3.955825 2.390670 3.242265 5.457725 30 H 1.097994 5.215795 3.955620 4.378757 6.255076 31 H 1.103846 4.378798 3.241920 3.064720 5.793233 32 S 4.267764 4.618813 3.335531 5.100395 5.791637 21 22 23 24 25 21 H 0.000000 22 H 1.783150 0.000000 23 H 4.811443 3.841529 0.000000 24 H 3.541464 2.249293 1.776462 0.000000 25 H 3.804303 3.293439 1.784267 1.784254 0.000000 26 H 6.468219 6.206773 3.780198 5.078667 4.668410 27 H 5.980739 5.458924 2.249223 3.841369 3.292173 28 H 5.971971 5.982562 3.543877 4.813418 3.806908 29 H 5.845448 6.255390 6.150726 6.486706 6.429130 30 H 6.346005 6.587945 5.428215 6.223344 5.853678 31 H 5.624064 6.339570 6.005148 6.442488 5.908776 32 S 7.026610 6.913203 7.443721 7.443715 8.138178 26 27 28 29 30 26 H 0.000000 27 H 1.782367 0.000000 28 H 1.779142 1.783151 0.000000 29 H 3.782692 5.107199 4.457659 0.000000 30 H 2.313751 3.864018 3.018231 1.782836 0.000000 31 H 3.704511 4.842935 3.648197 1.784494 1.785703 32 S 5.790606 6.914404 7.024319 3.334871 4.618024 31 32 31 H 0.000000 32 S 5.099788 0.000000 Stoichiometry C10H15OReS5 Framework group C1[X(C10H15OReS5)] Deg. of freedom 90 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 75 0 -0.482166 -0.000075 -0.583949 2 16 0 0.945968 -1.802398 -0.456271 3 16 0 3.021483 -1.574476 -0.403446 4 16 0 3.021391 1.574570 -0.403295 5 16 0 0.945990 1.802431 -0.456035 6 8 0 -1.104549 0.000050 -2.161676 7 6 0 -1.086499 0.705286 1.674421 8 6 0 -2.026777 1.169575 0.668348 9 6 0 -2.657677 -0.000253 0.104660 10 6 0 -2.026471 -1.169619 0.668905 11 6 0 -1.086252 -0.704608 1.674692 12 6 0 -0.269464 1.563104 2.594766 13 6 0 -2.379720 2.606883 0.413757 14 6 0 -3.741073 -0.000531 -0.933808 15 6 0 -2.379007 -2.607179 0.415154 16 6 0 -0.268983 -1.562106 2.595127 17 1 0 -0.241988 2.608372 2.259765 18 1 0 0.767143 1.195864 2.665923 19 1 0 -0.712024 1.532896 3.605559 20 1 0 -1.477468 3.238116 0.408750 21 1 0 -3.048152 2.985603 1.205474 22 1 0 -2.889752 2.729148 -0.552014 23 1 0 -3.673901 -0.888886 -1.577826 24 1 0 -3.673939 0.887576 -1.578163 25 1 0 -4.729563 -0.000450 -0.446514 26 1 0 -1.476356 -3.237836 0.407905 27 1 0 -2.891457 -2.729775 -0.549276 28 1 0 -3.045105 -2.986366 1.208615 29 1 0 0.767611 -1.194806 2.666089 30 1 0 -0.241500 -2.607423 2.260243 31 1 0 -0.711385 -1.531824 3.605988 32 16 0 3.303180 -0.000021 0.859229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4186736 0.2340559 0.2130897 Standard basis: def2TZVPP (5D, 7F) There are 932 symmetry adapted cartesian basis functions of A symmetry. There are 817 symmetry adapted basis functions of A symmetry. 817 basis functions, 1261 primitive gaussians, 932 cartesian basis functions 89 alpha electrons 89 beta electrons nuclear repulsion energy 2291.3729533519 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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= 32. 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= 44253 NPrTT= 125227 LenC2= 39980 LenP2D= 83395. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 817 RedAO= T EigKep= 5.43D-06 NBF= 817 NBsUse= 817 1.00D-06 EigRej= -1.00D+00 NBFU= 817 Defaulting to unpruned grid for atomic number 75. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 20766483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 504. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1386 764. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 504. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1616 261. Error on total polarization charges = 0.01954 SCF Done: E(RMN15L) = -2534.03398221 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0240 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 817 NBasis= 817 NAE= 89 NBE= 89 NFC= 0 NFV= 0 NROrb= 817 NOA= 89 NOB= 89 NVA= 728 NVB= 728 **** Warning!!: The largest alpha MO coefficient is 0.73145018D+02 **** Warning!!: The smallest alpha delta epsilon is 0.85784134D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39980 LenP2D= 83395. LDataN: DoStor=T MaxTD1=10 Len= 848 Number of processors reduced to 37 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 33 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. 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=11111111111111111111111111111111 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 75. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.54D-14 1.01D-09 XBig12= 7.07D+02 9.51D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.54D-14 1.01D-09 XBig12= 3.40D+02 3.26D+00. 96 vectors produced by pass 2 Test12= 6.54D-14 1.01D-09 XBig12= 1.17D+01 3.33D-01. 96 vectors produced by pass 3 Test12= 6.54D-14 1.01D-09 XBig12= 1.39D-01 3.88D-02. 96 vectors produced by pass 4 Test12= 6.54D-14 1.01D-09 XBig12= 5.68D-04 1.75D-03. 96 vectors produced by pass 5 Test12= 6.54D-14 1.01D-09 XBig12= 2.64D-06 1.17D-04. 52 vectors produced by pass 6 Test12= 6.54D-14 1.01D-09 XBig12= 7.29D-09 5.50D-06. 7 vectors produced by pass 7 Test12= 6.54D-14 1.01D-09 XBig12= 2.90D-11 4.02D-07. 3 vectors produced by pass 8 Test12= 6.54D-14 1.01D-09 XBig12= 7.61D-14 1.72D-08. 1 vectors produced by pass 9 Test12= 6.54D-14 1.01D-09 XBig12= 2.95D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 639 with 99 vectors. Isotropic polarizability for W= 0.000000 380.61 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.64053 -88.62614 -88.62612 -88.60273 -88.60272 Alpha occ. eigenvalues -- -19.07894 -10.18773 -10.18655 -10.18651 -10.18219 Alpha occ. eigenvalues -- -10.18179 -10.14943 -10.14943 -10.14892 -10.14674 Alpha occ. eigenvalues -- -10.14673 -7.97323 -7.95996 -7.95996 -7.93737 Alpha occ. eigenvalues -- -7.93736 -5.91443 -5.90981 -5.90134 -5.90111 Alpha occ. eigenvalues -- -5.90111 -5.89646 -5.89646 -5.88806 -5.88806 Alpha occ. eigenvalues -- -5.87881 -5.87880 -5.87089 -5.87089 -5.86790 Alpha occ. eigenvalues -- -5.86789 -3.26312 -1.84220 -1.81136 -1.80221 Alpha occ. eigenvalues -- -0.96833 -0.92552 -0.82865 -0.80233 -0.79819 Alpha occ. eigenvalues -- -0.76063 -0.73086 -0.72692 -0.72144 -0.69891 Alpha occ. eigenvalues -- -0.63518 -0.63316 -0.62101 -0.55972 -0.52368 Alpha occ. eigenvalues -- -0.52280 -0.46939 -0.45998 -0.43153 -0.43152 Alpha occ. eigenvalues -- -0.42387 -0.42289 -0.41669 -0.40891 -0.39611 Alpha occ. eigenvalues -- -0.39513 -0.39333 -0.38685 -0.38617 -0.38101 Alpha occ. eigenvalues -- -0.37982 -0.37131 -0.36892 -0.36777 -0.36472 Alpha occ. eigenvalues -- -0.34839 -0.34511 -0.33530 -0.33417 -0.31400 Alpha occ. eigenvalues -- -0.31183 -0.29728 -0.26671 -0.26059 -0.25667 Alpha occ. eigenvalues -- -0.25004 -0.21373 -0.20059 -0.19607 Alpha virt. eigenvalues -- -0.11029 -0.10251 -0.06663 -0.05038 -0.04701 Alpha virt. eigenvalues -- -0.03467 -0.02886 -0.00255 0.00686 0.02072 Alpha virt. eigenvalues -- 0.02353 0.04273 0.04960 0.05837 0.06771 Alpha virt. eigenvalues -- 0.07681 0.07889 0.08472 0.09434 0.09519 Alpha virt. eigenvalues -- 0.09705 0.11594 0.12525 0.12583 0.13080 Alpha virt. eigenvalues -- 0.13140 0.13286 0.14261 0.15077 0.15080 Alpha virt. eigenvalues -- 0.15411 0.15596 0.16334 0.16546 0.16634 Alpha virt. eigenvalues -- 0.17082 0.18615 0.18914 0.18917 0.19671 Alpha virt. eigenvalues -- 0.20482 0.20622 0.20823 0.21094 0.21194 Alpha virt. eigenvalues -- 0.23050 0.23163 0.23957 0.24956 0.24974 Alpha virt. eigenvalues -- 0.25460 0.25519 0.25888 0.26541 0.27507 Alpha virt. eigenvalues -- 0.27844 0.28327 0.29516 0.29929 0.30276 Alpha virt. eigenvalues -- 0.30498 0.31108 0.31762 0.31878 0.33181 Alpha virt. eigenvalues -- 0.33708 0.34412 0.35185 0.35258 0.35571 Alpha virt. eigenvalues -- 0.36425 0.36591 0.37010 0.37577 0.37595 Alpha virt. eigenvalues -- 0.39067 0.40020 0.40357 0.41230 0.41317 Alpha virt. eigenvalues -- 0.42192 0.42317 0.42546 0.42738 0.43156 Alpha virt. eigenvalues -- 0.43630 0.44096 0.44589 0.44739 0.45327 Alpha virt. eigenvalues -- 0.45616 0.46003 0.46796 0.47021 0.47345 Alpha virt. eigenvalues -- 0.48444 0.48729 0.49639 0.49952 0.50320 Alpha virt. eigenvalues -- 0.50463 0.50730 0.51584 0.52316 0.52676 Alpha virt. eigenvalues -- 0.52798 0.53987 0.54416 0.55241 0.56237 Alpha virt. eigenvalues -- 0.56813 0.56891 0.56904 0.58437 0.58541 Alpha virt. eigenvalues -- 0.59163 0.59233 0.60117 0.61149 0.61777 Alpha virt. eigenvalues -- 0.62254 0.63309 0.63757 0.63930 0.65513 Alpha virt. eigenvalues -- 0.65832 0.66751 0.67498 0.68574 0.68718 Alpha virt. eigenvalues -- 0.69798 0.69818 0.71088 0.71929 0.72021 Alpha virt. eigenvalues -- 0.72609 0.73536 0.74384 0.74915 0.75111 Alpha virt. eigenvalues -- 0.77078 0.77840 0.78379 0.80269 0.81301 Alpha virt. eigenvalues -- 0.81919 0.82148 0.83928 0.84994 0.85513 Alpha virt. eigenvalues -- 0.86534 0.87591 0.88503 0.89068 0.89874 Alpha virt. eigenvalues -- 0.90051 0.91389 0.92149 0.93083 0.93098 Alpha virt. eigenvalues -- 0.94575 0.95267 0.95933 0.96469 0.96781 Alpha virt. eigenvalues -- 0.97820 0.99313 0.99348 1.00775 1.01104 Alpha virt. eigenvalues -- 1.01904 1.02351 1.03862 1.04819 1.05880 Alpha virt. eigenvalues -- 1.05898 1.06004 1.06645 1.08001 1.08837 Alpha virt. eigenvalues -- 1.09523 1.09945 1.10354 1.11467 1.13006 Alpha virt. eigenvalues -- 1.13157 1.13494 1.13549 1.14924 1.17096 Alpha virt. eigenvalues -- 1.17504 1.18904 1.19861 1.20846 1.21089 Alpha virt. eigenvalues -- 1.22149 1.23029 1.23328 1.24840 1.25552 Alpha virt. eigenvalues -- 1.25718 1.27670 1.28187 1.29090 1.29164 Alpha virt. eigenvalues -- 1.30066 1.32266 1.32476 1.33589 1.33994 Alpha virt. eigenvalues -- 1.35207 1.35331 1.37003 1.37163 1.38501 Alpha virt. eigenvalues -- 1.38893 1.40930 1.41001 1.43015 1.43278 Alpha virt. eigenvalues -- 1.44626 1.45847 1.46119 1.47039 1.47549 Alpha virt. eigenvalues -- 1.48058 1.48576 1.49302 1.50032 1.51029 Alpha virt. eigenvalues -- 1.51143 1.51386 1.51525 1.52347 1.53543 Alpha virt. eigenvalues -- 1.54336 1.54613 1.54786 1.54853 1.56501 Alpha virt. eigenvalues -- 1.56714 1.57078 1.57478 1.57862 1.58549 Alpha virt. eigenvalues -- 1.58623 1.58814 1.59276 1.59804 1.59919 Alpha virt. eigenvalues -- 1.60557 1.60974 1.62128 1.62196 1.62864 Alpha virt. eigenvalues -- 1.63207 1.63589 1.63927 1.64337 1.66060 Alpha virt. eigenvalues -- 1.66350 1.66565 1.66987 1.67107 1.67484 Alpha virt. eigenvalues -- 1.67719 1.69067 1.69518 1.70474 1.70684 Alpha virt. eigenvalues -- 1.71791 1.72023 1.72272 1.72636 1.73259 Alpha virt. eigenvalues -- 1.73635 1.75094 1.75450 1.75903 1.77051 Alpha virt. eigenvalues -- 1.77147 1.77910 1.78084 1.79430 1.80221 Alpha virt. eigenvalues -- 1.80623 1.81855 1.83080 1.83155 1.83947 Alpha virt. eigenvalues -- 1.84580 1.85428 1.85912 1.86424 1.87518 Alpha virt. eigenvalues -- 1.87936 1.88093 1.90711 1.90748 1.91321 Alpha virt. eigenvalues -- 1.91747 1.93608 1.94896 1.95049 1.95648 Alpha virt. eigenvalues -- 1.97008 1.97358 1.98146 1.99672 1.99974 Alpha virt. eigenvalues -- 2.00726 2.01762 2.02241 2.02433 2.03081 Alpha virt. eigenvalues -- 2.04363 2.04842 2.05327 2.07912 2.09839 Alpha virt. eigenvalues -- 2.10260 2.11180 2.12661 2.12679 2.13830 Alpha virt. eigenvalues -- 2.14009 2.17081 2.17136 2.18007 2.19974 Alpha virt. eigenvalues -- 2.20390 2.20993 2.22292 2.23724 2.25083 Alpha virt. eigenvalues -- 2.25921 2.27697 2.30114 2.30295 2.33651 Alpha virt. eigenvalues -- 2.33917 2.34923 2.35589 2.36629 2.38033 Alpha virt. eigenvalues -- 2.39648 2.40313 2.41103 2.44037 2.44936 Alpha virt. eigenvalues -- 2.46067 2.47004 2.47014 2.49582 2.51042 Alpha virt. eigenvalues -- 2.51777 2.52060 2.53049 2.53160 2.53916 Alpha virt. eigenvalues -- 2.54104 2.55975 2.57412 2.59138 2.60581 Alpha virt. eigenvalues -- 2.60797 2.62541 2.62970 2.63975 2.64249 Alpha virt. eigenvalues -- 2.64713 2.66539 2.67660 2.68787 2.68917 Alpha virt. eigenvalues -- 2.70745 2.72184 2.72713 2.74334 2.75057 Alpha virt. eigenvalues -- 2.76447 2.76510 2.76863 2.78779 2.79482 Alpha virt. eigenvalues -- 2.79697 2.81047 2.81123 2.82243 2.83859 Alpha virt. eigenvalues -- 2.84053 2.87928 2.88259 2.88759 2.90424 Alpha virt. eigenvalues -- 2.91563 2.92335 2.92652 2.93712 2.94213 Alpha virt. eigenvalues -- 2.94476 2.95806 2.96571 2.96692 2.98272 Alpha virt. eigenvalues -- 2.98603 2.99955 3.00378 3.01473 3.02537 Alpha virt. eigenvalues -- 3.03283 3.06119 3.07564 3.08730 3.08798 Alpha virt. eigenvalues -- 3.09867 3.10397 3.12866 3.13108 3.13965 Alpha virt. eigenvalues -- 3.15210 3.15721 3.16136 3.16699 3.17147 Alpha virt. eigenvalues -- 3.19196 3.19223 3.20210 3.20857 3.23792 Alpha virt. eigenvalues -- 3.24140 3.26164 3.26470 3.27147 3.27511 Alpha virt. eigenvalues -- 3.29452 3.29724 3.30055 3.33129 3.34040 Alpha virt. eigenvalues -- 3.35383 3.36141 3.36347 3.36837 3.37271 Alpha virt. eigenvalues -- 3.39038 3.39898 3.41575 3.42486 3.42587 Alpha virt. eigenvalues -- 3.43903 3.44376 3.46465 3.47642 3.47986 Alpha virt. eigenvalues -- 3.50062 3.50076 3.51522 3.51601 3.53063 Alpha virt. eigenvalues -- 3.54483 3.54963 3.55756 3.56932 3.57972 Alpha virt. eigenvalues -- 3.58256 3.60337 3.61058 3.63260 3.64963 Alpha virt. eigenvalues -- 3.65188 3.66033 3.66811 3.68499 3.68997 Alpha virt. eigenvalues -- 3.70056 3.70230 3.72049 3.73281 3.73800 Alpha virt. eigenvalues -- 3.74914 3.76757 3.78881 3.78919 3.80073 Alpha virt. eigenvalues -- 3.80483 3.82086 3.82337 3.82615 3.84042 Alpha virt. eigenvalues -- 3.84615 3.84988 3.86734 3.86957 3.88508 Alpha virt. eigenvalues -- 3.89331 3.90249 3.90780 3.91058 3.91370 Alpha virt. eigenvalues -- 3.92967 3.93160 3.94956 3.96303 3.96495 Alpha virt. eigenvalues -- 3.97851 4.06959 4.07617 4.09537 4.11112 Alpha virt. eigenvalues -- 4.11723 4.13394 4.15105 4.16188 4.16820 Alpha virt. eigenvalues -- 4.18393 4.19994 4.20206 4.21598 4.23659 Alpha virt. eigenvalues -- 4.24048 4.26171 4.26513 4.26747 4.27262 Alpha virt. eigenvalues -- 4.28808 4.31014 4.31719 4.32736 4.34196 Alpha virt. eigenvalues -- 4.34489 4.35076 4.35369 4.36314 4.39033 Alpha virt. eigenvalues -- 4.39584 4.41038 4.42298 4.42420 4.43123 Alpha virt. eigenvalues -- 4.44511 4.45249 4.46154 4.46889 4.47606 Alpha virt. eigenvalues -- 4.48450 4.48552 4.49305 4.50326 4.55048 Alpha virt. eigenvalues -- 4.55306 4.56504 4.57089 4.57991 4.61477 Alpha virt. eigenvalues -- 4.62706 4.63312 4.64085 4.64852 4.64961 Alpha virt. eigenvalues -- 4.67103 4.69502 4.69695 4.69882 4.72397 Alpha virt. eigenvalues -- 4.72648 4.72730 4.74993 4.77371 4.78547 Alpha virt. eigenvalues -- 4.79490 4.82788 4.83781 4.83900 4.84059 Alpha virt. eigenvalues -- 4.87631 4.88848 4.90126 4.93334 4.94517 Alpha virt. eigenvalues -- 4.95127 4.98461 5.00015 5.00793 5.05758 Alpha virt. eigenvalues -- 5.07240 5.10844 5.11007 5.12633 5.14956 Alpha virt. eigenvalues -- 5.17315 5.19114 5.19933 5.20641 5.22089 Alpha virt. eigenvalues -- 5.24073 5.25205 5.25630 5.27333 5.29852 Alpha virt. eigenvalues -- 5.30993 5.32821 5.43702 5.44592 5.45627 Alpha virt. eigenvalues -- 5.47781 5.48023 5.48715 5.48992 5.49249 Alpha virt. eigenvalues -- 5.51442 5.52671 5.53003 5.55947 5.56126 Alpha virt. eigenvalues -- 5.57191 5.60055 5.61294 5.61731 5.62935 Alpha virt. eigenvalues -- 5.62992 5.64158 5.64694 5.66085 5.68248 Alpha virt. eigenvalues -- 5.70112 5.75460 5.75862 5.76334 5.77116 Alpha virt. eigenvalues -- 5.78005 5.78329 5.78726 5.80072 5.80687 Alpha virt. eigenvalues -- 5.82019 5.82944 5.83905 5.85535 5.86730 Alpha virt. eigenvalues -- 5.87642 5.89186 5.90206 5.93457 5.93768 Alpha virt. eigenvalues -- 5.96499 5.98301 5.99041 6.01923 6.02709 Alpha virt. eigenvalues -- 6.04809 6.05993 6.10096 6.11778 6.13979 Alpha virt. eigenvalues -- 6.15045 6.15247 6.16359 6.18006 6.18595 Alpha virt. eigenvalues -- 6.21087 6.40544 6.73632 6.79960 6.89683 Alpha virt. eigenvalues -- 6.91723 6.94357 6.94837 6.95389 6.95581 Alpha virt. eigenvalues -- 6.96446 6.97811 6.99207 7.00639 7.01353 Alpha virt. eigenvalues -- 7.02327 7.03480 7.04533 7.05231 7.07874 Alpha virt. eigenvalues -- 7.08080 7.10433 7.13604 7.14225 7.15590 Alpha virt. eigenvalues -- 7.16661 7.16986 7.22988 7.23957 7.24146 Alpha virt. eigenvalues -- 7.24845 7.36951 9.13751 9.14763 9.19468 Alpha virt. eigenvalues -- 9.26190 9.29960 9.31616 9.31785 9.36243 Alpha virt. eigenvalues -- 9.37389 9.53618 9.53674 9.61535 9.66495 Alpha virt. eigenvalues -- 9.76747 9.78767 18.97442 19.08945 19.22448 Alpha virt. eigenvalues -- 19.49830 19.55799 22.76563 23.50340 23.53320 Alpha virt. eigenvalues -- 23.72390 23.77402 23.78139 23.81949 23.87291 Alpha virt. eigenvalues -- 24.00434 24.03743 43.91892 45.59625 45.71342 Alpha virt. eigenvalues -- 46.97677 68.63510 512.47191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Re 13.084304 0.253856 -0.088516 -0.088516 0.253902 0.508089 2 S 0.253856 16.021157 0.167637 -0.003403 -0.011579 -0.010049 3 S -0.088516 0.167637 15.868703 -0.082527 -0.003403 0.000073 4 S -0.088516 -0.003403 -0.082527 15.868619 0.167697 0.000072 5 S 0.253902 -0.011579 -0.003403 0.167697 16.021110 -0.010047 6 O 0.508089 -0.010049 0.000073 0.000072 -0.010047 7.878022 7 C -0.018349 -0.088110 -0.001758 0.007046 0.041893 0.001619 8 C 0.005494 0.039208 0.002244 0.000256 -0.000539 -0.024482 9 C 0.152154 -0.019551 -0.002412 -0.002411 -0.019505 0.047437 10 C 0.005146 -0.000503 0.000262 0.002245 0.039140 -0.024512 11 C -0.017031 0.041974 0.007025 -0.001770 -0.087992 0.001605 12 C 0.005991 -0.003032 0.000698 0.005024 -0.025988 0.000341 13 C 0.006022 0.000845 0.000009 0.001202 -0.030322 -0.002286 14 C 0.037027 0.000219 -0.000038 -0.000038 0.000221 -0.006498 15 C 0.005945 -0.030407 0.001208 0.000009 0.000842 -0.002266 16 C 0.006103 -0.025908 0.005024 0.000698 -0.003034 0.000341 17 H -0.007018 -0.000018 -0.000003 -0.000540 0.006515 -0.000000 18 H 0.005695 0.000189 -0.000858 -0.002217 0.004900 0.000039 19 H 0.006963 0.000013 -0.000013 -0.000113 0.002350 -0.000008 20 H -0.003823 0.000077 -0.000013 -0.001124 0.018761 -0.000149 21 H 0.002103 -0.000010 0.000001 0.000012 0.000339 0.000079 22 H -0.005421 0.000012 -0.000000 0.000009 -0.000145 -0.000100 23 H -0.003644 0.000023 0.000002 0.000000 0.000022 0.000145 24 H -0.003643 0.000022 0.000000 0.000002 0.000023 0.000154 25 H -0.000428 -0.000031 0.000000 0.000000 -0.000031 0.001023 26 H -0.003868 0.018820 -0.001128 -0.000013 0.000077 -0.000150 27 H -0.005398 -0.000139 0.000009 -0.000000 0.000012 -0.000102 28 H 0.002108 0.000338 0.000012 0.000001 -0.000010 0.000079 29 H 0.005687 0.004888 -0.002222 -0.000859 0.000191 0.000039 30 H -0.007017 0.006528 -0.000542 -0.000003 -0.000018 -0.000000 31 H 0.006962 0.002348 -0.000113 -0.000013 0.000013 -0.000008 32 S 0.038875 -0.062927 0.231291 0.231268 -0.062940 -0.000027 7 8 9 10 11 12 1 Re -0.018349 0.005494 0.152154 0.005146 -0.017031 0.005991 2 S -0.088110 0.039208 -0.019551 -0.000503 0.041974 -0.003032 3 S -0.001758 0.002244 -0.002412 0.000262 0.007025 0.000698 4 S 0.007046 0.000256 -0.002411 0.002245 -0.001770 0.005024 5 S 0.041893 -0.000539 -0.019505 0.039140 -0.087992 -0.025988 6 O 0.001619 -0.024482 0.047437 -0.024512 0.001605 0.000341 7 C 8.073428 -1.337995 0.199767 0.772477 -1.759569 0.467739 8 C -1.337995 7.101672 -0.734939 -0.004236 0.772466 -0.225723 9 C 0.199767 -0.734939 7.096786 -0.735623 0.199355 0.018265 10 C 0.772477 -0.004236 -0.735623 7.101685 -1.336451 0.058881 11 C -1.759569 0.772466 0.199355 -1.336451 8.070469 -0.208982 12 C 0.467739 -0.225723 0.018265 0.058881 -0.208982 5.030464 13 C -0.218997 0.446813 -0.227836 0.013819 0.085426 -0.018078 14 C 0.026927 -0.108415 0.310333 -0.108374 0.026962 -0.001485 15 C 0.085478 0.013763 -0.227918 0.446639 -0.218688 -0.000383 16 C -0.209112 0.058882 0.018276 -0.225538 0.467501 -0.010234 17 H -0.020902 -0.013783 0.008914 -0.006664 0.025833 0.379728 18 H -0.024637 0.017998 -0.000513 0.006128 -0.031469 0.387677 19 H -0.061525 0.010207 -0.002700 0.002851 -0.007896 0.426671 20 H -0.030222 -0.005642 0.024348 -0.007322 0.009773 -0.006853 21 H -0.003540 -0.073398 -0.006484 0.003010 -0.000386 -0.000444 22 H 0.023073 -0.009158 -0.010696 0.004519 -0.005190 0.001024 23 H -0.007086 0.021992 -0.024303 -0.016142 0.010426 0.000006 24 H 0.010439 -0.016178 -0.024291 0.021996 -0.007090 0.000151 25 H 0.000157 -0.003786 -0.049230 -0.003800 0.000154 -0.000021 26 H 0.009763 -0.007320 0.024304 -0.005656 -0.030191 0.000094 27 H -0.005180 0.004509 -0.010697 -0.009086 0.023049 0.000017 28 H -0.000380 0.003008 -0.006443 -0.073427 -0.003550 -0.000102 29 H -0.031490 0.006120 -0.000510 0.018010 -0.024626 -0.007198 30 H 0.025845 -0.006670 0.008930 -0.013829 -0.020898 0.000550 31 H -0.007906 0.002853 -0.002699 0.010196 -0.061539 0.001227 32 S -0.003290 0.000007 0.000721 0.000008 -0.003279 -0.010326 13 14 15 16 17 18 1 Re 0.006022 0.037027 0.005945 0.006103 -0.007018 0.005695 2 S 0.000845 0.000219 -0.030407 -0.025908 -0.000018 0.000189 3 S 0.000009 -0.000038 0.001208 0.005024 -0.000003 -0.000858 4 S 0.001202 -0.000038 0.000009 0.000698 -0.000540 -0.002217 5 S -0.030322 0.000221 0.000842 -0.003034 0.006515 0.004900 6 O -0.002286 -0.006498 -0.002266 0.000341 -0.000000 0.000039 7 C -0.218997 0.026927 0.085478 -0.209112 -0.020902 -0.024637 8 C 0.446813 -0.108415 0.013763 0.058882 -0.013783 0.017998 9 C -0.227836 0.310333 -0.227918 0.018276 0.008914 -0.000513 10 C 0.013819 -0.108374 0.446639 -0.225538 -0.006664 0.006128 11 C 0.085426 0.026962 -0.218688 0.467501 0.025833 -0.031469 12 C -0.018078 -0.001485 -0.000383 -0.010234 0.379728 0.387677 13 C 5.096610 -0.016523 -0.001292 -0.000382 -0.000869 -0.001404 14 C -0.016523 4.984249 -0.016524 -0.001484 0.000070 0.000047 15 C -0.001292 -0.016524 5.096517 -0.018049 -0.000010 0.000100 16 C -0.000382 -0.001484 -0.018049 5.030396 0.000550 -0.007199 17 H -0.000869 0.000070 -0.000010 0.000550 0.529509 -0.007291 18 H -0.001404 0.000047 0.000100 -0.007199 -0.007291 0.602253 19 H 0.001219 -0.000021 0.000026 0.001229 -0.001849 -0.013052 20 H 0.371449 0.001111 -0.000002 0.000094 0.003308 0.000274 21 H 0.457231 -0.000887 0.000005 -0.000101 -0.000514 -0.000076 22 H 0.364483 0.002154 0.000061 0.000017 -0.000080 0.000004 23 H 0.000889 0.395711 -0.005492 0.000150 -0.000001 -0.000002 24 H -0.005496 0.395704 0.000889 0.000006 -0.000013 -0.000003 25 H 0.000654 0.432423 0.000656 -0.000021 0.000003 0.000001 26 H -0.000002 0.001111 0.371516 -0.006862 -0.000000 -0.000015 27 H 0.000060 0.002189 0.364343 0.001023 -0.000001 -0.000001 28 H 0.000005 -0.000885 0.457288 -0.000449 0.000001 0.000008 29 H 0.000100 0.000047 -0.001410 0.387712 0.000152 0.006079 30 H -0.000010 0.000070 -0.000823 0.379679 -0.000006 0.000152 31 H 0.000026 -0.000021 0.001217 0.426715 -0.000101 -0.001294 32 S -0.000078 0.000013 -0.000078 -0.010333 -0.000016 0.011606 19 20 21 22 23 24 1 Re 0.006963 -0.003823 0.002103 -0.005421 -0.003644 -0.003643 2 S 0.000013 0.000077 -0.000010 0.000012 0.000023 0.000022 3 S -0.000013 -0.000013 0.000001 -0.000000 0.000002 0.000000 4 S -0.000113 -0.001124 0.000012 0.000009 0.000000 0.000002 5 S 0.002350 0.018761 0.000339 -0.000145 0.000022 0.000023 6 O -0.000008 -0.000149 0.000079 -0.000100 0.000145 0.000154 7 C -0.061525 -0.030222 -0.003540 0.023073 -0.007086 0.010439 8 C 0.010207 -0.005642 -0.073398 -0.009158 0.021992 -0.016178 9 C -0.002700 0.024348 -0.006484 -0.010696 -0.024303 -0.024291 10 C 0.002851 -0.007322 0.003010 0.004519 -0.016142 0.021996 11 C -0.007896 0.009773 -0.000386 -0.005190 0.010426 -0.007090 12 C 0.426671 -0.006853 -0.000444 0.001024 0.000006 0.000151 13 C 0.001219 0.371449 0.457231 0.364483 0.000889 -0.005496 14 C -0.000021 0.001111 -0.000887 0.002154 0.395711 0.395704 15 C 0.000026 -0.000002 0.000005 0.000061 -0.005492 0.000889 16 C 0.001229 0.000094 -0.000101 0.000017 0.000150 0.000006 17 H -0.001849 0.003308 -0.000514 -0.000080 -0.000001 -0.000013 18 H -0.013052 0.000274 -0.000076 0.000004 -0.000002 -0.000003 19 H 0.503407 0.000076 -0.000078 -0.000050 0.000000 0.000004 20 H 0.000076 0.560928 -0.017925 -0.002335 0.000012 -0.000229 21 H -0.000078 -0.017925 0.511338 -0.004440 -0.000079 -0.000139 22 H -0.000050 -0.002335 -0.004440 0.520145 -0.000174 0.002345 23 H 0.000000 0.000012 -0.000079 -0.000174 0.539136 -0.005310 24 H 0.000004 -0.000229 -0.000139 0.002345 -0.005310 0.539184 25 H -0.000005 -0.000064 0.000498 -0.000445 -0.008484 -0.008480 26 H 0.000003 -0.000004 0.000000 -0.000001 -0.000230 0.000012 27 H -0.000001 -0.000001 0.000004 -0.000010 0.002332 -0.000174 28 H -0.000013 0.000000 0.000001 0.000004 -0.000136 -0.000079 29 H -0.001292 -0.000015 0.000008 -0.000001 -0.000003 -0.000002 30 H -0.000101 -0.000000 0.000001 -0.000001 -0.000013 -0.000001 31 H 0.001420 0.000003 -0.000013 -0.000001 0.000004 0.000000 32 S 0.000225 0.000049 -0.000001 -0.000000 -0.000001 -0.000001 25 26 27 28 29 30 1 Re -0.000428 -0.003868 -0.005398 0.002108 0.005687 -0.007017 2 S -0.000031 0.018820 -0.000139 0.000338 0.004888 0.006528 3 S 0.000000 -0.001128 0.000009 0.000012 -0.002222 -0.000542 4 S 0.000000 -0.000013 -0.000000 0.000001 -0.000859 -0.000003 5 S -0.000031 0.000077 0.000012 -0.000010 0.000191 -0.000018 6 O 0.001023 -0.000150 -0.000102 0.000079 0.000039 -0.000000 7 C 0.000157 0.009763 -0.005180 -0.000380 -0.031490 0.025845 8 C -0.003786 -0.007320 0.004509 0.003008 0.006120 -0.006670 9 C -0.049230 0.024304 -0.010697 -0.006443 -0.000510 0.008930 10 C -0.003800 -0.005656 -0.009086 -0.073427 0.018010 -0.013829 11 C 0.000154 -0.030191 0.023049 -0.003550 -0.024626 -0.020898 12 C -0.000021 0.000094 0.000017 -0.000102 -0.007198 0.000550 13 C 0.000654 -0.000002 0.000060 0.000005 0.000100 -0.000010 14 C 0.432423 0.001111 0.002189 -0.000885 0.000047 0.000070 15 C 0.000656 0.371516 0.364343 0.457288 -0.001410 -0.000823 16 C -0.000021 -0.006862 0.001023 -0.000449 0.387712 0.379679 17 H 0.000003 -0.000000 -0.000001 0.000001 0.000152 -0.000006 18 H 0.000001 -0.000015 -0.000001 0.000008 0.006079 0.000152 19 H -0.000005 0.000003 -0.000001 -0.000013 -0.001292 -0.000101 20 H -0.000064 -0.000004 -0.000001 0.000000 -0.000015 -0.000000 21 H 0.000498 0.000000 0.000004 0.000001 0.000008 0.000001 22 H -0.000445 -0.000001 -0.000010 0.000004 -0.000001 -0.000001 23 H -0.008484 -0.000230 0.002332 -0.000136 -0.000003 -0.000013 24 H -0.008480 0.000012 -0.000174 -0.000079 -0.000002 -0.000001 25 H 0.505631 -0.000064 -0.000446 0.000496 0.000001 0.000003 26 H -0.000064 0.561147 -0.002308 -0.017997 0.000275 0.003299 27 H -0.000446 -0.002308 0.520091 -0.004393 0.000004 -0.000079 28 H 0.000496 -0.017997 -0.004393 0.511332 -0.000076 -0.000524 29 H 0.000001 0.000275 0.000004 -0.000076 0.602238 -0.007286 30 H 0.000003 0.003299 -0.000079 -0.000524 -0.007286 0.529515 31 H -0.000005 0.000077 -0.000050 -0.000079 -0.013052 -0.001854 32 S -0.000000 0.000049 -0.000000 -0.000001 0.011615 -0.000017 31 32 1 Re 0.006962 0.038875 2 S 0.002348 -0.062927 3 S -0.000113 0.231291 4 S -0.000013 0.231268 5 S 0.000013 -0.062940 6 O -0.000008 -0.000027 7 C -0.007906 -0.003290 8 C 0.002853 0.000007 9 C -0.002699 0.000721 10 C 0.010196 0.000008 11 C -0.061539 -0.003279 12 C 0.001227 -0.010326 13 C 0.000026 -0.000078 14 C -0.000021 0.000013 15 C 0.001217 -0.000078 16 C 0.426715 -0.010333 17 H -0.000101 -0.000016 18 H -0.001294 0.011606 19 H 0.001420 0.000225 20 H 0.000003 0.000049 21 H -0.000013 -0.000001 22 H -0.000001 -0.000000 23 H 0.000004 -0.000001 24 H 0.000000 -0.000001 25 H -0.000005 -0.000000 26 H 0.000077 0.000049 27 H -0.000050 -0.000000 28 H -0.000079 -0.000001 29 H -0.013052 0.011615 30 H -0.001854 -0.000017 31 H 0.503390 0.000225 32 S 0.000225 15.668229 Mulliken charges: 1 1 Re 0.860247 2 S -0.302488 3 S -0.100648 4 S -0.100612 5 S -0.302457 6 O -0.358472 7 C 0.084396 8 C 0.064771 9 C -0.000828 10 C 0.064150 11 C 0.084579 12 C -0.265699 13 C -0.323290 14 C -0.355397 15 C -0.323159 16 C -0.265692 17 H 0.105096 18 H 0.046881 19 H 0.132051 20 H 0.085459 21 H 0.133884 22 H 0.120396 23 H 0.100248 24 H 0.100197 25 H 0.133639 26 H 0.085261 27 H 0.120426 28 H 0.133861 29 H 0.046873 30 H 0.105121 31 H 0.132070 32 S -0.040866 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Re 0.860247 2 S -0.302488 3 S -0.100648 4 S -0.100612 5 S -0.302457 6 O -0.358472 7 C 0.084396 8 C 0.064771 9 C -0.000828 10 C 0.064150 11 C 0.084579 12 C 0.018330 13 C 0.016449 14 C -0.021313 15 C 0.016388 16 C 0.018372 32 S -0.040866 APT charges: 1 1 Re 1.072815 2 S -0.070590 3 S -0.214423 4 S -0.214193 5 S -0.070814 6 O -0.875538 7 C -0.030945 8 C 0.041322 9 C 0.024825 10 C 0.041287 11 C -0.031218 12 C 0.066939 13 C 0.070682 14 C 0.111838 15 C 0.070777 16 C 0.066949 17 H 0.017064 18 H 0.009283 19 H -0.025274 20 H 0.023923 21 H -0.048965 22 H -0.004544 23 H 0.002423 24 H 0.002459 25 H -0.033159 26 H 0.023948 27 H -0.004553 28 H -0.048958 29 H 0.009291 30 H 0.017065 31 H -0.025292 32 S 0.025576 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Re 1.072815 2 S -0.070590 3 S -0.214423 4 S -0.214193 5 S -0.070814 6 O -0.875538 7 C -0.030945 8 C 0.041322 9 C 0.024825 10 C 0.041287 11 C -0.031218 12 C 0.068013 13 C 0.041095 14 C 0.083560 15 C 0.041214 16 C 0.068013 32 S 0.025576 Electronic spatial extent (au): = 5718.7858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.1659 Y= 0.0004 Z= 5.7133 Tot= 9.9662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -152.8336 YY= -156.2290 ZZ= -157.4729 XY= -0.0006 XZ= -1.2592 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6782 YY= -0.7172 ZZ= -1.9610 XY= -0.0006 XZ= -1.2592 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -129.7333 YYY= -0.0024 ZZZ= -37.0200 XYY= -49.8432 XXY= 0.0014 XXZ= -23.9982 XZZ= -22.1431 YZZ= -0.0026 YYZ= -14.8716 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4361.0838 YYYY= -2130.6275 ZZZZ= -1407.7385 XXXY= -0.0068 XXXZ= 68.5103 YYYX= 0.0029 YYYZ= 0.0090 ZZZX= 18.0398 ZZZY= -0.0018 XXYY= -1070.2643 XXZZ= -984.7759 YYZZ= -577.4921 XXYZ= 0.0129 YYXZ= -0.7326 ZZXY= 0.0045 N-N= 2.291372953352D+03 E-N=-1.055069909622D+04 KE= 2.474527980042D+03 Exact polarizability: 460.627 -0.007 374.720 8.273 -0.004 306.479 Approx polarizability: 663.449 -0.027 566.593 37.754 -0.003 474.719 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 44253 NPrTT= 125227 LenC2= 39980 LenP2D= 83395. LDataN: DoStor=T MaxTD1=11 Len= 1166 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Full mass-weighted force constant matrix: Low frequencies --- -17.7433 -8.5290 -0.0007 0.0026 0.0030 9.1337 Low frequencies --- 47.9730 49.2869 56.0304 Diagonal vibrational polarizability: 32.4984051 12.8462890 18.5813181 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 -- 47.9022 49.2583 56.0293 Red. masses -- 8.8459 5.5833 14.0495 Frc consts -- 0.0120 0.0080 0.0260 IR Inten -- 0.7119 0.0051 0.0031 Atom AN X Y Z X Y Z X Y Z 1 75 0.03 0.00 0.08 0.00 -0.03 0.00 -0.00 0.07 -0.00 2 16 0.02 0.01 0.09 0.04 0.01 0.07 -0.04 0.04 -0.08 3 16 0.03 -0.00 -0.15 0.04 0.04 0.12 -0.01 -0.18 0.33 4 16 0.03 0.00 -0.14 -0.04 0.04 -0.12 0.00 -0.18 -0.33 5 16 0.03 -0.01 0.10 -0.04 0.01 -0.07 0.04 0.04 0.08 6 8 0.03 0.00 0.08 0.00 -0.10 0.00 -0.00 0.23 -0.00 7 6 -0.15 0.01 -0.01 0.04 -0.07 0.02 -0.04 -0.05 0.02 8 6 -0.11 -0.00 -0.06 0.07 0.02 0.03 -0.07 -0.08 0.03 9 6 -0.07 -0.00 -0.09 -0.00 0.07 -0.00 0.00 -0.09 0.00 10 6 -0.10 -0.00 -0.05 -0.07 0.02 -0.04 0.07 -0.08 -0.03 11 6 -0.15 -0.00 -0.01 -0.05 -0.07 -0.02 0.04 -0.05 -0.02 12 6 -0.20 0.00 0.03 0.11 -0.15 0.04 -0.10 -0.03 0.05 13 6 -0.09 -0.00 -0.11 0.13 0.05 0.11 -0.14 -0.09 0.07 14 6 0.01 -0.01 -0.17 0.00 0.18 -0.00 0.00 -0.14 0.00 15 6 -0.08 -0.00 -0.10 -0.14 0.05 -0.11 0.14 -0.09 -0.06 16 6 -0.19 0.01 0.03 -0.12 -0.15 -0.04 0.10 -0.03 -0.05 17 1 -0.16 -0.00 0.03 0.12 -0.13 0.09 -0.09 -0.03 0.04 18 1 -0.20 -0.01 0.09 0.10 -0.18 -0.02 -0.10 -0.02 0.12 19 1 -0.25 0.01 0.00 0.15 -0.19 0.05 -0.16 -0.02 0.03 20 1 -0.09 0.00 0.02 0.16 0.00 0.10 -0.17 -0.04 0.10 21 1 -0.21 -0.01 -0.21 0.18 0.04 0.15 -0.18 -0.14 0.06 22 1 0.05 -0.01 -0.18 0.10 0.11 0.13 -0.11 -0.09 0.05 23 1 0.06 -0.01 -0.16 -0.07 0.19 -0.02 0.09 -0.08 -0.06 24 1 0.05 -0.01 -0.16 0.08 0.19 0.01 -0.09 -0.08 0.06 25 1 -0.03 -0.01 -0.24 -0.00 0.26 -0.01 0.00 -0.27 0.00 26 1 -0.08 -0.00 0.03 -0.17 0.00 -0.10 0.17 -0.04 -0.10 27 1 0.06 0.00 -0.17 -0.10 0.11 -0.14 0.11 -0.09 -0.05 28 1 -0.19 0.00 -0.19 -0.19 0.04 -0.16 0.18 -0.14 -0.05 29 1 -0.19 0.03 0.08 -0.11 -0.18 0.03 0.11 -0.02 -0.12 30 1 -0.15 0.01 0.03 -0.13 -0.13 -0.09 0.09 -0.03 -0.04 31 1 -0.24 0.01 0.01 -0.16 -0.19 -0.05 0.17 -0.02 -0.03 32 16 0.18 -0.01 -0.18 0.00 0.14 -0.00 -0.00 0.06 0.00 4 5 6 A A A Frequencies -- 104.9233 115.5316 118.2606 Red. masses -- 1.3938 1.3480 7.8650 Frc consts -- 0.0090 0.0106 0.0648 IR Inten -- 0.0007 0.0061 1.3232 Atom AN X Y Z X Y Z X Y Z 1 75 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.05 0.00 0.08 2 16 -0.01 -0.00 0.02 -0.01 -0.01 -0.01 0.04 0.01 -0.18 3 16 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.06 -0.01 0.01 4 16 0.01 -0.01 0.00 -0.01 0.00 0.00 0.06 0.01 0.01 5 16 0.01 -0.00 -0.02 -0.01 0.01 -0.01 0.04 -0.01 -0.18 6 8 -0.00 -0.04 0.00 -0.03 0.00 0.02 -0.19 -0.00 0.16 7 6 -0.01 0.01 -0.00 0.01 0.00 0.00 -0.03 0.01 -0.09 8 6 -0.02 0.00 0.01 0.01 0.00 0.00 -0.10 -0.01 -0.01 9 6 0.00 0.01 0.00 0.00 -0.00 0.01 -0.10 0.00 0.00 10 6 0.02 0.00 -0.01 0.01 -0.00 0.00 -0.10 0.01 -0.01 11 6 0.01 0.01 0.00 0.01 -0.00 0.00 -0.03 -0.01 -0.08 12 6 -0.02 0.03 -0.01 0.04 -0.02 0.00 -0.01 0.05 -0.15 13 6 -0.06 0.01 0.09 0.03 -0.01 -0.09 -0.08 -0.00 -0.03 14 6 -0.00 0.02 0.00 -0.02 0.00 0.03 -0.09 -0.00 -0.00 15 6 0.06 0.01 -0.09 0.03 0.01 -0.08 -0.08 0.00 -0.03 16 6 0.02 0.04 0.01 0.04 0.02 0.00 -0.01 -0.05 -0.14 17 1 -0.05 0.03 -0.03 0.02 -0.01 0.04 0.10 0.00 -0.29 18 1 -0.01 0.06 -0.01 0.04 -0.02 -0.05 -0.04 -0.02 -0.05 19 1 -0.02 0.04 -0.01 0.07 -0.06 0.02 -0.06 0.23 -0.17 20 1 -0.04 -0.01 -0.22 0.01 0.03 0.25 -0.05 -0.05 -0.25 21 1 0.23 0.04 0.32 -0.28 -0.05 -0.33 0.10 0.08 0.09 22 1 -0.38 0.00 0.27 0.39 -0.02 -0.28 -0.27 -0.04 0.07 23 1 -0.10 -0.06 0.10 -0.05 -0.01 0.04 -0.08 0.01 -0.01 24 1 0.10 -0.06 -0.10 -0.02 -0.00 0.03 -0.09 0.00 0.01 25 1 -0.00 0.18 0.00 -0.00 0.02 0.06 -0.10 -0.02 -0.01 26 1 0.04 -0.01 0.23 0.01 -0.03 0.24 -0.05 0.04 -0.24 27 1 0.39 0.00 -0.27 0.37 0.01 -0.27 -0.27 0.04 0.06 28 1 -0.24 0.04 -0.32 -0.27 0.05 -0.32 0.10 -0.08 0.08 29 1 0.01 0.06 0.01 0.04 0.02 -0.05 -0.04 0.02 -0.04 30 1 0.05 0.03 0.03 0.02 0.01 0.04 0.10 -0.00 -0.29 31 1 0.02 0.04 0.01 0.07 0.06 0.02 -0.07 -0.23 -0.17 32 16 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.15 -0.00 0.04 7 8 9 A A A Frequencies -- 119.8213 131.7107 149.8396 Red. masses -- 1.1400 10.5959 3.8515 Frc consts -- 0.0096 0.1083 0.0509 IR Inten -- 0.1356 0.2975 1.8134 Atom AN X Y Z X Y Z X Y Z 1 75 0.00 -0.00 -0.00 -0.07 0.00 -0.04 0.00 0.04 -0.00 2 16 0.01 -0.00 -0.02 0.10 0.10 0.05 -0.04 0.01 0.14 3 16 0.01 -0.00 0.00 0.12 0.04 0.07 -0.06 -0.01 -0.02 4 16 -0.01 -0.00 -0.00 0.12 -0.04 0.07 0.06 -0.01 0.02 5 16 -0.01 -0.00 0.02 0.10 -0.10 0.05 0.04 0.01 -0.14 6 8 0.00 0.02 -0.00 -0.26 -0.00 0.03 0.00 -0.09 -0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.08 0.00 -0.03 0.00 8 6 0.00 -0.01 -0.00 -0.06 -0.00 -0.02 -0.02 -0.03 0.02 9 6 -0.00 -0.00 -0.00 -0.11 -0.00 0.04 0.00 -0.04 -0.00 10 6 -0.00 -0.00 0.00 -0.06 0.00 -0.02 0.02 -0.03 -0.02 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.08 -0.00 -0.03 -0.00 12 6 -0.01 -0.00 0.01 0.04 0.00 -0.11 0.07 -0.06 -0.03 13 6 -0.02 -0.02 -0.03 -0.04 -0.01 -0.06 -0.12 -0.05 0.05 14 6 -0.00 0.07 -0.00 -0.23 -0.00 0.18 0.00 -0.03 -0.00 15 6 0.02 -0.02 0.03 -0.04 0.01 -0.06 0.12 -0.05 -0.05 16 6 0.01 -0.00 -0.01 0.04 -0.01 -0.11 -0.07 -0.06 0.03 17 1 -0.01 0.00 0.01 0.09 -0.01 -0.15 0.06 -0.05 0.01 18 1 -0.01 0.00 0.01 0.02 -0.03 -0.09 0.08 -0.07 -0.13 19 1 -0.01 -0.01 0.00 0.03 0.06 -0.11 0.16 -0.10 0.01 20 1 -0.04 0.01 0.02 -0.03 -0.02 -0.03 -0.19 0.05 0.33 21 1 -0.08 -0.03 -0.08 -0.08 0.02 -0.11 -0.37 -0.20 -0.09 22 1 0.03 -0.04 -0.06 0.01 -0.02 -0.09 0.12 -0.03 -0.07 23 1 -0.36 -0.18 0.31 -0.32 0.00 0.17 -0.07 -0.08 0.06 24 1 0.36 -0.18 -0.31 -0.33 0.00 0.18 0.07 -0.08 -0.06 25 1 -0.00 0.64 -0.00 -0.16 -0.01 0.33 0.00 0.08 -0.00 26 1 0.04 0.01 -0.03 -0.03 0.02 -0.04 0.19 0.05 -0.33 27 1 -0.06 -0.04 0.08 0.01 0.03 -0.09 -0.12 -0.04 0.07 28 1 0.10 -0.03 0.10 -0.08 -0.02 -0.10 0.37 -0.20 0.09 29 1 0.00 0.00 -0.01 0.02 0.03 -0.09 -0.08 -0.07 0.13 30 1 0.01 0.00 -0.01 0.08 0.01 -0.15 -0.06 -0.05 -0.01 31 1 0.01 -0.01 -0.01 0.03 -0.06 -0.11 -0.16 -0.10 -0.01 32 16 0.00 0.00 0.00 0.29 0.00 0.09 -0.00 -0.03 -0.00 10 11 12 A A A Frequencies -- 163.9094 176.2616 180.4180 Red. masses -- 1.2021 1.5648 1.8966 Frc consts -- 0.0190 0.0286 0.0364 IR Inten -- 0.9055 0.0607 3.4464 Atom AN X Y Z X Y Z X Y Z 1 75 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 0.02 2 16 0.01 0.01 -0.01 0.01 0.01 -0.02 -0.02 0.00 -0.01 3 16 0.01 -0.01 0.00 0.00 0.02 -0.01 -0.02 0.01 0.00 4 16 -0.01 -0.01 -0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 5 16 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.01 -0.02 -0.01 6 8 -0.00 0.03 0.00 0.01 -0.00 -0.01 -0.06 0.04 0.03 7 6 0.01 -0.01 -0.01 0.00 0.00 0.04 -0.00 -0.01 -0.00 8 6 0.01 -0.01 -0.01 0.03 -0.00 0.02 0.01 -0.00 -0.02 9 6 0.00 -0.01 0.00 0.02 0.00 0.02 -0.00 -0.01 -0.01 10 6 -0.01 -0.01 0.01 0.03 0.00 0.02 0.01 -0.01 -0.01 11 6 -0.01 -0.01 0.01 0.00 -0.00 0.04 -0.01 -0.01 0.00 12 6 0.05 -0.01 -0.03 -0.06 0.06 0.04 0.01 -0.04 0.01 13 6 0.02 -0.01 -0.04 0.09 0.01 -0.03 0.14 0.02 -0.09 14 6 -0.00 -0.04 0.00 0.01 0.00 0.03 0.03 -0.02 -0.04 15 6 -0.02 -0.01 0.04 0.09 -0.01 -0.03 0.12 -0.03 -0.07 16 6 -0.05 -0.01 0.03 -0.06 -0.06 0.04 -0.01 0.02 0.03 17 1 -0.25 0.06 0.16 0.18 -0.02 -0.18 -0.13 0.01 0.12 18 1 0.14 0.20 -0.34 -0.14 -0.09 0.35 0.05 0.05 -0.14 19 1 0.29 -0.30 0.07 -0.29 0.36 -0.05 0.12 -0.20 0.05 20 1 0.03 -0.03 -0.14 0.11 -0.03 -0.04 0.23 -0.11 -0.36 21 1 0.09 0.04 0.01 0.09 0.06 -0.05 0.37 0.20 0.01 22 1 -0.06 -0.04 0.00 0.11 -0.01 -0.04 -0.05 -0.03 0.00 23 1 -0.00 -0.06 0.03 0.00 0.00 0.03 0.05 -0.03 -0.03 24 1 0.00 -0.06 -0.03 0.00 0.00 0.03 0.07 -0.03 -0.06 25 1 0.00 -0.02 0.00 0.02 -0.00 0.04 0.01 0.00 -0.08 26 1 -0.03 -0.03 0.14 0.11 0.03 -0.04 0.19 0.07 -0.26 27 1 0.06 -0.04 -0.00 0.11 0.01 -0.04 -0.01 -0.01 -0.01 28 1 -0.09 0.04 -0.01 0.09 -0.06 -0.05 0.29 -0.18 -0.01 29 1 -0.14 0.20 0.34 -0.13 0.09 0.34 0.05 -0.12 -0.16 30 1 0.25 0.06 -0.16 0.18 0.02 -0.18 -0.20 -0.04 0.19 31 1 -0.29 -0.30 -0.07 -0.29 -0.36 -0.05 0.13 0.25 0.08 32 16 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 13 14 15 A A A Frequencies -- 180.5232 192.2842 195.0269 Red. masses -- 3.9335 4.4054 3.0152 Frc consts -- 0.0755 0.0960 0.0676 IR Inten -- 3.2614 0.9003 0.0191 Atom AN X Y Z X Y Z X Y Z 1 75 0.01 -0.00 -0.01 0.04 0.00 0.00 0.00 0.03 -0.00 2 16 -0.08 -0.04 0.02 -0.05 -0.05 0.13 0.07 0.05 0.01 3 16 -0.09 0.08 0.01 -0.07 -0.05 0.01 0.09 -0.05 -0.02 4 16 0.10 0.08 -0.01 -0.07 0.05 0.01 -0.09 -0.05 0.02 5 16 0.08 -0.04 -0.01 -0.05 0.05 0.13 -0.07 0.05 -0.01 6 8 0.02 0.21 -0.01 -0.00 -0.00 0.01 0.00 0.02 -0.00 7 6 0.02 -0.05 -0.02 0.05 0.00 -0.07 0.03 -0.03 -0.02 8 6 0.01 -0.05 -0.01 0.01 -0.00 -0.05 0.02 -0.03 -0.02 9 6 0.00 -0.05 0.00 -0.03 0.00 0.00 -0.00 -0.03 0.00 10 6 -0.02 -0.05 0.02 0.01 0.00 -0.05 -0.02 -0.03 0.02 11 6 -0.02 -0.05 0.02 0.05 -0.00 -0.07 -0.03 -0.03 0.03 12 6 0.05 -0.04 -0.07 0.05 0.05 -0.12 0.10 -0.03 -0.09 13 6 0.02 -0.05 -0.02 0.04 0.00 -0.09 0.03 -0.03 -0.03 14 6 -0.01 -0.09 0.02 -0.14 -0.00 0.13 -0.00 -0.06 0.00 15 6 -0.11 -0.04 0.08 0.04 -0.00 -0.09 -0.03 -0.03 0.03 16 6 -0.05 -0.06 0.05 0.05 -0.05 -0.12 -0.10 -0.03 0.09 17 1 0.26 -0.10 -0.24 0.15 0.00 -0.25 0.36 -0.10 -0.28 18 1 -0.02 -0.20 0.11 0.01 -0.02 0.00 0.01 -0.24 0.09 19 1 -0.07 0.21 -0.11 -0.04 0.21 -0.15 -0.02 0.26 -0.13 20 1 0.03 -0.07 -0.16 0.08 -0.05 -0.28 0.04 -0.05 -0.16 21 1 0.12 -0.00 0.04 0.20 0.10 -0.01 0.14 0.02 0.04 22 1 -0.10 -0.08 0.03 -0.10 -0.04 -0.02 -0.09 -0.05 0.03 23 1 -0.08 -0.16 0.11 -0.24 -0.00 0.12 -0.04 -0.11 0.07 24 1 0.03 -0.16 -0.08 -0.24 0.00 0.12 0.02 -0.11 -0.06 25 1 -0.01 0.02 0.03 -0.08 -0.00 0.27 -0.00 0.01 0.01 26 1 -0.18 -0.14 0.39 0.08 0.05 -0.28 -0.04 -0.05 0.16 27 1 0.12 -0.09 -0.03 -0.10 0.04 -0.02 0.08 -0.05 -0.03 28 1 -0.36 0.14 -0.05 0.20 -0.10 -0.01 -0.14 0.02 -0.04 29 1 -0.02 -0.14 0.00 0.01 0.02 0.00 -0.01 -0.25 -0.09 30 1 -0.14 -0.08 0.12 0.15 -0.00 -0.25 -0.37 -0.10 0.29 31 1 -0.02 0.04 0.06 -0.03 -0.21 -0.15 0.01 0.26 0.13 32 16 -0.00 0.06 0.00 -0.03 -0.00 -0.05 -0.00 -0.05 -0.00 16 17 18 A A A Frequencies -- 196.1615 208.3757 224.5936 Red. masses -- 2.7841 3.2079 25.4717 Frc consts -- 0.0631 0.0821 0.7570 IR Inten -- 1.6945 0.6561 2.1996 Atom AN X Y Z X Y Z X Y Z 1 75 0.03 -0.00 -0.02 -0.00 0.03 -0.00 0.01 -0.00 0.01 2 16 0.02 -0.01 -0.02 -0.01 0.04 0.06 0.08 0.10 0.18 3 16 0.02 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 0.42 -0.27 4 16 0.02 -0.00 -0.02 0.01 -0.01 0.01 -0.02 -0.42 -0.27 5 16 0.02 0.01 -0.02 0.01 0.04 -0.06 0.08 -0.10 0.18 6 8 -0.00 -0.00 -0.01 0.00 -0.11 -0.00 0.05 -0.00 -0.01 7 6 -0.03 -0.00 0.01 -0.03 -0.05 0.03 0.02 0.00 -0.05 8 6 -0.00 -0.00 -0.01 0.01 -0.03 -0.00 -0.01 0.00 -0.01 9 6 -0.02 0.00 0.02 0.00 -0.04 0.00 -0.02 0.00 -0.00 10 6 -0.00 0.00 -0.01 -0.01 -0.03 0.00 -0.01 -0.00 -0.01 11 6 -0.03 0.00 0.01 0.03 -0.05 -0.03 0.02 -0.00 -0.05 12 6 -0.12 -0.03 0.12 -0.14 -0.05 0.12 0.08 -0.01 -0.08 13 6 0.01 0.00 -0.00 0.12 -0.02 -0.08 -0.02 0.00 -0.02 14 6 -0.16 0.00 0.18 0.00 -0.06 -0.00 -0.01 -0.00 -0.02 15 6 0.01 0.00 -0.00 -0.12 -0.02 0.08 -0.02 -0.00 -0.02 16 6 -0.12 0.03 0.11 0.14 -0.05 -0.12 0.08 0.01 -0.08 17 1 -0.28 0.03 0.28 -0.17 -0.03 0.17 0.02 0.00 -0.04 18 1 -0.07 0.11 0.04 -0.13 -0.00 0.21 0.09 0.01 -0.18 19 1 -0.10 -0.25 0.12 -0.23 -0.12 0.08 0.16 -0.07 -0.04 20 1 0.02 -0.01 -0.04 0.19 -0.12 -0.25 -0.01 -0.00 -0.09 21 1 0.04 0.02 0.02 0.25 0.14 -0.05 0.03 0.03 0.00 22 1 -0.03 0.00 0.01 0.03 -0.07 -0.04 -0.07 -0.02 0.00 23 1 -0.28 -0.00 0.17 -0.05 -0.12 0.08 0.00 0.00 -0.02 24 1 -0.28 0.01 0.17 0.05 -0.12 -0.08 0.00 -0.00 -0.02 25 1 -0.08 -0.00 0.35 0.00 0.05 -0.00 -0.02 -0.00 -0.04 26 1 0.02 0.02 -0.04 -0.19 -0.12 0.25 -0.01 0.00 -0.09 27 1 -0.03 -0.00 0.02 -0.03 -0.07 0.04 -0.07 0.02 0.00 28 1 0.05 -0.02 0.02 -0.25 0.14 0.05 0.03 -0.03 0.00 29 1 -0.07 -0.10 0.05 0.13 -0.00 -0.21 0.09 -0.01 -0.18 30 1 -0.27 -0.03 0.27 0.17 -0.03 -0.17 0.02 0.00 -0.04 31 1 -0.10 0.24 0.12 0.23 -0.12 -0.08 0.16 0.07 -0.04 32 16 -0.05 0.00 -0.00 0.00 -0.02 0.00 -0.28 -0.00 0.30 19 20 21 A A A Frequencies -- 233.9022 251.8779 298.8716 Red. masses -- 7.5216 10.4290 7.9824 Frc consts -- 0.2425 0.3898 0.4201 IR Inten -- 1.4517 0.0051 4.6676 Atom AN X Y Z X Y Z X Y Z 1 75 -0.02 -0.00 0.04 0.00 -0.02 -0.00 0.08 0.00 -0.01 2 16 -0.02 0.05 -0.09 0.09 -0.09 0.21 -0.10 0.09 -0.07 3 16 -0.02 0.03 0.01 0.10 -0.03 -0.04 -0.17 0.07 0.02 4 16 -0.02 -0.03 0.01 -0.10 -0.03 0.04 -0.17 -0.07 0.02 5 16 -0.02 -0.05 -0.09 -0.09 -0.09 -0.21 -0.10 -0.09 -0.07 6 8 0.50 -0.00 -0.15 -0.00 0.53 0.00 -0.10 -0.00 0.05 7 6 -0.07 0.00 0.05 -0.01 -0.01 0.00 -0.01 -0.00 -0.08 8 6 -0.06 -0.00 0.03 0.01 -0.01 -0.01 -0.05 0.00 -0.02 9 6 -0.04 0.00 0.02 0.00 0.00 0.00 -0.07 0.00 -0.02 10 6 -0.06 0.00 0.03 -0.01 -0.01 0.01 -0.05 -0.00 -0.02 11 6 -0.07 -0.00 0.05 0.01 -0.01 -0.00 -0.01 0.01 -0.08 12 6 0.05 0.02 -0.07 -0.13 0.05 0.05 -0.02 -0.11 0.02 13 6 -0.01 -0.00 -0.08 0.01 0.00 0.05 0.09 0.06 0.10 14 6 -0.15 -0.00 0.12 0.00 0.10 -0.00 -0.05 0.00 -0.04 15 6 -0.01 0.00 -0.08 -0.01 0.00 -0.05 0.09 -0.06 0.10 16 6 0.05 -0.02 -0.07 0.13 0.05 -0.05 -0.02 0.11 0.02 17 1 -0.02 0.02 -0.09 -0.27 0.07 0.11 0.15 -0.10 0.07 18 1 0.07 0.04 -0.24 -0.08 0.19 0.07 -0.08 -0.24 0.12 19 1 0.22 0.03 0.01 -0.15 -0.07 0.04 -0.14 -0.10 -0.03 20 1 0.02 -0.05 -0.20 -0.00 0.01 0.16 0.16 -0.05 0.27 21 1 0.06 0.11 -0.08 -0.06 -0.06 0.02 0.06 0.03 0.09 22 1 -0.06 -0.08 -0.06 0.09 0.06 0.01 0.19 0.24 0.07 23 1 -0.23 -0.00 0.11 -0.01 0.18 -0.11 -0.03 -0.01 -0.03 24 1 -0.23 0.00 0.11 0.01 0.18 0.11 -0.03 0.01 -0.03 25 1 -0.09 -0.00 0.23 0.00 0.05 -0.00 -0.06 -0.00 -0.06 26 1 0.02 0.05 -0.20 -0.00 0.01 -0.16 0.16 0.05 0.27 27 1 -0.06 0.08 -0.06 -0.09 0.06 -0.01 0.19 -0.24 0.07 28 1 0.06 -0.12 -0.08 0.06 -0.06 -0.02 0.07 -0.03 0.09 29 1 0.07 -0.04 -0.24 0.08 0.19 -0.07 -0.08 0.24 0.12 30 1 -0.02 -0.02 -0.09 0.27 0.07 -0.11 0.15 0.10 0.07 31 1 0.22 -0.03 0.01 0.15 -0.07 -0.04 -0.14 0.10 -0.03 32 16 0.09 -0.00 0.02 -0.00 -0.03 0.00 0.18 0.00 0.07 22 23 24 A A A Frequencies -- 300.4607 312.1875 320.2716 Red. masses -- 2.9871 2.9202 1.9793 Frc consts -- 0.1589 0.1677 0.1196 IR Inten -- 0.0262 0.2609 0.1361 Atom AN X Y Z X Y Z X Y Z 1 75 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 2 16 -0.03 0.01 -0.02 -0.02 0.07 -0.00 -0.00 0.00 -0.00 3 16 -0.05 0.03 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 4 16 -0.05 -0.03 0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 5 16 -0.03 -0.01 -0.02 0.02 0.07 0.00 -0.00 -0.00 -0.00 6 8 -0.07 -0.00 0.03 0.00 -0.01 -0.00 -0.00 -0.00 0.00 7 6 0.05 0.01 0.06 -0.00 -0.08 -0.02 0.00 -0.00 0.01 8 6 0.05 -0.01 0.04 0.00 -0.09 0.00 0.00 0.01 0.00 9 6 0.07 -0.00 0.05 -0.00 -0.07 -0.00 0.02 -0.00 0.01 10 6 0.05 0.01 0.04 -0.00 -0.09 -0.00 0.00 -0.01 0.00 11 6 0.05 -0.01 0.06 0.00 -0.08 0.02 0.00 0.00 0.01 12 6 -0.02 0.13 0.03 -0.07 0.08 -0.13 0.06 -0.14 0.08 13 6 -0.09 -0.07 -0.10 0.09 -0.08 0.05 -0.07 -0.03 -0.08 14 6 0.09 -0.00 0.04 -0.00 0.13 -0.00 0.02 -0.00 0.01 15 6 -0.10 0.07 -0.10 -0.09 -0.08 -0.05 -0.08 0.03 -0.09 16 6 -0.02 -0.12 0.03 0.07 0.08 0.13 0.06 0.14 0.08 17 1 -0.24 0.13 0.02 -0.21 0.05 -0.24 0.32 -0.15 0.06 18 1 0.05 0.31 -0.03 -0.01 0.23 -0.12 -0.02 -0.35 0.20 19 1 0.04 0.05 0.05 -0.03 0.15 -0.11 -0.06 -0.04 0.03 20 1 -0.18 0.04 -0.25 0.12 -0.13 0.18 -0.10 0.01 -0.27 21 1 -0.09 -0.04 -0.11 0.04 -0.09 0.02 0.02 0.03 -0.03 22 1 -0.18 -0.27 -0.08 0.19 0.03 0.02 -0.21 -0.15 -0.02 23 1 0.11 0.01 0.03 -0.08 0.24 -0.16 0.02 0.00 0.01 24 1 0.11 -0.01 0.03 0.08 0.24 0.16 0.02 -0.01 0.01 25 1 0.08 0.00 0.01 -0.00 0.14 -0.00 0.02 -0.00 0.01 26 1 -0.18 -0.04 -0.25 -0.12 -0.13 -0.18 -0.10 -0.01 -0.27 27 1 -0.18 0.27 -0.08 -0.19 0.03 -0.01 -0.22 0.15 -0.02 28 1 -0.09 0.04 -0.11 -0.04 -0.09 -0.02 0.02 -0.03 -0.03 29 1 0.05 -0.31 -0.03 0.01 0.24 0.12 -0.02 0.36 0.20 30 1 -0.24 -0.13 0.02 0.21 0.05 0.24 0.32 0.15 0.06 31 1 0.04 -0.05 0.05 0.03 0.15 0.11 -0.06 0.04 0.03 32 16 0.07 0.00 0.03 0.00 -0.01 0.00 -0.00 0.00 -0.00 25 26 27 A A A Frequencies -- 323.3398 330.6650 332.5096 Red. masses -- 3.5160 4.0322 16.6315 Frc consts -- 0.2166 0.2598 1.0834 IR Inten -- 3.6465 2.8339 48.5137 Atom AN X Y Z X Y Z X Y Z 1 75 -0.00 -0.04 0.00 0.00 0.05 -0.00 0.05 -0.00 -0.05 2 16 -0.04 0.12 0.02 0.04 -0.13 -0.02 -0.02 0.40 0.08 3 16 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.03 -0.12 0.02 4 16 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.03 0.12 0.02 5 16 0.04 0.12 -0.02 -0.04 -0.14 0.02 -0.02 -0.39 0.08 6 8 -0.00 0.07 0.00 -0.00 -0.09 -0.00 -0.03 0.00 -0.03 7 6 0.01 0.01 0.00 -0.01 -0.03 0.01 -0.07 0.01 0.12 8 6 -0.01 0.01 0.01 0.01 -0.05 0.00 -0.12 -0.02 0.17 9 6 0.00 0.02 0.00 -0.00 -0.04 0.00 -0.10 0.00 0.14 10 6 0.02 0.00 -0.01 -0.01 -0.05 -0.00 -0.12 0.02 0.17 11 6 -0.01 0.01 -0.00 0.00 -0.03 -0.01 -0.07 -0.01 0.12 12 6 0.03 -0.05 0.05 -0.00 -0.02 -0.01 0.03 0.04 0.01 13 6 -0.11 -0.04 -0.11 -0.05 -0.09 -0.09 -0.00 -0.02 -0.01 14 6 0.00 0.18 0.00 0.00 0.23 -0.00 0.06 -0.01 -0.03 15 6 0.11 -0.04 0.11 0.05 -0.08 0.09 -0.00 0.03 -0.02 16 6 -0.02 -0.05 -0.05 0.00 -0.02 0.01 0.03 -0.04 0.01 17 1 0.10 -0.05 0.07 -0.02 -0.03 -0.05 -0.02 0.03 -0.03 18 1 -0.00 -0.13 0.07 0.00 -0.00 -0.01 0.04 0.06 -0.11 19 1 -0.01 -0.06 0.03 0.01 0.02 -0.01 0.17 0.09 0.08 20 1 -0.14 0.02 -0.32 -0.08 -0.06 -0.27 0.05 -0.10 -0.06 21 1 -0.02 0.03 -0.07 0.02 -0.02 -0.06 -0.01 0.16 -0.11 22 1 -0.26 -0.19 -0.05 -0.16 -0.20 -0.05 0.07 -0.11 -0.06 23 1 0.06 0.34 -0.21 0.01 0.43 -0.29 0.19 -0.00 -0.02 24 1 -0.06 0.34 0.21 -0.01 0.43 0.29 0.19 -0.02 -0.03 25 1 0.00 0.01 0.00 -0.00 0.06 -0.00 -0.05 -0.00 -0.24 26 1 0.14 0.01 0.31 0.08 -0.05 0.27 0.05 0.10 -0.07 27 1 0.25 -0.18 0.05 0.16 -0.19 0.04 0.06 0.12 -0.06 28 1 0.02 0.03 0.07 -0.02 -0.02 0.06 -0.01 -0.16 -0.11 29 1 0.00 -0.12 -0.07 -0.00 -0.00 0.01 0.04 -0.06 -0.11 30 1 -0.09 -0.04 -0.07 0.02 -0.03 0.05 -0.02 -0.03 -0.04 31 1 0.01 -0.05 -0.03 -0.01 0.02 0.01 0.17 -0.09 0.07 32 16 0.00 -0.02 0.00 -0.00 0.03 -0.00 -0.19 -0.00 -0.14 28 29 30 A A A Frequencies -- 377.3901 422.8790 434.1759 Red. masses -- 5.5752 3.9809 4.0204 Frc consts -- 0.4678 0.4194 0.4465 IR Inten -- 10.6298 1.1551 2.1037 Atom AN X Y Z X Y Z X Y Z 1 75 -0.03 -0.00 0.05 0.00 0.00 0.00 -0.01 0.00 -0.00 2 16 -0.00 0.12 -0.01 0.01 0.01 -0.01 -0.02 -0.02 0.00 3 16 -0.01 -0.02 0.01 -0.02 0.00 0.00 0.03 -0.00 -0.00 4 16 -0.01 0.02 0.01 0.02 0.00 -0.00 0.03 0.00 -0.00 5 16 -0.00 -0.12 -0.01 -0.01 0.01 0.01 -0.02 0.02 0.00 6 8 0.05 0.00 -0.01 -0.00 -0.01 0.00 0.08 -0.00 -0.04 7 6 0.16 -0.00 -0.17 0.12 -0.01 -0.12 0.19 0.00 -0.17 8 6 0.17 0.01 -0.16 0.23 0.01 -0.22 -0.09 -0.02 0.10 9 6 0.15 -0.00 -0.13 0.00 -0.00 -0.00 -0.19 0.00 0.21 10 6 0.17 -0.01 -0.16 -0.23 0.01 0.22 -0.09 0.02 0.10 11 6 0.16 0.00 -0.17 -0.12 -0.01 0.12 0.19 -0.00 -0.17 12 6 -0.05 -0.01 0.01 -0.03 -0.02 0.02 -0.03 -0.00 0.02 13 6 -0.02 -0.01 0.01 -0.02 -0.02 0.01 -0.00 -0.02 -0.01 14 6 0.01 -0.00 0.04 -0.00 -0.01 0.00 0.01 0.00 -0.02 15 6 -0.02 0.01 0.01 0.02 -0.02 -0.01 -0.00 0.02 -0.01 16 6 -0.05 0.01 0.01 0.03 -0.02 -0.02 -0.03 0.00 0.02 17 1 -0.11 0.03 0.12 -0.08 0.02 0.11 -0.09 0.04 0.15 18 1 -0.02 0.09 0.17 -0.01 0.08 0.17 -0.01 0.10 0.22 19 1 -0.25 -0.17 -0.08 -0.21 -0.15 -0.06 -0.28 -0.17 -0.09 20 1 -0.13 0.14 0.07 -0.17 0.19 0.07 0.04 -0.09 -0.03 21 1 -0.06 -0.25 0.09 -0.06 -0.35 0.14 -0.01 0.11 -0.08 22 1 -0.08 0.04 0.04 -0.13 0.06 0.07 0.05 -0.07 -0.05 23 1 -0.13 -0.00 0.04 0.01 0.00 -0.02 0.22 0.01 -0.01 24 1 -0.13 0.00 0.04 -0.01 0.00 0.02 0.22 -0.01 -0.01 25 1 0.11 -0.00 0.26 0.00 -0.03 0.00 -0.14 -0.00 -0.35 26 1 -0.13 -0.14 0.07 0.17 0.19 -0.07 0.05 0.09 -0.03 27 1 -0.08 -0.04 0.04 0.13 0.05 -0.07 0.05 0.07 -0.05 28 1 -0.06 0.25 0.09 0.06 -0.35 -0.14 -0.01 -0.11 -0.08 29 1 -0.02 -0.09 0.17 0.01 0.08 -0.17 -0.01 -0.10 0.22 30 1 -0.11 -0.03 0.12 0.08 0.02 -0.11 -0.09 -0.04 0.15 31 1 -0.25 0.17 -0.08 0.21 -0.15 0.06 -0.28 0.17 -0.09 32 16 -0.03 -0.00 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.01 31 32 33 A A A Frequencies -- 445.1706 460.2033 471.9750 Red. masses -- 29.9983 31.5746 27.4678 Frc consts -- 3.5027 3.9399 3.6051 IR Inten -- 2.6138 14.6489 11.6347 Atom AN X Y Z X Y Z X Y Z 1 75 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 2 16 0.48 0.08 -0.02 -0.16 -0.00 -0.01 0.49 -0.01 -0.01 3 16 -0.45 -0.13 -0.04 0.06 -0.34 -0.28 -0.37 0.02 0.10 4 16 0.45 -0.13 0.04 -0.06 -0.34 0.28 -0.38 -0.02 0.10 5 16 -0.48 0.08 0.02 0.15 -0.00 0.01 0.50 0.01 -0.01 6 8 0.00 0.07 -0.00 -0.00 -0.01 0.00 0.04 -0.00 -0.01 7 6 -0.02 0.02 0.03 0.02 -0.02 -0.03 0.03 0.00 -0.04 8 6 -0.05 0.01 0.04 0.01 -0.00 -0.02 -0.06 0.01 0.07 9 6 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.09 -0.00 0.10 10 6 0.04 0.01 -0.04 -0.01 -0.00 0.02 -0.06 -0.01 0.07 11 6 0.02 0.02 -0.03 -0.02 -0.02 0.03 0.03 -0.00 -0.04 12 6 0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 13 6 0.01 0.02 -0.01 -0.00 -0.00 -0.00 -0.02 0.01 0.00 14 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 15 6 -0.01 0.02 0.01 0.00 -0.00 0.00 -0.02 -0.01 0.00 16 6 -0.02 0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.00 0.00 17 1 0.05 0.00 -0.02 -0.03 -0.01 0.00 -0.04 0.01 0.04 18 1 0.01 -0.03 -0.02 -0.00 0.01 0.01 -0.01 0.03 0.04 19 1 0.05 0.06 0.02 -0.03 -0.04 -0.02 -0.06 -0.05 -0.02 20 1 0.04 -0.02 -0.05 -0.01 0.01 0.00 0.02 -0.04 0.01 21 1 0.05 0.09 -0.01 -0.01 -0.01 0.00 -0.05 0.10 -0.06 22 1 0.00 0.01 -0.01 -0.00 0.00 0.00 0.04 -0.02 -0.03 23 1 0.01 -0.01 0.01 -0.00 0.00 0.00 0.10 0.00 0.00 24 1 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.10 -0.00 0.00 25 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.08 0.00 -0.16 26 1 -0.04 -0.02 0.05 0.01 0.01 -0.00 0.02 0.04 0.01 27 1 -0.00 0.01 0.01 0.00 0.00 -0.00 0.04 0.02 -0.03 28 1 -0.05 0.09 0.01 0.01 -0.01 -0.00 -0.05 -0.10 -0.06 29 1 -0.01 -0.03 0.03 0.00 0.01 -0.01 -0.01 -0.03 0.04 30 1 -0.06 0.00 0.02 0.03 -0.01 -0.00 -0.03 -0.01 0.04 31 1 -0.05 0.06 -0.02 0.03 -0.04 0.02 -0.06 0.05 -0.02 32 16 -0.00 0.13 -0.00 -0.00 0.73 0.00 -0.04 0.00 -0.20 34 35 36 A A A Frequencies -- 523.9185 542.5535 543.2588 Red. masses -- 31.6146 4.4341 3.0026 Frc consts -- 5.1129 0.7690 0.5221 IR Inten -- 0.5173 6.8988 0.7235 Atom AN X Y Z X Y Z X Y Z 1 75 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 16 0.11 0.03 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 3 16 -0.12 -0.43 -0.32 0.01 0.01 0.00 0.00 0.00 0.00 4 16 -0.12 0.43 -0.32 0.01 -0.01 0.00 -0.00 0.00 -0.00 5 16 0.11 -0.03 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 6 8 0.02 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 7 6 -0.00 0.00 -0.01 -0.04 0.01 -0.06 0.03 -0.17 -0.01 8 6 -0.00 0.02 0.01 -0.04 0.14 0.05 0.04 0.08 0.08 9 6 0.02 0.00 0.00 0.15 0.00 0.09 -0.00 0.17 -0.00 10 6 -0.00 -0.02 0.01 -0.04 -0.14 0.04 -0.04 0.08 -0.08 11 6 -0.00 -0.00 -0.01 -0.04 -0.02 -0.06 -0.03 -0.17 0.01 12 6 -0.01 -0.01 -0.01 -0.06 -0.04 -0.07 -0.08 -0.07 -0.10 13 6 -0.01 0.03 -0.00 -0.05 0.24 -0.03 -0.04 0.09 -0.02 14 6 0.02 0.00 0.02 0.22 0.00 0.19 -0.00 -0.00 -0.00 15 6 -0.01 -0.03 -0.00 -0.05 -0.23 -0.03 0.04 0.09 0.02 16 6 -0.01 0.01 -0.01 -0.06 0.03 -0.07 0.08 -0.07 0.10 17 1 -0.01 -0.00 -0.00 -0.08 -0.03 -0.06 -0.26 -0.12 -0.26 18 1 -0.01 -0.00 -0.00 -0.05 -0.01 -0.06 -0.02 0.12 -0.02 19 1 -0.01 -0.01 -0.01 -0.07 -0.04 -0.07 -0.11 0.02 -0.12 20 1 -0.01 0.02 -0.01 -0.03 0.20 -0.05 -0.13 0.21 -0.13 21 1 -0.01 0.03 -0.01 -0.06 0.30 -0.06 -0.13 0.12 -0.12 22 1 -0.00 0.02 -0.01 -0.02 0.21 -0.05 -0.03 -0.16 -0.06 23 1 0.01 0.00 0.02 0.20 0.00 0.19 0.15 -0.10 0.14 24 1 0.01 -0.00 0.02 0.20 -0.00 0.19 -0.15 -0.10 -0.15 25 1 0.03 0.00 0.03 0.24 -0.00 0.23 -0.00 -0.11 -0.00 26 1 -0.01 -0.02 -0.01 -0.03 -0.20 -0.04 0.13 0.22 0.13 27 1 -0.00 -0.02 -0.01 -0.02 -0.21 -0.05 0.03 -0.16 0.06 28 1 -0.01 -0.03 -0.01 -0.06 -0.30 -0.06 0.13 0.13 0.12 29 1 -0.01 0.00 -0.00 -0.05 0.02 -0.06 0.02 0.12 0.02 30 1 -0.01 0.00 -0.00 -0.07 0.03 -0.06 0.26 -0.12 0.26 31 1 -0.01 0.01 -0.01 -0.06 0.04 -0.07 0.12 0.02 0.12 32 16 0.08 0.00 0.60 -0.00 -0.00 -0.01 0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 548.4741 601.5515 618.7308 Red. masses -- 3.2095 4.0535 4.1197 Frc consts -- 0.5689 0.8642 0.9292 IR Inten -- 0.1765 0.7348 1.9798 Atom AN X Y Z X Y Z X Y Z 1 75 -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 -0.01 0.00 -0.00 0.01 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 0.01 0.00 0.00 0.01 -0.00 6 8 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 7 6 -0.07 0.03 -0.13 -0.07 -0.04 -0.04 -0.25 -0.02 0.20 8 6 -0.13 0.01 -0.10 -0.01 -0.09 0.05 0.13 0.02 -0.12 9 6 -0.00 -0.08 -0.00 0.09 0.00 0.03 0.00 -0.02 -0.00 10 6 0.13 0.01 0.10 -0.01 0.09 0.05 -0.13 0.02 0.12 11 6 0.07 0.03 0.13 -0.07 0.04 -0.04 0.25 -0.02 -0.20 12 6 -0.08 -0.12 -0.11 -0.11 -0.11 -0.13 -0.05 -0.03 -0.02 13 6 -0.03 0.11 -0.02 0.06 -0.22 0.04 0.01 0.03 -0.01 14 6 -0.00 0.02 -0.00 0.17 0.00 0.14 -0.00 -0.01 -0.00 15 6 0.03 0.11 0.02 0.06 0.22 0.04 -0.01 0.03 0.01 16 6 0.08 -0.12 0.11 -0.11 0.11 -0.13 0.05 -0.03 0.02 17 1 0.05 -0.07 0.08 -0.09 -0.11 -0.13 0.03 -0.08 -0.19 18 1 -0.13 -0.27 -0.14 -0.12 -0.14 -0.15 -0.08 -0.18 -0.29 19 1 -0.11 -0.26 -0.12 -0.09 -0.11 -0.12 0.26 0.17 0.12 20 1 0.08 -0.04 0.07 0.07 -0.24 0.03 -0.09 0.17 -0.00 21 1 0.04 0.12 0.04 0.06 -0.17 0.02 -0.01 -0.17 0.07 22 1 -0.00 0.31 -0.01 0.07 -0.23 0.03 -0.08 0.06 0.03 23 1 -0.14 0.11 -0.13 0.14 0.00 0.14 -0.02 0.02 -0.04 24 1 0.13 0.11 0.13 0.14 -0.00 0.14 0.02 0.02 0.04 25 1 -0.00 0.13 -0.00 0.19 0.00 0.19 0.00 0.01 0.00 26 1 -0.08 -0.04 -0.07 0.07 0.24 0.03 0.09 0.18 0.00 27 1 0.00 0.31 0.01 0.07 0.23 0.03 0.08 0.06 -0.04 28 1 -0.04 0.12 -0.04 0.06 0.17 0.02 0.01 -0.17 -0.07 29 1 0.13 -0.27 0.14 -0.12 0.14 -0.15 0.08 -0.18 0.29 30 1 -0.05 -0.07 -0.08 -0.09 0.11 -0.13 -0.03 -0.08 0.19 31 1 0.11 -0.26 0.12 -0.09 0.11 -0.12 -0.26 0.17 -0.12 32 16 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 625.1362 809.7921 817.2812 Red. masses -- 4.3803 2.3712 2.4449 Frc consts -- 1.0086 0.9161 0.9622 IR Inten -- 6.2841 0.2997 4.0494 Atom AN X Y Z X Y Z X Y Z 1 75 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 16 -0.00 0.01 -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 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 8 0.02 0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.01 7 6 -0.08 -0.02 0.05 -0.05 0.10 -0.04 -0.03 0.05 -0.05 8 6 0.16 0.01 -0.19 0.02 0.03 0.04 -0.11 -0.04 -0.10 9 6 -0.24 -0.00 0.31 0.00 0.15 -0.00 -0.02 0.00 -0.02 10 6 0.16 -0.01 -0.19 -0.02 0.03 -0.04 -0.11 0.04 -0.10 11 6 -0.07 0.02 0.05 0.05 0.10 0.04 -0.03 -0.05 -0.05 12 6 -0.03 -0.03 -0.03 -0.06 -0.02 -0.08 0.06 0.10 0.08 13 6 0.01 0.01 -0.02 0.05 -0.13 0.03 -0.03 -0.05 -0.03 14 6 0.04 0.00 0.08 -0.00 0.06 -0.00 0.12 0.00 0.10 15 6 0.01 -0.01 -0.02 -0.05 -0.13 -0.03 -0.03 0.05 -0.03 16 6 -0.03 0.03 -0.03 0.06 -0.02 0.08 0.06 -0.10 0.08 17 1 -0.02 -0.05 -0.09 0.13 0.05 0.15 0.20 0.14 0.21 18 1 -0.03 -0.05 -0.09 -0.15 -0.27 -0.15 0.02 -0.03 0.03 19 1 0.06 0.05 0.01 -0.05 -0.20 -0.07 0.08 0.02 0.08 20 1 -0.09 0.15 0.05 -0.00 -0.07 0.00 0.14 -0.29 0.15 21 1 -0.00 -0.26 0.10 0.01 -0.17 0.01 0.13 -0.07 0.11 22 1 -0.07 0.12 0.04 0.02 -0.26 0.03 -0.00 0.33 0.00 23 1 0.32 0.01 0.10 0.23 -0.11 0.24 0.11 -0.01 0.13 24 1 0.32 -0.01 0.10 -0.23 -0.11 -0.24 0.11 0.01 0.13 25 1 -0.17 0.00 -0.36 -0.00 -0.15 -0.00 0.15 -0.00 0.15 26 1 -0.09 -0.15 0.05 0.00 -0.07 -0.00 0.14 0.29 0.15 27 1 -0.07 -0.12 0.04 -0.02 -0.26 -0.03 -0.00 -0.33 0.00 28 1 -0.00 0.26 0.09 -0.01 -0.17 -0.01 0.13 0.07 0.11 29 1 -0.03 0.04 -0.09 0.15 -0.27 0.15 0.02 0.03 0.03 30 1 -0.02 0.05 -0.09 -0.13 0.05 -0.15 0.20 -0.14 0.21 31 1 0.06 -0.05 0.01 0.04 -0.20 0.07 0.08 -0.02 0.08 32 16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 43 44 45 A A A Frequencies -- 965.4407 968.6803 989.1963 Red. masses -- 4.4857 1.4836 1.8013 Frc consts -- 2.4634 0.8202 1.0385 IR Inten -- 301.9673 0.5600 55.6282 Atom AN X Y Z X Y Z X Y Z 1 75 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.01 2 16 -0.00 0.01 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 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 8 0.15 -0.00 0.41 -0.00 -0.00 -0.00 0.06 -0.00 0.15 7 6 0.05 -0.06 0.03 0.00 -0.03 -0.00 -0.03 0.05 -0.04 8 6 -0.03 -0.03 -0.03 -0.06 -0.01 -0.05 0.02 0.02 0.02 9 6 -0.01 0.00 -0.01 0.00 0.09 -0.00 0.02 -0.00 0.00 10 6 -0.03 0.03 -0.03 0.06 -0.01 0.05 0.02 -0.02 0.02 11 6 0.05 0.06 0.03 -0.00 -0.03 0.00 -0.03 -0.05 -0.04 12 6 0.02 -0.07 0.01 0.01 -0.02 0.04 -0.03 0.08 -0.03 13 6 -0.05 -0.00 -0.01 -0.03 -0.03 -0.06 0.04 0.00 0.02 14 6 0.04 0.00 -0.02 -0.00 0.08 0.00 -0.02 -0.00 0.01 15 6 -0.05 0.00 -0.01 0.03 -0.03 0.06 0.04 -0.00 0.02 16 6 0.02 0.07 0.01 -0.01 -0.02 -0.04 -0.03 -0.08 -0.03 17 1 -0.25 -0.14 -0.22 -0.06 -0.06 -0.12 0.31 0.17 0.29 18 1 0.13 0.25 0.11 0.06 0.11 -0.00 -0.15 -0.29 -0.10 19 1 -0.07 0.13 -0.02 0.07 0.14 0.07 0.05 -0.19 0.01 20 1 0.09 -0.18 0.05 0.09 -0.21 0.18 -0.07 0.16 -0.07 21 1 0.05 0.12 0.01 0.14 -0.12 0.13 -0.07 -0.05 -0.05 22 1 0.05 0.20 -0.04 -0.03 0.35 -0.01 -0.02 -0.23 0.03 23 1 -0.12 -0.04 0.01 0.23 -0.11 0.28 0.02 0.02 -0.02 24 1 -0.12 0.03 0.01 -0.23 -0.11 -0.28 0.02 -0.02 -0.01 25 1 0.14 -0.00 0.18 -0.00 -0.17 -0.00 -0.06 0.00 -0.08 26 1 0.09 0.18 0.05 -0.09 -0.21 -0.18 -0.07 -0.15 -0.07 27 1 0.05 -0.19 -0.04 0.03 0.35 0.01 -0.02 0.23 0.03 28 1 0.05 -0.12 0.01 -0.14 -0.12 -0.13 -0.07 0.05 -0.05 29 1 0.12 -0.24 0.11 -0.06 0.11 0.00 -0.15 0.29 -0.10 30 1 -0.25 0.13 -0.22 0.06 -0.06 0.12 0.31 -0.17 0.29 31 1 -0.07 -0.13 -0.02 -0.07 0.14 -0.07 0.05 0.19 0.01 32 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 47 48 A A A Frequencies -- 1025.9859 1035.8283 1037.1292 Red. masses -- 1.4286 1.4084 1.4343 Frc consts -- 0.8860 0.8903 0.9090 IR Inten -- 13.6776 41.4116 25.1299 Atom AN X Y Z X Y Z X Y Z 1 75 -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 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 6 0.05 -0.00 -0.06 -0.01 0.00 0.01 0.03 -0.00 -0.04 8 6 -0.00 0.00 0.00 -0.04 -0.00 0.04 0.05 -0.00 -0.05 9 6 -0.03 0.00 0.02 -0.06 0.00 0.05 -0.00 0.00 0.00 10 6 -0.00 -0.00 0.00 -0.04 0.00 0.04 -0.05 -0.00 0.05 11 6 0.05 0.00 -0.06 -0.01 -0.00 0.01 -0.03 -0.00 0.04 12 6 -0.08 -0.01 0.07 0.02 -0.00 -0.01 -0.04 0.00 0.04 13 6 0.01 0.00 0.01 0.06 0.01 -0.06 -0.06 -0.01 0.07 14 6 0.03 -0.00 -0.03 0.07 -0.00 -0.07 0.00 0.02 -0.00 15 6 0.01 -0.00 0.01 0.06 -0.01 -0.06 0.06 -0.01 -0.07 16 6 -0.08 0.01 0.07 0.01 0.00 -0.01 0.04 0.00 -0.04 17 1 0.11 -0.10 -0.23 -0.03 0.02 0.04 0.08 -0.04 -0.10 18 1 -0.07 -0.09 -0.34 0.02 0.03 0.07 -0.05 -0.07 -0.19 19 1 0.34 0.25 0.25 -0.07 -0.05 -0.05 0.19 0.12 0.13 20 1 -0.01 0.03 -0.02 -0.12 0.26 0.09 0.12 -0.26 -0.12 21 1 -0.02 0.00 -0.01 0.01 -0.37 0.09 -0.02 0.41 -0.11 22 1 0.00 -0.04 0.00 -0.18 0.08 0.08 0.20 -0.12 -0.09 23 1 -0.11 -0.03 -0.00 -0.28 -0.07 -0.01 0.04 -0.02 0.05 24 1 -0.11 0.03 -0.00 -0.28 0.07 -0.01 -0.04 -0.02 -0.05 25 1 0.11 0.00 0.15 0.28 0.00 0.37 0.00 -0.03 0.00 26 1 -0.01 -0.03 -0.02 -0.12 -0.25 0.09 -0.12 -0.26 0.12 27 1 0.00 0.04 0.00 -0.17 -0.08 0.08 -0.20 -0.12 0.09 28 1 -0.02 -0.00 -0.01 0.01 0.36 0.09 0.02 0.42 0.11 29 1 -0.07 0.09 -0.34 0.02 -0.03 0.06 0.05 -0.07 0.19 30 1 0.11 0.10 -0.23 -0.03 -0.02 0.04 -0.08 -0.04 0.10 31 1 0.34 -0.25 0.25 -0.07 0.04 -0.05 -0.19 0.12 -0.13 32 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 49 50 51 A A A Frequencies -- 1039.7465 1041.8006 1087.5570 Red. masses -- 1.5226 1.5139 1.8509 Frc consts -- 0.9698 0.9681 1.2899 IR Inten -- 1.9658 0.2325 8.0038 Atom AN X Y Z X Y Z X Y Z 1 75 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 8 -0.01 0.00 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.01 7 6 -0.01 -0.00 0.02 0.06 -0.00 -0.07 -0.06 -0.00 -0.06 8 6 0.04 -0.01 -0.05 -0.04 0.00 0.03 -0.05 0.00 -0.05 9 6 -0.08 0.00 0.06 -0.00 0.01 0.00 -0.06 0.00 -0.07 10 6 0.04 0.01 -0.05 0.04 0.00 -0.03 -0.05 -0.00 -0.05 11 6 -0.01 0.00 0.02 -0.06 -0.00 0.07 -0.06 0.01 -0.06 12 6 0.01 0.02 -0.02 -0.07 0.00 0.06 0.06 -0.01 0.06 13 6 -0.04 0.00 0.06 0.05 0.01 -0.03 0.07 0.00 0.07 14 6 0.08 0.00 -0.08 0.00 -0.03 -0.00 0.05 -0.00 0.06 15 6 -0.04 -0.00 0.06 -0.05 0.01 0.03 0.07 -0.00 0.07 16 6 0.01 -0.02 -0.02 0.07 0.00 -0.06 0.06 0.01 0.06 17 1 0.04 0.06 0.11 0.13 -0.08 -0.17 -0.12 -0.04 -0.07 18 1 -0.02 -0.05 0.05 -0.07 -0.10 -0.31 0.14 0.22 0.13 19 1 -0.05 -0.10 -0.05 0.29 0.19 0.21 -0.03 0.15 0.02 20 1 0.07 -0.15 -0.13 -0.10 0.22 0.03 -0.10 0.23 -0.18 21 1 -0.05 0.33 -0.11 -0.03 -0.24 0.03 -0.17 -0.01 -0.13 22 1 0.15 -0.16 -0.06 -0.11 -0.03 0.06 0.01 -0.42 0.04 23 1 -0.31 -0.07 -0.00 -0.07 0.03 -0.09 0.10 0.01 0.06 24 1 -0.31 0.07 -0.00 0.07 0.03 0.09 0.10 -0.01 0.06 25 1 0.30 -0.00 0.40 0.00 0.06 0.00 0.03 0.00 0.02 26 1 0.07 0.15 -0.13 0.10 0.22 -0.03 -0.10 -0.23 -0.18 27 1 0.15 0.16 -0.06 0.11 -0.03 -0.06 0.01 0.42 0.04 28 1 -0.05 -0.32 -0.11 0.03 -0.24 -0.03 -0.17 0.01 -0.13 29 1 -0.02 0.05 0.04 0.07 -0.10 0.31 0.14 -0.22 0.13 30 1 0.04 -0.06 0.10 -0.13 -0.08 0.17 -0.12 0.04 -0.07 31 1 -0.05 0.10 -0.05 -0.29 0.19 -0.21 -0.03 -0.15 0.02 32 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1092.1018 1119.2491 1175.8428 Red. masses -- 1.8869 1.7719 3.6935 Frc consts -- 1.3260 1.3078 3.0088 IR Inten -- 2.8836 2.4013 5.6812 Atom AN X Y Z X Y Z X Y Z 1 75 -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 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.07 -0.01 0.04 -0.07 0.03 -0.11 -0.18 -0.07 8 6 0.00 -0.10 0.00 0.06 0.01 0.06 -0.12 0.07 -0.13 9 6 -0.00 -0.10 -0.00 -0.00 0.07 -0.00 -0.00 0.19 -0.00 10 6 -0.00 -0.10 -0.00 -0.06 0.01 -0.06 0.12 0.07 0.13 11 6 0.00 -0.07 0.01 -0.04 -0.07 -0.03 0.11 -0.18 0.07 12 6 -0.00 0.08 -0.00 -0.04 0.07 -0.03 0.06 0.09 0.04 13 6 0.01 0.08 -0.00 -0.06 -0.02 -0.06 0.04 -0.04 0.05 14 6 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 15 6 -0.01 0.08 0.00 0.06 -0.02 0.06 -0.04 -0.04 -0.05 16 6 0.00 0.08 0.00 0.04 0.07 0.03 -0.06 0.09 -0.04 17 1 0.22 0.14 0.21 0.22 0.13 0.18 0.20 0.16 0.27 18 1 -0.09 -0.17 -0.02 -0.14 -0.23 -0.07 0.04 0.05 0.17 19 1 0.06 -0.14 0.02 0.06 -0.17 0.01 0.09 -0.01 0.06 20 1 -0.07 0.20 -0.05 0.07 -0.19 0.14 0.01 -0.01 -0.10 21 1 -0.07 0.03 -0.04 0.14 0.01 0.10 -0.10 -0.07 -0.07 22 1 -0.05 -0.01 0.01 -0.01 0.31 -0.04 0.01 -0.31 0.02 23 1 0.25 -0.12 0.34 -0.13 0.06 -0.19 -0.09 0.08 -0.18 24 1 -0.25 -0.12 -0.34 0.13 0.06 0.19 0.09 0.08 0.18 25 1 0.00 -0.26 0.00 -0.00 0.14 -0.00 0.00 0.18 0.00 26 1 0.07 0.20 0.05 -0.07 -0.19 -0.14 -0.01 -0.01 0.10 27 1 0.05 -0.01 -0.01 0.01 0.31 0.04 -0.01 -0.31 -0.02 28 1 0.07 0.03 0.04 -0.14 0.01 -0.10 0.10 -0.07 0.07 29 1 0.09 -0.18 0.02 0.14 -0.23 0.07 -0.04 0.05 -0.17 30 1 -0.22 0.14 -0.21 -0.22 0.13 -0.18 -0.20 0.16 -0.27 31 1 -0.06 -0.14 -0.02 -0.06 -0.17 -0.01 -0.09 -0.01 -0.06 32 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 55 56 57 A A A Frequencies -- 1181.1897 1385.7177 1386.2891 Red. masses -- 4.0621 1.3508 1.3956 Frc consts -- 3.3392 1.5282 1.5803 IR Inten -- 13.4062 1.7676 3.5745 Atom AN X Y Z X Y Z X Y Z 1 75 -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 8 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 7 6 -0.13 0.09 -0.13 -0.03 0.00 -0.04 0.04 -0.03 0.04 8 6 0.05 0.21 0.04 0.03 0.03 0.04 -0.05 0.02 -0.04 9 6 0.14 0.00 0.19 0.00 -0.06 0.00 0.03 0.00 0.02 10 6 0.05 -0.21 0.04 -0.03 0.03 -0.04 -0.05 -0.03 -0.04 11 6 -0.13 -0.09 -0.13 0.03 0.00 0.04 0.04 0.03 0.04 12 6 0.05 -0.01 0.04 -0.04 -0.05 -0.05 -0.02 -0.01 -0.03 13 6 -0.01 -0.10 -0.00 -0.02 0.02 -0.02 -0.00 0.06 -0.00 14 6 -0.06 -0.00 -0.09 0.00 0.01 0.00 0.05 -0.00 0.05 15 6 -0.01 0.09 -0.00 0.02 0.02 0.02 -0.00 -0.06 -0.00 16 6 0.05 0.01 0.04 0.04 -0.05 0.05 -0.02 0.01 -0.03 17 1 -0.09 -0.01 -0.02 0.17 0.06 0.30 0.04 0.01 0.04 18 1 0.12 0.23 0.08 0.06 0.27 0.26 -0.02 0.01 0.10 19 1 -0.03 0.19 0.02 0.28 0.25 0.11 0.11 -0.01 0.04 20 1 0.11 -0.27 0.12 0.08 -0.11 0.10 0.20 -0.24 0.00 21 1 0.12 -0.10 0.11 0.06 -0.09 0.10 -0.07 -0.30 0.11 22 1 0.07 -0.08 -0.03 0.00 -0.14 -0.04 -0.00 -0.31 -0.04 23 1 -0.26 0.02 -0.16 -0.03 -0.01 0.03 -0.25 0.12 -0.16 24 1 -0.26 -0.02 -0.16 0.02 -0.01 -0.03 -0.25 -0.12 -0.16 25 1 -0.07 0.00 -0.09 -0.00 -0.08 -0.00 -0.12 0.00 -0.28 26 1 0.11 0.27 0.12 -0.07 -0.10 -0.10 0.20 0.25 0.00 27 1 0.07 0.08 -0.03 -0.00 -0.14 0.04 -0.00 0.31 -0.05 28 1 0.12 0.10 0.11 -0.06 -0.08 -0.10 -0.06 0.30 0.11 29 1 0.12 -0.23 0.08 -0.06 0.27 -0.25 -0.02 -0.02 0.10 30 1 -0.09 0.01 -0.02 -0.17 0.06 -0.30 0.05 -0.01 0.05 31 1 -0.03 -0.19 0.02 -0.28 0.25 -0.11 0.12 0.01 0.04 32 16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 58 59 60 A A A Frequencies -- 1397.8044 1400.3406 1405.3912 Red. masses -- 1.1951 1.2091 1.1972 Frc consts -- 1.3757 1.3969 1.3932 IR Inten -- 6.9296 1.4252 17.8536 Atom AN X Y Z X Y Z X Y Z 1 75 -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 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.02 0.01 0.02 8 6 0.01 0.00 0.01 0.00 -0.02 -0.00 -0.01 0.04 -0.01 9 6 -0.01 0.00 -0.00 0.00 0.03 0.00 -0.01 0.00 -0.00 10 6 0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.01 -0.04 -0.01 11 6 -0.00 0.01 -0.01 0.01 0.01 0.01 0.02 -0.01 0.02 12 6 -0.04 -0.04 -0.06 -0.01 -0.02 -0.02 0.01 0.01 0.02 13 6 -0.00 0.01 -0.00 0.02 -0.08 0.01 -0.01 0.03 -0.00 14 6 -0.05 -0.00 -0.04 0.00 -0.01 0.00 -0.07 -0.00 -0.05 15 6 -0.00 -0.01 -0.00 -0.02 -0.08 -0.01 -0.01 -0.03 -0.00 16 6 -0.04 0.04 -0.06 0.01 -0.02 0.02 0.01 -0.01 0.02 17 1 0.11 0.07 0.28 0.05 0.02 0.11 -0.04 -0.03 -0.12 18 1 0.02 0.19 0.32 0.01 0.09 0.13 -0.02 -0.08 -0.14 19 1 0.33 0.20 0.12 0.13 0.08 0.05 -0.13 -0.10 -0.05 20 1 0.02 -0.02 0.02 -0.23 0.29 0.01 0.14 -0.18 -0.03 21 1 0.00 -0.00 0.01 0.02 0.36 -0.19 -0.02 -0.22 0.10 22 1 -0.02 -0.02 0.00 -0.07 0.33 0.10 0.05 -0.18 -0.05 23 1 0.22 -0.05 0.07 0.00 0.00 -0.01 0.37 -0.06 0.08 24 1 0.22 0.05 0.07 -0.00 0.00 0.01 0.37 0.06 0.08 25 1 0.10 0.00 0.26 -0.00 0.02 -0.00 0.18 0.00 0.45 26 1 0.02 0.02 0.02 0.23 0.29 -0.01 0.14 0.18 -0.03 27 1 -0.02 0.02 0.00 0.07 0.33 -0.10 0.05 0.19 -0.05 28 1 0.00 0.00 0.00 -0.02 0.36 0.19 -0.02 0.23 0.10 29 1 0.02 -0.19 0.32 -0.01 0.08 -0.13 -0.02 0.09 -0.14 30 1 0.12 -0.07 0.28 -0.05 0.02 -0.11 -0.04 0.03 -0.12 31 1 0.33 -0.20 0.12 -0.12 0.08 -0.05 -0.13 0.10 -0.05 32 16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 61 62 63 A A A Frequencies -- 1422.9177 1427.9681 1442.3793 Red. masses -- 2.0749 2.5261 1.5123 Frc consts -- 2.4751 3.0349 1.8537 IR Inten -- 2.8825 0.9339 1.6910 Atom AN X Y Z X Y Z X Y Z 1 75 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 8 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 7 6 0.10 0.04 0.11 -0.06 0.04 -0.07 -0.02 0.02 -0.02 8 6 -0.06 -0.06 -0.06 0.11 -0.12 0.09 0.02 -0.11 0.02 9 6 0.00 0.07 0.00 -0.10 0.00 -0.08 0.00 0.09 0.00 10 6 0.06 -0.06 0.06 0.11 0.12 0.09 -0.02 -0.11 -0.02 11 6 -0.10 0.04 -0.11 -0.06 -0.04 -0.07 0.02 0.02 0.02 12 6 -0.05 -0.01 -0.07 0.02 -0.02 0.02 0.01 -0.03 0.01 13 6 0.02 0.03 0.03 -0.06 0.09 -0.03 -0.01 0.04 -0.01 14 6 -0.00 -0.02 -0.00 0.05 0.00 0.04 -0.00 -0.06 0.00 15 6 -0.02 0.03 -0.03 -0.06 -0.09 -0.03 0.01 0.04 0.01 16 6 0.05 -0.01 0.07 0.02 0.02 0.02 -0.01 -0.03 -0.01 17 1 -0.04 -0.01 -0.01 0.00 0.04 0.18 -0.01 0.05 0.22 18 1 -0.09 -0.07 0.35 0.07 0.09 -0.17 0.05 0.06 -0.18 19 1 0.34 -0.10 0.11 -0.15 0.25 -0.05 -0.15 0.27 -0.06 20 1 0.10 -0.11 -0.20 0.08 -0.09 0.07 0.03 -0.02 -0.03 21 1 -0.22 -0.15 -0.10 0.19 -0.14 0.28 -0.04 -0.02 -0.00 22 1 -0.05 0.00 0.04 0.18 -0.19 -0.19 -0.02 0.01 -0.01 23 1 0.09 0.02 -0.04 -0.07 0.02 0.01 0.34 0.05 -0.09 24 1 -0.09 0.02 0.04 -0.07 -0.02 0.01 -0.34 0.05 0.09 25 1 0.00 0.19 0.00 -0.01 -0.00 -0.08 0.00 0.57 -0.00 26 1 -0.10 -0.11 0.20 0.08 0.09 0.07 -0.03 -0.02 0.03 27 1 0.05 0.00 -0.04 0.18 0.19 -0.19 0.02 0.01 0.01 28 1 0.22 -0.15 0.10 0.20 0.14 0.28 0.04 -0.02 0.00 29 1 0.09 -0.07 -0.35 0.07 -0.09 -0.17 -0.05 0.06 0.18 30 1 0.04 -0.01 0.01 0.00 -0.04 0.18 0.01 0.05 -0.22 31 1 -0.34 -0.10 -0.11 -0.15 -0.25 -0.05 0.15 0.26 0.06 32 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 64 65 66 A A A Frequencies -- 1450.5275 1459.3100 1462.8991 Red. masses -- 1.5395 1.0456 1.2423 Frc consts -- 1.9085 1.3119 1.5664 IR Inten -- 3.6182 0.6557 9.8298 Atom AN X Y Z X Y Z X Y Z 1 75 -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 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 6 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.03 0.02 0.03 8 6 -0.00 -0.09 -0.01 -0.00 -0.01 0.00 -0.00 0.05 -0.02 9 6 0.10 -0.00 0.10 -0.00 -0.01 -0.00 -0.06 -0.00 -0.04 10 6 -0.00 0.09 -0.01 0.00 -0.01 -0.00 -0.00 -0.05 -0.02 11 6 -0.01 -0.01 -0.01 0.02 0.01 0.01 0.03 -0.02 0.03 12 6 0.01 -0.02 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.01 13 6 0.02 0.04 0.01 -0.02 -0.00 -0.00 0.01 -0.02 -0.02 14 6 -0.04 0.00 -0.04 0.00 -0.02 0.00 0.01 0.00 0.04 15 6 0.02 -0.04 0.01 0.02 -0.00 0.00 0.01 0.02 -0.02 16 6 0.01 0.02 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.01 17 1 -0.04 0.05 0.19 0.20 -0.08 -0.24 0.01 0.04 0.18 18 1 0.03 0.00 -0.19 0.04 0.17 0.13 0.02 0.02 -0.21 19 1 -0.15 0.24 -0.06 0.08 -0.29 0.03 -0.15 0.19 -0.07 20 1 0.14 -0.15 -0.13 -0.11 0.14 -0.02 0.01 -0.01 0.36 21 1 -0.33 -0.07 -0.23 0.20 0.01 0.18 0.06 0.21 -0.08 22 1 -0.23 0.12 0.14 0.22 -0.04 -0.13 -0.24 -0.16 0.10 23 1 0.00 -0.01 -0.02 0.21 0.02 -0.02 0.05 0.16 -0.18 24 1 0.00 0.01 -0.02 -0.21 0.02 0.02 0.05 -0.16 -0.18 25 1 -0.01 -0.00 0.02 0.00 0.29 0.00 0.06 -0.00 0.12 26 1 0.14 0.15 -0.13 0.11 0.14 0.02 0.01 0.01 0.36 27 1 -0.23 -0.12 0.15 -0.22 -0.04 0.13 -0.24 0.16 0.10 28 1 -0.33 0.07 -0.23 -0.20 0.00 -0.18 0.06 -0.21 -0.08 29 1 0.03 -0.00 -0.19 -0.04 0.17 -0.13 0.02 -0.02 -0.21 30 1 -0.04 -0.05 0.19 -0.20 -0.08 0.24 0.02 -0.04 0.18 31 1 -0.15 -0.24 -0.06 -0.08 -0.29 -0.03 -0.15 -0.19 -0.07 32 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1464.3059 1468.2024 1475.9133 Red. masses -- 1.0488 1.3745 1.0633 Frc consts -- 1.3249 1.7456 1.3646 IR Inten -- 4.2994 32.3827 0.7285 Atom AN X Y Z X Y Z X Y Z 1 75 -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 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.00 0.00 0.02 0.04 0.05 0.03 -0.01 -0.01 0.00 8 6 0.01 -0.00 -0.00 -0.01 0.07 0.00 0.02 0.00 0.01 9 6 0.00 0.01 0.00 -0.05 0.00 -0.07 -0.01 0.00 -0.02 10 6 -0.01 -0.00 0.00 -0.01 -0.07 0.00 0.02 -0.00 0.01 11 6 0.00 0.00 -0.02 0.04 -0.05 0.03 -0.01 0.01 0.00 12 6 -0.03 -0.01 0.01 -0.00 -0.03 -0.02 -0.03 -0.00 0.01 13 6 0.02 0.01 -0.00 0.00 -0.02 0.01 0.01 0.01 -0.01 14 6 -0.00 0.00 0.00 0.04 -0.00 -0.02 0.01 0.00 -0.02 15 6 -0.02 0.01 0.00 0.00 0.02 0.01 0.01 -0.01 -0.01 16 6 0.03 -0.01 -0.01 -0.00 0.03 -0.02 -0.03 0.00 0.01 17 1 0.36 -0.05 -0.10 -0.17 0.05 0.18 0.36 -0.05 -0.13 18 1 0.10 0.31 -0.12 -0.04 -0.13 -0.08 0.10 0.32 -0.06 19 1 -0.12 -0.17 -0.05 -0.04 0.23 -0.03 -0.07 -0.20 -0.02 20 1 0.11 -0.13 0.11 0.03 -0.06 -0.13 0.08 -0.10 0.11 21 1 -0.17 0.04 -0.17 -0.06 -0.09 -0.02 -0.07 0.03 -0.08 22 1 -0.26 -0.01 0.14 0.04 0.06 0.00 -0.17 -0.05 0.08 23 1 -0.02 0.00 -0.00 -0.10 -0.30 0.41 -0.05 -0.19 0.24 24 1 0.02 -0.00 0.00 -0.10 0.30 0.41 -0.04 0.19 0.24 25 1 0.00 -0.02 0.00 -0.10 -0.00 -0.26 -0.05 -0.00 -0.13 26 1 -0.11 -0.13 -0.11 0.02 0.05 -0.12 0.08 0.10 0.12 27 1 0.26 -0.01 -0.14 0.04 -0.06 0.00 -0.17 0.05 0.08 28 1 0.17 0.04 0.17 -0.06 0.09 -0.02 -0.07 -0.03 -0.08 29 1 -0.10 0.30 0.12 -0.04 0.13 -0.08 0.10 -0.32 -0.05 30 1 -0.36 -0.05 0.10 -0.17 -0.05 0.18 0.36 0.05 -0.13 31 1 0.12 -0.17 0.05 -0.04 -0.23 -0.03 -0.07 0.20 -0.02 32 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 1477.0052 1486.6380 1496.5157 Red. masses -- 1.0944 1.1998 1.5011 Frc consts -- 1.4066 1.5623 1.9807 IR Inten -- 0.6640 24.8947 1.9703 Atom AN X Y Z X Y Z X Y Z 1 75 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 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.01 -0.01 -0.00 0.02 0.00 0.04 0.07 0.01 0.08 8 6 0.00 0.03 -0.01 -0.04 0.01 -0.03 -0.05 -0.03 -0.06 9 6 -0.00 -0.05 -0.00 0.04 0.00 0.03 0.00 0.05 0.00 10 6 0.00 0.03 0.01 -0.04 -0.01 -0.03 0.05 -0.03 0.06 11 6 -0.01 -0.01 0.00 0.03 -0.00 0.04 -0.07 0.01 -0.08 12 6 0.01 0.02 -0.00 -0.02 -0.03 -0.00 -0.02 -0.02 -0.02 13 6 0.01 -0.00 -0.03 -0.01 -0.02 0.02 -0.01 0.01 -0.01 14 6 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 15 6 -0.01 -0.00 0.03 -0.01 0.02 0.02 0.01 0.01 0.01 16 6 -0.01 0.02 0.00 -0.02 0.03 -0.00 0.02 -0.02 0.02 17 1 -0.16 -0.01 -0.07 0.29 0.02 0.14 0.12 0.04 0.17 18 1 -0.06 -0.15 0.10 0.10 0.26 -0.23 0.02 0.07 -0.19 19 1 0.08 -0.04 0.03 -0.18 0.08 -0.07 -0.13 0.11 -0.07 20 1 0.03 -0.03 0.40 -0.13 0.16 -0.22 -0.12 0.17 0.24 21 1 0.07 0.19 -0.05 0.10 -0.06 0.12 0.27 0.15 0.15 22 1 -0.25 -0.23 0.09 0.27 0.08 -0.12 0.08 -0.29 -0.09 23 1 0.23 0.01 -0.00 0.01 0.05 -0.08 -0.16 -0.00 -0.01 24 1 -0.23 0.02 0.01 0.01 -0.05 -0.08 0.16 -0.00 0.01 25 1 -0.00 0.28 -0.00 0.01 -0.00 0.03 -0.00 -0.19 -0.00 26 1 -0.03 -0.03 -0.40 -0.13 -0.16 -0.22 0.12 0.17 -0.24 27 1 0.25 -0.23 -0.09 0.27 -0.08 -0.12 -0.08 -0.28 0.09 28 1 -0.07 0.19 0.05 0.10 0.06 0.11 -0.26 0.15 -0.15 29 1 0.06 -0.16 -0.10 0.10 -0.26 -0.23 -0.02 0.07 0.18 30 1 0.17 -0.01 0.07 0.29 -0.02 0.14 -0.12 0.04 -0.17 31 1 -0.08 -0.03 -0.03 -0.18 -0.08 -0.07 0.13 0.11 0.07 32 16 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 73 74 75 A A A Frequencies -- 1502.5717 1512.7031 1557.7726 Red. masses -- 1.5873 2.2131 5.0084 Frc consts -- 2.1114 2.9838 7.1608 IR Inten -- 10.0052 46.7880 38.7503 Atom AN X Y Z X Y Z X Y Z 1 75 -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 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 7 6 -0.00 -0.08 -0.01 -0.07 0.04 -0.07 -0.05 -0.38 -0.06 8 6 -0.05 -0.05 -0.04 0.04 -0.15 0.03 0.05 0.11 0.07 9 6 0.11 0.00 0.09 -0.00 0.17 -0.00 -0.07 0.00 -0.06 10 6 -0.05 0.04 -0.04 -0.04 -0.15 -0.02 0.05 -0.11 0.07 11 6 -0.00 0.08 -0.01 0.07 0.04 0.07 -0.05 0.38 -0.06 12 6 0.02 0.01 0.01 0.02 0.01 0.01 0.04 0.06 0.03 13 6 -0.01 0.02 -0.02 -0.01 0.05 -0.02 -0.01 -0.03 -0.00 14 6 -0.03 -0.00 -0.06 0.00 -0.00 0.00 0.01 0.00 0.03 15 6 -0.01 -0.02 -0.02 0.01 0.05 0.02 -0.01 0.03 -0.00 16 6 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.04 -0.06 0.03 17 1 -0.07 0.04 0.08 -0.13 -0.06 -0.20 0.08 0.14 0.28 18 1 -0.02 -0.10 -0.05 -0.01 -0.04 0.23 -0.01 -0.10 -0.19 19 1 -0.04 0.08 -0.01 0.16 -0.13 0.07 -0.12 0.14 -0.04 20 1 -0.10 0.15 0.28 0.03 -0.01 0.21 0.06 -0.12 -0.16 21 1 0.24 0.15 0.13 0.05 0.10 0.01 -0.11 -0.12 -0.05 22 1 0.02 -0.29 -0.06 -0.11 -0.13 0.01 -0.00 0.24 0.02 23 1 -0.02 -0.23 0.27 -0.36 -0.00 -0.05 0.02 0.05 -0.04 24 1 -0.02 0.23 0.27 0.36 -0.00 0.05 0.02 -0.05 -0.04 25 1 -0.06 -0.00 -0.11 0.00 -0.36 0.00 0.01 -0.00 0.02 26 1 -0.10 -0.16 0.29 -0.03 -0.01 -0.21 0.06 0.12 -0.16 27 1 0.02 0.29 -0.06 0.11 -0.13 -0.01 -0.00 -0.24 0.02 28 1 0.24 -0.15 0.13 -0.05 0.10 -0.01 -0.11 0.12 -0.05 29 1 -0.02 0.10 -0.06 0.01 -0.04 -0.23 -0.01 0.10 -0.19 30 1 -0.07 -0.04 0.08 0.13 -0.06 0.20 0.09 -0.14 0.28 31 1 -0.04 -0.08 -0.01 -0.16 -0.13 -0.07 -0.12 -0.14 -0.04 32 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 76 77 78 A A A Frequencies -- 3012.2065 3013.8805 3015.5040 Red. masses -- 1.0403 1.0400 1.0397 Frc consts -- 5.5615 5.5659 5.5702 IR Inten -- 58.3394 0.0143 85.5585 Atom AN X Y Z X Y Z X Y Z 1 75 -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 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 -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 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.01 -0.03 0.01 0.01 0.03 -0.00 -0.00 -0.01 13 6 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.01 14 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.01 16 6 -0.01 0.01 -0.03 -0.01 0.01 -0.03 0.00 -0.00 0.01 17 1 0.01 0.25 -0.09 -0.00 -0.24 0.09 0.00 0.09 -0.03 18 1 0.33 -0.12 0.01 -0.33 0.12 -0.02 0.13 -0.05 0.01 19 1 -0.21 -0.01 0.47 0.20 0.02 -0.44 -0.08 -0.01 0.18 20 1 -0.09 -0.06 0.00 0.12 0.08 -0.00 0.28 0.19 -0.00 21 1 0.09 -0.05 -0.10 -0.12 0.06 0.14 -0.31 0.17 0.36 22 1 0.04 -0.01 0.08 -0.05 0.01 -0.10 -0.13 0.03 -0.26 23 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 24 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 25 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 -0.09 0.06 0.00 -0.12 0.08 0.00 -0.27 0.18 0.00 27 1 0.04 0.01 0.08 0.05 0.01 0.10 0.13 0.02 0.24 28 1 0.08 0.05 -0.10 0.11 0.06 -0.14 0.29 0.16 -0.35 29 1 0.33 0.12 0.01 0.33 0.12 0.02 -0.13 -0.05 -0.01 30 1 0.01 -0.25 -0.09 0.00 -0.24 -0.09 -0.00 0.09 0.03 31 1 -0.21 0.01 0.48 -0.20 0.02 0.45 0.08 -0.01 -0.18 32 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3015.8633 3027.3504 3092.0852 Red. masses -- 1.0396 1.0385 1.0964 Frc consts -- 5.5711 5.6078 6.1761 IR Inten -- 48.3773 53.4577 13.1232 Atom AN X Y Z X Y Z X Y Z 1 75 -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 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 6 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 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.05 -0.00 0.03 13 6 0.01 -0.03 -0.01 -0.00 0.00 0.00 0.02 0.00 -0.01 14 6 -0.01 -0.00 -0.00 -0.05 -0.00 -0.02 -0.00 0.00 0.00 15 6 0.01 0.03 -0.01 -0.00 -0.00 0.00 0.02 -0.00 -0.01 16 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.05 0.00 0.03 17 1 0.00 0.06 -0.02 -0.00 -0.01 0.00 -0.01 0.15 -0.04 18 1 0.09 -0.03 0.00 -0.01 0.00 -0.00 0.47 -0.17 0.04 19 1 -0.06 -0.00 0.14 0.01 0.00 -0.02 0.16 0.01 -0.37 20 1 0.27 0.18 -0.00 -0.04 -0.03 0.00 -0.14 -0.10 -0.00 21 1 -0.30 0.16 0.35 0.05 -0.03 -0.06 -0.09 0.05 0.11 22 1 -0.13 0.03 -0.25 0.01 -0.00 0.02 0.03 -0.01 0.05 23 1 -0.01 0.07 0.05 -0.04 0.39 0.28 0.00 -0.00 -0.00 24 1 -0.01 -0.07 0.05 -0.04 -0.39 0.28 0.00 0.00 -0.00 25 1 0.08 0.00 -0.04 0.64 -0.00 -0.32 0.01 0.00 -0.00 26 1 0.29 -0.19 -0.01 -0.04 0.03 0.00 -0.14 0.10 -0.00 27 1 -0.14 -0.03 -0.26 0.01 0.00 0.02 0.03 0.01 0.05 28 1 -0.31 -0.17 0.37 0.05 0.03 -0.06 -0.09 -0.06 0.11 29 1 0.10 0.03 0.00 -0.01 -0.00 -0.00 0.46 0.17 0.04 30 1 0.00 -0.06 -0.02 -0.00 0.01 0.00 -0.01 -0.15 -0.04 31 1 -0.06 0.00 0.14 0.01 -0.00 -0.02 0.15 -0.01 -0.37 32 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3093.2206 3094.7298 3094.9559 Red. masses -- 1.0974 1.0972 1.0969 Frc consts -- 6.1865 6.1912 6.1903 IR Inten -- 0.1845 0.7399 37.1438 Atom AN X Y Z X Y Z X Y Z 1 75 -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 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 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 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.05 0.00 0.03 0.02 -0.00 -0.01 -0.02 0.00 0.01 13 6 0.02 0.01 -0.02 0.04 0.01 -0.03 -0.05 -0.01 0.04 14 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 6 -0.02 0.01 0.02 -0.05 0.01 0.04 -0.04 0.01 0.03 16 6 0.05 0.00 -0.03 -0.03 -0.00 0.01 -0.02 -0.00 0.01 17 1 -0.01 0.13 -0.04 0.00 -0.02 0.00 -0.00 0.02 -0.01 18 1 0.44 -0.16 0.04 -0.19 0.07 -0.02 0.21 -0.08 0.02 19 1 0.16 0.01 -0.38 -0.06 -0.01 0.13 0.06 0.01 -0.13 20 1 -0.16 -0.11 -0.00 -0.33 -0.23 -0.01 0.43 0.30 0.01 21 1 -0.11 0.06 0.13 -0.21 0.13 0.26 0.28 -0.16 -0.34 22 1 0.04 -0.01 0.06 0.09 -0.02 0.14 -0.11 0.02 -0.19 23 1 -0.00 0.01 0.00 -0.00 0.02 0.02 -0.00 0.01 0.01 24 1 0.00 0.01 -0.00 0.00 0.02 -0.01 -0.00 -0.02 0.01 25 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.05 0.00 0.02 26 1 0.17 -0.12 0.00 0.42 -0.29 0.01 0.34 -0.24 0.01 27 1 -0.04 -0.01 -0.07 -0.11 -0.02 -0.18 -0.09 -0.02 -0.14 28 1 0.11 0.07 -0.13 0.27 0.16 -0.33 0.22 0.13 -0.26 29 1 -0.44 -0.16 -0.04 0.24 0.09 0.02 0.17 0.06 0.01 30 1 0.01 0.14 0.04 -0.01 -0.03 -0.01 -0.00 -0.02 -0.01 31 1 -0.16 0.01 0.38 0.07 -0.01 -0.17 0.04 -0.00 -0.11 32 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3111.6812 3127.0497 3130.5038 Red. masses -- 1.0983 1.1010 1.0994 Frc consts -- 6.2655 6.3433 6.3480 IR Inten -- 14.1959 3.6265 48.7149 Atom AN X Y Z X Y Z X Y Z 1 75 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 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 -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 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 13 6 -0.01 -0.00 -0.01 -0.04 -0.01 -0.04 -0.04 -0.01 -0.05 14 6 -0.05 0.00 0.07 0.00 -0.05 -0.00 0.01 0.00 -0.01 15 6 -0.01 0.00 -0.01 0.03 -0.01 0.04 -0.04 0.01 -0.05 16 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 17 1 -0.00 -0.01 0.00 -0.00 -0.08 0.02 -0.00 -0.08 0.03 18 1 0.01 -0.00 0.00 0.04 -0.01 0.00 0.04 -0.01 0.00 19 1 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 20 1 0.07 0.05 -0.00 0.25 0.18 -0.01 0.26 0.18 -0.01 21 1 -0.00 0.00 0.00 -0.07 0.03 0.06 -0.08 0.03 0.07 22 1 0.04 -0.01 0.07 0.24 -0.06 0.46 0.27 -0.06 0.52 23 1 0.02 -0.42 -0.28 -0.02 0.28 0.21 -0.00 0.07 0.05 24 1 0.02 0.42 -0.28 0.02 0.28 -0.21 -0.01 -0.09 0.06 25 1 0.61 -0.00 -0.29 -0.00 -0.01 0.00 -0.08 0.00 0.04 26 1 0.07 -0.05 -0.00 -0.24 0.17 0.01 0.27 -0.19 -0.01 27 1 0.04 0.01 0.07 -0.23 -0.06 -0.44 0.28 0.07 0.53 28 1 -0.00 -0.00 0.00 0.06 0.03 -0.06 -0.08 -0.04 0.07 29 1 0.01 0.00 0.00 -0.04 -0.01 -0.00 0.05 0.01 0.00 30 1 -0.00 0.01 0.00 0.00 -0.07 -0.02 -0.00 0.09 0.03 31 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 32 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 88 89 90 A A A Frequencies -- 3137.2035 3141.2177 3142.0262 Red. masses -- 1.0994 1.0987 1.0985 Frc consts -- 6.3753 6.3875 6.3898 IR Inten -- 20.7877 19.7211 0.9693 Atom AN X Y Z X Y Z X Y Z 1 75 -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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 -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 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.01 -0.05 0.02 0.02 -0.06 0.03 13 6 0.02 0.01 0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 14 6 0.00 -0.08 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 15 6 -0.02 0.01 -0.02 0.01 -0.00 0.01 -0.01 0.00 -0.00 16 6 -0.00 -0.01 -0.00 -0.01 -0.06 -0.03 0.01 0.05 0.02 17 1 0.00 0.09 -0.03 0.02 0.57 -0.19 0.02 0.62 -0.20 18 1 -0.04 0.01 -0.00 -0.24 0.08 -0.01 -0.27 0.09 -0.01 19 1 0.01 -0.00 -0.02 0.05 -0.01 -0.11 0.06 -0.01 -0.11 20 1 -0.11 -0.08 0.01 0.08 0.05 0.00 0.07 0.05 0.00 21 1 0.04 -0.02 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 1 -0.14 0.03 -0.26 0.04 -0.01 0.08 0.03 -0.01 0.07 23 1 -0.04 0.49 0.36 0.00 -0.05 -0.03 -0.00 0.00 0.00 24 1 0.04 0.49 -0.36 -0.00 -0.04 0.03 -0.00 -0.00 0.00 25 1 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 26 1 0.11 -0.08 -0.01 -0.08 0.06 0.00 0.07 -0.04 0.00 27 1 0.14 0.03 0.27 -0.05 -0.01 -0.09 0.03 0.01 0.06 28 1 -0.04 -0.02 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 1 0.04 0.01 0.00 0.26 0.08 0.01 -0.25 -0.08 -0.01 30 1 -0.00 0.10 0.03 -0.02 0.62 0.20 0.02 -0.57 -0.19 31 1 -0.01 -0.00 0.02 -0.06 -0.01 0.12 0.05 0.01 -0.10 32 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 75 and mass 186.95600 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 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 16 and mass 31.97207 Molecular mass: 497.92865 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4310.616277710.728118469.39695 X 0.99999 -0.00000 -0.00423 Y 0.00000 1.00000 -0.00003 Z 0.00423 0.00003 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02009 0.01123 0.01023 Rotational constants (GHZ): 0.41867 0.23406 0.21309 Zero-point vibrational energy 613982.2 (Joules/Mol) 146.74527 (Kcal/Mol) Warning -- explicit consideration of 39 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.92 70.87 80.61 150.96 166.22 (Kelvin) 170.15 172.40 189.50 215.59 235.83 253.60 259.58 259.73 276.65 280.60 282.23 299.81 323.14 336.53 362.40 430.01 432.30 449.17 460.80 465.21 475.75 478.41 542.98 608.43 624.68 640.50 662.13 679.07 753.80 780.61 781.63 789.13 865.50 890.22 899.43 1165.11 1175.89 1389.05 1393.71 1423.23 1476.16 1490.33 1492.20 1495.96 1498.92 1564.75 1571.29 1610.35 1691.78 1699.47 1993.74 1994.56 2011.13 2014.78 2022.04 2047.26 2054.53 2075.26 2086.99 2099.62 2104.79 2106.81 2112.42 2123.51 2125.08 2138.94 2153.15 2161.87 2176.44 2241.29 4333.89 4336.30 4338.64 4339.15 4355.68 4448.82 4450.45 4452.63 4452.95 4477.02 4499.13 4504.10 4513.74 4519.51 4520.67 Zero-point correction= 0.233853 (Hartree/Particle) Thermal correction to Energy= 0.255876 Thermal correction to Enthalpy= 0.256820 Thermal correction to Gibbs Free Energy= 0.183450 Sum of electronic and zero-point Energies= -2533.800129 Sum of electronic and thermal Energies= -2533.778106 Sum of electronic and thermal Enthalpies= -2533.777162 Sum of electronic and thermal Free Energies= -2533.850532 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 160.565 78.406 154.420 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.503 Rotational 0.889 2.981 33.998 Vibrational 158.787 72.444 75.920 Vibration 1 0.595 1.978 4.902 Vibration 2 0.595 1.978 4.847 Vibration 3 0.596 1.975 4.592 Vibration 4 0.605 1.945 3.361 Vibration 5 0.608 1.937 3.174 Vibration 6 0.608 1.934 3.129 Vibration 7 0.609 1.933 3.103 Vibration 8 0.612 1.922 2.921 Vibration 9 0.618 1.903 2.674 Vibration 10 0.623 1.887 2.504 Vibration 11 0.628 1.872 2.368 Vibration 12 0.629 1.866 2.324 Vibration 13 0.629 1.866 2.323 Vibration 14 0.634 1.851 2.206 Vibration 15 0.636 1.847 2.180 Vibration 16 0.636 1.845 2.169 Vibration 17 0.642 1.828 2.058 Vibration 18 0.649 1.804 1.922 Vibration 19 0.654 1.789 1.849 Vibration 20 0.664 1.760 1.717 Vibration 21 0.692 1.676 1.423 Vibration 22 0.693 1.673 1.414 Vibration 23 0.701 1.650 1.351 Vibration 24 0.706 1.635 1.309 Vibration 25 0.708 1.629 1.293 Vibration 26 0.713 1.614 1.257 Vibration 27 0.714 1.611 1.248 Vibration 28 0.748 1.518 1.050 Vibration 29 0.785 1.420 0.882 Vibration 30 0.795 1.396 0.845 Vibration 31 0.805 1.372 0.811 Vibration 32 0.818 1.338 0.766 Vibration 33 0.829 1.312 0.732 Vibration 34 0.879 1.197 0.601 Vibration 35 0.898 1.156 0.560 Vibration 36 0.898 1.154 0.558 Vibration 37 0.904 1.143 0.547 Vibration 38 0.960 1.029 0.447 Vibration 39 0.979 0.992 0.419 Q Log10(Q) Ln(Q) Total Bot 0.415825D-84 -84.381090 -194.294639 Total V=0 0.152736D+24 23.183943 53.383001 Vib (Bot) 0.158532D-99 -99.799883 -229.797724 Vib (Bot) 1 0.431637D+01 0.635119 1.462416 Vib (Bot) 2 0.419701D+01 0.622940 1.434373 Vib (Bot) 3 0.368726D+01 0.566704 1.304884 Vib (Bot) 4 0.195407D+01 0.290940 0.669915 Vib (Bot) 5 0.177064D+01 0.248130 0.571341 Vib (Bot) 6 0.172872D+01 0.237724 0.547379 Vib (Bot) 7 0.170559D+01 0.231874 0.533910 Vib (Bot) 8 0.154716D+01 0.189535 0.436419 Vib (Bot) 9 0.135330D+01 0.131395 0.302547 Vib (Bot) 10 0.123190D+01 0.090574 0.208555 Vib (Bot) 11 0.114096D+01 0.057270 0.131868 Vib (Bot) 12 0.111309D+01 0.046530 0.107140 Vib (Bot) 13 0.111240D+01 0.046261 0.106521 Vib (Bot) 14 0.103999D+01 0.017028 0.039208 Vib (Bot) 15 0.102432D+01 0.010435 0.024029 Vib (Bot) 16 0.101796D+01 0.007732 0.017803 Vib (Bot) 17 0.953781D+00 -0.020551 -0.047321 Vib (Bot) 18 0.879007D+00 -0.056008 -0.128963 Vib (Bot) 19 0.840606D+00 -0.075408 -0.173633 Vib (Bot) 20 0.774174D+00 -0.111162 -0.255959 Vib (Bot) 21 0.636719D+00 -0.196052 -0.451427 Vib (Bot) 22 0.632785D+00 -0.198744 -0.457624 Vib (Bot) 23 0.604931D+00 -0.218294 -0.502640 Vib (Bot) 24 0.586851D+00 -0.231472 -0.532984 Vib (Bot) 25 0.580212D+00 -0.236413 -0.544362 Vib (Bot) 26 0.564830D+00 -0.248082 -0.571230 Vib (Bot) 27 0.561057D+00 -0.250993 -0.577932 Vib (Bot) 28 0.479966D+00 -0.318789 -0.734039 Vib (Bot) 29 0.414308D+00 -0.382677 -0.881146 Vib (Bot) 30 0.399998D+00 -0.397942 -0.916296 Vib (Bot) 31 0.386722D+00 -0.412601 -0.950049 Vib (Bot) 32 0.369531D+00 -0.432350 -0.995522 Vib (Bot) 33 0.356784D+00 -0.447595 -1.030625 Vib (Bot) 34 0.306981D+00 -0.512889 -1.180970 Vib (Bot) 35 0.291311D+00 -0.535643 -1.233364 Vib (Bot) 36 0.290738D+00 -0.536498 -1.235333 Vib (Bot) 37 0.286544D+00 -0.542809 -1.249863 Vib (Bot) 38 0.247828D+00 -0.605850 -1.395022 Vib (Bot) 39 0.236672D+00 -0.625853 -1.441080 Vib (V=0) 0.582303D+08 7.765149 17.879916 Vib (V=0) 1 0.484524D+01 0.685315 1.577996 Vib (V=0) 2 0.472669D+01 0.674557 1.553225 Vib (V=0) 3 0.422101D+01 0.625416 1.440074 Vib (V=0) 4 0.251703D+01 0.400888 0.923078 Vib (V=0) 5 0.233988D+01 0.369194 0.850101 Vib (V=0) 6 0.229957D+01 0.361647 0.832723 Vib (V=0) 7 0.227737D+01 0.357433 0.823019 Vib (V=0) 8 0.212594D+01 0.327552 0.754216 Vib (V=0) 9 0.194271D+01 0.288409 0.664086 Vib (V=0) 10 0.182950D+01 0.262332 0.604043 Vib (V=0) 11 0.174571D+01 0.241971 0.557159 Vib (V=0) 12 0.172023D+01 0.235587 0.542460 Vib (V=0) 13 0.171961D+01 0.235429 0.542095 Vib (V=0) 14 0.165394D+01 0.218519 0.503159 Vib (V=0) 15 0.163984D+01 0.214801 0.494597 Vib (V=0) 16 0.163413D+01 0.213286 0.491110 Vib (V=0) 17 0.157689D+01 0.197802 0.455456 Vib (V=0) 18 0.151126D+01 0.179340 0.412946 Vib (V=0) 19 0.147807D+01 0.169695 0.390736 Vib (V=0) 20 0.142160D+01 0.152777 0.351782 Vib (V=0) 21 0.130957D+01 0.117130 0.269702 Vib (V=0) 22 0.130648D+01 0.116104 0.267340 Vib (V=0) 23 0.128482D+01 0.108842 0.250618 Vib (V=0) 24 0.127097D+01 0.104135 0.239780 Vib (V=0) 25 0.126593D+01 0.102409 0.235805 Vib (V=0) 26 0.125434D+01 0.098416 0.226612 Vib (V=0) 27 0.125152D+01 0.097438 0.224360 Vib (V=0) 28 0.119309D+01 0.076672 0.176543 Vib (V=0) 29 0.114935D+01 0.060451 0.139194 Vib (V=0) 30 0.114031D+01 0.057023 0.131301 Vib (V=0) 31 0.113210D+01 0.053886 0.124077 Vib (V=0) 32 0.112173D+01 0.049890 0.114875 Vib (V=0) 33 0.111424D+01 0.046980 0.108175 Vib (V=0) 34 0.108672D+01 0.036117 0.083161 Vib (V=0) 35 0.107867D+01 0.032890 0.075731 Vib (V=0) 36 0.107838D+01 0.032774 0.075464 Vib (V=0) 37 0.107629D+01 0.031928 0.073518 Vib (V=0) 38 0.105805D+01 0.024506 0.056427 Vib (V=0) 39 0.105318D+01 0.022505 0.051819 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.436721D+09 8.640205 19.894806 Rotational 0.600605D+07 6.778589 15.608278 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000013408 -0.000046832 0.000017227 2 16 0.000001521 0.000006646 -0.000009352 3 16 -0.000003058 -0.000008818 0.000000099 4 16 0.000004215 0.000014300 0.000003780 5 16 -0.000030528 -0.000004974 0.000010140 6 8 0.000004719 0.000005852 0.000006003 7 6 -0.000006829 0.000029743 -0.000011734 8 6 -0.000011328 0.000009994 -0.000016678 9 6 0.000015842 -0.000008440 -0.000001014 10 6 0.000002420 0.000006381 0.000005621 11 6 -0.000001188 -0.000004312 0.000001096 12 6 0.000004619 -0.000000276 0.000005633 13 6 0.000001100 -0.000001580 0.000009989 14 6 -0.000004096 0.000005734 -0.000006128 15 6 -0.000004875 -0.000001614 -0.000005780 16 6 0.000004527 0.000003119 -0.000000577 17 1 0.000003530 -0.000000251 0.000002465 18 1 0.000003698 0.000000641 0.000002553 19 1 0.000004926 0.000002205 -0.000001327 20 1 0.000002346 -0.000000505 -0.000001270 21 1 0.000001575 0.000000903 -0.000006553 22 1 -0.000004425 0.000001689 -0.000006904 23 1 -0.000004030 -0.000002096 -0.000005760 24 1 -0.000004963 -0.000003846 -0.000003635 25 1 -0.000004999 -0.000000522 -0.000008205 26 1 0.000001301 0.000001638 -0.000000495 27 1 -0.000001710 0.000001051 -0.000002138 28 1 -0.000002153 -0.000000376 -0.000004550 29 1 0.000004361 0.000000834 0.000004003 30 1 0.000003694 0.000001333 0.000000815 31 1 0.000004101 0.000002371 -0.000000243 32 16 0.000002281 -0.000009990 0.000022918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046832 RMS 0.000008984 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022391 RMS 0.000003414 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 --- 0.00066 0.00077 0.00080 0.00125 0.00160 Eigenvalues --- 0.00342 0.00415 0.00597 0.00739 0.01163 Eigenvalues --- 0.01173 0.01323 0.01635 0.02530 0.02898 Eigenvalues --- 0.03070 0.03400 0.03628 0.03662 0.03876 Eigenvalues --- 0.04087 0.04179 0.04203 0.04227 0.04256 Eigenvalues --- 0.04311 0.04324 0.04407 0.04421 0.04449 Eigenvalues --- 0.04537 0.04637 0.04911 0.05574 0.05770 Eigenvalues --- 0.07711 0.08353 0.08791 0.09032 0.10086 Eigenvalues --- 0.10646 0.11890 0.12080 0.12126 0.12264 Eigenvalues --- 0.12312 0.12447 0.13923 0.14273 0.14711 Eigenvalues --- 0.14743 0.14751 0.14807 0.14988 0.15025 Eigenvalues --- 0.15482 0.15509 0.15669 0.15694 0.17850 Eigenvalues --- 0.17964 0.18382 0.18471 0.22805 0.24734 Eigenvalues --- 0.25094 0.28772 0.29399 0.31612 0.32826 Eigenvalues --- 0.32837 0.33015 0.33078 0.33264 0.33571 Eigenvalues --- 0.33621 0.33691 0.33892 0.34077 0.34079 Eigenvalues --- 0.34179 0.34321 0.34386 0.34460 0.34558 Eigenvalues --- 0.34576 0.34722 0.34755 0.36793 0.53382 Angle between quadratic step and forces= 68.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052208 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35222 0.00000 0.00000 0.00019 0.00019 4.35240 R2 4.35254 -0.00002 0.00000 -0.00014 -0.00014 4.35239 R3 3.20507 0.00000 0.00000 -0.00005 -0.00005 3.20502 R4 4.61457 0.00001 0.00000 0.00070 0.00070 4.61527 R5 4.35956 -0.00000 0.00000 -0.00016 -0.00016 4.35940 R6 4.31215 -0.00000 0.00000 -0.00070 -0.00070 4.31145 R7 4.35964 0.00000 0.00000 -0.00023 -0.00023 4.35941 R8 4.61447 0.00000 0.00000 0.00079 0.00079 4.61526 R9 3.94699 -0.00001 0.00000 -0.00011 -0.00011 3.94688 R10 3.85088 -0.00001 0.00000 -0.00004 -0.00004 3.85083 R11 3.94676 0.00001 0.00000 0.00012 0.00012 3.94689 R12 3.85092 -0.00001 0.00000 -0.00009 -0.00009 3.85083 R13 2.74620 0.00000 0.00000 0.00004 0.00004 2.74624 R14 2.66431 -0.00001 0.00000 -0.00011 -0.00011 2.66420 R15 2.83486 -0.00000 0.00000 -0.00001 -0.00001 2.83485 R16 2.72820 -0.00000 0.00000 0.00002 0.00002 2.72822 R17 2.83789 0.00000 0.00000 0.00001 0.00001 2.83790 R18 2.72816 0.00000 0.00000 0.00006 0.00006 2.72822 R19 2.83595 -0.00000 0.00000 0.00003 0.00003 2.83598 R20 2.74619 0.00000 0.00000 0.00005 0.00005 2.74624 R21 2.83789 0.00000 0.00000 0.00000 0.00000 2.83790 R22 2.83486 0.00000 0.00000 -0.00001 -0.00001 2.83485 R23 2.07489 0.00000 0.00000 0.00001 0.00001 2.07490 R24 2.08255 -0.00000 0.00000 -0.00001 -0.00001 2.08254 R25 2.08596 0.00000 0.00000 0.00001 0.00001 2.08597 R26 2.08088 0.00000 0.00000 0.00002 0.00002 2.08089 R27 2.08474 0.00000 0.00000 0.00001 0.00001 2.08475 R28 2.07680 -0.00000 0.00000 -0.00002 -0.00002 2.07678 R29 2.07736 -0.00000 0.00000 -0.00000 -0.00000 2.07736 R30 2.07735 0.00000 0.00000 0.00001 0.00001 2.07736 R31 2.08262 0.00000 0.00000 0.00001 0.00001 2.08263 R32 2.08090 0.00000 0.00000 0.00000 0.00000 2.08090 R33 2.07677 0.00000 0.00000 0.00001 0.00001 2.07678 R34 2.08475 0.00000 0.00000 0.00001 0.00001 2.08475 R35 2.08254 0.00000 0.00000 0.00000 0.00000 2.08254 R36 2.07491 -0.00000 0.00000 -0.00001 -0.00001 2.07490 R37 2.08597 0.00000 0.00000 0.00000 0.00000 2.08597 A1 1.79759 0.00000 0.00000 0.00000 0.00000 1.79759 A2 1.85373 0.00000 0.00000 -0.00011 -0.00011 1.85362 A3 1.90524 -0.00001 0.00000 -0.00061 -0.00061 1.90462 A4 2.46842 -0.00001 0.00000 -0.00054 -0.00054 2.46789 A5 2.18266 -0.00000 0.00000 -0.00011 -0.00011 2.18255 A6 1.55905 -0.00001 0.00000 -0.00026 -0.00026 1.55879 A7 1.44682 -0.00001 0.00000 -0.00042 -0.00042 1.44640 A8 1.85370 -0.00000 0.00000 -0.00006 -0.00006 1.85364 A9 1.44651 0.00000 0.00000 -0.00013 -0.00013 1.44638 A10 1.55903 -0.00000 0.00000 -0.00027 -0.00027 1.55876 A11 2.18273 -0.00000 0.00000 -0.00021 -0.00021 2.18252 A12 2.46808 0.00000 0.00000 -0.00020 -0.00020 2.46788 A13 1.90479 0.00000 0.00000 -0.00016 -0.00016 1.90463 A14 2.44882 0.00001 0.00000 0.00081 0.00081 2.44962 A15 1.83302 0.00001 0.00000 0.00086 0.00086 1.83388 A16 1.50161 0.00001 0.00000 0.00069 0.00069 1.50230 A17 1.83337 0.00000 0.00000 0.00049 0.00049 1.83386 A18 2.44913 0.00000 0.00000 0.00048 0.00048 2.44961 A19 1.02978 0.00000 0.00000 -0.00000 -0.00000 1.02977 A20 1.02223 -0.00000 0.00000 -0.00008 -0.00008 1.02215 A21 1.06335 -0.00000 0.00000 0.00005 0.00005 1.06340 A22 1.02225 -0.00000 0.00000 -0.00010 -0.00010 1.02215 A23 1.02979 -0.00000 0.00000 -0.00001 -0.00001 1.02977 A24 2.13199 -0.00000 0.00000 -0.00003 -0.00003 2.13196 A25 1.81043 -0.00000 0.00000 0.00003 0.00003 1.81046 A26 1.81044 -0.00000 0.00000 0.00003 0.00003 1.81047 A27 2.13197 -0.00000 0.00000 -0.00001 -0.00001 2.13196 A28 2.21152 0.00000 0.00000 0.00008 0.00008 2.21160 A29 1.89625 -0.00000 0.00000 0.00002 0.00002 1.89626 A30 2.20736 -0.00000 0.00000 -0.00019 -0.00019 2.20717 A31 2.17926 0.00000 0.00000 0.00017 0.00017 2.17944 A32 2.15386 -0.00000 0.00000 0.00008 0.00008 2.15394 A33 1.86939 0.00000 0.00000 0.00001 0.00001 1.86940 A34 2.18366 0.00000 0.00000 -0.00006 -0.00006 2.18360 A35 2.22261 -0.00000 0.00000 0.00003 0.00003 2.22264 A36 2.07082 -0.00000 0.00000 -0.00006 -0.00006 2.07075 A37 1.88879 -0.00000 0.00000 -0.00004 -0.00004 1.88875 A38 2.19668 0.00001 0.00000 0.00011 0.00011 2.19678 A39 2.19683 -0.00000 0.00000 -0.00005 -0.00005 2.19678 A40 2.15395 0.00000 0.00000 0.00001 0.00001 2.15396 A41 1.86941 -0.00000 0.00000 -0.00001 -0.00001 1.86940 A42 2.22269 0.00000 0.00000 -0.00004 -0.00004 2.22265 A43 2.18357 -0.00000 0.00000 0.00002 0.00002 2.18358 A44 2.21139 0.00000 0.00000 0.00022 0.00022 2.21161 A45 1.89625 0.00000 0.00000 0.00001 0.00001 1.89627 A46 2.17952 -0.00001 0.00000 -0.00008 -0.00008 2.17944 A47 2.20709 0.00000 0.00000 0.00007 0.00007 2.20716 A48 1.95068 -0.00000 0.00000 -0.00008 -0.00008 1.95061 A49 1.94052 0.00000 0.00000 0.00004 0.00004 1.94056 A50 1.90475 0.00000 0.00000 0.00005 0.00005 1.90480 A51 1.88957 0.00000 0.00000 0.00001 0.00001 1.88958 A52 1.89175 -0.00000 0.00000 -0.00002 -0.00002 1.89173 A53 1.88481 -0.00000 0.00000 -0.00000 -0.00000 1.88481 A54 1.93569 0.00000 0.00000 0.00005 0.00005 1.93574 A55 1.92762 0.00000 0.00000 -0.00005 -0.00005 1.92757 A56 1.94392 -0.00000 0.00000 0.00000 0.00000 1.94393 A57 1.87856 -0.00000 0.00000 -0.00006 -0.00006 1.87850 A58 1.88861 0.00000 0.00000 0.00005 0.00005 1.88866 A59 1.88733 0.00000 0.00000 0.00002 0.00002 1.88735 A60 1.94060 -0.00000 0.00000 -0.00002 -0.00002 1.94058 A61 1.94053 0.00000 0.00000 0.00005 0.00005 1.94058 A62 1.91936 -0.00000 0.00000 -0.00002 -0.00002 1.91934 A63 1.88151 -0.00000 0.00000 -0.00000 -0.00000 1.88151 A64 1.89010 0.00000 0.00000 -0.00001 -0.00001 1.89009 A65 1.89009 -0.00000 0.00000 -0.00000 -0.00000 1.89009 A66 1.93577 -0.00000 0.00000 -0.00002 -0.00002 1.93574 A67 1.94393 0.00000 0.00000 0.00000 0.00000 1.94393 A68 1.92755 -0.00000 0.00000 0.00001 0.00001 1.92756 A69 1.88869 -0.00000 0.00000 -0.00003 -0.00003 1.88866 A70 1.87845 0.00000 0.00000 0.00005 0.00005 1.87849 A71 1.88735 -0.00000 0.00000 -0.00000 -0.00000 1.88735 A72 1.94061 -0.00000 0.00000 -0.00004 -0.00004 1.94056 A73 1.95055 0.00000 0.00000 0.00006 0.00006 1.95060 A74 1.90483 -0.00000 0.00000 -0.00003 -0.00003 1.90480 A75 1.88957 0.00000 0.00000 0.00001 0.00001 1.88958 A76 1.88480 0.00000 0.00000 0.00000 0.00000 1.88480 A77 1.89173 0.00000 0.00000 -0.00000 -0.00000 1.89173 A78 1.76603 0.00001 0.00000 0.00000 0.00000 1.76603 D1 -0.07494 -0.00000 0.00000 0.00001 0.00001 -0.07493 D2 1.86996 -0.00000 0.00000 -0.00010 -0.00010 1.86986 D3 -1.59121 -0.00000 0.00000 0.00028 0.00028 -1.59093 D4 -1.91914 0.00000 0.00000 0.00078 0.00078 -1.91835 D5 -2.72612 0.00000 0.00000 0.00066 0.00066 -2.72545 D6 -2.57223 -0.00000 0.00000 0.00032 0.00032 -2.57191 D7 -1.96122 -0.00000 0.00000 0.00026 0.00026 -1.96096 D8 0.07497 0.00001 0.00000 -0.00004 -0.00004 0.07493 D9 -1.86996 0.00000 0.00000 0.00011 0.00011 -1.86985 D10 1.96164 -0.00000 0.00000 -0.00070 -0.00070 1.96095 D11 2.57262 -0.00000 0.00000 -0.00071 -0.00071 2.57191 D12 2.72612 -0.00000 0.00000 -0.00065 -0.00065 2.72546 D13 1.91901 -0.00000 0.00000 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-2.71369 D32 1.07119 -0.00000 0.00000 -0.00079 -0.00079 1.07040 D33 -2.76308 0.00000 0.00000 -0.00010 -0.00010 -2.76318 D34 2.80034 0.00000 0.00000 -0.00004 -0.00004 2.80030 D35 0.35762 0.00000 0.00000 -0.00029 -0.00029 0.35733 D36 -1.41107 0.00000 0.00000 -0.00017 -0.00017 -1.41123 D37 2.22310 -0.00001 0.00000 -0.00087 -0.00087 2.22222 D38 -2.75322 0.00000 0.00000 0.00011 0.00011 -2.75312 D39 2.77670 0.00000 0.00000 0.00000 0.00000 2.77671 D40 0.73359 -0.00000 0.00000 0.00001 0.00001 0.73360 D41 -1.45003 0.00000 0.00000 -0.00001 -0.00001 -1.45004 D42 -0.73364 -0.00000 0.00000 0.00004 0.00004 -0.73359 D43 1.45007 0.00000 0.00000 -0.00003 -0.00003 1.45004 D44 0.05513 -0.00000 0.00000 -0.00005 -0.00005 0.05508 D45 3.07314 0.00000 0.00000 -0.00025 -0.00025 3.07289 D46 -3.06034 -0.00000 0.00000 -0.00016 -0.00016 -3.06050 D47 -0.04233 0.00000 0.00000 -0.00036 -0.00036 -0.04269 D48 -0.00011 0.00000 0.00000 0.00010 0.00010 -0.00000 D49 -3.11608 0.00000 0.00000 -0.00000 -0.00000 -3.11608 D50 3.11588 0.00000 0.00000 0.00021 0.00021 3.11609 D51 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D52 1.24960 -0.00000 0.00000 -0.00029 -0.00029 1.24931 D53 -0.86414 -0.00000 0.00000 -0.00028 -0.00028 -0.86441 D54 -2.94140 -0.00000 0.00000 -0.00033 -0.00033 -2.94173 D55 -0.27074 0.00000 0.00000 0.00018 0.00018 -0.27056 D56 -2.38448 0.00000 0.00000 0.00020 0.00020 -2.38428 D57 1.82144 0.00000 0.00000 0.00014 0.00014 1.82159 D58 2.90102 0.00000 0.00000 0.00005 0.00005 2.90107 D59 0.78728 0.00000 0.00000 0.00007 0.00007 0.78735 D60 -1.28998 0.00000 0.00000 0.00002 0.00002 -1.28997 D61 -0.08907 0.00000 0.00000 -0.00002 -0.00002 -0.08910 D62 3.09560 -0.00000 0.00000 -0.00028 -0.00028 3.09532 D63 -3.10348 -0.00000 0.00000 0.00019 0.00019 -3.10329 D64 0.08119 -0.00000 0.00000 -0.00007 -0.00007 0.08112 D65 -0.94479 -0.00000 0.00000 0.00120 0.00120 -0.94359 D66 -3.02594 -0.00000 0.00000 0.00129 0.00129 -3.02465 D67 1.15976 -0.00000 0.00000 0.00130 0.00130 1.16106 D68 0.76899 0.00000 0.00000 0.00169 0.00169 0.77068 D69 -1.31215 0.00000 0.00000 0.00177 0.00177 -1.31038 D70 2.87355 0.00000 0.00000 0.00178 0.00178 2.87533 D71 -2.52135 0.00000 0.00000 0.00144 0.00144 -2.51991 D72 1.68069 0.00000 0.00000 0.00152 0.00152 1.68222 D73 -0.41679 0.00000 0.00000 0.00154 0.00154 -0.41526 D74 0.08901 -0.00000 0.00000 0.00009 0.00009 0.08909 D75 3.10340 -0.00000 0.00000 -0.00014 -0.00014 3.10326 D76 -3.09567 0.00000 0.00000 0.00035 0.00035 -3.09532 D77 -0.08128 -0.00000 0.00000 0.00013 0.00013 -0.08115 D78 1.04840 -0.00000 0.00000 -0.00011 -0.00011 1.04829 D79 -1.04819 -0.00000 0.00000 -0.00013 -0.00013 -1.04832 D80 -3.14146 -0.00000 0.00000 -0.00015 -0.00015 3.14158 D81 2.59388 0.00000 0.00000 0.00011 0.00011 2.59399 D82 0.49728 0.00000 0.00000 0.00009 0.00009 0.49737 D83 -1.59598 0.00000 0.00000 0.00007 0.00007 -1.59591 D84 -0.49721 -0.00000 0.00000 -0.00020 -0.00020 -0.49741 D85 -2.59381 -0.00000 0.00000 -0.00022 -0.00022 -2.59403 D86 1.59611 -0.00000 0.00000 -0.00024 -0.00024 1.59588 D87 -0.05496 -0.00000 0.00000 -0.00012 -0.00012 -0.05508 D88 3.06050 -0.00000 0.00000 -0.00001 -0.00001 3.06049 D89 -3.07296 0.00000 0.00000 0.00010 0.00010 -3.07286 D90 0.04250 0.00000 0.00000 0.00021 0.00021 0.04271 D91 0.94221 0.00000 0.00000 0.00122 0.00122 0.94343 D92 -1.16250 0.00000 0.00000 0.00127 0.00127 -1.16123 D93 3.02321 0.00000 0.00000 0.00127 0.00127 3.02448 D94 2.51885 0.00000 0.00000 0.00091 0.00091 2.51977 D95 0.41414 0.00000 0.00000 0.00097 0.00097 0.41511 D96 -1.68333 0.00000 0.00000 0.00096 0.00096 -1.68236 D97 -0.77150 -0.00000 0.00000 0.00065 0.00065 -0.77085 D98 -2.87621 0.00000 0.00000 0.00070 0.00070 -2.87551 D99 1.30951 -0.00000 0.00000 0.00070 0.00070 1.31021 D100 0.86423 -0.00000 0.00000 0.00019 0.00019 0.86443 D101 -1.24947 -0.00000 0.00000 0.00017 0.00017 -1.24930 D102 2.94159 -0.00000 0.00000 0.00015 0.00015 2.94174 D103 -0.78740 0.00000 0.00000 0.00005 0.00005 -0.78735 D104 -2.90109 0.00000 0.00000 0.00002 0.00002 -2.90108 D105 1.28997 0.00000 0.00000 0.00000 0.00000 1.28997 D106 2.38438 0.00000 0.00000 -0.00008 -0.00008 2.38430 D107 0.27068 0.00000 0.00000 -0.00011 -0.00011 0.27057 D108 -1.82144 0.00000 0.00000 -0.00012 -0.00012 -1.82157 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002484 0.001800 NO RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-6.057470D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3032 -DE/DX = 0.0 ! ! R2 R(1,5) 2.3032 -DE/DX = 0.0 ! ! R3 R(1,6) 1.696 -DE/DX = 0.0 ! ! R4 R(1,7) 2.4423 -DE/DX = 0.0 ! ! R5 R(1,8) 2.3069 -DE/DX = 0.0 ! ! R6 R(1,9) 2.2815 -DE/DX = 0.0 ! ! R7 R(1,10) 2.3069 -DE/DX = 0.0 ! ! R8 R(1,11) 2.4423 -DE/DX = 0.0 ! ! R9 R(2,3) 2.0886 -DE/DX = 0.0 ! ! R10 R(3,32) 2.0378 -DE/DX = 0.0 ! ! R11 R(4,5) 2.0886 -DE/DX = 0.0 ! ! R12 R(4,32) 2.0378 -DE/DX = 0.0 ! ! R13 R(7,8) 1.4532 -DE/DX = 0.0 ! ! R14 R(7,11) 1.4098 -DE/DX = 0.0 ! ! R15 R(7,12) 1.5001 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4437 -DE/DX = 0.0 ! ! R17 R(8,13) 1.5018 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4437 -DE/DX = 0.0 ! ! R19 R(9,14) 1.5007 -DE/DX = 0.0 ! ! R20 R(10,11) 1.4532 -DE/DX = 0.0 ! ! R21 R(10,15) 1.5018 -DE/DX = 0.0 ! ! R22 R(11,16) 1.5001 -DE/DX = 0.0 ! ! R23 R(12,17) 1.098 -DE/DX = 0.0 ! ! R24 R(12,18) 1.102 -DE/DX = 0.0 ! ! R25 R(12,19) 1.1038 -DE/DX = 0.0 ! ! R26 R(13,20) 1.1012 -DE/DX = 0.0 ! ! R27 R(13,21) 1.1032 -DE/DX = 0.0 ! ! R28 R(13,22) 1.099 -DE/DX = 0.0 ! ! R29 R(14,23) 1.0993 -DE/DX = 0.0 ! ! R30 R(14,24) 1.0993 -DE/DX = 0.0 ! ! R31 R(14,25) 1.1021 -DE/DX = 0.0 ! ! R32 R(15,26) 1.1012 -DE/DX = 0.0 ! ! R33 R(15,27) 1.099 -DE/DX = 0.0 ! ! R34 R(15,28) 1.1032 -DE/DX = 0.0 ! ! R35 R(16,29) 1.102 -DE/DX = 0.0 ! ! R36 R(16,30) 1.098 -DE/DX = 0.0 ! ! R37 R(16,31) 1.1038 -DE/DX = 0.0 ! ! A1 A(2,1,5) 102.9944 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.2047 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1269 -DE/DX = 0.0 ! ! A4 A(2,1,8) 141.3995 -DE/DX = 0.0 ! ! A5 A(2,1,9) 125.0511 -DE/DX = 0.0 ! ! A6 A(2,1,10) 89.3121 -DE/DX = 0.0 ! ! A7 A(2,1,11) 82.8723 -DE/DX = 0.0 ! ! A8 A(5,1,6) 106.2056 -DE/DX = 0.0 ! ! A9 A(5,1,7) 82.8716 -DE/DX = 0.0 ! ! A10 A(5,1,8) 89.3102 -DE/DX = 0.0 ! ! A11 A(5,1,9) 125.0491 -DE/DX = 0.0 ! ! A12 A(5,1,10) 141.3988 -DE/DX = 0.0 ! ! A13 A(5,1,11) 109.1271 -DE/DX = 0.0 ! ! A14 A(6,1,7) 140.3531 -DE/DX = 0.0 ! ! A15 A(6,1,8) 105.0736 -DE/DX = 0.0 ! ! A16 A(6,1,9) 86.0753 -DE/DX = 0.0 ! ! A17 A(6,1,10) 105.0725 -DE/DX = 0.0 ! ! A18 A(6,1,11) 140.352 -DE/DX = 0.0 ! ! A19 A(7,1,9) 59.0017 -DE/DX = 0.0 ! ! A20 A(7,1,10) 58.5648 -DE/DX = 0.0 ! ! A21 A(8,1,10) 60.9284 -DE/DX = 0.0 ! ! A22 A(8,1,11) 58.5649 -DE/DX = 0.0 ! ! A23 A(9,1,11) 59.0017 -DE/DX = 0.0 ! ! A24 A(1,2,3) 122.1526 -DE/DX = 0.0 ! ! A25 A(2,3,32) 103.732 -DE/DX = 0.0 ! ! A26 A(5,4,32) 103.7322 -DE/DX = 0.0 ! ! A27 A(1,5,4) 122.1524 -DE/DX = 0.0 ! ! A28 A(1,7,12) 126.7155 -DE/DX = 0.0 ! ! A29 A(8,7,11) 108.6478 -DE/DX = 0.0 ! ! A30 A(8,7,12) 126.4615 -DE/DX = 0.0 ! ! A31 A(11,7,12) 124.8726 -DE/DX = 0.0 ! ! A32 A(1,8,13) 123.4115 -DE/DX = 0.0 ! ! A33 A(7,8,9) 107.1088 -DE/DX = 0.0 ! ! A34 A(7,8,13) 125.1108 -DE/DX = 0.0 ! ! A35 A(9,8,13) 127.348 -DE/DX = 0.0 ! ! A36 A(1,9,14) 118.6453 -DE/DX = 0.0 ! ! A37 A(8,9,10) 108.2176 -DE/DX = 0.0 ! ! A38 A(8,9,14) 125.8662 -DE/DX = 0.0 ! ! A39 A(10,9,14) 125.8662 -DE/DX = 0.0 ! ! A40 A(1,10,15) 123.4129 -DE/DX = 0.0 ! ! A41 A(9,10,11) 107.1088 -DE/DX = 0.0 ! ! A42 A(9,10,15) 127.3485 -DE/DX = 0.0 ! ! A43 A(11,10,15) 125.1101 -DE/DX = 0.0 ! ! A44 A(1,11,16) 126.716 -DE/DX = 0.0 ! ! A45 A(7,11,10) 108.648 -DE/DX = 0.0 ! ! A46 A(7,11,16) 124.873 -DE/DX = 0.0 ! ! A47 A(10,11,16) 126.461 -DE/DX = 0.0 ! ! A48 A(7,12,17) 111.7615 -DE/DX = 0.0 ! ! A49 A(7,12,18) 111.1859 -DE/DX = 0.0 ! ! A50 A(7,12,19) 109.137 -DE/DX = 0.0 ! ! A51 A(17,12,18) 108.2649 -DE/DX = 0.0 ! ! A52 A(17,12,19) 108.3882 -DE/DX = 0.0 ! ! A53 A(18,12,19) 107.9914 -DE/DX = 0.0 ! ! A54 A(8,13,20) 110.9096 -DE/DX = 0.0 ! ! A55 A(8,13,21) 110.4414 -DE/DX = 0.0 ! ! A56 A(8,13,22) 111.3787 -DE/DX = 0.0 ! ! A57 A(20,13,21) 107.63 -DE/DX = 0.0 ! ! A58 A(20,13,22) 108.2122 -DE/DX = 0.0 ! ! A59 A(21,13,22) 108.1369 -DE/DX = 0.0 ! ! A60 A(9,14,23) 111.1873 -DE/DX = 0.0 ! ! A61 A(9,14,24) 111.1873 -DE/DX = 0.0 ! ! A62 A(9,14,25) 109.9701 -DE/DX = 0.0 ! ! A63 A(23,14,24) 107.8025 -DE/DX = 0.0 ! ! A64 A(23,14,25) 108.294 -DE/DX = 0.0 ! ! A65 A(24,14,25) 108.2939 -DE/DX = 0.0 ! ! A66 A(10,15,26) 110.9098 -DE/DX = 0.0 ! ! A67 A(10,15,27) 111.3789 -DE/DX = 0.0 ! ! A68 A(10,15,28) 110.441 -DE/DX = 0.0 ! ! A69 A(26,15,27) 108.2124 -DE/DX = 0.0 ! ! A70 A(26,15,28) 107.6298 -DE/DX = 0.0 ! ! A71 A(27,15,28) 108.1369 -DE/DX = 0.0 ! ! A72 A(11,16,29) 111.1861 -DE/DX = 0.0 ! ! A73 A(11,16,30) 111.7614 -DE/DX = 0.0 ! ! A74 A(11,16,31) 109.1369 -DE/DX = 0.0 ! ! A75 A(29,16,30) 108.265 -DE/DX = 0.0 ! ! A76 A(29,16,31) 107.9913 -DE/DX = 0.0 ! ! A77 A(30,16,31) 108.3882 -DE/DX = 0.0 ! ! A78 A(3,32,4) 101.1862 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -4.2931 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 107.135 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -91.1538 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -109.9136 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) -156.157 -DE/DX = 0.0 ! ! D6 D(10,1,2,3) -147.3596 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -112.3547 -DE/DX = 0.0 ! ! D8 D(2,1,5,4) 4.2929 -DE/DX = 0.0 ! ! D9 D(6,1,5,4) -107.1345 -DE/DX = 0.0 ! ! D10 D(7,1,5,4) 112.3541 -DE/DX = 0.0 ! ! D11 D(8,1,5,4) 147.3594 -DE/DX = 0.0 ! ! D12 D(9,1,5,4) 156.1575 -DE/DX = 0.0 ! ! D13 D(10,1,5,4) 109.9163 -DE/DX = 0.0 ! ! D14 D(11,1,5,4) 91.1544 -DE/DX = 0.0 ! ! D15 D(2,1,7,12) 80.8546 -DE/DX = 0.0 ! ! D16 D(5,1,7,12) -20.4764 -DE/DX = 0.0 ! ! D17 D(6,1,7,12) -127.3276 -DE/DX = 0.0 ! ! D18 D(9,1,7,12) -159.0943 -DE/DX = 0.0 ! ! D19 D(10,1,7,12) 157.7413 -DE/DX = 0.0 ! ! D20 D(2,1,8,13) 155.4799 -DE/DX = 0.0 ! ! D21 D(5,1,8,13) 45.2764 -DE/DX = 0.0 ! ! D22 D(6,1,8,13) -61.3307 -DE/DX = 0.0 ! ! D23 D(10,1,8,13) -160.4445 -DE/DX = 0.0 ! ! D24 D(11,1,8,13) 158.319 -DE/DX = 0.0 ! ! D25 D(2,1,9,14) -107.0727 -DE/DX = 0.0 ! ! D26 D(5,1,9,14) 107.0713 -DE/DX = 0.0 ! ! D27 D(6,1,9,14) -0.0011 -DE/DX = 0.0 ! ! D28 D(7,1,9,14) 160.3229 -DE/DX = 0.0 ! ! D29 D(11,1,9,14) -160.3229 -DE/DX = 0.0 ! ! D30 D(2,1,10,15) -45.2773 -DE/DX = 0.0 ! ! D31 D(5,1,10,15) -155.483 -DE/DX = 0.0 ! ! D32 D(6,1,10,15) 61.3294 -DE/DX = 0.0 ! ! D33 D(7,1,10,15) -158.3184 -DE/DX = 0.0 ! ! D34 D(8,1,10,15) 160.4451 -DE/DX = 0.0 ! ! D35 D(2,1,11,16) 20.4735 -DE/DX = 0.0 ! ! D36 D(5,1,11,16) -80.8578 -DE/DX = 0.0 ! ! D37 D(6,1,11,16) 127.3239 -DE/DX = 0.0 ! ! D38 D(8,1,11,16) -157.7419 -DE/DX = 0.0 ! ! D39 D(9,1,11,16) 159.0935 -DE/DX = 0.0 ! ! D40 D(1,2,3,32) 42.0322 -DE/DX = 0.0 ! ! D41 D(2,3,32,4) -83.0812 -DE/DX = 0.0 ! ! D42 D(32,4,5,1) -42.0319 -DE/DX = 0.0 ! ! D43 D(5,4,32,3) 83.0812 -DE/DX = 0.0 ! ! D44 D(11,7,8,9) 3.1561 -DE/DX = 0.0 ! ! D45 D(11,7,8,13) 176.0636 -DE/DX = 0.0 ! ! D46 D(12,7,8,9) -175.3537 -DE/DX = 0.0 ! ! D47 D(12,7,8,13) -2.4462 -DE/DX = 0.0 ! ! D48 D(8,7,11,10) -0.0003 -DE/DX = 0.0 ! ! D49 D(8,7,11,16) -178.5385 -DE/DX = 0.0 ! ! D50 D(12,7,11,10) 178.5389 -DE/DX = 0.0 ! ! D51 D(12,7,11,16) 0.0007 -DE/DX = 0.0 ! ! D52 D(1,7,12,17) 71.5803 -DE/DX = 0.0 ! ! D53 D(1,7,12,18) -49.5272 -DE/DX = 0.0 ! ! D54 D(1,7,12,19) -168.5486 -DE/DX = 0.0 ! ! D55 D(8,7,12,17) -15.5019 -DE/DX = 0.0 ! ! D56 D(8,7,12,18) -136.6094 -DE/DX = 0.0 ! ! D57 D(8,7,12,19) 104.3692 -DE/DX = 0.0 ! ! D58 D(11,7,12,17) 166.2192 -DE/DX = 0.0 ! ! D59 D(11,7,12,18) 45.1117 -DE/DX = 0.0 ! ! D60 D(11,7,12,19) -73.9097 -DE/DX = 0.0 ! ! D61 D(7,8,9,10) -5.1048 -DE/DX = 0.0 ! ! D62 D(7,8,9,14) 177.3486 -DE/DX = 0.0 ! ! D63 D(13,8,9,10) -177.8054 -DE/DX = 0.0 ! ! D64 D(13,8,9,14) 4.648 -DE/DX = 0.0 ! ! D65 D(1,8,13,20) -54.0638 -DE/DX = 0.0 ! ! D66 D(1,8,13,21) -173.2999 -DE/DX = 0.0 ! ! D67 D(1,8,13,22) 66.5238 -DE/DX = 0.0 ! ! D68 D(7,8,13,20) 44.1567 -DE/DX = 0.0 ! ! D69 D(7,8,13,21) -75.0793 -DE/DX = 0.0 ! ! D70 D(7,8,13,22) 164.7443 -DE/DX = 0.0 ! ! D71 D(9,8,13,20) -144.38 -DE/DX = 0.0 ! ! D72 D(9,8,13,21) 96.384 -DE/DX = 0.0 ! ! D73 D(9,8,13,22) -23.7924 -DE/DX = 0.0 ! ! D74 D(8,9,10,11) 5.1047 -DE/DX = 0.0 ! ! D75 D(8,9,10,15) 177.8039 -DE/DX = 0.0 ! ! D76 D(14,9,10,11) -177.3487 -DE/DX = 0.0 ! ! D77 D(14,9,10,15) -4.6495 -DE/DX = 0.0 ! ! D78 D(1,9,14,23) 60.0626 -DE/DX = 0.0 ! ! D79 D(1,9,14,24) -60.0646 -DE/DX = 0.0 ! ! D80 D(1,9,14,25) 179.9991 -DE/DX = 0.0 ! ! D81 D(8,9,14,23) 148.6244 -DE/DX = 0.0 ! ! D82 D(8,9,14,24) 28.4972 -DE/DX = 0.0 ! ! D83 D(8,9,14,25) -91.4391 -DE/DX = 0.0 ! ! D84 D(10,9,14,23) -28.4995 -DE/DX = 0.0 ! ! D85 D(10,9,14,24) -148.6267 -DE/DX = 0.0 ! ! D86 D(10,9,14,25) 91.4369 -DE/DX = 0.0 ! ! D87 D(9,10,11,7) -3.1557 -DE/DX = 0.0 ! ! D88 D(9,10,11,16) 175.3532 -DE/DX = 0.0 ! ! D89 D(15,10,11,7) -176.062 -DE/DX = 0.0 ! ! D90 D(15,10,11,16) 2.4468 -DE/DX = 0.0 ! ! D91 D(1,10,15,26) 54.0546 -DE/DX = 0.0 ! ! D92 D(1,10,15,27) -66.5335 -DE/DX = 0.0 ! ! D93 D(1,10,15,28) 173.2902 -DE/DX = 0.0 ! ! D94 D(9,10,15,26) 144.3719 -DE/DX = 0.0 ! ! D95 D(9,10,15,27) 23.7838 -DE/DX = 0.0 ! ! D96 D(9,10,15,28) -96.3924 -DE/DX = 0.0 ! ! D97 D(11,10,15,26) -44.1663 -DE/DX = 0.0 ! ! D98 D(11,10,15,27) -164.7544 -DE/DX = 0.0 ! ! D99 D(11,10,15,28) 75.0694 -DE/DX = 0.0 ! ! D100 D(1,11,16,29) 49.528 -DE/DX = 0.0 ! ! D101 D(1,11,16,30) -71.5797 -DE/DX = 0.0 ! ! D102 D(1,11,16,31) 168.5494 -DE/DX = 0.0 ! ! D103 D(7,11,16,29) -45.1117 -DE/DX = 0.0 ! ! D104 D(7,11,16,30) -166.2194 -DE/DX = 0.0 ! ! D105 D(7,11,16,31) 73.9097 -DE/DX = 0.0 ! ! D106 D(10,11,16,29) 136.6105 -DE/DX = 0.0 ! ! D107 D(10,11,16,30) 15.5028 -DE/DX = 0.0 ! ! D108 D(10,11,16,31) -104.3681 -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 0.392099D+01 0.996617D+01 0.332436D+02 x -0.298687D+01 -0.759188D+01 -0.253238D+02 y -0.142345D+01 -0.361805D+01 -0.120685D+02 z -0.210394D+01 -0.534767D+01 -0.178379D+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 0.380609D+03 0.564004D+02 0.627539D+02 aniso 0.134553D+03 0.199387D+02 0.221848D+02 xx 0.424530D+03 0.629088D+02 0.699955D+02 yx 0.447933D+02 0.663768D+01 0.738542D+01 yy 0.404632D+03 0.599603D+02 0.667148D+02 zx -0.194809D+02 -0.288677D+01 -0.321196D+01 zy 0.936087D+01 0.138714D+01 0.154340D+01 zz 0.312665D+03 0.463321D+02 0.515514D+02 ---------------------------------------------------------------------- Dipole orientation: 75 -13.54050336 11.77040057 -11.14206517 16 -14.77537673 8.14837081 -13.21517134 16 -12.84558078 6.77300470 -16.37159701 16 -8.56823707 10.91024760 -16.37104627 16 -9.87878149 12.88425698 -13.21466977 8 -15.70752700 14.01108729 -11.88758471 6 -10.60654989 10.65423030 -7.75971511 6 -11.76718942 13.11605206 -7.39368822 6 -14.43814476 12.69766888 -7.02757081 6 -14.94361212 10.04186853 -7.39374072 6 -12.52108697 8.80136194 -7.75991388 6 -7.83524998 10.12081447 -8.02768326 6 -10.35485140 15.56259625 -7.12289439 6 -16.37246475 14.69661097 -6.47507589 6 -17.43490512 8.71004811 -7.12289123 6 -12.07937346 6.01401481 -8.02827998 1 -6.75542309 11.84557354 -8.43306189 1 -7.47665265 8.75200775 -9.55568055 1 -7.12153562 9.30075189 -6.24741410 1 -8.82324916 15.69500032 -8.52529295 1 -9.49166748 15.69948640 -5.23019248 1 -11.61259075 17.19520296 -7.37941622 1 -18.22176421 14.19391274 -7.27683693 1 -15.80924551 16.52830276 -7.27700551 1 -16.59235927 14.92404009 -4.41662310 1 -17.61940040 7.18671569 -8.52843350 1 -19.02560688 10.02133725 -7.37423387 1 -17.59752603 7.84741152 -5.23197217 1 -10.72329173 5.61050253 -9.55641106 1 -13.83898829 4.99194613 -8.43370613 1 -11.28330191 5.27322791 -6.24817810 16 -9.13561926 7.21696282 -15.43975211 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.392099D+01 0.996617D+01 0.332436D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.392099D+01 0.996617D+01 0.332436D+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 0.380609D+03 0.564004D+02 0.627539D+02 aniso 0.134553D+03 0.199387D+02 0.221848D+02 xx 0.369975D+03 0.548247D+02 0.610007D+02 yx 0.490182D+01 0.726375D+00 0.808202D+00 yy 0.369656D+03 0.547774D+02 0.609481D+02 zx -0.523105D+02 -0.775161D+01 -0.862483D+01 zy 0.540828D+02 0.801424D+01 0.891705D+01 zz 0.402195D+03 0.595992D+02 0.663131D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX3-5-26\Freq\RMN15L\def2TZVPP\C10H15O1Re1S5\RZEPA\26-Feb-202 6\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15L/def2TZVPP Freq\\GEKCAA\\0,1\Re,1.1530967568,-2.2643271458,10.8832532444\S,1.2371 398711,0.0038426944,11.273869758\S,3.0140838704,1.0918171787,11.127990 6557\S,4.8165659663,-1.3172112721,10.1984016371\S,3.3005969203,-2.7537 702525,10.2096738132\O,0.9533451116,-2.9987426201,12.3989435647\C,0.64 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Everywhere is walking distance if you have the time. -- Steven Wright Writing WrtUnf raw file "Rawbinaryarray.baf" Gaussian matrix elements Version 2 NLab=11 Len12L=4 Len4L=4 Write SHELL TO ATOM MAP from file 0 offset 0 length 297 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 297 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 297 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 499 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 499 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 499 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 891 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 32 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 74 to matrix element file. Write BOND TYPES from file 0 offset 0 length 74 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 32 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 32 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 32 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 128 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 32 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 32 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 32 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 32 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 32 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 32 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 32 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 32 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 96 to matrix element file. Write NUCLEAR FORCE CONSTANTS from file 10585 offset 0 length 4656 to matrix element file. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write ELECTRIC DIPOLE POLARIZABILITY from file 0 offset 0 length 6 to matrix element file. Write ELECTRIC DIPOLE DERIVATIVES from file 0 offset 0 length 288 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 96 to matrix element file. Write TRAJ SCALARS from file 0 offset 0 length 16 to matrix element file. Write TRAJ NSTEP from file 0 offset 0 length 1 to matrix element file. Write TRAJ RESULTS from file 0 offset 0 length 194 to matrix element file. Write RED INT COORD DIMS from file 0 offset 0 length 4 to matrix element file. Write RED INT COORD ATOMS from file 0 offset 0 length 892 to matrix element file. Write RED INT COORD VALS from file 0 offset 0 length 223 to matrix element file. Write RED INT COORD IFLAGS from file 0 offset 0 length 223 to matrix element file. Write RED INT COORD RFLAGS from file 0 offset 0 length 223 to matrix element file. Write RED INT COORD CONSTRAINT from file 0 offset 0 length 446 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 334153 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 334153 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 334153 length 334153 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 334153 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 667489 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 1002459 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 817 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 667489 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 334153 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 334153 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 334153 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 334153 to matrix element file. Write TRANS MO COEFFICIENTS from file 10548 offset 0 length 667489 to matrix element file. No 2e integrals to process. Job cpu time: 1 days 19 hours 40 minutes 17.4 seconds. Elapsed time: 0 days 0 hours 20 minutes 41.8 seconds. File lengths (MBytes): RWF= 2352 Int= 0 D2E= 0 Chk= 72 Scr= 16 Normal termination of Gaussian 16 at Thu Feb 26 05:35:21 2026.