Entering Gaussian System, Link 0=g16 Input=N2NiS5-2.gjf Output=N2NiS5-2.log Initial command: /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe "/rds/general/user/rzepa/ephemeral/1806035.pbs-7/Gau-1916627.inp" -scrdir="/rds/general/user/rzepa/ephemeral/1806035.pbs-7/" Entering Link 1 = /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe PID= 1916628. 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 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=44237MB %chk=checkpoint.chk ---------------------------------------------------------------------- # opt scf(qc) 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=2,8=3,38=5,53=9/8; 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=2,8=3,38=5,53=9/8; 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; ------ WIQLUD ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.22306 -1.88762 -0.48215 S -2.84393 -1.40243 0.65686 S -2.61095 1.44137 -0.87199 S -1.46756 1.68031 0.7928 N 1.72738 1.58215 -0.52725 N 1.45729 -0.27204 1.65574 N 2.01676 -1.25708 -1.01574 C 1.1888 2.7102 -1.3189 C 2.03517 2.02921 0.85389 C 2.42628 0.85462 1.76708 C 0.58679 -0.33987 2.8493 C 2.11363 -1.58483 1.44346 C 2.88623 -1.64612 0.12046 C 1.6329 -2.44971 -1.78753 C 2.63377 -0.27271 -1.92098 C 2.93653 1.04458 -1.21146 H 1.93893 3.52145 -1.40097 H 0.94155 2.34752 -2.32982 H 0.27774 3.09434 -0.84246 H 1.12458 2.51781 1.24198 H 2.84928 2.7828 0.85173 H 3.43755 0.49156 1.53282 H 2.46618 1.21654 2.80918 H 1.16114 -0.65259 3.74295 H 0.14584 0.65281 3.03001 H -0.23029 -1.05693 2.66004 H 1.30265 -2.33688 1.42346 H 2.78968 -1.8273 2.28895 H 3.7806 -1.00683 0.15286 H 3.26046 -2.67711 -0.01546 H 1.20119 -3.2012 -1.10948 H 0.87698 -2.17666 -2.5405 H 2.51274 -2.89231 -2.29947 H 1.90499 -0.09125 -2.73399 H 3.56436 -0.6668 -2.38442 H 3.7482 0.92086 -0.48041 H 3.30623 1.77549 -1.9518 S -3.97668 -0.08378 -0.41358 Ni 0.01721 -0.15863 -0.11078 Add virtual bond connecting atoms Ni39 and N6 Dist= 4.31D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0396 estimate D2E/DX2 ! ! R2 R(1,39) 2.16 estimate D2E/DX2 ! ! R3 R(2,38) 2.0415 estimate D2E/DX2 ! ! R4 R(3,4) 2.0337 estimate D2E/DX2 ! ! R5 R(3,38) 2.098 estimate D2E/DX2 ! ! R6 R(4,39) 2.5304 estimate D2E/DX2 ! ! R7 R(5,8) 1.4796 estimate D2E/DX2 ! ! R8 R(5,9) 1.484 estimate D2E/DX2 ! ! R9 R(5,16) 1.4897 estimate D2E/DX2 ! ! R10 R(6,10) 1.4902 estimate D2E/DX2 ! ! R11 R(6,11) 1.4788 estimate D2E/DX2 ! ! R12 R(6,12) 1.483 estimate D2E/DX2 ! ! R13 R(6,39) 2.282 estimate D2E/DX2 ! ! R14 R(7,13) 1.4827 estimate D2E/DX2 ! ! R15 R(7,14) 1.4715 estimate D2E/DX2 ! ! R16 R(7,15) 1.4728 estimate D2E/DX2 ! ! R17 R(8,17) 1.1079 estimate D2E/DX2 ! ! R18 R(8,18) 1.1021 estimate D2E/DX2 ! ! R19 R(8,19) 1.0975 estimate D2E/DX2 ! ! R20 R(9,10) 1.5384 estimate D2E/DX2 ! ! R21 R(9,20) 1.1039 estimate D2E/DX2 ! ! R22 R(9,21) 1.1094 estimate D2E/DX2 ! ! R23 R(10,22) 1.0997 estimate D2E/DX2 ! ! R24 R(10,23) 1.1039 estimate D2E/DX2 ! ! R25 R(11,24) 1.1074 estimate D2E/DX2 ! ! R26 R(11,25) 1.1011 estimate D2E/DX2 ! ! R27 R(11,26) 1.1035 estimate D2E/DX2 ! ! R28 R(12,13) 1.5333 estimate D2E/DX2 ! ! R29 R(12,27) 1.1062 estimate D2E/DX2 ! ! R30 R(12,28) 1.1094 estimate D2E/DX2 ! ! R31 R(13,29) 1.0998 estimate D2E/DX2 ! ! R32 R(13,30) 1.1052 estimate D2E/DX2 ! ! R33 R(14,31) 1.1004 estimate D2E/DX2 ! ! R34 R(14,32) 1.1013 estimate D2E/DX2 ! ! R35 R(14,33) 1.11 estimate D2E/DX2 ! ! R36 R(15,16) 1.5265 estimate D2E/DX2 ! ! R37 R(15,34) 1.1068 estimate D2E/DX2 ! ! R38 R(15,35) 1.1118 estimate D2E/DX2 ! ! R39 R(16,36) 1.0993 estimate D2E/DX2 ! ! R40 R(16,37) 1.1041 estimate D2E/DX2 ! ! A1 A(2,1,39) 99.7812 estimate D2E/DX2 ! ! A2 A(1,2,38) 107.5647 estimate D2E/DX2 ! ! A3 A(4,3,38) 105.8155 estimate D2E/DX2 ! ! A4 A(3,4,39) 87.2599 estimate D2E/DX2 ! ! A5 A(8,5,9) 110.1078 estimate D2E/DX2 ! ! A6 A(8,5,16) 108.9552 estimate D2E/DX2 ! ! A7 A(9,5,16) 111.5819 estimate D2E/DX2 ! ! A8 A(10,6,11) 110.924 estimate D2E/DX2 ! ! A9 A(10,6,12) 113.0913 estimate D2E/DX2 ! ! A10 A(10,6,39) 115.5064 estimate D2E/DX2 ! ! A11 A(11,6,12) 109.5997 estimate D2E/DX2 ! ! A12 A(11,6,39) 104.8086 estimate D2E/DX2 ! ! A13 A(12,6,39) 102.2681 estimate D2E/DX2 ! ! A14 A(13,7,14) 110.0132 estimate D2E/DX2 ! ! A15 A(13,7,15) 113.623 estimate D2E/DX2 ! ! A16 A(14,7,15) 109.1846 estimate D2E/DX2 ! ! A17 A(5,8,17) 110.5743 estimate D2E/DX2 ! ! A18 A(5,8,18) 108.7561 estimate D2E/DX2 ! ! A19 A(5,8,19) 109.6778 estimate D2E/DX2 ! ! A20 A(17,8,18) 108.9599 estimate D2E/DX2 ! ! A21 A(17,8,19) 109.7486 estimate D2E/DX2 ! ! A22 A(18,8,19) 109.0946 estimate D2E/DX2 ! ! A23 A(5,9,10) 112.0367 estimate D2E/DX2 ! ! A24 A(5,9,20) 106.8262 estimate D2E/DX2 ! ! A25 A(5,9,21) 110.7961 estimate D2E/DX2 ! ! A26 A(10,9,20) 109.815 estimate D2E/DX2 ! ! A27 A(10,9,21) 109.4661 estimate D2E/DX2 ! ! A28 A(20,9,21) 107.7802 estimate D2E/DX2 ! ! A29 A(6,10,9) 111.5677 estimate D2E/DX2 ! ! A30 A(6,10,22) 109.4158 estimate D2E/DX2 ! ! A31 A(6,10,23) 109.9939 estimate D2E/DX2 ! ! A32 A(9,10,22) 111.0642 estimate D2E/DX2 ! ! A33 A(9,10,23) 108.6178 estimate D2E/DX2 ! ! A34 A(22,10,23) 106.0275 estimate D2E/DX2 ! ! A35 A(6,11,24) 111.0365 estimate D2E/DX2 ! ! A36 A(6,11,25) 109.0763 estimate D2E/DX2 ! ! A37 A(6,11,26) 109.1018 estimate D2E/DX2 ! ! A38 A(24,11,25) 109.2588 estimate D2E/DX2 ! ! A39 A(24,11,26) 109.8135 estimate D2E/DX2 ! ! A40 A(25,11,26) 108.5093 estimate D2E/DX2 ! ! A41 A(6,12,13) 112.4514 estimate D2E/DX2 ! ! A42 A(6,12,27) 106.2575 estimate D2E/DX2 ! ! A43 A(6,12,28) 110.7379 estimate D2E/DX2 ! ! A44 A(13,12,27) 109.0645 estimate D2E/DX2 ! ! A45 A(13,12,28) 109.9865 estimate D2E/DX2 ! ! A46 A(27,12,28) 108.1778 estimate D2E/DX2 ! ! A47 A(7,13,12) 110.8085 estimate D2E/DX2 ! ! A48 A(7,13,29) 110.2994 estimate D2E/DX2 ! ! A49 A(7,13,30) 110.4322 estimate D2E/DX2 ! ! A50 A(12,13,29) 111.1677 estimate D2E/DX2 ! ! A51 A(12,13,30) 108.302 estimate D2E/DX2 ! ! A52 A(29,13,30) 105.6938 estimate D2E/DX2 ! ! A53 A(7,14,31) 109.4304 estimate D2E/DX2 ! ! A54 A(7,14,32) 109.6756 estimate D2E/DX2 ! ! A55 A(7,14,33) 110.9953 estimate D2E/DX2 ! ! A56 A(31,14,32) 108.7431 estimate D2E/DX2 ! ! A57 A(31,14,33) 108.8353 estimate D2E/DX2 ! ! A58 A(32,14,33) 109.122 estimate D2E/DX2 ! ! A59 A(7,15,16) 111.9723 estimate D2E/DX2 ! ! A60 A(7,15,34) 106.5714 estimate D2E/DX2 ! ! A61 A(7,15,35) 111.7122 estimate D2E/DX2 ! ! A62 A(16,15,34) 109.3011 estimate D2E/DX2 ! ! A63 A(16,15,35) 109.4887 estimate D2E/DX2 ! ! A64 A(34,15,35) 107.641 estimate D2E/DX2 ! ! A65 A(5,16,15) 111.3395 estimate D2E/DX2 ! ! A66 A(5,16,36) 109.5406 estimate D2E/DX2 ! ! A67 A(5,16,37) 109.9303 estimate D2E/DX2 ! ! A68 A(15,16,36) 111.0015 estimate D2E/DX2 ! ! A69 A(15,16,37) 109.026 estimate D2E/DX2 ! ! A70 A(36,16,37) 105.8539 estimate D2E/DX2 ! ! A71 A(2,38,3) 102.8811 estimate D2E/DX2 ! ! A72 A(1,39,4) 107.8305 estimate D2E/DX2 ! ! A73 A(1,39,6) 117.1084 estimate D2E/DX2 ! ! A74 A(4,39,6) 97.4688 estimate D2E/DX2 ! ! D1 D(39,1,2,38) 80.2224 estimate D2E/DX2 ! ! D2 D(2,1,39,4) -18.309 estimate D2E/DX2 ! ! D3 D(2,1,39,6) 90.2363 estimate D2E/DX2 ! ! D4 D(1,2,38,3) -54.9529 estimate D2E/DX2 ! ! D5 D(38,3,4,39) 86.7021 estimate D2E/DX2 ! ! D6 D(4,3,38,2) -39.2779 estimate D2E/DX2 ! ! D7 D(3,4,39,1) -55.1781 estimate D2E/DX2 ! ! D8 D(3,4,39,6) -176.8418 estimate D2E/DX2 ! ! D9 D(9,5,8,17) 61.9894 estimate D2E/DX2 ! ! D10 D(9,5,8,18) -178.4089 estimate D2E/DX2 ! ! D11 D(9,5,8,19) -59.1775 estimate D2E/DX2 ! ! D12 D(16,5,8,17) -60.6877 estimate D2E/DX2 ! ! D13 D(16,5,8,18) 58.914 estimate D2E/DX2 ! ! D14 D(16,5,8,19) 178.1454 estimate D2E/DX2 ! ! D15 D(8,5,9,10) 172.6392 estimate D2E/DX2 ! ! D16 D(8,5,9,20) 52.3432 estimate D2E/DX2 ! ! D17 D(8,5,9,21) -64.7932 estimate D2E/DX2 ! ! D18 D(16,5,9,10) -66.2423 estimate D2E/DX2 ! ! D19 D(16,5,9,20) 173.4617 estimate D2E/DX2 ! ! D20 D(16,5,9,21) 56.3253 estimate D2E/DX2 ! ! D21 D(8,5,16,15) -104.382 estimate D2E/DX2 ! ! D22 D(8,5,16,36) 132.4603 estimate D2E/DX2 ! ! D23 D(8,5,16,37) 16.5451 estimate D2E/DX2 ! ! D24 D(9,5,16,15) 133.8311 estimate D2E/DX2 ! ! D25 D(9,5,16,36) 10.6733 estimate D2E/DX2 ! ! D26 D(9,5,16,37) -105.2418 estimate D2E/DX2 ! ! D27 D(11,6,10,9) -105.5717 estimate D2E/DX2 ! ! D28 D(11,6,10,22) 131.1231 estimate D2E/DX2 ! ! D29 D(11,6,10,23) 15.0341 estimate D2E/DX2 ! ! D30 D(12,6,10,9) 130.8261 estimate D2E/DX2 ! ! D31 D(12,6,10,22) 7.5209 estimate D2E/DX2 ! ! D32 D(12,6,10,23) -108.5681 estimate D2E/DX2 ! ! D33 D(39,6,10,9) 13.4804 estimate D2E/DX2 ! ! D34 D(39,6,10,22) -109.8247 estimate D2E/DX2 ! ! D35 D(39,6,10,23) 134.0863 estimate D2E/DX2 ! ! D36 D(10,6,11,24) -69.0128 estimate D2E/DX2 ! ! D37 D(10,6,11,25) 51.4463 estimate D2E/DX2 ! ! D38 D(10,6,11,26) 169.8213 estimate D2E/DX2 ! ! D39 D(12,6,11,24) 56.5684 estimate D2E/DX2 ! ! D40 D(12,6,11,25) 177.0275 estimate D2E/DX2 ! ! D41 D(12,6,11,26) -64.5975 estimate D2E/DX2 ! ! D42 D(39,6,11,24) 165.6819 estimate D2E/DX2 ! ! D43 D(39,6,11,25) -73.859 estimate D2E/DX2 ! ! D44 D(39,6,11,26) 44.516 estimate D2E/DX2 ! ! D45 D(10,6,12,13) -63.244 estimate D2E/DX2 ! ! D46 D(10,6,12,27) 177.5046 estimate D2E/DX2 ! ! D47 D(10,6,12,28) 60.2538 estimate D2E/DX2 ! ! D48 D(11,6,12,13) 172.428 estimate D2E/DX2 ! ! D49 D(11,6,12,27) 53.1766 estimate D2E/DX2 ! ! D50 D(11,6,12,28) -64.0741 estimate D2E/DX2 ! ! D51 D(39,6,12,13) 61.6296 estimate D2E/DX2 ! ! D52 D(39,6,12,27) -57.6218 estimate D2E/DX2 ! ! D53 D(39,6,12,28) -174.8725 estimate D2E/DX2 ! ! D54 D(10,6,39,1) 171.8012 estimate D2E/DX2 ! ! D55 D(10,6,39,4) -73.7395 estimate D2E/DX2 ! ! D56 D(11,6,39,1) -65.8261 estimate D2E/DX2 ! ! D57 D(11,6,39,4) 48.6332 estimate D2E/DX2 ! ! D58 D(12,6,39,1) 48.5402 estimate D2E/DX2 ! ! D59 D(12,6,39,4) 162.9994 estimate D2E/DX2 ! ! D60 D(14,7,13,12) -105.3104 estimate D2E/DX2 ! ! D61 D(14,7,13,29) 131.1543 estimate D2E/DX2 ! ! D62 D(14,7,13,30) 14.6942 estimate D2E/DX2 ! ! D63 D(15,7,13,12) 131.9364 estimate D2E/DX2 ! ! D64 D(15,7,13,29) 8.4011 estimate D2E/DX2 ! ! D65 D(15,7,13,30) -108.059 estimate D2E/DX2 ! ! D66 D(13,7,14,31) 52.8447 estimate D2E/DX2 ! ! D67 D(13,7,14,32) 172.0534 estimate D2E/DX2 ! ! D68 D(13,7,14,33) -67.2922 estimate D2E/DX2 ! ! D69 D(15,7,14,31) 178.1739 estimate D2E/DX2 ! ! D70 D(15,7,14,32) -62.6173 estimate D2E/DX2 ! ! D71 D(15,7,14,33) 58.037 estimate D2E/DX2 ! ! D72 D(13,7,15,16) -62.2211 estimate D2E/DX2 ! ! D73 D(13,7,15,34) 178.3117 estimate D2E/DX2 ! ! D74 D(13,7,15,35) 61.0006 estimate D2E/DX2 ! ! D75 D(14,7,15,16) 174.571 estimate D2E/DX2 ! ! D76 D(14,7,15,34) 55.1038 estimate D2E/DX2 ! ! D77 D(14,7,15,35) -62.2073 estimate D2E/DX2 ! ! D78 D(5,9,10,6) -48.5987 estimate D2E/DX2 ! ! D79 D(5,9,10,22) 73.7646 estimate D2E/DX2 ! ! D80 D(5,9,10,23) -170.0066 estimate D2E/DX2 ! ! D81 D(20,9,10,6) 69.942 estimate D2E/DX2 ! ! D82 D(20,9,10,22) -167.6947 estimate D2E/DX2 ! ! D83 D(20,9,10,23) -51.4659 estimate D2E/DX2 ! ! D84 D(21,9,10,6) -171.9186 estimate D2E/DX2 ! ! D85 D(21,9,10,22) -49.5554 estimate D2E/DX2 ! ! D86 D(21,9,10,23) 66.6735 estimate D2E/DX2 ! ! D87 D(6,12,13,7) -53.1766 estimate D2E/DX2 ! ! D88 D(6,12,13,29) 69.8581 estimate D2E/DX2 ! ! D89 D(6,12,13,30) -174.4456 estimate D2E/DX2 ! ! D90 D(27,12,13,7) 64.4234 estimate D2E/DX2 ! ! D91 D(27,12,13,29) -172.5419 estimate D2E/DX2 ! ! D92 D(27,12,13,30) -56.8456 estimate D2E/DX2 ! ! D93 D(28,12,13,7) -177.0925 estimate D2E/DX2 ! ! D94 D(28,12,13,29) -54.0579 estimate D2E/DX2 ! ! D95 D(28,12,13,30) 61.6385 estimate D2E/DX2 ! ! D96 D(7,15,16,5) -53.2101 estimate D2E/DX2 ! ! D97 D(7,15,16,36) 69.1084 estimate D2E/DX2 ! ! D98 D(7,15,16,37) -174.6656 estimate D2E/DX2 ! ! D99 D(34,15,16,5) 64.6402 estimate D2E/DX2 ! ! D100 D(34,15,16,36) -173.0413 estimate D2E/DX2 ! ! D101 D(34,15,16,37) -56.8152 estimate D2E/DX2 ! ! D102 D(35,15,16,5) -177.6783 estimate D2E/DX2 ! ! D103 D(35,15,16,36) -55.3599 estimate D2E/DX2 ! ! D104 D(35,15,16,37) 60.8662 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= 228 maximum allowed number of steps= 234. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.223061 -1.887620 -0.482148 2 16 0 -2.843931 -1.402433 0.656862 3 16 0 -2.610947 1.441370 -0.871991 4 16 0 -1.467555 1.680313 0.792801 5 7 0 1.727378 1.582154 -0.527252 6 7 0 1.457294 -0.272044 1.655740 7 7 0 2.016763 -1.257077 -1.015739 8 6 0 1.188802 2.710204 -1.318904 9 6 0 2.035168 2.029206 0.853889 10 6 0 2.426276 0.854623 1.767083 11 6 0 0.586786 -0.339871 2.849297 12 6 0 2.113626 -1.584833 1.443462 13 6 0 2.886228 -1.646120 0.120462 14 6 0 1.632896 -2.449707 -1.787527 15 6 0 2.633772 -0.272705 -1.920978 16 6 0 2.936529 1.044581 -1.211456 17 1 0 1.938927 3.521451 -1.400974 18 1 0 0.941546 2.347519 -2.329822 19 1 0 0.277736 3.094342 -0.842464 20 1 0 1.124584 2.517813 1.241983 21 1 0 2.849283 2.782798 0.851731 22 1 0 3.437547 0.491561 1.532820 23 1 0 2.466182 1.216542 2.809184 24 1 0 1.161143 -0.652585 3.742945 25 1 0 0.145839 0.652808 3.030008 26 1 0 -0.230287 -1.056933 2.660037 27 1 0 1.302649 -2.336881 1.423459 28 1 0 2.789682 -1.827296 2.288945 29 1 0 3.780595 -1.006834 0.152861 30 1 0 3.260462 -2.677107 -0.015462 31 1 0 1.201190 -3.201204 -1.109477 32 1 0 0.876977 -2.176657 -2.540500 33 1 0 2.512737 -2.892310 -2.299470 34 1 0 1.904989 -0.091250 -2.733994 35 1 0 3.564359 -0.666803 -2.384419 36 1 0 3.748196 0.920855 -0.480414 37 1 0 3.306230 1.775487 -1.951803 38 16 0 -3.976680 -0.083779 -0.413581 39 28 0 0.017208 -0.158627 -0.110779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.039600 0.000000 3 S 3.627724 3.237111 0.000000 4 S 3.796764 3.378789 2.033709 0.000000 5 N 4.554828 5.586300 4.354277 3.458290 0.000000 6 N 3.790113 4.558078 5.086826 3.620926 2.876882 7 N 3.343466 5.142477 5.358916 4.903014 2.895444 8 C 5.259014 6.089365 4.030851 3.546295 1.479619 9 C 5.267122 5.968297 4.991052 3.520586 1.483961 10 C 5.088870 5.839690 5.716870 4.097915 2.506339 11 C 4.095070 4.207806 5.219799 3.539864 4.049224 12 C 3.864341 5.022886 6.069664 4.889723 3.750028 13 C 4.160254 5.760367 6.382514 5.520201 3.490590 14 C 3.190054 5.207091 5.829999 5.773037 4.225296 15 C 4.421916 6.158472 5.616538 5.291480 2.490888 16 C 5.141195 6.549214 5.571999 4.880282 1.489687 17 H 6.332492 7.166244 5.030697 4.450456 2.137526 18 H 5.102531 6.108376 3.945451 3.999963 2.110112 19 H 5.215569 5.675717 3.328315 2.778419 2.118380 20 H 5.281279 5.608904 4.425134 2.760861 2.090218 21 H 6.338456 7.068721 5.880881 4.455787 2.145183 22 H 5.607305 6.619024 6.577958 5.101057 2.891015 23 H 5.837739 6.299906 6.275256 4.444679 3.436758 24 H 5.006111 5.111438 6.317511 4.588662 4.852758 25 H 4.545646 4.335270 4.842241 2.943451 4.002380 26 H 3.398377 3.311075 4.938044 3.536936 4.577777 27 H 3.195682 4.319142 5.904279 4.920326 4.398239 28 H 4.876956 5.880629 7.059921 5.715403 4.547945 29 H 5.120117 6.655438 6.920682 5.930713 3.373590 30 H 4.576359 6.272195 7.222807 6.480320 4.555610 31 H 2.827727 4.766396 6.011845 5.879632 4.847306 32 H 2.954744 4.966659 5.295248 5.611055 4.347989 33 H 4.274137 6.297104 6.860803 6.805420 4.876307 34 H 4.252347 5.980748 5.119537 5.191413 2.775164 35 H 5.294187 7.131390 6.698226 6.397174 3.446937 36 H 5.709722 7.081469 6.392415 5.422353 2.126785 37 H 6.007721 7.397891 6.024169 5.507353 2.135298 38 S 3.292562 2.041523 2.097962 3.295920 5.943444 39 Ni 2.160000 3.212856 3.169643 2.530352 2.475570 6 7 8 9 10 6 N 0.000000 7 N 2.901740 0.000000 8 C 4.220711 4.064080 0.000000 9 C 2.504527 3.780940 2.429223 0.000000 10 C 1.490202 3.517254 3.807603 1.538354 0.000000 11 C 1.478838 4.221920 5.199931 3.419355 2.445757 12 C 1.482986 2.482836 5.189731 3.662653 2.480610 13 C 2.507392 1.482659 4.891890 3.843207 3.029296 14 C 4.077884 1.471522 5.200145 5.215320 4.917652 15 C 3.765237 1.472802 3.368706 3.654724 3.862087 16 C 3.484602 2.486344 2.416691 2.459184 3.027893 17 H 4.895516 4.794663 1.107946 2.705636 4.169660 18 H 4.797167 3.984472 1.102103 3.381323 4.606277 19 H 4.354875 4.689252 1.097542 2.664713 4.054911 20 H 2.839928 4.488105 2.568906 1.103865 2.176312 21 H 3.451974 4.527817 2.733884 1.109364 2.175928 22 H 2.125936 3.401693 4.255768 2.189056 1.099710 23 H 2.136393 4.577205 4.572071 2.160874 1.103881 24 H 2.142182 4.872635 6.077124 4.037644 2.788596 25 H 2.112789 4.849339 4.922772 3.193670 2.614594 26 H 2.114851 4.312844 5.660133 4.233050 3.392453 27 H 2.083608 2.761453 5.745136 4.463598 3.400928 28 H 2.143599 3.441437 6.014008 4.183454 2.756283 29 H 2.862916 2.130575 4.764436 3.571484 2.811568 30 H 3.439282 2.136311 5.917251 4.940293 4.043074 31 H 4.036334 2.110350 5.915130 5.648674 5.121051 32 H 4.644647 2.114151 5.046874 5.527438 5.490379 33 H 4.860395 2.137275 5.839733 5.864560 5.530265 34 H 4.416207 2.079434 3.219247 4.169674 4.628835 35 H 4.573668 2.148665 4.264126 4.482581 4.565626 36 H 3.351775 2.833341 3.233471 2.437883 2.608276 37 H 4.541510 3.425695 2.399533 3.090612 3.930957 38 S 5.817698 6.136822 5.942067 6.497192 6.828890 39 Ni 2.281951 2.454336 3.326017 3.128795 3.218175 11 12 13 14 15 11 C 0.000000 12 C 2.420236 0.000000 13 C 3.800034 1.533297 0.000000 14 C 5.200566 3.379112 2.420127 0.000000 15 C 5.191357 3.648519 2.473354 2.399771 0.000000 16 C 4.891596 3.826170 3.002733 3.773773 1.526540 17 H 5.899398 5.847689 5.469546 5.991478 3.892150 18 H 5.845613 5.574481 5.072951 4.877030 3.145847 19 H 5.051577 5.521832 5.495765 5.784988 4.248659 20 H 3.322506 4.224985 4.658276 5.840596 4.479839 21 H 4.342836 4.468505 4.489035 5.985348 4.131641 22 H 3.248266 2.464176 2.620761 4.788792 3.627517 23 H 2.440524 3.136430 3.949747 5.938476 4.961892 24 H 1.107377 2.657806 4.133451 5.834237 5.864552 25 H 1.101137 3.375848 4.610885 5.919931 5.617708 26 H 1.103452 2.693077 4.063157 5.019173 5.459262 27 H 2.556076 1.106192 2.163949 3.229895 4.149454 28 H 2.716464 1.109361 2.178179 4.282893 4.490491 29 H 4.232732 2.185982 1.099831 3.234130 2.480918 30 H 4.562681 2.153312 1.105197 2.416795 3.131275 31 H 4.923069 3.156373 2.601997 1.100395 3.359603 32 H 5.701570 4.213254 3.376282 1.101335 2.663676 33 H 6.060861 3.984762 2.747464 1.110001 2.649573 34 H 5.742178 4.441335 3.395345 2.555808 1.106818 35 H 6.030308 4.195245 2.773689 2.695473 1.111793 36 H 4.761399 3.556907 2.773698 4.188523 2.177556 37 H 5.909372 4.923604 4.022198 4.547450 2.155978 38 S 5.615797 6.541682 7.058726 6.241209 6.782773 39 Ni 3.019821 2.974003 3.239966 3.266646 3.183746 16 17 18 19 20 16 C 0.000000 17 H 2.676941 0.000000 18 H 2.632175 1.798790 0.000000 19 H 3.377404 1.803860 1.791821 0.000000 20 H 3.387170 2.942051 3.580544 2.322597 0.000000 21 H 2.699213 2.539495 3.735132 3.095191 1.788044 22 H 2.843924 4.475851 4.959295 4.732953 3.088702 23 H 4.051709 4.828668 5.478413 4.652952 2.439121 24 H 5.529779 6.669890 6.776972 5.987140 4.038263 25 H 5.092294 5.574754 5.677409 4.579795 2.762828 26 H 5.425269 6.492989 6.153225 5.455152 4.077421 27 H 4.587660 6.534702 6.013411 5.973528 4.861347 28 H 4.530127 6.553501 6.494436 6.351229 4.769555 29 H 2.604249 5.129475 5.047336 5.484554 4.545736 30 H 3.922537 6.487543 5.998375 6.549062 5.755896 31 H 4.587863 6.769292 5.687265 6.368513 6.184043 32 H 4.047776 5.907173 4.529539 5.570085 6.033783 33 H 4.106396 6.501760 5.470409 6.554243 6.613493 34 H 2.161552 3.850935 2.653144 4.046459 4.819194 35 H 2.167683 4.598985 3.996031 5.227402 5.407871 36 H 1.099333 3.299088 3.651433 4.110866 3.521401 37 H 1.104091 2.285021 2.462082 3.484507 3.938388 38 S 7.049983 6.997645 5.811380 5.327706 5.960878 39 Ni 3.343895 4.347480 3.472653 3.344405 3.196807 21 22 23 24 25 21 H 0.000000 22 H 2.461647 0.000000 23 H 2.536049 1.760185 0.000000 24 H 4.796956 3.372794 2.463468 0.000000 25 H 4.073126 3.619795 2.398031 1.800881 0.000000 26 H 5.243783 4.137808 3.530139 1.808940 1.789291 27 H 5.378667 3.545396 3.987588 2.869999 3.585729 28 H 4.829296 2.523599 3.104875 2.479153 3.699999 29 H 3.964476 2.065710 3.705015 4.458220 4.923803 30 H 5.543614 3.531146 4.875450 4.757253 5.483074 31 H 6.509288 5.061575 6.039254 5.481155 5.753478 32 H 6.324035 5.501622 6.531347 6.471880 6.290548 33 H 6.500014 5.195412 6.556156 6.584372 6.824471 34 H 4.691404 4.571007 5.722943 6.543634 6.072228 35 H 4.783696 4.086888 5.632628 6.581811 6.537864 36 H 2.459570 2.081804 3.542943 5.196664 5.037051 37 H 3.013848 3.715953 4.866734 6.551877 6.005574 38 S 7.510795 7.687019 7.320350 6.633059 5.421810 39 Ni 4.195123 3.850049 4.051511 4.050157 3.246462 26 27 28 29 30 26 H 0.000000 27 H 2.348890 0.000000 28 H 3.138691 1.794439 0.000000 29 H 4.730287 3.086043 2.493576 0.000000 30 H 4.687066 2.453422 2.500821 1.757465 0.000000 31 H 4.566865 2.678267 3.995022 3.614151 2.390010 32 H 5.433728 3.989967 5.206153 4.129610 3.508172 33 H 5.957306 3.953861 4.718528 3.343114 2.412902 34 H 5.881115 4.763411 5.387620 3.562320 3.989283 35 H 6.324403 4.733332 4.877212 2.569079 3.121800 36 H 5.440809 4.496474 4.017516 2.029303 3.660518 37 H 6.465186 5.684919 5.588453 3.520787 4.855626 38 S 4.942633 6.026815 7.491806 7.832509 7.698056 39 Ni 2.923291 2.958215 4.028615 3.866787 4.107374 31 32 33 34 35 31 H 0.000000 32 H 1.789591 0.000000 33 H 1.797680 1.801656 0.000000 34 H 3.578575 2.333060 2.898984 0.000000 35 H 3.692321 3.086429 2.462926 1.790802 0.000000 36 H 4.886137 4.699195 4.401767 3.082270 2.485898 37 H 5.468835 4.676246 4.747508 2.461708 2.493706 38 S 6.083827 5.697535 7.318262 6.322848 7.816098 39 Ni 3.414160 3.273407 4.300123 3.232571 4.243814 36 37 38 39 36 H 0.000000 37 H 1.758043 0.000000 38 S 7.790216 7.672273 0.000000 39 Ni 3.901561 4.236488 4.006050 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.202274 -1.864146 -0.469742 2 16 0 -2.823009 -1.375501 0.667982 3 16 0 -2.592171 1.462544 -0.871857 4 16 0 -1.448317 1.708516 0.791594 5 7 0 1.746197 1.607083 -0.529224 6 7 0 1.477938 -0.238874 1.660965 7 7 0 2.037004 -1.233839 -1.006915 8 6 0 1.206704 2.731784 -1.325005 9 6 0 2.054230 2.059605 0.850081 10 6 0 2.446326 0.888755 1.767635 11 6 0 0.607895 -0.302609 2.855087 12 6 0 2.134931 -1.552100 1.453490 13 6 0 2.907094 -1.618031 0.130457 14 6 0 1.653531 -2.429637 -1.773983 15 6 0 2.653135 -0.252602 -1.916147 16 6 0 2.955405 1.067567 -1.211795 17 1 0 1.956343 3.543131 -1.410457 18 1 0 0.959290 2.365084 -2.334434 19 1 0 0.295593 3.117237 -0.849714 20 1 0 1.143511 2.549187 1.236625 21 1 0 2.867921 2.813640 0.844738 22 1 0 3.457717 0.525364 1.534402 23 1 0 2.486401 1.254693 2.808325 24 1 0 1.182748 -0.611568 3.749722 25 1 0 0.166455 0.690509 3.032146 26 1 0 -0.208842 -1.020850 2.668875 27 1 0 1.324370 -2.304674 1.436666 28 1 0 2.811426 -1.790937 2.299654 29 1 0 3.801113 -0.978124 0.160080 30 1 0 3.281859 -2.649322 -0.001644 31 1 0 1.222490 -3.178768 -1.092898 32 1 0 0.897189 -2.159903 -2.527726 33 1 0 2.533437 -2.873708 -2.284540 34 1 0 1.923959 -0.074678 -2.729591 35 1 0 3.583778 -0.647954 -2.378408 36 1 0 3.767404 0.947102 -0.480576 37 1 0 3.324430 1.795833 -1.955075 38 16 0 -3.956882 -0.061600 -0.407106 39 28 0 0.037156 -0.133046 -0.105457 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3925014 0.2140774 0.1919049 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3004.1834714011 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54252 LenP2D= 112096. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 5.43D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+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 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. Inv3: Mode=1 IEnd= 21659907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2226. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2417 1067. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1387 110. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= -1.04D-02 DF= -3.83D-04 DXR= 2.67D-02 DFR= 7.15D-04 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 2 DX= 3.09D-02 DF= -1.64D-04 DXR= 7.16D-02 DFR= 5.16D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Accept linear search using points 3 and 4. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -4.64D-02 DF= -1.48D-07 DXR= 8.39D-02 DFR= 1.33D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=3.64D-03 Max=1.06D+00 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.63D-03 Max=2.53D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.22D-03 Max=6.82D-01 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.24D-02 Max=2.25D+00 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.93D-03 Max=7.58D-01 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.07D-03 Max=8.05D-01 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.57D-03 Max=2.01D-01 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.22D-03 Max=1.31D-01 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.52D-04 Max=1.02D-01 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.04D-04 Max=6.99D-02 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.31D-04 Max=9.55D-03 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.60D-04 Max=1.16D-02 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.73D-05 Max=5.48D-03 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.42D-05 Max=2.85D-03 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.37D-05 Max=2.10D-03 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.66D-05 Max=1.05D-03 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.59D-06 Max=3.81D-04 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.87D-06 Max=2.46D-04 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.22D-06 Max=8.03D-05 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.26D-06 Max=4.68D-05 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=6.65D-07 Max=3.13D-05 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=3.81D-07 Max=2.85D-05 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.83D-07 Max=7.92D-06 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=1.19D-07 Max=4.91D-06 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=5.42D-08 Max=2.45D-06 NDo= 1 LinEq1: Iter= 25 NonCon= 1 RMS=1.90D-08 Max=6.89D-07 NDo= 1 LinEq1: Iter= 26 NonCon= 0 RMS=9.74D-09 Max=3.46D-07 NDo= 1 Linear equations converged to 4.135D-08 4.135D-07 after 26 iterations. Minimum is close to point 2 DX= 6.64D-03 DF= -1.89D-08 DXR= 6.60D-03 DFR= 4.36D-05 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.08D-04 Max=3.04D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.88D-04 Max=1.41D-01 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.83D-03 Max=2.42D-01 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.17D-03 Max=5.03D-01 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.15D-03 Max=1.99D-01 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.89D-04 Max=8.43D-02 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.30D-04 Max=2.93D-02 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.62D-04 Max=9.80D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.15D-04 Max=1.36D-02 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.17D-04 Max=1.32D-02 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.71D-05 Max=2.09D-03 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.01D-05 Max=1.28D-03 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.42D-05 Max=9.71D-04 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.02D-06 Max=5.81D-04 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.84D-06 Max=2.16D-04 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.08D-06 Max=2.06D-04 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.13D-06 Max=1.62D-04 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.14D-06 Max=8.12D-05 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=6.05D-07 Max=3.98D-05 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=2.99D-07 Max=1.35D-05 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=1.32D-07 Max=7.45D-06 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=6.32D-08 Max=2.61D-06 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=2.05D-08 Max=9.50D-07 NDo= 1 LinEq1: Iter= 23 NonCon= 0 RMS=9.03D-09 Max=3.34D-07 NDo= 1 Linear equations converged to 3.374D-08 3.374D-07 after 23 iterations. Minimum is close to point 2 DX= 5.75D-03 DF= -1.12D-10 DXR= 5.71D-03 DFR= 3.27D-05 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.63D-06 Max=7.69D-04 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.34D-06 Max=3.58D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.01D-05 Max=1.46D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.89D-06 Max=1.00D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.16D-06 Max=7.40D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.37D-06 Max=4.23D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.38D-06 Max=2.23D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.03D-07 Max=6.50D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.99D-07 Max=8.58D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.98D-07 Max=4.47D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.89D-07 Max=9.73D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.05D-07 Max=5.45D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.78D-08 Max=2.92D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.01D-08 Max=1.48D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.57D-08 Max=1.10D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.67D-09 Max=4.06D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.68D-09 Max=3.76D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.54D-09 Max=2.21D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.72D-09 Max=7.41D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.30D-09 Max=7.60D-08 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=5.35D-10 Max=2.16D-08 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=2.78D-10 Max=1.18D-08 NDo= 1 LinEq1: Iter= 22 NonCon= 1 RMS=1.13D-10 Max=3.74D-09 NDo= 1 LinEq1: Iter= 23 NonCon= 1 RMS=7.53D-11 Max=2.52D-09 NDo= 1 LinEq1: Iter= 24 NonCon= 1 RMS=2.97D-11 Max=1.12D-09 NDo= 1 LinEq1: Iter= 25 NonCon= 0 RMS=9.19D-12 Max=2.85D-10 NDo= 1 Linear equations converged to 7.394D-11 7.394D-10 after 25 iterations. Error on total polarization charges = 0.02218 SCF Done: E(RMN15L) = -4018.65128427 a.u. after 17 cycles Convg = 0.3386D-08 113 Fock formations. S**2 = 0.0000 -V/T = 2.0031 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -299.31522 -88.62601 -88.62380 -88.62097 -88.58141 Alpha occ. eigenvalues -- -88.58069 -35.50314 -31.09524 -31.08502 -31.05962 Alpha occ. eigenvalues -- -14.30857 -14.29093 -14.28626 -10.18231 -10.18174 Alpha occ. eigenvalues -- -10.17833 -10.17726 -10.17611 -10.17452 -10.17011 Alpha occ. eigenvalues -- -10.16426 -10.16118 -7.95815 -7.95584 -7.95449 Alpha occ. eigenvalues -- -7.91637 -7.91504 -5.89940 -5.89723 -5.89560 Alpha occ. eigenvalues -- -5.89408 -5.89202 -5.89089 -5.88697 -5.88430 Alpha occ. eigenvalues -- -5.88289 -5.85773 -5.85639 -5.85020 -5.84945 Alpha occ. eigenvalues -- -5.84668 -5.84490 -3.96849 -2.58934 -2.57476 Alpha occ. eigenvalues -- -2.53559 -0.97303 -0.94591 -0.93788 -0.81362 Alpha occ. eigenvalues -- -0.76896 -0.76511 -0.75241 -0.74172 -0.68343 Alpha occ. eigenvalues -- -0.67917 -0.67517 -0.64237 -0.63033 -0.59916 Alpha occ. eigenvalues -- -0.57038 -0.56745 -0.52840 -0.50381 -0.48744 Alpha occ. eigenvalues -- -0.47333 -0.46853 -0.46118 -0.45849 -0.43047 Alpha occ. eigenvalues -- -0.42850 -0.42550 -0.40683 -0.39619 -0.39171 Alpha occ. eigenvalues -- -0.39034 -0.37431 -0.37321 -0.37267 -0.35780 Alpha occ. eigenvalues -- -0.35612 -0.35079 -0.34691 -0.34421 -0.33646 Alpha occ. eigenvalues -- -0.33433 -0.32253 -0.32040 -0.31473 -0.29852 Alpha occ. eigenvalues -- -0.26457 -0.25855 -0.25039 -0.24322 -0.23749 Alpha occ. eigenvalues -- -0.22782 -0.21818 -0.19934 -0.18556 -0.17829 Alpha occ. eigenvalues -- -0.16060 -0.13651 Alpha virt. eigenvalues -- -0.13853 -0.05408 -0.04719 -0.02426 -0.00208 Alpha virt. eigenvalues -- 0.01334 0.02491 0.02961 0.04108 0.04287 Alpha virt. eigenvalues -- 0.05859 0.06342 0.06548 0.07050 0.07748 Alpha virt. eigenvalues -- 0.08280 0.08458 0.09224 0.09819 0.09963 Alpha virt. eigenvalues -- 0.10205 0.10391 0.10979 0.11100 0.11487 Alpha virt. eigenvalues -- 0.12271 0.12771 0.13159 0.13705 0.14026 Alpha virt. eigenvalues -- 0.14467 0.14995 0.15181 0.15883 0.16510 Alpha virt. eigenvalues -- 0.16752 0.17611 0.17921 0.18046 0.18581 Alpha virt. eigenvalues -- 0.19152 0.19415 0.20622 0.20840 0.21385 Alpha virt. eigenvalues -- 0.22003 0.22713 0.23115 0.23645 0.23944 Alpha virt. eigenvalues -- 0.24146 0.24644 0.25329 0.26235 0.26568 Alpha virt. eigenvalues -- 0.27473 0.27934 0.28173 0.28636 0.28728 Alpha virt. eigenvalues -- 0.29274 0.29844 0.30016 0.30612 0.30891 Alpha virt. eigenvalues -- 0.31745 0.31826 0.32226 0.33376 0.33472 Alpha virt. eigenvalues -- 0.33658 0.34469 0.34900 0.35291 0.35854 Alpha virt. eigenvalues -- 0.37071 0.37296 0.37830 0.38344 0.38541 Alpha virt. eigenvalues -- 0.39121 0.39682 0.39881 0.40494 0.40811 Alpha virt. eigenvalues -- 0.41219 0.41754 0.41924 0.42333 0.42566 Alpha virt. eigenvalues -- 0.42891 0.43086 0.43292 0.44228 0.44450 Alpha virt. eigenvalues -- 0.44643 0.45169 0.45339 0.46151 0.46262 Alpha virt. eigenvalues -- 0.46483 0.46789 0.47322 0.47839 0.48200 Alpha virt. eigenvalues -- 0.48703 0.49008 0.49555 0.49830 0.50852 Alpha virt. eigenvalues -- 0.51155 0.51162 0.51747 0.51952 0.52617 Alpha virt. eigenvalues -- 0.53206 0.53623 0.54344 0.54869 0.55189 Alpha virt. eigenvalues -- 0.56062 0.57055 0.57559 0.58064 0.58498 Alpha virt. eigenvalues -- 0.59056 0.59906 0.60171 0.61377 0.62400 Alpha virt. eigenvalues -- 0.63001 0.63542 0.64097 0.64595 0.65911 Alpha virt. eigenvalues -- 0.66338 0.67309 0.68048 0.68293 0.69611 Alpha virt. eigenvalues -- 0.70511 0.71073 0.72355 0.72613 0.72857 Alpha virt. eigenvalues -- 0.73692 0.74636 0.75749 0.76800 0.76933 Alpha virt. eigenvalues -- 0.77859 0.78795 0.80862 0.81451 0.82417 Alpha virt. eigenvalues -- 0.82947 0.83584 0.84161 0.85070 0.85688 Alpha virt. eigenvalues -- 0.86106 0.86736 0.87492 0.88710 0.89169 Alpha virt. eigenvalues -- 0.90381 0.90988 0.91586 0.91930 0.92440 Alpha virt. eigenvalues -- 0.93133 0.93563 0.94596 0.95301 0.96406 Alpha virt. eigenvalues -- 0.96630 0.98058 0.98714 0.98774 1.00961 Alpha virt. eigenvalues -- 1.01345 1.01707 1.02596 1.03331 1.04399 Alpha virt. eigenvalues -- 1.05001 1.05291 1.05939 1.06516 1.07535 Alpha virt. eigenvalues -- 1.07773 1.08758 1.09346 1.09839 1.10537 Alpha virt. eigenvalues -- 1.10851 1.11102 1.12248 1.13046 1.14166 Alpha virt. eigenvalues -- 1.14306 1.14763 1.15514 1.16746 1.17677 Alpha virt. eigenvalues -- 1.18658 1.19819 1.20035 1.21144 1.21473 Alpha virt. eigenvalues -- 1.22124 1.22567 1.23641 1.23988 1.24506 Alpha virt. eigenvalues -- 1.24864 1.25494 1.26534 1.27676 1.28243 Alpha virt. eigenvalues -- 1.28642 1.28918 1.29528 1.30831 1.31731 Alpha virt. eigenvalues -- 1.32540 1.33612 1.33784 1.34035 1.35009 Alpha virt. eigenvalues -- 1.37082 1.37248 1.38045 1.38307 1.39631 Alpha virt. eigenvalues -- 1.41239 1.41640 1.42897 1.43541 1.44360 Alpha virt. eigenvalues -- 1.44932 1.45398 1.46052 1.46250 1.46918 Alpha virt. eigenvalues -- 1.47473 1.47893 1.48851 1.49065 1.49430 Alpha virt. eigenvalues -- 1.50157 1.50622 1.50859 1.51582 1.51930 Alpha virt. eigenvalues -- 1.52429 1.53619 1.54098 1.54602 1.55057 Alpha virt. eigenvalues -- 1.56359 1.56744 1.57114 1.57539 1.58214 Alpha virt. eigenvalues -- 1.59044 1.59145 1.59694 1.60118 1.60501 Alpha virt. eigenvalues -- 1.61194 1.61295 1.61927 1.62259 1.62695 Alpha virt. eigenvalues -- 1.63147 1.63871 1.64123 1.65040 1.65568 Alpha virt. eigenvalues -- 1.66273 1.66640 1.67046 1.67768 1.67947 Alpha virt. eigenvalues -- 1.68362 1.68902 1.69314 1.69877 1.70450 Alpha virt. eigenvalues -- 1.71107 1.71646 1.72013 1.72422 1.73386 Alpha virt. eigenvalues -- 1.74231 1.74719 1.75635 1.75689 1.76345 Alpha virt. eigenvalues -- 1.77517 1.77539 1.78026 1.78754 1.79643 Alpha virt. eigenvalues -- 1.79823 1.80303 1.80806 1.81544 1.82191 Alpha virt. eigenvalues -- 1.83786 1.84373 1.85157 1.85829 1.85976 Alpha virt. eigenvalues -- 1.86991 1.88025 1.88377 1.88691 1.89249 Alpha virt. eigenvalues -- 1.89750 1.91096 1.92285 1.93544 1.93885 Alpha virt. eigenvalues -- 1.94763 1.95292 1.95470 1.96087 1.96295 Alpha virt. eigenvalues -- 1.96726 1.97792 1.98156 1.99493 2.00124 Alpha virt. eigenvalues -- 2.00505 2.01221 2.01862 2.02608 2.03464 Alpha virt. eigenvalues -- 2.03913 2.04782 2.04961 2.05606 2.07580 Alpha virt. eigenvalues -- 2.08766 2.09185 2.10163 2.10506 2.11205 Alpha virt. eigenvalues -- 2.11966 2.14199 2.15305 2.17037 2.18866 Alpha virt. eigenvalues -- 2.19432 2.19932 2.20930 2.22276 2.23034 Alpha virt. eigenvalues -- 2.24493 2.25530 2.26542 2.26992 2.28745 Alpha virt. eigenvalues -- 2.28943 2.29907 2.31222 2.32530 2.33927 Alpha virt. eigenvalues -- 2.35665 2.36730 2.38014 2.38930 2.39881 Alpha virt. eigenvalues -- 2.41235 2.42118 2.43800 2.44279 2.46343 Alpha virt. eigenvalues -- 2.46934 2.49386 2.49427 2.50453 2.52051 Alpha virt. eigenvalues -- 2.52752 2.53970 2.55838 2.56540 2.57233 Alpha virt. eigenvalues -- 2.58775 2.60369 2.60629 2.62300 2.63866 Alpha virt. eigenvalues -- 2.65151 2.66127 2.68555 2.69356 2.70285 Alpha virt. eigenvalues -- 2.70790 2.71479 2.72043 2.73452 2.74276 Alpha virt. eigenvalues -- 2.75261 2.75955 2.76567 2.77444 2.78635 Alpha virt. eigenvalues -- 2.80058 2.80312 2.80580 2.82405 2.82995 Alpha virt. eigenvalues -- 2.84418 2.85853 2.86642 2.87355 2.89203 Alpha virt. eigenvalues -- 2.90500 2.90848 2.92219 2.93514 2.93866 Alpha virt. eigenvalues -- 2.94267 2.96069 2.97700 2.97866 2.98469 Alpha virt. eigenvalues -- 2.99129 3.00320 3.02367 3.03226 3.04707 Alpha virt. eigenvalues -- 3.05416 3.07111 3.07458 3.09073 3.09451 Alpha virt. eigenvalues -- 3.09558 3.10809 3.11752 3.12052 3.13070 Alpha virt. eigenvalues -- 3.14115 3.15410 3.16370 3.17291 3.18194 Alpha virt. eigenvalues -- 3.18990 3.19555 3.20057 3.21978 3.22383 Alpha virt. eigenvalues -- 3.24245 3.24361 3.24797 3.25043 3.26353 Alpha virt. eigenvalues -- 3.26754 3.27172 3.28052 3.28608 3.29440 Alpha virt. eigenvalues -- 3.30246 3.31079 3.31388 3.32295 3.32856 Alpha virt. eigenvalues -- 3.33935 3.34454 3.34739 3.35464 3.36188 Alpha virt. eigenvalues -- 3.36561 3.37053 3.38562 3.39193 3.40411 Alpha virt. eigenvalues -- 3.40898 3.42101 3.42954 3.43185 3.43943 Alpha virt. eigenvalues -- 3.44971 3.45921 3.46401 3.47402 3.48063 Alpha virt. eigenvalues -- 3.49428 3.50099 3.52385 3.53528 3.54796 Alpha virt. eigenvalues -- 3.56291 3.56483 3.56852 3.57706 3.58481 Alpha virt. eigenvalues -- 3.59247 3.59937 3.60757 3.62446 3.63244 Alpha virt. eigenvalues -- 3.63724 3.64561 3.65806 3.66610 3.67606 Alpha virt. eigenvalues -- 3.67813 3.69999 3.70238 3.70671 3.71764 Alpha virt. eigenvalues -- 3.72882 3.73729 3.74887 3.75249 3.75629 Alpha virt. eigenvalues -- 3.76273 3.78294 3.78761 3.79267 3.80266 Alpha virt. eigenvalues -- 3.80492 3.82125 3.82824 3.83257 3.83963 Alpha virt. eigenvalues -- 3.84732 3.85743 3.86569 3.86940 3.88532 Alpha virt. eigenvalues -- 3.89172 3.90273 3.91110 3.93374 3.93774 Alpha virt. eigenvalues -- 3.94711 3.95269 3.96121 3.99545 3.99982 Alpha virt. eigenvalues -- 4.00130 4.00513 4.01441 4.01944 4.03042 Alpha virt. eigenvalues -- 4.04956 4.05987 4.06516 4.08141 4.09560 Alpha virt. eigenvalues -- 4.11046 4.11766 4.13099 4.14744 4.15873 Alpha virt. eigenvalues -- 4.16582 4.17311 4.17473 4.18244 4.20239 Alpha virt. eigenvalues -- 4.21462 4.22369 4.24013 4.25879 4.26629 Alpha virt. eigenvalues -- 4.28081 4.28321 4.29689 4.30299 4.31480 Alpha virt. eigenvalues -- 4.32253 4.32718 4.35254 4.36425 4.37639 Alpha virt. eigenvalues -- 4.38353 4.38756 4.39122 4.41264 4.42089 Alpha virt. eigenvalues -- 4.42426 4.44031 4.44572 4.45567 4.46103 Alpha virt. eigenvalues -- 4.46719 4.48174 4.48723 4.49449 4.49608 Alpha virt. eigenvalues -- 4.50938 4.52340 4.53423 4.55048 4.56597 Alpha virt. eigenvalues -- 4.57300 4.57642 4.58217 4.58751 4.59239 Alpha virt. eigenvalues -- 4.59850 4.61075 4.61710 4.62041 4.62652 Alpha virt. eigenvalues -- 4.63352 4.63557 4.64617 4.65928 4.67936 Alpha virt. eigenvalues -- 4.68143 4.68734 4.69176 4.71514 4.71810 Alpha virt. eigenvalues -- 4.73446 4.74131 4.74703 4.76153 4.77039 Alpha virt. eigenvalues -- 4.78089 4.79067 4.79371 4.79824 4.81724 Alpha virt. eigenvalues -- 4.81810 4.85495 4.87105 4.87682 4.89314 Alpha virt. eigenvalues -- 4.90271 4.91427 4.92147 4.93390 4.95736 Alpha virt. eigenvalues -- 4.96077 4.97106 4.98256 4.99682 5.01674 Alpha virt. eigenvalues -- 5.02759 5.06418 5.07793 5.08139 5.10259 Alpha virt. eigenvalues -- 5.11259 5.11330 5.12421 5.13765 5.17042 Alpha virt. eigenvalues -- 5.17197 5.17939 5.19355 5.21582 5.22072 Alpha virt. eigenvalues -- 5.22338 5.25208 5.25497 5.26041 5.27919 Alpha virt. eigenvalues -- 5.28506 5.28660 5.30010 5.30185 5.34438 Alpha virt. eigenvalues -- 5.34727 5.35611 5.36972 5.37342 5.38323 Alpha virt. eigenvalues -- 5.40479 5.42501 5.42821 5.44769 5.45656 Alpha virt. eigenvalues -- 5.46601 5.47467 5.48130 5.49054 5.50068 Alpha virt. eigenvalues -- 5.50930 5.52407 5.53299 5.53962 5.54205 Alpha virt. eigenvalues -- 5.55095 5.55702 5.57161 5.57345 5.58144 Alpha virt. eigenvalues -- 5.58613 5.59675 5.60508 5.61734 5.63504 Alpha virt. eigenvalues -- 5.66318 5.67051 5.69297 5.69990 5.70517 Alpha virt. eigenvalues -- 5.72867 5.74427 5.74629 5.75295 5.77038 Alpha virt. eigenvalues -- 5.78242 5.79654 5.81183 5.81879 5.82276 Alpha virt. eigenvalues -- 5.83760 5.84251 5.85835 5.86562 5.86882 Alpha virt. eigenvalues -- 5.88240 5.89262 5.89772 5.90932 5.91623 Alpha virt. eigenvalues -- 5.92915 5.95092 5.96149 5.96800 5.97353 Alpha virt. eigenvalues -- 5.97683 5.98569 5.99219 6.01037 6.01618 Alpha virt. eigenvalues -- 6.03261 6.03560 6.04422 6.04938 6.05353 Alpha virt. eigenvalues -- 6.06095 6.06428 6.07589 6.08133 6.09412 Alpha virt. eigenvalues -- 6.10258 6.13147 6.14524 6.14674 6.15052 Alpha virt. eigenvalues -- 6.17937 6.20143 6.21045 6.21809 6.29092 Alpha virt. eigenvalues -- 6.31171 6.40170 6.42235 6.44422 6.50223 Alpha virt. eigenvalues -- 6.52459 6.54600 6.57557 6.65937 6.66785 Alpha virt. eigenvalues -- 6.90758 6.92410 6.93852 6.95760 6.95975 Alpha virt. eigenvalues -- 6.97569 6.98242 6.99046 7.02292 7.03173 Alpha virt. eigenvalues -- 7.04052 7.05124 7.05483 7.06797 7.08090 Alpha virt. eigenvalues -- 7.09487 7.10272 7.11297 7.12460 7.13167 Alpha virt. eigenvalues -- 7.15579 7.15926 7.20391 7.20741 7.25072 Alpha virt. eigenvalues -- 9.12721 9.20694 9.21228 9.26178 9.27276 Alpha virt. eigenvalues -- 9.29729 9.30548 9.39917 9.42305 9.47433 Alpha virt. eigenvalues -- 9.58266 9.64044 9.66446 9.71799 9.72878 Alpha virt. eigenvalues -- 11.90670 11.91647 11.92866 11.93330 11.94673 Alpha virt. eigenvalues -- 11.95468 11.95566 11.96446 11.96632 12.16448 Alpha virt. eigenvalues -- 12.17419 12.19273 12.19880 12.22009 12.23468 Alpha virt. eigenvalues -- 12.35236 18.95091 19.22727 19.25620 19.41409 Alpha virt. eigenvalues -- 19.54257 23.62924 23.64782 23.66397 23.69873 Alpha virt. eigenvalues -- 23.74689 23.76160 23.93178 23.95988 23.96521 Alpha virt. eigenvalues -- 33.10358 33.16115 33.17858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 16.352383 0.228465 -0.017535 0.006095 -0.004052 -0.032247 2 S 0.228465 15.752168 -0.070732 -0.025930 0.000360 0.001101 3 S -0.017535 -0.070732 15.793834 0.228125 -0.003461 0.000722 4 S 0.006095 -0.025930 0.228125 16.212437 -0.004154 -0.012219 5 N -0.004052 0.000360 -0.003461 -0.004154 6.665066 -0.023261 6 N -0.032247 0.001101 0.000722 -0.012219 -0.023261 6.791428 7 N -0.006924 0.000525 0.000740 -0.002383 0.008912 0.022561 8 C 0.000536 -0.000204 0.001685 -0.029790 0.230309 -0.000520 9 C 0.002860 -0.000076 -0.003212 -0.001634 0.218977 -0.024885 10 C -0.000391 -0.000212 0.001030 -0.005003 -0.058330 0.172992 11 C -0.006528 -0.002796 -0.000862 0.000891 0.001647 0.241583 12 C -0.005464 -0.000994 -0.000301 0.005884 -0.004085 0.259697 13 C -0.004466 0.000316 0.000090 -0.000816 -0.009165 -0.069046 14 C -0.038234 -0.001529 -0.000183 0.000477 0.000156 0.000550 15 C -0.004248 0.000179 -0.000318 0.001527 -0.023347 -0.005299 16 C 0.002070 -0.000037 -0.000067 0.000297 0.197542 -0.005448 17 H -0.000012 0.000003 0.000235 0.001490 -0.027187 -0.000253 18 H 0.000015 0.000003 0.000476 0.000576 -0.055977 0.000172 19 H -0.000180 0.000133 0.000064 0.018662 -0.044169 0.000571 20 H -0.000170 -0.000021 0.000607 0.007747 -0.062725 -0.007093 21 H -0.000009 0.000002 -0.000033 0.001171 -0.031186 0.007932 22 H -0.000157 0.000004 0.000004 -0.000213 -0.005786 -0.033521 23 H -0.000095 0.000009 0.000007 -0.000343 0.004520 -0.019348 24 H -0.000317 0.000283 -0.000025 0.000876 -0.000294 -0.030961 25 H 0.001335 -0.001058 0.000039 0.001931 -0.000918 -0.047442 26 H 0.009171 0.007623 0.000010 -0.002214 0.000435 -0.062177 27 H 0.027255 0.000561 0.000016 -0.000102 0.000683 -0.078667 28 H 0.000449 -0.000018 0.000000 -0.000002 -0.000307 -0.035383 29 H -0.000202 0.000001 0.000002 -0.000056 0.001633 -0.006770 30 H -0.000072 0.000001 0.000002 -0.000012 0.000107 0.005887 31 H 0.014040 0.000361 -0.000024 0.000020 0.000164 -0.001265 32 H 0.003918 0.000201 -0.000112 0.000081 -0.000164 0.000367 33 H 0.001042 -0.000022 0.000003 -0.000009 0.000051 -0.000145 34 H 0.000720 0.000014 -0.000234 0.000301 -0.010588 -0.000229 35 H -0.000021 0.000002 0.000006 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0.013897 -0.031071 -0.002606 5.040937 13 C 0.206280 0.000673 0.002885 0.046131 0.003561 0.206118 14 C 0.232631 0.000001 0.000410 0.000677 -0.000180 0.022609 15 C 0.252615 0.018342 0.005514 0.003274 0.000090 0.007743 16 C -0.064110 -0.024863 -0.012612 0.036136 0.000756 0.008442 17 H -0.000050 0.418412 -0.013011 -0.000589 0.000014 -0.000021 18 H -0.000359 0.427476 0.006335 -0.000341 -0.000025 0.000062 19 H 0.000309 0.405639 -0.003246 0.001812 -0.000004 -0.000071 20 H 0.000374 -0.008862 0.423177 -0.011273 -0.001735 -0.000603 21 H 0.000010 -0.005137 0.424587 -0.043413 0.000086 -0.000261 22 H 0.002066 -0.000265 -0.028936 0.410110 0.000938 -0.005647 23 H 0.000281 -0.000617 -0.043248 0.395796 -0.010864 -0.001121 24 H -0.000024 0.000004 0.000139 -0.020392 0.420187 -0.007153 25 H 0.000037 0.000053 0.001942 0.009362 0.413726 0.004018 26 H -0.000255 -0.000024 -0.000805 0.007104 0.411895 -0.001036 27 H -0.005176 0.000008 -0.000583 0.009780 -0.004062 0.437687 28 H 0.008773 0.000011 0.000183 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0.000156 -0.023347 0.197542 -0.027187 -0.055977 6 N -0.069046 0.000550 -0.005299 -0.005448 -0.000253 0.000172 7 N 0.206280 0.232631 0.252615 -0.064110 -0.000050 -0.000359 8 C 0.000673 0.000001 0.018342 -0.024863 0.418412 0.427476 9 C 0.002885 0.000410 0.005514 -0.012612 -0.013011 0.006335 10 C 0.046131 0.000677 0.003274 0.036136 -0.000589 -0.000341 11 C 0.003561 -0.000180 0.000090 0.000756 0.000014 -0.000025 12 C 0.206118 0.022609 0.007743 0.008442 -0.000021 0.000062 13 C 5.006212 -0.024641 -0.020341 0.037986 0.000004 -0.000285 14 C -0.024641 4.731752 -0.011823 0.004242 0.000003 -0.000098 15 C -0.020341 -0.011823 4.992102 0.214272 0.000547 0.001488 16 C 0.037986 0.004242 0.214272 5.044456 -0.022466 0.007493 17 H 0.000004 0.000003 0.000547 -0.022466 0.562981 -0.013873 18 H -0.000285 -0.000098 0.001488 0.007493 -0.013873 0.566729 19 H 0.000020 -0.000000 -0.001513 0.008876 -0.014751 -0.018513 20 H -0.000415 -0.000029 -0.000842 0.009148 -0.003112 0.000928 21 H -0.000306 0.000017 0.000696 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0.000017 0.000022 0.000031 0.000020 15 C -0.001513 -0.000842 0.000696 -0.003374 0.000162 -0.000031 16 C 0.008876 0.009148 -0.019120 -0.002072 0.000195 0.000074 17 H -0.014751 -0.003112 0.010664 -0.000148 -0.000021 -0.000002 18 H -0.018513 0.000928 -0.000602 0.000050 0.000030 0.000000 19 H 0.595467 0.004490 -0.001790 0.000008 0.000010 0.000001 20 H 0.004490 0.540751 0.007043 0.004350 -0.002108 -0.000076 21 H -0.001790 0.007043 0.513082 0.000771 0.001091 0.000046 22 H 0.000008 0.004350 0.000771 0.542963 0.019744 0.001882 23 H 0.000010 -0.002108 0.001091 0.019744 0.532531 0.008254 24 H 0.000001 -0.000076 0.000046 0.001882 0.008254 0.565654 25 H 0.000010 0.001671 -0.000071 0.000479 -0.005897 -0.017047 26 H 0.000005 -0.000363 0.000000 -0.000838 -0.000243 -0.016418 27 H 0.000004 0.000027 0.000038 -0.000461 -0.000717 -0.005098 28 H 0.000001 -0.000008 0.000060 0.004791 0.003685 0.011748 29 H 0.000002 0.000067 0.000187 -0.005767 0.000500 -0.000089 30 H -0.000001 0.000009 -0.000018 0.000621 -0.000041 0.000022 31 H 0.000001 -0.000000 0.000002 -0.000009 -0.000004 -0.000008 32 H 0.000003 0.000003 -0.000001 0.000003 -0.000000 0.000000 33 H 0.000000 0.000000 -0.000002 -0.000012 -0.000001 -0.000001 34 H -0.000266 0.000008 -0.000011 -0.000010 0.000003 -0.000001 35 H -0.000013 0.000032 0.000079 0.000056 -0.000019 -0.000002 36 H -0.000760 0.000132 0.003301 -0.004583 0.000401 -0.000014 37 H 0.000061 -0.000580 0.003779 0.000262 -0.000083 -0.000002 38 S 0.000251 0.000057 0.000001 -0.000000 0.000000 -0.000011 39 Ni -0.008437 -0.003640 0.002494 -0.001015 0.000324 0.002455 25 26 27 28 29 30 1 S 0.001335 0.009171 0.027255 0.000449 -0.000202 -0.000072 2 S -0.001058 0.007623 0.000561 -0.000018 0.000001 0.000001 3 S 0.000039 0.000010 0.000016 0.000000 0.000002 0.000002 4 S 0.001931 -0.002214 -0.000102 -0.000002 -0.000056 -0.000012 5 N -0.000918 0.000435 0.000683 -0.000307 0.001633 0.000107 6 N -0.047442 -0.062177 -0.078667 -0.035383 -0.006770 0.005887 7 N 0.000037 -0.000255 -0.005176 0.008773 -0.038125 -0.024671 8 C 0.000053 -0.000024 0.000008 0.000011 0.000002 0.000031 9 C 0.001942 -0.000805 -0.000583 0.000183 -0.004194 0.000211 10 C 0.009362 0.007104 0.009780 -0.021225 -0.000006 0.000255 11 C 0.413726 0.411895 -0.004062 -0.004150 -0.000062 -0.000511 12 C 0.004018 -0.001036 0.437687 0.428479 -0.019510 -0.043838 13 C -0.000123 0.000105 -0.031867 -0.046034 0.413042 0.408971 14 C -0.000019 -0.000047 -0.003859 -0.000268 0.001735 -0.009953 15 C 0.000025 -0.000035 0.001294 -0.000148 -0.003242 -0.001011 16 C -0.000330 0.000149 -0.000728 -0.000194 -0.009834 -0.003287 17 H -0.000002 0.000001 0.000001 -0.000003 0.000003 -0.000001 18 H -0.000001 -0.000001 -0.000001 0.000001 -0.000005 -0.000002 19 H 0.000010 0.000005 0.000004 0.000001 0.000002 -0.000001 20 H 0.001671 -0.000363 0.000027 -0.000008 0.000067 0.000009 21 H -0.000071 0.000000 0.000038 0.000060 0.000187 -0.000018 22 H 0.000479 -0.000838 -0.000461 0.004791 -0.005767 0.000621 23 H -0.005897 -0.000243 -0.000717 0.003685 0.000500 -0.000041 24 H -0.017047 -0.016418 -0.005098 0.011748 -0.000089 0.000022 25 H 0.580261 -0.019209 0.000902 -0.000516 0.000034 0.000037 26 H -0.019209 0.608097 0.006246 -0.002270 -0.000035 -0.000086 27 H 0.000902 0.006246 0.545615 0.008078 0.004366 -0.002726 28 H -0.000516 -0.002270 0.008078 0.521693 0.000713 0.000850 29 H 0.000034 -0.000035 0.004366 0.000713 0.530617 0.014633 30 H 0.000037 -0.000086 -0.002726 0.000850 0.014633 0.518319 31 H -0.000001 0.000101 0.003499 -0.000008 0.000518 -0.006173 32 H -0.000001 -0.000002 -0.000336 0.000001 -0.000566 0.000208 33 H 0.000000 0.000002 0.000115 0.000012 0.001106 0.006136 34 H 0.000001 0.000006 0.000046 0.000024 0.000168 -0.000327 35 H 0.000001 -0.000001 0.000021 0.000028 0.002540 0.002734 36 H -0.000010 -0.000001 0.000045 0.000101 -0.005750 0.000535 37 H -0.000003 0.000001 0.000020 -0.000025 0.000650 -0.000072 38 S 0.000119 -0.000206 0.000125 0.000001 -0.000000 -0.000000 39 Ni -0.001958 0.000883 -0.014670 -0.001763 0.002795 0.004084 31 32 33 34 35 36 1 S 0.014040 0.003918 0.001042 0.000720 -0.000021 -0.000074 2 S 0.000361 0.000201 -0.000022 0.000014 0.000002 0.000001 3 S -0.000024 -0.000112 0.000003 -0.000234 0.000006 -0.000000 4 S 0.000020 0.000081 -0.000009 0.000301 -0.000021 -0.000021 5 N 0.000164 -0.000164 0.000051 -0.010588 0.008681 -0.036389 6 N -0.001265 0.000367 -0.000145 -0.000229 -0.000165 0.001194 7 N -0.038755 -0.049358 -0.028296 -0.065280 -0.036665 -0.006464 8 C -0.000006 -0.000004 -0.000009 0.001042 -0.000333 0.003082 9 C 0.000028 -0.000044 -0.000053 0.000381 -0.000754 -0.008599 10 C -0.000273 0.000069 0.000083 -0.000302 -0.000070 -0.008168 11 C 0.000027 -0.000008 -0.000008 -0.000011 0.000003 0.000077 12 C 0.001565 -0.001029 -0.001286 0.000047 -0.000999 -0.003744 13 C 0.007454 0.008594 -0.015245 0.007361 -0.014654 -0.002826 14 C 0.406631 0.423427 0.418771 -0.004075 -0.005809 -0.000141 15 C 0.007768 -0.000413 -0.010949 0.454836 0.425912 -0.016291 16 C -0.000360 0.000166 -0.000023 -0.027468 -0.040874 0.404907 17 H 0.000001 0.000001 -0.000001 0.000083 0.000172 0.001642 18 H -0.000005 0.000037 -0.000005 0.000123 -0.000023 0.000446 19 H 0.000001 0.000003 0.000000 -0.000266 -0.000013 -0.000760 20 H -0.000000 0.000003 0.000000 0.000008 0.000032 0.000132 21 H 0.000002 -0.000001 -0.000002 -0.000011 0.000079 0.003301 22 H -0.000009 0.000003 -0.000012 -0.000010 0.000056 -0.004583 23 H -0.000004 -0.000000 -0.000001 0.000003 -0.000019 0.000401 24 H -0.000008 0.000000 -0.000001 -0.000001 -0.000002 -0.000014 25 H -0.000001 -0.000001 0.000000 0.000001 0.000001 -0.000010 26 H 0.000101 -0.000002 0.000002 0.000006 -0.000001 -0.000001 27 H 0.003499 -0.000336 0.000115 0.000046 0.000021 0.000045 28 H -0.000008 0.000001 0.000012 0.000024 0.000028 0.000101 29 H 0.000518 -0.000566 0.001106 0.000168 0.002540 -0.005750 30 H -0.006173 0.000208 0.006136 -0.000327 0.002734 0.000535 31 H 0.578514 -0.018960 -0.014572 0.000644 -0.000419 0.000044 32 H -0.018960 0.570764 -0.014124 0.001162 -0.001607 -0.000013 33 H -0.014572 -0.014124 0.547352 -0.002650 0.009354 -0.000045 34 H 0.000644 0.001162 -0.002650 0.509116 0.009545 0.003869 35 H -0.000419 -0.001607 0.009354 0.009545 0.502879 0.001212 36 H 0.000044 -0.000013 -0.000045 0.003869 0.001212 0.537462 37 H 0.000044 -0.000066 0.000021 -0.002222 0.001548 0.017059 38 S 0.000057 0.000020 0.000001 0.000009 -0.000000 -0.000000 39 Ni -0.010609 -0.004204 0.006874 -0.004125 0.004068 0.001921 37 38 39 1 S -0.000014 -0.075984 0.048590 2 S 0.000001 0.230805 -0.051727 3 S -0.000009 0.179845 -0.041401 4 S -0.000010 -0.065657 0.064573 5 N -0.024048 0.000128 0.096484 6 N -0.000207 0.000011 0.007105 7 N 0.005086 0.000027 0.105398 8 C -0.014252 -0.000337 0.001717 9 C -0.003120 -0.000025 -0.016468 10 C -0.003276 0.000009 0.012563 11 C 0.000036 0.000066 -0.024252 12 C 0.000263 0.000085 -0.049621 13 C 0.000003 -0.000043 0.027291 14 C -0.000584 -0.000118 -0.004183 15 C -0.037500 0.000044 -0.034931 16 C 0.396980 -0.000002 -0.003131 17 H 0.009764 -0.000000 0.004344 18 H -0.005941 0.000030 -0.002362 19 H 0.000061 0.000251 -0.008437 20 H -0.000580 0.000057 -0.003640 21 H 0.003779 0.000001 0.002494 22 H 0.000262 -0.000000 -0.001015 23 H -0.000083 0.000000 0.000324 24 H -0.000002 -0.000011 0.002455 25 H -0.000003 0.000119 -0.001958 26 H 0.000001 -0.000206 0.000883 27 H 0.000020 0.000125 -0.014670 28 H -0.000025 0.000001 -0.001763 29 H 0.000650 -0.000000 0.002795 30 H -0.000072 -0.000000 0.004084 31 H 0.000044 0.000057 -0.010609 32 H -0.000066 0.000020 -0.004204 33 H 0.000021 0.000001 0.006874 34 H -0.002222 0.000009 -0.004125 35 H 0.001548 -0.000000 0.004068 36 H 0.017059 -0.000000 0.001921 37 H 0.526134 0.000000 0.002587 38 S 0.000000 15.857972 -0.034812 39 Ni 0.002587 -0.034812 27.412289 Mulliken charges: 1 1 S -0.501548 2 S -0.067770 3 S -0.069037 4 S -0.402574 5 N -0.006265 6 N -0.017322 7 N -0.030497 8 C -0.154638 9 C -0.221999 10 C -0.112369 11 C -0.137131 12 C -0.211552 13 C -0.129071 14 C -0.138390 15 C -0.212775 16 C -0.137160 17 H 0.085135 18 H 0.085945 19 H 0.057312 20 H 0.103034 21 H 0.124823 22 H 0.113077 23 H 0.120681 24 H 0.087203 25 H 0.078620 26 H 0.054432 27 H 0.102621 28 H 0.122637 29 H 0.118900 30 H 0.129148 31 H 0.069970 32 H 0.081988 33 H 0.096535 34 H 0.128290 35 H 0.133572 36 H 0.116460 37 H 0.127713 38 S -0.092471 39 Ni 0.504471 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.501548 2 S -0.067770 3 S -0.069037 4 S -0.402574 5 N -0.006265 6 N -0.017322 7 N -0.030497 8 C 0.073754 9 C 0.005858 10 C 0.121389 11 C 0.083124 12 C 0.013706 13 C 0.118977 14 C 0.110103 15 C 0.049087 16 C 0.107013 38 S -0.092471 39 Ni 0.504471 Electronic spatial extent (au): = 6490.1510 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.6555 Y= -0.0344 Z= 0.0071 Tot= 14.6555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -154.5895 YY= -157.9103 ZZ= -150.3465 XY= -1.0727 XZ= -1.7170 YZ= -1.5552 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3074 YY= -3.6282 ZZ= 3.9357 XY= -1.0727 XZ= -1.7170 YZ= -1.5552 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 125.2783 YYY= -5.3541 ZZZ= -0.5261 XYY= 48.0238 XXY= -7.5033 XXZ= -7.6805 XZZ= 33.7260 YZZ= -1.1689 YYZ= -7.3670 XYZ= 6.8284 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5051.4201 YYYY= -2358.0971 ZZZZ= -1611.4719 XXXY= -5.8723 XXXZ= -13.4229 YYYX= -14.6576 YYYZ= -4.4623 ZZZX= -7.9123 ZZZY= 0.3413 XXYY= -1231.8323 XXZZ= -1097.9230 YYZZ= -653.3322 XXYZ= -9.2278 YYXZ= -10.4647 ZZXY= -0.0638 N-N= 3.004183471401D+03 E-N=-1.554473176210D+04 KE= 4.006313014045D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54252 LenP2D= 112096. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.011997210 0.006337202 0.008470272 2 16 -0.000093716 -0.007343818 -0.005577231 3 16 -0.003347344 0.005205363 0.008521176 4 16 0.004646951 -0.026317380 -0.021219579 5 7 -0.003666475 -0.000225728 0.004409252 6 7 0.003924328 0.003301815 0.003593047 7 7 -0.016541851 0.000439742 0.002231986 8 6 0.000320570 -0.004966446 0.002477069 9 6 -0.001763507 -0.002868746 -0.004028054 10 6 -0.003791375 -0.003905557 -0.000152387 11 6 0.003305812 0.000381736 -0.005203456 12 6 -0.002542478 0.005498069 -0.000158818 13 6 -0.000596428 -0.000272355 0.005954289 14 6 -0.000165659 -0.001845092 -0.001629511 15 6 -0.002361609 0.006560644 -0.001171823 16 6 -0.003608806 0.000275084 0.002030734 17 1 0.000536072 0.001414760 -0.000562392 18 1 -0.000200891 -0.000005092 -0.000415558 19 1 0.000127579 0.000260725 -0.000252382 20 1 0.000417722 -0.000104372 0.000043621 21 1 0.001257664 0.001111089 0.000639128 22 1 0.000856103 0.000386286 -0.000005658 23 1 0.000751005 0.000777658 0.000911395 24 1 0.000159379 -0.000297687 0.002260143 25 1 0.000075882 0.000119708 0.000267540 26 1 -0.000095864 -0.000319267 0.000048422 27 1 -0.000202724 -0.000612893 -0.000350241 28 1 0.001399332 -0.001597121 0.000795536 29 1 -0.000721958 0.000528681 -0.000615423 30 1 -0.000609181 0.000061981 -0.001050894 31 1 0.000066106 -0.000219755 0.000317099 32 1 0.000336427 0.000240372 0.000044335 33 1 -0.000043071 0.000484350 0.000769404 34 1 0.000218860 -0.000102249 0.000577660 35 1 -0.000475141 -0.001864373 0.000961986 36 1 0.000448882 -0.000152605 0.000055739 37 1 0.000693710 0.000043752 -0.000969200 38 16 0.003488247 0.002328774 0.000024371 39 28 0.029794656 0.017262744 -0.002041597 ------------------------------------------------------------------- Cartesian Forces: Max 0.029794656 RMS 0.005451989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022752849 RMS 0.005906488 Search for a local minimum. Step number 1 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00399 0.00461 0.00519 0.00639 Eigenvalues --- 0.00649 0.00746 0.01181 0.01376 0.01380 Eigenvalues --- 0.01501 0.01920 0.02200 0.03123 0.03183 Eigenvalues --- 0.03227 0.03793 0.04124 0.04411 0.04570 Eigenvalues --- 0.04631 0.04758 0.04952 0.05258 0.05396 Eigenvalues --- 0.05807 0.06028 0.06050 0.06067 0.06193 Eigenvalues --- 0.06247 0.06721 0.06918 0.07315 0.07319 Eigenvalues --- 0.07461 0.07508 0.07534 0.07572 0.08188 Eigenvalues --- 0.08218 0.08308 0.09114 0.09189 0.09275 Eigenvalues --- 0.09317 0.09467 0.09551 0.12450 0.12730 Eigenvalues --- 0.13006 0.13397 0.13627 0.14830 0.15054 Eigenvalues --- 0.15903 0.15969 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16522 0.17359 0.19055 0.19741 Eigenvalues --- 0.20200 0.21384 0.22529 0.24561 0.25297 Eigenvalues --- 0.28186 0.28599 0.29133 0.29703 0.30009 Eigenvalues --- 0.30647 0.31965 0.32411 0.32600 0.32667 Eigenvalues --- 0.32668 0.32810 0.32818 0.32879 0.32939 Eigenvalues --- 0.33007 0.33114 0.33234 0.33247 0.33257 Eigenvalues --- 0.33258 0.33303 0.33451 0.33535 0.33557 Eigenvalues --- 0.33638 0.33701 0.33714 0.33756 0.33871 Eigenvalues --- 0.33955 0.34206 0.34613 0.34703 0.34979 Eigenvalues --- 0.35559 RFO step: Lambda=-5.27433497D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.26141829 RMS(Int)= 0.00850783 Iteration 2 RMS(Cart)= 0.02034574 RMS(Int)= 0.00078344 Iteration 3 RMS(Cart)= 0.00011012 RMS(Int)= 0.00078284 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00078284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85429 -0.00602 0.00000 -0.01270 -0.01272 3.84157 R2 4.08181 0.00590 0.00000 0.02405 0.02403 4.10584 R3 3.85792 0.00049 0.00000 0.00017 -0.00017 3.85775 R4 3.84315 -0.00793 0.00000 -0.01676 -0.01644 3.82671 R5 3.96457 -0.00223 0.00000 -0.00691 -0.00697 3.95760 R6 4.78167 -0.02069 0.00000 -0.14474 -0.14462 4.63705 R7 2.79608 -0.00347 0.00000 -0.00718 -0.00718 2.78889 R8 2.80428 -0.00808 0.00000 -0.01292 -0.01353 2.79075 R9 2.81510 -0.00913 0.00000 -0.01587 -0.01595 2.79915 R10 2.81607 -0.00887 0.00000 -0.02043 -0.01930 2.79677 R11 2.79460 -0.00414 0.00000 -0.00856 -0.00856 2.78604 R12 2.80244 -0.01036 0.00000 -0.02493 -0.02418 2.77826 R13 4.31226 -0.00516 0.00000 -0.03318 -0.03318 4.27908 R14 2.80182 0.00936 0.00000 0.01801 0.01817 2.81999 R15 2.78077 0.00130 0.00000 0.00262 0.00262 2.78340 R16 2.78319 0.00181 0.00000 0.00265 0.00189 2.78509 R17 2.09371 0.00144 0.00000 0.00313 0.00313 2.09684 R18 2.08267 0.00043 0.00000 0.00091 0.00091 2.08358 R19 2.07405 -0.00012 0.00000 -0.00026 -0.00026 2.07379 R20 2.90707 -0.00155 0.00000 -0.00377 -0.00323 2.90384 R21 2.08600 -0.00038 0.00000 -0.00081 -0.00081 2.08520 R22 2.09639 0.00168 0.00000 0.00365 0.00365 2.10004 R23 2.07815 0.00066 0.00000 0.00140 0.00140 2.07955 R24 2.08603 0.00114 0.00000 0.00245 0.00245 2.08848 R25 2.09264 0.00199 0.00000 0.00431 0.00431 2.09695 R26 2.08085 0.00012 0.00000 0.00026 0.00026 2.08111 R27 2.08522 0.00027 0.00000 0.00058 0.00058 2.08580 R28 2.89751 -0.01121 0.00000 -0.03136 -0.03140 2.86611 R29 2.09040 0.00057 0.00000 0.00124 0.00124 2.09164 R30 2.09639 0.00181 0.00000 0.00393 0.00393 2.10032 R31 2.07838 -0.00030 0.00000 -0.00063 -0.00063 2.07775 R32 2.08852 -0.00013 0.00000 -0.00029 -0.00029 2.08823 R33 2.07945 0.00032 0.00000 0.00068 0.00068 2.08012 R34 2.08122 -0.00020 0.00000 -0.00043 -0.00043 2.08079 R35 2.09760 -0.00058 0.00000 -0.00127 -0.00127 2.09633 R36 2.88474 -0.00538 0.00000 -0.00852 -0.00962 2.87513 R37 2.09158 -0.00059 0.00000 -0.00127 -0.00127 2.09032 R38 2.10098 -0.00014 0.00000 -0.00030 -0.00030 2.10068 R39 2.07744 0.00039 0.00000 0.00082 0.00082 2.07826 R40 2.08643 0.00091 0.00000 0.00195 0.00195 2.08838 A1 1.74151 0.01526 0.00000 0.06065 0.06033 1.80184 A2 1.87736 0.00337 0.00000 0.00536 0.00500 1.88236 A3 1.84683 0.00036 0.00000 0.00214 0.00277 1.84960 A4 1.52297 0.02054 0.00000 0.07512 0.07577 1.59875 A5 1.92174 -0.00157 0.00000 -0.00093 -0.00066 1.92108 A6 1.90163 -0.00140 0.00000 -0.00375 -0.00435 1.89728 A7 1.94747 0.00489 0.00000 0.02133 0.02117 1.96864 A8 1.93599 -0.00608 0.00000 -0.00083 -0.00117 1.93482 A9 1.97382 0.01563 0.00000 0.05177 0.05010 2.02391 A10 2.01597 -0.01013 0.00000 -0.05789 -0.05743 1.95854 A11 1.91287 -0.00576 0.00000 -0.00906 -0.00849 1.90439 A12 1.82926 0.01916 0.00000 0.09135 0.09175 1.92100 A13 1.78491 -0.01301 0.00000 -0.07665 -0.07596 1.70896 A14 1.92009 -0.00148 0.00000 -0.00351 -0.00360 1.91649 A15 1.98309 0.00096 0.00000 -0.00711 -0.00733 1.97577 A16 1.90563 -0.00135 0.00000 -0.00304 -0.00313 1.90250 A17 1.92989 0.00099 0.00000 0.00399 0.00399 1.93387 A18 1.89815 -0.00002 0.00000 -0.00020 -0.00020 1.89795 A19 1.91424 0.00030 0.00000 0.00115 0.00115 1.91539 A20 1.90171 -0.00046 0.00000 -0.00174 -0.00174 1.89997 A21 1.91547 -0.00057 0.00000 -0.00198 -0.00199 1.91349 A22 1.90406 -0.00026 0.00000 -0.00128 -0.00128 1.90278 A23 1.95541 0.00450 0.00000 0.00847 0.00996 1.96537 A24 1.86447 -0.00692 0.00000 -0.03788 -0.03793 1.82654 A25 1.93376 0.00461 0.00000 0.03579 0.03437 1.96812 A26 1.91663 -0.00086 0.00000 -0.01401 -0.01526 1.90137 A27 1.91054 -0.00217 0.00000 0.00690 0.00623 1.91677 A28 1.88112 0.00061 0.00000 -0.00099 -0.00037 1.88075 A29 1.94722 -0.01341 0.00000 -0.05506 -0.05274 1.89448 A30 1.90967 -0.00130 0.00000 -0.00532 -0.00503 1.90464 A31 1.91976 0.01020 0.00000 0.03943 0.03744 1.95720 A32 1.93844 0.01146 0.00000 0.04680 0.04648 1.98491 A33 1.89574 -0.00395 0.00000 -0.02157 -0.02220 1.87354 A34 1.85053 -0.00224 0.00000 -0.00084 -0.00049 1.85004 A35 1.93795 0.00161 0.00000 0.00639 0.00639 1.94434 A36 1.90374 -0.00010 0.00000 -0.00053 -0.00053 1.90321 A37 1.90419 -0.00024 0.00000 -0.00089 -0.00089 1.90329 A38 1.90693 -0.00078 0.00000 -0.00306 -0.00306 1.90386 A39 1.91661 -0.00060 0.00000 -0.00202 -0.00202 1.91459 A40 1.89384 0.00007 0.00000 -0.00001 -0.00001 1.89383 A41 1.96265 -0.00750 0.00000 -0.05087 -0.04857 1.91408 A42 1.85454 0.00514 0.00000 0.00526 0.00214 1.85669 A43 1.93274 0.00024 0.00000 0.02673 0.02551 1.95825 A44 1.90353 -0.00801 0.00000 -0.04939 -0.05161 1.85192 A45 1.91963 0.01109 0.00000 0.06703 0.06728 1.98691 A46 1.88806 -0.00128 0.00000 -0.00136 -0.00002 1.88804 A47 1.93397 -0.01546 0.00000 -0.06463 -0.06389 1.87009 A48 1.92509 0.00717 0.00000 0.02666 0.02726 1.95235 A49 1.92741 0.00100 0.00000 -0.00065 -0.00184 1.92556 A50 1.94024 0.00629 0.00000 0.02574 0.02592 1.96617 A51 1.89023 0.00347 0.00000 0.01144 0.01025 1.90048 A52 1.84471 -0.00174 0.00000 0.00482 0.00457 1.84927 A53 1.90992 0.00004 0.00000 0.00022 0.00022 1.91014 A54 1.91420 -0.00010 0.00000 -0.00010 -0.00010 1.91410 A55 1.93723 -0.00095 0.00000 -0.00404 -0.00404 1.93319 A56 1.89792 0.00037 0.00000 0.00213 0.00213 1.90005 A57 1.89953 0.00020 0.00000 0.00022 0.00022 1.89975 A58 1.90454 0.00047 0.00000 0.00170 0.00170 1.90624 A59 1.95428 0.00176 0.00000 0.00173 0.00076 1.95504 A60 1.86002 0.00003 0.00000 0.00253 0.00305 1.86307 A61 1.94975 -0.00256 0.00000 -0.01203 -0.01195 1.93780 A62 1.90766 -0.00130 0.00000 0.00072 0.00081 1.90847 A63 1.91094 0.00155 0.00000 0.00525 0.00567 1.91661 A64 1.87869 0.00042 0.00000 0.00192 0.00178 1.88047 A65 1.94324 -0.01247 0.00000 -0.02667 -0.02683 1.91641 A66 1.91184 0.00431 0.00000 0.01102 0.01134 1.92319 A67 1.91865 0.00413 0.00000 0.00717 0.00684 1.92549 A68 1.93734 0.00427 0.00000 0.00969 0.00968 1.94702 A69 1.90286 0.00210 0.00000 -0.00021 -0.00008 1.90278 A70 1.84750 -0.00168 0.00000 0.00051 0.00042 1.84792 A71 1.79561 0.00300 0.00000 0.01184 0.01097 1.80659 A72 1.88200 -0.01513 0.00000 -0.05189 -0.05186 1.83014 A73 2.04393 0.00637 0.00000 0.01575 0.01555 2.05947 A74 1.70115 0.00956 0.00000 0.01946 0.01995 1.72110 D1 1.40015 -0.00334 0.00000 -0.02375 -0.02464 1.37550 D2 -0.31955 -0.00221 0.00000 0.00696 0.00636 -0.31319 D3 1.57492 0.00304 0.00000 0.00540 0.00475 1.57967 D4 -0.95911 0.00963 0.00000 0.03935 0.03925 -0.91986 D5 1.51324 -0.00173 0.00000 -0.00139 -0.00153 1.51171 D6 -0.68553 0.01076 0.00000 0.05245 0.05222 -0.63331 D7 -0.96304 0.00388 0.00000 0.00088 0.00006 -0.96298 D8 -3.08647 -0.00223 0.00000 -0.00721 -0.00758 -3.09405 D9 1.08192 0.00219 0.00000 0.01305 0.01285 1.09477 D10 -3.11382 0.00221 0.00000 0.01319 0.01299 -3.10083 D11 -1.03284 0.00206 0.00000 0.01219 0.01199 -1.02085 D12 -1.05920 -0.00196 0.00000 -0.01044 -0.01024 -1.06944 D13 1.02824 -0.00194 0.00000 -0.01029 -0.01010 1.01815 D14 3.10922 -0.00209 0.00000 -0.01129 -0.01110 3.09813 D15 3.01312 -0.00159 0.00000 -0.02656 -0.02734 2.98578 D16 0.91356 0.00130 0.00000 0.01013 0.00953 0.92309 D17 -1.13085 0.00213 0.00000 0.01423 0.01456 -1.11630 D18 -1.15615 -0.00118 0.00000 -0.01773 -0.01902 -1.17517 D19 3.02748 0.00171 0.00000 0.01897 0.01785 3.04532 D20 0.98306 0.00254 0.00000 0.02306 0.02288 1.00594 D21 -1.82181 0.00180 0.00000 0.01680 0.01663 -1.80518 D22 2.31187 0.00184 0.00000 0.01490 0.01479 2.32665 D23 0.28877 -0.00098 0.00000 0.00384 0.00363 0.29239 D24 2.33579 0.00155 0.00000 0.00666 0.00656 2.34235 D25 0.18628 0.00159 0.00000 0.00476 0.00471 0.19100 D26 -1.83682 -0.00123 0.00000 -0.00630 -0.00645 -1.84326 D27 -1.84257 0.00511 0.00000 0.07430 0.07598 -1.76659 D28 2.28853 0.00057 0.00000 0.05598 0.05614 2.34467 D29 0.26239 -0.00179 0.00000 0.03757 0.03790 0.30030 D30 2.28335 0.00575 0.00000 0.04843 0.04956 2.33290 D31 0.13127 0.00122 0.00000 0.03011 0.02971 0.16098 D32 -1.89487 -0.00114 0.00000 0.01170 0.01148 -1.88339 D33 0.23528 0.01852 0.00000 0.15285 0.15392 0.38920 D34 -1.91680 0.01398 0.00000 0.13454 0.13408 -1.78272 D35 2.34025 0.01162 0.00000 0.11612 0.11585 2.45609 D36 -1.20450 -0.00493 0.00000 -0.02276 -0.02165 -1.22615 D37 0.89791 -0.00495 0.00000 -0.02290 -0.02178 0.87613 D38 2.96394 -0.00506 0.00000 -0.02373 -0.02262 2.94132 D39 0.98730 0.00665 0.00000 0.03662 0.03610 1.02341 D40 3.08971 0.00663 0.00000 0.03649 0.03597 3.12568 D41 -1.12744 0.00652 0.00000 0.03565 0.03513 -1.09231 D42 2.89170 -0.00147 0.00000 -0.01128 -0.01187 2.87982 D43 -1.28908 -0.00148 0.00000 -0.01141 -0.01200 -1.30109 D44 0.77695 -0.00160 0.00000 -0.01225 -0.01284 0.76411 D45 -1.10382 -0.01040 0.00000 -0.11001 -0.11037 -1.21419 D46 3.09804 0.00034 0.00000 -0.02429 -0.02466 3.07338 D47 1.05163 -0.00122 0.00000 -0.03967 -0.03961 1.01201 D48 3.00944 -0.00937 0.00000 -0.13944 -0.13961 2.86983 D49 0.92811 0.00137 0.00000 -0.05372 -0.05389 0.87422 D50 -1.11830 -0.00019 0.00000 -0.06911 -0.06885 -1.18716 D51 1.07564 -0.02275 0.00000 -0.20320 -0.20431 0.87132 D52 -1.00569 -0.01201 0.00000 -0.11748 -0.11860 -1.12429 D53 -3.05210 -0.01357 0.00000 -0.13287 -0.13356 3.09752 D54 2.99850 0.00430 0.00000 -0.02510 -0.02223 2.97626 D55 -1.28700 -0.00528 0.00000 -0.06855 -0.06552 -1.35251 D56 -1.14888 0.00439 0.00000 0.00513 0.00547 -1.14341 D57 0.84881 -0.00520 0.00000 -0.03832 -0.03781 0.81100 D58 0.84719 -0.00011 0.00000 -0.00183 -0.00529 0.84189 D59 2.84488 -0.00969 0.00000 -0.04528 -0.04858 2.79630 D60 -1.83801 0.00265 0.00000 0.01434 0.01445 -1.82356 D61 2.28907 0.00036 0.00000 0.00776 0.00766 2.29674 D62 0.25646 -0.00241 0.00000 -0.01375 -0.01358 0.24289 D63 2.30272 0.00483 0.00000 0.02604 0.02634 2.32906 D64 0.14663 0.00254 0.00000 0.01946 0.01955 0.16618 D65 -1.88598 -0.00022 0.00000 -0.00205 -0.00169 -1.88767 D66 0.92231 0.00025 0.00000 0.00694 0.00709 0.92940 D67 3.00290 0.00066 0.00000 0.00962 0.00976 3.01266 D68 -1.17447 0.00058 0.00000 0.00908 0.00922 -1.16525 D69 3.10972 -0.00048 0.00000 -0.00657 -0.00671 3.10301 D70 -1.09288 -0.00007 0.00000 -0.00389 -0.00404 -1.09692 D71 1.01294 -0.00015 0.00000 -0.00443 -0.00458 1.00836 D72 -1.08596 -0.00250 0.00000 -0.00493 -0.00519 -1.09116 D73 3.11213 -0.00193 0.00000 -0.00839 -0.00855 3.10357 D74 1.06466 -0.00107 0.00000 -0.00572 -0.00607 1.05859 D75 3.04684 -0.00024 0.00000 0.00690 0.00683 3.05367 D76 0.96174 0.00032 0.00000 0.00344 0.00348 0.96522 D77 -1.08572 0.00118 0.00000 0.00611 0.00596 -1.07976 D78 -0.84821 0.01056 0.00000 0.10031 0.09977 -0.74844 D79 1.28744 0.00758 0.00000 0.08789 0.08763 1.37507 D80 -2.96717 0.00899 0.00000 0.10049 0.09965 -2.86752 D81 1.22072 0.00418 0.00000 0.04911 0.04902 1.26974 D82 -2.92682 0.00120 0.00000 0.03669 0.03688 -2.88995 D83 -0.89825 0.00260 0.00000 0.04929 0.04890 -0.84935 D84 -3.00055 0.00312 0.00000 0.04371 0.04321 -2.95733 D85 -0.86490 0.00013 0.00000 0.03129 0.03107 -0.83383 D86 1.16367 0.00154 0.00000 0.04389 0.04310 1.20677 D87 -0.92811 -0.00296 0.00000 0.00257 0.00081 -0.92729 D88 1.21925 -0.00029 0.00000 0.00911 0.00785 1.22711 D89 -3.04465 0.00313 0.00000 0.03591 0.03469 -3.00996 D90 1.12440 -0.00631 0.00000 -0.05368 -0.05302 1.07138 D91 -3.01142 -0.00364 0.00000 -0.04714 -0.04598 -3.05741 D92 -0.99214 -0.00023 0.00000 -0.02034 -0.01914 -1.01128 D93 -3.09085 -0.00613 0.00000 -0.04546 -0.04654 -3.13739 D94 -0.94349 -0.00346 0.00000 -0.03892 -0.03950 -0.98299 D95 1.07579 -0.00005 0.00000 -0.01212 -0.01266 1.06313 D96 -0.92869 -0.00100 0.00000 -0.01173 -0.01215 -0.94085 D97 1.20617 -0.00121 0.00000 -0.00946 -0.00974 1.19643 D98 -3.04849 0.00045 0.00000 -0.00341 -0.00367 -3.05216 D99 1.12818 -0.00073 0.00000 -0.00708 -0.00739 1.12080 D100 -3.02014 -0.00094 0.00000 -0.00482 -0.00497 -3.02511 D101 -0.99161 0.00073 0.00000 0.00124 0.00110 -0.99052 D102 -3.10107 -0.00008 0.00000 -0.00129 -0.00144 -3.10251 D103 -0.96621 -0.00029 0.00000 0.00097 0.00098 -0.96523 D104 1.06232 0.00137 0.00000 0.00703 0.00705 1.06936 Item Value Threshold Converged? Maximum Force 0.022753 0.000450 NO RMS Force 0.005906 0.000300 NO Maximum Displacement 1.412870 0.001800 NO RMS Displacement 0.275157 0.001200 NO Predicted change in Energy=-3.473510D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.745045 -1.870179 -0.790493 2 16 0 -2.551656 -1.456960 0.044950 3 16 0 -2.105372 1.424956 -1.385560 4 16 0 -1.156584 1.579082 0.396770 5 7 0 1.647382 1.572698 -0.380954 6 7 0 1.630277 -0.250621 1.699974 7 7 0 1.839395 -1.243731 -0.861443 8 6 0 1.004325 2.682481 -1.110957 9 6 0 2.096269 2.033316 0.948436 10 6 0 2.575488 0.879234 1.842706 11 6 0 0.704113 -0.308107 2.845620 12 6 0 2.236129 -1.575729 1.503768 13 6 0 2.878429 -1.645257 0.131564 14 6 0 1.335271 -2.435083 -1.565718 15 6 0 2.330004 -0.271117 -1.854128 16 6 0 2.754687 1.038935 -1.207428 17 1 0 1.726624 3.504671 -1.293990 18 1 0 0.640763 2.304917 -2.080988 19 1 0 0.152282 3.062051 -0.532820 20 1 0 1.200460 2.490217 1.402688 21 1 0 2.882999 2.815964 0.889310 22 1 0 3.592517 0.530355 1.608335 23 1 0 2.615507 1.260369 2.879311 24 1 0 1.225960 -0.623377 3.772776 25 1 0 0.263359 0.688960 3.001813 26 1 0 -0.108877 -1.018579 2.616360 27 1 0 1.400814 -2.301772 1.488975 28 1 0 2.920700 -1.851698 2.334738 29 1 0 3.780987 -1.022098 0.054402 30 1 0 3.208682 -2.682857 -0.056696 31 1 0 1.003390 -3.182946 -0.829366 32 1 0 0.479707 -2.156158 -2.200266 33 1 0 2.128683 -2.882880 -2.198638 34 1 0 1.494510 -0.080597 -2.553567 35 1 0 3.174381 -0.692371 -2.441750 36 1 0 3.658994 0.912471 -0.594465 37 1 0 3.024817 1.760680 -1.999522 38 16 0 -3.506702 -0.115152 -1.161240 39 28 0 0.463450 -0.151140 -0.238092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.032869 0.000000 3 S 3.614209 3.248225 0.000000 4 S 3.671016 3.359695 2.025007 0.000000 5 N 4.212461 5.195396 3.887701 2.909832 0.000000 6 N 3.803623 4.656493 5.126710 3.579490 2.766776 7 N 2.660226 4.488690 4.791427 4.304331 2.863566 8 C 4.887709 5.578180 3.365559 2.856616 1.475820 9 C 5.131687 5.882306 4.844731 3.330423 1.476803 10 C 5.051628 5.914164 5.712264 4.063113 2.507377 11 C 4.214433 4.445633 5.366526 3.608399 3.852008 12 C 3.773293 5.006510 6.016724 4.763275 3.716369 13 C 3.745710 5.434039 6.046995 5.171850 3.483301 14 C 2.290809 4.319627 5.174011 5.116075 4.190870 15 C 3.625499 5.370598 4.771664 4.543795 2.456800 16 C 4.570000 5.996267 4.878619 4.261837 1.481245 17 H 5.937311 6.686869 4.360939 3.857390 2.138325 18 H 4.584459 5.372417 2.966346 3.145883 2.107021 19 H 5.019809 5.297788 2.916204 2.185513 2.115788 20 H 5.254340 5.612668 4.453946 2.719871 2.054984 21 H 6.159901 6.964646 5.656304 4.253317 2.164725 22 H 5.507393 6.644129 6.498435 5.012153 2.971078 23 H 5.878869 6.489765 6.364190 4.526948 3.415281 24 H 5.124724 5.372330 6.473165 4.682388 4.717395 25 H 4.684833 4.612193 5.040002 3.097548 3.760269 26 H 3.568834 3.573723 5.096295 3.573809 4.333942 27 H 3.160215 4.291962 5.868968 4.774329 4.309170 28 H 4.817167 5.945219 7.059637 5.670116 4.552231 29 H 4.681672 6.347563 6.535348 5.591329 3.387443 30 H 4.102543 5.890216 6.846837 6.117622 4.544508 31 H 2.186754 4.047444 5.586279 5.370829 4.819953 32 H 1.889249 3.836539 4.491187 4.834673 4.310189 33 H 3.356598 5.382612 6.094733 6.118679 4.836094 34 H 3.365507 5.001812 4.073092 4.299688 2.734410 35 H 4.413137 6.289338 5.785707 5.654552 3.421863 36 H 5.213168 6.677966 5.840924 4.961523 2.127927 37 H 5.371848 6.755007 5.177692 4.822791 2.133642 38 S 3.293072 2.041435 2.094273 3.289510 5.479257 39 Ni 2.172717 3.297900 3.224842 2.453819 2.096121 6 7 8 9 10 6 N 0.000000 7 N 2.755150 0.000000 8 C 4.110503 4.021783 0.000000 9 C 2.449148 3.752424 2.419680 0.000000 10 C 1.479989 3.515854 3.800576 1.536645 0.000000 11 C 1.474310 3.988305 4.968727 3.319589 2.432624 12 C 1.470192 2.421124 5.146502 3.654198 2.501377 13 C 2.441885 1.492273 4.877032 3.848500 3.064773 14 C 3.940006 1.472910 5.148378 5.183308 4.913267 15 C 3.622385 1.473804 3.321667 3.635850 3.879452 16 C 3.373461 2.483552 2.402982 2.463749 3.059564 17 H 4.803678 4.769396 1.109601 2.707396 4.177601 18 H 4.669645 3.939151 1.102585 3.371894 4.601207 19 H 4.259535 4.636174 1.097403 2.651698 4.034817 20 H 2.790218 4.413263 2.528605 1.103438 2.163235 21 H 3.410342 4.542617 2.747417 1.111295 2.180471 22 H 2.113931 3.510074 4.327231 2.221062 1.100451 23 H 2.155135 4.567943 4.532168 2.143673 1.105177 24 H 2.144511 4.715625 5.901581 3.973960 2.793606 25 H 2.108569 4.598253 4.630122 3.063203 2.593391 26 H 2.110493 3.992689 5.369353 4.118095 3.377285 27 H 2.074703 2.614625 5.635568 4.423667 3.409367 28 H 2.152106 3.428471 6.008667 4.206525 2.796293 29 H 2.815783 2.158164 4.774077 3.601822 2.875121 30 H 3.390136 2.143279 5.895550 4.948741 4.086215 31 H 3.922891 2.111987 5.872182 5.618216 5.110065 32 H 4.490740 2.115117 4.987409 5.484459 5.472798 33 H 4.730367 2.135086 5.781045 5.837304 5.539458 34 H 4.259102 2.082093 3.155314 4.134581 4.627850 35 H 4.442215 2.140924 4.227267 4.481636 4.602736 36 H 3.276114 2.833977 3.232177 2.465552 2.667375 37 H 4.435802 3.424462 2.391998 3.102739 3.967563 38 S 5.881620 5.472141 5.308356 6.360812 6.856058 39 Ni 2.264394 1.864281 3.013942 2.974188 3.138805 11 12 13 14 15 11 C 0.000000 12 C 2.398856 0.000000 13 C 3.725818 1.516683 0.000000 14 C 4.937843 3.312368 2.426094 0.000000 15 C 4.973180 3.603650 2.476289 2.399046 0.000000 16 C 4.737782 3.802099 3.002182 3.769869 1.521451 17 H 5.720068 5.822157 5.466317 5.958831 3.864504 18 H 5.577040 5.518613 5.050387 4.818241 3.088842 19 H 4.803784 5.477145 5.480150 5.717065 4.195037 20 H 3.187324 4.196993 4.640418 5.752234 4.416750 21 H 4.281882 4.481403 4.525118 5.999677 4.166812 22 H 3.252194 2.507252 2.724713 4.895263 3.771598 23 H 2.472787 3.174823 4.007730 5.920613 4.983212 24 H 1.109656 2.660040 4.127143 5.638594 5.745001 25 H 1.101273 3.356305 4.530507 5.636576 5.364040 26 H 1.103760 2.654681 3.935852 4.645624 5.147048 27 H 2.510095 1.106846 2.111142 3.058303 4.020359 28 H 2.748987 1.111443 2.213228 4.250586 4.515944 29 H 4.215191 2.189465 1.099496 3.256200 2.512331 30 H 4.509517 2.146308 1.105044 2.418307 3.133581 31 H 4.675446 3.089710 2.608380 1.100753 3.359879 32 H 5.378347 4.140264 3.384128 1.101108 2.663980 33 H 5.839812 3.927850 2.742932 1.109330 2.642068 34 H 5.461475 4.387184 3.401959 2.558282 1.106147 35 H 5.848604 4.150633 2.759987 2.680821 1.111633 36 H 4.696309 3.552220 2.770987 4.189169 2.180331 37 H 5.756818 4.901704 4.020369 4.543917 2.152232 38 S 5.815765 6.497359 6.691971 5.384273 5.879758 39 Ni 3.097069 2.864598 2.863766 2.781916 2.471839 16 17 18 19 20 16 C 0.000000 17 H 2.672875 0.000000 18 H 2.614286 1.799408 0.000000 19 H 3.364612 1.803842 1.791282 0.000000 20 H 3.366682 2.928828 3.533213 2.274173 0.000000 21 H 2.751474 2.564823 3.756522 3.088661 1.789023 22 H 2.981465 4.555393 5.047081 4.777996 3.099239 23 H 4.095100 4.821146 5.440153 4.577792 2.386483 24 H 5.468338 6.554660 6.571447 5.768303 3.913111 25 H 4.903765 5.340720 5.346832 4.258818 2.584548 26 H 5.201415 6.254574 5.802815 5.161113 3.936879 27 H 4.501542 6.447156 5.877405 5.866607 4.796952 28 H 4.574960 6.579071 6.478749 6.327081 4.762370 29 H 2.625521 5.150748 5.048754 5.494780 4.562165 30 H 3.921993 6.481735 5.964046 6.524741 5.737896 31 H 4.586311 6.742637 5.640451 6.309700 6.099646 32 H 4.045971 5.866952 4.465574 5.487922 5.923644 33 H 4.093289 6.463811 5.398239 6.482540 6.534625 34 H 2.157194 3.807171 2.577380 3.970042 4.727314 35 H 2.167283 4.585686 3.941206 5.183897 5.367023 36 H 1.099767 3.308004 3.641205 4.113579 3.538685 37 H 1.105124 2.285735 2.446741 3.477965 3.928808 38 S 6.367028 6.364624 4.889186 4.886481 5.959786 39 Ni 2.757836 4.009424 3.075698 3.241649 3.195639 21 22 23 24 25 21 H 0.000000 22 H 2.498884 0.000000 23 H 2.539987 1.761490 0.000000 24 H 4.784268 3.408297 2.505518 0.000000 25 H 3.981121 3.612509 2.423657 1.800892 0.000000 26 H 5.161177 4.137104 3.561603 1.809771 1.789644 27 H 5.361687 3.583120 4.012151 2.839600 3.539345 28 H 4.886487 2.579375 3.174061 2.539462 3.736495 29 H 4.029165 2.204618 3.814198 4.529177 4.897822 30 H 5.589099 3.639284 4.951871 4.778859 5.422043 31 H 6.517185 5.141456 6.008016 5.270734 5.497021 32 H 6.327977 5.604675 6.483548 6.211564 5.933222 33 H 6.525431 5.318462 6.571840 6.448104 6.578919 34 H 4.708648 4.700673 5.707099 6.355260 5.741968 35 H 4.846574 4.251246 5.695544 6.513174 6.325702 36 H 2.535162 2.236686 3.643765 5.229845 4.951112 37 H 3.078813 3.853910 4.921469 6.499157 5.812709 38 S 7.322873 7.647623 7.463213 6.855720 5.673709 39 Ni 3.991110 3.696591 4.042513 4.109926 3.353027 26 27 28 29 30 26 H 0.000000 27 H 2.279637 0.000000 28 H 3.154637 1.796645 0.000000 29 H 4.657755 3.059540 2.574541 0.000000 30 H 4.573974 2.408881 2.548080 1.760113 0.000000 31 H 4.218370 2.511796 3.931902 3.628410 2.389649 32 H 4.984014 3.805277 5.159205 4.155486 3.509930 33 H 5.627300 3.803416 4.716156 3.356905 2.407140 34 H 5.493524 4.613517 5.391320 3.593870 3.993057 35 H 6.039095 4.602858 4.921710 2.589877 3.106717 36 H 5.313681 4.446510 4.094623 2.044129 3.663108 37 H 6.233032 5.595580 5.643219 3.540374 4.853185 38 S 5.160587 5.990714 7.519903 7.443840 7.273892 39 Ni 3.037747 2.913182 3.943276 3.442407 3.738822 31 32 33 34 35 31 H 0.000000 32 H 1.791061 0.000000 33 H 1.797562 1.802013 0.000000 34 H 3.583104 2.337221 2.894986 0.000000 35 H 3.676404 3.076078 2.439450 1.791295 0.000000 36 H 4.886701 4.701377 4.395442 3.083708 2.494560 37 H 5.467620 4.675415 4.733430 2.457459 2.497078 38 S 5.464653 4.597471 6.363496 5.191521 6.827134 39 Ni 3.135759 2.805439 3.752219 2.535642 3.535277 36 37 38 39 36 H 0.000000 37 H 1.759496 0.000000 38 S 7.261160 6.847058 0.000000 39 Ni 3.386705 3.649424 4.076225 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.070299 -1.821573 -0.337559 2 16 0 -2.620843 -1.356317 0.892038 3 16 0 -2.473236 1.493652 -0.659367 4 16 0 -1.127828 1.653053 0.845665 5 7 0 1.412643 1.573328 -0.570941 6 7 0 1.854603 -0.218301 1.490558 7 7 0 1.435140 -1.253428 -1.028055 8 6 0 0.635451 2.686153 -1.150283 9 6 0 2.170929 2.043471 0.605883 10 6 0 2.826934 0.892399 1.384323 11 6 0 1.224252 -0.238442 2.823166 12 6 0 2.373088 -1.559205 1.182962 13 6 0 2.671873 -1.663108 -0.300365 14 6 0 0.757658 -2.443615 -1.570216 15 6 0 1.694882 -0.306614 -2.127226 16 6 0 2.283722 1.003135 -1.624596 17 1 0 1.308763 3.489415 -1.514473 18 1 0 0.046406 2.302449 -1.999689 19 1 0 -0.049032 3.092914 -0.395087 20 1 0 1.416063 2.526676 1.249519 21 1 0 2.935385 2.807610 0.347665 22 1 0 3.753429 0.517745 0.923637 23 1 0 3.117420 1.287795 2.374624 24 1 0 1.944508 -0.551454 3.607125 25 1 0 0.850828 0.770303 3.059367 26 1 0 0.367487 -0.934102 2.805965 27 1 0 1.544992 -2.266775 1.379708 28 1 0 3.229434 -1.837937 1.834333 29 1 0 3.541738 -1.061223 -0.600301 30 1 0 2.929638 -2.710405 -0.540880 31 1 0 0.595642 -3.173037 -0.761914 32 1 0 -0.218388 -2.155259 -1.990484 33 1 0 1.371016 -2.918092 -2.363484 34 1 0 0.721426 -0.108031 -2.613549 35 1 0 2.368929 -0.755015 -2.889017 36 1 0 3.304767 0.865793 -1.239769 37 1 0 2.372111 1.706991 -2.471989 38 16 0 -3.809417 -0.011682 -0.080948 39 28 0 0.265142 -0.121669 -0.119335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4074968 0.2442476 0.2140392 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3136.4079507478 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 55024 LenP2D= 114708. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 4.54D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997228 0.004973 -0.073912 0.007030 Ang= 8.53 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+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 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. Inv3: Mode=1 IEnd= 20062188. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1329. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2523 991. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1329. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1555 1069. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 3 and 4. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 1.15D-02 DF= -7.59D-05 DXR= 5.45D-02 DFR= 2.98D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= -2.65D-02 DF= -6.46D-05 DXR= 7.08D-02 DFR= 5.04D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 2 DX= 9.31D-03 DF= -9.59D-07 DXR= 4.45D-02 DFR= 1.98D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Accept linear search using points 4 and 5. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 2 DX= 1.50D-02 DF= -2.27D-08 DXR= 5.96D-03 DFR= 3.56D-05 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 3 and 4. Minimum is close to point 4 DX= -1.86D-01 DF= -1.53D-06 DXR= 9.71D-02 DFR= 1.03D-02 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 2 DX= 1.31D-02 DF= -1.01D-07 DXR= 6.13D-02 DFR= 3.77D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 2 DX= 1.28D-03 DF= -2.75D-10 DXR= 3.19D-03 DFR= 1.01D-05 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Accept linear search using points 4 and 5. Minimum is close to point 5 DX= -2.75D-01 DF= -1.24D-06 DXR= 9.39D-02 DFR= 1.05D-02 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=2.29D-04 Max=4.37D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.89D-04 Max=1.98D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.39D-04 Max=9.51D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.22D-04 Max=5.09D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.44D-04 Max=1.54D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.17D-05 Max=6.27D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.32D-05 Max=5.60D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.70D-05 Max=3.39D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.88D-05 Max=1.49D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.94D-06 Max=1.04D-03 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.09D-06 Max=3.14D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.64D-06 Max=2.02D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.73D-06 Max=9.81D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.82D-07 Max=2.78D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.86D-07 Max=2.06D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.14D-07 Max=1.02D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.77D-08 Max=3.34D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.60D-08 Max=1.35D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.80D-08 Max=7.84D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.17D-08 Max=5.40D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 0 RMS=6.95D-09 Max=3.45D-07 NDo= 1 Linear equations converged to 4.135D-08 4.135D-07 after 20 iterations. Minimum is close to point 2 DX= 2.55D-03 DF= -3.17D-09 DXR= 2.54D-03 DFR= 6.46D-06 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=6.63D-06 Max=1.44D-03 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.52D-05 Max=1.71D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.44D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.59D-06 Max=8.73D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.18D-06 Max=3.38D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.60D-06 Max=3.98D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.47D-06 Max=1.78D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.49D-07 Max=1.26D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.30D-07 Max=5.78D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.24D-07 Max=3.58D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.43D-07 Max=1.34D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.16D-08 Max=6.98D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.74D-08 Max=3.11D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.58D-08 Max=1.24D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.10D-08 Max=4.08D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.38D-09 Max=2.33D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.85D-09 Max=1.83D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.84D-09 Max=9.22D-08 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=8.87D-10 Max=4.88D-08 NDo= 1 Linear equations converged to 8.674D-09 8.674D-08 after 18 iterations. Minimum is close to point 2 DX= 7.77D-04 DF= -4.55D-13 DXR= 7.76D-04 DFR= 1.80D-06 which will be used. Error on total polarization charges = 0.02157 SCF Done: E(RMN15L) = -4018.60437668 a.u. after 33 cycles Convg = 0.3318D-06 128 Fock formations. S**2 = 0.0000 -V/T = 2.0028 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 55024 LenP2D= 114708. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.082212409 0.019728757 0.034543224 2 16 -0.007917004 -0.002212050 0.006779832 3 16 -0.002776170 0.003339984 0.003707511 4 16 -0.016843393 -0.035689137 0.006142831 5 7 0.009819935 0.000241657 -0.004360659 6 7 -0.003549776 -0.001954446 0.020037342 7 7 0.018472905 -0.008384016 -0.018740912 8 6 0.008468518 0.012835632 -0.006647967 9 6 -0.001079709 0.002057792 0.002877360 10 6 -0.003081246 -0.006187393 -0.004160157 11 6 0.000708926 0.002126137 -0.003810529 12 6 -0.002218606 0.003379401 0.004468573 13 6 0.006159087 -0.007593515 0.008439491 14 6 0.047498446 -0.018615356 -0.017598954 15 6 0.012353929 0.005255719 -0.017598171 16 6 0.006980509 0.001304687 -0.002381778 17 1 0.003609465 -0.002409928 -0.000738508 18 1 -0.000681039 -0.000216083 0.000259592 19 1 0.010007617 0.003821954 -0.006940799 20 1 0.000438567 0.001262104 0.002609047 21 1 -0.001792468 -0.000688794 -0.003446919 22 1 0.001828788 0.002248614 -0.003790113 23 1 -0.000124243 -0.002550378 0.001489409 24 1 -0.000471986 -0.000029626 0.001095020 25 1 -0.000816045 0.000537771 0.000295355 26 1 -0.000416158 0.000090963 0.000037091 27 1 -0.000756854 0.000238791 0.003500599 28 1 0.002219283 -0.000759333 -0.003314015 29 1 -0.002602367 0.003096178 -0.002233505 30 1 -0.001357072 0.001878675 -0.002851481 31 1 0.009080997 -0.001199456 -0.004421692 32 1 0.017918404 -0.004235826 -0.011730405 33 1 0.003605601 0.002356603 0.001326561 34 1 0.000500970 -0.000615146 -0.000271318 35 1 0.000470560 -0.001177581 0.000536974 36 1 -0.000025795 -0.000636841 0.001338184 37 1 0.000731230 -0.001488239 -0.000113825 38 16 -0.002067620 0.001651432 -0.002011583 39 28 -0.030083777 0.029190292 0.017679293 ------------------------------------------------------------------- Cartesian Forces: Max 0.082212409 RMS 0.012545097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.187961749 RMS 0.042940932 Search for a local minimum. Step number 2 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 4.69D-02 DEPred=-3.47D-02 R=-1.35D+00 Trust test=-1.35D+00 RLast= 5.87D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00418 0.00507 0.00538 0.00638 Eigenvalues --- 0.00649 0.00745 0.01299 0.01342 0.01403 Eigenvalues --- 0.01681 0.02008 0.02320 0.03114 0.03184 Eigenvalues --- 0.03231 0.03813 0.04111 0.04546 0.04605 Eigenvalues --- 0.04872 0.04971 0.05065 0.05372 0.05398 Eigenvalues --- 0.05739 0.05770 0.06068 0.06090 0.06159 Eigenvalues --- 0.06250 0.06726 0.07284 0.07297 0.07352 Eigenvalues --- 0.07474 0.07511 0.07527 0.07690 0.07710 Eigenvalues --- 0.07947 0.08600 0.08867 0.08953 0.09158 Eigenvalues --- 0.09327 0.09342 0.09752 0.12384 0.12569 Eigenvalues --- 0.12882 0.13274 0.14579 0.14810 0.15177 Eigenvalues --- 0.15792 0.15990 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16451 0.17207 0.17433 0.19117 0.19889 Eigenvalues --- 0.20303 0.22402 0.24642 0.25264 0.28048 Eigenvalues --- 0.28364 0.28965 0.29692 0.29851 0.30553 Eigenvalues --- 0.31949 0.32368 0.32411 0.32601 0.32668 Eigenvalues --- 0.32671 0.32758 0.32818 0.32877 0.32939 Eigenvalues --- 0.33006 0.33114 0.33233 0.33255 0.33258 Eigenvalues --- 0.33303 0.33450 0.33531 0.33557 0.33638 Eigenvalues --- 0.33701 0.33713 0.33756 0.33836 0.33951 Eigenvalues --- 0.34201 0.34597 0.34679 0.34965 0.35551 Eigenvalues --- 1.68157 RFO step: Lambda=-1.17404563D-01 EMin= 2.32298793D-03 Quartic linear search produced a step of -0.57168. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.304 Iteration 1 RMS(Cart)= 0.16000507 RMS(Int)= 0.00323226 Iteration 2 RMS(Cart)= 0.00742155 RMS(Int)= 0.00025905 Iteration 3 RMS(Cart)= 0.00002681 RMS(Int)= 0.00025891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84157 0.00721 0.00727 -0.00458 0.00268 3.84425 R2 4.10584 0.03244 -0.01374 0.02710 0.01342 4.11926 R3 3.85775 -0.00345 0.00010 -0.00127 -0.00105 3.85671 R4 3.82671 -0.00230 0.00940 -0.00938 -0.00014 3.82657 R5 3.95760 -0.00553 0.00399 -0.00643 -0.00246 3.95515 R6 4.63705 0.00036 0.08268 -0.09300 -0.01033 4.62672 R7 2.78889 0.00818 0.00410 -0.00209 0.00202 2.79091 R8 2.79075 0.04151 0.00773 0.00037 0.00828 2.79903 R9 2.79915 0.04034 0.00912 -0.00028 0.00883 2.80798 R10 2.79677 0.01564 0.01103 -0.00680 0.00387 2.80065 R11 2.78604 -0.00134 0.00489 -0.00479 0.00010 2.78615 R12 2.77826 0.05519 0.01382 -0.00129 0.01232 2.79058 R13 4.27908 0.01661 0.01897 -0.01282 0.00615 4.28524 R14 2.81999 -0.05652 -0.01039 -0.00107 -0.01152 2.80847 R15 2.78340 0.00632 -0.00150 0.00267 0.00117 2.78456 R16 2.78509 -0.00108 -0.00108 0.00167 0.00084 2.78593 R17 2.09684 0.00069 -0.00179 0.00181 0.00002 2.09686 R18 2.08358 0.00006 -0.00052 0.00050 -0.00003 2.08356 R19 2.07379 -0.01010 0.00015 -0.00227 -0.00212 2.07167 R20 2.90384 0.02086 0.00185 0.00213 0.00380 2.90764 R21 2.08520 0.00124 0.00046 -0.00016 0.00030 2.08550 R22 2.10004 -0.00157 -0.00209 0.00160 -0.00049 2.09955 R23 2.07955 0.00179 -0.00080 0.00112 0.00032 2.07987 R24 2.08848 0.00051 -0.00140 0.00141 0.00001 2.08849 R25 2.09695 0.00070 -0.00246 0.00244 -0.00003 2.09692 R26 2.08111 0.00085 -0.00015 0.00032 0.00017 2.08127 R27 2.08580 0.00024 -0.00033 0.00036 0.00003 2.08583 R28 2.86611 0.06701 0.01795 0.00010 0.01809 2.88420 R29 2.09164 0.00037 -0.00071 0.00073 0.00003 2.09166 R30 2.10032 -0.00092 -0.00225 0.00189 -0.00036 2.09996 R31 2.07775 -0.00022 0.00036 -0.00038 -0.00002 2.07773 R32 2.08823 -0.00168 0.00017 -0.00051 -0.00035 2.08788 R33 2.08012 -0.00489 -0.00039 -0.00068 -0.00107 2.07906 R34 2.08079 -0.00823 0.00024 -0.00198 -0.00173 2.07906 R35 2.09633 0.00087 0.00073 -0.00048 0.00024 2.09657 R36 2.87513 0.02926 0.00550 0.00107 0.00690 2.88203 R37 2.09032 -0.00031 0.00072 -0.00074 -0.00001 2.09030 R38 2.10068 0.00052 0.00017 -0.00005 0.00013 2.10081 R39 2.07826 0.00080 -0.00047 0.00060 0.00013 2.07839 R40 2.08838 -0.00071 -0.00112 0.00088 -0.00023 2.08815 A1 1.80184 0.03595 -0.03449 0.04977 0.01557 1.81741 A2 1.88236 0.00798 -0.00286 0.00262 0.00001 1.88236 A3 1.84960 -0.00594 -0.00158 -0.00362 -0.00550 1.84410 A4 1.59875 0.03090 -0.04332 0.05401 0.01041 1.60916 A5 1.92108 0.03200 0.00038 0.00746 0.00762 1.92871 A6 1.89728 -0.00126 0.00249 -0.00631 -0.00368 1.89360 A7 1.96864 -0.06034 -0.01210 -0.01027 -0.02232 1.94632 A8 1.93482 0.04153 0.00067 0.00792 0.00872 1.94354 A9 2.02391 -0.10800 -0.02864 -0.00635 -0.03431 1.98960 A10 1.95854 0.06473 0.03283 -0.00677 0.02609 1.98463 A11 1.90439 0.04026 0.00485 0.00837 0.01316 1.91755 A12 1.92100 -0.14229 -0.05245 -0.00193 -0.05464 1.86637 A13 1.70896 0.09958 0.04342 -0.00238 0.04109 1.75005 A14 1.91649 -0.02155 0.00206 -0.01416 -0.01202 1.90447 A15 1.97577 0.00416 0.00419 -0.00401 0.00010 1.97587 A16 1.90250 -0.00091 0.00179 -0.00737 -0.00567 1.89683 A17 1.93387 -0.00796 -0.00228 -0.00067 -0.00295 1.93092 A18 1.89795 -0.00005 0.00012 -0.00010 0.00001 1.89796 A19 1.91539 0.01022 -0.00066 0.00440 0.00374 1.91913 A20 1.89997 0.00090 0.00100 -0.00107 -0.00007 1.89989 A21 1.91349 -0.00209 0.00113 -0.00195 -0.00081 1.91268 A22 1.90278 -0.00098 0.00073 -0.00063 0.00010 1.90287 A23 1.96537 -0.02240 -0.00569 -0.00046 -0.00647 1.95890 A24 1.82654 0.04948 0.02168 -0.00009 0.02161 1.84815 A25 1.96812 -0.03438 -0.01965 0.00238 -0.01688 1.95124 A26 1.90137 0.01236 0.00873 -0.00273 0.00630 1.90767 A27 1.91677 0.00366 -0.00356 0.00161 -0.00174 1.91504 A28 1.88075 -0.00446 0.00021 -0.00108 -0.00105 1.87970 A29 1.89448 0.08776 0.03015 -0.00315 0.02628 1.92076 A30 1.90464 0.01695 0.00287 0.00645 0.00934 1.91398 A31 1.95720 -0.06929 -0.02141 -0.00315 -0.02397 1.93323 A32 1.98491 -0.08818 -0.02657 -0.00493 -0.03138 1.95353 A33 1.87354 0.03360 0.01269 0.00281 0.01573 1.88927 A34 1.85004 0.01262 0.00028 0.00182 0.00206 1.85210 A35 1.94434 0.00138 -0.00365 0.00423 0.00057 1.94492 A36 1.90321 0.00037 0.00030 -0.00021 0.00009 1.90330 A37 1.90329 -0.00006 0.00051 -0.00055 -0.00004 1.90325 A38 1.90386 -0.00070 0.00175 -0.00200 -0.00025 1.90362 A39 1.91459 -0.00052 0.00116 -0.00128 -0.00013 1.91446 A40 1.89383 -0.00050 0.00001 -0.00028 -0.00027 1.89356 A41 1.91408 0.02978 0.02777 -0.01047 0.01693 1.93100 A42 1.85669 -0.01301 -0.00122 -0.00030 -0.00063 1.85605 A43 1.95825 0.00277 -0.01459 0.00802 -0.00642 1.95183 A44 1.85192 0.07639 0.02951 0.00232 0.03255 1.88447 A45 1.98691 -0.08886 -0.03846 -0.00097 -0.03967 1.94724 A46 1.88804 0.00144 0.00001 0.00140 0.00113 1.88917 A47 1.87009 0.17253 0.03652 0.02119 0.05765 1.92774 A48 1.95235 -0.06246 -0.01558 -0.00605 -0.02162 1.93073 A49 1.92556 -0.04631 0.00105 -0.01487 -0.01405 1.91151 A50 1.96617 -0.09280 -0.01482 -0.01753 -0.03210 1.93406 A51 1.90048 0.00002 -0.00586 0.01030 0.00462 1.90510 A52 1.84927 0.02449 -0.00261 0.00644 0.00378 1.85306 A53 1.91014 0.00561 -0.00012 0.00261 0.00247 1.91261 A54 1.91410 0.01182 0.00006 0.00447 0.00451 1.91861 A55 1.93319 -0.01406 0.00231 -0.00820 -0.00588 1.92731 A56 1.90005 0.00641 -0.00122 0.00542 0.00418 1.90423 A57 1.89975 -0.00216 -0.00012 -0.00148 -0.00160 1.89815 A58 1.90624 -0.00742 -0.00097 -0.00265 -0.00361 1.90262 A59 1.95504 -0.01735 -0.00043 0.00076 0.00087 1.95592 A60 1.86307 -0.00847 -0.00174 -0.00038 -0.00238 1.86069 A61 1.93780 0.01871 0.00683 -0.00569 0.00098 1.93878 A62 1.90847 0.03644 -0.00046 0.01341 0.01290 1.92137 A63 1.91661 -0.02527 -0.00324 -0.00871 -0.01219 1.90442 A64 1.88047 -0.00216 -0.00102 0.00135 0.00046 1.88092 A65 1.91641 0.13361 0.01534 0.02457 0.04021 1.95663 A66 1.92319 -0.05693 -0.00649 -0.01050 -0.01707 1.90612 A67 1.92549 -0.02520 -0.00391 -0.00147 -0.00546 1.92003 A68 1.94702 -0.04272 -0.00554 -0.00748 -0.01299 1.93403 A69 1.90278 -0.03315 0.00005 -0.00828 -0.00848 1.89430 A70 1.84792 0.01850 -0.00024 0.00210 0.00178 1.84970 A71 1.80659 -0.01285 -0.00627 -0.00119 -0.00709 1.79950 A72 1.83014 -0.05979 0.02965 -0.05762 -0.02824 1.80190 A73 2.05947 -0.00556 -0.00889 -0.00021 -0.00956 2.04991 A74 1.72110 -0.02904 -0.01140 -0.00818 -0.02027 1.70083 D1 1.37550 0.00210 0.01409 -0.01387 0.00074 1.37625 D2 -0.31319 0.02329 -0.00364 0.01958 0.01602 -0.29717 D3 1.57967 -0.05353 -0.00271 -0.02790 -0.03021 1.54946 D4 -0.91986 0.00347 -0.02244 0.02001 -0.00225 -0.92211 D5 1.51171 0.02962 0.00087 0.01684 0.01792 1.52963 D6 -0.63331 0.02553 -0.02985 0.04454 0.01499 -0.61831 D7 -0.96298 -0.02514 -0.00004 -0.02083 -0.02023 -0.98320 D8 -3.09405 0.01342 0.00433 0.00262 0.00674 -3.08731 D9 1.09477 -0.02392 -0.00735 -0.00249 -0.00982 1.08495 D10 -3.10083 -0.02767 -0.00743 -0.00428 -0.01169 -3.11252 D11 -1.02085 -0.02288 -0.00685 -0.00252 -0.00936 -1.03021 D12 -1.06944 0.03139 0.00585 0.00969 0.01552 -1.05392 D13 1.01815 0.02763 0.00577 0.00790 0.01365 1.03180 D14 3.09813 0.03242 0.00634 0.00965 0.01598 3.11411 D15 2.98578 0.03895 0.01563 0.00641 0.02225 3.00803 D16 0.92309 0.00543 -0.00545 0.00998 0.00471 0.92780 D17 -1.11630 -0.00168 -0.00832 0.01012 0.00172 -1.11458 D18 -1.17517 0.01883 0.01087 -0.00341 0.00774 -1.16743 D19 3.04532 -0.01469 -0.01020 0.00016 -0.00979 3.03553 D20 1.00594 -0.02179 -0.01308 0.00031 -0.01278 0.99316 D21 -1.80518 -0.01334 -0.00951 0.00058 -0.00887 -1.81406 D22 2.32665 -0.01160 -0.00845 0.00045 -0.00789 2.31876 D23 0.29239 0.01486 -0.00207 0.00505 0.00312 0.29551 D24 2.34235 -0.01294 -0.00375 0.00243 -0.00136 2.34099 D25 0.19100 -0.01120 -0.00269 0.00230 -0.00038 0.19062 D26 -1.84326 0.01526 0.00369 0.00690 0.01063 -1.83263 D27 -1.76659 -0.03870 -0.04344 0.02651 -0.01733 -1.78393 D28 2.34467 0.00256 -0.03209 0.03052 -0.00167 2.34299 D29 0.30030 0.01767 -0.02167 0.02606 0.00427 0.30456 D30 2.33290 -0.04261 -0.02833 0.01331 -0.01519 2.31772 D31 0.16098 -0.00135 -0.01699 0.01731 0.00048 0.16145 D32 -1.88339 0.01376 -0.00656 0.01285 0.00641 -1.87698 D33 0.38920 -0.14610 -0.08799 0.02496 -0.06327 0.32593 D34 -1.78272 -0.10484 -0.07665 0.02897 -0.04761 -1.83033 D35 2.45609 -0.08973 -0.06623 0.02451 -0.04167 2.41442 D36 -1.22615 0.02987 0.01238 -0.00223 0.00974 -1.21641 D37 0.87613 0.03011 0.01245 -0.00219 0.00986 0.88598 D38 2.94132 0.02968 0.01293 -0.00296 0.00956 2.95088 D39 1.02341 -0.04921 -0.02064 0.00186 -0.01852 1.00489 D40 3.12568 -0.04898 -0.02056 0.00190 -0.01840 3.10728 D41 -1.09231 -0.04940 -0.02008 0.00112 -0.01870 -1.11101 D42 2.87982 0.01938 0.00679 0.00222 0.00916 2.88898 D43 -1.30109 0.01962 0.00686 0.00226 0.00927 -1.29181 D44 0.76411 0.01919 0.00734 0.00149 0.00897 0.77309 D45 -1.21419 0.09412 0.06310 -0.01922 0.04394 -1.17024 D46 3.07338 -0.00263 0.01410 -0.01671 -0.00255 3.07083 D47 1.01201 0.00216 0.02265 -0.02263 -0.00001 1.01200 D48 2.86983 0.08775 0.07981 -0.03217 0.04781 2.91764 D49 0.87422 -0.00899 0.03081 -0.02966 0.00132 0.87553 D50 -1.18716 -0.00420 0.03936 -0.03558 0.00386 -1.18330 D51 0.87132 0.18796 0.11680 -0.03159 0.08547 0.95679 D52 -1.12429 0.09122 0.06780 -0.02907 0.03897 -1.08532 D53 3.09752 0.09601 0.07635 -0.03500 0.04151 3.13904 D54 2.97626 0.06240 0.01271 0.03300 0.04470 3.02097 D55 -1.35251 -0.02951 0.03745 -0.04106 -0.00446 -1.35698 D56 -1.14341 0.05745 -0.00313 0.03701 0.03376 -1.10965 D57 0.81100 -0.03446 0.02162 -0.03706 -0.01541 0.79559 D58 0.84189 0.10346 0.00303 0.04459 0.04852 0.89041 D59 2.79630 0.01155 0.02777 -0.02947 -0.00065 2.79565 D60 -1.82356 -0.08458 -0.00826 -0.04152 -0.04960 -1.87317 D61 2.29674 -0.04734 -0.00438 -0.03029 -0.03454 2.26220 D62 0.24289 -0.00864 0.00776 -0.02489 -0.01732 0.22557 D63 2.32906 -0.07053 -0.01506 -0.01887 -0.03373 2.29534 D64 0.16618 -0.03329 -0.01118 -0.00764 -0.01866 0.14752 D65 -1.88767 0.00541 0.00096 -0.00224 -0.00144 -1.88911 D66 0.92940 -0.00023 -0.00405 0.00846 0.00436 0.93376 D67 3.01266 0.01819 -0.00558 0.01938 0.01377 3.02643 D68 -1.16525 0.00765 -0.00527 0.01375 0.00844 -1.15681 D69 3.10301 -0.00997 0.00384 -0.01097 -0.00710 3.09591 D70 -1.09692 0.00844 0.00231 -0.00005 0.00231 -1.09461 D71 1.00836 -0.00209 0.00262 -0.00568 -0.00302 1.00533 D72 -1.09116 0.03917 0.00297 0.01833 0.02144 -1.06972 D73 3.10357 0.01000 0.00489 0.00173 0.00666 3.11023 D74 1.05859 0.00754 0.00347 0.00339 0.00699 1.06558 D75 3.05367 0.06466 -0.00391 0.04461 0.04081 3.09448 D76 0.96522 0.03549 -0.00199 0.02802 0.02603 0.99124 D77 -1.07976 0.03303 -0.00341 0.02967 0.02636 -1.05341 D78 -0.74844 -0.08347 -0.05704 0.01888 -0.03800 -0.78643 D79 1.37507 -0.05697 -0.05010 0.02157 -0.02847 1.34660 D80 -2.86752 -0.07008 -0.05697 0.02281 -0.03393 -2.90145 D81 1.26974 -0.02792 -0.02802 0.01680 -0.01119 1.25855 D82 -2.88995 -0.00142 -0.02108 0.01949 -0.00166 -2.89161 D83 -0.84935 -0.01453 -0.02795 0.02073 -0.00712 -0.85647 D84 -2.95733 -0.02393 -0.02470 0.01481 -0.00975 -2.96708 D85 -0.83383 0.00257 -0.01776 0.01750 -0.00022 -0.83405 D86 1.20677 -0.01054 -0.02464 0.01875 -0.00568 1.20109 D87 -0.92729 -0.00288 -0.00046 -0.01031 -0.00988 -0.93718 D88 1.22711 -0.02012 -0.00449 -0.01434 -0.01840 1.20870 D89 -3.00996 -0.04542 -0.01983 -0.01023 -0.02980 -3.03975 D90 1.07138 0.03632 0.03031 -0.01447 0.01595 1.08733 D91 -3.05741 0.01909 0.02629 -0.01850 0.00743 -3.04998 D92 -1.01128 -0.00621 0.01094 -0.01440 -0.00396 -1.01524 D93 -3.13739 0.03786 0.02661 -0.01176 0.01537 -3.12202 D94 -0.98299 0.02063 0.02258 -0.01578 0.00684 -0.97615 D95 1.06313 -0.00467 0.00724 -0.01168 -0.00455 1.05859 D96 -0.94085 0.02038 0.00695 -0.00073 0.00628 -0.93457 D97 1.19643 0.01220 0.00557 -0.00202 0.00357 1.20000 D98 -3.05216 -0.01044 0.00210 -0.00891 -0.00677 -3.05893 D99 1.12080 0.02275 0.00422 0.00793 0.01227 1.13307 D100 -3.02511 0.01457 0.00284 0.00663 0.00956 -3.01555 D101 -0.99052 -0.00808 -0.00063 -0.00026 -0.00078 -0.99130 D102 -3.10251 0.02690 0.00082 0.01241 0.01321 -3.08929 D103 -0.96523 0.01873 -0.00056 0.01112 0.01050 -0.95473 D104 1.06936 -0.00392 -0.00403 0.00423 0.00016 1.06953 Item Value Threshold Converged? Maximum Force 0.187962 0.000450 NO RMS Force 0.042941 0.000300 NO Maximum Displacement 0.802731 0.001800 NO RMS Displacement 0.164402 0.001200 NO Predicted change in Energy=-6.358541D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.052731 -1.836808 -0.604944 2 16 0 -2.775758 -1.400171 0.384425 3 16 0 -2.412299 1.467915 -1.073155 4 16 0 -1.304960 1.573397 0.618892 5 7 0 1.671236 1.582720 -0.444635 6 7 0 1.540931 -0.256538 1.681314 7 7 0 1.922068 -1.273553 -0.959726 8 6 0 1.096044 2.705882 -1.212007 9 6 0 2.078532 2.032229 0.906646 10 6 0 2.507990 0.859617 1.805538 11 6 0 0.626215 -0.305509 2.836584 12 6 0 2.170650 -1.577513 1.483453 13 6 0 2.866235 -1.644057 0.126549 14 6 0 1.555754 -2.484781 -1.714726 15 6 0 2.477051 -0.281685 -1.898667 16 6 0 2.822530 1.032357 -1.205933 17 1 0 1.850266 3.506551 -1.357998 18 1 0 0.776083 2.333446 -2.199215 19 1 0 0.225565 3.112739 -0.684210 20 1 0 1.190214 2.520256 1.343277 21 1 0 2.891640 2.788070 0.862352 22 1 0 3.519547 0.502296 1.559697 23 1 0 2.555776 1.222445 2.848368 24 1 0 1.155496 -0.619689 3.759870 25 1 0 0.191462 0.694170 2.993529 26 1 0 -0.192407 -1.012947 2.618167 27 1 0 1.347763 -2.317781 1.482080 28 1 0 2.866128 -1.832040 2.311949 29 1 0 3.751640 -0.992429 0.109039 30 1 0 3.236841 -2.671356 -0.040848 31 1 0 1.183017 -3.253089 -1.021051 32 1 0 0.768579 -2.247262 -2.445726 33 1 0 2.438626 -2.887704 -2.252393 34 1 0 1.704764 -0.111797 -2.672137 35 1 0 3.384524 -0.675328 -2.406027 36 1 0 3.677280 0.902751 -0.526045 37 1 0 3.150604 1.757761 -1.972211 38 16 0 -3.815406 -0.048152 -0.736453 39 28 0 0.249629 -0.141459 -0.179205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.034287 0.000000 3 S 3.604003 3.237678 0.000000 4 S 3.631927 3.325707 2.024932 0.000000 5 N 4.374799 5.418554 4.133216 3.160525 0.000000 6 N 3.801488 4.650120 5.117505 3.546336 2.814161 7 N 3.048370 4.887979 5.129839 4.583761 2.913165 8 C 5.061797 5.865076 3.722944 3.224831 1.476888 9 C 5.201843 5.968100 4.940206 3.426566 1.481185 10 C 5.075418 5.919814 5.732901 4.056624 2.507252 11 C 4.124058 4.334141 5.259625 3.489682 3.927324 12 C 3.849522 5.070134 6.067479 4.770279 3.735507 13 C 3.991307 5.653146 6.243923 5.290867 3.488031 14 C 2.907865 4.934046 5.637451 5.486188 4.262749 15 C 4.068352 5.835711 5.258167 4.907448 2.497910 16 C 4.859110 6.307714 5.254596 4.545205 1.485919 17 H 6.127477 6.965060 4.733565 4.195311 2.137150 18 H 4.824654 5.764605 3.490407 3.584710 2.107947 19 H 5.112567 5.524154 3.132899 2.531829 2.118565 20 H 5.273554 5.658451 4.463705 2.765351 2.075327 21 H 6.253041 7.063227 5.798342 4.375632 2.156495 22 H 5.573402 6.680681 6.561336 5.030730 2.932732 23 H 5.857109 6.432293 6.334065 4.472026 3.428714 24 H 5.040759 5.239994 6.359669 4.552935 4.774354 25 H 4.571967 4.471922 4.890417 2.941296 3.847106 26 H 3.436182 3.437040 4.970760 3.453122 4.426218 27 H 3.217045 4.364662 5.915977 4.787828 4.362427 28 H 4.885258 5.977686 7.085932 5.644592 4.548308 29 H 4.929983 6.545916 6.741293 5.693208 3.356491 30 H 4.406257 6.160204 7.078983 6.251491 4.550969 31 H 2.679098 4.591357 5.934382 5.672249 4.894452 32 H 2.621855 4.614070 5.079810 5.318729 4.414512 33 H 4.001005 6.029541 6.625216 6.493084 4.882783 34 H 3.853923 5.574724 4.690676 4.767513 2.798978 35 H 4.927694 6.801551 6.322436 6.016491 3.446911 36 H 5.466664 6.911881 6.140172 5.155906 2.119717 37 H 5.697225 7.116743 5.642535 5.157504 2.133696 38 S 3.293776 2.040881 2.092973 3.281573 5.731330 39 Ni 2.179818 3.324906 3.236525 2.448354 2.250380 6 7 8 9 10 6 N 0.000000 7 N 2.855639 0.000000 8 C 4.164752 4.072083 0.000000 9 C 2.475395 3.799476 2.430592 0.000000 10 C 1.482038 3.541243 3.808919 1.538656 0.000000 11 C 1.474365 4.126538 5.067573 3.361385 2.441650 12 C 1.476709 2.474532 5.173756 3.656697 2.481359 13 C 2.469601 1.486176 4.883367 3.839806 3.035741 14 C 4.061818 1.473527 5.235173 5.248644 4.948131 15 C 3.700434 1.474251 3.362178 3.658250 3.876165 16 C 3.411736 2.487703 2.404471 2.452808 3.032776 17 H 4.847055 4.797204 1.109611 2.711889 4.176939 18 H 4.727739 3.982468 1.102571 3.381343 4.605401 19 H 4.321795 4.711006 1.096282 2.670545 4.060156 20 H 2.819194 4.498046 2.563747 1.103597 2.169779 21 H 3.429978 4.555965 2.744793 1.111036 2.180761 22 H 2.122626 3.471753 4.290862 2.200840 1.100619 23 H 2.139935 4.597084 4.562680 2.157267 1.105181 24 H 2.144956 4.825947 5.981849 4.003194 2.799465 25 H 2.108749 4.742906 4.748872 3.115529 2.608639 26 H 2.110524 4.164161 5.491814 4.166482 3.385116 27 H 2.079839 2.717104 5.706019 4.448341 3.398030 28 H 2.153150 3.450655 6.012004 4.186617 2.762197 29 H 2.810840 2.137434 4.740766 3.547397 2.802650 30 H 3.416620 2.127632 5.905024 4.935903 4.050695 31 H 4.050950 2.113888 5.962664 5.696715 5.163285 32 H 4.646715 2.118216 5.114971 5.591817 5.545402 33 H 4.816943 2.131503 5.845779 5.857896 5.523951 34 H 4.358935 2.080684 3.231382 4.188584 4.651708 35 H 4.503396 2.142063 4.253869 4.473285 4.567454 36 H 3.283348 2.829337 3.222516 2.425762 2.608712 37 H 4.471766 3.423929 2.387061 3.084232 3.935861 38 S 5.880422 5.871122 5.650946 6.462683 6.875399 39 Ni 2.267649 2.165156 3.144908 3.041197 3.168841 11 12 13 14 15 11 C 0.000000 12 C 2.415417 0.000000 13 C 3.762139 1.526255 0.000000 14 C 5.131051 3.380766 2.411321 0.000000 15 C 5.084168 3.634802 2.471643 2.395047 0.000000 16 C 4.791203 3.803836 2.990085 3.772777 1.525104 17 H 5.798674 5.833027 5.455716 6.009164 3.877618 18 H 5.687338 5.549997 5.059491 4.904888 3.134092 19 H 4.923507 5.520922 5.500688 5.844962 4.250436 20 H 3.245459 4.215758 4.650911 5.876682 4.474039 21 H 4.312768 4.468099 4.492861 6.019043 4.149519 22 H 3.264102 2.480109 2.662247 4.847778 3.696174 23 H 2.461299 3.138644 3.965037 5.963673 4.980256 24 H 1.109642 2.670214 4.144512 5.797411 5.820636 25 H 1.101363 3.370172 4.565226 5.842490 5.487239 26 H 1.103774 2.681482 3.995216 4.898604 5.297409 27 H 2.530722 1.106861 2.144090 3.207914 4.104927 28 H 2.760933 1.111252 2.193470 4.284537 4.503806 29 H 4.204717 2.175056 1.099485 3.221047 2.482059 30 H 4.548869 2.157950 1.104859 2.379649 3.120785 31 H 4.886676 3.171043 2.595996 1.100189 3.357674 32 H 5.629695 4.225259 3.373517 1.100191 2.661135 33 H 5.987508 3.967992 2.718249 1.109457 2.630197 34 H 5.616653 4.431060 3.395509 2.563179 1.106140 35 H 5.935487 4.173186 2.760616 2.663910 1.111699 36 H 4.698528 3.529834 2.751346 4.170036 2.174288 37 H 5.809830 4.901630 4.007247 4.539714 2.149052 38 S 5.706209 6.565043 6.923584 5.978591 6.403148 39 Ni 3.043635 2.918391 3.032806 3.091107 2.817378 16 17 18 19 20 16 C 0.000000 17 H 2.662717 0.000000 18 H 2.620570 1.799358 0.000000 19 H 3.368147 1.802423 1.790421 0.000000 20 H 3.372947 2.950480 3.571506 2.322129 0.000000 21 H 2.713874 2.555510 3.749061 3.099228 1.788257 22 H 2.900949 4.508325 5.000912 4.764435 3.089465 23 H 4.067512 4.838223 5.466236 4.634889 2.411301 24 H 5.492492 6.610684 6.661506 5.877554 3.962371 25 H 4.967129 5.440304 5.476642 4.401864 2.656205 26 H 5.281747 6.356750 5.945039 5.301102 4.002563 27 H 4.541340 6.499338 5.959250 5.953376 4.842591 28 H 4.536757 6.557518 6.486152 6.356129 4.763349 29 H 2.586920 5.099828 5.024284 5.469447 4.519204 30 H 3.904685 6.467148 5.980127 6.552667 5.749549 31 H 4.592083 6.800845 5.723901 6.446234 6.238719 32 H 4.063459 5.954793 4.587342 5.668104 6.104387 33 H 4.075456 6.483257 5.479716 6.584994 6.613124 34 H 2.169849 3.852347 2.658066 4.066634 4.828665 35 H 2.161538 4.576071 3.987412 5.224282 5.392961 36 H 1.099838 3.287842 3.641886 4.101634 3.506592 37 H 1.105000 2.264156 2.453832 3.471420 3.926447 38 S 6.741670 6.717297 5.375264 5.130635 5.998185 39 Ni 3.008626 4.154463 3.237707 3.293237 3.207394 21 22 23 24 25 21 H 0.000000 22 H 2.470895 0.000000 23 H 2.551126 1.762993 0.000000 24 H 4.798190 3.418823 2.486983 0.000000 25 H 4.027070 3.628890 2.426958 1.800796 0.000000 26 H 5.200189 4.146676 3.549998 1.809691 1.789554 27 H 5.370040 3.560267 3.982367 2.847598 3.562775 28 H 4.842251 2.538102 3.116720 2.548045 3.741674 29 H 3.949590 2.095824 3.720173 4.495272 4.882599 30 H 5.544390 3.565632 4.896234 4.794454 5.459720 31 H 6.554556 5.120796 6.073491 5.458275 5.716721 32 H 6.387905 5.583126 6.577262 6.427140 6.210522 33 H 6.490091 5.214645 6.551704 6.552681 6.737898 34 H 4.723401 4.645316 5.742856 6.475366 5.919412 35 H 4.787521 4.139081 5.647746 6.556672 6.420777 36 H 2.469678 2.129686 3.570244 5.200605 4.958007 37 H 3.027102 3.766522 4.886550 6.518396 5.877612 38 S 7.455521 7.705637 7.420063 6.727068 5.524383 39 Ni 4.080098 3.759064 4.042864 4.070088 3.281448 26 27 28 29 30 26 H 0.000000 27 H 2.316335 0.000000 28 H 3.181088 1.797237 0.000000 29 H 4.674575 3.069271 2.518311 0.000000 30 H 4.645473 2.452129 2.525378 1.762464 0.000000 31 H 4.489313 2.677239 3.995139 3.603542 2.348916 32 H 5.300004 3.970905 5.216090 4.123116 3.472119 33 H 5.844605 3.932058 4.704297 3.300369 2.361120 34 H 5.691980 4.717131 5.398992 3.563728 3.977723 35 H 6.176645 4.686515 4.885285 2.561422 3.098388 36 H 5.341390 4.453206 4.023836 2.000142 3.633681 37 H 6.318553 5.638475 5.596573 3.500913 4.832668 38 S 5.030947 6.060645 7.557639 7.672465 7.556405 39 Ni 2.963136 2.949940 3.988732 3.615428 3.917009 31 32 33 34 35 31 H 0.000000 32 H 1.792525 0.000000 33 H 1.796180 1.799055 0.000000 34 H 3.586923 2.342629 2.901792 0.000000 35 H 3.661918 3.052166 2.411004 1.791641 0.000000 36 H 4.872103 4.697690 4.345353 3.086396 2.471916 37 H 5.466692 4.683851 4.708053 2.464873 2.482506 38 S 5.944481 5.363826 7.033779 5.850060 7.417535 39 Ni 3.355914 3.137010 4.078196 2.886694 3.882180 36 37 38 39 36 H 0.000000 37 H 1.760632 0.000000 38 S 7.555716 7.301624 0.000000 39 Ni 3.599925 3.903531 4.104113 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.151690 -1.826743 -0.368090 2 16 0 -2.772986 -1.365564 0.770786 3 16 0 -2.559321 1.464381 -0.787520 4 16 0 -1.294927 1.613597 0.787089 5 7 0 1.565354 1.596812 -0.557316 6 7 0 1.645019 -0.187432 1.617455 7 7 0 1.773683 -1.271622 -1.021229 8 6 0 0.915946 2.699728 -1.294231 9 6 0 2.099244 2.080946 0.736703 10 6 0 2.616362 0.931909 1.619746 11 6 0 0.845605 -0.207142 2.856125 12 6 0 2.256580 -1.512801 1.393715 13 6 0 2.818843 -1.613816 -0.021598 14 6 0 1.340008 -2.501933 -1.706461 15 6 0 2.233121 -0.303920 -2.034089 16 6 0 2.639786 1.027568 -1.411431 17 1 0 1.650386 3.496683 -1.532340 18 1 0 0.503729 2.302003 -2.236333 19 1 0 0.099018 3.119638 -0.695785 20 1 0 1.255573 2.579657 1.244082 21 1 0 2.902190 2.835715 0.595273 22 1 0 3.600650 0.568795 1.287045 23 1 0 2.763032 1.321351 2.643585 24 1 0 1.461988 -0.497366 3.731995 25 1 0 0.425093 0.796063 3.028604 26 1 0 0.011806 -0.920257 2.735442 27 1 0 1.439471 -2.253176 1.490247 28 1 0 3.029120 -1.745755 2.157780 29 1 0 3.696621 -0.962512 -0.140669 30 1 0 3.174580 -2.644924 -0.197612 31 1 0 1.037786 -3.252362 -0.960852 32 1 0 0.485606 -2.283519 -2.364271 33 1 0 2.168312 -2.918160 -2.316020 34 1 0 1.389651 -0.154197 -2.733866 35 1 0 3.088797 -0.710083 -2.616091 36 1 0 3.556236 0.915749 -0.813720 37 1 0 2.890700 1.733231 -2.223901 38 16 0 -3.919299 -0.043100 -0.279094 39 28 0 0.180710 -0.120545 -0.112735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3995185 0.2256290 0.2014326 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3059.9013025787 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54579 LenP2D= 113201. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 4.95D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 Lowest energy guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999515 0.009024 -0.029787 0.000614 Ang= 3.57 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998996 0.003714 0.044079 -0.007115 Ang= 5.14 deg. Inv3: Mode=1 IEnd= 21099312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1830 1008. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 4.02D-15 for 1056 233. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 7.01D-03 DF= -1.13D-07 DXR= 2.28D-02 DFR= 5.21D-04 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 2 DX= -8.95D-03 DF= -3.60D-07 DXR= 4.68D-02 DFR= 2.20D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -8.42D-02 DF= -7.69D-07 DXR= 5.21D-02 DFR= 5.67D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=1.46D-04 Max=3.85D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-04 Max=1.48D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.05D-04 Max=3.80D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.14D-04 Max=4.57D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.73D-04 Max=2.59D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.37D-04 Max=1.61D-02 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.89D-05 Max=7.02D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.26D-05 Max=4.06D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.79D-05 Max=1.22D-03 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.44D-05 Max=1.33D-03 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.07D-06 Max=5.27D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.03D-06 Max=2.71D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.29D-06 Max=1.05D-04 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.47D-06 Max=7.12D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.88D-07 Max=6.01D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.28D-07 Max=2.58D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.79D-07 Max=1.25D-05 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.66D-07 Max=9.25D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.98D-08 Max=4.10D-06 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=4.44D-08 Max=1.89D-06 NDo= 1 LinEq1: Iter= 20 NonCon= 1 RMS=2.33D-08 Max=1.11D-06 NDo= 1 LinEq1: Iter= 21 NonCon= 1 RMS=1.12D-08 Max=4.18D-07 NDo= 1 LinEq1: Iter= 22 NonCon= 0 RMS=4.90D-09 Max=2.66D-07 NDo= 1 Linear equations converged to 4.135D-08 4.135D-07 after 22 iterations. Minimum is close to point 2 DX= 7.44D-04 DF= -8.69D-11 DXR= 7.43D-04 DFR= 5.50D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.48D-06 Max=4.10D-04 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=5.63D-06 Max=1.39D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.55D-06 Max=2.81D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.07D-06 Max=4.68D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.47D-06 Max=1.32D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.13D-07 Max=7.51D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.09D-07 Max=4.79D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.64D-07 Max=2.18D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.61D-07 Max=1.20D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.79D-08 Max=1.02D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.20D-08 Max=6.33D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.22D-08 Max=3.11D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.10D-08 Max=2.19D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.19D-08 Max=1.08D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.88D-09 Max=4.67D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.14D-09 Max=2.74D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.63D-09 Max=2.12D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.35D-09 Max=8.25D-08 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.21D-10 Max=3.33D-08 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=3.32D-10 Max=2.13D-08 NDo= 1 Linear equations converged to 2.348D-09 2.348D-08 after 19 iterations. Error on total polarization charges = 0.02174 SCF Done: E(RMN15L) = -4018.67234597 a.u. after 22 cycles Convg = 0.1454D-07 97 Fock formations. S**2 = 0.0000 -V/T = 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54579 LenP2D= 113201. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.014764980 0.006716650 0.010941595 2 16 0.001278197 -0.005976401 -0.002237689 3 16 -0.000915392 0.005242488 0.005390407 4 16 0.002442271 -0.025011612 -0.011348237 5 7 -0.000212007 -0.005629446 0.000002348 6 7 0.002679238 -0.001801328 0.010116522 7 7 -0.014709925 0.004935158 0.001854180 8 6 0.000791790 0.002471705 -0.000980035 9 6 -0.002748986 0.000460079 0.000868877 10 6 -0.003580644 -0.003206446 -0.001219746 11 6 0.002543329 0.000865978 -0.002963135 12 6 -0.004814207 0.003632870 0.000005179 13 6 0.005251418 -0.003248168 0.006934611 14 6 0.003249760 -0.004745563 -0.005154458 15 6 0.002935022 0.006793121 -0.004707249 16 6 0.003189124 -0.000119728 -0.000936218 17 1 0.000762618 -0.000941528 -0.000074074 18 1 -0.000576977 -0.000471405 -0.000007684 19 1 0.002282724 0.000663247 -0.001415929 20 1 0.000011714 0.000701724 0.000880516 21 1 -0.000677235 -0.000303667 -0.001768648 22 1 0.000583032 0.000741668 -0.001077892 23 1 0.000730245 -0.000156354 0.000643011 24 1 -0.000172722 0.000053138 0.001070268 25 1 -0.000256059 0.000323261 0.000465190 26 1 -0.000193195 0.000047480 -0.000015988 27 1 -0.000222886 -0.000185838 0.001150911 28 1 0.001380035 -0.000776134 -0.001485691 29 1 -0.000528912 0.000108782 -0.001867376 30 1 -0.000013499 0.001161591 -0.000093748 31 1 0.000191988 0.000522321 -0.000144883 32 1 0.001494930 0.000169754 -0.000130885 33 1 0.000008717 0.001364112 0.001548619 34 1 0.000141205 0.000442136 0.000626145 35 1 -0.000480539 -0.001076162 0.000651197 36 1 0.000274150 -0.000034175 -0.000478913 37 1 0.000697291 -0.000553460 0.000097174 38 16 -0.001398842 0.000525443 -0.001126670 39 28 0.013348208 0.016294711 -0.004011597 ------------------------------------------------------------------- Cartesian Forces: Max 0.025011612 RMS 0.004587995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016651069 RMS 0.003583791 Search for a local minimum. Step number 3 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 DE= -2.11D-02 DEPred=-6.36D-02 R= 3.31D-01 Trust test= 3.31D-01 RLast= 4.47D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00419 0.00501 0.00529 0.00637 Eigenvalues --- 0.00649 0.00746 0.01331 0.01385 0.01560 Eigenvalues --- 0.01672 0.01926 0.02319 0.03002 0.03213 Eigenvalues --- 0.03289 0.03860 0.04018 0.04216 0.04531 Eigenvalues --- 0.04717 0.04923 0.04964 0.05340 0.05394 Eigenvalues --- 0.05752 0.05766 0.06060 0.06068 0.06217 Eigenvalues --- 0.06593 0.06706 0.07053 0.07288 0.07383 Eigenvalues --- 0.07405 0.07500 0.07519 0.07697 0.07945 Eigenvalues --- 0.08030 0.08671 0.08904 0.09089 0.09280 Eigenvalues --- 0.09307 0.09346 0.09665 0.12544 0.12825 Eigenvalues --- 0.13135 0.13605 0.14534 0.14743 0.14981 Eigenvalues --- 0.15769 0.15943 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16021 Eigenvalues --- 0.16416 0.16969 0.17452 0.19094 0.19925 Eigenvalues --- 0.21105 0.22289 0.24640 0.25366 0.28035 Eigenvalues --- 0.28345 0.29029 0.29690 0.29800 0.30599 Eigenvalues --- 0.31995 0.32359 0.32411 0.32600 0.32667 Eigenvalues --- 0.32681 0.32800 0.32858 0.32937 0.32959 Eigenvalues --- 0.33009 0.33115 0.33239 0.33255 0.33265 Eigenvalues --- 0.33303 0.33450 0.33527 0.33557 0.33636 Eigenvalues --- 0.33700 0.33713 0.33756 0.33903 0.33953 Eigenvalues --- 0.34316 0.34647 0.34714 0.35053 0.35535 Eigenvalues --- 0.72283 RFO step: Lambda=-2.42620025D-02 EMin= 2.24096846D-03 Quartic linear search produced a step of 0.19688. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.06359868 RMS(Int)= 0.00164721 Iteration 2 RMS(Cart)= 0.00226630 RMS(Int)= 0.00028397 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00028394 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84425 -0.00400 -0.00198 -0.00799 -0.01010 3.83415 R2 4.11926 0.00588 0.00737 0.02024 0.02765 4.14690 R3 3.85671 0.00156 -0.00024 0.00128 0.00045 3.85716 R4 3.82657 -0.00430 -0.00327 -0.00973 -0.01252 3.81404 R5 3.95515 0.00089 -0.00186 -0.00193 -0.00391 3.95123 R6 4.62672 -0.01584 -0.03051 -0.09303 -0.12323 4.50348 R7 2.79091 0.00133 -0.00102 -0.00056 -0.00157 2.78934 R8 2.79903 0.00157 -0.00103 -0.00390 -0.00498 2.79405 R9 2.80798 -0.00017 -0.00140 -0.00616 -0.00767 2.80031 R10 2.80065 -0.00235 -0.00304 -0.00642 -0.00945 2.79119 R11 2.78615 -0.00236 -0.00166 -0.00508 -0.00675 2.77940 R12 2.79058 -0.00496 -0.00234 -0.01107 -0.01331 2.77726 R13 4.28524 0.00187 -0.00532 0.00099 -0.00433 4.28090 R14 2.80847 0.00810 0.00131 0.01527 0.01656 2.82502 R15 2.78456 0.00297 0.00075 0.00400 0.00475 2.78931 R16 2.78593 0.00549 0.00054 0.00580 0.00636 2.79229 R17 2.09686 -0.00015 0.00062 0.00068 0.00130 2.09816 R18 2.08356 0.00034 0.00017 0.00065 0.00083 2.08438 R19 2.07167 -0.00225 -0.00047 -0.00261 -0.00307 2.06860 R20 2.90764 0.00243 0.00011 0.00340 0.00355 2.91118 R21 2.08550 0.00065 -0.00010 0.00054 0.00044 2.08593 R22 2.09955 -0.00063 0.00062 0.00026 0.00088 2.10044 R23 2.07987 0.00053 0.00034 0.00100 0.00134 2.08121 R24 2.08849 0.00059 0.00048 0.00137 0.00186 2.09035 R25 2.09692 0.00079 0.00084 0.00214 0.00298 2.09990 R26 2.08127 0.00047 0.00008 0.00061 0.00070 2.08197 R27 2.08583 0.00011 0.00012 0.00030 0.00042 2.08625 R28 2.88420 0.00109 -0.00262 -0.00704 -0.00958 2.87463 R29 2.09166 0.00029 0.00025 0.00069 0.00093 2.09260 R30 2.09996 -0.00007 0.00070 0.00102 0.00172 2.10168 R31 2.07773 -0.00033 -0.00013 -0.00057 -0.00069 2.07703 R32 2.08788 -0.00107 -0.00013 -0.00134 -0.00147 2.08641 R33 2.07906 -0.00052 -0.00008 -0.00037 -0.00045 2.07861 R34 2.07906 -0.00095 -0.00043 -0.00116 -0.00158 2.07748 R35 2.09657 -0.00124 -0.00020 -0.00186 -0.00207 2.09450 R36 2.88203 -0.00389 -0.00053 -0.01079 -0.01138 2.87064 R37 2.09030 -0.00047 -0.00025 -0.00091 -0.00117 2.08914 R38 2.10081 -0.00031 -0.00003 -0.00046 -0.00050 2.10031 R39 2.07839 -0.00008 0.00019 0.00013 0.00032 2.07871 R40 2.08815 -0.00022 0.00034 0.00028 0.00062 2.08877 A1 1.81741 0.01476 0.01494 0.04940 0.06409 1.88150 A2 1.88236 0.00292 0.00099 0.00172 0.00239 1.88475 A3 1.84410 0.00008 -0.00054 -0.00258 -0.00182 1.84228 A4 1.60916 0.01655 0.01697 0.05419 0.07207 1.68123 A5 1.92871 0.00159 0.00137 -0.00178 -0.00035 1.92836 A6 1.89360 -0.00369 -0.00158 -0.01340 -0.01487 1.87873 A7 1.94632 -0.00056 -0.00023 0.00654 0.00617 1.95249 A8 1.94354 -0.00070 0.00149 -0.00429 -0.00283 1.94071 A9 1.98960 -0.00015 0.00311 0.01586 0.01867 2.00828 A10 1.98463 0.00299 -0.00617 -0.00321 -0.00936 1.97527 A11 1.91755 0.00172 0.00092 -0.00553 -0.00443 1.91311 A12 1.86637 -0.00188 0.00731 0.02036 0.02766 1.89402 A13 1.75005 -0.00213 -0.00686 -0.02425 -0.03102 1.71903 A14 1.90447 0.00130 -0.00308 -0.00470 -0.00808 1.89639 A15 1.97587 -0.00338 -0.00142 -0.01541 -0.01710 1.95877 A16 1.89683 -0.00228 -0.00173 -0.00996 -0.01204 1.88479 A17 1.93092 -0.00192 0.00020 -0.00357 -0.00337 1.92755 A18 1.89796 -0.00037 -0.00004 -0.00087 -0.00091 1.89704 A19 1.91913 0.00223 0.00096 0.00537 0.00633 1.92546 A20 1.89989 0.00055 -0.00036 0.00007 -0.00030 1.89960 A21 1.91268 -0.00023 -0.00055 -0.00099 -0.00154 1.91114 A22 1.90287 -0.00025 -0.00023 -0.00000 -0.00024 1.90264 A23 1.95890 0.00097 0.00069 0.00989 0.01039 1.96929 A24 1.84815 0.00233 -0.00321 0.00029 -0.00296 1.84519 A25 1.95124 -0.00354 0.00344 -0.00731 -0.00378 1.94746 A26 1.90767 0.00120 -0.00176 0.00529 0.00360 1.91127 A27 1.91504 -0.00074 0.00088 -0.00759 -0.00673 1.90831 A28 1.87970 -0.00005 -0.00028 -0.00028 -0.00056 1.87914 A29 1.92076 0.00810 -0.00521 0.00809 0.00290 1.92366 A30 1.91398 -0.00024 0.00085 -0.00416 -0.00334 1.91064 A31 1.93323 -0.00401 0.00265 0.00450 0.00716 1.94039 A32 1.95353 -0.00610 0.00297 0.00008 0.00306 1.95658 A33 1.88927 0.00064 -0.00127 -0.00573 -0.00701 1.88226 A34 1.85210 0.00120 0.00031 -0.00312 -0.00281 1.84929 A35 1.94492 0.00097 0.00137 0.00377 0.00513 1.95005 A36 1.90330 0.00032 -0.00009 0.00050 0.00041 1.90371 A37 1.90325 -0.00011 -0.00018 -0.00043 -0.00061 1.90264 A38 1.90362 -0.00069 -0.00065 -0.00236 -0.00301 1.90061 A39 1.91446 -0.00030 -0.00042 -0.00094 -0.00137 1.91309 A40 1.89356 -0.00022 -0.00006 -0.00063 -0.00069 1.89287 A41 1.93100 -0.00187 -0.00623 -0.00602 -0.01221 1.91879 A42 1.85605 -0.00122 0.00030 0.00214 0.00211 1.85817 A43 1.95183 0.00330 0.00376 0.00591 0.00970 1.96153 A44 1.88447 0.00312 -0.00375 -0.00701 -0.01087 1.87360 A45 1.94724 -0.00279 0.00544 0.00634 0.01182 1.95906 A46 1.88917 -0.00039 0.00022 -0.00200 -0.00172 1.88745 A47 1.92774 0.00861 -0.00123 0.00292 0.00166 1.92940 A48 1.93073 -0.00544 0.00111 -0.00279 -0.00170 1.92902 A49 1.91151 -0.00114 -0.00313 -0.00333 -0.00643 1.90508 A50 1.93406 -0.00151 -0.00122 0.00577 0.00456 1.93862 A51 1.90510 -0.00181 0.00293 -0.00064 0.00229 1.90739 A52 1.85306 0.00095 0.00164 -0.00223 -0.00061 1.85245 A53 1.91261 0.00021 0.00053 0.00043 0.00095 1.91356 A54 1.91861 0.00039 0.00087 0.00049 0.00135 1.91996 A55 1.92731 -0.00261 -0.00195 -0.00661 -0.00857 1.91874 A56 1.90423 0.00064 0.00124 0.00215 0.00338 1.90760 A57 1.89815 0.00077 -0.00027 0.00173 0.00145 1.89960 A58 1.90262 0.00064 -0.00038 0.00193 0.00155 1.90418 A59 1.95592 -0.00032 0.00032 -0.00755 -0.00745 1.94847 A60 1.86069 0.00003 0.00013 0.00320 0.00333 1.86402 A61 1.93878 -0.00047 -0.00216 -0.00354 -0.00559 1.93318 A62 1.92137 0.00159 0.00270 0.00174 0.00454 1.92592 A63 1.90442 -0.00095 -0.00128 0.00436 0.00303 1.90745 A64 1.88092 0.00021 0.00044 0.00213 0.00253 1.88346 A65 1.95663 -0.00123 0.00264 -0.02280 -0.02033 1.93630 A66 1.90612 0.00020 -0.00113 0.00804 0.00691 1.91303 A67 1.92003 0.00129 0.00027 0.00708 0.00741 1.92744 A68 1.93403 0.00044 -0.00065 0.00616 0.00554 1.93958 A69 1.89430 -0.00022 -0.00169 0.00239 0.00078 1.89509 A70 1.84970 -0.00042 0.00043 0.00052 0.00089 1.85059 A71 1.79950 -0.00129 0.00076 -0.00308 -0.00329 1.79621 A72 1.80190 -0.01665 -0.01577 -0.05680 -0.07260 1.72930 A73 2.04991 -0.00089 0.00118 -0.00791 -0.00855 2.04136 A74 1.70083 0.00179 -0.00006 -0.00661 -0.00708 1.69375 D1 1.37625 -0.00252 -0.00471 -0.01181 -0.01743 1.35881 D2 -0.29717 0.00264 0.00441 0.01998 0.02255 -0.27462 D3 1.54946 -0.00568 -0.00501 -0.02545 -0.03079 1.51867 D4 -0.92211 0.00622 0.00728 0.01487 0.02233 -0.89978 D5 1.52963 0.00290 0.00323 0.01398 0.01757 1.54720 D6 -0.61831 0.01100 0.01323 0.05014 0.06354 -0.55478 D7 -0.98320 -0.00275 -0.00397 -0.02302 -0.02752 -1.01072 D8 -3.08731 0.00242 -0.00017 0.00426 0.00241 -3.08490 D9 1.08495 -0.00005 0.00060 0.00869 0.00928 1.09423 D10 -3.11252 -0.00077 0.00026 0.00607 0.00632 -3.10620 D11 -1.03021 0.00002 0.00052 0.00872 0.00924 -1.02097 D12 -1.05392 0.00205 0.00104 0.01050 0.01154 -1.04238 D13 1.03180 0.00133 0.00070 0.00788 0.00858 1.04038 D14 3.11411 0.00212 0.00096 0.01053 0.01150 3.12561 D15 3.00803 0.00569 -0.00100 0.03456 0.03361 3.04163 D16 0.92780 0.00223 0.00280 0.02247 0.02530 0.95310 D17 -1.11458 0.00276 0.00320 0.02646 0.02967 -1.08490 D18 -1.16743 0.00172 -0.00222 0.02076 0.01866 -1.14876 D19 3.03553 -0.00173 0.00159 0.00868 0.01035 3.04589 D20 0.99316 -0.00121 0.00199 0.01266 0.01473 1.00789 D21 -1.81406 -0.00006 0.00153 -0.00033 0.00115 -1.81291 D22 2.31876 0.00007 0.00136 0.00163 0.00305 2.32181 D23 0.29551 -0.00027 0.00133 -0.00762 -0.00631 0.28920 D24 2.34099 0.00079 0.00102 0.00673 0.00765 2.34864 D25 0.19062 0.00092 0.00085 0.00868 0.00955 0.20017 D26 -1.83263 0.00058 0.00082 -0.00056 0.00020 -1.83244 D27 -1.78393 -0.00299 0.01155 -0.01822 -0.00658 -1.79051 D28 2.34299 -0.00058 0.01072 -0.02094 -0.01011 2.33288 D29 0.30456 0.00047 0.00830 -0.01728 -0.00887 0.29570 D30 2.31772 -0.00462 0.00677 -0.01978 -0.01310 2.30461 D31 0.16145 -0.00221 0.00594 -0.02250 -0.01663 0.14482 D32 -1.87698 -0.00116 0.00352 -0.01883 -0.01539 -1.89237 D33 0.32593 -0.00382 0.01785 0.00288 0.02071 0.34665 D34 -1.83033 -0.00141 0.01702 0.00016 0.01718 -1.81315 D35 2.41442 -0.00036 0.01460 0.00383 0.01843 2.43285 D36 -1.21641 0.00052 -0.00234 -0.00204 -0.00425 -1.22066 D37 0.88598 0.00049 -0.00235 -0.00227 -0.00449 0.88150 D38 2.95088 0.00035 -0.00257 -0.00300 -0.00544 2.94545 D39 1.00489 0.00112 0.00346 0.01129 0.01470 1.01959 D40 3.10728 0.00108 0.00346 0.01106 0.01447 3.12175 D41 -1.11101 0.00094 0.00323 0.01033 0.01352 -1.09749 D42 2.88898 -0.00148 -0.00053 -0.00927 -0.00989 2.87910 D43 -1.29181 -0.00151 -0.00054 -0.00950 -0.01012 -1.30193 D44 0.77309 -0.00165 -0.00076 -0.01022 -0.01107 0.76202 D45 -1.17024 0.00203 -0.01308 0.00449 -0.00847 -1.17871 D46 3.07083 -0.00001 -0.00536 0.01473 0.00948 3.08032 D47 1.01200 -0.00059 -0.00780 0.01262 0.00493 1.01693 D48 2.91764 0.00169 -0.01807 0.00254 -0.01548 2.90216 D49 0.87553 -0.00035 -0.01035 0.01278 0.00248 0.87801 D50 -1.18330 -0.00093 -0.01280 0.01067 -0.00208 -1.18538 D51 0.95679 0.00419 -0.02340 -0.00703 -0.03056 0.92623 D52 -1.08532 0.00215 -0.01568 0.00322 -0.01261 -1.09792 D53 3.13904 0.00157 -0.01812 0.00111 -0.01716 3.12187 D54 3.02097 0.00721 0.00442 -0.01034 -0.00585 3.01512 D55 -1.35698 -0.01151 -0.01378 -0.08332 -0.09660 -1.45357 D56 -1.10965 0.00691 0.00772 -0.00312 0.00451 -1.10514 D57 0.79559 -0.01181 -0.01048 -0.07610 -0.08623 0.70936 D58 0.89041 0.00727 0.00851 -0.01243 -0.00455 0.88587 D59 2.79565 -0.01145 -0.00969 -0.08541 -0.09529 2.70036 D60 -1.87317 -0.00317 -0.00692 -0.00044 -0.00732 -1.88049 D61 2.26220 -0.00345 -0.00529 -0.00788 -0.01310 2.24910 D62 0.22557 -0.00073 -0.00608 -0.00152 -0.00755 0.21802 D63 2.29534 0.00105 -0.00145 0.02583 0.02431 2.31965 D64 0.14752 0.00077 0.00018 0.01840 0.01853 0.16605 D65 -1.88911 0.00349 -0.00062 0.02475 0.02408 -1.86503 D66 0.93376 0.00238 0.00225 0.01709 0.01931 0.95307 D67 3.02643 0.00354 0.00463 0.02030 0.02490 3.05133 D68 -1.15681 0.00292 0.00348 0.01881 0.02225 -1.13456 D69 3.09591 -0.00243 -0.00272 -0.01139 -0.01408 3.08183 D70 -1.09461 -0.00127 -0.00034 -0.00818 -0.00849 -1.10309 D71 1.00533 -0.00189 -0.00150 -0.00968 -0.01114 0.99419 D72 -1.06972 0.00220 0.00320 -0.01197 -0.00861 -1.07833 D73 3.11023 0.00041 -0.00037 -0.01175 -0.01196 3.09827 D74 1.06558 0.00041 0.00018 -0.01428 -0.01395 1.05162 D75 3.09448 0.00438 0.00938 0.01120 0.02055 3.11503 D76 0.99124 0.00259 0.00581 0.01142 0.01720 1.00844 D77 -1.05341 0.00258 0.00636 0.00889 0.01521 -1.03820 D78 -0.78643 -0.00448 0.01216 -0.01935 -0.00713 -0.79356 D79 1.34660 -0.00325 0.01165 -0.01890 -0.00725 1.33935 D80 -2.90145 -0.00488 0.01294 -0.02619 -0.01325 -2.91470 D81 1.25855 -0.00025 0.00745 -0.00965 -0.00213 1.25642 D82 -2.89161 0.00099 0.00693 -0.00920 -0.00225 -2.89386 D83 -0.85647 -0.00064 0.00823 -0.01648 -0.00825 -0.86472 D84 -2.96708 -0.00003 0.00659 -0.01131 -0.00464 -2.97172 D85 -0.83405 0.00121 0.00607 -0.01086 -0.00476 -0.83881 D86 1.20109 -0.00042 0.00737 -0.01814 -0.01076 1.19033 D87 -0.93718 0.00306 -0.00179 0.00880 0.00695 -0.93023 D88 1.20870 0.00106 -0.00208 0.01125 0.00911 1.21781 D89 -3.03975 0.00026 0.00096 0.01150 0.01240 -3.02735 D90 1.08733 0.00238 -0.00730 0.00404 -0.00315 1.08418 D91 -3.04998 0.00038 -0.00759 0.00649 -0.00099 -3.05097 D92 -1.01524 -0.00042 -0.00455 0.00674 0.00230 -1.01294 D93 -3.12202 0.00222 -0.00614 0.00090 -0.00525 -3.12727 D94 -0.97615 0.00023 -0.00643 0.00336 -0.00309 -0.97923 D95 1.05859 -0.00058 -0.00339 0.00360 0.00021 1.05879 D96 -0.93457 -0.00015 -0.00116 -0.00515 -0.00616 -0.94073 D97 1.20000 -0.00044 -0.00121 -0.00644 -0.00764 1.19236 D98 -3.05893 -0.00084 -0.00206 -0.00098 -0.00299 -3.06192 D99 1.13307 0.00073 0.00096 -0.00480 -0.00375 1.12932 D100 -3.01555 0.00044 0.00090 -0.00610 -0.00523 -3.02078 D101 -0.99130 0.00005 0.00006 -0.00063 -0.00058 -0.99188 D102 -3.08929 0.00135 0.00232 0.00142 0.00387 -3.08542 D103 -0.95473 0.00106 0.00226 0.00012 0.00239 -0.95234 D104 1.06953 0.00067 0.00142 0.00559 0.00704 1.07657 Item Value Threshold Converged? Maximum Force 0.016651 0.000450 NO RMS Force 0.003584 0.000300 NO Maximum Displacement 0.374990 0.001800 NO RMS Displacement 0.064149 0.001200 NO Predicted change in Energy=-1.035972D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -0.983567 -1.864981 -0.622130 2 16 0 -2.751495 -1.559509 0.325354 3 16 0 -2.487434 1.356122 -1.044009 4 16 0 -1.334998 1.374961 0.612823 5 7 0 1.700146 1.602072 -0.448744 6 7 0 1.554824 -0.240879 1.696080 7 7 0 1.860751 -1.229356 -0.944625 8 6 0 1.176005 2.739673 -1.229691 9 6 0 2.093868 2.042497 0.906658 10 6 0 2.517320 0.873087 1.815728 11 6 0 0.645157 -0.283998 2.851020 12 6 0 2.157855 -1.565705 1.493347 13 6 0 2.823419 -1.629120 0.126961 14 6 0 1.474556 -2.433685 -1.705640 15 6 0 2.449600 -0.260233 -1.891939 16 6 0 2.844509 1.032141 -1.198095 17 1 0 1.963440 3.509921 -1.369059 18 1 0 0.858076 2.372123 -2.219871 19 1 0 0.314970 3.185172 -0.721341 20 1 0 1.202442 2.535651 1.331624 21 1 0 2.910871 2.795262 0.870705 22 1 0 3.529987 0.510251 1.579557 23 1 0 2.564182 1.250869 2.854325 24 1 0 1.171636 -0.597914 3.777889 25 1 0 0.214061 0.717759 3.007391 26 1 0 -0.177016 -0.988449 2.635185 27 1 0 1.322930 -2.293103 1.488036 28 1 0 2.854514 -1.844130 2.314355 29 1 0 3.720902 -0.995444 0.094710 30 1 0 3.168942 -2.660424 -0.062830 31 1 0 1.088431 -3.198709 -1.016048 32 1 0 0.696759 -2.180982 -2.440317 33 1 0 2.356382 -2.843569 -2.237474 34 1 0 1.683976 -0.063219 -2.664717 35 1 0 3.340462 -0.693424 -2.395923 36 1 0 3.690915 0.872289 -0.513949 37 1 0 3.200316 1.747481 -1.961929 38 16 0 -3.832604 -0.221593 -0.773443 39 28 0 0.312031 -0.145952 -0.195558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.028942 0.000000 3 S 3.579818 3.231994 0.000000 4 S 3.485087 3.271118 2.018305 0.000000 5 N 4.387806 5.514701 4.236822 3.223446 0.000000 6 N 3.802004 4.707659 5.137932 3.483598 2.831581 7 N 2.932263 4.795275 5.059771 4.406918 2.879007 8 C 5.122082 6.027137 3.920392 3.400358 1.476056 9 C 5.203478 6.065468 5.026384 3.505577 1.478549 10 C 5.069159 5.991589 5.784373 4.066843 2.515358 11 C 4.149098 4.420764 5.260643 3.417994 3.944452 12 C 3.799124 5.046381 6.045986 4.650039 3.743798 13 C 3.887147 5.578877 6.203869 5.152960 3.468973 14 C 2.745867 4.769552 5.522477 5.270165 4.232967 15 C 3.996782 5.801370 5.263638 4.823989 2.472382 16 C 4.835206 6.352386 5.343998 4.567847 1.481862 17 H 6.175137 7.127465 4.955278 4.400637 2.134524 18 H 4.888505 5.913113 3.688814 3.718610 2.106882 19 H 5.215371 5.745501 3.361994 2.789131 2.121139 20 H 5.287850 5.780704 4.544239 2.881403 2.070988 21 H 6.254044 7.164064 5.905840 4.484547 2.151860 22 H 5.555297 6.731563 6.618757 5.034916 2.941835 23 H 5.863513 6.523061 6.381763 4.499259 3.432224 24 H 5.060684 5.313720 6.360640 4.493673 4.794130 25 H 4.612839 4.601499 4.911153 2.926680 3.864626 26 H 3.468276 3.505620 4.936751 3.319123 4.443552 27 H 3.155315 4.300107 5.852090 4.613596 4.366439 28 H 4.832623 5.955205 7.075070 5.550654 4.565477 29 H 4.837560 6.501022 6.735724 5.607976 3.335549 30 H 4.264842 6.034424 7.006421 6.084925 4.524949 31 H 2.495431 4.385358 5.790861 5.426295 4.872733 32 H 2.495828 4.463812 4.959825 5.108270 4.391429 33 H 3.836956 5.857244 6.521066 6.288599 4.836727 34 H 3.812387 5.554530 4.694878 4.682396 2.772002 35 H 4.818310 6.728104 6.323976 5.932174 3.428038 36 H 5.418038 6.937054 6.219891 5.175142 2.121319 37 H 5.687690 7.182749 5.774619 5.228498 2.135739 38 S 3.292511 2.041120 2.090903 3.272423 5.834596 39 Ni 2.194447 3.413895 3.288327 2.383141 2.246454 6 7 8 9 10 6 N 0.000000 7 N 2.836195 0.000000 8 C 4.193725 4.037739 0.000000 9 C 2.475391 3.766513 2.427451 0.000000 10 C 1.477035 3.531416 3.815475 1.540532 0.000000 11 C 1.470796 4.096131 5.106524 3.360340 2.432215 12 C 1.469664 2.478933 5.187991 3.656149 2.486132 13 C 2.449220 1.494937 4.862184 3.823734 3.034249 14 C 4.048029 1.476041 5.203776 5.219564 4.941875 15 C 3.697956 1.477615 3.325665 3.641601 3.877601 16 C 3.414691 2.479193 2.387587 2.452400 3.035701 17 H 4.861125 4.759353 1.110297 2.710947 4.171636 18 H 4.758982 3.949970 1.103008 3.378020 4.613703 19 H 4.372526 4.682666 1.094655 2.668439 4.078333 20 H 2.822432 4.448591 2.569564 1.103828 2.174254 21 H 3.426114 4.538251 2.724796 1.111504 2.177776 22 H 2.116375 3.490570 4.289922 2.205223 1.101327 23 H 2.141412 4.591117 4.563196 2.154362 1.106164 24 H 2.146680 4.814118 6.017920 4.008272 2.797281 25 H 2.106222 4.703326 4.792321 3.114753 2.597920 26 H 2.107143 4.126206 5.537764 4.163094 3.375836 27 H 2.075736 2.708993 5.721578 4.441821 3.399810 28 H 2.154500 3.462147 6.032321 4.203101 2.783091 29 H 2.797436 2.143617 4.709739 3.540563 2.811036 30 H 3.399020 2.129996 5.873195 4.920687 4.054539 31 H 4.040040 2.116584 5.942869 5.672561 5.161415 32 H 4.648662 2.120746 5.090004 5.567040 5.545782 33 H 4.784280 2.126686 5.794955 5.816195 5.501625 34 H 4.366325 2.085628 3.189599 4.166147 4.652475 35 H 4.487514 2.140802 4.222692 4.466129 4.568317 36 H 3.268984 2.819910 3.213127 2.436816 2.608586 37 H 4.476856 3.419196 2.370327 3.088697 3.937225 38 S 5.926491 5.784391 5.836388 6.562920 6.944326 39 Ni 2.265356 2.033077 3.184763 3.029709 3.153888 11 12 13 14 15 11 C 0.000000 12 C 2.402978 0.000000 13 C 3.738272 1.521187 0.000000 14 C 5.106095 3.384347 2.413541 0.000000 15 C 5.074666 3.639991 2.467701 2.389416 0.000000 16 C 4.792150 3.803178 2.972966 3.761159 1.519079 17 H 5.825870 5.830364 5.421012 5.973168 3.837162 18 H 5.728372 5.566319 5.037870 4.872399 3.093507 19 H 4.990584 5.556249 5.494483 5.821086 4.218739 20 H 3.251085 4.214273 4.628617 5.830379 4.445641 21 H 4.305456 4.469088 4.487310 6.003535 4.144999 22 H 3.251107 2.489934 2.680705 4.866628 3.716472 23 H 2.457333 3.154434 3.974928 5.962927 4.982326 24 H 1.111220 2.669902 4.137758 5.790587 5.821869 25 H 1.101732 3.359296 4.540206 5.808021 5.473348 26 H 1.103994 2.662450 3.962860 4.864069 5.284341 27 H 2.520635 1.107355 2.131869 3.200362 4.101972 28 H 2.757404 1.112163 2.198156 4.290946 4.512825 29 H 4.190896 2.173592 1.099118 3.218053 2.470530 30 H 4.528511 2.154621 1.104081 2.370903 3.102260 31 H 4.862740 3.179219 2.603894 1.099951 3.354789 32 H 5.621339 4.241118 3.379076 1.099353 2.657527 33 H 5.947476 3.948592 2.698808 1.108363 2.608009 34 H 5.617049 4.446518 3.397623 2.565695 1.105523 35 H 5.912927 4.157626 2.740037 2.643218 1.111436 36 H 4.683659 3.510460 2.724034 4.154736 2.173091 37 H 5.815515 4.899271 3.988351 4.530571 2.144618 38 S 5.761160 6.544507 6.862543 5.824799 6.381113 39 Ni 3.067844 2.876659 2.934429 2.977504 2.731294 16 17 18 19 20 16 C 0.000000 17 H 2.635319 0.000000 18 H 2.604898 1.800081 0.000000 19 H 3.355802 1.800681 1.789303 0.000000 20 H 3.369927 2.970186 3.571897 2.328980 0.000000 21 H 2.718994 2.534740 3.734256 3.070072 1.788455 22 H 2.908195 4.488477 5.004131 4.773434 3.095349 23 H 4.067988 4.827129 5.469503 4.646059 2.413217 24 H 5.496908 6.632671 6.700191 5.940428 3.975474 25 H 4.970333 5.478121 5.520503 4.472333 2.662673 26 H 5.282654 6.391467 5.994700 5.378423 4.002681 27 H 4.537372 6.499871 5.977373 5.992397 4.832789 28 H 4.539861 6.559528 6.505517 6.399891 4.783052 29 H 2.559397 5.052683 4.989345 5.453794 4.510126 30 H 3.876741 6.421264 5.943018 6.538333 5.728073 31 H 4.584435 6.774657 5.704071 6.437316 6.197375 32 H 4.059570 5.927770 4.561292 5.647677 6.060519 33 H 4.042240 6.424592 5.426663 6.543068 6.557900 34 H 2.167403 3.811058 2.609769 4.025287 4.791320 35 H 2.158318 4.540787 3.948520 5.196281 5.375190 36 H 1.100005 3.266877 3.631067 4.097492 3.516449 37 H 1.105329 2.233283 2.437785 3.454162 3.931946 38 S 6.807056 6.919037 5.551756 5.367601 6.114360 39 Ni 2.967563 4.179672 3.276692 3.372365 3.211871 21 22 23 24 25 21 H 0.000000 22 H 2.471245 0.000000 23 H 2.537733 1.762478 0.000000 24 H 4.794819 3.409180 2.492017 0.000000 25 H 4.019233 3.616233 2.414685 1.800447 0.000000 26 H 5.192774 4.135496 3.546369 1.810291 1.789587 27 H 5.366014 3.569071 3.995896 2.853065 3.550115 28 H 4.859141 2.557205 3.155135 2.554812 3.743737 29 H 3.953197 2.123284 3.741577 4.496954 4.869981 30 H 5.540992 3.589006 4.916680 4.795237 5.437803 31 H 6.542844 5.143418 6.079175 5.454621 5.682544 32 H 6.374022 5.606185 6.580129 6.434104 6.189768 33 H 6.462557 5.214900 6.537126 6.529256 6.691876 34 H 4.709076 4.663742 5.741203 6.485026 5.911294 35 H 4.798576 4.158028 5.652255 6.544377 6.400127 36 H 2.494706 2.130666 3.571851 5.189232 4.950983 37 H 3.034046 3.765839 4.883399 6.523949 5.888309 38 S 7.568295 7.764017 7.499847 6.774855 5.617169 39 Ni 4.067139 3.733213 4.040430 4.090412 3.318807 26 27 28 29 30 26 H 0.000000 27 H 2.295193 0.000000 28 H 3.166275 1.797256 0.000000 29 H 4.652723 3.061952 2.529371 0.000000 30 H 4.611965 2.438826 2.533023 1.761147 0.000000 31 H 4.451754 2.673116 4.005686 3.608056 2.350937 32 H 5.286430 3.979525 5.232235 4.120353 3.463236 33 H 5.796757 3.905184 4.686807 3.273616 2.328707 34 H 5.692830 4.727377 5.415991 3.554230 3.964898 35 H 6.145872 4.659887 4.873088 2.537558 3.056442 36 H 5.323559 4.431140 4.009713 1.964635 3.599448 37 H 6.326542 5.634993 5.595162 3.467623 4.799707 38 S 5.056693 5.998747 7.542192 7.642512 7.448122 39 Ni 2.993672 2.909752 3.955716 3.525095 3.808166 31 32 33 34 35 31 H 0.000000 32 H 1.793800 0.000000 33 H 1.796025 1.798476 0.000000 34 H 3.592225 2.347312 2.892233 0.000000 35 H 3.640351 3.033804 2.369946 1.792583 0.000000 36 H 4.857783 4.690237 4.308029 3.086873 2.473075 37 H 5.460727 4.682892 4.676098 2.464109 2.483145 38 S 5.756618 5.208915 6.879076 5.833922 7.369392 39 Ni 3.255046 3.054228 3.952965 2.825920 3.783216 36 37 38 39 36 H 0.000000 37 H 1.761616 0.000000 38 S 7.607053 7.399440 0.000000 39 Ni 3.543310 3.879090 4.185412 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.202276 -1.736439 -0.395192 2 16 0 -2.838401 -1.318626 0.729589 3 16 0 -2.550742 1.565646 -0.700101 4 16 0 -1.229522 1.527877 0.825188 5 7 0 1.683572 1.564984 -0.554345 6 7 0 1.659230 -0.249865 1.619036 7 7 0 1.623997 -1.274612 -1.025327 8 6 0 1.147049 2.726039 -1.291118 9 6 0 2.244392 1.991186 0.745630 10 6 0 2.692730 0.805364 1.620879 11 6 0 0.876604 -0.229822 2.864160 12 6 0 2.158444 -1.609887 1.371977 13 6 0 2.670031 -1.723243 -0.056112 14 6 0 1.089010 -2.459330 -1.724563 15 6 0 2.164634 -0.349583 -2.042863 16 6 0 2.706296 0.921995 -1.412550 17 1 0 1.959055 3.446715 -1.523566 18 1 0 0.704583 2.370776 -2.236972 19 1 0 0.372616 3.226062 -0.700779 20 1 0 1.433723 2.539973 1.255616 21 1 0 3.095719 2.693415 0.613123 22 1 0 3.651474 0.380815 1.283996 23 1 0 2.871888 1.187426 2.643391 24 1 0 1.479331 -0.567739 3.734414 25 1 0 0.524152 0.797082 3.051400 26 1 0 -0.003797 -0.885399 2.746195 27 1 0 1.286429 -2.286031 1.465000 28 1 0 2.920914 -1.923355 2.118492 29 1 0 3.594644 -1.144675 -0.191804 30 1 0 2.932256 -2.774769 -0.267125 31 1 0 0.734168 -3.194692 -0.987528 32 1 0 0.253674 -2.166035 -2.376307 33 1 0 1.883674 -2.925223 -2.340942 34 1 0 1.334059 -0.112890 -2.733009 35 1 0 2.969860 -0.839074 -2.632184 36 1 0 3.609809 0.716897 -0.819584 37 1 0 3.020230 1.609022 -2.219513 38 16 0 -3.949809 0.073334 -0.267101 39 28 0 0.230029 -0.094887 -0.131737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4053497 0.2244889 0.2016954 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3070.8001255170 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54603 LenP2D= 113363. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 4.71D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999748 -0.009097 -0.003575 0.020207 Ang= -2.57 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+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 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. Inv3: Mode=1 IEnd= 21290688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2543. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 2353 2136. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2543. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1287 358. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 3 and 4. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 5 DX= 2.32D-01 DF= -1.68D-05 DXR= 7.66D-02 DFR= 5.90D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 5 DX= 2.84D-02 DF= -3.80D-08 DXR= 1.17D-02 DFR= 1.37D-04 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Minimum is close to point 2 DX= -1.70D-02 DF= -7.66D-08 DXR= 6.02D-02 DFR= 3.63D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=1.44D-04 Max=3.40D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.51D-05 Max=1.28D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.73D-04 Max=2.88D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.10D-04 Max=3.35D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.92D-05 Max=1.02D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.76D-05 Max=6.74D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.86D-05 Max=3.10D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.50D-05 Max=1.46D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.05D-05 Max=6.22D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.40D-06 Max=5.05D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.69D-06 Max=2.91D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.34D-06 Max=1.37D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.01D-06 Max=6.49D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.85D-07 Max=2.38D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.27D-07 Max=1.64D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.21D-07 Max=1.26D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.96D-08 Max=4.05D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.49D-08 Max=2.56D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.24D-08 Max=9.71D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.09D-08 Max=4.77D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 0 RMS=4.31D-09 Max=1.75D-07 NDo= 1 Linear equations converged to 4.135D-08 4.135D-07 after 20 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -1.96D-03 DF= -9.30D-10 DXR= 1.96D-03 DFR= 3.85D-06 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.61D-06 Max=3.80D-04 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.38D-06 Max=6.31D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.25D-06 Max=4.92D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.09D-06 Max=9.30D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.27D-07 Max=8.38D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.10D-07 Max=6.74D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.61D-07 Max=2.07D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.95D-07 Max=2.09D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.98D-08 Max=6.89D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.38D-08 Max=2.36D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.09D-08 Max=2.96D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.63D-08 Max=8.76D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=9.29D-09 Max=5.98D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.28D-09 Max=2.34D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.77D-09 Max=1.18D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.31D-09 Max=5.27D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.05D-10 Max=2.72D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.12D-10 Max=1.76D-08 NDo= 1 Linear equations converged to 2.015D-09 2.015D-08 after 17 iterations. Error on total polarization charges = 0.02161 SCF Done: E(RMN15L) = -4018.67786097 a.u. after 16 cycles Convg = 0.1314D-07 82 Fock formations. S**2 = 0.0000 -V/T = 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54603 LenP2D= 113363. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.020255691 0.006914532 0.011713381 2 16 0.002031398 -0.004104519 0.000280888 3 16 0.001745479 0.005549037 0.003394453 4 16 0.009893476 -0.014867612 -0.011022846 5 7 0.000624581 -0.005461220 -0.000139526 6 7 -0.001804400 -0.000313119 0.012245494 7 7 -0.004475058 0.000622610 -0.000507397 8 6 -0.001764349 0.000540291 -0.000343086 9 6 -0.001205699 0.001625480 0.001659523 10 6 -0.000998370 -0.001867668 -0.002461765 11 6 0.000016429 0.001224778 -0.001058675 12 6 -0.004419291 0.001267620 -0.001097316 13 6 0.007081755 -0.005575935 0.004173508 14 6 0.008903906 -0.006508260 -0.006950887 15 6 0.005721197 0.004305194 -0.006505245 16 6 0.004672762 0.000577840 -0.001119503 17 1 -0.000504556 -0.000874133 0.000403757 18 1 -0.000486018 -0.000028331 0.000345483 19 1 -0.001438237 0.000189001 0.001014923 20 1 -0.000507309 0.000232163 0.001444727 21 1 -0.000803098 -0.000104879 -0.001420465 22 1 0.000766876 0.001344897 -0.001402290 23 1 0.000316992 -0.000924342 0.000213581 24 1 -0.000132556 0.000228686 -0.000045748 25 1 -0.000381704 0.000201045 0.000518397 26 1 -0.000325262 0.000162116 0.000030782 27 1 -0.000162942 0.000340848 0.002195609 28 1 0.001559108 -0.000101991 -0.002495429 29 1 -0.000911367 0.000208103 -0.001714725 30 1 0.000242309 0.000952317 -0.000196567 31 1 0.001781897 0.000352564 -0.001113973 32 1 0.002412119 0.000058609 -0.000430606 33 1 0.000420842 0.001229978 0.001279486 34 1 -0.000122654 0.000375688 0.000705933 35 1 -0.000858487 -0.001274926 0.000466336 36 1 -0.000015482 0.000153847 -0.000815983 37 1 0.000666317 -0.000486529 0.000594125 38 16 -0.004378958 -0.001202488 -0.001695274 39 28 -0.002905955 0.015038710 -0.000143080 ------------------------------------------------------------------- Cartesian Forces: Max 0.020255691 RMS 0.004184868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022151605 RMS 0.006234325 Search for a local minimum. Step number 4 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -5.51D-03 DEPred=-1.04D-02 R= 5.32D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 2.5227D-01 8.7450D-01 Trust test= 5.32D-01 RLast= 2.91D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00451 0.00492 0.00525 0.00645 Eigenvalues --- 0.00649 0.00748 0.01236 0.01348 0.01637 Eigenvalues --- 0.01732 0.01966 0.02315 0.03001 0.03276 Eigenvalues --- 0.03396 0.03625 0.04035 0.04336 0.04702 Eigenvalues --- 0.04846 0.04920 0.05134 0.05369 0.05465 Eigenvalues --- 0.05704 0.05734 0.06050 0.06064 0.06201 Eigenvalues --- 0.06729 0.07123 0.07279 0.07367 0.07439 Eigenvalues --- 0.07475 0.07519 0.07682 0.07885 0.07977 Eigenvalues --- 0.08213 0.08650 0.09095 0.09110 0.09293 Eigenvalues --- 0.09389 0.09716 0.10521 0.12597 0.12983 Eigenvalues --- 0.13090 0.13884 0.14292 0.14558 0.15291 Eigenvalues --- 0.15899 0.15981 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16410 Eigenvalues --- 0.16490 0.17119 0.17760 0.19265 0.19890 Eigenvalues --- 0.22099 0.24684 0.25346 0.27873 0.28133 Eigenvalues --- 0.28908 0.29614 0.29689 0.30243 0.30712 Eigenvalues --- 0.32036 0.32411 0.32601 0.32667 0.32670 Eigenvalues --- 0.32776 0.32844 0.32903 0.32939 0.33007 Eigenvalues --- 0.33114 0.33236 0.33254 0.33258 0.33297 Eigenvalues --- 0.33306 0.33452 0.33528 0.33557 0.33639 Eigenvalues --- 0.33701 0.33713 0.33758 0.33921 0.34303 Eigenvalues --- 0.34615 0.34694 0.34989 0.35533 0.46739 Eigenvalues --- 1.30923 RFO step: Lambda=-2.69246533D-02 EMin= 2.79525388D-03 Quartic linear search produced a step of -0.07270. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.06855199 RMS(Int)= 0.00166180 Iteration 2 RMS(Cart)= 0.00261595 RMS(Int)= 0.00027116 Iteration 3 RMS(Cart)= 0.00000509 RMS(Int)= 0.00027115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83415 -0.00215 0.00073 -0.01492 -0.01435 3.81979 R2 4.14690 0.00691 -0.00201 0.03169 0.02967 4.17657 R3 3.85716 0.00220 -0.00003 0.00461 0.00401 3.86117 R4 3.81404 -0.00241 0.00091 -0.01483 -0.01344 3.80060 R5 3.95123 0.00347 0.00028 0.00405 0.00426 3.95549 R6 4.50348 -0.01536 0.00896 -0.17563 -0.16637 4.33712 R7 2.78934 0.00061 0.00011 -0.00047 -0.00035 2.78899 R8 2.79405 0.00678 0.00036 -0.00418 -0.00385 2.79021 R9 2.80031 0.00962 0.00056 -0.00431 -0.00374 2.79657 R10 2.79119 -0.00229 0.00069 -0.01542 -0.01470 2.77649 R11 2.77940 0.00002 0.00049 -0.00673 -0.00624 2.77316 R12 2.77726 0.01155 0.00097 -0.01323 -0.01227 2.76500 R13 4.28090 0.00580 0.00032 0.01810 0.01842 4.29932 R14 2.82502 -0.00388 -0.00120 0.02821 0.02704 2.85206 R15 2.78931 0.00415 -0.00035 0.00927 0.00892 2.79823 R16 2.79229 0.00087 -0.00046 0.01383 0.01336 2.80565 R17 2.09816 -0.00102 -0.00009 -0.00056 -0.00066 2.09750 R18 2.08438 -0.00016 -0.00006 0.00074 0.00068 2.08506 R19 2.06860 0.00168 0.00022 -0.00087 -0.00065 2.06795 R20 2.91118 0.00137 -0.00026 -0.00018 -0.00045 2.91073 R21 2.08593 0.00107 -0.00003 0.00192 0.00189 2.08782 R22 2.10044 -0.00062 -0.00006 -0.00052 -0.00059 2.09985 R23 2.08121 0.00056 -0.00010 0.00172 0.00162 2.08283 R24 2.09035 -0.00010 -0.00014 0.00167 0.00154 2.09188 R25 2.09990 -0.00016 -0.00022 0.00253 0.00231 2.10221 R26 2.08197 0.00040 -0.00005 0.00124 0.00119 2.08316 R27 2.08625 0.00013 -0.00003 0.00049 0.00046 2.08671 R28 2.87463 0.01122 0.00070 -0.00286 -0.00216 2.87246 R29 2.09260 -0.00011 -0.00007 0.00074 0.00068 2.09327 R30 2.10168 -0.00084 -0.00013 0.00032 0.00019 2.10188 R31 2.07703 -0.00057 0.00005 -0.00138 -0.00133 2.07571 R32 2.08641 -0.00078 0.00011 -0.00269 -0.00258 2.08383 R33 2.07861 -0.00157 0.00003 -0.00158 -0.00155 2.07706 R34 2.07748 -0.00141 0.00012 -0.00200 -0.00188 2.07559 R35 2.09450 -0.00073 0.00015 -0.00374 -0.00359 2.09091 R36 2.87064 0.00137 0.00083 -0.01683 -0.01603 2.85462 R37 2.08914 -0.00034 0.00008 -0.00160 -0.00152 2.08762 R38 2.10031 -0.00040 0.00004 -0.00122 -0.00118 2.09912 R39 2.07871 -0.00054 -0.00002 -0.00060 -0.00062 2.07808 R40 2.08877 -0.00051 -0.00005 -0.00026 -0.00030 2.08847 A1 1.88150 0.00964 -0.00466 0.07554 0.07058 1.95208 A2 1.88475 0.00192 -0.00017 0.00196 0.00133 1.88608 A3 1.84228 0.00049 0.00013 0.00040 0.00194 1.84422 A4 1.68123 0.01151 -0.00524 0.08813 0.08375 1.76498 A5 1.92836 0.00098 0.00003 -0.00296 -0.00284 1.92553 A6 1.87873 0.00678 0.00108 0.00009 0.00128 1.88001 A7 1.95249 -0.01188 -0.00045 -0.00251 -0.00320 1.94928 A8 1.94071 0.00462 0.00021 -0.00925 -0.00911 1.93159 A9 2.00828 -0.01199 -0.00136 0.02489 0.02329 2.03156 A10 1.97527 0.00049 0.00068 -0.03136 -0.03038 1.94489 A11 1.91311 0.00483 0.00032 0.00510 0.00552 1.91863 A12 1.89402 -0.01412 -0.00201 0.03505 0.03302 1.92704 A13 1.71903 0.01662 0.00226 -0.02354 -0.02130 1.69773 A14 1.89639 -0.00550 0.00059 -0.00721 -0.00680 1.88959 A15 1.95877 0.00694 0.00124 -0.00463 -0.00347 1.95531 A16 1.88479 -0.00367 0.00088 -0.02239 -0.02166 1.86313 A17 1.92755 -0.00031 0.00025 -0.00364 -0.00340 1.92415 A18 1.89704 0.00023 0.00007 -0.00087 -0.00080 1.89625 A19 1.92546 -0.00079 -0.00046 0.00285 0.00239 1.92784 A20 1.89960 0.00043 0.00002 0.00228 0.00231 1.90190 A21 1.91114 0.00051 0.00011 0.00046 0.00057 1.91171 A22 1.90264 -0.00006 0.00002 -0.00107 -0.00105 1.90158 A23 1.96929 0.00077 -0.00076 -0.00066 -0.00165 1.96764 A24 1.84519 0.00716 0.00022 0.00395 0.00430 1.84949 A25 1.94746 -0.00784 0.00027 -0.00827 -0.00797 1.93949 A26 1.91127 -0.00384 -0.00026 -0.00124 -0.00141 1.90986 A27 1.90831 0.00378 0.00049 0.00515 0.00567 1.91398 A28 1.87914 -0.00005 0.00004 0.00111 0.00112 1.88026 A29 1.92366 -0.00463 -0.00021 -0.02720 -0.02733 1.89632 A30 1.91064 0.00905 0.00024 0.01076 0.01110 1.92174 A31 1.94039 -0.00578 -0.00052 0.00906 0.00825 1.94864 A32 1.95658 -0.00407 -0.00022 0.01321 0.01297 1.96955 A33 1.88226 0.00620 0.00051 -0.00448 -0.00393 1.87833 A34 1.84929 -0.00084 0.00020 -0.00005 0.00009 1.84938 A35 1.95005 -0.00000 -0.00037 0.00446 0.00408 1.95413 A36 1.90371 0.00069 -0.00003 0.00212 0.00209 1.90581 A37 1.90264 0.00017 0.00004 -0.00011 -0.00007 1.90258 A38 1.90061 -0.00042 0.00022 -0.00398 -0.00377 1.89684 A39 1.91309 -0.00002 0.00010 -0.00107 -0.00097 1.91212 A40 1.89287 -0.00043 0.00005 -0.00157 -0.00152 1.89135 A41 1.91879 0.00537 0.00089 -0.00856 -0.00789 1.91090 A42 1.85817 0.00052 -0.00015 0.00956 0.00948 1.86765 A43 1.96153 -0.00230 -0.00071 0.00315 0.00247 1.96399 A44 1.87360 0.01007 0.00079 0.00014 0.00094 1.87454 A45 1.95906 -0.01287 -0.00086 -0.00173 -0.00246 1.95660 A46 1.88745 0.00047 0.00013 -0.00189 -0.00182 1.88563 A47 1.92940 0.01884 -0.00012 0.00292 0.00244 1.93184 A48 1.92902 -0.00469 0.00012 -0.00442 -0.00420 1.92483 A49 1.90508 -0.00823 0.00047 -0.00567 -0.00512 1.89996 A50 1.93862 -0.01259 -0.00033 0.00778 0.00755 1.94617 A51 1.90739 0.00366 -0.00017 0.00229 0.00223 1.90962 A52 1.85245 0.00229 0.00004 -0.00332 -0.00335 1.84910 A53 1.91356 0.00130 -0.00007 0.00147 0.00140 1.91496 A54 1.91996 0.00071 -0.00010 -0.00127 -0.00138 1.91858 A55 1.91874 -0.00329 0.00062 -0.01203 -0.01142 1.90732 A56 1.90760 0.00106 -0.00025 0.00305 0.00281 1.91041 A57 1.89960 -0.00001 -0.00011 0.00322 0.00311 1.90271 A58 1.90418 0.00024 -0.00011 0.00570 0.00557 1.90974 A59 1.94847 -0.00423 0.00054 -0.00526 -0.00477 1.94370 A60 1.86402 -0.00283 -0.00024 -0.00648 -0.00681 1.85721 A61 1.93318 0.00450 0.00041 0.00164 0.00211 1.93530 A62 1.92592 0.00442 -0.00033 -0.00280 -0.00312 1.92280 A63 1.90745 -0.00138 -0.00022 0.01000 0.00974 1.91720 A64 1.88346 -0.00029 -0.00018 0.00273 0.00255 1.88600 A65 1.93630 0.01326 0.00148 -0.03526 -0.03362 1.90268 A66 1.91303 -0.00825 -0.00050 0.00650 0.00591 1.91894 A67 1.92744 0.00060 -0.00054 0.01853 0.01792 1.94536 A68 1.93958 -0.00167 -0.00040 0.01312 0.01266 1.95223 A69 1.89509 -0.00593 -0.00006 0.00117 0.00119 1.89627 A70 1.85059 0.00143 -0.00006 -0.00210 -0.00225 1.84833 A71 1.79621 -0.00288 0.00024 -0.00659 -0.00716 1.78905 A72 1.72930 -0.01190 0.00528 -0.08197 -0.07680 1.65249 A73 2.04136 -0.00086 0.00062 -0.01324 -0.01420 2.02716 A74 1.69375 -0.00201 0.00051 -0.00686 -0.00678 1.68697 D1 1.35881 -0.00128 0.00127 -0.02385 -0.02338 1.33543 D2 -0.27462 0.00238 -0.00164 0.02521 0.02185 -0.25277 D3 1.51867 -0.00682 0.00224 -0.03213 -0.03005 1.48861 D4 -0.89978 0.00354 -0.00162 0.02964 0.02819 -0.87159 D5 1.54720 0.00371 -0.00128 0.02078 0.01984 1.56704 D6 -0.55478 0.00830 -0.00462 0.07729 0.07273 -0.48205 D7 -1.01072 -0.00344 0.00200 -0.03368 -0.03237 -1.04310 D8 -3.08490 0.00068 -0.00018 0.00057 -0.00104 -3.08595 D9 1.09423 -0.00495 -0.00067 0.00169 0.00093 1.09515 D10 -3.10620 -0.00446 -0.00046 0.00177 0.00123 -3.10497 D11 -1.02097 -0.00486 -0.00067 0.00163 0.00087 -1.02009 D12 -1.04238 0.00471 -0.00084 0.00653 0.00578 -1.03660 D13 1.04038 0.00520 -0.00062 0.00662 0.00608 1.04646 D14 3.12561 0.00480 -0.00084 0.00648 0.00573 3.13134 D15 3.04163 -0.00350 -0.00244 -0.01155 -0.01396 3.02767 D16 0.95310 -0.00386 -0.00184 -0.01222 -0.01407 0.93902 D17 -1.08490 -0.00395 -0.00216 -0.01160 -0.01380 -1.09871 D18 -1.14876 -0.00213 -0.00136 -0.01510 -0.01636 -1.16512 D19 3.04589 -0.00249 -0.00075 -0.01577 -0.01647 3.02941 D20 1.00789 -0.00258 -0.00107 -0.01515 -0.01620 0.99168 D21 -1.81291 0.00160 -0.00008 0.02712 0.02710 -1.78581 D22 2.32181 0.00046 -0.00022 0.02982 0.02963 2.35145 D23 0.28920 0.00326 0.00046 0.01771 0.01811 0.30731 D24 2.34864 0.00323 -0.00056 0.03228 0.03175 2.38038 D25 0.20017 0.00208 -0.00069 0.03499 0.03428 0.23445 D26 -1.83244 0.00489 -0.00001 0.02287 0.02275 -1.80968 D27 -1.79051 0.00144 0.00048 0.01869 0.01900 -1.77151 D28 2.33288 0.00353 0.00073 0.01300 0.01366 2.34655 D29 0.29570 0.00244 0.00064 0.00113 0.00164 0.29733 D30 2.30461 0.00060 0.00095 -0.00053 0.00020 2.30481 D31 0.14482 0.00268 0.00121 -0.00621 -0.00514 0.13968 D32 -1.89237 0.00160 0.00112 -0.01809 -0.01717 -1.90954 D33 0.34665 -0.01322 -0.00151 0.03473 0.03331 0.37995 D34 -1.81315 -0.01113 -0.00125 0.02904 0.02797 -1.78518 D35 2.43285 -0.01222 -0.00134 0.01717 0.01594 2.44879 D36 -1.22066 0.00077 0.00031 -0.01710 -0.01671 -1.23737 D37 0.88150 0.00070 0.00033 -0.01783 -0.01743 0.86407 D38 2.94545 0.00068 0.00040 -0.01856 -0.01809 2.92736 D39 1.01959 -0.00774 -0.00107 0.01256 0.01135 1.03094 D40 3.12175 -0.00780 -0.00105 0.01182 0.01063 3.13238 D41 -1.09749 -0.00782 -0.00098 0.01109 0.00997 -1.08752 D42 2.87910 0.00700 0.00072 0.00420 0.00497 2.88407 D43 -1.30193 0.00694 0.00074 0.00346 0.00426 -1.29768 D44 0.76202 0.00692 0.00080 0.00274 0.00360 0.76561 D45 -1.17871 0.01508 0.00062 0.01951 0.02014 -1.15857 D46 3.08032 0.00022 -0.00069 0.01844 0.01788 3.09820 D47 1.01693 0.00060 -0.00036 0.01299 0.01271 1.02964 D48 2.90216 0.01416 0.00113 0.00825 0.00913 2.91130 D49 0.87801 -0.00070 -0.00018 0.00717 0.00687 0.88488 D50 -1.18538 -0.00031 0.00015 0.00173 0.00171 -1.18368 D51 0.92623 0.02077 0.00222 -0.02154 -0.01945 0.90678 D52 -1.09792 0.00590 0.00092 -0.02262 -0.02172 -1.11964 D53 3.12187 0.00629 0.00125 -0.02806 -0.02688 3.09499 D54 3.01512 0.01822 0.00043 0.10605 0.10662 3.12174 D55 -1.45357 0.00320 0.00702 0.00459 0.01229 -1.44128 D56 -1.10514 0.01406 -0.00033 0.09842 0.09774 -1.00740 D57 0.70936 -0.00096 0.00627 -0.00304 0.00341 0.71277 D58 0.88587 0.02215 0.00033 0.10479 0.10453 0.99040 D59 2.70036 0.00713 0.00693 0.00334 0.01020 2.71056 D60 -1.88049 -0.01604 0.00053 -0.02539 -0.02488 -1.90537 D61 2.24910 -0.00984 0.00095 -0.03426 -0.03328 2.21582 D62 0.21802 -0.00506 0.00055 -0.02436 -0.02388 0.19414 D63 2.31965 -0.01213 -0.00177 0.01007 0.00832 2.32797 D64 0.16605 -0.00593 -0.00135 0.00120 -0.00008 0.16597 D65 -1.86503 -0.00116 -0.00175 0.01111 0.00932 -1.85571 D66 0.95307 -0.00240 -0.00140 0.01161 0.01008 0.96315 D67 3.05133 0.00016 -0.00181 0.01551 0.01356 3.06490 D68 -1.13456 -0.00117 -0.00162 0.01416 0.01241 -1.12215 D69 3.08183 0.00053 0.00102 -0.01171 -0.01055 3.07128 D70 -1.10309 0.00310 0.00062 -0.00782 -0.00707 -1.11017 D71 0.99419 0.00176 0.00081 -0.00917 -0.00822 0.98597 D72 -1.07833 0.00263 0.00063 -0.01248 -0.01172 -1.09005 D73 3.09827 0.00151 0.00087 -0.00181 -0.00086 3.09740 D74 1.05162 0.00110 0.00101 -0.00218 -0.00107 1.05056 D75 3.11503 0.00764 -0.00149 0.01396 0.01249 3.12752 D76 1.00844 0.00652 -0.00125 0.02462 0.02335 1.03179 D77 -1.03820 0.00611 -0.00111 0.02426 0.02314 -1.01506 D78 -0.79356 -0.01334 0.00052 -0.02209 -0.02162 -0.81518 D79 1.33935 -0.00786 0.00053 -0.01853 -0.01811 1.32123 D80 -2.91470 -0.00737 0.00096 -0.01395 -0.01315 -2.92785 D81 1.25642 -0.00645 0.00015 -0.01837 -0.01820 1.23822 D82 -2.89386 -0.00097 0.00016 -0.01482 -0.01469 -2.90855 D83 -0.86472 -0.00048 0.00060 -0.01023 -0.00973 -0.87445 D84 -2.97172 -0.00654 0.00034 -0.01474 -0.01434 -2.98606 D85 -0.83881 -0.00105 0.00035 -0.01119 -0.01083 -0.84965 D86 1.19033 -0.00056 0.00078 -0.00660 -0.00587 1.18446 D87 -0.93023 -0.00606 -0.00051 -0.01627 -0.01677 -0.94699 D88 1.21781 -0.00758 -0.00066 -0.01444 -0.01511 1.20270 D89 -3.02735 -0.00994 -0.00090 -0.01254 -0.01338 -3.04073 D90 1.08418 0.00288 0.00023 -0.00932 -0.00913 1.07505 D91 -3.05097 0.00136 0.00007 -0.00749 -0.00747 -3.05844 D92 -1.01294 -0.00100 -0.00017 -0.00558 -0.00575 -1.01869 D93 -3.12727 0.00241 0.00038 -0.01255 -0.01219 -3.13946 D94 -0.97923 0.00088 0.00022 -0.01072 -0.01053 -0.98976 D95 1.05879 -0.00147 -0.00002 -0.00881 -0.00880 1.04999 D96 -0.94073 0.00761 0.00045 0.03033 0.03095 -0.90978 D97 1.19236 0.00516 0.00056 0.02316 0.02374 1.21610 D98 -3.06192 0.00241 0.00022 0.02874 0.02895 -3.03297 D99 1.12932 0.00426 0.00027 0.01703 0.01744 1.14677 D100 -3.02078 0.00181 0.00038 0.00986 0.01023 -3.01054 D101 -0.99188 -0.00094 0.00004 0.01544 0.01544 -0.97643 D102 -3.08542 0.00571 -0.00028 0.02482 0.02467 -3.06075 D103 -0.95234 0.00326 -0.00017 0.01764 0.01746 -0.93487 D104 1.07657 0.00051 -0.00051 0.02322 0.02267 1.09924 Item Value Threshold Converged? Maximum Force 0.022152 0.000450 NO RMS Force 0.006234 0.000300 NO Maximum Displacement 0.349868 0.001800 NO RMS Displacement 0.069419 0.001200 NO Predicted change in Energy=-1.163111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.053084 -1.782995 -0.562866 2 16 0 -2.831575 -1.408874 0.321921 3 16 0 -2.389556 1.458095 -1.089933 4 16 0 -1.181172 1.348152 0.514006 5 7 0 1.672516 1.538136 -0.438327 6 7 0 1.584471 -0.252139 1.715829 7 7 0 1.861440 -1.223217 -0.941119 8 6 0 1.077733 2.641737 -1.217101 9 6 0 2.052946 2.007924 0.908767 10 6 0 2.531809 0.865657 1.824418 11 6 0 0.679778 -0.278567 2.870977 12 6 0 2.164893 -1.578844 1.506451 13 6 0 2.831025 -1.631173 0.141146 14 6 0 1.511845 -2.427257 -1.728982 15 6 0 2.461779 -0.251003 -1.889111 16 6 0 2.842011 1.034172 -1.192222 17 1 0 1.822047 3.451591 -1.365830 18 1 0 0.769754 2.252232 -2.202421 19 1 0 0.198853 3.042476 -0.702806 20 1 0 1.144455 2.466965 1.338383 21 1 0 2.835422 2.794876 0.852294 22 1 0 3.551348 0.523028 1.583679 23 1 0 2.579617 1.261610 2.857051 24 1 0 1.202812 -0.590106 3.802058 25 1 0 0.257079 0.728059 3.023388 26 1 0 -0.150081 -0.976432 2.662019 27 1 0 1.325394 -2.301409 1.493413 28 1 0 2.860273 -1.873482 2.323009 29 1 0 3.728532 -0.998879 0.106459 30 1 0 3.176668 -2.659039 -0.058872 31 1 0 1.127657 -3.209819 -1.059589 32 1 0 0.746612 -2.176645 -2.475976 33 1 0 2.417089 -2.803900 -2.241750 34 1 0 1.696046 -0.053809 -2.660586 35 1 0 3.352343 -0.685611 -2.391016 36 1 0 3.694819 0.894276 -0.512200 37 1 0 3.177403 1.762653 -1.952632 38 16 0 -3.829289 -0.036451 -0.816442 39 28 0 0.395402 -0.149037 -0.221070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.021347 0.000000 3 S 3.545224 3.226178 0.000000 4 S 3.313629 3.218993 2.011193 0.000000 5 N 4.298176 5.435962 4.114781 3.014394 0.000000 6 N 3.806924 4.773100 5.156558 3.413809 2.802361 7 N 2.991802 4.863551 5.028175 4.241087 2.813105 8 C 4.954458 5.835986 3.665961 3.126140 1.475870 9 C 5.117049 5.989778 4.902340 3.324253 1.476513 10 C 5.056277 6.016384 5.750152 3.966889 2.512096 11 C 4.130060 4.483847 5.303359 3.415357 3.903516 12 C 3.831335 5.137771 6.058647 4.555042 3.706772 13 C 3.950315 5.669844 6.189798 5.011300 3.423806 14 C 2.890287 4.910051 5.543038 5.151412 4.173241 15 C 4.057116 5.852258 5.205301 4.647942 2.434898 16 C 4.848122 6.360085 5.249711 4.381302 1.479883 17 H 6.025946 6.937494 4.667734 4.120385 2.131651 18 H 4.721645 5.722374 3.442313 3.464455 2.106405 19 H 4.987193 5.481612 3.059410 2.501167 2.122421 20 H 5.148406 5.644833 4.404971 2.709222 2.073228 21 H 6.170904 7.075851 5.732331 4.282579 2.144166 22 H 5.579085 6.787193 6.581556 4.921563 2.940911 23 H 5.844824 6.545180 6.349013 4.431804 3.429113 24 H 5.056146 5.390549 6.405607 4.500168 4.767693 25 H 4.569807 4.626467 4.945405 2.958053 3.826638 26 H 3.444683 3.585175 5.001930 3.328783 4.388287 27 H 3.186565 4.410148 5.882890 4.534469 4.312101 28 H 4.863212 6.051227 7.092833 5.475829 4.546964 29 H 4.891491 6.576437 6.700676 5.457091 3.310654 30 H 4.348824 6.148732 6.999766 5.947818 4.474677 31 H 2.652959 4.563714 5.844752 5.346213 4.819326 32 H 2.655910 4.606639 4.996799 5.008048 4.336924 33 H 3.987857 6.005579 6.526494 6.146643 4.760252 34 H 3.866294 5.588461 4.630869 4.507984 2.733729 35 H 4.894300 6.791464 6.265596 5.755703 3.402919 36 H 5.450957 6.970946 6.137694 5.003439 2.123611 37 H 5.692108 7.165193 5.641634 5.025266 2.146675 38 S 3.289685 2.043244 2.093155 3.271046 5.735169 39 Ni 2.210148 3.506481 3.330734 2.295104 2.127152 6 7 8 9 10 6 N 0.000000 7 N 2.842372 0.000000 8 C 4.151311 3.953256 0.000000 9 C 2.445139 3.728140 2.423236 0.000000 10 C 1.469254 3.530011 3.810463 1.540292 0.000000 11 C 1.467492 4.101313 5.039735 3.311178 2.415482 12 C 1.463173 2.491817 5.139354 3.637948 2.492251 13 C 2.436239 1.509245 4.814211 3.799694 3.026069 14 C 4.074694 1.480762 5.113235 5.188578 4.950783 15 C 3.710157 1.484687 3.276451 3.619118 3.878418 16 C 3.419469 2.473940 2.386957 2.446420 3.037225 17 H 4.823970 4.694227 1.109949 2.703939 4.167553 18 H 4.721051 3.855050 1.103368 3.374279 4.608997 19 H 4.315579 4.584443 1.094312 2.665544 4.070391 20 H 2.780217 4.396322 2.562322 1.104828 2.173745 21 H 3.405125 4.506666 2.719433 1.111194 2.181534 22 H 2.118243 3.504249 4.295586 2.214865 1.102184 23 H 2.141061 4.595241 4.556218 2.151785 1.106977 24 H 2.147611 4.830357 5.970963 3.980404 2.792228 25 H 2.105343 4.700933 4.724128 3.055293 2.575046 26 H 2.104411 4.133972 5.444837 4.102877 3.359673 27 H 2.077522 2.716024 5.642952 4.409251 3.405188 28 H 2.150602 3.474916 6.008080 4.209177 2.803456 29 H 2.782928 2.152621 4.693892 3.534423 2.803573 30 H 3.387894 2.137701 5.817667 4.896899 4.047975 31 H 4.081604 2.121098 5.853888 5.652913 5.186389 32 H 4.687960 2.123124 4.991114 5.538377 5.562006 33 H 4.781963 2.121072 5.700767 5.762986 5.478369 34 H 4.382328 2.086010 3.119604 4.137439 4.653942 35 H 4.492155 2.148026 4.197996 4.453328 4.566135 36 H 3.275966 2.833554 3.224848 2.440308 2.610209 37 H 4.478218 3.416188 2.392155 3.084180 3.935416 38 S 5.980612 5.814496 5.604649 6.461928 6.946331 39 Ni 2.275103 1.954891 3.040736 2.945584 3.126956 11 12 13 14 15 11 C 0.000000 12 C 2.399629 0.000000 13 C 3.729529 1.520042 0.000000 14 C 5.144786 3.407975 2.423089 0.000000 15 C 5.082787 3.658024 2.482570 2.379937 0.000000 16 C 4.786243 3.816959 2.980278 3.746858 1.510598 17 H 5.759288 5.802829 5.396620 5.898217 3.793717 18 H 5.670309 5.511741 4.982166 4.761561 3.037647 19 H 4.902300 5.486595 5.429878 5.717950 4.168351 20 H 3.178477 4.175897 4.590494 5.787669 4.420341 21 H 4.262386 4.472914 4.482819 5.973735 4.114886 22 H 3.247400 2.519145 2.690790 4.882363 3.721096 23 H 2.445757 3.172428 3.975870 5.981603 4.982764 24 H 1.112444 2.678249 4.139707 5.836354 5.838612 25 H 1.102362 3.355989 4.527527 5.840846 5.472834 26 H 1.104240 2.656566 3.958596 4.914039 5.297249 27 H 2.531085 1.107713 2.131846 3.230236 4.115459 28 H 2.756552 1.112265 2.195472 4.306222 4.531356 29 H 4.178075 2.177453 1.098416 3.212912 2.479169 30 H 4.526049 2.154239 1.102716 2.369520 3.107970 31 H 4.923635 3.212552 2.614449 1.099131 3.350012 32 H 5.674247 4.269498 3.389933 1.098358 2.644675 33 H 5.961169 3.951376 2.687903 1.106462 2.577525 34 H 5.628633 4.462034 3.409686 2.556379 1.104720 35 H 5.915815 4.171109 2.752763 2.618980 1.110809 36 H 4.681017 3.540049 2.747889 4.156744 2.174382 37 H 5.802751 4.914879 4.002742 4.514361 2.137981 38 S 5.829869 6.610978 6.915193 5.922533 6.385468 39 Ni 3.107797 2.856531 2.874054 2.951360 2.657569 16 17 18 19 20 16 C 0.000000 17 H 2.629522 0.000000 18 H 2.607379 1.801574 0.000000 19 H 3.355457 1.800482 1.788646 0.000000 20 H 3.367277 2.956584 3.567044 2.322031 0.000000 21 H 2.698178 2.525525 3.727295 3.071016 1.789742 22 H 2.910335 4.501841 5.006192 4.776489 3.103577 23 H 4.064135 4.816914 5.463991 4.638114 2.412245 24 H 5.501644 6.589828 6.657341 5.873447 3.926675 25 H 4.954488 5.397406 5.467634 4.386848 2.578851 26 H 5.277340 6.302400 5.910427 5.253135 3.909581 27 H 4.543001 6.443520 5.890973 5.886389 4.774324 28 H 4.561977 6.560629 6.470804 6.356520 4.770011 29 H 2.570172 5.060534 4.965381 5.426424 4.495238 30 H 3.877664 6.393977 5.874404 6.464464 5.688420 31 H 4.579089 6.704502 5.591794 6.330968 6.162502 32 H 4.043275 5.836611 4.437378 5.539259 6.022519 33 H 4.001608 6.344485 5.317869 6.439645 6.497613 34 H 2.157089 3.738997 2.527005 3.957457 4.759234 35 H 2.157591 4.528714 3.916153 5.166544 5.359284 36 H 1.099674 3.282655 3.641003 4.107660 3.521699 37 H 1.105168 2.243622 2.469586 3.474445 3.931884 38 S 6.767104 6.663773 5.320734 5.071355 5.970637 39 Ni 2.886004 4.038604 3.135600 3.233644 3.136311 21 22 23 24 25 21 H 0.000000 22 H 2.491740 0.000000 23 H 2.536808 1.763871 0.000000 24 H 4.777512 3.417000 2.493487 0.000000 25 H 3.953889 3.600974 2.388834 1.799527 0.000000 26 H 5.139173 4.136638 3.535268 1.810872 1.789318 27 H 5.353815 3.597285 4.015930 2.876357 3.558062 28 H 4.894608 2.601433 3.192612 2.565506 3.746355 29 H 3.968184 2.128327 3.741066 4.494864 4.851987 30 H 5.540023 3.600543 4.922455 4.804516 5.431093 31 H 6.529021 5.176416 6.118981 5.523056 5.738945 32 H 6.336918 5.624552 6.604748 6.491451 6.238587 33 H 6.410491 5.195084 6.523233 6.550036 6.697915 34 H 4.664065 4.667834 5.740675 6.503588 5.915193 35 H 4.785400 4.159160 5.650751 6.556201 6.394912 36 H 2.492526 2.133334 3.567977 5.198683 4.934174 37 H 3.008329 3.765900 4.872520 6.523108 5.861694 38 S 7.430981 7.781221 7.500240 6.852672 5.659256 39 Ni 3.971452 3.697132 4.029336 4.126985 3.363769 26 27 28 29 30 26 H 0.000000 27 H 2.301789 0.000000 28 H 3.159408 1.796442 0.000000 29 H 4.644893 3.065174 2.536119 0.000000 30 H 4.615374 2.442274 2.527956 1.757276 0.000000 31 H 4.524488 2.717006 4.028612 3.607280 2.345898 32 H 5.351969 4.013303 5.252593 4.116789 3.461253 33 H 5.828975 3.923740 4.679649 3.239146 2.315794 34 H 5.708725 4.737594 5.431653 3.560996 3.968423 35 H 6.155056 4.669916 4.886226 2.545002 3.060094 36 H 5.325267 4.455228 4.049118 1.991961 3.619397 37 H 6.314250 5.641078 5.621669 3.488504 4.810165 38 S 5.149741 6.085740 7.614531 7.674547 7.518997 39 Ni 3.048661 2.904658 3.939751 3.455323 3.749914 31 32 33 34 35 31 H 0.000000 32 H 1.794101 0.000000 33 H 1.795804 1.799668 0.000000 34 H 3.584223 2.332797 2.873731 0.000000 35 H 3.618502 3.003371 2.320373 1.793087 0.000000 36 H 4.871709 4.688166 4.277902 3.083752 2.478565 37 H 5.452015 4.658402 4.638435 2.448500 2.493348 38 S 5.890730 5.317270 6.979078 5.824990 7.380823 39 Ni 3.256945 3.052728 3.901110 2.766222 3.706761 36 37 38 39 36 H 0.000000 37 H 1.759729 0.000000 38 S 7.587558 7.322667 0.000000 39 Ni 3.472667 3.793732 4.267923 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.210238 -1.717629 -0.375834 2 16 0 -2.863931 -1.349852 0.726835 3 16 0 -2.548634 1.554439 -0.642072 4 16 0 -1.158914 1.379490 0.801177 5 7 0 1.562976 1.564529 -0.480872 6 7 0 1.704948 -0.291292 1.614122 7 7 0 1.646594 -1.181771 -1.084530 8 6 0 0.896852 2.699196 -1.149453 9 6 0 2.109252 1.987126 0.824152 10 6 0 2.676069 0.810929 1.641329 11 6 0 0.944665 -0.342960 2.868249 12 6 0 2.235047 -1.617736 1.297236 13 6 0 2.732119 -1.635278 -0.139127 14 6 0 1.186202 -2.356136 -1.860134 15 6 0 2.144525 -0.187652 -2.068445 16 6 0 2.625730 1.070285 -1.384383 17 1 0 1.630764 3.504200 -1.362356 18 1 0 0.467055 2.344597 -2.101795 19 1 0 0.092284 3.094258 -0.521665 20 1 0 1.266083 2.443477 1.373199 21 1 0 2.891724 2.765880 0.697532 22 1 0 3.653920 0.463643 1.269833 23 1 0 2.853359 1.173654 2.672055 24 1 0 1.570342 -0.689922 3.720116 25 1 0 0.559246 0.663455 3.100155 26 1 0 0.084809 -1.023767 2.739812 27 1 0 1.388673 -2.329263 1.363638 28 1 0 3.018376 -1.946309 2.015267 29 1 0 3.628935 -1.013178 -0.262535 30 1 0 3.035012 -2.660488 -0.409653 31 1 0 0.872514 -3.154594 -1.172999 32 1 0 0.341157 -2.072898 -2.502056 33 1 0 2.017506 -2.727486 -2.488857 34 1 0 1.295207 0.042973 -2.736186 35 1 0 2.961636 -0.617096 -2.686348 36 1 0 3.551452 0.898738 -0.816146 37 1 0 2.879231 1.818146 -2.157584 38 16 0 -3.968806 0.069679 -0.242201 39 28 0 0.294453 -0.112962 -0.162053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4145590 0.2251755 0.2043819 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3093.9846656086 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54686 LenP2D= 113733. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 4.66D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999756 -0.018870 -0.004465 -0.010554 Ang= -2.53 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+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 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. Inv3: Mode=1 IEnd= 20436300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 998. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2493 231. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 998. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1360 497. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 3 and 4. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 2.07D-02 DF= -1.74D-05 DXR= 9.36D-02 DFR= 8.84D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= -2.93D-02 DF= -4.63D-06 DXR= 6.22D-02 DFR= 3.89D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 2 DX= 1.95D-02 DF= -7.15D-07 DXR= 8.89D-02 DFR= 7.97D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=1.50D-04 Max=3.47D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.11D-04 Max=2.03D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.96D-04 Max=5.79D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.77D-04 Max=2.45D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.63D-05 Max=9.80D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.30D-05 Max=5.85D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.81D-05 Max=4.45D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-05 Max=1.29D-03 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.55D-06 Max=4.25D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.65D-06 Max=4.61D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.19D-06 Max=3.25D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.41D-06 Max=8.88D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.67D-07 Max=4.80D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.11D-07 Max=2.14D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.43D-07 Max=1.54D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.25D-07 Max=6.73D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.20D-08 Max=3.81D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.94D-08 Max=2.37D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.16D-08 Max=1.24D-06 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.24D-08 Max=6.77D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 0 RMS=6.06D-09 Max=2.37D-07 NDo= 1 Linear equations converged to 4.135D-08 4.135D-07 after 20 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -9.06D-04 DF= -2.01D-10 DXR= 9.07D-04 DFR= 8.24D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.55D-06 Max=4.36D-04 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.52D-06 Max=5.15D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.85D-06 Max=3.43D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.84D-06 Max=1.74D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.37D-06 Max=1.53D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.70D-07 Max=3.76D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.97D-07 Max=2.40D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.60D-07 Max=3.02D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.21D-07 Max=1.30D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.36D-08 Max=2.71D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.67D-08 Max=2.85D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.34D-08 Max=1.89D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.33D-08 Max=1.26D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.28D-09 Max=5.21D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.55D-09 Max=2.28D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.44D-09 Max=1.64D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.13D-09 Max=8.53D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.98D-10 Max=5.24D-08 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=4.07D-10 Max=2.47D-08 NDo= 1 Linear equations converged to 3.591D-09 3.591D-08 after 18 iterations. Error on total polarization charges = 0.02152 SCF Done: E(RMN15L) = -4018.68279925 a.u. after 19 cycles Convg = 0.2208D-07 89 Fock formations. S**2 = 0.0000 -V/T = 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54686 LenP2D= 113733. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005670933 -0.000118090 0.004129666 2 16 0.002473508 -0.002313819 0.002741484 3 16 0.003529411 0.005385086 0.002200509 4 16 -0.000778728 -0.013467486 -0.000305676 5 7 0.003588569 -0.000972269 -0.000618535 6 7 -0.006069695 -0.002396044 0.016275387 7 7 0.009176480 -0.006353465 -0.003296247 8 6 0.000704994 0.005698555 -0.004090948 9 6 0.002553314 0.004974837 0.004183135 10 6 0.000242238 0.000336581 -0.003844302 11 6 -0.002114200 0.000333646 -0.000068023 12 6 -0.001340368 0.000905066 -0.001961534 13 6 0.005149879 -0.005878759 -0.001365472 14 6 0.004270842 -0.004257925 -0.002551200 15 6 0.006973521 -0.000811378 -0.006999466 16 6 0.006198715 0.000570599 -0.001947866 17 1 0.000293491 -0.001464174 0.000092024 18 1 -0.000357277 0.000023970 0.000492270 19 1 0.001754002 0.000909018 -0.000632657 20 1 0.000884371 -0.000095115 0.001080865 21 1 -0.001225105 0.000049626 -0.001379529 22 1 0.000083867 0.001597600 -0.001940076 23 1 0.000325667 -0.001689843 -0.000033720 24 1 -0.000232379 0.000208170 -0.000694656 25 1 -0.000429453 -0.000102061 0.000171213 26 1 -0.000436241 0.000125091 0.000216717 27 1 -0.000440747 0.001079259 0.002283734 28 1 0.001926621 -0.000490575 -0.002504902 29 1 -0.000688047 0.001191619 -0.001349619 30 1 0.000324707 0.000209498 -0.000315437 31 1 -0.000234226 0.000172591 0.000101862 32 1 0.000461523 0.000557713 -0.000159306 33 1 -0.000090106 -0.000126300 0.000525735 34 1 -0.000012054 0.000196736 0.000110888 35 1 -0.000744956 -0.001471667 0.000437756 36 1 -0.000548725 -0.000516632 -0.000160386 37 1 -0.000533063 0.000804177 0.001381190 38 16 -0.006207003 -0.002713137 -0.002537330 39 28 -0.022762414 0.019909302 0.002332454 ------------------------------------------------------------------- Cartesian Forces: Max 0.022762414 RMS 0.004284563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031694854 RMS 0.008012232 Search for a local minimum. Step number 5 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -4.94D-03 DEPred=-1.16D-02 R= 4.25D-01 Trust test= 4.25D-01 RLast= 3.51D-01 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00449 0.00508 0.00569 0.00642 Eigenvalues --- 0.00649 0.00748 0.01292 0.01488 0.01727 Eigenvalues --- 0.01779 0.01991 0.02346 0.03162 0.03343 Eigenvalues --- 0.03581 0.03800 0.04169 0.04409 0.04734 Eigenvalues --- 0.04861 0.04931 0.05244 0.05377 0.05475 Eigenvalues --- 0.05703 0.05723 0.06051 0.06058 0.06171 Eigenvalues --- 0.06709 0.07071 0.07284 0.07383 0.07459 Eigenvalues --- 0.07533 0.07566 0.07716 0.07758 0.07866 Eigenvalues --- 0.08406 0.08819 0.09138 0.09242 0.09379 Eigenvalues --- 0.09459 0.09847 0.10906 0.12450 0.12977 Eigenvalues --- 0.13104 0.13877 0.14296 0.14994 0.15471 Eigenvalues --- 0.15922 0.15985 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16065 0.16272 Eigenvalues --- 0.16641 0.17309 0.17763 0.19322 0.20993 Eigenvalues --- 0.21949 0.24722 0.25591 0.27992 0.28364 Eigenvalues --- 0.29114 0.29701 0.29703 0.30619 0.31794 Eigenvalues --- 0.32410 0.32586 0.32657 0.32666 0.32740 Eigenvalues --- 0.32826 0.32888 0.32938 0.33004 0.33093 Eigenvalues --- 0.33112 0.33225 0.33241 0.33266 0.33303 Eigenvalues --- 0.33403 0.33453 0.33556 0.33591 0.33695 Eigenvalues --- 0.33710 0.33719 0.33766 0.33924 0.34315 Eigenvalues --- 0.34627 0.34721 0.35252 0.35703 0.54231 Eigenvalues --- 1.60004 RFO step: Lambda=-2.00553453D-02 EMin= 2.92092192D-03 Quartic linear search produced a step of -0.21925. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.06522730 RMS(Int)= 0.00283520 Iteration 2 RMS(Cart)= 0.00352300 RMS(Int)= 0.00013701 Iteration 3 RMS(Cart)= 0.00001678 RMS(Int)= 0.00013660 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81979 -0.00078 0.00315 -0.01471 -0.01165 3.80814 R2 4.17657 0.00374 -0.00651 0.03100 0.02450 4.20108 R3 3.86117 0.00298 -0.00088 0.00700 0.00586 3.86703 R4 3.80060 -0.00120 0.00295 -0.01299 -0.00983 3.79078 R5 3.95549 0.00563 -0.00093 0.01203 0.01106 3.96655 R6 4.33712 -0.00591 0.03648 -0.18900 -0.15236 4.18475 R7 2.78899 0.00508 0.00008 0.00308 0.00316 2.79215 R8 2.79021 0.01297 0.00084 0.00706 0.00794 2.79815 R9 2.79657 0.01575 0.00082 0.01043 0.01118 2.80776 R10 2.77649 0.00923 0.00322 -0.00760 -0.00444 2.77205 R11 2.77316 0.00169 0.00137 -0.00380 -0.00243 2.77073 R12 2.76500 0.01334 0.00269 0.00272 0.00544 2.77044 R13 4.29932 0.00842 -0.00404 0.03777 0.03373 4.33305 R14 2.85206 -0.01032 -0.00593 0.01602 0.01002 2.86208 R15 2.79823 0.00303 -0.00196 0.01123 0.00928 2.80751 R16 2.80565 0.00423 -0.00293 0.01415 0.01125 2.81691 R17 2.09750 -0.00088 0.00014 -0.00184 -0.00170 2.09580 R18 2.08506 -0.00035 -0.00015 0.00020 0.00005 2.08512 R19 2.06795 -0.00138 0.00014 0.00021 0.00035 2.06830 R20 2.91073 0.00160 0.00010 0.00088 0.00101 2.91174 R21 2.08782 -0.00034 -0.00041 0.00179 0.00138 2.08920 R22 2.09985 -0.00076 0.00013 -0.00126 -0.00114 2.09872 R23 2.08283 -0.00000 -0.00035 0.00151 0.00115 2.08398 R24 2.09188 -0.00062 -0.00034 0.00070 0.00036 2.09225 R25 2.10221 -0.00075 -0.00051 0.00119 0.00068 2.10289 R26 2.08316 0.00010 -0.00026 0.00121 0.00095 2.08411 R27 2.08671 0.00021 -0.00010 0.00060 0.00050 2.08721 R28 2.87246 0.01329 0.00047 0.01007 0.01057 2.88303 R29 2.09327 -0.00040 -0.00015 0.00016 0.00001 2.09329 R30 2.10188 -0.00050 -0.00004 -0.00062 -0.00066 2.10121 R31 2.07571 0.00017 0.00029 -0.00127 -0.00098 2.07473 R32 2.08383 -0.00004 0.00057 -0.00245 -0.00188 2.08195 R33 2.07706 0.00002 0.00034 -0.00175 -0.00141 2.07565 R34 2.07559 -0.00009 0.00041 -0.00175 -0.00134 2.07425 R35 2.09091 -0.00027 0.00079 -0.00365 -0.00286 2.08805 R36 2.85462 0.01337 0.00351 -0.00420 -0.00066 2.85396 R37 2.08762 -0.00004 0.00033 -0.00145 -0.00112 2.08650 R38 2.09912 -0.00022 0.00026 -0.00142 -0.00116 2.09797 R39 2.07808 -0.00046 0.00014 -0.00122 -0.00108 2.07700 R40 2.08847 -0.00058 0.00007 -0.00091 -0.00085 2.08762 A1 1.95208 0.00428 -0.01547 0.06828 0.05271 2.00479 A2 1.88608 0.00151 -0.00029 -0.00042 -0.00103 1.88505 A3 1.84422 -0.00012 -0.00043 0.00479 0.00498 1.84920 A4 1.76498 0.00502 -0.01836 0.08614 0.06820 1.83318 A5 1.92553 0.00243 0.00062 -0.00191 -0.00128 1.92424 A6 1.88001 -0.00192 -0.00028 0.00632 0.00609 1.88610 A7 1.94928 -0.00423 0.00070 -0.00504 -0.00435 1.94493 A8 1.93159 0.01222 0.00200 0.00821 0.01023 1.94182 A9 2.03156 -0.02184 -0.00511 -0.00187 -0.00697 2.02459 A10 1.94489 0.01214 0.00666 -0.02299 -0.01642 1.92847 A11 1.91863 0.00553 -0.00121 0.00905 0.00782 1.92646 A12 1.92704 -0.02738 -0.00724 0.00378 -0.00345 1.92359 A13 1.69773 0.01769 0.00467 0.00297 0.00757 1.70530 A14 1.88959 0.00170 0.00149 0.00301 0.00462 1.89421 A15 1.95531 -0.00675 0.00076 -0.00624 -0.00547 1.94983 A16 1.86313 0.00489 0.00475 -0.00730 -0.00252 1.86061 A17 1.92415 -0.00200 0.00074 -0.00411 -0.00337 1.92078 A18 1.89625 0.00018 0.00018 -0.00002 0.00016 1.89640 A19 1.92784 0.00163 -0.00052 0.00125 0.00073 1.92857 A20 1.90190 0.00041 -0.00051 0.00306 0.00256 1.90446 A21 1.91171 -0.00012 -0.00013 0.00098 0.00085 1.91256 A22 1.90158 -0.00009 0.00023 -0.00111 -0.00088 1.90070 A23 1.96764 -0.01065 0.00036 -0.00625 -0.00593 1.96170 A24 1.84949 0.01152 -0.00094 0.01517 0.01420 1.86369 A25 1.93949 -0.00491 0.00175 -0.01492 -0.01308 1.92641 A26 1.90986 0.00384 0.00031 -0.00578 -0.00540 1.90446 A27 1.91398 0.00267 -0.00124 0.01287 0.01157 1.92555 A28 1.88026 -0.00175 -0.00025 -0.00098 -0.00119 1.87907 A29 1.89632 0.02573 0.00599 -0.01032 -0.00443 1.89189 A30 1.92174 0.00086 -0.00243 0.01690 0.01443 1.93617 A31 1.94864 -0.01569 -0.00181 -0.00581 -0.00747 1.94117 A32 1.96955 -0.02351 -0.00284 -0.01015 -0.01294 1.95661 A33 1.87833 0.00720 0.00086 0.00867 0.00955 1.88788 A34 1.84938 0.00398 -0.00002 0.00058 0.00060 1.84998 A35 1.95413 -0.00035 -0.00090 0.00275 0.00186 1.95599 A36 1.90581 0.00051 -0.00046 0.00304 0.00258 1.90839 A37 1.90258 0.00052 0.00001 0.00090 0.00091 1.90349 A38 1.89684 -0.00008 0.00083 -0.00363 -0.00280 1.89403 A39 1.91212 -0.00007 0.00021 -0.00083 -0.00062 1.91150 A40 1.89135 -0.00055 0.00033 -0.00239 -0.00206 1.88929 A41 1.91090 0.01448 0.00173 0.01295 0.01461 1.92552 A42 1.86765 -0.00798 -0.00208 -0.00305 -0.00533 1.86232 A43 1.96399 0.00054 -0.00054 0.00551 0.00512 1.96912 A44 1.87454 0.01117 -0.00021 0.01264 0.01247 1.88701 A45 1.95660 -0.01950 0.00054 -0.02523 -0.02471 1.93189 A46 1.88563 0.00210 0.00040 -0.00166 -0.00121 1.88442 A47 1.93184 0.02433 -0.00053 0.02003 0.01945 1.95129 A48 1.92483 -0.01192 0.00092 -0.01725 -0.01635 1.90848 A49 1.89996 -0.00446 0.00112 -0.00688 -0.00586 1.89411 A50 1.94617 -0.01058 -0.00166 -0.00597 -0.00751 1.93866 A51 1.90962 -0.00164 -0.00049 0.00698 0.00646 1.91608 A52 1.84910 0.00332 0.00073 0.00230 0.00300 1.85210 A53 1.91496 -0.00008 -0.00031 0.00070 0.00039 1.91535 A54 1.91858 -0.00064 0.00030 -0.00409 -0.00379 1.91479 A55 1.90732 0.00000 0.00250 -0.00906 -0.00656 1.90076 A56 1.91041 0.00043 -0.00062 0.00099 0.00037 1.91078 A57 1.90271 0.00005 -0.00068 0.00377 0.00309 1.90579 A58 1.90974 0.00025 -0.00122 0.00777 0.00655 1.91629 A59 1.94370 -0.00231 0.00105 -0.01228 -0.01129 1.93241 A60 1.85721 -0.00004 0.00149 -0.00914 -0.00771 1.84950 A61 1.93530 0.00050 -0.00046 0.00475 0.00439 1.93969 A62 1.92280 0.00346 0.00068 0.00050 0.00117 1.92396 A63 1.91720 -0.00117 -0.00214 0.01193 0.00975 1.92695 A64 1.88600 -0.00028 -0.00056 0.00402 0.00344 1.88944 A65 1.90268 0.02281 0.00737 -0.01124 -0.00391 1.89877 A66 1.91894 -0.00804 -0.00130 -0.00303 -0.00436 1.91459 A67 1.94536 -0.00681 -0.00393 0.01111 0.00725 1.95261 A68 1.95223 -0.00764 -0.00277 0.00747 0.00470 1.95693 A69 1.89627 -0.00454 -0.00026 -0.00342 -0.00368 1.89259 A70 1.84833 0.00320 0.00049 -0.00015 0.00037 1.84871 A71 1.78905 -0.00307 0.00157 -0.00818 -0.00702 1.78203 A72 1.65249 -0.00640 0.01684 -0.07253 -0.05595 1.59654 A73 2.02716 -0.00878 0.00311 -0.02392 -0.02160 2.00556 A74 1.68697 -0.00685 0.00149 -0.01382 -0.01278 1.67419 D1 1.33543 -0.00087 0.00513 -0.02768 -0.02283 1.31260 D2 -0.25277 0.00379 -0.00479 0.02495 0.01935 -0.23342 D3 1.48861 -0.00867 0.00659 -0.03179 -0.02511 1.46350 D4 -0.87159 -0.00063 -0.00618 0.02417 0.01812 -0.85348 D5 1.56704 0.00268 -0.00435 0.01614 0.01193 1.57897 D6 -0.48205 0.00584 -0.01594 0.08090 0.06497 -0.41709 D7 -1.04310 -0.00528 0.00710 -0.03752 -0.03068 -1.07377 D8 -3.08595 0.00581 0.00023 0.00147 0.00101 -3.08494 D9 1.09515 -0.00161 -0.00020 0.00456 0.00436 1.09951 D10 -3.10497 -0.00219 -0.00027 0.00584 0.00558 -3.09939 D11 -1.02009 -0.00122 -0.00019 0.00522 0.00504 -1.01506 D12 -1.03660 0.00333 -0.00127 0.00788 0.00661 -1.02999 D13 1.04646 0.00275 -0.00133 0.00917 0.00783 1.05429 D14 3.13134 0.00373 -0.00126 0.00855 0.00728 3.13862 D15 3.02767 0.00816 0.00306 -0.01320 -0.01014 3.01754 D16 0.93902 0.00209 0.00309 -0.01236 -0.00927 0.92975 D17 -1.09871 0.00005 0.00303 -0.01225 -0.00918 -1.10788 D18 -1.16512 0.00460 0.00359 -0.00981 -0.00617 -1.17130 D19 3.02941 -0.00147 0.00361 -0.00898 -0.00531 3.02411 D20 0.99168 -0.00351 0.00355 -0.00887 -0.00522 0.98647 D21 -1.78581 -0.00232 -0.00594 0.02975 0.02378 -1.76203 D22 2.35145 -0.00258 -0.00650 0.02978 0.02329 2.37474 D23 0.30731 0.00267 -0.00397 0.02510 0.02117 0.32848 D24 2.38038 -0.00146 -0.00696 0.03106 0.02405 2.40444 D25 0.23445 -0.00171 -0.00752 0.03109 0.02356 0.25802 D26 -1.80968 0.00353 -0.00499 0.02641 0.02144 -1.78825 D27 -1.77151 -0.01306 -0.00417 0.00418 0.00003 -1.77148 D28 2.34655 -0.00147 -0.00300 0.01272 0.00978 2.35633 D29 0.29733 0.00274 -0.00036 0.00482 0.00452 0.30185 D30 2.30481 -0.01347 -0.00004 -0.01423 -0.01425 2.29056 D31 0.13968 -0.00187 0.00113 -0.00569 -0.00449 0.13518 D32 -1.90954 0.00233 0.00376 -0.01359 -0.00976 -1.91930 D33 0.37995 -0.03094 -0.00730 -0.00137 -0.00878 0.37118 D34 -1.78518 -0.01935 -0.00613 0.00717 0.00098 -1.78420 D35 2.44879 -0.01514 -0.00349 -0.00073 -0.00429 2.44450 D36 -1.23737 0.00660 0.00366 -0.01071 -0.00713 -1.24450 D37 0.86407 0.00663 0.00382 -0.01146 -0.00772 0.85635 D38 2.92736 0.00657 0.00397 -0.01206 -0.00818 2.91918 D39 1.03094 -0.00837 -0.00249 0.00049 -0.00191 1.02903 D40 3.13238 -0.00834 -0.00233 -0.00026 -0.00250 3.12988 D41 -1.08752 -0.00841 -0.00219 -0.00086 -0.00296 -1.09047 D42 2.88407 0.00179 -0.00109 0.01026 0.00916 2.89323 D43 -1.29768 0.00182 -0.00093 0.00952 0.00857 -1.28911 D44 0.76561 0.00176 -0.00079 0.00891 0.00811 0.77372 D45 -1.15857 0.01507 -0.00442 0.01617 0.01178 -1.14679 D46 3.09820 -0.00120 -0.00392 -0.00373 -0.00762 3.09058 D47 1.02964 0.00101 -0.00279 -0.00290 -0.00566 1.02399 D48 2.91130 0.01118 -0.00200 -0.00175 -0.00366 2.90764 D49 0.88488 -0.00508 -0.00151 -0.02165 -0.02307 0.86181 D50 -1.18368 -0.00287 -0.00037 -0.02082 -0.02110 -1.20478 D51 0.90678 0.03169 0.00427 -0.01009 -0.00582 0.90096 D52 -1.11964 0.01543 0.00476 -0.02999 -0.02523 -1.14486 D53 3.09499 0.01764 0.00589 -0.02916 -0.02326 3.07173 D54 3.12174 -0.00392 -0.02338 -0.03168 -0.05543 3.06631 D55 -1.44128 -0.01635 -0.00269 -0.12537 -0.12800 -1.56929 D56 -1.00740 0.00074 -0.02143 -0.03464 -0.05623 -1.06362 D57 0.71277 -0.01170 -0.00075 -0.12832 -0.12880 0.58397 D58 0.99040 0.00667 -0.02292 -0.02203 -0.04507 0.94533 D59 2.71056 -0.00577 -0.00224 -0.11571 -0.11764 2.59292 D60 -1.90537 -0.00749 0.00545 -0.01712 -0.01168 -1.91704 D61 2.21582 -0.00259 0.00730 -0.01137 -0.00398 2.21184 D62 0.19414 0.00264 0.00523 -0.00054 0.00468 0.19882 D63 2.32797 -0.01063 -0.00182 -0.00643 -0.00828 2.31968 D64 0.16597 -0.00573 0.00002 -0.00068 -0.00059 0.16538 D65 -1.85571 -0.00049 -0.00204 0.01015 0.00807 -1.84764 D66 0.96315 0.00257 -0.00221 0.00551 0.00333 0.96648 D67 3.06490 0.00264 -0.00297 0.00460 0.00165 3.06655 D68 -1.12215 0.00255 -0.00272 0.00600 0.00331 -1.11884 D69 3.07128 -0.00175 0.00231 -0.00436 -0.00207 3.06920 D70 -1.11017 -0.00168 0.00155 -0.00527 -0.00375 -1.11392 D71 0.98597 -0.00177 0.00180 -0.00387 -0.00209 0.98388 D72 -1.09005 0.00580 0.00257 -0.01239 -0.00966 -1.09971 D73 3.09740 0.00294 0.00019 -0.00034 -0.00010 3.09730 D74 1.05056 0.00303 0.00023 -0.00233 -0.00202 1.04854 D75 3.12752 0.00447 -0.00274 -0.00801 -0.01066 3.11686 D76 1.03179 0.00160 -0.00512 0.00404 -0.00110 1.03069 D77 -1.01506 0.00170 -0.00507 0.00204 -0.00301 -1.01807 D78 -0.81518 -0.01433 0.00474 -0.02765 -0.02286 -0.83805 D79 1.32123 -0.01057 0.00397 -0.02026 -0.01625 1.30498 D80 -2.92785 -0.01446 0.00288 -0.01983 -0.01690 -2.94475 D81 1.23822 -0.00401 0.00399 -0.01639 -0.01237 1.22585 D82 -2.90855 -0.00025 0.00322 -0.00900 -0.00575 -2.91431 D83 -0.87445 -0.00414 0.00213 -0.00857 -0.00641 -0.88085 D84 -2.98606 -0.00229 0.00314 -0.01342 -0.01023 -2.99629 D85 -0.84965 0.00147 0.00238 -0.00603 -0.00362 -0.85326 D86 1.18446 -0.00242 0.00129 -0.00560 -0.00427 1.18019 D87 -0.94699 0.00451 0.00368 0.00535 0.00911 -0.93788 D88 1.20270 -0.00088 0.00331 -0.00672 -0.00343 1.19927 D89 -3.04073 -0.00411 0.00293 -0.00310 -0.00025 -3.04097 D90 1.07505 0.00870 0.00200 0.01537 0.01755 1.09260 D91 -3.05844 0.00331 0.00164 0.00330 0.00501 -3.05344 D92 -1.01869 0.00007 0.00126 0.00691 0.00819 -1.01050 D93 -3.13946 0.00707 0.00267 0.00676 0.00957 -3.12988 D94 -0.98976 0.00168 0.00231 -0.00531 -0.00297 -0.99273 D95 1.04999 -0.00155 0.00193 -0.00170 0.00022 1.05021 D96 -0.90978 0.00071 -0.00679 0.02685 0.02013 -0.88965 D97 1.21610 0.00121 -0.00520 0.02021 0.01502 1.23112 D98 -3.03297 -0.00209 -0.00635 0.02223 0.01591 -3.01706 D99 1.14677 0.00142 -0.00382 0.00818 0.00441 1.15117 D100 -3.01054 0.00193 -0.00224 0.00155 -0.00070 -3.01124 D101 -0.97643 -0.00137 -0.00339 0.00357 0.00019 -0.97625 D102 -3.06075 0.00248 -0.00541 0.02083 0.01550 -3.04525 D103 -0.93487 0.00299 -0.00383 0.01419 0.01039 -0.92448 D104 1.09924 -0.00032 -0.00497 0.01621 0.01128 1.11052 Item Value Threshold Converged? Maximum Force 0.031695 0.000450 NO RMS Force 0.008012 0.000300 NO Maximum Displacement 0.346673 0.001800 NO RMS Displacement 0.064275 0.001200 NO Predicted change in Energy=-9.467327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.039265 -1.741476 -0.595115 2 16 0 -2.831913 -1.553650 0.306045 3 16 0 -2.551446 1.420515 -0.906481 4 16 0 -1.248588 1.194946 0.602058 5 7 0 1.713112 1.533127 -0.451885 6 7 0 1.567576 -0.223607 1.727474 7 7 0 1.863781 -1.204159 -0.970169 8 6 0 1.119939 2.631126 -1.242878 9 6 0 2.077458 2.014327 0.900231 10 6 0 2.538316 0.871768 1.825606 11 6 0 0.658751 -0.233178 2.877999 12 6 0 2.127338 -1.560691 1.507954 13 6 0 2.798949 -1.635975 0.140171 14 6 0 1.500552 -2.400049 -1.773370 15 6 0 2.521849 -0.247212 -1.904629 16 6 0 2.901053 1.025908 -1.186141 17 1 0 1.864800 3.439633 -1.389489 18 1 0 0.818922 2.234211 -2.227424 19 1 0 0.236385 3.033566 -0.737608 20 1 0 1.171684 2.482975 1.327081 21 1 0 2.862385 2.797182 0.833563 22 1 0 3.554203 0.521323 1.577988 23 1 0 2.594858 1.265779 2.858748 24 1 0 1.169224 -0.559645 3.811363 25 1 0 0.257409 0.782010 3.034927 26 1 0 -0.187203 -0.910243 2.663823 27 1 0 1.274460 -2.267532 1.512296 28 1 0 2.833086 -1.869739 2.309680 29 1 0 3.706772 -1.019193 0.111585 30 1 0 3.124912 -2.669386 -0.058818 31 1 0 1.076463 -3.172514 -1.117708 32 1 0 0.762637 -2.122785 -2.537199 33 1 0 2.411067 -2.795372 -2.258750 34 1 0 1.779414 -0.033869 -2.693537 35 1 0 3.414712 -0.703254 -2.381449 36 1 0 3.732952 0.873058 -0.484281 37 1 0 3.264791 1.753741 -1.933377 38 16 0 -3.918072 -0.162842 -0.730024 39 28 0 0.373796 -0.065870 -0.223845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.015181 0.000000 3 S 3.518782 3.224057 0.000000 4 S 3.177988 3.185800 2.005993 0.000000 5 N 4.280083 5.546161 4.290198 3.161777 0.000000 6 N 3.807093 4.810923 5.158217 3.348080 2.803016 7 N 2.976079 4.878566 5.136847 4.232546 2.789992 8 C 4.919492 5.960591 3.880439 3.328111 1.477541 9 C 5.104515 6.097987 5.004356 3.438441 1.480716 10 C 5.048565 6.085316 5.802681 3.992763 2.511040 11 C 4.149788 4.532475 5.230904 3.295055 3.914031 12 C 3.805647 5.102823 6.050463 4.450962 3.685683 13 C 3.909432 5.633906 6.250147 4.960848 3.401878 14 C 2.876226 4.879612 5.636213 5.111205 4.154681 15 C 4.077889 5.937729 5.432857 4.751789 2.436006 16 C 4.851167 6.461241 5.473908 4.521698 1.485801 17 H 5.992371 7.061644 4.879893 4.324126 2.129995 18 H 4.682240 5.839088 3.710306 3.655221 2.107993 19 H 4.944553 5.616602 3.225283 2.716685 2.124543 20 H 5.140926 5.776301 4.469823 2.835912 2.088080 21 H 6.153324 7.185613 5.850857 4.418241 2.137999 22 H 5.562605 6.834166 6.652825 4.947020 2.921257 23 H 5.846332 6.626863 6.378506 4.457549 3.436457 24 H 5.068648 5.411506 6.326332 4.384523 4.780250 25 H 4.607228 4.737722 4.881808 2.890916 3.852416 26 H 3.469529 3.601052 4.875362 3.131970 4.391912 27 H 3.173521 4.339005 5.838641 4.379847 4.300631 28 H 4.842456 6.017198 7.082559 5.382224 4.523282 29 H 4.852420 6.563372 6.793668 5.449639 3.287326 30 H 4.299884 6.071388 7.047472 5.873442 4.450707 31 H 2.607159 4.463540 5.856813 5.238145 4.794966 32 H 2.676554 4.618305 5.118336 4.990721 4.314815 33 H 3.972804 5.967318 6.650479 6.123719 4.742131 34 H 3.906948 5.707150 4.905625 4.641092 2.735850 35 H 4.909868 6.853184 6.502382 5.852423 3.408821 36 H 5.442621 7.043506 6.322311 5.108766 2.125204 37 H 5.703716 7.288597 5.915587 5.206848 2.156663 38 S 3.286003 2.046345 2.099006 3.277831 5.887606 39 Ni 2.223114 3.573632 3.351474 2.214476 2.098228 6 7 8 9 10 6 N 0.000000 7 N 2.885567 0.000000 8 C 4.144016 3.916259 0.000000 9 C 2.439807 3.728633 2.426973 0.000000 10 C 1.466906 3.546947 3.810870 1.540828 0.000000 11 C 1.466207 4.147686 5.039698 3.312941 2.420992 12 C 1.466054 2.517473 5.114025 3.626647 2.487300 13 C 2.455726 1.514549 4.789577 3.797755 3.032721 14 C 4.122778 1.485671 5.073362 5.193041 4.973366 15 C 3.755444 1.490643 3.269265 3.630328 3.894489 16 C 3.439273 2.468962 2.398397 2.451169 3.037426 17 H 4.819038 4.662685 1.109052 2.705465 4.169460 18 H 4.716203 3.807205 1.103397 3.378534 4.608647 19 H 4.296264 4.545417 1.094497 2.666631 4.067226 20 H 2.764531 4.399013 2.574745 1.105558 2.170760 21 H 3.405991 4.501265 2.715750 1.110593 2.190066 22 H 2.126959 3.511114 4.281844 2.206624 1.102793 23 H 2.133861 4.614724 4.567591 2.159586 1.107169 24 H 2.148069 4.874511 5.977357 3.990603 2.804743 25 H 2.106476 4.750378 4.739494 3.064003 2.583225 26 H 2.104155 4.183159 5.432515 4.097811 3.362532 27 H 2.076017 2.764180 5.622429 4.399289 3.398632 28 H 2.156439 3.484244 5.984423 4.200415 2.799478 29 H 2.796464 2.144999 4.674516 3.532544 2.806936 30 H 3.405578 2.137265 5.789416 4.894292 4.054000 31 H 4.127021 2.125102 5.805152 5.654855 5.211173 32 H 4.737324 2.124141 4.939899 5.537181 5.581618 33 H 4.818240 2.119416 5.669735 5.763997 5.490544 34 H 4.430148 2.084873 3.105080 4.147181 4.671057 35 H 4.530477 2.155924 4.204809 4.465750 4.576907 36 H 3.283807 2.836322 3.239461 2.441316 2.600526 37 H 4.493581 3.411711 2.418053 3.083342 3.928816 38 S 6.011267 5.879782 5.783669 6.583630 7.020442 39 Ni 2.292954 2.018107 2.978077 2.914315 3.124830 11 12 13 14 15 11 C 0.000000 12 C 2.407501 0.000000 13 C 3.747531 1.525634 0.000000 14 C 5.199922 3.444483 2.435422 0.000000 15 C 5.132725 3.677851 2.487298 2.386416 0.000000 16 C 4.809412 3.814089 2.975760 3.747454 1.510250 17 H 5.758086 5.785097 5.382777 5.863610 3.780200 18 H 5.672655 5.483273 4.950187 4.706075 3.026816 19 H 4.891077 5.452105 5.398319 5.674072 4.165188 20 H 3.169532 4.158993 4.585030 5.793520 4.440813 21 H 4.268349 4.470587 4.487504 5.971758 4.108770 22 H 3.262352 2.525002 2.700308 4.897294 3.712818 23 H 2.448623 3.167358 3.981519 6.007688 4.998423 24 H 1.112803 2.688079 4.158382 5.889491 5.882157 25 H 1.102864 3.364005 4.548153 5.898358 5.530479 26 H 1.104503 2.667623 3.976507 4.975612 5.352506 27 H 2.526428 1.107720 2.146080 3.296100 4.160895 28 H 2.780117 1.111915 2.182334 4.327605 4.526572 29 H 4.190620 2.176621 1.097898 3.213599 2.462745 30 H 4.543342 2.163130 1.101720 2.377136 3.104453 31 H 4.977937 3.255213 2.628720 1.098384 3.356453 32 H 5.736356 4.305999 3.398803 1.097648 2.648159 33 H 6.001803 3.974041 2.692485 1.104949 2.575033 34 H 5.686618 4.483834 3.411172 2.554070 1.104129 35 H 5.956349 4.185688 2.758206 2.629236 1.110197 36 H 4.688219 3.531307 2.749100 4.166364 2.176962 37 H 5.821394 4.911417 4.000848 4.515762 2.134620 38 S 5.828387 6.596174 6.931503 5.954423 6.546709 39 Ni 3.119395 2.882451 2.911890 3.019768 2.733505 16 17 18 19 20 16 C 0.000000 17 H 2.634623 0.000000 18 H 2.622887 1.802509 0.000000 19 H 3.366352 1.800437 1.788259 0.000000 20 H 3.380835 2.962323 3.580619 2.332569 0.000000 21 H 2.686654 2.519897 3.723214 3.069256 1.789065 22 H 2.884721 4.491829 4.989680 4.762485 3.096357 23 H 4.063547 4.827643 5.473660 4.649865 2.419296 24 H 5.521617 6.597493 6.662979 5.871499 3.928002 25 H 4.986557 5.405749 5.487852 4.393401 2.577968 26 H 5.301719 6.289791 5.901201 5.225207 3.891964 27 H 4.557862 6.429665 5.870154 5.851607 4.755227 28 H 4.539840 6.543001 6.440852 6.330184 4.761500 29 H 2.552589 5.052446 4.939157 5.402737 4.491022 30 H 3.869905 6.377984 5.836583 6.428686 5.681781 31 H 4.578270 6.664520 5.525438 6.274204 6.162031 32 H 4.038867 5.785542 4.368356 5.486659 6.026028 33 H 3.999095 6.318965 5.275662 6.404658 6.500401 34 H 2.157185 3.711206 2.506789 3.951678 4.782177 35 H 2.163934 4.533181 3.923079 5.173761 5.379259 36 H 1.099103 3.301015 3.658259 4.118003 3.526040 37 H 1.104721 2.257880 2.509899 3.498436 3.942520 38 S 6.936976 6.845022 5.516083 5.241812 6.094067 39 Ni 2.916336 3.983763 3.082667 3.144732 3.088464 21 22 23 24 25 21 H 0.000000 22 H 2.492451 0.000000 23 H 2.553064 1.764909 0.000000 24 H 4.796078 3.441596 2.504412 0.000000 25 H 3.961416 3.613790 2.393478 1.798415 0.000000 26 H 5.137590 4.150486 3.537362 1.810984 1.788609 27 H 5.351029 3.602673 4.005081 2.865949 3.557036 28 H 4.894888 2.602415 3.192132 2.596120 3.767210 29 H 3.974790 2.132324 3.742239 4.509844 4.867070 30 H 5.545144 3.611654 4.927339 4.822243 5.450318 31 H 6.529490 5.201001 6.149486 5.579555 5.792538 32 H 6.322741 5.631955 6.629906 6.550799 6.304101 33 H 6.406462 5.198826 6.535711 6.586875 6.742324 34 H 4.650604 4.658760 5.760374 6.554579 5.983098 35 H 4.784811 4.146829 5.657643 6.588912 6.442958 36 H 2.489347 2.099672 3.553214 5.203642 4.946970 37 H 2.984402 3.732599 4.863268 6.537980 5.888349 38 S 7.561821 7.850471 7.572219 6.830976 5.701074 39 Ni 3.938052 3.702213 4.026013 4.142393 3.369279 26 27 28 29 30 26 H 0.000000 27 H 2.303195 0.000000 28 H 3.188761 1.795376 0.000000 29 H 4.657127 3.071886 2.513638 0.000000 30 H 4.634378 2.460500 2.516819 1.758048 0.000000 31 H 4.584179 2.788389 4.065702 3.614758 2.360197 32 H 5.424305 4.084278 5.276649 4.111193 3.467203 33 H 5.876771 3.973824 4.680325 3.232979 2.316279 34 H 5.773813 4.788868 5.432571 3.543202 3.962078 35 H 6.202532 4.710509 4.868847 2.529888 3.056841 36 H 5.334635 4.460247 4.017327 1.984025 3.619342 37 H 6.336191 5.657271 5.596383 3.473669 4.805995 38 S 5.098646 6.034907 7.598120 7.718801 7.505792 39 Ni 3.060443 2.944944 3.964946 3.482824 3.791328 31 32 33 34 35 31 H 0.000000 32 H 1.793147 0.000000 33 H 1.795935 1.802007 0.000000 34 H 3.581685 2.328486 2.865995 0.000000 35 H 3.627906 3.012114 2.323644 1.794346 0.000000 36 H 4.881068 4.691729 4.284099 3.085392 2.487023 37 H 5.451796 4.653260 4.639951 2.445351 2.502013 38 S 5.844125 5.386677 7.023191 6.027716 7.535846 39 Ni 3.308167 3.119889 3.967555 2.841860 3.782683 36 37 38 39 36 H 0.000000 37 H 1.759163 0.000000 38 S 7.724743 7.530927 0.000000 39 Ni 3.497619 3.819860 4.322702 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.224276 -1.642008 -0.362612 2 16 0 -2.914928 -1.338087 0.691086 3 16 0 -2.600296 1.585405 -0.631313 4 16 0 -1.176973 1.331031 0.759175 5 7 0 1.688322 1.487454 -0.568396 6 7 0 1.657080 -0.202915 1.667353 7 7 0 1.654989 -1.266341 -1.015112 8 6 0 1.079992 2.594222 -1.335289 9 6 0 2.198867 1.983513 0.729983 10 6 0 2.685760 0.842591 1.643976 11 6 0 0.858580 -0.135682 2.895214 12 6 0 2.127397 -1.572511 1.438612 13 6 0 2.665796 -1.717672 0.018536 14 6 0 1.160667 -2.461881 -1.745555 15 6 0 2.270876 -0.369204 -2.033858 16 6 0 2.777117 0.900435 -1.391525 17 1 0 1.847316 3.358833 -1.573155 18 1 0 0.670412 2.188426 -2.276065 19 1 0 0.267669 3.054927 -0.764495 20 1 0 1.360510 2.509462 1.222725 21 1 0 3.012121 2.722477 0.568845 22 1 0 3.655965 0.433506 1.316098 23 1 0 2.856528 1.259461 2.655352 24 1 0 1.435952 -0.464264 3.787966 25 1 0 0.524124 0.902710 3.057045 26 1 0 -0.035963 -0.773052 2.779116 27 1 0 1.244594 -2.233648 1.541563 28 1 0 2.887730 -1.897243 2.182117 29 1 0 3.596556 -1.149923 -0.110798 30 1 0 2.920516 -2.771409 -0.177785 31 1 0 0.760967 -3.194171 -1.031104 32 1 0 0.370255 -2.166235 -2.447461 33 1 0 2.001984 -2.916375 -2.299208 34 1 0 1.470498 -0.137778 -2.758385 35 1 0 3.092420 -0.883175 -2.575555 36 1 0 3.661457 0.722513 -0.763581 37 1 0 3.106163 1.588963 -2.190315 38 16 0 -4.021596 0.080383 -0.283982 39 28 0 0.298153 -0.033280 -0.171717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4188249 0.2196305 0.2012074 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3084.5288809196 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54615 LenP2D= 113501. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 4.78D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999656 0.023209 0.008238 0.008973 Ang= 3.00 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+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 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. Inv3: Mode=1 IEnd= 20972208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2510. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 678 13. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2510. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2422 2046. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 3 and 4. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 5 DX= 2.19D-01 DF= -2.00D-05 DXR= 7.27D-02 DFR= 5.31D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 4 and 5. Minimum is close to point 5 DX= -1.18D-01 DF= -1.21D-06 DXR= 4.76D-02 DFR= 2.99D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Accept linear search using points 4 and 5. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 4 DX= 9.72D-04 DF= -2.16D-10 DXR= 3.23D-03 DFR= 1.04D-05 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=1.18D-04 Max=2.03D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.46D-04 Max=2.04D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.56D-04 Max=5.69D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.21D-05 Max=9.62D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.62D-05 Max=6.53D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.41D-05 Max=2.69D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.94D-05 Max=1.42D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.79D-06 Max=5.73D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.53D-06 Max=3.59D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.37D-06 Max=2.52D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.36D-06 Max=2.73D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.60D-07 Max=6.16D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.64D-07 Max=2.04D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.18D-07 Max=1.91D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.11D-07 Max=1.45D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.11D-07 Max=7.13D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.37D-08 Max=3.82D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.59D-08 Max=1.46D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.04D-08 Max=4.51D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=5.54D-09 Max=3.00D-07 NDo= 1 Linear equations converged to 4.135D-08 4.135D-07 after 19 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -4.59D-03 DF= -5.31D-09 DXR= 4.61D-03 DFR= 2.13D-05 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=4.24D-06 Max=8.55D-04 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=8.45D-06 Max=1.19D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.39D-06 Max=8.24D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.85D-06 Max=1.32D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.32D-06 Max=1.55D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.02D-07 Max=4.37D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.34D-07 Max=1.90D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.21D-07 Max=1.23D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.34D-07 Max=1.09D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.30D-08 Max=3.98D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.88D-08 Max=2.28D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.11D-08 Max=1.47D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.27D-08 Max=7.60D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.64D-09 Max=4.62D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.34D-09 Max=2.24D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.08D-09 Max=8.33D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.12D-09 Max=5.98D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=5.01D-10 Max=1.68D-08 NDo= 1 Linear equations converged to 4.173D-09 4.173D-08 after 17 iterations. Accept linear search using points 2 and 3. Minimum is close to point 2 DX= 3.72D-04 DF= 0.00D+00 DXR= 3.72D-04 DFR= 0.00D+00 which will be used. Error on total polarization charges = 0.02153 SCF Done: E(RMN15L) = -4018.68790715 a.u. after 19 cycles Convg = 0.9953D-07 91 Fock formations. S**2 = 0.0000 -V/T = 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54615 LenP2D= 113501. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003948571 0.000003798 0.002788509 2 16 0.001844780 -0.000254634 0.003902921 3 16 0.003378342 0.006065448 0.000355712 4 16 0.003363641 0.002577470 -0.000604391 5 7 0.000023396 0.002194321 0.001742693 6 7 -0.002834145 -0.005809784 0.012017568 7 7 0.007054204 -0.002533293 -0.000385688 8 6 0.000609786 0.002738807 -0.003283497 9 6 0.002942629 0.005326345 0.003309418 10 6 0.000252776 0.002727033 -0.003257212 11 6 -0.000657834 -0.000315226 0.001452387 12 6 -0.002546575 0.000480312 -0.003704139 13 6 0.001034053 -0.002153978 -0.004033858 14 6 0.005526620 -0.000656297 0.000846282 15 6 0.002534336 -0.003826786 -0.001707059 16 6 0.003169418 0.001050623 -0.001233179 17 1 -0.000396463 -0.000233627 -0.000043365 18 1 0.000057236 0.000378513 0.000589652 19 1 -0.000819047 -0.000103279 0.001200733 20 1 -0.000030010 -0.000725270 -0.000676971 21 1 -0.000522773 0.000045227 -0.000091399 22 1 -0.000854611 0.000053611 -0.000946327 23 1 0.000614431 -0.000595455 -0.000588617 24 1 -0.000154197 0.000167631 -0.000806744 25 1 0.000003193 -0.000383524 -0.000146298 26 1 0.000002232 0.000075012 0.000196487 27 1 0.000270611 0.000743850 0.001271092 28 1 0.001340672 -0.000022720 -0.001135490 29 1 0.000258070 0.000392139 -0.000436817 30 1 0.000430604 -0.000674879 0.000791463 31 1 0.000338613 -0.000132811 -0.000145041 32 1 0.000220360 0.000299465 -0.000710253 33 1 0.000302272 -0.000626166 -0.000419676 34 1 0.000196293 0.000599296 -0.000534115 35 1 -0.000707620 -0.001185863 0.000671562 36 1 -0.000488648 -0.000804805 -0.000465592 37 1 -0.001417083 0.002388036 0.001788924 38 16 -0.005911162 -0.003706852 -0.002620547 39 28 -0.014479831 -0.003561686 -0.004949128 ------------------------------------------------------------------- Cartesian Forces: Max 0.014479831 RMS 0.002759430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019082617 RMS 0.004303226 Search for a local minimum. Step number 6 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -5.11D-03 DEPred=-9.47D-03 R= 5.40D-01 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 4.2426D-01 1.0168D+00 Trust test= 5.40D-01 RLast= 3.39D-01 DXMaxT set to 4.24D-01 ITU= 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00420 0.00486 0.00546 0.00638 0.00649 Eigenvalues --- 0.00748 0.00870 0.01259 0.01598 0.01706 Eigenvalues --- 0.01981 0.02288 0.02529 0.03142 0.03342 Eigenvalues --- 0.03593 0.03812 0.04127 0.04446 0.04747 Eigenvalues --- 0.04894 0.05095 0.05304 0.05422 0.05553 Eigenvalues --- 0.05684 0.05920 0.06034 0.06058 0.06159 Eigenvalues --- 0.06795 0.06971 0.07298 0.07444 0.07473 Eigenvalues --- 0.07562 0.07578 0.07693 0.07906 0.07989 Eigenvalues --- 0.08569 0.08871 0.09181 0.09342 0.09355 Eigenvalues --- 0.09392 0.10468 0.10797 0.12587 0.12939 Eigenvalues --- 0.13575 0.14111 0.14531 0.15041 0.15383 Eigenvalues --- 0.15949 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16029 0.16088 0.16461 Eigenvalues --- 0.17017 0.17282 0.18270 0.19488 0.21670 Eigenvalues --- 0.22346 0.24762 0.25499 0.27985 0.28357 Eigenvalues --- 0.29158 0.29438 0.29801 0.30646 0.31066 Eigenvalues --- 0.32407 0.32600 0.32655 0.32669 0.32800 Eigenvalues --- 0.32861 0.32923 0.32948 0.33013 0.33059 Eigenvalues --- 0.33131 0.33170 0.33245 0.33261 0.33297 Eigenvalues --- 0.33308 0.33456 0.33558 0.33583 0.33654 Eigenvalues --- 0.33703 0.33721 0.33770 0.33973 0.34599 Eigenvalues --- 0.34686 0.34822 0.35077 0.35745 0.43554 Eigenvalues --- 1.15001 RFO step: Lambda=-1.37647964D-02 EMin= 4.20301971D-03 Quartic linear search produced a step of -0.09173. Iteration 1 RMS(Cart)= 0.10738104 RMS(Int)= 0.00569359 Iteration 2 RMS(Cart)= 0.00789525 RMS(Int)= 0.00031653 Iteration 3 RMS(Cart)= 0.00006144 RMS(Int)= 0.00031513 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00031513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80814 0.00105 0.00107 -0.01845 -0.01746 3.79068 R2 4.20108 0.00105 -0.00225 0.02044 0.01841 4.21948 R3 3.86703 0.00349 -0.00054 0.01977 0.01884 3.88587 R4 3.79078 0.00013 0.00090 -0.01109 -0.00996 3.78082 R5 3.96655 0.00639 -0.00101 0.04352 0.04226 4.00880 R6 4.18475 -0.00044 0.01398 -0.22357 -0.20934 3.97541 R7 2.79215 0.00311 -0.00029 0.01392 0.01363 2.80578 R8 2.79815 0.00302 -0.00073 0.01618 0.01553 2.81368 R9 2.80776 0.00721 -0.00103 0.03131 0.03036 2.83811 R10 2.77205 0.00791 0.00041 0.01539 0.01605 2.78810 R11 2.77073 0.00105 0.00022 0.00046 0.00068 2.77141 R12 2.77044 0.00673 -0.00050 0.01152 0.01119 2.78163 R13 4.33305 0.00925 -0.00309 0.12438 0.12128 4.45434 R14 2.86208 -0.00915 -0.00092 0.00907 0.00798 2.87006 R15 2.80751 -0.00044 -0.00085 0.01279 0.01194 2.81945 R16 2.81691 0.00062 -0.00103 0.02121 0.01985 2.83676 R17 2.09580 -0.00043 0.00016 -0.00487 -0.00471 2.09109 R18 2.08512 -0.00068 -0.00001 -0.00156 -0.00157 2.08355 R19 2.06830 0.00118 -0.00003 0.00364 0.00361 2.07191 R20 2.91174 0.00193 -0.00009 0.00354 0.00373 2.91547 R21 2.08920 -0.00054 -0.00013 0.00077 0.00065 2.08985 R22 2.09872 -0.00034 0.00010 -0.00365 -0.00354 2.09517 R23 2.08398 -0.00059 -0.00011 -0.00027 -0.00038 2.08360 R24 2.09225 -0.00073 -0.00003 -0.00174 -0.00177 2.09048 R25 2.10289 -0.00080 -0.00006 -0.00191 -0.00197 2.10092 R26 2.08411 -0.00038 -0.00009 0.00054 0.00045 2.08456 R27 2.08721 -0.00008 -0.00005 0.00047 0.00043 2.08764 R28 2.88303 0.00812 -0.00097 0.02260 0.02143 2.90446 R29 2.09329 -0.00068 -0.00000 -0.00189 -0.00190 2.09139 R30 2.10121 0.00004 0.00006 -0.00178 -0.00172 2.09950 R31 2.07473 0.00045 0.00009 -0.00027 -0.00018 2.07455 R32 2.08195 0.00062 0.00017 -0.00146 -0.00129 2.08066 R33 2.07565 -0.00013 0.00013 -0.00106 -0.00094 2.07471 R34 2.07425 0.00042 0.00012 0.00121 0.00133 2.07558 R35 2.08805 0.00066 0.00026 -0.00359 -0.00332 2.08473 R36 2.85396 0.00848 0.00006 0.01569 0.01560 2.86956 R37 2.08650 0.00036 0.00010 -0.00069 -0.00059 2.08592 R38 2.09797 -0.00037 0.00011 -0.00289 -0.00278 2.09518 R39 2.07700 -0.00055 0.00010 -0.00344 -0.00334 2.07367 R40 2.08762 -0.00010 0.00008 -0.00212 -0.00204 2.08558 A1 2.00479 -0.00242 -0.00484 0.04690 0.04212 2.04691 A2 1.88505 0.00102 0.00009 -0.00781 -0.00884 1.87620 A3 1.84920 -0.00181 -0.00046 0.01279 0.01171 1.86091 A4 1.83318 0.00068 -0.00626 0.09460 0.08882 1.92200 A5 1.92424 0.00205 0.00012 -0.00646 -0.00626 1.91798 A6 1.88610 0.00266 -0.00056 0.01301 0.01220 1.89830 A7 1.94493 -0.00634 0.00040 -0.00362 -0.00311 1.94183 A8 1.94182 0.00251 -0.00094 0.02329 0.02233 1.96415 A9 2.02459 -0.01049 0.00064 -0.02605 -0.02532 1.99928 A10 1.92847 0.00704 0.00151 0.00286 0.00389 1.93236 A11 1.92646 0.00567 -0.00072 0.01810 0.01729 1.94375 A12 1.92359 -0.01229 0.00032 -0.00483 -0.00439 1.91919 A13 1.70530 0.00734 -0.00069 -0.01847 -0.01925 1.68605 A14 1.89421 -0.00265 -0.00042 0.01318 0.01303 1.90724 A15 1.94983 0.00105 0.00050 -0.01534 -0.01537 1.93446 A16 1.86061 0.00119 0.00023 0.00619 0.00672 1.86733 A17 1.92078 0.00047 0.00031 -0.00333 -0.00302 1.91776 A18 1.89640 0.00046 -0.00001 0.00193 0.00191 1.89832 A19 1.92857 -0.00145 -0.00007 -0.00687 -0.00695 1.92162 A20 1.90446 -0.00011 -0.00023 0.00506 0.00483 1.90929 A21 1.91256 0.00034 -0.00008 0.00337 0.00327 1.91584 A22 1.90070 0.00031 0.00008 -0.00000 0.00008 1.90078 A23 1.96170 -0.00521 0.00054 -0.02067 -0.01956 1.94214 A24 1.86369 0.00451 -0.00130 0.02780 0.02656 1.89025 A25 1.92641 -0.00169 0.00120 -0.02637 -0.02540 1.90101 A26 1.90446 0.00119 0.00050 0.00024 0.00043 1.90488 A27 1.92555 0.00211 -0.00106 0.02000 0.01863 1.94418 A28 1.87907 -0.00064 0.00011 0.00025 0.00050 1.87957 A29 1.89189 0.01208 0.00041 0.04587 0.04643 1.93832 A30 1.93617 -0.00040 -0.00132 0.00975 0.00887 1.94504 A31 1.94117 -0.00681 0.00069 -0.02479 -0.02451 1.91666 A32 1.95661 -0.00757 0.00119 -0.03630 -0.03537 1.92125 A33 1.88788 0.00008 -0.00088 0.00575 0.00486 1.89274 A34 1.84998 0.00202 -0.00005 -0.00282 -0.00298 1.84700 A35 1.95599 -0.00044 -0.00017 -0.00042 -0.00059 1.95540 A36 1.90839 0.00006 -0.00024 0.00449 0.00425 1.91263 A37 1.90349 0.00032 -0.00008 0.00318 0.00309 1.90658 A38 1.89403 0.00019 0.00026 -0.00303 -0.00278 1.89126 A39 1.91150 0.00001 0.00006 -0.00056 -0.00051 1.91099 A40 1.88929 -0.00015 0.00019 -0.00380 -0.00362 1.88567 A41 1.92552 0.00414 -0.00134 0.02539 0.02424 1.94975 A42 1.86232 -0.00250 0.00049 -0.02328 -0.02315 1.83917 A43 1.96912 0.00065 -0.00047 0.02160 0.02139 1.99051 A44 1.88701 0.00858 -0.00114 0.02403 0.02298 1.90999 A45 1.93189 -0.01079 0.00227 -0.04847 -0.04628 1.88562 A46 1.88442 0.00063 0.00011 0.00180 0.00218 1.88660 A47 1.95129 0.01401 -0.00178 0.01609 0.01416 1.96545 A48 1.90848 -0.00565 0.00150 -0.03210 -0.03055 1.87792 A49 1.89411 -0.00289 0.00054 0.01082 0.01136 1.90547 A50 1.93866 -0.00729 0.00069 0.00183 0.00253 1.94119 A51 1.91608 -0.00064 -0.00059 -0.00161 -0.00227 1.91380 A52 1.85210 0.00184 -0.00027 0.00449 0.00426 1.85636 A53 1.91535 0.00025 -0.00004 -0.00318 -0.00327 1.91208 A54 1.91479 -0.00018 0.00035 -0.01454 -0.01424 1.90055 A55 1.90076 0.00052 0.00060 0.00180 0.00241 1.90317 A56 1.91078 0.00029 -0.00003 -0.00566 -0.00580 1.90498 A57 1.90579 -0.00046 -0.00028 0.00700 0.00671 1.91250 A58 1.91629 -0.00043 -0.00060 0.01475 0.01416 1.93045 A59 1.93241 -0.00042 0.00104 -0.01443 -0.01417 1.91824 A60 1.84950 -0.00028 0.00071 -0.00412 -0.00335 1.84614 A61 1.93969 0.00007 -0.00040 -0.00337 -0.00351 1.93617 A62 1.92396 0.00145 -0.00011 -0.01094 -0.01093 1.91304 A63 1.92695 -0.00070 -0.00089 0.02748 0.02674 1.95369 A64 1.88944 -0.00005 -0.00032 0.00415 0.00376 1.89320 A65 1.89877 0.01437 0.00036 -0.00194 -0.00145 1.89732 A66 1.91459 -0.00493 0.00040 -0.00070 -0.00030 1.91429 A67 1.95261 -0.00555 -0.00067 -0.01180 -0.01254 1.94007 A68 1.95693 -0.00603 -0.00043 -0.00109 -0.00163 1.95530 A69 1.89259 -0.00064 0.00034 0.01279 0.01316 1.90575 A70 1.84871 0.00212 -0.00003 0.00273 0.00267 1.85138 A71 1.78203 -0.00110 0.00064 -0.00963 -0.01107 1.77096 A72 1.59654 0.00072 0.00513 -0.04796 -0.04376 1.55278 A73 2.00556 -0.00612 0.00198 -0.06009 -0.05885 1.94671 A74 1.67419 -0.00323 0.00117 -0.01741 -0.01756 1.65663 D1 1.31260 0.00069 0.00209 -0.02190 -0.02053 1.29208 D2 -0.23342 0.00132 -0.00178 0.03525 0.03220 -0.20122 D3 1.46350 -0.00244 0.00230 -0.01171 -0.00875 1.45475 D4 -0.85348 -0.00306 -0.00166 -0.02868 -0.02986 -0.88334 D5 1.57897 -0.00012 -0.00109 -0.02960 -0.03098 1.54799 D6 -0.41709 0.00215 -0.00596 0.13519 0.12934 -0.28775 D7 -1.07377 -0.00305 0.00281 -0.04865 -0.04590 -1.11968 D8 -3.08494 0.00328 -0.00009 0.01938 0.01870 -3.06624 D9 1.09951 -0.00259 -0.00040 0.00879 0.00839 1.10790 D10 -3.09939 -0.00216 -0.00051 0.01416 0.01364 -3.08575 D11 -1.01506 -0.00237 -0.00046 0.01124 0.01077 -1.00429 D12 -1.02999 0.00224 -0.00061 0.00890 0.00831 -1.02168 D13 1.05429 0.00267 -0.00072 0.01428 0.01357 1.06785 D14 3.13862 0.00246 -0.00067 0.01136 0.01069 -3.13387 D15 3.01754 0.00050 0.00093 0.01534 0.01582 3.03336 D16 0.92975 -0.00085 0.00085 0.00912 0.00984 0.93959 D17 -1.10788 -0.00176 0.00084 0.00688 0.00796 -1.09992 D18 -1.17130 0.00108 0.00057 0.02502 0.02494 -1.14636 D19 3.02411 -0.00026 0.00049 0.01880 0.01896 3.04306 D20 0.98647 -0.00118 0.00048 0.01656 0.01708 1.00355 D21 -1.76203 -0.00259 -0.00218 0.00069 -0.00161 -1.76363 D22 2.37474 -0.00128 -0.00214 0.00374 0.00154 2.37628 D23 0.32848 0.00262 -0.00194 0.00800 0.00601 0.33448 D24 2.40444 -0.00295 -0.00221 0.00240 0.00009 2.40452 D25 0.25802 -0.00165 -0.00216 0.00545 0.00324 0.26125 D26 -1.78825 0.00225 -0.00197 0.00970 0.00770 -1.78055 D27 -1.77148 -0.00064 -0.00000 0.00635 0.00665 -1.76483 D28 2.35633 0.00091 -0.00090 0.01436 0.01311 2.36943 D29 0.30185 0.00298 -0.00041 0.02741 0.02672 0.32856 D30 2.29056 -0.00188 0.00131 -0.01787 -0.01591 2.27466 D31 0.13518 -0.00033 0.00041 -0.00986 -0.00945 0.12573 D32 -1.91930 0.00173 0.00090 0.00319 0.00416 -1.91514 D33 0.37118 -0.00965 0.00081 0.01837 0.01969 0.39086 D34 -1.78420 -0.00810 -0.00009 0.02638 0.02614 -1.75806 D35 2.44450 -0.00604 0.00039 0.03942 0.03975 2.48425 D36 -1.24450 0.00318 0.00065 0.00686 0.00725 -1.23725 D37 0.85635 0.00319 0.00071 0.00581 0.00625 0.86260 D38 2.91918 0.00323 0.00075 0.00567 0.00615 2.92534 D39 1.02903 -0.00423 0.00018 0.00567 0.00609 1.03512 D40 3.12988 -0.00422 0.00023 0.00462 0.00509 3.13497 D41 -1.09047 -0.00418 0.00027 0.00448 0.00499 -1.08548 D42 2.89323 0.00109 -0.00084 -0.00948 -0.01029 2.88294 D43 -1.28911 0.00109 -0.00079 -0.01053 -0.01129 -1.30040 D44 0.77372 0.00114 -0.00074 -0.01067 -0.01139 0.76234 D45 -1.14679 0.01045 -0.00108 0.03749 0.03598 -1.11081 D46 3.09058 -0.00052 0.00070 0.00878 0.00928 3.09986 D47 1.02399 -0.00006 0.00052 0.00921 0.00960 1.03359 D48 2.90764 0.01069 0.00034 0.01063 0.01083 2.91846 D49 0.86181 -0.00028 0.00212 -0.01808 -0.01587 0.84594 D50 -1.20478 0.00018 0.00194 -0.01765 -0.01555 -1.22033 D51 0.90096 0.01908 0.00053 0.01891 0.01950 0.92046 D52 -1.14486 0.00811 0.00231 -0.00979 -0.00720 -1.15207 D53 3.07173 0.00857 0.00213 -0.00937 -0.00688 3.06485 D54 3.06631 0.00611 0.00508 0.16120 0.16588 -3.05100 D55 -1.56929 0.00452 0.01174 0.09125 0.10361 -1.46568 D56 -1.06362 0.00566 0.00516 0.18940 0.19400 -0.86963 D57 0.58397 0.00407 0.01182 0.11944 0.13172 0.71570 D58 0.94533 0.01146 0.00413 0.19931 0.20287 1.14820 D59 2.59292 0.00988 0.01079 0.12936 0.14060 2.73352 D60 -1.91704 -0.00679 0.00107 0.01689 0.01781 -1.89923 D61 2.21184 -0.00306 0.00037 0.02636 0.02674 2.23858 D62 0.19882 -0.00064 -0.00043 0.03235 0.03201 0.23083 D63 2.31968 -0.00720 0.00076 0.01006 0.01059 2.33028 D64 0.16538 -0.00348 0.00005 0.01954 0.01953 0.18491 D65 -1.84764 -0.00106 -0.00074 0.02552 0.02480 -1.82284 D66 0.96648 -0.00026 -0.00031 0.01471 0.01449 0.98097 D67 3.06655 0.00014 -0.00015 -0.00334 -0.00331 3.06323 D68 -1.11884 -0.00017 -0.00030 0.00700 0.00682 -1.11203 D69 3.06920 0.00021 0.00019 0.00717 0.00719 3.07639 D70 -1.11392 0.00061 0.00034 -0.01089 -0.01062 -1.12453 D71 0.98388 0.00030 0.00019 -0.00055 -0.00049 0.98339 D72 -1.09971 0.00182 0.00089 -0.03871 -0.03759 -1.13730 D73 3.09730 0.00048 0.00001 -0.01529 -0.01515 3.08215 D74 1.04854 0.00067 0.00019 -0.01607 -0.01585 1.03269 D75 3.11686 0.00372 0.00098 -0.04996 -0.04887 3.06799 D76 1.03069 0.00238 0.00010 -0.02654 -0.02643 1.00426 D77 -1.01807 0.00257 0.00028 -0.02732 -0.02713 -1.04521 D78 -0.83805 -0.00668 0.00210 -0.06302 -0.06091 -0.89896 D79 1.30498 -0.00373 0.00149 -0.04257 -0.04139 1.26359 D80 -2.94475 -0.00552 0.00155 -0.06312 -0.06177 -3.00652 D81 1.22585 -0.00349 0.00113 -0.04098 -0.03973 1.18612 D82 -2.91431 -0.00054 0.00053 -0.02054 -0.02021 -2.93452 D83 -0.88085 -0.00233 0.00059 -0.04108 -0.04059 -0.92144 D84 -2.99629 -0.00230 0.00094 -0.02873 -0.02766 -3.02395 D85 -0.85326 0.00065 0.00033 -0.00828 -0.00815 -0.86141 D86 1.18019 -0.00114 0.00039 -0.02883 -0.02852 1.15167 D87 -0.93788 0.00041 -0.00084 0.04579 0.04483 -0.89306 D88 1.19927 -0.00216 0.00031 0.01712 0.01721 1.21648 D89 -3.04097 -0.00467 0.00002 0.02274 0.02257 -3.01841 D90 1.09260 0.00461 -0.00161 0.04562 0.04426 1.13686 D91 -3.05344 0.00204 -0.00046 0.01694 0.01665 -3.03679 D92 -1.01050 -0.00047 -0.00075 0.02257 0.02200 -0.98849 D93 -3.12988 0.00438 -0.00088 0.03454 0.03378 -3.09611 D94 -0.99273 0.00181 0.00027 0.00586 0.00617 -0.98657 D95 1.05021 -0.00070 -0.00002 0.01149 0.01152 1.06173 D96 -0.88965 0.00123 -0.00185 0.01160 0.00956 -0.88009 D97 1.23112 0.00096 -0.00138 0.00868 0.00714 1.23826 D98 -3.01706 -0.00032 -0.00146 0.01935 0.01772 -2.99934 D99 1.15117 0.00151 -0.00040 -0.00890 -0.00934 1.14183 D100 -3.01124 0.00125 0.00006 -0.01182 -0.01176 -3.02301 D101 -0.97625 -0.00003 -0.00002 -0.00115 -0.00117 -0.97742 D102 -3.04525 0.00192 -0.00142 0.00672 0.00536 -3.03989 D103 -0.92448 0.00166 -0.00095 0.00380 0.00294 -0.92155 D104 1.11052 0.00038 -0.00103 0.01447 0.01352 1.12404 Item Value Threshold Converged? Maximum Force 0.019083 0.000450 NO RMS Force 0.004303 0.000300 NO Maximum Displacement 0.602647 0.001800 NO RMS Displacement 0.106106 0.001200 NO Predicted change in Energy=-9.106442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.295930 -1.783835 -0.300760 2 16 0 -3.029857 -1.383379 0.624952 3 16 0 -2.597811 1.437501 -0.897975 4 16 0 -1.162608 1.154666 0.466977 5 7 0 1.726300 1.539272 -0.497824 6 7 0 1.523689 -0.262759 1.734478 7 7 0 1.933305 -1.192878 -1.004727 8 6 0 1.149295 2.640943 -1.308926 9 6 0 2.014857 2.022512 0.880631 10 6 0 2.471067 0.866669 1.795035 11 6 0 0.620077 -0.301013 2.888966 12 6 0 2.149631 -1.574152 1.499630 13 6 0 2.841693 -1.636545 0.128702 14 6 0 1.553440 -2.379887 -1.824935 15 6 0 2.646339 -0.238569 -1.918138 16 6 0 2.972848 1.043769 -1.173245 17 1 0 1.889244 3.456701 -1.416114 18 1 0 0.889652 2.248784 -2.306146 19 1 0 0.240579 3.025023 -0.830569 20 1 0 1.090510 2.468013 1.293094 21 1 0 2.780285 2.822897 0.828120 22 1 0 3.492420 0.550957 1.525079 23 1 0 2.536737 1.245872 2.832167 24 1 0 1.147805 -0.595479 3.822135 25 1 0 0.173434 0.695922 3.042155 26 1 0 -0.198249 -1.015205 2.687218 27 1 0 1.318867 -2.304864 1.526338 28 1 0 2.891521 -1.866732 2.273148 29 1 0 3.736036 -1.000312 0.105701 30 1 0 3.186840 -2.663902 -0.065461 31 1 0 1.086198 -3.136854 -1.181469 32 1 0 0.833698 -2.065932 -2.592906 33 1 0 2.460455 -2.800195 -2.291510 34 1 0 1.938634 -0.021415 -2.736928 35 1 0 3.552359 -0.707711 -2.352075 36 1 0 3.763802 0.896334 -0.427053 37 1 0 3.361982 1.789397 -1.887830 38 16 0 -4.066502 -0.053667 -0.552191 39 28 0 0.274477 -0.196995 -0.263327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.005944 0.000000 3 S 3.525417 3.234708 0.000000 4 S 3.040064 3.154878 2.000724 0.000000 5 N 4.496193 5.694168 4.343778 3.069943 0.000000 6 N 3.795539 4.818881 5.177591 3.291177 2.876029 7 N 3.357493 5.227344 5.240353 4.154703 2.786476 8 C 5.155016 6.115584 3.957014 3.272269 1.484756 9 C 5.181243 6.092176 4.978191 3.319722 1.488934 10 C 5.060414 6.057390 5.768160 3.879468 2.502853 11 C 4.005520 4.429367 5.264803 3.341107 4.010078 12 C 3.893233 5.256287 6.112018 4.414040 3.723230 13 C 4.162458 5.897919 6.331826 4.892823 3.423806 14 C 3.285924 5.291652 5.715294 5.012270 4.141366 15 C 4.532686 6.324326 5.599200 4.705099 2.454482 16 C 5.194135 6.719898 5.591336 4.450239 1.501865 17 H 6.233183 7.196519 4.947656 4.261361 2.132214 18 H 5.006032 6.094793 3.847535 3.619265 2.115045 19 H 5.076089 5.678759 3.252880 2.674097 2.127332 20 H 5.129686 5.679531 4.412080 2.735670 2.115224 21 H 6.253950 7.175779 5.815724 4.296490 2.125255 22 H 5.631451 6.862361 6.614232 4.811791 2.861483 23 H 5.803765 6.540010 6.349351 4.391764 3.439728 24 H 4.937843 5.319363 6.359409 4.433746 4.853233 25 H 4.413989 4.519672 4.873844 2.937174 3.956525 26 H 3.274707 3.522286 4.962587 3.250815 4.513727 27 H 3.232170 4.535750 5.934893 4.387290 4.363556 28 H 4.915955 6.165460 7.148897 5.369084 4.542784 29 H 5.108797 6.796593 6.860606 5.363876 3.294354 30 H 4.574397 6.384648 7.139801 5.812284 4.470658 31 H 2.877646 4.824909 5.880222 5.117778 4.768989 32 H 3.141469 5.074204 5.188650 4.870357 4.264224 33 H 4.371099 6.376257 6.744335 6.031316 4.752607 34 H 4.416271 6.151674 5.107790 4.611495 2.737593 35 H 5.373253 7.255673 6.673899 5.800553 3.438266 36 H 5.727141 7.242763 6.401933 5.013536 2.137707 37 H 6.081359 7.565461 6.051675 5.140031 2.161050 38 S 3.276091 2.056316 2.121368 3.306263 6.008075 39 Ni 2.232855 3.621488 3.365173 2.103699 2.275391 6 7 8 9 10 6 N 0.000000 7 N 2.921670 0.000000 8 C 4.223028 3.924971 0.000000 9 C 2.488527 3.728265 2.434299 0.000000 10 C 1.475398 3.517043 3.811784 1.542801 0.000000 11 C 1.466567 4.204859 5.153394 3.373069 2.446698 12 C 1.471974 2.542434 5.162914 3.652029 2.479555 13 C 2.490570 1.518772 4.819532 3.825931 3.029869 14 C 4.141562 1.491988 5.063431 5.187881 4.948368 15 C 3.821326 1.501148 3.302101 3.652994 3.878134 16 C 3.501704 2.472173 2.427905 2.468621 3.015598 17 H 4.888174 4.667951 1.106560 2.710666 4.166324 18 H 4.799635 3.824649 1.102567 3.387158 4.607690 19 H 4.362952 4.548224 1.096406 2.661070 4.065386 20 H 2.799926 4.403682 2.608422 1.105900 2.173059 21 H 3.452795 4.494793 2.694476 1.108717 2.203944 22 H 2.140534 3.445537 4.229641 2.182654 1.102593 23 H 2.123006 4.586218 4.584743 2.164260 1.106233 24 H 2.147162 4.926713 6.066483 4.032134 2.828080 25 H 2.110042 4.800205 4.864907 3.134146 2.619844 26 H 2.106883 4.266796 5.581438 4.170050 3.385659 27 H 2.062878 2.832020 5.703375 4.430296 3.385024 28 H 2.175743 3.480908 6.015458 4.223015 2.806573 29 H 2.844535 2.126023 4.685204 3.563767 2.817732 30 H 3.430938 2.148833 5.817145 4.922510 4.054466 31 H 4.117593 2.127879 5.779548 5.633269 5.177416 32 H 4.738541 2.119827 4.889058 5.493266 5.525862 33 H 4.850226 2.125362 5.682482 5.789606 5.490523 34 H 4.497099 2.091142 3.122563 4.155741 4.648749 35 H 4.584038 2.161497 4.251631 4.502046 4.565784 36 H 3.321719 2.837118 3.264508 2.457055 2.570936 37 H 4.551020 3.422712 2.440542 3.087631 3.899827 38 S 6.043411 6.123747 5.919300 6.583801 7.006876 39 Ni 2.357134 2.071996 3.148409 3.043645 3.192686 11 12 13 14 15 11 C 0.000000 12 C 2.427071 0.000000 13 C 3.786592 1.536973 0.000000 14 C 5.235813 3.472374 2.455372 0.000000 15 C 5.217076 3.702923 2.486374 2.405901 0.000000 16 C 4.883188 3.830855 2.982674 3.763089 1.518507 17 H 5.853624 5.820553 5.406918 5.860517 3.805291 18 H 5.793386 5.539523 4.983445 4.700720 3.069759 19 H 5.004146 5.497883 5.423671 5.650258 4.197799 20 H 3.230422 4.183718 4.611924 5.782607 4.478638 21 H 4.321158 4.492515 4.514375 5.967648 4.114906 22 H 3.291869 2.513925 2.675534 4.855109 3.632486 23 H 2.463669 3.142935 3.963590 5.983444 4.978050 24 H 1.111761 2.712100 4.194583 5.936165 5.943377 25 H 1.103103 3.382007 4.587833 5.920606 5.620769 26 H 1.104730 2.689856 4.021606 5.028945 5.468468 27 H 2.521999 1.106717 2.172334 3.360310 4.230387 28 H 2.826688 1.111006 2.157340 4.341436 4.503100 29 H 4.236129 2.188381 1.097803 3.224021 2.421491 30 H 4.571668 2.170913 1.101039 2.417522 3.099483 31 H 4.982741 3.280430 2.655040 1.097889 3.372948 32 H 5.762941 4.326936 3.409335 1.098351 2.660871 33 H 6.039059 3.996565 2.712351 1.103190 2.595359 34 H 5.785106 4.517072 3.411157 2.557831 1.103820 35 H 6.019318 4.189749 2.742633 2.658896 1.108724 36 H 4.723624 3.524337 2.752203 4.192064 2.181758 37 H 5.891149 4.925256 4.009262 4.545076 2.150746 38 S 5.819516 6.720280 7.119851 6.214091 6.852900 39 Ni 3.172887 2.919038 2.969274 2.973110 2.892379 16 17 18 19 20 16 C 0.000000 17 H 2.656205 0.000000 18 H 2.659931 1.802889 0.000000 19 H 3.392357 1.802028 1.789182 0.000000 20 H 3.413868 2.992538 3.611500 2.354269 0.000000 21 H 2.684742 2.496447 3.705095 3.040100 1.788151 22 H 2.791732 4.434426 4.933083 4.716412 3.081898 23 H 4.034149 4.832691 5.488259 4.674756 2.440071 24 H 5.565226 6.664019 6.761088 5.964792 3.972949 25 H 5.072210 5.517433 5.615040 4.519647 2.653404 26 H 5.403554 6.418169 6.063896 5.375019 3.967025 27 H 4.608334 6.494535 5.967233 5.926669 4.784027 28 H 4.511679 6.553941 6.474170 6.371013 4.795223 29 H 2.529115 5.058806 4.947275 5.412776 4.520839 30 H 3.875538 6.400765 5.867898 6.452108 5.707610 31 H 4.586625 6.646421 5.505327 6.229521 6.126828 32 H 4.032573 5.744432 4.324597 5.419912 5.976923 33 H 4.035978 6.343607 5.287705 6.402762 6.517680 34 H 2.156228 3.720790 2.537664 3.974718 4.812239 35 H 2.189327 4.580862 3.979067 5.216912 5.425235 36 H 1.097337 3.323806 3.690644 4.136090 3.546205 37 H 1.103639 2.274066 2.549204 3.519620 3.967163 38 S 7.151401 6.967063 5.739434 5.301583 6.029820 39 Ni 3.106228 4.157630 3.245517 3.271745 3.192276 21 22 23 24 25 21 H 0.000000 22 H 2.480846 0.000000 23 H 2.561743 1.762021 0.000000 24 H 4.828501 3.476781 2.509929 0.000000 25 H 4.027611 3.652151 2.435517 1.795963 0.000000 26 H 5.201820 4.174263 3.551566 1.809990 1.786640 27 H 5.377471 3.588879 3.974434 2.867393 3.551680 28 H 4.908472 2.601136 3.182244 2.656312 3.813995 29 H 4.006530 2.116700 3.730587 4.546946 4.918548 30 H 5.573934 3.599793 4.909705 4.852776 5.479626 31 H 6.513603 5.168681 6.117322 5.612347 5.776012 32 H 6.276406 5.556502 6.580258 6.588903 6.310126 33 H 6.438443 5.182810 6.529054 6.630270 6.775048 34 H 4.637678 4.572370 5.742696 6.631461 6.085089 35 H 4.814035 4.076783 5.632437 6.626866 6.518055 36 H 2.500882 2.000937 3.500054 5.208123 4.996630 37 H 2.963593 3.633001 4.822325 6.572208 5.972209 38 S 7.553700 7.862438 7.532958 6.827686 5.608767 39 Ni 4.073093 3.756726 4.096556 4.196724 3.425452 26 27 28 29 30 26 H 0.000000 27 H 2.304887 0.000000 28 H 3.231598 1.795251 0.000000 29 H 4.705640 3.092374 2.482281 0.000000 30 H 4.664147 2.480333 2.488329 1.760240 0.000000 31 H 4.595426 2.842281 4.099607 3.639129 2.425254 32 H 5.481665 4.154593 5.287040 4.103851 3.504686 33 H 5.919681 4.015537 4.679025 3.257807 2.345529 34 H 5.913988 4.875827 5.423472 3.502775 3.959481 35 H 6.289363 4.751997 4.813806 2.481938 3.031319 36 H 5.389852 4.476730 3.960617 1.970244 3.624763 37 H 6.439884 5.709102 5.558988 3.449139 4.814933 38 S 5.136313 6.195997 7.725531 7.887241 7.724067 39 Ni 3.098170 2.955802 4.008821 3.572659 3.821863 31 32 33 34 35 31 H 0.000000 32 H 1.789632 0.000000 33 H 1.798364 1.810061 0.000000 34 H 3.584977 2.328450 2.862222 0.000000 35 H 3.654176 3.048587 2.361019 1.795333 0.000000 36 H 4.899522 4.695897 4.340419 3.083671 2.514633 37 H 5.472302 4.664002 4.694685 2.454776 2.547021 38 S 6.037579 5.676768 7.291764 6.390288 7.855851 39 Ni 3.185066 3.038518 3.958368 2.986461 3.920231 36 37 38 39 36 H 0.000000 37 H 1.758662 0.000000 38 S 7.888715 7.769376 0.000000 39 Ni 3.660268 4.014655 4.352940 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.374146 -1.622823 -0.489927 2 16 0 -3.062450 -1.330457 0.553127 3 16 0 -2.580799 1.689645 -0.500596 4 16 0 -1.113426 1.142970 0.744740 5 7 0 1.754815 1.597156 -0.250979 6 7 0 1.560752 -0.542672 1.660832 7 7 0 1.849621 -1.018341 -1.207347 8 6 0 1.191098 2.834260 -0.847885 9 6 0 2.104111 1.837002 1.176392 10 6 0 2.548579 0.532941 1.870733 11 6 0 0.693778 -0.744942 2.826277 12 6 0 2.132518 -1.814889 1.190455 13 6 0 2.777724 -1.669830 -0.196972 14 6 0 1.402331 -2.041643 -2.196697 15 6 0 2.566049 0.052653 -1.977506 16 6 0 2.960973 1.183952 -1.044734 17 1 0 1.955367 3.634489 -0.847126 18 1 0 0.886080 2.620274 -1.885588 19 1 0 0.312180 3.160338 -0.279306 20 1 0 1.209622 2.234989 1.690697 21 1 0 2.895042 2.612285 1.227568 22 1 0 3.549075 0.236480 1.514602 23 1 0 2.660665 0.733230 2.952893 24 1 0 1.240468 -1.205072 3.677995 25 1 0 0.287477 0.225550 3.157789 26 1 0 -0.155110 -1.391639 2.540620 27 1 0 1.277940 -2.515308 1.127736 28 1 0 2.888083 -2.253015 1.877114 29 1 0 3.692618 -1.065022 -0.148500 30 1 0 3.080266 -2.660560 -0.570079 31 1 0 0.929691 -2.880633 -1.669374 32 1 0 0.669816 -1.584013 -2.875203 33 1 0 2.278659 -2.405334 -2.759552 34 1 0 1.840539 0.422915 -2.722462 35 1 0 3.440717 -0.364549 -2.516178 36 1 0 3.769757 0.891992 -0.362990 37 1 0 3.352919 2.025818 -1.641105 38 16 0 -4.089017 0.205468 -0.349940 39 28 0 0.251295 -0.110717 -0.250926 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4193982 0.2107741 0.1941586 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3053.4497039104 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54380 LenP2D= 112734. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 5.17D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.996246 -0.084619 0.018104 0.002477 Ang= -9.93 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+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 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. Inv3: Mode=1 IEnd= 21067500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1054. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2582 179. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1054. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2582 179. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 3 and 4. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 5 DX= 2.10D-01 DF= -4.42D-05 DXR= 6.98D-02 DFR= 4.90D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 4 and 5. Minimum is close to point 5 DX= -1.73D-01 DF= -5.68D-06 DXR= 5.92D-02 DFR= 4.99D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 3 and 4. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=1.35D-04 Max=2.17D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.66D-04 Max=2.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.05D-04 Max=5.20D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.58D-04 Max=1.62D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.65D-05 Max=1.03D-02 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.47D-05 Max=5.70D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.98D-05 Max=2.89D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.26D-05 Max=6.71D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.94D-06 Max=5.58D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.94D-06 Max=3.49D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.94D-06 Max=1.53D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.47D-06 Max=1.30D-04 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=9.26D-07 Max=5.72D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.30D-07 Max=4.88D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.54D-07 Max=2.96D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.12D-07 Max=1.31D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.63D-08 Max=5.16D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.79D-08 Max=2.63D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.26D-08 Max=1.06D-06 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.39D-08 Max=5.27D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 0 RMS=6.10D-09 Max=3.86D-07 NDo= 1 Linear equations converged to 4.135D-08 4.135D-07 after 20 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -4.59D-03 DF= -7.66D-09 DXR= 4.61D-03 DFR= 2.14D-05 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=5.60D-06 Max=9.70D-04 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=9.07D-06 Max=1.08D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.35D-06 Max=8.70D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.88D-06 Max=4.04D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.28D-06 Max=1.12D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.19D-07 Max=1.00D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.71D-07 Max=4.73D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.10D-07 Max=4.49D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.84D-07 Max=9.53D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.21D-07 Max=1.12D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.93D-08 Max=4.47D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.55D-08 Max=1.96D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.70D-08 Max=2.39D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.24D-08 Max=7.63D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.82D-09 Max=4.44D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.01D-09 Max=1.77D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.24D-09 Max=8.14D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.44D-09 Max=1.00D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=6.06D-10 Max=2.94D-08 NDo= 1 Linear equations converged to 5.809D-09 5.809D-08 after 18 iterations. Accept linear search using points 2 and 3. Minimum is close to point 2 DX= 2.14D-04 DF= 0.00D+00 DXR= 2.14D-04 DFR= 0.00D+00 which will be used. Error on total polarization charges = 0.02177 SCF Done: E(RMN15L) = -4018.68273045 a.u. after 23 cycles Convg = 0.1026D-06 106 Fock formations. S**2 = 0.0000 -V/T = 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54380 LenP2D= 112734. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.014189826 -0.009192790 -0.008874597 2 16 -0.000250748 0.005491594 0.002237818 3 16 0.004463793 0.003822000 0.000033516 4 16 -0.012911934 0.009556246 0.006677311 5 7 -0.000711359 -0.002120657 0.000643517 6 7 0.005880670 -0.001340915 -0.000293125 7 7 0.000139154 -0.010586579 0.000618930 8 6 0.003088762 -0.003644318 0.000721553 9 6 0.000145111 -0.003786376 -0.003325930 10 6 -0.000270590 0.004083063 0.002728780 11 6 0.001813192 0.000409890 0.000952501 12 6 -0.003898115 0.001502854 -0.007092351 13 6 -0.006054917 0.003437454 -0.005162126 14 6 0.002611602 0.005276266 0.005694279 15 6 -0.007743209 -0.002619481 0.006230237 16 6 -0.006249997 0.002997573 0.000629528 17 1 0.000249489 0.001143688 -0.000557248 18 1 0.000256345 0.000208936 -0.000083713 19 1 0.000651144 -0.000054019 0.000269404 20 1 -0.000183438 -0.000780370 -0.003268498 21 1 0.001437600 -0.000101905 0.003362795 22 1 -0.001986255 -0.002900941 0.001455747 23 1 0.001281413 0.001288086 -0.000018428 24 1 -0.000038626 -0.000203208 -0.000288411 25 1 0.000753778 -0.000244204 -0.000944164 26 1 0.000480448 0.000248502 -0.000390095 27 1 0.001278363 -0.001866498 -0.000696362 28 1 -0.000260697 0.001498380 0.002440631 29 1 0.001296039 -0.001260236 0.002304672 30 1 -0.000033571 -0.001610045 0.000379719 31 1 -0.000729070 -0.000894365 0.001748276 32 1 -0.000551839 0.000072799 -0.001232474 33 1 0.000209184 -0.002742490 -0.002349047 34 1 0.000060797 0.000300880 -0.001078872 35 1 -0.000117747 -0.000379952 0.001388938 36 1 -0.000112203 -0.000046466 -0.000457015 37 1 -0.001111493 0.001937883 0.000358285 38 16 -0.003497551 -0.005888381 0.000405072 39 28 0.006426648 0.008988101 -0.005169053 ------------------------------------------------------------------- Cartesian Forces: Max 0.014189826 RMS 0.003730976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018190335 RMS 0.004551592 Search for a local minimum. Step number 7 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 DE= 5.18D-03 DEPred=-9.11D-03 R=-5.68D-01 Trust test=-5.68D-01 RLast= 5.61D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00509 0.00545 0.00641 0.00649 Eigenvalues --- 0.00748 0.01239 0.01385 0.01596 0.01778 Eigenvalues --- 0.02000 0.02360 0.02971 0.03111 0.03362 Eigenvalues --- 0.03793 0.03997 0.04377 0.04667 0.04860 Eigenvalues --- 0.04895 0.05256 0.05369 0.05418 0.05548 Eigenvalues --- 0.05671 0.05769 0.06001 0.06082 0.06225 Eigenvalues --- 0.06777 0.07126 0.07354 0.07498 0.07560 Eigenvalues --- 0.07573 0.07651 0.07834 0.08122 0.08166 Eigenvalues --- 0.08707 0.08904 0.09129 0.09212 0.09362 Eigenvalues --- 0.09466 0.10545 0.10855 0.12674 0.13125 Eigenvalues --- 0.13289 0.14411 0.14534 0.14828 0.15640 Eigenvalues --- 0.15983 0.15993 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16054 0.16205 0.16710 Eigenvalues --- 0.16943 0.17494 0.18364 0.19583 0.21435 Eigenvalues --- 0.24174 0.24908 0.25461 0.28057 0.28284 Eigenvalues --- 0.28886 0.29610 0.29799 0.30695 0.32269 Eigenvalues --- 0.32410 0.32617 0.32632 0.32674 0.32785 Eigenvalues --- 0.32860 0.32938 0.32949 0.32993 0.33098 Eigenvalues --- 0.33141 0.33240 0.33254 0.33294 0.33304 Eigenvalues --- 0.33452 0.33493 0.33558 0.33592 0.33703 Eigenvalues --- 0.33708 0.33753 0.33909 0.34107 0.34539 Eigenvalues --- 0.34723 0.35042 0.35277 0.35746 0.41540 Eigenvalues --- 1.09262 RFO step: Lambda=-6.61867880D-03 EMin= 4.56285456D-03 Quartic linear search produced a step of -0.66661. Iteration 1 RMS(Cart)= 0.10464509 RMS(Int)= 0.00364831 Iteration 2 RMS(Cart)= 0.00640968 RMS(Int)= 0.00041295 Iteration 3 RMS(Cart)= 0.00001888 RMS(Int)= 0.00041282 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.79068 0.00326 0.01164 0.00534 0.01674 3.80743 R2 4.21948 -0.00562 -0.01227 -0.02524 -0.03783 4.18166 R3 3.88587 -0.00022 -0.01256 0.00928 -0.00372 3.88215 R4 3.78082 -0.00175 0.00664 0.00426 0.01146 3.79228 R5 4.00880 0.00515 -0.02817 0.03173 0.00380 4.01261 R6 3.97541 0.01519 0.13955 0.08544 0.22518 4.20060 R7 2.80578 -0.00358 -0.00909 0.00482 -0.00427 2.80151 R8 2.81368 0.00020 -0.01035 0.00457 -0.00561 2.80807 R9 2.83811 -0.00836 -0.02024 0.00516 -0.01481 2.82330 R10 2.78810 -0.00664 -0.01070 0.01070 0.00004 2.78814 R11 2.77141 -0.00239 -0.00045 0.00221 0.00176 2.77317 R12 2.78163 0.00045 -0.00746 0.00691 -0.00073 2.78090 R13 4.45434 -0.00015 -0.08085 0.07237 -0.00848 4.44586 R14 2.87006 -0.00771 -0.00532 -0.01856 -0.02391 2.84615 R15 2.81945 -0.00387 -0.00796 -0.00586 -0.01382 2.80563 R16 2.83676 -0.00672 -0.01323 -0.00133 -0.01471 2.82205 R17 2.09109 0.00106 0.00314 -0.00123 0.00191 2.09301 R18 2.08355 -0.00005 0.00105 -0.00182 -0.00077 2.08277 R19 2.07191 -0.00044 -0.00241 0.00355 0.00114 2.07305 R20 2.91547 -0.00335 -0.00249 -0.00349 -0.00596 2.90951 R21 2.08985 -0.00138 -0.00043 -0.00228 -0.00271 2.08713 R22 2.09517 0.00076 0.00236 -0.00129 0.00107 2.09624 R23 2.08360 -0.00136 0.00025 -0.00340 -0.00315 2.08045 R24 2.09048 0.00050 0.00118 -0.00189 -0.00071 2.08977 R25 2.10092 -0.00021 0.00131 -0.00338 -0.00207 2.09885 R26 2.08456 -0.00065 -0.00030 -0.00161 -0.00191 2.08265 R27 2.08764 -0.00045 -0.00029 -0.00089 -0.00117 2.08647 R28 2.90446 -0.01135 -0.01428 0.00292 -0.01163 2.89283 R29 2.09139 0.00025 0.00126 -0.00173 -0.00046 2.09093 R30 2.09950 0.00113 0.00115 0.00004 0.00118 2.10068 R31 2.07455 0.00028 0.00012 0.00145 0.00156 2.07611 R32 2.08066 0.00142 0.00086 0.00285 0.00371 2.08437 R33 2.07471 0.00196 0.00062 0.00215 0.00277 2.07748 R34 2.07558 0.00124 -0.00089 0.00366 0.00278 2.07836 R35 2.08473 0.00221 0.00222 0.00357 0.00579 2.09052 R36 2.86956 0.00262 -0.01040 0.02162 0.01135 2.88091 R37 2.08592 0.00082 0.00039 0.00202 0.00241 2.08833 R38 2.09518 -0.00048 0.00186 -0.00154 0.00032 2.09550 R39 2.07367 -0.00039 0.00222 -0.00215 0.00008 2.07374 R40 2.08558 0.00069 0.00136 -0.00017 0.00120 2.08677 A1 2.04691 -0.00861 -0.02808 -0.05388 -0.08290 1.96402 A2 1.87620 0.00262 0.00590 -0.00640 -0.00099 1.87522 A3 1.86091 -0.00360 -0.00781 -0.00425 -0.00941 1.85151 A4 1.92200 -0.00382 -0.05921 -0.02240 -0.08049 1.84150 A5 1.91798 -0.00096 0.00417 -0.00677 -0.00249 1.91549 A6 1.89830 -0.00499 -0.00813 -0.00423 -0.01258 1.88572 A7 1.94183 0.00663 0.00207 -0.00782 -0.00569 1.93614 A8 1.96415 0.00401 -0.01489 0.00352 -0.01131 1.95284 A9 1.99928 0.00571 0.01688 -0.00510 0.01184 2.01112 A10 1.93236 -0.01344 -0.00259 -0.01640 -0.01904 1.91332 A11 1.94375 -0.00912 -0.01153 0.00528 -0.00614 1.93761 A12 1.91919 0.00898 0.00293 0.00077 0.00348 1.92268 A13 1.68605 0.00371 0.01283 0.01241 0.02524 1.71129 A14 1.90724 -0.00373 -0.00869 -0.01712 -0.02562 1.88162 A15 1.93446 0.00105 0.01025 -0.00092 0.00843 1.94289 A16 1.86733 0.00437 -0.00448 -0.00297 -0.00689 1.86043 A17 1.91776 0.00109 0.00202 0.00501 0.00703 1.92479 A18 1.89832 0.00015 -0.00128 0.00226 0.00098 1.89930 A19 1.92162 -0.00066 0.00463 -0.01092 -0.00627 1.91535 A20 1.90929 -0.00055 -0.00322 0.00023 -0.00300 1.90629 A21 1.91584 -0.00036 -0.00218 0.00148 -0.00068 1.91516 A22 1.90078 0.00033 -0.00005 0.00197 0.00192 1.90270 A23 1.94214 -0.00007 0.01304 -0.01824 -0.00640 1.93574 A24 1.89025 -0.00567 -0.01770 -0.00982 -0.02730 1.86296 A25 1.90101 0.00602 0.01693 0.01336 0.03072 1.93173 A26 1.90488 0.00280 -0.00028 0.00541 0.00510 1.90999 A27 1.94418 -0.00345 -0.01242 0.00543 -0.00645 1.93773 A28 1.87957 0.00026 -0.00033 0.00410 0.00375 1.88332 A29 1.93832 -0.01336 -0.03095 0.00204 -0.02983 1.90849 A30 1.94504 -0.00153 -0.00591 -0.01472 -0.02051 1.92453 A31 1.91666 0.00833 0.01634 0.00681 0.02369 1.94035 A32 1.92125 0.00693 0.02358 -0.00106 0.02230 1.94355 A33 1.89274 0.00282 -0.00324 0.00373 0.00101 1.89375 A34 1.84700 -0.00237 0.00198 0.00380 0.00571 1.85271 A35 1.95540 0.00023 0.00039 -0.00276 -0.00237 1.95303 A36 1.91263 -0.00143 -0.00283 -0.00269 -0.00553 1.90711 A37 1.90658 -0.00051 -0.00206 0.00039 -0.00167 1.90491 A38 1.89126 0.00072 0.00185 0.00307 0.00492 1.89617 A39 1.91099 0.00027 0.00034 0.00149 0.00183 1.91282 A40 1.88567 0.00075 0.00241 0.00062 0.00303 1.88871 A41 1.94975 0.00735 -0.01616 0.02467 0.00651 1.95627 A42 1.83917 0.00393 0.01543 0.00506 0.02109 1.86026 A43 1.99051 -0.00860 -0.01426 -0.01645 -0.03009 1.96042 A44 1.90999 -0.01056 -0.01532 0.00986 -0.00505 1.90494 A45 1.88562 0.00632 0.03085 -0.02225 0.00905 1.89467 A46 1.88660 0.00073 -0.00145 0.00044 -0.00134 1.88526 A47 1.96545 -0.01819 -0.00944 -0.00860 -0.01846 1.94699 A48 1.87792 0.01168 0.02037 0.01066 0.03102 1.90894 A49 1.90547 0.00203 -0.00758 0.00857 0.00101 1.90648 A50 1.94119 0.00297 -0.00169 0.00551 0.00362 1.94482 A51 1.91380 0.00486 0.00152 -0.01246 -0.01048 1.90332 A52 1.85636 -0.00243 -0.00284 -0.00285 -0.00585 1.85050 A53 1.91208 -0.00198 0.00218 -0.00512 -0.00290 1.90917 A54 1.90055 -0.00000 0.00949 -0.00462 0.00488 1.90543 A55 1.90317 0.00457 -0.00160 0.01616 0.01454 1.91771 A56 1.90498 0.00020 0.00387 -0.00192 0.00202 1.90700 A57 1.91250 -0.00100 -0.00447 -0.00208 -0.00654 1.90596 A58 1.93045 -0.00179 -0.00944 -0.00249 -0.01197 1.91848 A59 1.91824 0.00150 0.00944 0.02574 0.03353 1.95178 A60 1.84614 0.00063 0.00224 0.00896 0.01141 1.85755 A61 1.93617 -0.00169 0.00234 -0.02116 -0.01815 1.91803 A62 1.91304 -0.00092 0.00728 -0.00394 0.00327 1.91631 A63 1.95369 0.00013 -0.01783 -0.00677 -0.02406 1.92963 A64 1.89320 0.00036 -0.00251 -0.00228 -0.00501 1.88819 A65 1.89732 -0.00141 0.00097 0.03050 0.03115 1.92847 A66 1.91429 0.00135 0.00020 -0.00163 -0.00125 1.91304 A67 1.94007 -0.00162 0.00836 -0.03056 -0.02235 1.91771 A68 1.95530 -0.00018 0.00109 -0.01458 -0.01372 1.94158 A69 1.90575 0.00202 -0.00877 0.01552 0.00726 1.91301 A70 1.85138 -0.00013 -0.00178 -0.00106 -0.00295 1.84843 A71 1.77096 0.00017 0.00738 -0.00534 0.00272 1.77368 A72 1.55278 0.00678 0.02917 0.04402 0.07363 1.62642 A73 1.94671 -0.00168 0.03923 -0.02425 0.01392 1.96062 A74 1.65663 0.00066 0.01170 0.00140 0.01383 1.67047 D1 1.29208 0.00342 0.01368 0.04292 0.05610 1.34817 D2 -0.20122 -0.00102 -0.02146 0.00415 -0.01800 -0.21922 D3 1.45475 0.00235 0.00584 0.02265 0.02782 1.48257 D4 -0.88334 -0.00585 0.01991 -0.09689 -0.07725 -0.96059 D5 1.54799 -0.00295 0.02065 -0.06390 -0.04286 1.50513 D6 -0.28775 -0.00302 -0.08622 0.04692 -0.03992 -0.32766 D7 -1.11968 0.00038 0.03060 0.00194 0.03166 -1.08801 D8 -3.06624 0.00147 -0.01246 0.02250 0.00888 -3.05736 D9 1.10790 0.00218 -0.00559 -0.00771 -0.01317 1.09473 D10 -3.08575 0.00225 -0.00909 -0.00306 -0.01202 -3.09777 D11 -1.00429 0.00235 -0.00718 -0.00577 -0.01280 -1.01709 D12 -1.02168 -0.00221 -0.00554 0.00890 0.00322 -1.01847 D13 1.06785 -0.00214 -0.00904 0.01355 0.00437 1.07223 D14 -3.13387 -0.00204 -0.00713 0.01084 0.00359 -3.13028 D15 3.03336 0.00191 -0.01055 -0.02250 -0.03295 3.00041 D16 0.93959 0.00212 -0.00656 -0.01182 -0.01846 0.92113 D17 -1.09992 0.00166 -0.00531 -0.01855 -0.02404 -1.12396 D18 -1.14636 -0.00069 -0.01663 -0.03739 -0.05389 -1.20024 D19 3.04306 -0.00047 -0.01264 -0.02671 -0.03940 3.00366 D20 1.00355 -0.00094 -0.01139 -0.03343 -0.04498 0.95857 D21 -1.76363 -0.00070 0.00107 -0.00956 -0.00868 -1.77232 D22 2.37628 -0.00042 -0.00103 -0.01014 -0.01116 2.36512 D23 0.33448 -0.00011 -0.00400 0.01045 0.00626 0.34074 D24 2.40452 -0.00040 -0.00006 0.00662 0.00604 2.41057 D25 0.26125 -0.00012 -0.00216 0.00604 0.00356 0.26482 D26 -1.78055 0.00019 -0.00513 0.02663 0.02098 -1.75957 D27 -1.76483 -0.00380 -0.00443 -0.00319 -0.00786 -1.77269 D28 2.36943 -0.00202 -0.00874 0.00724 -0.00150 2.36793 D29 0.32856 -0.00338 -0.01781 0.00720 -0.01062 0.31794 D30 2.27466 0.00035 0.01060 -0.00934 0.00066 2.27531 D31 0.12573 0.00213 0.00630 0.00110 0.00702 0.13275 D32 -1.91514 0.00078 -0.00277 0.00106 -0.00210 -1.91724 D33 0.39086 0.00078 -0.01312 -0.01190 -0.02515 0.36572 D34 -1.75806 0.00256 -0.01743 -0.00147 -0.01879 -1.77685 D35 2.48425 0.00121 -0.02650 -0.00151 -0.02791 2.45635 D36 -1.23725 -0.00381 -0.00483 -0.00768 -0.01252 -1.24977 D37 0.86260 -0.00371 -0.00416 -0.00743 -0.01160 0.85100 D38 2.92534 -0.00395 -0.00410 -0.00803 -0.01214 2.91320 D39 1.03512 -0.00041 -0.00406 -0.00709 -0.01117 1.02395 D40 3.13497 -0.00032 -0.00339 -0.00684 -0.01025 3.12472 D41 -1.08548 -0.00055 -0.00333 -0.00743 -0.01078 -1.09626 D42 2.88294 0.00409 0.00686 0.01053 0.01741 2.90035 D43 -1.30040 0.00418 0.00753 0.01078 0.01833 -1.28207 D44 0.76234 0.00395 0.00759 0.01018 0.01780 0.78014 D45 -1.11081 -0.00547 -0.02398 0.04212 0.01875 -1.09205 D46 3.09986 0.00091 -0.00619 0.01409 0.00822 3.10808 D47 1.03359 0.00219 -0.00640 0.01934 0.01307 1.04666 D48 2.91846 -0.00784 -0.00722 0.03685 0.02990 2.94837 D49 0.84594 -0.00145 0.01058 0.00882 0.01937 0.86531 D50 -1.22033 -0.00017 0.01037 0.01407 0.02422 -1.19611 D51 0.92046 -0.01687 -0.01300 0.02839 0.01568 0.93614 D52 -1.15207 -0.01048 0.00480 0.00036 0.00515 -1.14692 D53 3.06485 -0.00920 0.00459 0.00562 0.01000 3.07485 D54 -3.05100 -0.01279 -0.11058 -0.02346 -0.13413 3.09805 D55 -1.46568 -0.00536 -0.06907 0.02236 -0.04700 -1.51268 D56 -0.86963 -0.01074 -0.12932 -0.03002 -0.15927 -1.02889 D57 0.71570 -0.00331 -0.08781 0.01580 -0.07213 0.64356 D58 1.14820 -0.01641 -0.13524 -0.01826 -0.15317 0.99503 D59 2.73352 -0.00898 -0.09373 0.02757 -0.06604 2.66748 D60 -1.89923 0.00262 -0.01187 -0.04875 -0.06110 -1.96033 D61 2.23858 0.00245 -0.01783 -0.05761 -0.07527 2.16331 D62 0.23083 -0.00195 -0.02134 -0.06431 -0.08573 0.14510 D63 2.33028 -0.00106 -0.00706 -0.03407 -0.04206 2.28821 D64 0.18491 -0.00124 -0.01302 -0.04293 -0.05624 0.12867 D65 -1.82284 -0.00563 -0.01653 -0.04964 -0.06669 -1.88953 D66 0.98097 -0.00038 -0.00966 0.01876 0.00925 0.99022 D67 3.06323 -0.00132 0.00221 0.01063 0.01291 3.07615 D68 -1.11203 -0.00074 -0.00454 0.01455 0.01015 -1.10188 D69 3.07639 0.00134 -0.00479 0.00643 0.00154 3.07794 D70 -1.12453 0.00041 0.00708 -0.00170 0.00521 -1.11933 D71 0.98339 0.00098 0.00033 0.00222 0.00244 0.98583 D72 -1.13730 -0.00136 0.02506 0.05265 0.07806 -1.05925 D73 3.08215 -0.00140 0.01010 0.03900 0.04914 3.13129 D74 1.03269 -0.00132 0.01057 0.04747 0.05797 1.09065 D75 3.06799 -0.00008 0.03258 0.07565 0.10840 -3.10679 D76 1.00426 -0.00012 0.01762 0.06200 0.07949 1.08375 D77 -1.04521 -0.00004 0.01809 0.07047 0.08832 -0.95689 D78 -0.89896 0.00901 0.04060 0.02901 0.06980 -0.82915 D79 1.26359 0.00262 0.02759 0.01085 0.03845 1.30203 D80 -3.00652 0.00513 0.04118 0.01691 0.05830 -2.94821 D81 1.18612 0.00375 0.02648 0.00905 0.03550 1.22162 D82 -2.93452 -0.00264 0.01347 -0.00911 0.00414 -2.93038 D83 -0.92144 -0.00012 0.02706 -0.00305 0.02400 -0.89744 D84 -3.02395 0.00375 0.01844 0.02088 0.03942 -2.98453 D85 -0.86141 -0.00264 0.00543 0.00272 0.00807 -0.85334 D86 1.15167 -0.00012 0.01901 0.00878 0.02792 1.17959 D87 -0.89306 -0.00766 -0.02988 -0.07896 -0.10817 -1.00122 D88 1.21648 -0.00321 -0.01147 -0.06728 -0.07860 1.13788 D89 -3.01841 -0.00138 -0.01504 -0.07522 -0.09010 -3.10851 D90 1.13686 -0.00503 -0.02950 -0.05208 -0.08145 1.05540 D91 -3.03679 -0.00057 -0.01110 -0.04041 -0.05188 -3.08867 D92 -0.98849 0.00125 -0.01467 -0.04835 -0.06339 -1.05188 D93 -3.09611 -0.00638 -0.02252 -0.05875 -0.08073 3.10635 D94 -0.98657 -0.00192 -0.00411 -0.04707 -0.05116 -1.03773 D95 1.06173 -0.00010 -0.00768 -0.05501 -0.06266 0.99907 D96 -0.88009 -0.00165 -0.00637 -0.00060 -0.00697 -0.88706 D97 1.23826 -0.00103 -0.00476 0.00874 0.00372 1.24198 D98 -2.99934 -0.00003 -0.01181 0.00852 -0.00357 -3.00291 D99 1.14183 -0.00056 0.00623 0.02266 0.02893 1.17076 D100 -3.02301 0.00005 0.00784 0.03199 0.03962 -2.98338 D101 -0.97742 0.00106 0.00078 0.03178 0.03234 -0.94508 D102 -3.03989 -0.00065 -0.00357 0.01273 0.00951 -3.03038 D103 -0.92155 -0.00003 -0.00196 0.02207 0.02021 -0.90134 D104 1.12404 0.00097 -0.00901 0.02185 0.01292 1.13696 Item Value Threshold Converged? Maximum Force 0.018190 0.000450 NO RMS Force 0.004552 0.000300 NO Maximum Displacement 0.405985 0.001800 NO RMS Displacement 0.107181 0.001200 NO Predicted change in Energy=-4.464920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.155929 -1.685609 -0.515598 2 16 0 -2.895373 -1.350927 0.444482 3 16 0 -2.599314 1.593654 -0.870357 4 16 0 -1.244967 1.340483 0.588698 5 7 0 1.676582 1.520181 -0.438838 6 7 0 1.535890 -0.235245 1.729184 7 7 0 1.903209 -1.277676 -1.008705 8 6 0 1.065792 2.618744 -1.224900 9 6 0 2.067094 2.020968 0.904592 10 6 0 2.517996 0.862614 1.813114 11 6 0 0.638959 -0.256930 2.890472 12 6 0 2.105533 -1.568530 1.477323 13 6 0 2.822834 -1.642265 0.126970 14 6 0 1.674578 -2.500903 -1.818464 15 6 0 2.534673 -0.275794 -1.918445 16 6 0 2.867996 1.020987 -1.189477 17 1 0 1.802711 3.429130 -1.389039 18 1 0 0.741230 2.220449 -2.199974 19 1 0 0.192519 3.014642 -0.691896 20 1 0 1.171598 2.500705 1.337927 21 1 0 2.859937 2.792166 0.819957 22 1 0 3.519498 0.500565 1.533912 23 1 0 2.605510 1.241999 2.848166 24 1 0 1.160598 -0.595984 3.810534 25 1 0 0.243107 0.756996 3.063264 26 1 0 -0.211742 -0.928055 2.678437 27 1 0 1.257591 -2.279358 1.477093 28 1 0 2.816141 -1.881252 2.272913 29 1 0 3.705690 -0.988750 0.105211 30 1 0 3.199284 -2.667805 -0.025234 31 1 0 1.268982 -3.294290 -1.174559 32 1 0 0.951691 -2.276068 -2.616266 33 1 0 2.629194 -2.843337 -2.260329 34 1 0 1.801407 -0.076288 -2.720791 35 1 0 3.445213 -0.707480 -2.381267 36 1 0 3.708278 0.883321 -0.497227 37 1 0 3.198110 1.781700 -1.918694 38 16 0 -3.973594 -0.014110 -0.682773 39 28 0 0.288613 -0.029699 -0.255005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.014803 0.000000 3 S 3.600386 3.238365 0.000000 4 S 3.222519 3.160432 2.006787 0.000000 5 N 4.278563 5.470493 4.298243 3.102188 0.000000 6 N 3.793217 4.746715 5.215592 3.393640 2.793141 7 N 3.125363 5.014331 5.341947 4.395165 2.864283 8 C 4.895570 5.851150 3.822239 3.203544 1.482497 9 C 5.113074 6.017263 5.010828 3.395967 1.485965 10 C 5.041236 6.006453 5.824285 3.985905 2.492321 11 C 4.106588 4.435223 5.296688 3.376251 3.913962 12 C 3.823948 5.111083 6.135681 4.525247 3.660028 13 C 4.030550 5.734421 6.392615 5.065273 3.411027 14 C 3.220859 5.227602 5.994202 5.392071 4.251175 15 C 4.192386 6.018699 5.563375 4.814956 2.480138 16 C 4.896095 6.442998 5.506474 4.492265 1.494028 17 H 5.973023 6.948578 4.797481 4.190731 2.136089 18 H 4.657641 5.742190 3.649655 3.534969 2.113494 19 H 4.893031 5.466683 3.137735 2.551292 2.121295 20 H 5.135967 5.672175 4.463074 2.783387 2.091251 21 H 6.161279 7.101394 5.839265 4.360172 2.145424 22 H 5.553330 6.765017 6.664474 4.929404 2.885776 23 H 5.833885 6.539165 6.406346 4.465542 3.427053 24 H 5.026828 5.324580 6.390790 4.462832 4.775098 25 H 4.553226 4.599067 4.924705 2.945894 3.860313 26 H 3.415734 3.517280 4.965225 3.252819 4.390562 27 H 3.185661 4.378970 5.948652 4.489464 4.275844 28 H 4.857099 6.020448 7.161164 5.450573 4.496881 29 H 4.950390 6.619691 6.882849 5.492549 3.272309 30 H 4.491442 6.252971 7.245551 6.016200 4.475368 31 H 2.983669 4.872352 6.240854 5.559689 4.887387 32 H 3.033729 5.002396 5.534671 5.308158 4.436008 33 H 4.325688 6.329623 6.996871 6.374200 4.823441 34 H 4.024752 5.805463 5.057584 4.715968 2.787759 35 H 5.060431 6.971507 6.641865 5.917148 3.444352 36 H 5.500932 7.034692 6.358421 5.091451 2.129974 37 H 5.740084 7.247654 5.894446 5.120803 2.138554 38 S 3.280410 2.054347 2.123379 3.301055 5.859867 39 Ni 2.212837 3.517484 3.369578 2.222859 2.088631 6 7 8 9 10 6 N 0.000000 7 N 2.952563 0.000000 8 C 4.134351 3.991253 0.000000 9 C 2.460208 3.816885 2.427895 0.000000 10 C 1.475422 3.594645 3.797686 1.539645 0.000000 11 C 1.467497 4.224197 5.038648 3.342470 2.438208 12 C 1.471589 2.511149 5.090808 3.635105 2.488642 13 C 2.490586 1.506119 4.803223 3.820355 3.034869 14 C 4.211680 1.484677 5.189772 5.293054 5.021251 15 C 3.782117 1.493365 3.319182 3.669235 3.901383 16 C 3.445461 2.499469 2.408738 2.454898 3.027067 17 H 4.818937 4.723217 1.107572 2.704360 4.165624 18 H 4.701085 3.873783 1.102157 3.381721 4.594071 19 H 4.269431 4.631504 1.097012 2.655220 4.039077 20 H 2.787690 4.507561 2.567724 1.104464 2.173001 21 H 3.427100 4.563217 2.725889 1.109284 2.196920 22 H 2.124676 3.498491 4.256572 2.194800 1.100927 23 H 2.139733 4.660198 4.566840 2.161982 1.105859 24 H 2.145459 4.923540 5.974869 4.014308 2.821298 25 H 2.106086 4.845283 4.746711 3.095871 2.597912 26 H 2.106012 4.265006 5.426594 4.127512 3.377388 27 H 2.078316 2.756698 5.597227 4.413145 3.401987 28 H 2.154999 3.459301 5.962246 4.202462 2.798054 29 H 2.813022 2.138510 4.663933 3.518864 2.784798 30 H 3.429608 2.139973 5.825684 4.912333 4.038259 31 H 4.226195 2.120491 5.916739 5.762969 5.269353 32 H 4.836237 2.118118 5.090001 5.666134 5.650136 33 H 4.890161 2.131879 5.775004 5.830449 5.508119 34 H 4.460722 2.094023 3.168914 4.196721 4.685224 35 H 4.556789 2.141687 4.250011 4.487817 4.573593 36 H 3.305657 2.861781 3.244061 2.439841 2.599015 37 H 4.487544 3.444507 2.393486 3.050801 3.903033 38 S 6.018376 6.019937 5.711500 6.568955 7.009909 39 Ni 2.352649 2.175415 2.925569 2.951760 3.169146 11 12 13 14 15 11 C 0.000000 12 C 2.422421 0.000000 13 C 3.784892 1.530820 0.000000 14 C 5.318083 3.452138 2.416706 0.000000 15 C 5.169117 3.658766 2.476693 2.387650 0.000000 16 C 4.821583 3.794571 2.971193 3.771417 1.524514 17 H 5.766764 5.769258 5.390547 5.946942 3.813464 18 H 5.662200 5.453457 4.966720 4.827821 3.086572 19 H 4.871945 5.419464 5.410720 5.821245 4.221028 20 H 3.209151 4.177360 4.621386 5.935645 4.491201 21 H 4.303111 4.474028 4.488407 6.031826 4.125170 22 H 3.272852 2.506722 2.656416 4.863226 3.673062 23 H 2.473034 3.166743 3.971287 6.054204 5.002929 24 H 1.110666 2.698633 4.174491 5.964772 5.900153 25 H 1.102090 3.375190 4.586204 6.041050 5.579906 26 H 1.104110 2.687497 4.028490 5.123883 5.394401 27 H 2.543730 1.106473 2.163031 3.329212 4.144259 28 H 2.785663 1.111630 2.159220 4.292610 4.497133 29 H 4.206909 2.186170 1.098631 3.180023 2.444335 30 H 4.568252 2.159254 1.103002 2.359715 3.122126 31 H 5.113410 3.272697 2.614884 1.099356 3.356584 32 H 5.873575 4.311546 3.380566 1.099821 2.644595 33 H 6.097646 3.983641 2.679416 1.106254 2.591929 34 H 5.733253 4.465808 3.406662 2.590182 1.105097 35 H 5.989097 4.174310 2.748169 2.582298 1.108891 36 H 4.711412 3.532593 2.748131 4.163482 2.177328 37 H 5.816644 4.893945 4.006134 4.546635 2.161812 38 S 5.839750 6.636114 7.035482 6.275012 6.629698 39 Ni 3.173075 2.944513 3.027962 3.236071 2.805776 16 17 18 19 20 16 C 0.000000 17 H 2.640797 0.000000 18 H 2.642527 1.801463 0.000000 19 H 3.373488 1.802922 1.790566 0.000000 20 H 3.384538 2.949003 3.574983 2.311473 0.000000 21 H 2.678612 2.530437 3.733064 3.074137 1.789897 22 H 2.848182 4.479676 4.961722 4.726902 3.090568 23 H 4.052198 4.835487 5.469609 4.636467 2.433366 24 H 5.525388 6.606770 6.650892 5.851980 3.962750 25 H 5.004551 5.421777 5.485571 4.381865 2.622862 26 H 5.314537 6.291855 5.883887 5.202637 3.932810 27 H 4.538312 6.410827 5.834013 5.819392 4.782861 28 H 4.518166 6.529708 6.413729 6.296289 4.772868 29 H 2.533178 5.037041 4.939723 5.385620 4.485255 30 H 3.882319 6.401797 5.887831 6.463380 5.716924 31 H 4.602031 6.747981 5.634034 6.418283 6.316964 32 H 4.071674 5.897424 4.520648 5.680771 6.204963 33 H 4.017058 6.386397 5.404625 6.535540 6.605363 34 H 2.164843 3.749869 2.582678 4.032218 4.848788 35 H 2.177417 4.560031 3.989632 5.223810 5.412410 36 H 1.097377 3.302675 3.672960 4.115943 3.523985 37 H 1.104272 2.222994 2.511549 3.472573 3.902474 38 S 6.937977 6.761687 5.433665 5.150720 6.072933 39 Ni 2.937753 3.942337 3.008476 3.077031 3.117698 21 22 23 24 25 21 H 0.000000 22 H 2.489215 0.000000 23 H 2.565421 1.764189 0.000000 24 H 4.828133 3.456853 2.528261 0.000000 25 H 4.002767 3.624833 2.421248 1.797431 0.000000 26 H 5.170030 4.156085 3.560175 1.809760 1.787282 27 H 5.359076 3.584330 4.012067 2.878907 3.572753 28 H 4.894266 2.591116 3.182762 2.599426 3.769020 29 H 3.939732 2.072176 3.702761 4.512336 4.877211 30 H 5.535413 3.545708 4.888309 4.812671 5.477871 31 H 6.599559 5.177023 6.208586 5.669546 5.951847 32 H 6.413738 5.614918 6.706112 6.646058 6.477548 33 H 6.426531 5.135230 6.541197 6.637978 6.855395 34 H 4.678184 4.624618 5.779078 6.583231 6.047971 35 H 4.778902 4.097990 5.643805 6.600780 6.483910 36 H 2.469483 2.075492 3.540679 5.218795 4.969956 37 H 2.938641 3.696632 4.833778 6.529080 5.882343 38 S 7.538603 7.831029 7.571654 6.847504 5.692799 39 Ni 3.966128 3.730955 4.076137 4.196384 3.410552 26 27 28 29 30 26 H 0.000000 27 H 2.329847 0.000000 28 H 3.200173 1.794685 0.000000 29 H 4.687371 3.088837 2.507347 0.000000 30 H 4.687395 2.485568 2.459054 1.758604 0.000000 31 H 4.757856 2.839274 4.034283 3.590386 2.332273 32 H 5.586107 4.104774 5.247487 4.080213 3.452330 33 H 6.010876 4.020906 4.637978 3.192823 2.313323 34 H 5.824941 4.771947 5.405983 3.527770 3.991998 35 H 6.246805 4.705680 4.840957 2.515856 3.074775 36 H 5.360269 4.461653 4.014032 1.966619 3.618335 37 H 6.332731 5.638188 5.579667 3.468317 4.835627 38 S 5.126847 6.096036 7.636936 7.780889 7.676238 39 Ni 3.108453 3.000007 4.025793 3.567345 3.935023 31 32 33 34 35 31 H 0.000000 32 H 1.793312 0.000000 33 H 1.797896 1.806240 0.000000 34 H 3.609688 2.360504 2.924691 0.000000 35 H 3.589388 2.955223 2.289628 1.793259 0.000000 36 H 4.884811 4.697961 4.261564 3.082408 2.479810 37 H 5.480962 4.690254 4.672402 2.458913 2.543826 38 S 6.203712 5.754414 7.354591 6.124379 7.642273 39 Ni 3.530476 3.325868 4.173272 2.893236 3.865811 36 37 38 39 36 H 0.000000 37 H 1.757249 0.000000 38 S 7.736341 7.495717 0.000000 39 Ni 3.547730 3.809750 4.283648 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.183777 -1.716311 -0.306037 2 16 0 -2.861772 -1.368039 0.753429 3 16 0 -2.700722 1.526218 -0.690297 4 16 0 -1.249675 1.349448 0.684624 5 7 0 1.594893 1.528734 -0.540064 6 7 0 1.625355 -0.141630 1.698371 7 7 0 1.829374 -1.286025 -1.015733 8 6 0 0.916008 2.586935 -1.325635 9 6 0 2.064404 2.087426 0.754353 10 6 0 2.592773 0.972111 1.674901 11 6 0 0.806963 -0.129873 2.916420 12 6 0 2.198976 -1.475832 1.460804 13 6 0 2.827313 -1.592855 0.069794 14 6 0 1.568170 -2.543258 -1.760987 15 6 0 2.383374 -0.312181 -2.003078 16 6 0 2.742531 1.016800 -1.348129 17 1 0 1.627235 3.400297 -1.569182 18 1 0 0.534770 2.146076 -2.261077 19 1 0 0.073203 2.991468 -0.751641 20 1 0 1.191523 2.571490 1.227218 21 1 0 2.837282 2.865539 0.587885 22 1 0 3.579600 0.613170 1.344183 23 1 0 2.741746 1.393175 2.686552 24 1 0 1.393272 -0.425173 3.812310 25 1 0 0.406771 0.884526 3.075926 26 1 0 -0.044725 -0.820493 2.787070 27 1 0 1.364576 -2.197732 1.543981 28 1 0 2.965232 -1.747127 2.219075 29 1 0 3.696042 -0.928603 -0.035415 30 1 0 3.209687 -2.618313 -0.067456 31 1 0 1.218685 -3.316157 -1.061651 32 1 0 0.790955 -2.360030 -2.517274 33 1 0 2.497232 -2.889659 -2.251545 34 1 0 1.595921 -0.154582 -2.762235 35 1 0 3.268546 -0.749191 -2.508185 36 1 0 3.628528 0.918121 -0.708201 37 1 0 3.011648 1.752649 -2.126279 38 16 0 -4.033284 -0.091683 -0.350572 39 28 0 0.247483 -0.031670 -0.205397 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4115092 0.2161742 0.1974748 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3059.1208983620 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54439 LenP2D= 112977. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 4.91D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 Lowest energy guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999693 0.007687 0.007524 -0.022332 Ang= 2.84 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.995378 0.092660 -0.008777 -0.023654 Ang= 11.02 deg. Inv3: Mode=1 IEnd= 21178947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1244. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1341 621. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1244. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1163 906. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= -2.54D-02 DF= -1.66D-05 DXR= 4.42D-02 DFR= 1.95D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= -1.50D-02 DF= -7.11D-06 DXR= 8.10D-02 DFR= 6.61D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 5 DX= 7.89D-02 DF= -1.21D-06 DXR= 2.65D-02 DFR= 7.02D-04 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Minimum is close to point 3 DX= -4.43D-03 DF= -1.03D-08 DXR= 2.27D-02 DFR= 5.14D-04 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=7.93D-05 Max=1.84D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.95D-05 Max=5.44D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.37D-04 Max=2.43D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.42D-05 Max=1.04D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.97D-05 Max=3.29D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.22D-05 Max=2.35D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.41D-05 Max=1.52D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.01D-06 Max=2.47D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.57D-06 Max=2.39D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.24D-06 Max=1.24D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.52D-06 Max=8.78D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.61D-07 Max=4.52D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.11D-07 Max=1.69D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.44D-07 Max=1.32D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.33D-07 Max=6.76D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.04D-07 Max=6.29D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.63D-08 Max=1.71D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.74D-08 Max=1.21D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.39D-08 Max=4.73D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=6.88D-09 Max=3.23D-07 NDo= 1 Linear equations converged to 4.135D-08 4.135D-07 after 19 iterations. Minimum is close to point 2 DX= 2.50D-04 DF= -8.19D-12 DXR= 2.50D-04 DFR= 6.35D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.56D-06 Max=3.06D-04 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.45D-06 Max=1.66D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.05D-06 Max=5.60D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.67D-07 Max=3.76D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.14D-07 Max=3.28D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.83D-07 Max=1.53D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.10D-07 Max=1.88D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.65D-08 Max=8.63D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.63D-08 Max=3.56D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.82D-08 Max=1.74D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.67D-09 Max=6.48D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.67D-09 Max=5.46D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.71D-09 Max=3.28D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.76D-09 Max=1.58D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.80D-10 Max=4.69D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.56D-10 Max=4.28D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.21D-10 Max=2.29D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=2.25D-10 Max=1.60D-08 NDo= 1 Linear equations converged to 1.716D-09 1.716D-08 after 17 iterations. Error on total polarization charges = 0.02171 SCF Done: E(RMN15L) = -4018.68840837 a.u. after 19 cycles Convg = 0.5019D-08 85 Fock formations. S**2 = 0.0000 -V/T = 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54439 LenP2D= 112977. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.006021193 -0.000559193 0.000131599 2 16 -0.003588342 0.001891781 -0.002062761 3 16 0.003781647 0.004634503 0.002349482 4 16 -0.000405313 -0.005119433 -0.003291518 5 7 -0.000077603 0.002573762 -0.002570247 6 7 0.002171864 -0.003183044 0.004872805 7 7 0.003705149 0.006758641 0.000868058 8 6 0.000853205 0.003459565 -0.001717476 9 6 -0.001308580 -0.002038107 0.001372611 10 6 -0.002014071 -0.000725036 -0.000532530 11 6 0.001745673 -0.000301251 -0.001782494 12 6 0.001608241 0.003341357 0.000159186 13 6 -0.004056273 0.000418285 -0.000023512 14 6 -0.007262034 0.003616277 0.002742895 15 6 -0.000981498 0.000715721 0.000793158 16 6 0.000009864 -0.001824638 -0.001391447 17 1 0.000825055 -0.000071002 -0.000135071 18 1 -0.000079288 -0.000164707 -0.000115342 19 1 0.002257903 0.000448864 -0.001575538 20 1 -0.000149043 -0.000136023 -0.000334748 21 1 -0.000173098 -0.000452349 -0.000494060 22 1 -0.000008812 0.000128482 0.000127159 23 1 0.000438140 -0.000387839 0.000342618 24 1 -0.000058135 -0.000254989 0.000632442 25 1 -0.000053414 0.000172230 -0.000176273 26 1 -0.000221946 -0.000215184 -0.000174172 27 1 0.000236761 -0.000116481 -0.000421398 28 1 0.000385066 -0.000542478 0.001430726 29 1 0.000224805 -0.000845146 0.000851131 30 1 -0.000329985 0.000060580 0.000625499 31 1 -0.001416034 -0.000208805 0.000498271 32 1 -0.000368770 -0.000462144 -0.000736771 33 1 -0.000303831 0.000207411 0.000162665 34 1 -0.000013428 -0.000337861 -0.000180069 35 1 0.001224191 0.001294708 -0.000267369 36 1 0.000001330 0.000102491 0.000690459 37 1 -0.000114650 -0.000734004 -0.000423330 38 16 -0.000567786 -0.006416942 0.002432309 39 28 -0.001938152 -0.004728001 -0.002676948 ------------------------------------------------------------------- Cartesian Forces: Max 0.007262034 RMS 0.002061412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014408727 RMS 0.003762053 Search for a local minimum. Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 DE= -5.01D-04 DEPred=-4.46D-03 R= 1.12D-01 Trust test= 1.12D-01 RLast= 3.81D-01 DXMaxT set to 2.12D-01 ITU= 0 -1 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00463 0.00539 0.00575 0.00642 0.00649 Eigenvalues --- 0.00746 0.01290 0.01423 0.01630 0.01777 Eigenvalues --- 0.02197 0.02605 0.02976 0.03057 0.03476 Eigenvalues --- 0.03820 0.04061 0.04433 0.04574 0.04839 Eigenvalues --- 0.04940 0.05305 0.05390 0.05397 0.05521 Eigenvalues --- 0.05700 0.05802 0.06038 0.06148 0.06198 Eigenvalues --- 0.06795 0.07227 0.07344 0.07481 0.07522 Eigenvalues --- 0.07589 0.07828 0.07832 0.08046 0.08273 Eigenvalues --- 0.08619 0.09123 0.09164 0.09268 0.09363 Eigenvalues --- 0.09427 0.10577 0.10853 0.12638 0.13085 Eigenvalues --- 0.13865 0.14431 0.14525 0.15065 0.15316 Eigenvalues --- 0.15948 0.15988 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16043 0.16152 0.16436 Eigenvalues --- 0.17058 0.17806 0.18225 0.19587 0.21404 Eigenvalues --- 0.23299 0.24688 0.25286 0.28176 0.28487 Eigenvalues --- 0.29510 0.29640 0.29938 0.30801 0.31188 Eigenvalues --- 0.32408 0.32585 0.32656 0.32678 0.32794 Eigenvalues --- 0.32867 0.32918 0.32964 0.32987 0.33086 Eigenvalues --- 0.33125 0.33231 0.33265 0.33286 0.33303 Eigenvalues --- 0.33410 0.33457 0.33548 0.33560 0.33639 Eigenvalues --- 0.33707 0.33716 0.33757 0.34008 0.34571 Eigenvalues --- 0.34721 0.34816 0.35321 0.36035 0.61549 Eigenvalues --- 0.97494 RFO step: Lambda=-3.76763283D-03 EMin= 4.62961599D-03 Quartic linear search produced a step of -0.50225. Iteration 1 RMS(Cart)= 0.07407074 RMS(Int)= 0.00121345 Iteration 2 RMS(Cart)= 0.00210919 RMS(Int)= 0.00022657 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00022657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80743 0.00110 0.00036 0.00193 0.00227 3.80970 R2 4.18166 -0.00263 0.00975 -0.00444 0.00529 4.18694 R3 3.88215 -0.00351 -0.00759 0.00206 -0.00552 3.87663 R4 3.79228 -0.00269 -0.00075 -0.00628 -0.00703 3.78525 R5 4.01261 0.00528 -0.02313 0.02739 0.00429 4.01689 R6 4.20060 -0.00362 -0.00796 -0.02357 -0.03152 4.16907 R7 2.80151 0.00301 -0.00470 0.00336 -0.00134 2.80017 R8 2.80807 -0.00237 -0.00498 0.00454 -0.00043 2.80764 R9 2.82330 -0.00370 -0.00781 0.00273 -0.00463 2.81867 R10 2.78814 0.00125 -0.00808 0.00143 -0.00637 2.78177 R11 2.77317 -0.00204 -0.00122 -0.00296 -0.00418 2.76899 R12 2.78090 -0.01313 -0.00525 0.00272 -0.00275 2.77815 R13 4.44586 -0.00003 -0.05666 0.04352 -0.01314 4.43272 R14 2.84615 0.00728 0.00800 -0.01035 -0.00215 2.84400 R15 2.80563 -0.00261 0.00094 -0.00289 -0.00195 2.80368 R16 2.82205 0.00432 -0.00258 -0.00045 -0.00330 2.81875 R17 2.09301 0.00052 0.00140 -0.00000 0.00140 2.09441 R18 2.08277 0.00018 0.00118 -0.00083 0.00035 2.08313 R19 2.07305 -0.00240 -0.00239 0.00090 -0.00149 2.07156 R20 2.90951 0.00197 0.00112 0.00264 0.00367 2.91318 R21 2.08713 -0.00007 0.00104 -0.00102 0.00002 2.08715 R22 2.09624 -0.00040 0.00124 -0.00056 0.00068 2.09692 R23 2.08045 -0.00008 0.00177 -0.00157 0.00020 2.08065 R24 2.08977 0.00022 0.00124 -0.00028 0.00096 2.09073 R25 2.09885 0.00058 0.00203 -0.00068 0.00135 2.10021 R26 2.08265 0.00015 0.00074 -0.00056 0.00017 2.08282 R27 2.08647 0.00034 0.00037 -0.00004 0.00033 2.08679 R28 2.89283 -0.00302 -0.00492 0.00197 -0.00327 2.88956 R29 2.09093 -0.00011 0.00118 -0.00082 0.00037 2.09130 R30 2.10068 0.00142 0.00027 0.00189 0.00216 2.10284 R31 2.07611 -0.00034 -0.00070 -0.00010 -0.00079 2.07532 R32 2.08437 -0.00025 -0.00122 0.00112 -0.00010 2.08427 R33 2.07748 0.00096 -0.00092 0.00138 0.00046 2.07794 R34 2.07836 0.00069 -0.00206 0.00151 -0.00055 2.07781 R35 2.09052 -0.00039 -0.00124 0.00163 0.00039 2.09091 R36 2.88091 -0.00479 -0.01354 0.00648 -0.00708 2.87384 R37 2.08833 0.00008 -0.00092 0.00094 0.00002 2.08835 R38 2.09550 0.00061 0.00124 -0.00071 0.00053 2.09603 R39 2.07374 0.00042 0.00164 -0.00114 0.00050 2.07424 R40 2.08677 -0.00026 0.00043 -0.00017 0.00026 2.08703 A1 1.96402 0.00094 0.02048 -0.00222 0.01839 1.98240 A2 1.87522 0.00089 0.00494 0.00199 0.00746 1.88267 A3 1.85151 -0.00105 -0.00116 -0.00391 -0.00436 1.84715 A4 1.84150 0.00218 -0.00418 0.02078 0.01653 1.85804 A5 1.91549 0.00152 0.00440 0.00084 0.00555 1.92105 A6 1.88572 -0.00554 0.00019 -0.00198 -0.00194 1.88378 A7 1.93614 0.00467 0.00442 -0.00666 -0.00246 1.93368 A8 1.95284 -0.00492 -0.00554 0.00337 -0.00239 1.95045 A9 2.01112 0.00498 0.00677 -0.00649 0.00043 2.01155 A10 1.91332 0.00783 0.00761 -0.00515 0.00258 1.91590 A11 1.93761 0.00233 -0.00560 0.00473 -0.00073 1.93687 A12 1.92268 0.00363 0.00046 -0.00397 -0.00346 1.91921 A13 1.71129 -0.01427 -0.00301 0.00737 0.00421 1.71550 A14 1.88162 0.00468 0.00632 -0.00715 -0.00099 1.88063 A15 1.94289 -0.00477 0.00349 0.01204 0.01542 1.95831 A16 1.86043 -0.00002 0.00009 0.00626 0.00656 1.86699 A17 1.92479 -0.00128 -0.00201 0.00135 -0.00066 1.92413 A18 1.89930 -0.00020 -0.00145 0.00157 0.00012 1.89942 A19 1.91535 0.00197 0.00664 -0.00367 0.00297 1.91832 A20 1.90629 0.00016 -0.00092 0.00011 -0.00080 1.90548 A21 1.91516 -0.00046 -0.00130 -0.00022 -0.00152 1.91364 A22 1.90270 -0.00018 -0.00100 0.00090 -0.00011 1.90259 A23 1.93574 0.00203 0.01304 0.00587 0.01833 1.95407 A24 1.86296 -0.00190 0.00037 -0.00101 -0.00023 1.86273 A25 1.93173 0.00019 -0.00267 -0.00320 -0.00598 1.92575 A26 1.90999 0.00269 -0.00278 0.00489 0.00198 1.91197 A27 1.93773 -0.00334 -0.00612 -0.00592 -0.01157 1.92616 A28 1.88332 0.00040 -0.00213 -0.00048 -0.00267 1.88065 A29 1.90849 0.01441 -0.00834 0.01468 0.00616 1.91465 A30 1.92453 -0.00543 0.00585 -0.00100 0.00516 1.92968 A31 1.94035 -0.00317 0.00041 -0.00784 -0.00762 1.93273 A32 1.94355 -0.00492 0.00656 -0.00338 0.00290 1.94645 A33 1.89375 -0.00363 -0.00295 -0.00040 -0.00299 1.89077 A34 1.85271 0.00216 -0.00137 -0.00284 -0.00424 1.84847 A35 1.95303 0.00064 0.00149 0.00121 0.00270 1.95572 A36 1.90711 -0.00031 0.00064 -0.00204 -0.00140 1.90571 A37 1.90491 -0.00027 -0.00071 -0.00070 -0.00141 1.90350 A38 1.89617 -0.00003 -0.00107 0.00121 0.00014 1.89631 A39 1.91282 -0.00016 -0.00066 0.00038 -0.00029 1.91254 A40 1.88871 0.00012 0.00030 -0.00010 0.00019 1.88889 A41 1.95627 -0.00532 -0.01544 0.01555 -0.00091 1.95536 A42 1.86026 -0.00349 0.00103 0.00207 0.00381 1.86407 A43 1.96042 0.00652 0.00437 -0.00791 -0.00341 1.95701 A44 1.90494 -0.00033 -0.00901 0.00774 -0.00102 1.90392 A45 1.89467 0.00324 0.01870 -0.01645 0.00270 1.89737 A46 1.88526 -0.00076 -0.00042 -0.00054 -0.00120 1.88407 A47 1.94699 0.00148 0.00216 0.00776 0.00921 1.95620 A48 1.90894 -0.00502 -0.00023 0.00224 0.00235 1.91129 A49 1.90648 0.00508 -0.00621 0.00061 -0.00551 1.90096 A50 1.94482 0.00509 -0.00309 -0.01211 -0.01515 1.92967 A51 1.90332 -0.00690 0.00641 0.00086 0.00760 1.91092 A52 1.85050 0.00026 0.00080 0.00042 0.00115 1.85166 A53 1.90917 -0.00046 0.00310 -0.00195 0.00116 1.91033 A54 1.90543 0.00089 0.00470 0.00144 0.00614 1.91157 A55 1.91771 -0.00006 -0.00851 0.00440 -0.00411 1.91360 A56 1.90700 -0.00061 0.00190 0.00163 0.00355 1.91055 A57 1.90596 0.00055 -0.00008 -0.00166 -0.00175 1.90421 A58 1.91848 -0.00031 -0.00110 -0.00386 -0.00496 1.91352 A59 1.95178 0.00168 -0.00973 -0.00193 -0.01214 1.93964 A60 1.85755 0.00214 -0.00405 -0.00197 -0.00574 1.85181 A61 1.91803 -0.00226 0.01088 0.00011 0.01100 1.92902 A62 1.91631 -0.00205 0.00385 -0.00017 0.00373 1.92004 A63 1.92963 0.00023 -0.00135 0.00104 -0.00013 1.92950 A64 1.88819 0.00026 0.00063 0.00299 0.00355 1.89174 A65 1.92847 -0.00817 -0.01492 0.01150 -0.00283 1.92564 A66 1.91304 0.00516 0.00078 -0.00825 -0.00753 1.90551 A67 1.91771 0.00007 0.01753 -0.00656 0.01080 1.92852 A68 1.94158 0.00050 0.00771 -0.00896 -0.00162 1.93995 A69 1.91301 0.00376 -0.01026 0.00889 -0.00154 1.91148 A70 1.84843 -0.00092 0.00014 0.00285 0.00314 1.85157 A71 1.77368 0.00088 0.00419 -0.00306 0.00191 1.77559 A72 1.62642 0.00039 -0.01500 -0.00143 -0.01640 1.61002 A73 1.96062 -0.00371 0.02257 -0.02472 -0.00241 1.95822 A74 1.67047 -0.00125 0.00187 -0.00931 -0.00766 1.66281 D1 1.34817 -0.00188 -0.01786 0.00294 -0.01448 1.33370 D2 -0.21922 0.00090 -0.00713 0.00552 -0.00196 -0.22118 D3 1.48257 -0.00071 -0.00958 -0.00792 -0.01737 1.46520 D4 -0.96059 0.00065 0.05380 -0.02137 0.03250 -0.92809 D5 1.50513 -0.00174 0.03709 -0.01833 0.01908 1.52421 D6 -0.32766 0.00197 -0.04491 0.03398 -0.01072 -0.33838 D7 -1.08801 -0.00106 0.00715 -0.01019 -0.00331 -1.09132 D8 -3.05736 0.00277 -0.01385 0.01592 0.00186 -3.05551 D9 1.09473 0.00222 0.00240 -0.00450 -0.00221 1.09251 D10 -3.09777 0.00152 -0.00082 -0.00257 -0.00352 -3.10128 D11 -1.01709 0.00234 0.00102 -0.00271 -0.00181 -1.01891 D12 -1.01847 -0.00096 -0.00579 0.00433 -0.00133 -1.01979 D13 1.07223 -0.00167 -0.00901 0.00626 -0.00263 1.06959 D14 -3.13028 -0.00084 -0.00717 0.00612 -0.00093 -3.13121 D15 3.00041 0.00643 0.00860 0.05386 0.06223 3.06264 D16 0.92113 0.00320 0.00433 0.04529 0.04956 0.97069 D17 -1.12396 0.00372 0.00807 0.04814 0.05603 -1.06793 D18 -1.20024 0.00345 0.01454 0.04776 0.06183 -1.13842 D19 3.00366 0.00022 0.01027 0.03919 0.04916 3.05282 D20 0.95857 0.00074 0.01401 0.04205 0.05563 1.01420 D21 -1.77232 -0.00210 0.00517 -0.03857 -0.03367 -1.80599 D22 2.36512 -0.00077 0.00483 -0.02939 -0.02475 2.34037 D23 0.34074 -0.00266 -0.00616 -0.02432 -0.03035 0.31039 D24 2.41057 -0.00326 -0.00308 -0.03435 -0.03778 2.37278 D25 0.26482 -0.00193 -0.00342 -0.02516 -0.02886 0.23596 D26 -1.75957 -0.00382 -0.01440 -0.02010 -0.03446 -1.79402 D27 -1.77269 -0.00248 0.00061 0.01932 0.01972 -1.75297 D28 2.36793 -0.00235 -0.00583 0.01443 0.00848 2.37641 D29 0.31794 0.00035 -0.00808 0.02342 0.01520 0.33315 D30 2.27531 -0.00566 0.00766 0.01526 0.02256 2.29787 D31 0.13275 -0.00553 0.00122 0.01037 0.01132 0.14407 D32 -1.91724 -0.00283 -0.00103 0.01936 0.01804 -1.89920 D33 0.36572 0.00432 0.00274 0.01292 0.01550 0.38122 D34 -1.77685 0.00445 -0.00369 0.00804 0.00426 -1.77259 D35 2.45635 0.00715 -0.00595 0.01702 0.01098 2.46733 D36 -1.24977 0.00146 0.00265 -0.00185 0.00081 -1.24896 D37 0.85100 0.00163 0.00269 -0.00092 0.00178 0.85277 D38 2.91320 0.00143 0.00301 -0.00263 0.00038 2.91358 D39 1.02395 0.00611 0.00255 -0.00385 -0.00124 1.02271 D40 3.12472 0.00628 0.00259 -0.00292 -0.00027 3.12445 D41 -1.09626 0.00608 0.00291 -0.00463 -0.00167 -1.09793 D42 2.90035 -0.00773 -0.00358 0.00523 0.00159 2.90193 D43 -1.28207 -0.00756 -0.00354 0.00616 0.00256 -1.27951 D44 0.78014 -0.00776 -0.00322 0.00444 0.00115 0.78129 D45 -1.09205 -0.00563 -0.02749 -0.00132 -0.02913 -1.12118 D46 3.10808 0.00002 -0.00879 -0.02094 -0.02977 3.07831 D47 1.04666 -0.00050 -0.01139 -0.01718 -0.02879 1.01787 D48 2.94837 -0.00515 -0.02046 -0.00474 -0.02548 2.92289 D49 0.86531 0.00051 -0.00176 -0.02436 -0.02612 0.83919 D50 -1.19611 -0.00002 -0.00435 -0.02060 -0.02514 -1.22125 D51 0.93614 -0.00300 -0.01767 -0.00550 -0.02341 0.91273 D52 -1.14692 0.00265 0.00103 -0.02512 -0.02405 -1.17097 D53 3.07485 0.00213 -0.00157 -0.02136 -0.02307 3.05178 D54 3.09805 -0.00485 -0.01594 0.01136 -0.00454 3.09351 D55 -1.51268 -0.00549 -0.02843 0.00234 -0.02593 -1.53861 D56 -1.02889 -0.00331 -0.01744 0.00945 -0.00813 -1.03703 D57 0.64356 -0.00395 -0.02993 0.00043 -0.02953 0.61404 D58 0.99503 -0.00629 -0.02496 0.01692 -0.00811 0.98691 D59 2.66748 -0.00693 -0.03745 0.00790 -0.02951 2.63798 D60 -1.96033 0.00902 0.02174 -0.00567 0.01589 -1.94444 D61 2.16331 0.00507 0.02437 0.00286 0.02725 2.19056 D62 0.14510 0.00472 0.02698 0.00077 0.02764 0.17274 D63 2.28821 0.00889 0.01581 -0.01565 -0.00016 2.28805 D64 0.12867 0.00495 0.01844 -0.00711 0.01119 0.13986 D65 -1.88953 0.00460 0.02104 -0.00920 0.01159 -1.87795 D66 0.99022 0.00223 -0.01193 -0.00082 -0.01270 0.97752 D67 3.07615 0.00175 -0.00482 0.00085 -0.00394 3.07220 D68 -1.10188 0.00188 -0.00852 -0.00027 -0.00876 -1.11064 D69 3.07794 -0.00092 -0.00439 0.01294 0.00852 3.08646 D70 -1.11933 -0.00140 0.00272 0.01461 0.01728 -1.10204 D71 0.98583 -0.00127 -0.00098 0.01349 0.01247 0.99830 D72 -1.05925 -0.00094 -0.02032 -0.05645 -0.07679 -1.13604 D73 3.13129 -0.00075 -0.01707 -0.05389 -0.07095 3.06034 D74 1.09065 -0.00109 -0.02115 -0.05638 -0.07760 1.01305 D75 -3.10679 -0.00399 -0.02990 -0.05805 -0.08806 3.08834 D76 1.08375 -0.00380 -0.02665 -0.05549 -0.08221 1.00154 D77 -0.95689 -0.00414 -0.03073 -0.05798 -0.08886 -1.04575 D78 -0.82915 0.00139 -0.00447 -0.04349 -0.04856 -0.87771 D79 1.30203 0.00113 0.00148 -0.03696 -0.03583 1.26621 D80 -2.94821 -0.00124 0.00174 -0.04257 -0.04113 -2.98935 D81 1.22162 0.00193 0.00212 -0.03821 -0.03645 1.18516 D82 -2.93038 0.00167 0.00807 -0.03168 -0.02372 -2.95410 D83 -0.89744 -0.00071 0.00833 -0.03729 -0.02903 -0.92647 D84 -2.98453 0.00208 -0.00591 -0.03934 -0.04557 -3.03010 D85 -0.85334 0.00182 0.00004 -0.03281 -0.03283 -0.88618 D86 1.17959 -0.00056 0.00030 -0.03843 -0.03814 1.14145 D87 -1.00122 0.01058 0.03181 0.06318 0.09510 -0.90613 D88 1.13788 0.00881 0.03083 0.06293 0.09377 1.23166 D89 -3.10851 0.00787 0.03392 0.05690 0.09094 -3.01757 D90 1.05540 0.00281 0.01868 0.08015 0.09860 1.15401 D91 -3.08867 0.00104 0.01770 0.07991 0.09728 -2.99139 D92 -1.05188 0.00010 0.02079 0.07388 0.09444 -0.95744 D93 3.10635 0.00355 0.02358 0.07453 0.09813 -3.07871 D94 -1.03773 0.00178 0.02260 0.07428 0.09680 -0.94092 D95 0.99907 0.00084 0.02569 0.06825 0.09397 1.09303 D96 -0.88706 -0.00494 -0.00130 0.00566 0.00400 -0.88306 D97 1.24198 -0.00370 -0.00545 -0.00300 -0.00858 1.23340 D98 -3.00291 -0.00222 -0.00711 0.00063 -0.00664 -3.00955 D99 1.17076 -0.00256 -0.00984 0.00190 -0.00819 1.16257 D100 -2.98338 -0.00132 -0.01399 -0.00676 -0.02077 -3.00415 D101 -0.94508 0.00016 -0.01565 -0.00313 -0.01883 -0.96391 D102 -3.03038 -0.00339 -0.00747 0.00613 -0.00150 -3.03188 D103 -0.90134 -0.00214 -0.01162 -0.00253 -0.01408 -0.91542 D104 1.13696 -0.00067 -0.01328 0.00110 -0.01214 1.12482 Item Value Threshold Converged? Maximum Force 0.014409 0.000450 NO RMS Force 0.003762 0.000300 NO Maximum Displacement 0.280046 0.001800 NO RMS Displacement 0.074030 0.001200 NO Predicted change in Energy=-3.299787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.132518 -1.759563 -0.497932 2 16 0 -2.875998 -1.488290 0.477242 3 16 0 -2.657497 1.467290 -0.833151 4 16 0 -1.270977 1.232064 0.593210 5 7 0 1.695941 1.558392 -0.480224 6 7 0 1.535993 -0.242292 1.719118 7 7 0 1.908793 -1.226091 -0.992721 8 6 0 1.151286 2.682602 -1.277214 9 6 0 2.038586 2.022972 0.888782 10 6 0 2.505091 0.863418 1.791169 11 6 0 0.638453 -0.254059 2.877280 12 6 0 2.118293 -1.572783 1.491072 13 6 0 2.807082 -1.671806 0.129501 14 6 0 1.571464 -2.421502 -1.804143 15 6 0 2.583876 -0.257477 -1.904300 16 6 0 2.906202 1.041631 -1.182382 17 1 0 1.915942 3.476496 -1.392955 18 1 0 0.865712 2.306922 -2.273443 19 1 0 0.263810 3.094956 -0.783190 20 1 0 1.122471 2.473605 1.310121 21 1 0 2.815305 2.814204 0.844408 22 1 0 3.511466 0.514389 1.512493 23 1 0 2.591409 1.241788 2.827238 24 1 0 1.159172 -0.573955 3.805551 25 1 0 0.233138 0.759176 3.031813 26 1 0 -0.205527 -0.936144 2.672583 27 1 0 1.283216 -2.298049 1.527768 28 1 0 2.849562 -1.851485 2.282169 29 1 0 3.729521 -1.075922 0.119641 30 1 0 3.115178 -2.715186 -0.051978 31 1 0 1.120789 -3.187977 -1.157205 32 1 0 0.857709 -2.141281 -2.592173 33 1 0 2.491058 -2.830624 -2.263731 34 1 0 1.873089 -0.065785 -2.728497 35 1 0 3.504522 -0.703576 -2.332858 36 1 0 3.713379 0.899291 -0.452302 37 1 0 3.278559 1.785124 -1.909213 38 16 0 -4.004094 -0.161836 -0.607312 39 28 0 0.287660 -0.075688 -0.259820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.016005 0.000000 3 S 3.584761 3.240421 0.000000 4 S 3.187411 3.160675 2.003066 0.000000 5 N 4.359968 5.576885 4.368670 3.171963 0.000000 6 N 3.786605 4.749783 5.198280 3.364592 2.846955 7 N 3.127136 5.012362 5.303845 4.320722 2.839244 8 C 5.055281 6.057514 4.022562 3.386725 1.481786 9 C 5.127031 6.054046 5.032597 3.415568 1.485738 10 C 5.035098 6.017729 5.822717 3.978655 2.509370 11 C 4.098162 4.431125 5.252964 3.327380 3.959305 12 C 3.815599 5.096855 6.119823 4.490042 3.724064 13 C 3.990216 5.696666 6.375127 5.027728 3.469953 14 C 3.075039 5.084832 5.826631 5.212994 4.196167 15 C 4.248024 6.082505 5.620869 4.828682 2.472610 16 C 4.962501 6.526001 5.590876 4.542886 1.491576 17 H 6.124581 7.149086 5.026593 4.374789 2.135557 18 H 4.866380 5.997524 3.897746 3.733424 2.113105 19 H 5.059393 5.696774 3.344522 2.778564 2.122220 20 H 5.125791 5.690172 4.460319 2.789978 2.090889 21 H 6.189227 7.144032 5.880471 4.389074 2.141189 22 H 5.547905 6.773637 6.668295 4.922590 2.890846 23 H 5.825160 6.547392 6.403148 4.461950 3.441134 24 H 5.017716 5.310014 6.344383 4.414347 4.816937 25 H 4.546224 4.609085 4.878027 2.903923 3.887536 26 H 3.404335 3.500828 4.907018 3.187491 4.447301 27 H 3.198312 4.365590 5.939776 4.456343 4.367438 28 H 4.857403 6.014292 7.144731 5.416613 4.537501 29 H 4.948554 6.628032 6.940442 5.527752 3.381552 30 H 4.376644 6.138366 7.171270 5.935941 4.523394 31 H 2.748163 4.640545 6.004329 5.321772 4.828781 32 H 2.914199 4.877322 5.335973 5.104647 4.341721 33 H 4.170794 6.174146 6.857568 6.230605 4.803808 34 H 4.108282 5.903737 5.144790 4.754293 2.779221 35 H 5.097470 7.015944 6.703153 5.925703 3.437982 36 H 5.527595 7.069971 6.407475 5.103689 2.122558 37 H 5.832162 7.368105 6.041166 5.221711 2.144317 38 S 3.287954 2.051423 2.125648 3.294562 5.955312 39 Ni 2.215635 3.542236 3.373935 2.206178 2.168421 6 7 8 9 10 6 N 0.000000 7 N 2.908765 0.000000 8 C 4.204879 3.991571 0.000000 9 C 2.464443 3.756769 2.431861 0.000000 10 C 1.472052 3.531525 3.815389 1.541588 0.000000 11 C 1.465284 4.187544 5.113394 3.331572 2.431611 12 C 1.470131 2.516608 5.167864 3.646720 2.484904 13 C 2.487179 1.504981 4.866351 3.849477 3.046260 14 C 4.142896 1.483645 5.148406 5.217605 4.958693 15 C 3.771929 1.491618 3.330107 3.646792 3.862525 16 C 3.456100 2.484624 2.404477 2.450613 3.005770 17 H 4.864026 4.719594 1.108315 2.708153 4.160999 18 H 4.784173 3.900058 1.102343 3.384660 4.614362 19 H 4.360874 4.628318 1.096225 2.663545 4.078042 20 H 2.777476 4.428221 2.595922 1.104474 2.176177 21 H 3.426941 4.529989 2.699547 1.109643 2.190469 22 H 2.125500 3.445857 4.249007 2.198684 1.101032 23 H 2.131741 4.598748 4.582185 2.161822 1.106369 24 H 2.145972 4.900064 6.036532 4.003116 2.816961 25 H 2.103220 4.790196 4.807315 3.073989 2.590721 26 H 2.103193 4.241330 5.526044 4.119995 3.370870 27 H 2.080060 2.809503 5.717711 4.432845 3.399593 28 H 2.152206 3.464256 6.009267 4.196502 2.780367 29 H 2.839865 2.138914 4.767075 3.613029 2.838005 30 H 3.427216 2.134892 5.873175 4.949164 4.071339 31 H 4.137958 2.120613 5.871885 5.672954 5.198366 32 H 4.759565 2.121461 5.008508 5.554505 5.563791 33 H 4.845070 2.128150 5.758808 5.805210 5.485286 34 H 4.463863 2.088182 3.190745 4.180311 4.657277 35 H 4.528399 2.148334 4.256560 4.467885 4.523486 36 H 3.280135 2.840042 3.228777 2.422002 2.548413 37 H 4.506855 3.432729 2.393779 3.069671 3.891095 38 S 6.009270 6.020250 5.926006 6.597399 7.012371 39 Ni 2.345696 2.118643 3.064164 2.964693 3.163144 11 12 13 14 15 11 C 0.000000 12 C 2.418788 0.000000 13 C 3.776672 1.529089 0.000000 14 C 5.242523 3.446417 2.414079 0.000000 15 C 5.162188 3.670878 2.487266 2.391237 0.000000 16 C 4.827251 3.821429 3.015559 3.763164 1.520770 17 H 5.812394 5.818400 5.442152 5.922341 3.827554 18 H 5.756754 5.549112 5.037195 4.803782 3.108777 19 H 4.975470 5.513544 5.479348 5.760522 4.228286 20 H 3.182831 4.171050 4.627764 5.819133 4.463968 21 H 4.276154 4.488837 4.542625 5.997882 4.128460 22 H 3.272210 2.509517 2.681095 4.835612 3.623627 23 H 2.460508 3.151347 3.976597 5.992468 4.963396 24 H 1.111381 2.697106 4.175431 5.920480 5.893414 25 H 1.102182 3.371309 4.578020 5.940900 5.561003 26 H 1.104284 2.683546 4.010521 5.040344 5.402704 27 H 2.532745 1.106666 2.160902 3.346634 4.199373 28 H 2.791940 1.112772 2.160571 4.319306 4.487535 29 H 4.223119 2.173420 1.098212 3.188847 2.465500 30 H 4.557616 2.163300 1.102951 2.353591 3.123093 31 H 5.011746 3.258411 2.607293 1.099600 3.359554 32 H 5.790043 4.311050 3.380528 1.099527 2.646042 33 H 6.041592 3.977394 2.677740 1.106461 2.599787 34 H 5.743215 4.487308 3.408783 2.548492 1.105109 35 H 5.963385 4.159278 2.736257 2.639607 1.109169 36 H 4.676698 3.525926 2.787545 4.176475 2.173060 37 H 5.834291 4.917693 4.040917 4.541026 2.157505 38 S 5.805526 6.624018 7.015342 6.133949 6.715108 39 Ni 3.161688 2.942471 3.007765 3.088030 2.830189 16 17 18 19 20 16 C 0.000000 17 H 2.636954 0.000000 18 H 2.637229 1.801707 0.000000 19 H 3.370124 1.801923 1.790010 0.000000 20 H 3.383019 2.990319 3.596615 2.346343 0.000000 21 H 2.694097 2.500655 3.712040 3.039411 1.788458 22 H 2.811881 4.445380 4.954442 4.740965 3.096252 23 H 4.026935 4.822883 5.489033 4.678369 2.444748 24 H 5.526454 6.633499 6.733478 5.942989 3.939052 25 H 4.998448 5.458409 5.562500 4.473372 2.587354 26 H 5.334342 6.364010 6.010674 5.330330 3.904647 27 H 4.597005 6.502026 5.985756 5.955184 4.779319 28 H 4.514027 6.539539 6.479321 6.367874 4.757533 29 H 2.618615 5.128501 5.037051 5.497498 4.562137 30 H 3.928760 6.447737 5.934355 6.513273 5.722739 31 H 4.591069 6.715881 5.612928 6.352130 6.175857 32 H 4.039154 5.841011 4.459615 5.571653 6.049394 33 H 4.041784 6.392869 5.388527 6.501164 6.540664 34 H 2.164293 3.785930 2.617560 4.045279 4.829324 35 H 2.174242 4.569465 4.003742 5.228052 5.388872 36 H 1.097639 3.279877 3.661583 4.102433 3.506765 37 H 1.104408 2.232485 2.495349 3.474521 3.935332 38 S 7.037843 6.992963 5.708395 5.371465 6.074847 39 Ni 2.992705 4.068576 3.172641 3.213638 3.108137 21 22 23 24 25 21 H 0.000000 22 H 2.494018 0.000000 23 H 2.540519 1.761865 0.000000 24 H 4.794868 3.460620 2.511039 0.000000 25 H 3.959225 3.621558 2.415824 1.798178 0.000000 26 H 5.150996 4.155224 3.548261 1.810304 1.787619 27 H 5.380465 3.588194 3.991294 2.859402 3.565310 28 H 4.882314 2.574467 3.151520 2.609634 3.771364 29 H 4.061300 2.125246 3.741411 4.521570 4.906426 30 H 5.609598 3.610369 4.921570 4.826112 5.466910 31 H 6.550116 5.152683 6.136882 5.609237 5.823728 32 H 6.340276 5.562669 6.619734 6.593804 6.358612 33 H 6.452112 5.146864 6.520167 6.610799 6.784368 34 H 4.684844 4.583326 5.752558 6.592548 6.045756 35 H 4.790075 4.033635 5.589705 6.572482 6.451456 36 H 2.480904 2.012296 3.483031 5.179163 4.926537 37 H 2.975910 3.657470 4.816779 6.535715 5.894141 38 S 7.580799 7.838016 7.567493 6.804595 5.660886 39 Ni 3.994970 3.725883 4.070986 4.187487 3.396295 26 27 28 29 30 26 H 0.000000 27 H 2.319858 0.000000 28 H 3.213073 1.794987 0.000000 29 H 4.692724 3.075845 2.460153 0.000000 30 H 4.649226 2.454727 2.502952 1.758993 0.000000 31 H 4.636501 2.833273 4.074820 3.591184 2.328658 32 H 5.504587 4.144822 5.273582 4.090994 3.446466 33 H 5.935303 4.014721 4.663952 3.208307 2.301023 34 H 5.852336 4.842184 5.408234 3.546633 3.965585 35 H 6.234821 4.730853 4.800535 2.490786 3.066036 36 H 5.337748 4.477650 3.973699 2.056416 3.685451 37 H 6.366868 5.697941 5.565667 3.536269 4.871222 38 S 5.078028 6.089140 7.627359 7.821305 7.583668 39 Ni 3.095579 3.020843 4.022251 3.604285 3.873630 31 32 33 34 35 31 H 0.000000 32 H 1.795526 0.000000 33 H 1.797147 1.803024 0.000000 34 H 3.575332 2.314577 2.870928 0.000000 35 H 3.638213 3.023220 2.357164 1.795796 0.000000 36 H 4.891235 4.688175 4.322917 3.082062 2.479777 37 H 5.472953 4.663003 4.695846 2.464231 2.534593 38 S 5.976983 5.612041 7.214787 6.248995 7.723361 39 Ni 3.344510 3.167254 4.057129 2.933948 3.878135 36 37 38 39 36 H 0.000000 37 H 1.759648 0.000000 38 S 7.791625 7.650009 0.000000 39 Ni 3.566958 3.889549 4.306660 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.234602 -1.667771 -0.408189 2 16 0 -2.915463 -1.357286 0.660726 3 16 0 -2.666747 1.612127 -0.612481 4 16 0 -1.217065 1.307237 0.735754 5 7 0 1.699721 1.556057 -0.485638 6 7 0 1.593701 -0.276677 1.690367 7 7 0 1.793178 -1.224473 -1.052407 8 6 0 1.152338 2.711071 -1.235307 9 6 0 2.127797 1.985297 0.870799 10 6 0 2.601441 0.795650 1.729226 11 6 0 0.757218 -0.279625 2.893423 12 6 0 2.118913 -1.621133 1.411305 13 6 0 2.732861 -1.718585 0.014278 14 6 0 1.374885 -2.393968 -1.863896 15 6 0 2.452149 -0.262434 -1.982549 16 6 0 2.854296 1.012738 -1.258012 17 1 0 1.935968 3.481696 -1.378220 18 1 0 0.803414 2.362307 -2.221093 19 1 0 0.305731 3.143242 -0.689235 20 1 0 1.250127 2.457918 1.346391 21 1 0 2.927061 2.751623 0.798476 22 1 0 3.579938 0.419148 1.392982 23 1 0 2.753629 1.152857 2.765225 24 1 0 1.314218 -0.632390 3.788116 25 1 0 0.394319 0.743343 3.084847 26 1 0 -0.118404 -0.930347 2.722275 27 1 0 1.263198 -2.319514 1.480045 28 1 0 2.880358 -1.937150 2.158699 29 1 0 3.672859 -1.152796 -0.034263 30 1 0 2.996333 -2.768061 -0.199459 31 1 0 0.932963 -3.156643 -1.206513 32 1 0 0.631131 -2.077054 -2.609117 33 1 0 2.255434 -2.824550 -2.377207 34 1 0 1.706549 -0.033452 -2.765436 35 1 0 3.334120 -0.730545 -2.465513 36 1 0 3.692889 0.831601 -0.573350 37 1 0 3.213161 1.756379 -1.991449 38 16 0 -4.053302 0.023751 -0.342467 39 28 0 0.251153 -0.035177 -0.217913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4128934 0.2151011 0.1963090 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3056.2029287951 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54441 LenP2D= 112931. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 5.04D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999506 -0.027064 0.003792 0.015546 Ang= -3.60 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+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 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. Inv3: Mode=1 IEnd= 20972208. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 874. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1068 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2302 2026. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 3 and 4. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= -3.56D-02 DF= -9.06D-06 DXR= 9.76D-02 DFR= 9.62D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 5 DX= 7.99D-02 DF= -2.18D-06 DXR= 2.68D-02 DFR= 7.19D-04 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 4 and 5. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=1.50D-04 Max=3.87D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.37D-05 Max=1.17D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.03D-04 Max=4.51D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.84D-04 Max=2.05D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.79D-05 Max=8.07D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.46D-05 Max=5.15D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.74D-05 Max=4.76D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.94D-06 Max=4.74D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.31D-06 Max=6.93D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.39D-06 Max=2.15D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.68D-06 Max=1.29D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.61D-06 Max=9.43D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.26D-07 Max=2.39D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.15D-07 Max=2.99D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.24D-07 Max=1.71D-05 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.51D-07 Max=1.11D-05 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.58D-08 Max=3.69D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.65D-08 Max=2.34D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.33D-08 Max=8.15D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=1.25D-08 Max=5.04D-07 NDo= 1 LinEq1: Iter= 20 NonCon= 0 RMS=5.56D-09 Max=2.27D-07 NDo= 1 Linear equations converged to 4.135D-08 4.135D-07 after 20 iterations. Restarting incremental Fock formation. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -1.43D-03 DF= -4.34D-10 DXR= 1.44D-03 DFR= 2.06D-06 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.56D-06 Max=4.89D-04 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=6.55D-06 Max=1.13D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.21D-06 Max=3.23D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.91D-06 Max=1.70D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.50D-06 Max=1.11D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.22D-07 Max=7.11D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.92D-07 Max=4.72D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.67D-07 Max=2.34D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.64D-07 Max=1.03D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.53D-08 Max=5.08D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.87D-08 Max=2.59D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.27D-08 Max=2.09D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.70D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.09D-09 Max=5.61D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.77D-09 Max=3.00D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.23D-09 Max=2.11D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.71D-09 Max=7.40D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.15D-09 Max=7.95D-08 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=4.76D-10 Max=2.03D-08 NDo= 1 Linear equations converged to 3.647D-09 3.647D-08 after 18 iterations. Error on total polarization charges = 0.02171 SCF Done: E(RMN15L) = -4018.69137810 a.u. after 15 cycles Convg = 0.1836D-07 80 Fock formations. S**2 = 0.0000 -V/T = 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54441 LenP2D= 112931. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003182155 -0.000249113 -0.000321652 2 16 -0.001387700 0.002203060 0.000015189 3 16 0.002663652 0.003582202 0.001572282 4 16 0.002285026 0.000625629 -0.004511513 5 7 -0.000734444 -0.002347627 0.000434151 6 7 0.001160828 -0.003428226 0.002834997 7 7 -0.002416266 0.000124261 -0.000796297 8 6 -0.001144803 -0.000624809 0.000626307 9 6 0.000639389 0.000050003 0.000685671 10 6 -0.002207230 0.001636998 -0.000536969 11 6 0.000534775 -0.000557383 -0.000319623 12 6 -0.000617098 0.001129644 0.000573669 13 6 -0.000698626 0.002802561 -0.000392345 14 6 -0.000886554 0.001049237 0.000066703 15 6 -0.001655108 0.000454863 0.001389978 16 6 0.000759666 -0.001456619 -0.000000510 17 1 -0.000240847 -0.000142638 0.000209125 18 1 0.000093867 -0.000161544 0.000171512 19 1 -0.000710538 0.000045515 0.000465208 20 1 -0.000155808 -0.000261072 -0.000025119 21 1 0.000311562 0.000000562 0.000010617 22 1 -0.000376961 -0.000393093 -0.000138621 23 1 0.000658481 0.000379261 0.000096142 24 1 0.000092476 -0.000055168 0.000096278 25 1 -0.000025965 -0.000066645 0.000107153 26 1 -0.000172557 -0.000089614 0.000099940 27 1 -0.000121406 0.000716063 -0.000020326 28 1 -0.000082753 -0.000828896 0.000421875 29 1 0.001179849 0.001214476 -0.000889027 30 1 0.000109719 0.000275852 0.001359806 31 1 -0.000383330 0.000136540 -0.000100674 32 1 -0.000546798 -0.000088774 -0.000055305 33 1 -0.000117402 -0.000208328 -0.000121956 34 1 0.000273518 0.000255619 -0.000046260 35 1 0.000126665 -0.000090722 0.000029715 36 1 0.000873455 -0.000689053 -0.000545453 37 1 -0.000352634 -0.000234746 0.000134951 38 16 -0.001089289 -0.005114415 0.000483447 39 28 0.001179035 0.000406139 -0.003063065 ------------------------------------------------------------------- Cartesian Forces: Max 0.005114415 RMS 0.001243172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009048655 RMS 0.002046565 Search for a local minimum. Step number 9 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 9 DE= -2.97D-03 DEPred=-3.30D-03 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 4.25D-01 DXNew= 3.5676D-01 1.2752D+00 Trust test= 9.00D-01 RLast= 4.25D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00476 0.00540 0.00639 0.00649 0.00668 Eigenvalues --- 0.00747 0.01284 0.01405 0.01669 0.01804 Eigenvalues --- 0.02242 0.02639 0.02860 0.03120 0.03473 Eigenvalues --- 0.03771 0.04076 0.04411 0.04515 0.04824 Eigenvalues --- 0.04899 0.05265 0.05309 0.05400 0.05587 Eigenvalues --- 0.05687 0.05815 0.06051 0.06117 0.06285 Eigenvalues --- 0.06756 0.07239 0.07336 0.07487 0.07513 Eigenvalues --- 0.07575 0.07854 0.07895 0.08109 0.08285 Eigenvalues --- 0.08671 0.09180 0.09251 0.09304 0.09384 Eigenvalues --- 0.09418 0.10452 0.10968 0.12741 0.13027 Eigenvalues --- 0.13595 0.14429 0.14644 0.14886 0.15348 Eigenvalues --- 0.15945 0.15993 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16066 0.16169 0.17061 Eigenvalues --- 0.17219 0.17809 0.18254 0.19606 0.20503 Eigenvalues --- 0.23306 0.24846 0.26368 0.28223 0.28552 Eigenvalues --- 0.29572 0.29666 0.30046 0.30720 0.32059 Eigenvalues --- 0.32414 0.32579 0.32652 0.32685 0.32775 Eigenvalues --- 0.32871 0.32918 0.32975 0.33015 0.33087 Eigenvalues --- 0.33157 0.33223 0.33261 0.33293 0.33303 Eigenvalues --- 0.33451 0.33485 0.33543 0.33562 0.33646 Eigenvalues --- 0.33711 0.33751 0.33845 0.34186 0.34582 Eigenvalues --- 0.34789 0.35060 0.35445 0.36254 0.60151 Eigenvalues --- 1.36350 RFO step: Lambda=-1.52133390D-03 EMin= 4.75983157D-03 Quartic linear search produced a step of -0.14600. Iteration 1 RMS(Cart)= 0.02140797 RMS(Int)= 0.00040188 Iteration 2 RMS(Cart)= 0.00040033 RMS(Int)= 0.00013519 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80970 0.00066 -0.00033 -0.00128 -0.00159 3.80811 R2 4.18694 -0.00226 -0.00077 -0.00686 -0.00755 4.17939 R3 3.87663 -0.00154 0.00081 -0.00627 -0.00547 3.87116 R4 3.78525 -0.00169 0.00103 -0.00575 -0.00475 3.78049 R5 4.01689 0.00423 -0.00063 0.02028 0.01958 4.03647 R6 4.16907 -0.00289 0.00460 -0.03696 -0.03235 4.13672 R7 2.80017 -0.00072 0.00020 0.00096 0.00116 2.80133 R8 2.80764 -0.00146 0.00006 0.00115 0.00121 2.80885 R9 2.81867 -0.00055 0.00068 0.00182 0.00244 2.82111 R10 2.78177 -0.00235 0.00093 -0.00240 -0.00151 2.78027 R11 2.76899 -0.00027 0.00061 -0.00259 -0.00198 2.76701 R12 2.77815 -0.00477 0.00040 -0.00840 -0.00797 2.77018 R13 4.43272 0.00137 0.00192 0.03219 0.03411 4.46683 R14 2.84400 0.00284 0.00031 0.00147 0.00174 2.84575 R15 2.80368 -0.00016 0.00028 -0.00044 -0.00016 2.80353 R16 2.81875 -0.00240 0.00048 -0.00279 -0.00227 2.81648 R17 2.09441 -0.00029 -0.00020 -0.00012 -0.00033 2.09408 R18 2.08313 -0.00013 -0.00005 -0.00031 -0.00036 2.08277 R19 2.07156 0.00081 0.00022 -0.00007 0.00015 2.07171 R20 2.91318 -0.00298 -0.00054 -0.00300 -0.00352 2.90966 R21 2.08715 0.00001 -0.00000 -0.00040 -0.00041 2.08675 R22 2.09692 0.00022 -0.00010 0.00040 0.00030 2.09722 R23 2.08065 -0.00018 -0.00003 -0.00046 -0.00049 2.08016 R24 2.09073 0.00027 -0.00014 0.00073 0.00059 2.09132 R25 2.10021 0.00014 -0.00020 0.00072 0.00052 2.10072 R26 2.08282 -0.00004 -0.00003 -0.00006 -0.00008 2.08274 R27 2.08679 0.00017 -0.00005 0.00055 0.00051 2.08730 R28 2.88956 -0.00129 0.00048 -0.00023 0.00029 2.88985 R29 2.09130 -0.00038 -0.00005 -0.00084 -0.00089 2.09041 R30 2.10284 0.00045 -0.00032 0.00213 0.00181 2.10465 R31 2.07532 0.00166 0.00012 0.00292 0.00304 2.07836 R32 2.08427 -0.00045 0.00001 -0.00079 -0.00078 2.08350 R33 2.07794 0.00000 -0.00007 0.00054 0.00047 2.07842 R34 2.07781 0.00037 0.00008 0.00079 0.00087 2.07867 R35 2.09091 0.00003 -0.00006 0.00016 0.00010 2.09101 R36 2.87384 -0.00374 0.00103 -0.00456 -0.00352 2.87032 R37 2.08835 -0.00009 -0.00000 -0.00012 -0.00012 2.08823 R38 2.09603 0.00013 -0.00008 0.00024 0.00016 2.09619 R39 2.07424 0.00037 -0.00007 0.00062 0.00054 2.07478 R40 2.08703 -0.00036 -0.00004 -0.00072 -0.00076 2.08627 A1 1.98240 -0.00153 -0.00268 -0.00032 -0.00312 1.97929 A2 1.88267 -0.00022 -0.00109 -0.01091 -0.01257 1.87011 A3 1.84715 -0.00128 0.00064 0.00528 0.00480 1.85195 A4 1.85804 0.00073 -0.00241 0.03329 0.03080 1.88883 A5 1.92105 -0.00245 -0.00081 -0.00512 -0.00594 1.91511 A6 1.88378 0.00140 0.00028 -0.00369 -0.00332 1.88046 A7 1.93368 0.00189 0.00036 0.00806 0.00835 1.94203 A8 1.95045 -0.00172 0.00035 0.00623 0.00658 1.95703 A9 2.01155 0.00443 -0.00006 0.00081 0.00065 2.01221 A10 1.91590 -0.00431 -0.00038 -0.00722 -0.00768 1.90822 A11 1.93687 -0.00155 0.00011 0.00054 0.00067 1.93754 A12 1.91921 0.00726 0.00051 0.01196 0.01248 1.93169 A13 1.71550 -0.00396 -0.00061 -0.01408 -0.01470 1.70081 A14 1.88063 0.00144 0.00014 0.00882 0.00902 1.88965 A15 1.95831 0.00029 -0.00225 -0.00661 -0.00881 1.94950 A16 1.86699 -0.00110 -0.00096 0.00561 0.00461 1.87160 A17 1.92413 0.00010 0.00010 -0.00176 -0.00166 1.92246 A18 1.89942 -0.00027 -0.00002 -0.00054 -0.00056 1.89887 A19 1.91832 -0.00035 -0.00043 0.00125 0.00081 1.91913 A20 1.90548 0.00021 0.00012 0.00075 0.00087 1.90635 A21 1.91364 0.00013 0.00022 -0.00074 -0.00052 1.91312 A22 1.90259 0.00017 0.00002 0.00107 0.00109 1.90368 A23 1.95407 0.00169 -0.00268 0.00540 0.00281 1.95688 A24 1.86273 -0.00199 0.00003 -0.00377 -0.00377 1.85896 A25 1.92575 0.00091 0.00087 -0.00012 0.00073 1.92648 A26 1.91197 -0.00128 -0.00029 -0.00166 -0.00192 1.91005 A27 1.92616 0.00014 0.00169 -0.00154 0.00007 1.92623 A28 1.88065 0.00040 0.00039 0.00150 0.00190 1.88256 A29 1.91465 -0.00608 -0.00090 0.00460 0.00375 1.91841 A30 1.92968 -0.00019 -0.00075 -0.00776 -0.00855 1.92113 A31 1.93273 0.00386 0.00111 0.00683 0.00790 1.94063 A32 1.94645 0.00470 -0.00042 -0.00495 -0.00538 1.94107 A33 1.89077 -0.00097 0.00044 0.00432 0.00465 1.89542 A34 1.84847 -0.00100 0.00062 -0.00294 -0.00227 1.84620 A35 1.95572 -0.00014 -0.00039 0.00072 0.00032 1.95605 A36 1.90571 0.00017 0.00020 0.00022 0.00042 1.90613 A37 1.90350 0.00020 0.00021 0.00057 0.00077 1.90427 A38 1.89631 -0.00005 -0.00002 -0.00025 -0.00028 1.89604 A39 1.91254 -0.00006 0.00004 -0.00070 -0.00066 1.91188 A40 1.88889 -0.00012 -0.00003 -0.00059 -0.00062 1.88827 A41 1.95536 -0.00211 0.00013 0.00176 0.00203 1.95739 A42 1.86407 0.00148 -0.00056 -0.00371 -0.00432 1.85975 A43 1.95701 -0.00043 0.00050 0.00306 0.00352 1.96053 A44 1.90392 -0.00289 0.00015 0.00018 0.00029 1.90421 A45 1.89737 0.00424 -0.00039 0.00086 0.00041 1.89778 A46 1.88407 -0.00046 0.00017 -0.00244 -0.00224 1.88182 A47 1.95620 -0.00579 -0.00135 0.00551 0.00411 1.96032 A48 1.91129 0.00226 -0.00034 -0.00235 -0.00272 1.90858 A49 1.90096 0.00157 0.00081 0.00248 0.00333 1.90430 A50 1.92967 0.00379 0.00221 0.00397 0.00623 1.93590 A51 1.91092 -0.00087 -0.00111 -0.00919 -0.01032 1.90061 A52 1.85166 -0.00070 -0.00017 -0.00082 -0.00098 1.85067 A53 1.91033 -0.00012 -0.00017 -0.00101 -0.00117 1.90916 A54 1.91157 0.00001 -0.00090 0.00148 0.00058 1.91215 A55 1.91360 0.00053 0.00060 0.00214 0.00274 1.91633 A56 1.91055 -0.00037 -0.00052 -0.00129 -0.00181 1.90874 A57 1.90421 -0.00001 0.00026 0.00020 0.00046 1.90467 A58 1.91352 -0.00005 0.00072 -0.00153 -0.00081 1.91271 A59 1.93964 -0.00062 0.00177 -0.00959 -0.00770 1.93194 A60 1.85181 0.00016 0.00084 0.00516 0.00593 1.85774 A61 1.92902 0.00039 -0.00161 -0.00077 -0.00239 1.92663 A62 1.92004 -0.00057 -0.00054 0.00349 0.00297 1.92301 A63 1.92950 0.00067 0.00002 0.00026 0.00018 1.92968 A64 1.89174 -0.00007 -0.00052 0.00194 0.00144 1.89318 A65 1.92564 -0.00565 0.00041 -0.00612 -0.00570 1.91994 A66 1.90551 0.00241 0.00110 0.00761 0.00867 1.91417 A67 1.92852 0.00181 -0.00158 -0.00209 -0.00363 1.92488 A68 1.93995 0.00181 0.00024 -0.00113 -0.00085 1.93911 A69 1.91148 0.00061 0.00022 0.00093 0.00110 1.91257 A70 1.85157 -0.00071 -0.00046 0.00110 0.00065 1.85222 A71 1.77559 0.00047 -0.00028 -0.00327 -0.00468 1.77091 A72 1.61002 0.00174 0.00239 -0.00487 -0.00256 1.60745 A73 1.95822 -0.00285 0.00035 -0.02784 -0.02724 1.93098 A74 1.66281 0.00328 0.00112 0.00174 0.00280 1.66561 D1 1.33370 0.00091 0.00211 0.01483 0.01638 1.35008 D2 -0.22118 -0.00108 0.00029 0.01005 0.01044 -0.21074 D3 1.46520 0.00295 0.00254 0.00750 0.01016 1.47536 D4 -0.92809 -0.00114 -0.00474 -0.05839 -0.06302 -0.99111 D5 1.52421 -0.00158 -0.00279 -0.04801 -0.05114 1.47307 D6 -0.33838 0.00101 0.00157 0.08205 0.08357 -0.25481 D7 -1.09132 0.00002 0.00048 -0.01119 -0.01027 -1.10159 D8 -3.05551 0.00243 -0.00027 0.01728 0.01725 -3.03825 D9 1.09251 0.00070 0.00032 0.00862 0.00893 1.10144 D10 -3.10128 0.00085 0.00051 0.00814 0.00865 -3.09264 D11 -1.01891 0.00069 0.00026 0.00987 0.01012 -1.00878 D12 -1.01979 -0.00102 0.00019 0.00413 0.00434 -1.01546 D13 1.06959 -0.00086 0.00038 0.00366 0.00405 1.07365 D14 -3.13121 -0.00102 0.00014 0.00538 0.00553 -3.12568 D15 3.06264 -0.00262 -0.00909 -0.00830 -0.01733 3.04531 D16 0.97069 -0.00076 -0.00724 -0.00698 -0.01421 0.95649 D17 -1.06793 -0.00059 -0.00818 -0.00656 -0.01471 -1.08265 D18 -1.13842 -0.00126 -0.00903 -0.01108 -0.02002 -1.15844 D19 3.05282 0.00061 -0.00718 -0.00976 -0.01689 3.03593 D20 1.01420 0.00078 -0.00812 -0.00933 -0.01740 0.99680 D21 -1.80599 0.00117 0.00492 0.00825 0.01318 -1.79281 D22 2.34037 0.00098 0.00361 0.00859 0.01223 2.35261 D23 0.31039 -0.00061 0.00443 0.00398 0.00844 0.31883 D24 2.37278 0.00216 0.00552 0.01202 0.01758 2.39036 D25 0.23596 0.00197 0.00421 0.01237 0.01663 0.25259 D26 -1.79402 0.00038 0.00503 0.00775 0.01283 -1.78119 D27 -1.75297 0.00181 -0.00288 -0.02146 -0.02431 -1.77728 D28 2.37641 0.00016 -0.00124 -0.01311 -0.01433 2.36208 D29 0.33315 -0.00086 -0.00222 -0.00889 -0.01106 0.32209 D30 2.29787 0.00168 -0.00329 -0.02858 -0.03186 2.26601 D31 0.14407 0.00004 -0.00165 -0.02023 -0.02188 0.12218 D32 -1.89920 -0.00098 -0.00263 -0.01602 -0.01861 -1.91781 D33 0.38122 0.00686 -0.00226 -0.00707 -0.00935 0.37187 D34 -1.77259 0.00521 -0.00062 0.00128 0.00064 -1.77195 D35 2.46733 0.00419 -0.00160 0.00549 0.00391 2.47124 D36 -1.24896 -0.00163 -0.00012 -0.00133 -0.00142 -1.25038 D37 0.85277 -0.00166 -0.00026 -0.00105 -0.00127 0.85150 D38 2.91358 -0.00159 -0.00006 -0.00131 -0.00133 2.91225 D39 1.02271 0.00166 0.00018 0.00544 0.00562 1.02833 D40 3.12445 0.00163 0.00004 0.00573 0.00576 3.13021 D41 -1.09793 0.00170 0.00024 0.00547 0.00570 -1.09223 D42 2.90193 -0.00005 -0.00023 -0.00475 -0.00500 2.89693 D43 -1.27951 -0.00008 -0.00037 -0.00446 -0.00486 -1.28437 D44 0.78129 -0.00001 -0.00017 -0.00472 -0.00492 0.77637 D45 -1.12118 -0.00337 0.00425 0.00950 0.01374 -1.10744 D46 3.07831 0.00044 0.00435 0.01063 0.01496 3.09327 D47 1.01787 0.00031 0.00420 0.01420 0.01841 1.03628 D48 2.92289 -0.00337 0.00372 -0.00041 0.00331 2.92620 D49 0.83919 0.00043 0.00381 0.00072 0.00453 0.84372 D50 -1.22125 0.00031 0.00367 0.00428 0.00798 -1.21326 D51 0.91273 -0.00905 0.00342 -0.00711 -0.00371 0.90902 D52 -1.17097 -0.00524 0.00351 -0.00599 -0.00249 -1.17346 D53 3.05178 -0.00537 0.00337 -0.00242 0.00096 3.05274 D54 3.09351 -0.00016 0.00066 0.00455 0.00532 3.09883 D55 -1.53861 0.00274 0.00379 -0.00352 0.00028 -1.53833 D56 -1.03703 -0.00036 0.00119 0.01554 0.01679 -1.02023 D57 0.61404 0.00254 0.00431 0.00747 0.01175 0.62579 D58 0.98691 -0.00151 0.00118 0.01351 0.01466 1.00158 D59 2.63798 0.00139 0.00431 0.00544 0.00962 2.64760 D60 -1.94444 0.00314 -0.00232 0.02792 0.02563 -1.91881 D61 2.19056 0.00065 -0.00398 0.02073 0.01676 2.20732 D62 0.17274 -0.00063 -0.00404 0.02162 0.01758 0.19032 D63 2.28805 0.00342 0.00002 0.01933 0.01944 2.30749 D64 0.13986 0.00093 -0.00163 0.01214 0.01057 0.15043 D65 -1.87795 -0.00036 -0.00169 0.01303 0.01139 -1.86656 D66 0.97752 0.00000 0.00185 0.01583 0.01763 0.99515 D67 3.07220 -0.00052 0.00058 0.01453 0.01505 3.08726 D68 -1.11064 -0.00024 0.00128 0.01489 0.01612 -1.09452 D69 3.08646 0.00052 -0.00124 0.01593 0.01474 3.10120 D70 -1.10204 -0.00000 -0.00252 0.01463 0.01216 -1.08988 D71 0.99830 0.00028 -0.00182 0.01499 0.01322 1.01153 D72 -1.13604 -0.00038 0.01121 0.01710 0.02834 -1.10770 D73 3.06034 0.00055 0.01036 0.01504 0.02542 3.08577 D74 1.01305 0.00033 0.01133 0.01019 0.02158 1.03463 D75 3.08834 -0.00161 0.01286 0.00658 0.01947 3.10781 D76 1.00154 -0.00068 0.01200 0.00452 0.01655 1.01809 D77 -1.04575 -0.00090 0.01297 -0.00033 0.01271 -1.03305 D78 -0.87771 0.00329 0.00709 0.00781 0.01493 -0.86278 D79 1.26621 0.00199 0.00523 -0.00221 0.00305 1.26925 D80 -2.98935 0.00284 0.00601 -0.00596 0.00004 -2.98931 D81 1.18516 0.00103 0.00532 0.00539 0.01074 1.19591 D82 -2.95410 -0.00027 0.00346 -0.00464 -0.00115 -2.95525 D83 -0.92647 0.00058 0.00424 -0.00839 -0.00415 -0.93062 D84 -3.03010 0.00082 0.00665 0.00527 0.01194 -3.01815 D85 -0.88618 -0.00048 0.00479 -0.00475 0.00005 -0.88612 D86 1.14145 0.00037 0.00557 -0.00851 -0.00295 1.13850 D87 -0.90613 -0.00168 -0.01388 -0.01832 -0.03220 -0.93833 D88 1.23166 -0.00011 -0.01369 -0.01461 -0.02827 1.20339 D89 -3.01757 0.00074 -0.01328 -0.01877 -0.03202 -3.04959 D90 1.15401 -0.00298 -0.01440 -0.02173 -0.03613 1.11788 D91 -2.99139 -0.00141 -0.01420 -0.01802 -0.03220 -3.02359 D92 -0.95744 -0.00057 -0.01379 -0.02218 -0.03594 -0.99338 D93 -3.07871 -0.00275 -0.01433 -0.02407 -0.03842 -3.11713 D94 -0.94092 -0.00118 -0.01413 -0.02036 -0.03449 -0.97541 D95 1.09303 -0.00034 -0.01372 -0.02452 -0.03823 1.05480 D96 -0.88306 0.00015 -0.00058 -0.00234 -0.00283 -0.88590 D97 1.23340 0.00057 0.00125 0.00238 0.00368 1.23708 D98 -3.00955 0.00115 0.00097 0.00362 0.00464 -3.00491 D99 1.16257 -0.00038 0.00120 0.00036 0.00162 1.16419 D100 -3.00415 0.00005 0.00303 0.00508 0.00813 -2.99602 D101 -0.96391 0.00062 0.00275 0.00632 0.00909 -0.95482 D102 -3.03188 -0.00040 0.00022 0.00517 0.00543 -3.02646 D103 -0.91542 0.00002 0.00206 0.00988 0.01194 -0.90348 D104 1.12482 0.00060 0.00177 0.01113 0.01290 1.13772 Item Value Threshold Converged? Maximum Force 0.009049 0.000450 NO RMS Force 0.002047 0.000300 NO Maximum Displacement 0.102250 0.001800 NO RMS Displacement 0.021386 0.001200 NO Predicted change in Energy=-8.555957D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.111397 -1.758809 -0.469773 2 16 0 -2.857072 -1.465782 0.493371 3 16 0 -2.673671 1.482528 -0.837964 4 16 0 -1.258836 1.235672 0.554697 5 7 0 1.704775 1.546559 -0.474357 6 7 0 1.532912 -0.238374 1.734665 7 7 0 1.899177 -1.220182 -1.002576 8 6 0 1.153861 2.669767 -1.269596 9 6 0 2.048858 2.020408 0.891803 10 6 0 2.499394 0.868430 1.808712 11 6 0 0.637568 -0.267240 2.892906 12 6 0 2.113539 -1.561233 1.486014 13 6 0 2.805166 -1.640658 0.124425 14 6 0 1.561377 -2.423758 -1.801486 15 6 0 2.571028 -0.255969 -1.919225 16 6 0 2.910346 1.031739 -1.188647 17 1 0 1.920017 3.460482 -1.395098 18 1 0 0.857426 2.290972 -2.261252 19 1 0 0.273129 3.087094 -0.767569 20 1 0 1.133968 2.481615 1.303694 21 1 0 2.832908 2.804331 0.842909 22 1 0 3.504198 0.511497 1.535463 23 1 0 2.587716 1.253890 2.842329 24 1 0 1.160684 -0.595528 3.817219 25 1 0 0.227760 0.742171 3.059794 26 1 0 -0.204217 -0.950645 2.682221 27 1 0 1.275344 -2.282739 1.508940 28 1 0 2.841250 -1.859002 2.274789 29 1 0 3.715504 -1.023671 0.109813 30 1 0 3.137398 -2.677821 -0.047353 31 1 0 1.099376 -3.178017 -1.147788 32 1 0 0.854694 -2.150091 -2.598779 33 1 0 2.480660 -2.846354 -2.249488 34 1 0 1.856888 -0.053067 -2.737732 35 1 0 3.485003 -0.709363 -2.354579 36 1 0 3.726620 0.875835 -0.471126 37 1 0 3.276454 1.781742 -1.911342 38 16 0 -3.978863 -0.199091 -0.661420 39 28 0 0.296176 -0.064390 -0.272200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.015166 0.000000 3 S 3.616978 3.240157 0.000000 4 S 3.168310 3.139422 2.000551 0.000000 5 N 4.342384 5.551679 4.393985 3.152553 0.000000 6 N 3.763461 4.724331 5.222573 3.370310 2.845225 7 N 3.104441 4.992002 5.314385 4.292943 2.823414 8 C 5.038193 6.024815 4.030614 3.347503 1.482399 9 C 5.111123 6.031618 5.058033 3.416180 1.486378 10 C 5.013151 5.989190 5.843168 3.978908 2.510714 11 C 4.073238 4.405313 5.286340 3.364865 3.970800 12 C 3.776817 5.069657 6.130476 4.479167 3.697095 13 C 3.963143 5.676940 6.379510 4.997452 3.424581 14 C 3.059303 5.070185 5.841496 5.186195 4.188705 15 C 4.233166 6.062057 5.630131 4.797201 2.467214 16 C 4.947560 6.506143 5.613149 4.523595 1.492866 17 H 6.106283 7.117230 5.032363 4.342417 2.134758 18 H 4.846275 5.958073 3.892040 3.677198 2.113089 19 H 5.048601 5.667169 3.356072 2.742821 2.123401 20 H 5.115471 5.671593 4.481405 2.799800 2.088448 21 H 6.172756 7.122634 5.907192 4.391597 2.142397 22 H 5.520777 6.742503 6.688956 4.916586 2.889404 23 H 5.807737 6.523797 6.424876 4.475439 3.444655 24 H 4.989376 5.286555 6.378976 4.455493 4.827235 25 H 4.528365 4.580150 4.915176 2.954492 3.913929 26 H 3.378042 3.477652 4.940672 3.227780 4.454690 27 H 3.144255 4.333089 5.939690 4.439804 4.333751 28 H 4.813115 5.983222 7.160266 5.417234 4.521861 29 H 4.916840 6.598586 6.928266 5.481478 3.315172 30 H 4.367526 6.139633 7.190417 5.916482 4.481086 31 H 2.713185 4.612877 6.004378 5.285855 4.810575 32 H 2.924257 4.879229 5.361506 5.086728 4.347531 33 H 4.153675 6.157974 6.877409 6.205660 4.801122 34 H 4.106569 5.887037 5.147149 4.712607 2.775754 35 H 5.077472 6.993204 6.710721 5.895002 3.434186 36 H 5.508880 7.053965 6.439439 5.102603 2.130197 37 H 5.819523 7.345011 6.053566 5.191184 2.142524 38 S 3.269833 2.048527 2.136009 3.306968 5.948615 39 Ni 2.211640 3.534540 3.396033 2.189059 2.149459 6 7 8 9 10 6 N 0.000000 7 N 2.930970 0.000000 8 C 4.198399 3.969698 0.000000 9 C 2.465505 3.756661 2.427825 0.000000 10 C 1.471253 3.553294 3.811988 1.539726 0.000000 11 C 1.464238 4.204109 5.120448 3.351042 2.435491 12 C 1.465916 2.520981 5.139623 3.631173 2.481185 13 C 2.485540 1.505904 4.821812 3.816317 3.037408 14 C 4.157051 1.483563 5.137409 5.219392 4.975129 15 C 3.798541 1.490416 3.315164 3.654646 3.894473 16 C 3.472213 2.475527 2.403108 2.459248 3.029804 17 H 4.860741 4.697140 1.108141 2.705611 4.161587 18 H 4.777157 3.872688 1.102153 3.381490 4.613490 19 H 4.348215 4.609978 1.096304 2.654157 4.063982 20 H 2.782667 4.428062 2.580236 1.104260 2.172970 21 H 3.426846 4.524862 2.701849 1.109802 2.189000 22 H 2.118480 3.466475 4.248596 2.192971 1.100771 23 H 2.136909 4.623679 4.579146 2.163901 1.106681 24 H 2.145494 4.915891 6.044658 4.023684 2.823016 25 H 2.102583 4.811166 4.828759 3.106521 2.596434 26 H 2.103048 4.251429 5.528890 4.136315 3.373658 27 H 2.072854 2.797482 5.679994 4.415456 3.393822 28 H 2.151724 3.469396 5.993304 4.194086 2.788007 29 H 2.832056 2.138941 4.701730 3.557475 2.818728 30 H 3.420653 2.137838 5.833095 4.913277 4.053138 31 H 4.139806 2.119878 5.849306 5.664368 5.203333 32 H 4.784702 2.122154 5.008718 5.568056 5.589497 33 H 4.855230 2.130105 5.757445 5.808574 5.501723 34 H 4.487944 2.091582 3.172301 4.184457 4.683175 35 H 4.555701 2.145622 4.246167 4.478076 4.560028 36 H 3.304441 2.831126 3.236485 2.445916 2.589170 37 H 4.518205 3.425536 2.388687 3.069459 3.908550 38 S 6.010194 5.975815 5.911436 6.608487 7.014910 39 Ni 2.363746 2.106874 3.034145 2.961956 3.170886 11 12 13 14 15 11 C 0.000000 12 C 2.415005 0.000000 13 C 3.774817 1.529243 0.000000 14 C 5.247981 3.443325 2.422682 0.000000 15 C 5.186039 3.675414 2.479655 2.394278 0.000000 16 C 4.848910 3.809490 2.979417 3.759754 1.518905 17 H 5.824737 5.792743 5.395745 5.909149 3.809269 18 H 5.758309 5.518995 4.994283 4.789113 3.088741 19 H 4.978298 5.483857 5.436774 5.753091 4.216957 20 H 3.213754 4.163823 4.601817 5.821298 4.466175 21 H 4.296109 4.470931 4.502768 5.995209 4.130787 22 H 3.265983 2.496515 2.666730 4.850310 3.659875 23 H 2.473757 3.160593 3.976518 6.011945 4.995233 24 H 1.111656 2.697227 4.175326 5.922231 5.917023 25 H 1.102137 3.367286 4.575729 5.952620 5.592658 26 H 1.104551 2.678754 4.009343 5.038949 5.418291 27 H 2.526728 1.106195 2.160904 3.325751 4.187948 28 H 2.787829 1.113730 2.161722 4.309645 4.498054 29 H 4.217995 2.179265 1.099819 3.202119 2.452791 30 H 4.550293 2.155521 1.102539 2.371787 3.112885 31 H 5.001309 3.252604 2.625208 1.099851 3.361434 32 H 5.809549 4.314739 3.388171 1.099986 2.644862 33 H 6.040946 3.967403 2.682250 1.106515 2.612917 34 H 5.765127 4.492268 3.407583 2.565942 1.105043 35 H 5.986606 4.166144 2.734036 2.635412 1.109256 36 H 4.708032 3.517347 2.745268 4.164787 2.171029 37 H 5.851738 4.906107 4.009898 4.543103 2.156375 38 S 5.826604 6.601838 6.979880 6.078087 6.669811 39 Ni 3.189921 2.938480 2.989476 3.083191 2.815021 16 17 18 19 20 16 C 0.000000 17 H 2.631000 0.000000 18 H 2.636405 1.801964 0.000000 19 H 3.369971 1.801514 1.790615 0.000000 20 H 3.386653 2.976497 3.580734 2.323312 0.000000 21 H 2.697276 2.504512 3.715089 3.037444 1.789655 22 H 2.836210 4.449081 4.958526 4.730482 3.090804 23 H 4.049963 4.823967 5.487803 4.663616 2.447057 24 H 5.546892 6.648011 6.735849 5.947247 3.973328 25 H 5.032829 5.486257 5.577526 4.488812 2.632635 26 H 5.349202 6.371416 6.006088 5.332190 3.933381 27 H 4.575584 6.467892 5.942039 5.917942 4.770868 28 H 4.511823 6.527913 6.460147 6.349414 4.764325 29 H 2.561052 5.059264 4.977691 5.433059 4.514057 30 H 3.887794 6.401343 5.898180 6.477422 5.697266 31 H 4.582939 6.693600 5.586428 6.330787 6.167852 32 H 4.042056 5.836290 4.453871 5.578499 6.063002 33 H 4.043466 6.389090 5.387685 6.501929 6.544153 34 H 2.164773 3.761871 2.592388 4.031184 4.824972 35 H 2.172802 4.556028 3.989346 5.219945 5.393762 36 H 1.097928 3.286021 3.665984 4.111465 3.528506 37 H 1.104006 2.219143 2.496687 3.468735 3.926388 38 S 7.018127 6.980512 5.670058 5.374915 6.098270 39 Ni 2.979137 4.040109 3.133537 3.190262 3.109257 21 22 23 24 25 21 H 0.000000 22 H 2.487438 0.000000 23 H 2.541981 1.760393 0.000000 24 H 4.816835 3.453111 2.531241 0.000000 25 H 3.994231 3.621028 2.424570 1.798188 0.000000 26 H 5.167886 4.147922 3.560969 1.810327 1.787398 27 H 5.361705 3.574388 4.000999 2.861465 3.557058 28 H 4.878220 2.570092 3.174347 2.607635 3.769969 29 H 3.996249 2.105676 3.731733 4.522751 4.897443 30 H 5.562308 3.579330 4.910271 4.814380 5.460467 31 H 6.538845 5.157084 6.146380 5.596812 5.816471 32 H 6.348610 5.585327 6.648015 6.608731 6.385740 33 H 6.451142 5.162233 6.538353 6.604051 6.792757 34 H 4.683837 4.614386 5.777485 6.614103 6.074354 35 H 4.795332 4.077168 5.627374 6.595947 6.483211 36 H 2.498901 2.051490 3.524061 5.209495 4.972653 37 H 2.971249 3.680469 4.832223 6.553191 5.923465 38 S 7.594984 7.831183 7.583362 6.828639 5.694655 39 Ni 3.988488 3.727023 4.085255 4.213411 3.428908 26 27 28 29 30 26 H 0.000000 27 H 2.310880 0.000000 28 H 3.204058 1.793917 0.000000 29 H 4.689012 3.081751 2.479762 0.000000 30 H 4.647591 2.458736 2.480022 1.759296 0.000000 31 H 4.618388 2.809037 4.060536 3.614816 2.369533 32 H 5.518054 4.131330 5.270939 4.097502 3.463959 33 H 5.926553 3.987007 4.644778 3.226966 2.304150 34 H 5.867682 4.831548 5.418094 3.536246 3.970792 35 H 6.248033 4.720687 4.813225 2.495025 3.052696 36 H 5.360141 4.461614 3.975332 1.986388 3.627015 37 H 6.378231 5.676511 5.564900 3.485423 4.835442 38 S 5.098305 6.054646 7.608585 7.776761 7.560579 39 Ni 3.124812 3.008705 4.023082 3.571828 3.866927 31 32 33 34 35 31 H 0.000000 32 H 1.794958 0.000000 33 H 1.797690 1.802929 0.000000 34 H 3.587069 2.328350 2.903434 0.000000 35 H 3.638930 3.008962 2.363573 1.796744 0.000000 36 H 4.877909 4.683065 4.309255 3.081600 2.473586 37 H 5.470091 4.668704 4.708174 2.462643 2.538810 38 S 5.907542 5.560847 7.159287 6.195835 7.670492 39 Ni 3.332635 3.174123 4.052278 2.918012 3.862759 36 37 38 39 36 H 0.000000 37 H 1.759983 0.000000 38 S 7.782425 7.624016 0.000000 39 Ni 3.562518 3.870018 4.294833 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.221048 -1.664318 -0.388150 2 16 0 -2.897685 -1.341782 0.682249 3 16 0 -2.688809 1.636023 -0.577779 4 16 0 -1.206118 1.302626 0.723250 5 7 0 1.702850 1.545174 -0.467407 6 7 0 1.595838 -0.296045 1.699102 7 7 0 1.770997 -1.210099 -1.080180 8 6 0 1.146573 2.708385 -1.198848 9 6 0 2.140579 1.967853 0.888710 10 6 0 2.602656 0.775703 1.746626 11 6 0 0.767650 -0.328748 2.906177 12 6 0 2.115233 -1.629609 1.381701 13 6 0 2.724800 -1.692518 -0.019389 14 6 0 1.346709 -2.378360 -1.890184 15 6 0 2.422326 -0.242541 -2.008049 16 6 0 2.847133 1.011691 -1.264063 17 1 0 1.931188 3.476701 -1.347327 18 1 0 0.781062 2.368305 -2.181440 19 1 0 0.310909 3.139878 -0.635500 20 1 0 1.267202 2.446908 1.365269 21 1 0 2.947189 2.726587 0.815461 22 1 0 3.577271 0.393863 1.406007 23 1 0 2.763146 1.128093 2.783356 24 1 0 1.331044 -0.700605 3.789403 25 1 0 0.403186 0.688395 3.123643 26 1 0 -0.107917 -0.977675 2.726433 27 1 0 1.255275 -2.323453 1.433856 28 1 0 2.876079 -1.973815 2.118607 29 1 0 3.653602 -1.105711 -0.070245 30 1 0 3.010623 -2.734688 -0.237975 31 1 0 0.897000 -3.135505 -1.231270 32 1 0 0.605523 -2.058681 -2.637460 33 1 0 2.223742 -2.817944 -2.401998 34 1 0 1.670042 0.007298 -2.777963 35 1 0 3.293720 -0.713083 -2.507760 36 1 0 3.697180 0.808349 -0.599595 37 1 0 3.197074 1.769734 -1.986380 38 16 0 -4.039140 -0.006045 -0.371007 39 28 0 0.253248 -0.023620 -0.227172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4130404 0.2156679 0.1973402 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3060.5934498597 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54462 LenP2D= 113011. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 4.92D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999989 -0.004292 -0.001692 0.000004 Ang= -0.53 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+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 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. Inv3: Mode=1 IEnd= 21178947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1142. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1349 138. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 329. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1674 848. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 5 DX= 2.17D-01 DF= -3.05D-06 DXR= 7.99D-02 DFR= 6.43D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 2 DX= -2.17D-02 DF= -1.44D-07 DXR= 7.80D-02 DFR= 6.12D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 5 and 6. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=5.96D-05 Max=9.34D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.43D-05 Max=5.16D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.83D-05 Max=6.15D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.49D-05 Max=4.66D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.02D-05 Max=4.93D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.55D-05 Max=2.27D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.62D-05 Max=1.95D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.45D-06 Max=2.48D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.84D-06 Max=1.42D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.47D-06 Max=1.37D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.61D-07 Max=6.85D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.51D-07 Max=3.09D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.77D-07 Max=1.68D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.70D-07 Max=9.49D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.00D-07 Max=5.74D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.60D-08 Max=1.98D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.04D-08 Max=1.30D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.21D-08 Max=9.03D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=8.61D-09 Max=7.63D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=4.65D-09 Max=2.10D-07 NDo= 1 Linear equations converged to 4.135D-08 4.135D-07 after 19 iterations. Minimum is close to point 2 DX= 6.51D-05 DF= 0.00D+00 DXR= 6.51D-05 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.20D-07 Max=2.87D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.90D-07 Max=9.55D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.82D-07 Max=7.65D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.48D-07 Max=1.74D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.75D-07 Max=1.73D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.63D-08 Max=5.04D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.59D-08 Max=3.17D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.47D-08 Max=3.20D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.66D-08 Max=1.08D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.45D-09 Max=4.03D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.93D-09 Max=3.03D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.02D-09 Max=2.72D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.29D-09 Max=1.68D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.81D-10 Max=6.46D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.81D-10 Max=2.12D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.01D-10 Max=1.75D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.01D-10 Max=1.35D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.04D-10 Max=5.18D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=6.99D-11 Max=3.56D-09 NDo= 1 Linear equations converged to 3.881D-10 3.881D-09 after 18 iterations. Error on total polarization charges = 0.02170 SCF Done: E(RMN15L) = -4018.69250461 a.u. after 16 cycles Convg = 0.3605D-09 85 Fock formations. S**2 = 0.0000 -V/T = 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54462 LenP2D= 113011. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003429902 -0.000658957 -0.000143243 2 16 -0.003449445 0.002825639 -0.001253368 3 16 0.003508557 0.004481322 0.000542225 4 16 0.000427123 0.001580256 -0.001759863 5 7 -0.000989276 -0.001287447 0.000294054 6 7 -0.000034255 -0.001484218 0.003183734 7 7 -0.001191222 0.000398898 0.000314091 8 6 -0.000724374 0.000184071 0.000136629 9 6 0.000140591 0.000139093 0.000840565 10 6 -0.000536560 0.000176300 -0.001495998 11 6 0.000268273 0.000036368 -0.000253746 12 6 0.000114229 0.000345740 0.000249689 13 6 -0.000334001 0.000788103 -0.000528634 14 6 -0.000517292 0.000752964 0.000673483 15 6 -0.000800417 -0.000388544 0.000933806 16 6 0.000520406 0.000097102 -0.000272120 17 1 -0.000199064 -0.000109474 0.000125815 18 1 0.000009762 -0.000066430 0.000037116 19 1 -0.000407629 -0.000148504 0.000137538 20 1 -0.000291539 -0.000004743 0.000066124 21 1 -0.000055626 -0.000046377 -0.000132345 22 1 0.000412182 -0.000033496 -0.000113393 23 1 -0.000135696 0.000141204 -0.000223899 24 1 -0.000027568 -0.000102731 0.000051540 25 1 -0.000114166 0.000077594 -0.000001959 26 1 -0.000034093 0.000000890 0.000019071 27 1 0.000102829 -0.000106908 -0.000283599 28 1 0.000016717 -0.000433351 -0.000002544 29 1 -0.000248034 -0.000453186 -0.000111232 30 1 0.000151635 -0.000259673 0.000258038 31 1 0.000059383 -0.000007575 -0.000220470 32 1 -0.000396235 0.000119762 0.000340241 33 1 -0.000029141 0.000134870 0.000057497 34 1 0.000177937 0.000026915 0.000089677 35 1 0.000143889 0.000122461 -0.000233905 36 1 0.000047767 0.000323689 0.000156077 37 1 -0.000031699 -0.000140236 0.000101054 38 16 -0.000735266 -0.006414456 0.002402128 39 28 0.001751417 -0.000606932 -0.003979875 ------------------------------------------------------------------- Cartesian Forces: Max 0.006414456 RMS 0.001191919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005749684 RMS 0.001416382 Search for a local minimum. Step number 10 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 9 10 DE= -1.13D-03 DEPred=-8.56D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 6.0000D-01 6.4435D-01 Trust test= 1.32D+00 RLast= 2.15D-01 DXMaxT set to 6.00D-01 ITU= 1 1 0 -1 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00472 0.00534 0.00641 0.00649 0.00684 Eigenvalues --- 0.00770 0.01018 0.01403 0.01668 0.01817 Eigenvalues --- 0.02243 0.02521 0.02648 0.03088 0.03509 Eigenvalues --- 0.03701 0.04124 0.04371 0.04526 0.04865 Eigenvalues --- 0.04897 0.05189 0.05343 0.05415 0.05548 Eigenvalues --- 0.05683 0.05798 0.06048 0.06114 0.06263 Eigenvalues --- 0.06726 0.07172 0.07345 0.07472 0.07504 Eigenvalues --- 0.07572 0.07838 0.07938 0.08200 0.08318 Eigenvalues --- 0.08778 0.09146 0.09214 0.09324 0.09396 Eigenvalues --- 0.09505 0.10603 0.11013 0.12396 0.12858 Eigenvalues --- 0.13295 0.14464 0.14617 0.14777 0.15526 Eigenvalues --- 0.15959 0.15995 0.15997 0.16000 0.16001 Eigenvalues --- 0.16002 0.16026 0.16066 0.16170 0.17026 Eigenvalues --- 0.17497 0.17941 0.18636 0.19832 0.19881 Eigenvalues --- 0.23229 0.24794 0.26609 0.28345 0.28636 Eigenvalues --- 0.29645 0.29903 0.30028 0.30515 0.32389 Eigenvalues --- 0.32517 0.32620 0.32657 0.32694 0.32822 Eigenvalues --- 0.32868 0.32945 0.32987 0.33073 0.33083 Eigenvalues --- 0.33220 0.33232 0.33285 0.33299 0.33341 Eigenvalues --- 0.33441 0.33477 0.33551 0.33564 0.33685 Eigenvalues --- 0.33730 0.33768 0.33968 0.34355 0.34661 Eigenvalues --- 0.34871 0.35251 0.36228 0.37012 0.62138 Eigenvalues --- 1.14571 RFO step: Lambda=-1.28684164D-03 EMin= 4.72340807D-03 Quartic linear search produced a step of 0.53958. Iteration 1 RMS(Cart)= 0.02638873 RMS(Int)= 0.00110500 Iteration 2 RMS(Cart)= 0.00126100 RMS(Int)= 0.00044202 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00044202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80811 0.00182 -0.00086 0.00787 0.00700 3.81512 R2 4.17939 -0.00144 -0.00407 -0.01087 -0.01466 4.16474 R3 3.87116 -0.00322 -0.00295 -0.01917 -0.02223 3.84892 R4 3.78049 -0.00141 -0.00257 -0.01086 -0.01347 3.76702 R5 4.03647 0.00522 0.01056 0.04745 0.05772 4.09419 R6 4.13672 -0.00031 -0.01746 -0.01382 -0.03112 4.10560 R7 2.80133 0.00015 0.00063 0.00443 0.00505 2.80638 R8 2.80885 -0.00116 0.00065 0.00188 0.00255 2.81139 R9 2.82111 -0.00081 0.00132 0.00209 0.00339 2.82450 R10 2.78027 -0.00147 -0.00081 -0.00273 -0.00356 2.77671 R11 2.76701 -0.00021 -0.00107 -0.00318 -0.00424 2.76277 R12 2.77018 -0.00106 -0.00430 -0.00142 -0.00571 2.76447 R13 4.46683 0.00104 0.01840 0.05714 0.07554 4.54238 R14 2.84575 0.00078 0.00094 -0.00503 -0.00411 2.84163 R15 2.80353 -0.00107 -0.00008 -0.00502 -0.00510 2.79843 R16 2.81648 -0.00067 -0.00123 -0.00082 -0.00205 2.81443 R17 2.09408 -0.00023 -0.00018 -0.00080 -0.00098 2.09310 R18 2.08277 -0.00001 -0.00019 -0.00037 -0.00057 2.08220 R19 2.07171 0.00034 0.00008 -0.00070 -0.00062 2.07110 R20 2.90966 -0.00091 -0.00190 -0.00223 -0.00410 2.90556 R21 2.08675 0.00026 -0.00022 0.00035 0.00013 2.08688 R22 2.09722 -0.00007 0.00016 -0.00050 -0.00034 2.09688 R23 2.08016 0.00042 -0.00027 0.00136 0.00110 2.08125 R24 2.09132 -0.00017 0.00032 -0.00064 -0.00032 2.09100 R25 2.10072 0.00006 0.00028 0.00046 0.00074 2.10147 R26 2.08274 0.00011 -0.00005 0.00036 0.00032 2.08305 R27 2.08730 0.00002 0.00027 0.00032 0.00060 2.08789 R28 2.88985 -0.00160 0.00016 -0.00037 -0.00021 2.88964 R29 2.09041 -0.00002 -0.00048 -0.00050 -0.00098 2.08943 R30 2.10465 0.00013 0.00098 0.00214 0.00312 2.10777 R31 2.07836 -0.00046 0.00164 -0.00145 0.00019 2.07855 R32 2.08350 0.00025 -0.00042 0.00139 0.00097 2.08446 R33 2.07842 -0.00015 0.00026 0.00016 0.00041 2.07883 R34 2.07867 0.00004 0.00047 0.00051 0.00098 2.07965 R35 2.09101 -0.00010 0.00006 0.00014 0.00020 2.09121 R36 2.87032 -0.00133 -0.00190 0.00132 -0.00058 2.86974 R37 2.08823 -0.00017 -0.00007 -0.00056 -0.00063 2.08760 R38 2.09619 0.00016 0.00009 0.00060 0.00069 2.09688 R39 2.07478 0.00009 0.00029 0.00023 0.00053 2.07531 R40 2.08627 -0.00017 -0.00041 -0.00102 -0.00143 2.08483 A1 1.97929 -0.00145 -0.00168 -0.00349 -0.00530 1.97399 A2 1.87011 0.00051 -0.00678 -0.00596 -0.01480 1.85531 A3 1.85195 -0.00163 0.00259 -0.00450 -0.00558 1.84637 A4 1.88883 0.00004 0.01662 0.03585 0.05266 1.94150 A5 1.91511 -0.00079 -0.00320 -0.00230 -0.00550 1.90961 A6 1.88046 0.00097 -0.00179 -0.00389 -0.00568 1.87477 A7 1.94203 0.00030 0.00451 -0.00750 -0.00310 1.93893 A8 1.95703 -0.00121 0.00355 0.00634 0.00986 1.96689 A9 2.01221 0.00344 0.00035 0.00934 0.00925 2.02146 A10 1.90822 -0.00354 -0.00414 -0.02835 -0.03249 1.87573 A11 1.93754 -0.00119 0.00036 0.00589 0.00617 1.94371 A12 1.93169 0.00486 0.00673 0.01039 0.01722 1.94891 A13 1.70081 -0.00224 -0.00793 -0.00603 -0.01401 1.68679 A14 1.88965 -0.00048 0.00487 -0.00268 0.00225 1.89189 A15 1.94950 0.00123 -0.00475 0.00270 -0.00211 1.94739 A16 1.87160 -0.00043 0.00249 0.00409 0.00660 1.87820 A17 1.92246 0.00013 -0.00090 -0.00219 -0.00308 1.91938 A18 1.89887 -0.00010 -0.00030 -0.00069 -0.00099 1.89787 A19 1.91913 -0.00026 0.00044 0.00145 0.00189 1.92102 A20 1.90635 0.00009 0.00047 0.00090 0.00137 1.90772 A21 1.91312 0.00013 -0.00028 0.00003 -0.00025 1.91287 A22 1.90368 0.00001 0.00059 0.00052 0.00110 1.90479 A23 1.95688 0.00109 0.00151 -0.00203 -0.00059 1.95629 A24 1.85896 -0.00129 -0.00203 0.00111 -0.00091 1.85805 A25 1.92648 0.00046 0.00039 -0.00400 -0.00358 1.92290 A26 1.91005 -0.00083 -0.00103 0.00422 0.00321 1.91327 A27 1.92623 0.00028 0.00004 -0.00149 -0.00145 1.92478 A28 1.88256 0.00021 0.00103 0.00258 0.00360 1.88616 A29 1.91841 -0.00485 0.00203 -0.00121 0.00074 1.91915 A30 1.92113 0.00055 -0.00462 0.00353 -0.00107 1.92006 A31 1.94063 0.00247 0.00426 -0.00098 0.00328 1.94390 A32 1.94107 0.00364 -0.00290 -0.00018 -0.00308 1.93799 A33 1.89542 -0.00084 0.00251 -0.00151 0.00099 1.89640 A34 1.84620 -0.00071 -0.00123 0.00033 -0.00088 1.84532 A35 1.95605 0.00005 0.00017 0.00205 0.00222 1.95827 A36 1.90613 0.00004 0.00023 -0.00015 0.00008 1.90621 A37 1.90427 0.00001 0.00042 -0.00035 0.00006 1.90433 A38 1.89604 0.00001 -0.00015 0.00112 0.00097 1.89701 A39 1.91188 -0.00006 -0.00035 -0.00127 -0.00163 1.91025 A40 1.88827 -0.00005 -0.00033 -0.00151 -0.00185 1.88642 A41 1.95739 -0.00138 0.00109 0.01076 0.01176 1.96915 A42 1.85975 0.00115 -0.00233 -0.00194 -0.00426 1.85549 A43 1.96053 -0.00002 0.00190 0.00485 0.00680 1.96733 A44 1.90421 -0.00192 0.00016 -0.00342 -0.00324 1.90098 A45 1.89778 0.00235 0.00022 -0.00673 -0.00659 1.89119 A46 1.88182 -0.00028 -0.00121 -0.00417 -0.00541 1.87642 A47 1.96032 -0.00455 0.00222 0.00193 0.00405 1.96436 A48 1.90858 0.00203 -0.00147 0.00073 -0.00077 1.90781 A49 1.90430 0.00097 0.00180 0.00315 0.00502 1.90931 A50 1.93590 0.00196 0.00336 0.00103 0.00441 1.94030 A51 1.90061 0.00048 -0.00557 -0.00449 -0.01003 1.89058 A52 1.85067 -0.00067 -0.00053 -0.00259 -0.00312 1.84756 A53 1.90916 0.00027 -0.00063 0.00163 0.00099 1.91015 A54 1.91215 -0.00036 0.00031 -0.00145 -0.00113 1.91102 A55 1.91633 -0.00007 0.00148 0.00061 0.00208 1.91841 A56 1.90874 -0.00015 -0.00097 -0.00022 -0.00120 1.90754 A57 1.90467 -0.00002 0.00025 -0.00065 -0.00040 1.90427 A58 1.91271 0.00032 -0.00044 0.00008 -0.00035 1.91236 A59 1.93194 0.00019 -0.00415 -0.00054 -0.00477 1.92718 A60 1.85774 -0.00003 0.00320 -0.00013 0.00306 1.86080 A61 1.92663 0.00009 -0.00129 0.00205 0.00080 1.92743 A62 1.92301 -0.00097 0.00160 -0.00315 -0.00148 1.92153 A63 1.92968 0.00071 0.00010 0.00250 0.00256 1.93224 A64 1.89318 -0.00002 0.00078 -0.00087 -0.00011 1.89307 A65 1.91994 -0.00410 -0.00308 -0.00143 -0.00448 1.91546 A66 1.91417 0.00109 0.00468 -0.00338 0.00128 1.91545 A67 1.92488 0.00131 -0.00196 -0.00227 -0.00421 1.92068 A68 1.93911 0.00185 -0.00046 0.00173 0.00125 1.94036 A69 1.91257 0.00066 0.00059 0.00525 0.00583 1.91841 A70 1.85222 -0.00062 0.00035 0.00014 0.00048 1.85270 A71 1.77091 0.00085 -0.00253 -0.00170 -0.00813 1.76278 A72 1.60745 0.00182 -0.00138 -0.00098 -0.00292 1.60453 A73 1.93098 -0.00240 -0.01470 -0.05161 -0.06560 1.86538 A74 1.66561 0.00058 0.00151 -0.01070 -0.00974 1.65586 D1 1.35008 -0.00021 0.00884 0.00639 0.01328 1.36336 D2 -0.21074 0.00008 0.00564 0.02244 0.02840 -0.18234 D3 1.47536 0.00122 0.00548 0.00644 0.01235 1.48770 D4 -0.99111 -0.00057 -0.03400 -0.07015 -0.10380 -1.09491 D5 1.47307 -0.00110 -0.02759 -0.06085 -0.08887 1.38420 D6 -0.25481 0.00010 0.04509 0.09421 0.13899 -0.11582 D7 -1.10159 -0.00050 -0.00554 -0.02118 -0.02519 -1.12678 D8 -3.03825 0.00166 0.00931 0.03173 0.04181 -2.99644 D9 1.10144 0.00012 0.00482 -0.00370 0.00112 1.10256 D10 -3.09264 0.00024 0.00467 -0.00434 0.00033 -3.09231 D11 -1.00878 0.00004 0.00546 -0.00327 0.00219 -1.00659 D12 -1.01546 -0.00038 0.00234 0.00917 0.01151 -1.00395 D13 1.07365 -0.00026 0.00219 0.00853 0.01072 1.08437 D14 -3.12568 -0.00046 0.00298 0.00961 0.01259 -3.11310 D15 3.04531 -0.00176 -0.00935 0.02486 0.01552 3.06082 D16 0.95649 -0.00054 -0.00767 0.02017 0.01250 0.96899 D17 -1.08265 -0.00029 -0.00794 0.01856 0.01061 -1.07203 D18 -1.15844 -0.00087 -0.01080 0.01383 0.00306 -1.15538 D19 3.03593 0.00035 -0.00911 0.00914 0.00005 3.03597 D20 0.99680 0.00060 -0.00939 0.00753 -0.00185 0.99495 D21 -1.79281 0.00073 0.00711 -0.01215 -0.00507 -1.79788 D22 2.35261 0.00039 0.00660 -0.01114 -0.00453 2.34808 D23 0.31883 -0.00027 0.00455 -0.00799 -0.00341 0.31542 D24 2.39036 0.00089 0.00948 -0.00235 0.00707 2.39743 D25 0.25259 0.00055 0.00897 -0.00135 0.00760 0.26019 D26 -1.78119 -0.00010 0.00692 0.00180 0.00872 -1.77247 D27 -1.77728 0.00226 -0.01312 0.02233 0.00926 -1.76802 D28 2.36208 0.00056 -0.00773 0.02101 0.01335 2.37543 D29 0.32209 -0.00040 -0.00597 0.01900 0.01311 0.33520 D30 2.26601 0.00200 -0.01719 -0.00023 -0.01753 2.24848 D31 0.12218 0.00030 -0.01181 -0.00155 -0.01344 0.10875 D32 -1.91781 -0.00066 -0.01004 -0.00355 -0.01367 -1.93148 D33 0.37187 0.00511 -0.00504 0.01969 0.01462 0.38650 D34 -1.77195 0.00341 0.00034 0.01837 0.01871 -1.75324 D35 2.47124 0.00245 0.00211 0.01636 0.01848 2.48972 D36 -1.25038 -0.00157 -0.00077 -0.01773 -0.01844 -1.26882 D37 0.85150 -0.00150 -0.00069 -0.01511 -0.01574 0.83576 D38 2.91225 -0.00154 -0.00072 -0.01723 -0.01789 2.89436 D39 1.02833 0.00110 0.00303 0.00563 0.00862 1.03695 D40 3.13021 0.00117 0.00311 0.00825 0.01132 3.14154 D41 -1.09223 0.00114 0.00308 0.00613 0.00917 -1.08305 D42 2.89693 0.00035 -0.00270 0.00686 0.00413 2.90106 D43 -1.28437 0.00042 -0.00262 0.00948 0.00684 -1.27753 D44 0.77637 0.00038 -0.00265 0.00736 0.00469 0.78106 D45 -1.10744 -0.00158 0.00741 0.01769 0.02516 -1.08228 D46 3.09327 0.00082 0.00807 0.01697 0.02513 3.11840 D47 1.03628 0.00046 0.00993 0.02056 0.03060 1.06689 D48 2.92620 -0.00179 0.00179 -0.00482 -0.00308 2.92313 D49 0.84372 0.00061 0.00245 -0.00553 -0.00310 0.84062 D50 -1.21326 0.00025 0.00431 -0.00195 0.00237 -1.21090 D51 0.90902 -0.00575 -0.00200 -0.01545 -0.01751 0.89151 D52 -1.17346 -0.00335 -0.00134 -0.01617 -0.01754 -1.19100 D53 3.05274 -0.00371 0.00052 -0.01258 -0.01207 3.04067 D54 3.09883 0.00072 0.00287 0.00386 0.00685 3.10568 D55 -1.53833 0.00261 0.00015 -0.00769 -0.00709 -1.54543 D56 -1.02023 0.00003 0.00906 -0.00068 0.00820 -1.01203 D57 0.62579 0.00192 0.00634 -0.01224 -0.00573 0.62005 D58 1.00158 -0.00079 0.00791 0.00639 0.01386 1.01544 D59 2.64760 0.00110 0.00519 -0.00516 -0.00008 2.64752 D60 -1.91881 0.00120 0.01383 -0.00520 0.00861 -1.91021 D61 2.20732 0.00037 0.00904 -0.00840 0.00066 2.20798 D62 0.19032 -0.00049 0.00949 -0.00746 0.00203 0.19235 D63 2.30749 0.00130 0.01049 -0.01012 0.00035 2.30784 D64 0.15043 0.00047 0.00570 -0.01331 -0.00759 0.14284 D65 -1.86656 -0.00039 0.00615 -0.01237 -0.00623 -1.87279 D66 0.99515 -0.00055 0.00951 -0.01274 -0.00324 0.99191 D67 3.08726 -0.00078 0.00812 -0.01289 -0.00479 3.08247 D68 -1.09452 -0.00065 0.00870 -0.01332 -0.00464 -1.09915 D69 3.10120 0.00042 0.00795 -0.00868 -0.00072 3.10048 D70 -1.08988 0.00019 0.00656 -0.00884 -0.00227 -1.09215 D71 1.01153 0.00031 0.00714 -0.00926 -0.00211 1.00941 D72 -1.10770 -0.00162 0.01529 -0.02904 -0.01368 -1.12139 D73 3.08577 -0.00054 0.01372 -0.02487 -0.01109 3.07467 D74 1.03463 -0.00054 0.01164 -0.02483 -0.01315 1.02148 D75 3.10781 -0.00148 0.01050 -0.02986 -0.01932 3.08848 D76 1.01809 -0.00040 0.00893 -0.02569 -0.01673 1.00136 D77 -1.03305 -0.00040 0.00686 -0.02565 -0.01879 -1.05184 D78 -0.86278 0.00165 0.00806 -0.02443 -0.01636 -0.87914 D79 1.26925 0.00147 0.00164 -0.02092 -0.01928 1.24998 D80 -2.98931 0.00216 0.00002 -0.02151 -0.02149 -3.01080 D81 1.19591 0.00018 0.00580 -0.02158 -0.01577 1.18013 D82 -2.95525 -0.00000 -0.00062 -0.01806 -0.01869 -2.97394 D83 -0.93062 0.00068 -0.00224 -0.01866 -0.02090 -0.95153 D84 -3.01815 0.00008 0.00644 -0.01672 -0.01026 -3.02841 D85 -0.88612 -0.00010 0.00003 -0.01320 -0.01317 -0.89930 D86 1.13850 0.00059 -0.00159 -0.01380 -0.01539 1.12311 D87 -0.93833 -0.00077 -0.01738 0.01236 -0.00498 -0.94331 D88 1.20339 0.00003 -0.01525 0.01545 0.00021 1.20360 D89 -3.04959 0.00062 -0.01728 0.01022 -0.00703 -3.05662 D90 1.11788 -0.00142 -0.01950 0.01428 -0.00522 1.11266 D91 -3.02359 -0.00062 -0.01737 0.01736 -0.00002 -3.02361 D92 -0.99338 -0.00003 -0.01939 0.01214 -0.00726 -1.00064 D93 -3.11713 -0.00151 -0.02073 0.00355 -0.01713 -3.13425 D94 -0.97541 -0.00071 -0.01861 0.00664 -0.01193 -0.98734 D95 1.05480 -0.00012 -0.02063 0.00142 -0.01917 1.03563 D96 -0.88590 0.00029 -0.00153 0.01424 0.01275 -0.87314 D97 1.23708 0.00012 0.00199 0.01016 0.01216 1.24923 D98 -3.00491 0.00086 0.00250 0.01459 0.01710 -2.98780 D99 1.16419 -0.00023 0.00087 0.01181 0.01271 1.17690 D100 -2.99602 -0.00040 0.00439 0.00773 0.01211 -2.98391 D101 -0.95482 0.00034 0.00491 0.01215 0.01706 -0.93776 D102 -3.02646 -0.00043 0.00293 0.01029 0.01326 -3.01320 D103 -0.90348 -0.00060 0.00644 0.00621 0.01266 -0.89082 D104 1.13772 0.00013 0.00696 0.01063 0.01761 1.15533 Item Value Threshold Converged? Maximum Force 0.005750 0.000450 NO RMS Force 0.001416 0.000300 NO Maximum Displacement 0.118169 0.001800 NO RMS Displacement 0.026511 0.001200 NO Predicted change in Energy=-8.296695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.060668 -1.753662 -0.416598 2 16 0 -2.804573 -1.427043 0.546709 3 16 0 -2.708110 1.524110 -0.797798 4 16 0 -1.227061 1.249328 0.507853 5 7 0 1.695302 1.532817 -0.477424 6 7 0 1.533865 -0.241071 1.749410 7 7 0 1.901413 -1.214299 -1.009567 8 6 0 1.149439 2.658978 -1.276945 9 6 0 2.028610 2.013477 0.890494 10 6 0 2.493274 0.870317 1.807744 11 6 0 0.636733 -0.272930 2.903343 12 6 0 2.103742 -1.561346 1.480742 13 6 0 2.796768 -1.642556 0.120094 14 6 0 1.547554 -2.412025 -1.805299 15 6 0 2.587920 -0.255542 -1.919294 16 6 0 2.913890 1.032266 -1.183469 17 1 0 1.919207 3.446441 -1.396042 18 1 0 0.859274 2.280072 -2.270077 19 1 0 0.267154 3.079354 -0.780939 20 1 0 1.105967 2.463716 1.297376 21 1 0 2.804389 2.805199 0.839467 22 1 0 3.496723 0.517356 1.522288 23 1 0 2.594771 1.261890 2.837666 24 1 0 1.154059 -0.608911 3.828624 25 1 0 0.228606 0.736780 3.073623 26 1 0 -0.207426 -0.952002 2.686580 27 1 0 1.258040 -2.273451 1.495362 28 1 0 2.828711 -1.885156 2.264097 29 1 0 3.715371 -1.037761 0.105445 30 1 0 3.119393 -2.684675 -0.043077 31 1 0 1.074999 -3.159712 -1.151226 32 1 0 0.843129 -2.128699 -2.601932 33 1 0 2.459493 -2.848806 -2.254959 34 1 0 1.888281 -0.051648 -2.749544 35 1 0 3.508355 -0.711293 -2.339230 36 1 0 3.726099 0.881039 -0.459933 37 1 0 3.276103 1.791569 -1.897202 38 16 0 -3.929986 -0.261624 -0.687651 39 28 0 0.318310 -0.037545 -0.314297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.018872 0.000000 3 S 3.688247 3.244427 0.000000 4 S 3.146466 3.106931 1.993424 0.000000 5 N 4.289524 5.482563 4.415060 3.096989 0.000000 6 N 3.702853 4.655649 5.253426 3.374235 2.851583 7 N 3.068624 4.961206 5.365765 4.261382 2.805762 8 C 5.009607 5.971223 4.049469 3.289433 1.485073 9 C 5.044151 5.942645 5.052358 3.365966 1.487726 10 C 4.946056 5.910606 5.854117 3.959073 2.509513 11 C 4.011951 4.327620 5.302431 3.395492 3.976289 12 C 3.694642 4.998201 6.153511 4.465495 3.684437 13 C 3.896177 5.621696 6.416696 4.970367 3.413685 14 C 3.027335 5.044119 5.883782 5.143410 4.164956 15 C 4.220741 6.044218 5.698496 4.765476 2.464545 16 C 4.913919 6.460847 5.656637 4.478299 1.494659 17 H 6.072893 7.059690 5.046317 4.283821 2.134467 18 H 4.836587 5.924590 3.932596 3.623827 2.114460 19 H 5.025325 5.613000 3.357270 2.691218 2.126854 20 H 5.041655 5.567211 4.451943 2.746106 2.088972 21 H 6.107338 7.032641 5.891475 4.333969 2.140849 22 H 5.448542 6.666241 6.700470 4.886613 2.876651 23 H 5.748566 6.452268 6.434742 4.476000 3.445615 24 H 4.923147 5.206830 6.392958 4.488909 4.839627 25 H 4.477295 4.501956 4.922610 2.994135 3.923622 26 H 3.316684 3.398513 4.952317 3.260730 4.450350 27 H 3.049948 4.256897 5.950664 4.422768 4.309380 28 H 4.725535 5.907045 7.187119 5.418364 4.525825 29 H 4.857530 6.546444 6.974248 5.460801 3.320886 30 H 4.298746 6.084641 7.227950 5.888256 4.472575 31 H 2.660401 4.575610 6.031170 5.243249 4.781068 32 H 2.922462 4.869496 5.404555 5.036618 4.318151 33 H 4.119521 6.130347 6.924582 6.165916 4.789805 34 H 4.127443 5.897447 5.236329 4.691325 2.776742 35 H 5.065474 6.978109 6.783619 5.862942 3.433586 36 H 5.464125 6.999304 6.475086 5.060241 2.132898 37 H 5.793827 7.301150 6.090241 5.133887 2.140480 38 S 3.245402 2.036762 2.166554 3.319339 5.908307 39 Ni 2.203884 3.524832 3.439732 2.172590 2.094935 6 7 8 9 10 6 N 0.000000 7 N 2.948595 0.000000 8 C 4.209144 3.954646 0.000000 9 C 2.462822 3.747659 2.426398 0.000000 10 C 1.469371 3.554316 3.810579 1.537555 0.000000 11 C 1.461993 4.218585 5.131643 3.349110 2.440101 12 C 1.462897 2.522502 5.130952 3.624002 2.484280 13 C 2.492740 1.503728 4.813378 3.814468 3.042171 14 C 4.165235 1.480863 5.113973 5.204208 4.972146 15 C 3.817149 1.489332 3.313045 3.654611 3.894525 16 C 3.482475 2.470305 2.401711 2.459232 3.024980 17 H 4.862109 4.676770 1.107621 2.700667 4.150930 18 H 4.792443 3.858183 1.101851 3.380478 4.613675 19 H 4.362619 4.599840 1.095977 2.651888 4.066538 20 H 2.775483 4.413900 2.582082 1.104327 2.173481 21 H 3.423739 4.515601 2.690621 1.109622 2.185892 22 H 2.116508 3.457445 4.234618 2.189269 1.101352 23 H 2.137454 4.627467 4.579395 2.162614 1.106512 24 H 2.145389 4.932862 6.061845 4.034150 2.839995 25 H 2.100818 4.824669 4.844608 3.104194 2.597884 26 H 2.101382 4.263508 5.530804 4.125512 3.374460 27 H 2.066686 2.794710 5.659182 4.397431 3.392147 28 H 2.155121 3.467968 6.000674 4.210260 2.813078 29 H 2.845400 2.136553 4.707535 3.573726 2.834097 30 H 3.420249 2.139996 5.827330 4.912636 4.056541 31 H 4.140376 2.118410 5.820524 5.642684 5.196936 32 H 4.793165 2.119368 4.977074 5.546172 5.582321 33 H 4.867447 2.129335 5.745296 5.807007 5.508046 34 H 4.516866 2.092714 3.172054 4.187399 4.688807 35 H 4.564723 2.145526 4.248724 4.477180 4.552941 36 H 3.308506 2.832316 3.235390 2.446945 2.581149 37 H 4.523803 3.422413 2.379037 3.062145 3.897198 38 S 5.982755 5.917469 5.888781 6.570502 6.983306 39 Ni 2.403722 2.091498 2.981392 2.929733 3.171394 11 12 13 14 15 11 C 0.000000 12 C 2.415766 0.000000 13 C 3.779961 1.529132 0.000000 14 C 5.251346 3.439632 2.420694 0.000000 15 C 5.202428 3.674207 2.475182 2.397035 0.000000 16 C 4.857058 3.805415 2.977863 3.757218 1.518599 17 H 5.827793 5.778224 5.382070 5.884492 3.798111 18 H 5.773355 5.511247 4.985361 4.765032 3.088788 19 H 4.994830 5.479448 5.432057 5.730967 4.219400 20 H 3.207576 4.150940 4.594157 5.796072 4.465144 21 H 4.293390 4.468652 4.505562 5.982797 4.126228 22 H 3.272828 2.502623 2.668577 4.842867 3.642496 23 H 2.488754 3.170648 3.982688 6.012606 4.993126 24 H 1.112049 2.705842 4.185703 5.928503 5.934592 25 H 1.102305 3.366717 4.580396 5.954702 5.610729 26 H 1.104866 2.677095 4.011096 5.038710 5.432595 27 H 2.523989 1.105676 2.158026 3.316231 4.183349 28 H 2.795116 1.115382 2.157921 4.298714 4.496040 29 H 4.229801 2.182414 1.099920 3.199840 2.445931 30 H 4.545493 2.148358 1.103051 2.377066 3.115018 31 H 4.996511 3.246590 2.623453 1.100071 3.363490 32 H 5.813306 4.310367 3.385626 1.100505 2.649341 33 H 6.046956 3.967314 2.685083 1.106619 2.618049 34 H 5.794003 4.496769 3.404579 2.564971 1.104710 35 H 5.993576 4.157850 2.724313 2.649965 1.109620 36 H 4.710356 3.516178 2.751112 4.171371 2.171865 37 H 5.854371 4.901732 4.011541 4.546046 2.159803 38 S 5.809500 6.541948 6.914380 5.989725 6.633256 39 Ni 3.241914 2.954979 2.984545 3.061419 2.788309 16 17 18 19 20 16 C 0.000000 17 H 2.619699 0.000000 18 H 2.638027 1.802168 0.000000 19 H 3.370135 1.800662 1.790807 0.000000 20 H 3.387068 2.980203 3.580685 2.324222 0.000000 21 H 2.692128 2.488422 3.705199 3.022985 1.791907 22 H 2.815306 4.425466 4.944223 4.722161 3.091055 23 H 4.040308 4.811750 5.489780 4.670683 2.456302 24 H 5.559816 6.657963 6.754797 5.969755 3.981278 25 H 5.041914 5.493478 5.597735 4.510741 2.628141 26 H 5.353243 6.366842 6.012704 5.338609 3.914335 27 H 4.565714 6.443177 5.922173 5.900502 4.743742 28 H 4.517114 6.530677 6.464252 6.362403 4.776514 29 H 2.566843 5.058531 4.980805 5.443024 4.526592 30 H 3.893376 6.392303 5.892061 6.473309 5.688289 31 H 4.577690 6.664374 5.557844 6.302037 6.133479 32 H 4.036308 5.804679 4.421273 5.547213 6.030254 33 H 4.051825 6.376502 5.372739 6.490159 6.532535 34 H 2.163177 3.750940 2.593389 4.038147 4.828730 35 H 2.174666 4.549917 3.996333 5.225195 5.392315 36 H 1.098206 3.274515 3.667779 4.110953 3.529603 37 H 1.103247 2.197938 2.493739 3.458065 3.920026 38 S 6.982738 6.961653 5.648124 5.365335 6.060415 39 Ni 2.938875 3.983867 3.080433 3.152051 3.078019 21 22 23 24 25 21 H 0.000000 22 H 2.485920 0.000000 23 H 2.533484 1.760133 0.000000 24 H 4.828540 3.475016 2.560770 0.000000 25 H 3.988041 3.624276 2.435190 1.799270 0.000000 26 H 5.157462 4.151542 3.574416 1.809866 1.786592 27 H 5.349214 3.577853 4.010893 2.868034 3.551357 28 H 4.901999 2.601650 3.207430 2.623167 3.780268 29 H 4.017091 2.115098 3.742882 4.539416 4.910866 30 H 5.569275 3.584096 4.914191 4.812629 5.456814 31 H 6.521796 5.151044 6.145854 5.595690 5.809336 32 H 6.327173 5.572463 6.644814 6.615019 6.387529 33 H 6.454626 5.164734 6.546063 6.612963 6.799049 34 H 4.677802 4.599934 5.782856 6.642433 6.106178 35 H 4.792223 4.052287 5.615010 6.602698 6.492507 36 H 2.498076 2.028319 3.507009 5.217956 4.973860 37 H 2.956234 3.655845 4.812873 6.561285 5.925278 38 S 7.555746 7.787596 7.571090 6.809175 5.695427 39 Ni 3.948791 3.712582 4.099472 4.264825 3.476439 26 27 28 29 30 26 H 0.000000 27 H 2.304955 0.000000 28 H 3.204277 1.791294 0.000000 29 H 4.696589 3.081765 2.482745 0.000000 30 H 4.639063 2.449599 2.459019 1.757718 0.000000 31 H 4.609485 2.797032 4.045297 3.612958 2.373437 32 H 5.518753 4.120791 5.261186 4.095095 3.469614 33 H 5.926983 3.979879 4.635387 3.229338 2.314051 34 H 5.895258 4.832478 5.420586 3.530105 3.971578 35 H 6.254897 4.712574 4.799010 2.475050 3.052515 36 H 5.360336 4.457051 3.984656 2.000390 3.640903 37 H 6.377555 5.666256 5.570895 3.494089 4.847587 38 S 5.071441 5.977342 7.551732 7.725470 7.482005 39 Ni 3.180864 3.026093 4.045231 3.566039 3.863537 31 32 33 34 35 31 H 0.000000 32 H 1.794798 0.000000 33 H 1.797697 1.803213 0.000000 34 H 3.588330 2.329865 2.897411 0.000000 35 H 3.650662 3.030096 2.382472 1.796700 0.000000 36 H 4.881996 4.685957 4.328758 3.080551 2.472790 37 H 5.469600 4.667387 4.725243 2.459672 2.552185 38 S 5.802043 5.471113 7.069329 6.176385 7.632748 39 Ni 3.319783 3.143506 4.031628 2.897487 3.838056 36 37 38 39 36 H 0.000000 37 H 1.759916 0.000000 38 S 7.744235 7.589884 0.000000 39 Ni 3.532425 3.820966 4.270554 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.171014 -1.665532 -0.376658 2 16 0 -2.850448 -1.339685 0.695335 3 16 0 -2.737907 1.670694 -0.509347 4 16 0 -1.198091 1.291423 0.698485 5 7 0 1.674628 1.543738 -0.430749 6 7 0 1.579500 -0.333170 1.713941 7 7 0 1.769940 -1.178253 -1.104530 8 6 0 1.120690 2.722532 -1.144217 9 6 0 2.094724 1.946842 0.938321 10 6 0 2.573396 0.747456 1.772841 11 6 0 0.744737 -0.397700 2.912453 12 6 0 2.094554 -1.653538 1.351431 13 6 0 2.711178 -1.686110 -0.047482 14 6 0 1.338493 -2.325047 -1.936200 15 6 0 2.435181 -0.194665 -2.003484 16 6 0 2.838279 1.045791 -1.225715 17 1 0 1.906155 3.493693 -1.267420 18 1 0 0.766711 2.401292 -2.136981 19 1 0 0.279098 3.141682 -0.581010 20 1 0 1.208981 2.401318 1.416285 21 1 0 2.889953 2.718722 0.882883 22 1 0 3.549183 0.381893 1.416217 23 1 0 2.741403 1.084654 2.813245 24 1 0 1.300490 -0.793026 3.790808 25 1 0 0.376604 0.613069 3.153076 26 1 0 -0.129686 -1.041993 2.709963 27 1 0 1.229965 -2.342225 1.378210 28 1 0 2.850344 -2.035335 2.077441 29 1 0 3.645327 -1.106545 -0.083432 30 1 0 2.993381 -2.727263 -0.277883 31 1 0 0.879447 -3.091066 -1.293823 32 1 0 0.601292 -1.983571 -2.678520 33 1 0 2.211669 -2.763676 -2.455596 34 1 0 1.698589 0.069039 -2.783405 35 1 0 3.317858 -0.653937 -2.494611 36 1 0 3.683101 0.836889 -0.555869 37 1 0 3.184350 1.829362 -1.920987 38 16 0 -4.004905 -0.084401 -0.418169 39 28 0 0.262062 0.005267 -0.267901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4126548 0.2177903 0.1991981 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3069.2195121919 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54513 LenP2D= 113137. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 4.87D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999954 -0.008859 0.000880 -0.003440 Ang= -1.09 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+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 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. Inv3: Mode=1 IEnd= 20656128. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 883. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2531 128. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 883. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2222 477. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 4 and 5. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=9.76D-05 Max=1.85D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.32D-05 Max=6.20D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.63D-04 Max=2.16D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.46D-05 Max=6.91D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.42D-05 Max=5.04D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.70D-05 Max=2.68D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.33D-05 Max=2.48D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.65D-06 Max=4.39D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.96D-06 Max=4.22D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.03D-06 Max=2.22D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.98D-06 Max=1.67D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.05D-07 Max=4.82D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.61D-07 Max=2.54D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.50D-07 Max=1.42D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.46D-07 Max=9.80D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.66D-08 Max=4.63D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.99D-08 Max=1.76D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.79D-08 Max=1.77D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=1.38D-08 Max=6.05D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=7.33D-09 Max=2.99D-07 NDo= 1 Linear equations converged to 4.135D-08 4.135D-07 after 19 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -4.84D-04 DF= -3.55D-11 DXR= 4.84D-04 DFR= 2.34D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=7.03D-07 Max=9.32D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.12D-06 Max=2.81D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.93D-06 Max=2.16D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.38D-07 Max=6.87D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.62D-07 Max=5.21D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.07D-07 Max=3.17D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.61D-07 Max=1.46D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.08D-07 Max=7.49D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.81D-08 Max=4.76D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.96D-08 Max=3.35D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.11D-08 Max=1.90D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.32D-08 Max=1.02D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.19D-09 Max=4.79D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.03D-09 Max=1.28D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.25D-09 Max=1.26D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.37D-09 Max=6.11D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.48D-10 Max=4.05D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=4.15D-10 Max=2.32D-08 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.03D-10 Max=1.10D-08 NDo= 1 Linear equations converged to 1.305D-09 1.305D-08 after 18 iterations. Error on total polarization charges = 0.02169 SCF Done: E(RMN15L) = -4018.69334262 a.u. after 19 cycles Convg = 0.3747D-08 95 Fock formations. S**2 = 0.0000 -V/T = 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54513 LenP2D= 113137. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001842006 -0.001264307 0.000004443 2 16 -0.004827777 0.002683003 -0.002253885 3 16 0.002097962 0.003463330 -0.000827092 4 16 -0.001949884 0.002299217 0.001293283 5 7 -0.000013813 0.001504891 -0.001299121 6 7 -0.000237778 -0.000897669 0.001007663 7 7 -0.000243340 0.001050326 0.000123410 8 6 -0.000258740 0.000860047 -0.000284455 9 6 0.000492784 0.000491100 0.001174136 10 6 -0.000034345 -0.001023431 -0.000899781 11 6 0.000095871 0.000209987 -0.000235086 12 6 0.000598995 -0.000800466 0.001805353 13 6 0.000272588 0.000674282 0.000668250 14 6 -0.000399192 -0.000282754 -0.001114760 15 6 -0.000056242 -0.000517609 -0.000150323 16 6 0.001118452 -0.000315003 -0.000158769 17 1 -0.000096355 -0.000089061 0.000086385 18 1 0.000024830 -0.000053013 -0.000035513 19 1 -0.000141641 -0.000259612 0.000029319 20 1 0.000255416 0.000141392 0.000234506 21 1 -0.000333278 0.000156599 -0.000298972 22 1 0.000157109 0.000021113 0.000373514 23 1 -0.000343809 0.000208036 -0.000002371 24 1 -0.000052054 -0.000023074 0.000001254 25 1 -0.000008836 0.000000719 0.000042285 26 1 0.000127961 0.000111903 0.000026289 27 1 0.000165832 -0.000486300 -0.000324384 28 1 -0.000286227 0.000354298 -0.000233989 29 1 -0.000289080 -0.000057275 0.000172731 30 1 -0.000127436 -0.000048682 -0.000518845 31 1 0.000529324 0.000077684 -0.000409757 32 1 -0.000153874 -0.000067225 0.000513863 33 1 0.000122439 0.000218807 0.000182018 34 1 -0.000076626 -0.000178279 0.000018804 35 1 -0.000023665 0.000308793 -0.000195438 36 1 -0.000357158 0.000215104 -0.000033013 37 1 0.000197418 -0.000432835 -0.000254757 38 16 0.000519232 -0.005252539 0.003391699 39 28 0.001692930 -0.003001496 -0.001618896 ------------------------------------------------------------------- Cartesian Forces: Max 0.005252539 RMS 0.001116111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004165551 RMS 0.000738834 Search for a local minimum. Step number 11 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -8.38D-04 DEPred=-8.30D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 1.0091D+00 8.3665D-01 Trust test= 1.01D+00 RLast= 2.79D-01 DXMaxT set to 8.37D-01 ITU= 1 1 1 0 -1 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00477 0.00544 0.00642 0.00648 0.00709 Eigenvalues --- 0.00756 0.00988 0.01402 0.01673 0.01804 Eigenvalues --- 0.02415 0.02524 0.02669 0.03070 0.03561 Eigenvalues --- 0.03654 0.04088 0.04402 0.04507 0.04881 Eigenvalues --- 0.04906 0.05178 0.05374 0.05454 0.05546 Eigenvalues --- 0.05665 0.05874 0.06048 0.06086 0.06270 Eigenvalues --- 0.06692 0.07154 0.07356 0.07436 0.07482 Eigenvalues --- 0.07544 0.07789 0.07953 0.08236 0.08439 Eigenvalues --- 0.08862 0.09126 0.09217 0.09333 0.09451 Eigenvalues --- 0.09601 0.10620 0.10962 0.11872 0.12874 Eigenvalues --- 0.13317 0.14453 0.14663 0.14954 0.15531 Eigenvalues --- 0.15960 0.15995 0.15998 0.16000 0.16001 Eigenvalues --- 0.16003 0.16031 0.16082 0.16238 0.16773 Eigenvalues --- 0.17618 0.18074 0.18505 0.19646 0.19874 Eigenvalues --- 0.23029 0.24553 0.26603 0.28008 0.28730 Eigenvalues --- 0.29395 0.29702 0.29977 0.30556 0.32413 Eigenvalues --- 0.32580 0.32636 0.32680 0.32768 0.32866 Eigenvalues --- 0.32919 0.32963 0.32997 0.33054 0.33128 Eigenvalues --- 0.33221 0.33268 0.33284 0.33300 0.33432 Eigenvalues --- 0.33453 0.33525 0.33563 0.33593 0.33722 Eigenvalues --- 0.33777 0.33829 0.34221 0.34601 0.34646 Eigenvalues --- 0.34905 0.35917 0.36251 0.38293 0.60470 Eigenvalues --- 1.14291 RFO step: Lambda=-6.55888685D-04 EMin= 4.77478804D-03 Quartic linear search produced a step of -0.01941. Iteration 1 RMS(Cart)= 0.01734664 RMS(Int)= 0.00024247 Iteration 2 RMS(Cart)= 0.00023788 RMS(Int)= 0.00004274 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00004274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81512 0.00251 -0.00014 0.01130 0.01114 3.82626 R2 4.16474 0.00085 0.00028 -0.00279 -0.00252 4.16222 R3 3.84892 -0.00417 0.00043 -0.02045 -0.02003 3.82890 R4 3.76702 -0.00000 0.00026 -0.00487 -0.00459 3.76243 R5 4.09419 0.00372 -0.00112 0.03195 0.03085 4.12504 R6 4.10560 0.00310 0.00060 0.03226 0.03287 4.13847 R7 2.80638 0.00063 -0.00010 0.00223 0.00213 2.80851 R8 2.81139 0.00056 -0.00005 0.00473 0.00468 2.81608 R9 2.82450 0.00030 -0.00007 0.00287 0.00276 2.82726 R10 2.77671 0.00103 0.00007 -0.00032 -0.00027 2.77644 R11 2.76277 -0.00024 0.00008 -0.00197 -0.00189 2.76088 R12 2.76447 -0.00001 0.00011 -0.00229 -0.00216 2.76232 R13 4.54238 0.00023 -0.00147 0.02251 0.02104 4.56342 R14 2.84163 0.00148 0.00008 0.00085 0.00091 2.84255 R15 2.79843 0.00046 0.00010 -0.00055 -0.00045 2.79797 R16 2.81443 0.00075 0.00004 -0.00197 -0.00191 2.81252 R17 2.09310 -0.00014 0.00002 -0.00066 -0.00064 2.09246 R18 2.08220 0.00004 0.00001 -0.00005 -0.00004 2.08215 R19 2.07110 0.00003 0.00001 -0.00019 -0.00018 2.07092 R20 2.90556 0.00147 0.00008 0.00144 0.00153 2.90709 R21 2.08688 -0.00007 -0.00000 -0.00031 -0.00031 2.08657 R22 2.09688 -0.00011 0.00001 -0.00017 -0.00016 2.09672 R23 2.08125 0.00004 -0.00002 0.00013 0.00011 2.08136 R24 2.09100 0.00004 0.00001 0.00033 0.00034 2.09134 R25 2.10147 -0.00001 -0.00001 0.00019 0.00018 2.10164 R26 2.08305 0.00001 -0.00001 0.00006 0.00005 2.08310 R27 2.08789 -0.00017 -0.00001 -0.00018 -0.00019 2.08771 R28 2.88964 0.00143 0.00000 0.00350 0.00353 2.89317 R29 2.08943 0.00018 0.00002 0.00008 0.00009 2.08952 R30 2.10777 -0.00045 -0.00006 -0.00002 -0.00008 2.10769 R31 2.07855 -0.00027 -0.00000 0.00049 0.00049 2.07903 R32 2.08446 0.00009 -0.00002 0.00024 0.00022 2.08469 R33 2.07883 -0.00053 -0.00001 -0.00103 -0.00104 2.07780 R34 2.07965 -0.00029 -0.00002 -0.00031 -0.00033 2.07933 R35 2.09121 -0.00006 -0.00000 0.00025 0.00025 2.09146 R36 2.86974 -0.00021 0.00001 -0.00161 -0.00160 2.86814 R37 2.08760 0.00000 0.00001 -0.00009 -0.00008 2.08752 R38 2.09688 -0.00007 -0.00001 0.00019 0.00018 2.09705 R39 2.07531 -0.00032 -0.00001 -0.00039 -0.00040 2.07491 R40 2.08483 -0.00007 0.00003 -0.00083 -0.00080 2.08403 A1 1.97399 -0.00010 0.00010 -0.00491 -0.00496 1.96903 A2 1.85531 0.00059 0.00029 -0.00019 -0.00010 1.85521 A3 1.84637 -0.00106 0.00011 -0.00678 -0.00691 1.83946 A4 1.94150 -0.00030 -0.00102 0.00870 0.00769 1.94918 A5 1.90961 0.00059 0.00011 0.00058 0.00066 1.91026 A6 1.87477 0.00047 0.00011 0.00371 0.00384 1.87862 A7 1.93893 -0.00059 0.00006 0.00503 0.00506 1.94400 A8 1.96689 -0.00087 -0.00019 0.00514 0.00498 1.97187 A9 2.02146 -0.00023 -0.00018 -0.00504 -0.00528 2.01618 A10 1.87573 0.00121 0.00063 -0.00708 -0.00650 1.86923 A11 1.94371 0.00120 -0.00012 0.00744 0.00733 1.95104 A12 1.94891 -0.00017 -0.00033 0.00412 0.00381 1.95272 A13 1.68679 -0.00114 0.00027 -0.00668 -0.00644 1.68035 A14 1.89189 0.00092 -0.00004 0.00467 0.00463 1.89653 A15 1.94739 0.00006 0.00004 -0.00127 -0.00120 1.94619 A16 1.87820 -0.00147 -0.00013 -0.00553 -0.00567 1.87253 A17 1.91938 0.00005 0.00006 -0.00103 -0.00097 1.91841 A18 1.89787 -0.00004 0.00002 -0.00098 -0.00096 1.89691 A19 1.92102 -0.00028 -0.00004 -0.00023 -0.00027 1.92076 A20 1.90772 0.00006 -0.00003 0.00112 0.00109 1.90881 A21 1.91287 0.00017 0.00000 0.00078 0.00079 1.91365 A22 1.90479 0.00004 -0.00002 0.00035 0.00033 1.90512 A23 1.95629 0.00036 0.00001 0.00859 0.00859 1.96488 A24 1.85805 0.00017 0.00002 0.00027 0.00026 1.85831 A25 1.92290 -0.00045 0.00007 -0.00420 -0.00411 1.91879 A26 1.91327 -0.00040 -0.00006 -0.00222 -0.00226 1.91101 A27 1.92478 0.00041 0.00003 -0.00048 -0.00048 1.92430 A28 1.88616 -0.00011 -0.00007 -0.00232 -0.00240 1.88376 A29 1.91915 0.00225 -0.00001 0.01117 0.01116 1.93030 A30 1.92006 -0.00061 0.00002 -0.00168 -0.00170 1.91836 A31 1.94390 -0.00072 -0.00006 -0.00284 -0.00288 1.94102 A32 1.93799 -0.00020 0.00006 -0.00095 -0.00090 1.93709 A33 1.89640 -0.00120 -0.00002 -0.00384 -0.00387 1.89253 A34 1.84532 0.00037 0.00002 -0.00253 -0.00253 1.84279 A35 1.95827 0.00005 -0.00004 0.00070 0.00065 1.95892 A36 1.90621 0.00006 -0.00000 0.00026 0.00026 1.90647 A37 1.90433 -0.00003 -0.00000 -0.00014 -0.00015 1.90418 A38 1.89701 -0.00004 -0.00002 0.00037 0.00036 1.89736 A39 1.91025 -0.00003 0.00003 -0.00062 -0.00059 1.90966 A40 1.88642 -0.00001 0.00004 -0.00061 -0.00057 1.88585 A41 1.96915 -0.00205 -0.00023 -0.00561 -0.00581 1.96334 A42 1.85549 0.00056 0.00008 0.00482 0.00488 1.86038 A43 1.96733 0.00085 -0.00013 0.00092 0.00078 1.96811 A44 1.90098 0.00064 0.00006 -0.00067 -0.00059 1.90038 A45 1.89119 0.00034 0.00013 0.00088 0.00098 1.89217 A46 1.87642 -0.00028 0.00010 -0.00012 -0.00001 1.87641 A47 1.96436 0.00220 -0.00008 0.00793 0.00784 1.97221 A48 1.90781 -0.00105 0.00001 -0.00157 -0.00157 1.90624 A49 1.90931 -0.00058 -0.00010 -0.00269 -0.00277 1.90654 A50 1.94030 -0.00059 -0.00009 -0.00136 -0.00144 1.93886 A51 1.89058 -0.00044 0.00019 -0.00253 -0.00233 1.88825 A52 1.84756 0.00035 0.00006 -0.00035 -0.00030 1.84726 A53 1.91015 0.00037 -0.00002 0.00146 0.00144 1.91159 A54 1.91102 -0.00006 0.00002 0.00083 0.00086 1.91188 A55 1.91841 -0.00050 -0.00004 -0.00096 -0.00100 1.91742 A56 1.90754 -0.00008 0.00002 -0.00077 -0.00074 1.90680 A57 1.90427 -0.00010 0.00001 -0.00182 -0.00182 1.90246 A58 1.91236 0.00036 0.00001 0.00124 0.00125 1.91361 A59 1.92718 0.00066 0.00009 -0.00041 -0.00032 1.92686 A60 1.86080 -0.00012 -0.00006 0.00090 0.00082 1.86162 A61 1.92743 -0.00019 -0.00002 0.00144 0.00145 1.92888 A62 1.92153 0.00023 0.00003 0.00277 0.00282 1.92435 A63 1.93224 -0.00059 -0.00005 -0.00371 -0.00378 1.92846 A64 1.89307 0.00002 0.00000 -0.00078 -0.00077 1.89230 A65 1.91546 -0.00016 0.00009 -0.00296 -0.00291 1.91254 A66 1.91545 0.00008 -0.00002 0.00134 0.00130 1.91675 A67 1.92068 0.00018 0.00008 0.00300 0.00311 1.92379 A68 1.94036 -0.00026 -0.00002 0.00032 0.00031 1.94067 A69 1.91841 0.00018 -0.00011 -0.00235 -0.00245 1.91596 A70 1.85270 -0.00001 -0.00001 0.00085 0.00083 1.85353 A71 1.76278 0.00093 0.00016 0.00191 0.00177 1.76455 A72 1.60453 0.00028 0.00006 0.00473 0.00478 1.60931 A73 1.86538 -0.00030 0.00127 -0.02254 -0.02117 1.84420 A74 1.65586 0.00055 0.00019 0.00222 0.00246 1.65832 D1 1.36336 -0.00051 -0.00026 -0.00727 -0.00780 1.35556 D2 -0.18234 0.00060 -0.00055 0.02452 0.02401 -0.15832 D3 1.48770 0.00124 -0.00024 0.02685 0.02660 1.51431 D4 -1.09491 0.00022 0.00202 -0.04238 -0.04036 -1.13527 D5 1.38420 -0.00003 0.00173 -0.03753 -0.03580 1.34840 D6 -0.11582 -0.00043 -0.00270 0.04717 0.04444 -0.07138 D7 -1.12678 -0.00032 0.00049 -0.01556 -0.01489 -1.14167 D8 -2.99644 -0.00007 -0.00081 0.00650 0.00577 -2.99067 D9 1.10256 -0.00015 -0.00002 -0.00291 -0.00293 1.09963 D10 -3.09231 -0.00007 -0.00001 -0.00276 -0.00276 -3.09507 D11 -1.00659 -0.00022 -0.00004 -0.00307 -0.00311 -1.00970 D12 -1.00395 -0.00007 -0.00022 -0.01151 -0.01174 -1.01568 D13 1.08437 0.00001 -0.00021 -0.01136 -0.01157 1.07280 D14 -3.11310 -0.00013 -0.00024 -0.01168 -0.01192 -3.12501 D15 3.06082 -0.00061 -0.00030 -0.00745 -0.00772 3.05310 D16 0.96899 -0.00043 -0.00024 -0.00984 -0.01008 0.95891 D17 -1.07203 -0.00016 -0.00021 -0.00506 -0.00527 -1.07730 D18 -1.15538 -0.00001 -0.00006 0.00056 0.00056 -1.15482 D19 3.03597 0.00017 -0.00000 -0.00183 -0.00180 3.03418 D20 0.99495 0.00044 0.00004 0.00295 0.00302 0.99796 D21 -1.79788 -0.00046 0.00010 -0.00323 -0.00312 -1.80100 D22 2.34808 -0.00008 0.00009 -0.00257 -0.00245 2.34562 D23 0.31542 -0.00022 0.00007 -0.00613 -0.00605 0.30936 D24 2.39743 -0.00113 -0.00014 -0.00916 -0.00931 2.38812 D25 0.26019 -0.00076 -0.00015 -0.00850 -0.00864 0.25155 D26 -1.77247 -0.00090 -0.00017 -0.01206 -0.01224 -1.78471 D27 -1.76802 0.00083 -0.00018 -0.00189 -0.00207 -1.77009 D28 2.37543 -0.00001 -0.00026 -0.00700 -0.00726 2.36817 D29 0.33520 0.00036 -0.00025 -0.00111 -0.00136 0.33384 D30 2.24848 0.00014 0.00034 -0.01302 -0.01266 2.23582 D31 0.10875 -0.00070 0.00026 -0.01813 -0.01785 0.09090 D32 -1.93148 -0.00033 0.00027 -0.01224 -0.01195 -1.94343 D33 0.38650 0.00090 -0.00028 0.00167 0.00138 0.38788 D34 -1.75324 0.00006 -0.00036 -0.00344 -0.00381 -1.75705 D35 2.48972 0.00043 -0.00036 0.00246 0.00209 2.49181 D36 -1.26882 0.00024 0.00036 -0.00576 -0.00542 -1.27424 D37 0.83576 0.00027 0.00031 -0.00466 -0.00437 0.83139 D38 2.89436 0.00027 0.00035 -0.00533 -0.00500 2.88936 D39 1.03695 0.00024 -0.00017 -0.00139 -0.00155 1.03540 D40 3.14154 0.00027 -0.00022 -0.00030 -0.00051 3.14103 D41 -1.08305 0.00026 -0.00018 -0.00096 -0.00113 -1.08419 D42 2.90106 -0.00057 -0.00008 -0.00325 -0.00333 2.89774 D43 -1.27753 -0.00055 -0.00013 -0.00215 -0.00228 -1.27982 D44 0.78106 -0.00055 -0.00009 -0.00282 -0.00291 0.77815 D45 -1.08228 0.00022 -0.00049 0.00328 0.00279 -1.07949 D46 3.11840 0.00023 -0.00049 0.00419 0.00370 3.12210 D47 1.06689 -0.00025 -0.00059 0.00081 0.00022 1.06711 D48 2.92313 0.00052 0.00006 -0.00672 -0.00665 2.91648 D49 0.84062 0.00053 0.00006 -0.00581 -0.00574 0.83488 D50 -1.21090 0.00005 -0.00005 -0.00918 -0.00922 -1.22011 D51 0.89151 0.00088 0.00034 -0.01045 -0.01009 0.88142 D52 -1.19100 0.00090 0.00034 -0.00954 -0.00918 -1.20018 D53 3.04067 0.00042 0.00023 -0.01291 -0.01266 3.02801 D54 3.10568 0.00076 -0.00013 -0.00038 -0.00048 3.10520 D55 -1.54543 0.00119 0.00014 0.00293 0.00303 -1.54240 D56 -1.01203 0.00039 -0.00016 0.00385 0.00374 -1.00829 D57 0.62005 0.00082 0.00011 0.00717 0.00724 0.62730 D58 1.01544 0.00112 -0.00027 0.01022 0.00998 1.02542 D59 2.64752 0.00155 0.00000 0.01353 0.01349 2.66101 D60 -1.91021 -0.00043 -0.00017 0.01051 0.01035 -1.89986 D61 2.20798 -0.00045 -0.00001 0.00784 0.00784 2.21582 D62 0.19235 0.00004 -0.00004 0.01064 0.01060 0.20295 D63 2.30784 0.00076 -0.00001 0.01511 0.01511 2.32295 D64 0.14284 0.00074 0.00015 0.01244 0.01260 0.15544 D65 -1.87279 0.00124 0.00012 0.01523 0.01536 -1.85743 D66 0.99191 -0.00022 0.00006 -0.02398 -0.02393 0.96799 D67 3.08247 -0.00013 0.00009 -0.02352 -0.02343 3.05904 D68 -1.09915 -0.00003 0.00009 -0.02206 -0.02198 -1.12113 D69 3.10048 -0.00048 0.00001 -0.02604 -0.02602 3.07446 D70 -1.09215 -0.00038 0.00004 -0.02557 -0.02552 -1.11767 D71 1.00941 -0.00028 0.00004 -0.02412 -0.02407 0.98534 D72 -1.12139 0.00065 0.00027 0.01273 0.01303 -1.10835 D73 3.07467 0.00008 0.00022 0.00908 0.00933 3.08400 D74 1.02148 0.00022 0.00026 0.00873 0.00901 1.03049 D75 3.08848 0.00041 0.00038 0.01122 0.01161 3.10009 D76 1.00136 -0.00016 0.00032 0.00758 0.00791 1.00926 D77 -1.05184 -0.00001 0.00036 0.00722 0.00759 -1.04425 D78 -0.87914 -0.00035 0.00032 0.00030 0.00065 -0.87849 D79 1.24998 0.00028 0.00037 0.00514 0.00554 1.25551 D80 -3.01080 -0.00010 0.00042 -0.00073 -0.00029 -3.01109 D81 1.18013 -0.00018 0.00031 0.00451 0.00484 1.18497 D82 -2.97394 0.00045 0.00036 0.00935 0.00972 -2.96421 D83 -0.95153 0.00007 0.00041 0.00348 0.00389 -0.94763 D84 -3.02841 -0.00031 0.00020 -0.00001 0.00021 -3.02820 D85 -0.89930 0.00032 0.00026 0.00483 0.00510 -0.89420 D86 1.12311 -0.00006 0.00030 -0.00104 -0.00073 1.12238 D87 -0.94331 0.00059 0.00010 -0.00575 -0.00564 -0.94895 D88 1.20360 0.00040 -0.00000 -0.00302 -0.00302 1.20058 D89 -3.05662 0.00023 0.00014 -0.00570 -0.00555 -3.06217 D90 1.11266 0.00047 0.00010 -0.00361 -0.00349 1.10917 D91 -3.02361 0.00027 0.00000 -0.00088 -0.00087 -3.02448 D92 -1.00064 0.00010 0.00014 -0.00355 -0.00340 -1.00405 D93 -3.13425 0.00068 0.00033 -0.00363 -0.00329 -3.13755 D94 -0.98734 0.00048 0.00023 -0.00090 -0.00067 -0.98801 D95 1.03563 0.00031 0.00037 -0.00357 -0.00320 1.03243 D96 -0.87314 -0.00029 -0.00025 -0.00684 -0.00704 -0.88018 D97 1.24923 -0.00047 -0.00024 -0.00695 -0.00717 1.24206 D98 -2.98780 -0.00052 -0.00033 -0.00717 -0.00748 -2.99528 D99 1.17690 0.00010 -0.00025 -0.00430 -0.00451 1.17239 D100 -2.98391 -0.00008 -0.00024 -0.00440 -0.00464 -2.98855 D101 -0.93776 -0.00013 -0.00033 -0.00462 -0.00495 -0.94271 D102 -3.01320 -0.00010 -0.00026 -0.00585 -0.00607 -3.01927 D103 -0.89082 -0.00028 -0.00025 -0.00595 -0.00620 -0.89702 D104 1.15533 -0.00033 -0.00034 -0.00617 -0.00651 1.14882 Item Value Threshold Converged? Maximum Force 0.004166 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.079611 0.001800 NO RMS Displacement 0.017374 0.001200 NO Predicted change in Energy=-3.332449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.042462 -1.778417 -0.380006 2 16 0 -2.805265 -1.420937 0.549737 3 16 0 -2.718105 1.529862 -0.813597 4 16 0 -1.237271 1.258839 0.489374 5 7 0 1.703288 1.539954 -0.483799 6 7 0 1.530600 -0.247691 1.762725 7 7 0 1.890964 -1.209333 -1.008392 8 6 0 1.161193 2.673904 -1.276942 9 6 0 2.036879 2.010223 0.890344 10 6 0 2.488491 0.865201 1.813135 11 6 0 0.631557 -0.279013 2.913918 12 6 0 2.106971 -1.562736 1.488538 13 6 0 2.791948 -1.628376 0.120893 14 6 0 1.537441 -2.408094 -1.802268 15 6 0 2.573154 -0.256559 -1.925965 16 6 0 2.916245 1.028431 -1.194755 17 1 0 1.932742 3.460537 -1.386435 18 1 0 0.874330 2.302204 -2.273724 19 1 0 0.277605 3.091035 -0.780720 20 1 0 1.118266 2.469594 1.295688 21 1 0 2.818962 2.795764 0.841977 22 1 0 3.493055 0.508357 1.536341 23 1 0 2.586958 1.262516 2.841342 24 1 0 1.146115 -0.615187 3.840783 25 1 0 0.222598 0.730617 3.082839 26 1 0 -0.212119 -0.957955 2.695385 27 1 0 1.269160 -2.284164 1.504163 28 1 0 2.840206 -1.883095 2.265535 29 1 0 3.703387 -1.012416 0.104680 30 1 0 3.126734 -2.666005 -0.047107 31 1 0 1.091510 -3.166920 -1.143269 32 1 0 0.811217 -2.132432 -2.581587 33 1 0 2.446464 -2.828865 -2.272934 34 1 0 1.867522 -0.050673 -2.750576 35 1 0 3.488070 -0.716209 -2.353885 36 1 0 3.730543 0.870460 -0.475339 37 1 0 3.282322 1.780446 -1.913559 38 16 0 -3.905755 -0.299731 -0.729779 39 28 0 0.321598 -0.050189 -0.318343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.024769 0.000000 3 S 3.733696 3.251691 0.000000 4 S 3.165232 3.105391 1.990993 0.000000 5 N 4.308306 5.492006 4.433687 3.110141 0.000000 6 N 3.681721 4.652695 5.277179 3.398848 2.876173 7 N 3.053476 4.952486 5.365133 4.256880 2.805174 8 C 5.048144 5.986424 4.070930 3.297713 1.486198 9 C 5.044792 5.944345 5.073858 3.383107 1.490203 10 C 4.926075 5.903089 5.869424 3.973487 2.519473 11 C 3.987542 4.324938 5.327911 3.425773 4.000216 12 C 3.668366 5.003151 6.176192 4.488159 3.698616 13 C 3.869899 5.617449 6.419379 4.970553 3.404284 14 C 3.012511 5.036418 5.881721 5.137806 4.165687 15 C 4.216482 6.034259 5.694391 4.759164 2.462513 16 C 4.920729 6.463617 5.669446 4.487881 1.496122 17 H 6.108304 7.072925 5.068138 4.291284 2.134488 18 H 4.889962 5.947532 3.953995 3.630727 2.114717 19 H 5.061098 5.624242 3.378257 2.695353 2.127578 20 H 5.051960 5.575552 4.477714 2.768506 2.091186 21 H 6.109580 7.035475 5.916294 4.351953 2.139969 22 H 5.428870 6.660660 6.718942 4.902585 2.889364 23 H 5.726871 6.444257 6.447770 4.489599 3.451726 24 H 4.894694 5.205153 6.418464 4.519341 4.863855 25 H 4.459476 4.495970 4.946589 3.022631 3.945679 26 H 3.289477 3.397435 4.978167 3.291139 4.473874 27 H 3.024809 4.272824 5.984737 4.457001 4.331782 28 H 4.699464 5.918522 7.212777 5.445394 4.535271 29 H 4.831642 6.536629 6.967207 5.451302 3.295649 30 H 4.275609 6.090569 7.235672 5.893789 4.461725 31 H 2.657885 4.593429 6.056535 5.260807 4.792060 32 H 2.899726 4.836358 5.384635 5.012766 4.322375 33 H 4.105998 6.126205 6.913822 6.157075 4.779110 34 H 4.131913 5.882570 5.222830 4.674595 2.774049 35 H 5.054721 6.966616 6.777458 5.857797 3.431172 36 H 5.459598 7.001291 6.491093 5.075498 2.134961 37 H 5.806983 7.305848 6.105558 5.145181 2.143689 38 S 3.241496 2.026164 2.182877 3.322090 5.908156 39 Ni 2.202552 3.522753 3.461450 2.189986 2.113054 6 7 8 9 10 6 N 0.000000 7 N 2.955285 0.000000 8 C 4.232229 3.960331 0.000000 9 C 2.472962 3.740592 2.429903 0.000000 10 C 1.469227 3.552709 3.818600 1.538366 0.000000 11 C 1.460994 4.223282 5.153983 3.363091 2.443185 12 C 1.461754 2.531049 5.146989 3.623366 2.479072 13 C 2.488554 1.504212 4.808630 3.794942 3.028810 14 C 4.168520 1.480623 5.122913 5.198184 4.968912 15 C 3.833202 1.488322 3.316999 3.654790 3.904662 16 C 3.506450 2.468506 2.407186 2.466747 3.042535 17 H 4.881586 4.685334 1.107280 2.701477 4.157147 18 H 4.819292 3.868527 1.101829 3.383505 4.623084 19 H 4.380206 4.598688 1.095885 2.656249 4.070680 20 H 2.787792 4.409122 2.581087 1.104164 2.172406 21 H 3.430784 4.508420 2.693114 1.109535 2.186191 22 H 2.115204 3.463064 4.247556 2.189374 1.101408 23 H 2.135423 4.627624 4.580948 2.160566 1.106691 24 H 2.145042 4.941893 6.083540 4.048620 2.846907 25 H 2.100156 4.825456 4.864671 3.120263 2.600872 26 H 2.100333 4.266628 5.554797 4.138387 3.375731 27 H 2.069403 2.802647 5.685828 4.405442 3.391273 28 H 2.154630 3.474710 6.011195 4.206471 2.807401 29 H 2.838120 2.136020 4.686213 3.539896 2.814291 30 H 3.416340 2.138478 5.821553 4.892209 4.041939 31 H 4.142403 2.118836 5.842770 5.641996 5.191328 32 H 4.789865 2.119648 4.992539 5.542395 5.577870 33 H 4.877275 2.128504 5.737978 5.795762 5.508525 34 H 4.530146 2.092426 3.177077 4.187156 4.695944 35 H 4.582323 2.145757 4.250533 4.479331 4.567721 36 H 3.331507 2.827319 3.239836 2.456145 2.603811 37 H 4.549389 3.419647 2.388041 3.076654 3.918685 38 S 5.980739 5.874261 5.900496 6.578418 6.979245 39 Ni 2.414858 2.069466 3.007410 2.940818 3.174360 11 12 13 14 15 11 C 0.000000 12 C 2.420021 0.000000 13 C 3.780087 1.530998 0.000000 14 C 5.253191 3.445054 2.424932 0.000000 15 C 5.214861 3.685411 2.473738 2.391047 0.000000 16 C 4.879591 3.816953 2.967322 3.752316 1.517754 17 H 5.845541 5.790432 5.376552 5.896610 3.810253 18 H 5.799418 5.532791 4.986071 4.780051 3.090988 19 H 5.013268 5.491238 5.422884 5.733338 4.217526 20 H 3.226514 4.156250 4.579816 5.793521 4.464042 21 H 4.304874 4.463350 4.482600 5.976158 4.127784 22 H 3.271978 2.492576 2.657191 4.845246 3.663178 23 H 2.491018 3.168993 3.974937 6.011487 5.003499 24 H 1.112142 2.711854 4.192004 5.933942 5.951507 25 H 1.102331 3.369292 4.575973 5.953536 5.620299 26 H 1.104766 2.683361 4.012717 5.039122 5.441194 27 H 2.532701 1.105727 2.159254 3.319611 4.192537 28 H 2.805639 1.115341 2.160254 4.303468 4.503955 29 H 4.226800 2.183222 1.100177 3.205571 2.443822 30 H 4.548770 2.148331 1.103168 2.381797 3.105155 31 H 5.001233 3.245147 2.618533 1.099523 3.358286 32 H 5.802414 4.309228 3.388328 1.100332 2.655779 33 H 6.057975 3.983342 2.700175 1.106750 2.598691 34 H 5.802262 4.507078 3.404269 2.562357 1.104667 35 H 6.008374 4.169923 2.727850 2.640399 1.109713 36 H 4.734138 3.523242 2.735074 4.161652 2.171183 37 H 5.879836 4.912492 3.999941 4.538817 2.156957 38 S 5.819292 6.532150 6.881000 5.934965 6.588550 39 Ni 3.255142 2.956378 2.964157 3.039740 2.774264 16 17 18 19 20 16 C 0.000000 17 H 2.630430 0.000000 18 H 2.637440 1.802569 0.000000 19 H 3.374639 1.800806 1.790921 0.000000 20 H 3.392933 2.973066 3.581652 2.324730 0.000000 21 H 2.698372 2.488599 3.705777 3.029658 1.790142 22 H 2.839379 4.437630 4.959052 4.730551 3.089335 23 H 4.056268 4.809719 5.493446 4.668611 2.450131 24 H 5.584934 6.674887 6.780282 5.987376 3.999269 25 H 5.063817 5.509217 5.620268 4.527879 2.649561 26 H 5.372670 6.386294 6.041610 5.358867 3.934103 27 H 4.579338 6.465098 5.955089 5.924241 4.760719 28 H 4.522872 6.535654 6.479681 6.370915 4.780333 29 H 2.544245 5.036459 4.964582 5.418324 4.497305 30 H 3.874308 6.383881 5.891880 6.465233 5.675511 31 H 4.575290 6.685058 5.588955 6.321067 6.141623 32 H 4.042957 5.828165 4.445757 5.550898 6.025461 33 H 4.032604 6.372313 5.366513 6.478879 6.524787 34 H 2.164455 3.767457 2.598047 4.034663 4.825494 35 H 2.171251 4.560725 3.993604 5.222743 5.393024 36 H 1.097996 3.281873 3.666338 4.116673 3.538045 37 H 1.102823 2.218544 2.490055 3.468328 3.931582 38 S 6.965623 6.975590 5.657123 5.385201 6.083787 39 Ni 2.943418 4.007718 3.108501 3.175377 3.096625 21 22 23 24 25 21 H 0.000000 22 H 2.483702 0.000000 23 H 2.530245 1.758635 0.000000 24 H 4.840025 3.475763 2.569178 0.000000 25 H 4.003424 3.624492 2.435453 1.799597 0.000000 26 H 5.168460 4.149912 3.575839 1.809482 1.786162 27 H 5.352200 3.570002 4.012927 2.874094 3.560395 28 H 4.890674 2.583984 3.207890 2.637981 3.788317 29 H 3.978448 2.099200 3.729753 4.544876 4.901376 30 H 5.542212 3.566240 4.905892 4.821244 5.455970 31 H 6.517583 5.143480 6.142752 5.599562 5.814275 32 H 6.327633 5.578830 6.639811 6.607648 6.374107 33 H 6.440332 5.171361 6.550951 6.630898 6.804395 34 H 4.681226 4.618715 5.788921 6.654706 6.111049 35 H 4.795330 4.078412 5.631851 6.623358 6.504966 36 H 2.504615 2.057759 3.530137 5.245504 4.998586 37 H 2.972970 3.682992 4.833309 6.588998 5.952147 38 S 7.567980 7.780147 7.572902 6.819892 5.713228 39 Ni 3.960129 3.716175 4.103494 4.277543 3.491060 26 27 28 29 30 26 H 0.000000 27 H 2.317764 0.000000 28 H 3.218283 1.791293 0.000000 29 H 4.695307 3.082427 2.484443 0.000000 30 H 4.646143 2.450066 2.458325 1.757818 0.000000 31 H 4.616736 2.796375 4.040555 3.608485 2.365295 32 H 5.502095 4.114132 5.260566 4.103061 3.474177 33 H 5.937387 3.993646 4.652657 3.245364 2.333152 34 H 5.899709 4.842450 5.428190 3.528149 3.966651 35 H 6.264581 4.718748 4.808367 2.485688 3.041956 36 H 5.379700 4.464133 3.985868 1.970376 3.613108 37 H 6.399401 5.679322 5.575107 3.471407 4.824809 38 S 5.080153 5.975634 7.548969 7.687866 7.451254 39 Ni 3.192405 3.034805 4.047141 3.541373 3.845107 31 32 33 34 35 31 H 0.000000 32 H 1.793736 0.000000 33 H 1.796197 1.803973 0.000000 34 H 3.591187 2.340525 2.877788 0.000000 35 H 3.635255 3.036952 2.356865 1.796240 0.000000 36 H 4.869400 4.687867 4.308736 3.081564 2.470880 37 H 5.465294 4.675814 4.698250 2.460743 2.543522 38 S 5.776193 5.388673 7.009174 6.121795 7.581545 39 Ni 3.314706 3.114118 4.007058 2.881950 3.822768 36 37 38 39 36 H 0.000000 37 H 1.759959 0.000000 38 S 7.729626 7.576076 0.000000 39 Ni 3.534564 3.829077 4.254652 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.160485 -1.677478 -0.366366 2 16 0 -2.853591 -1.332745 0.689210 3 16 0 -2.746026 1.701058 -0.476106 4 16 0 -1.202357 1.297127 0.714683 5 7 0 1.684863 1.557243 -0.411939 6 7 0 1.582154 -0.374973 1.716056 7 7 0 1.749235 -1.153739 -1.129874 8 6 0 1.136344 2.758709 -1.093401 9 6 0 2.112932 1.921648 0.968160 10 6 0 2.578288 0.702897 1.783426 11 6 0 0.750576 -0.458823 2.914368 12 6 0 2.097113 -1.684529 1.320321 13 6 0 2.699334 -1.676109 -0.087235 14 6 0 1.310273 -2.283960 -1.979673 15 6 0 2.408970 -0.160689 -2.020774 16 6 0 2.836807 1.060143 -1.226983 17 1 0 1.926328 3.527780 -1.195980 18 1 0 0.780020 2.465217 -2.093863 19 1 0 0.297447 3.166701 -0.518285 20 1 0 1.235260 2.379060 1.457695 21 1 0 2.916921 2.685108 0.925754 22 1 0 3.552596 0.336320 1.423639 23 1 0 2.749315 1.025355 2.828192 24 1 0 1.306210 -0.873152 3.784117 25 1 0 0.386289 0.548462 3.174765 26 1 0 -0.126699 -1.095773 2.701788 27 1 0 1.237786 -2.380147 1.337752 28 1 0 2.862808 -2.079252 2.028764 29 1 0 3.628537 -1.087806 -0.116731 30 1 0 2.988724 -2.709177 -0.344146 31 1 0 0.877860 -3.072808 -1.347464 32 1 0 0.549933 -1.933855 -2.693843 33 1 0 2.175900 -2.698096 -2.531105 34 1 0 1.664210 0.122345 -2.785962 35 1 0 3.281638 -0.616713 -2.532590 36 1 0 3.685525 0.828911 -0.569865 37 1 0 3.185861 1.848688 -1.914426 38 16 0 -3.987784 -0.093924 -0.444047 39 28 0 0.262280 0.001170 -0.270898 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4101331 0.2179644 0.1992223 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3066.1692314347 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54493 LenP2D= 113116. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 4.87D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999966 -0.008152 -0.001060 0.000893 Ang= -0.95 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+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 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. Inv3: Mode=1 IEnd= 20546067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1384. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2367 2159. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1384. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 2121 1829. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 4 DX= 6.87D-02 DF= -3.06D-06 DXR= 5.42D-02 DFR= 2.94D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=5.50D-05 Max=5.32D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.63D-05 Max=6.32D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.42D-05 Max=1.05D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.23D-05 Max=1.19D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.76D-05 Max=1.23D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.34D-05 Max=2.46D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.05D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.94D-06 Max=2.41D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.47D-06 Max=2.60D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.99D-06 Max=1.54D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.23D-06 Max=1.02D-04 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.33D-07 Max=2.43D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.71D-07 Max=1.24D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.71D-07 Max=9.75D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.73D-08 Max=4.70D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.27D-08 Max=3.80D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.62D-08 Max=2.19D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.92D-08 Max=7.19D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=8.80D-09 Max=4.17D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=4.45D-09 Max=1.69D-07 NDo= 1 Linear equations converged to 4.135D-08 4.135D-07 after 19 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -1.83D-05 DF= 0.00D+00 DXR= 1.83D-05 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.71D-07 Max=1.67D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=6.44D-07 Max=6.65D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.60D-07 Max=7.24D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.76D-07 Max=3.15D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.73D-07 Max=1.59D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.05D-07 Max=5.84D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.57D-08 Max=7.74D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.55D-08 Max=5.07D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.35D-08 Max=2.01D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.06D-08 Max=7.51D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.82D-09 Max=2.80D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.92D-09 Max=1.45D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.87D-09 Max=2.03D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.98D-10 Max=6.97D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.88D-10 Max=4.22D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.21D-10 Max=1.94D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.92D-10 Max=9.55D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=9.56D-11 Max=5.53D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=4.65D-11 Max=3.08D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.17D-11 Max=1.02D-09 NDo= 1 Linear equations converged to 2.553D-10 2.553D-09 after 19 iterations. Error on total polarization charges = 0.02167 SCF Done: E(RMN15L) = -4018.69359168 a.u. after 11 cycles Convg = 0.3682D-09 68 Fock formations. S**2 = 0.0000 -V/T = 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54493 LenP2D= 113116. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000171363 -0.000529572 0.000394275 2 16 -0.003194774 0.001817408 -0.001893899 3 16 0.001527242 0.001973918 -0.001144653 4 16 0.000275608 0.000023630 0.001306470 5 7 -0.000779759 -0.000717329 -0.000088785 6 7 -0.000488409 0.000607029 -0.000759148 7 7 0.000396864 0.000245510 0.000585391 8 6 0.000293717 -0.000402949 0.000337287 9 6 -0.000132229 0.000184825 -0.000143552 10 6 0.000564146 -0.000810313 -0.000684724 11 6 0.000134214 0.000085058 -0.000124737 12 6 0.000077138 -0.000631636 0.000244428 13 6 0.001396503 -0.001058019 0.000811911 14 6 -0.000024675 -0.001324568 -0.001062062 15 6 0.001036158 0.000303202 -0.000222723 16 6 -0.000316000 0.000944016 0.000224244 17 1 0.000050954 0.000003465 -0.000072436 18 1 0.000013709 -0.000012615 -0.000031104 19 1 -0.000138217 -0.000233149 0.000086402 20 1 -0.000186986 0.000076417 -0.000012851 21 1 -0.000120588 0.000091540 0.000076045 22 1 0.000307704 0.000132492 0.000196473 23 1 -0.000328360 0.000381630 -0.000092903 24 1 -0.000091678 0.000060272 0.000031237 25 1 0.000024568 0.000047459 -0.000018342 26 1 0.000115985 0.000017295 0.000015596 27 1 0.000088205 -0.000172111 -0.000111151 28 1 -0.000079333 0.000360839 -0.000487357 29 1 -0.000768731 -0.000715053 0.000250682 30 1 0.000044604 -0.000112602 -0.000619815 31 1 0.000174081 -0.000034954 -0.000129859 32 1 0.000153419 0.000082961 0.000400543 33 1 0.000059283 0.000194285 0.000359468 34 1 -0.000090330 -0.000021966 0.000087663 35 1 -0.000168785 -0.000073382 -0.000109964 36 1 -0.000323887 0.000585245 0.000279105 37 1 0.000079606 0.000149383 -0.000212496 38 16 0.000399081 -0.003332471 0.002602215 39 28 -0.000151410 0.001814807 -0.000266875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003332471 RMS 0.000751614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003216547 RMS 0.000752780 Search for a local minimum. Step number 12 out of a maximum of 228 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= -2.49D-04 DEPred=-3.33D-04 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.4071D+00 4.1691D-01 Trust test= 7.47D-01 RLast= 1.39D-01 DXMaxT set to 8.37D-01 ITU= 1 1 1 1 0 -1 1 0 1 0 -1 0 Eigenvalues --- 0.00477 0.00535 0.00642 0.00650 0.00712 Eigenvalues --- 0.00765 0.00909 0.01413 0.01661 0.01815 Eigenvalues --- 0.02437 0.02587 0.02872 0.03075 0.03506 Eigenvalues --- 0.03621 0.04063 0.04382 0.04512 0.04858 Eigenvalues --- 0.04933 0.05107 0.05380 0.05458 0.05554 Eigenvalues --- 0.05660 0.05914 0.06047 0.06119 0.06264 Eigenvalues --- 0.06769 0.07158 0.07359 0.07466 0.07482 Eigenvalues --- 0.07545 0.07733 0.08083 0.08360 0.08501 Eigenvalues --- 0.08895 0.09123 0.09226 0.09401 0.09504 Eigenvalues --- 0.09547 0.10566 0.11072 0.11537 0.12992 Eigenvalues --- 0.13308 0.14480 0.14713 0.14969 0.15487 Eigenvalues --- 0.15960 0.15991 0.15997 0.16000 0.16001 Eigenvalues --- 0.16008 0.16029 0.16082 0.16224 0.16630 Eigenvalues --- 0.17640 0.18001 0.18662 0.19102 0.20109 Eigenvalues --- 0.22789 0.24410 0.26719 0.27739 0.28854 Eigenvalues --- 0.28930 0.29687 0.30502 0.30655 0.32413 Eigenvalues --- 0.32595 0.32634 0.32695 0.32755 0.32870 Eigenvalues --- 0.32881 0.32937 0.33004 0.33022 0.33103 Eigenvalues --- 0.33218 0.33239 0.33296 0.33300 0.33394 Eigenvalues --- 0.33450 0.33513 0.33545 0.33563 0.33718 Eigenvalues --- 0.33762 0.33780 0.33967 0.34505 0.34639 Eigenvalues --- 0.35116 0.35664 0.36459 0.36757 0.82147 Eigenvalues --- 1.16359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 RFO step: Lambda=-2.89717145D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.16242 -0.16242 Iteration 1 RMS(Cart)= 0.01406540 RMS(Int)= 0.00005769 Iteration 2 RMS(Cart)= 0.00008231 RMS(Int)= 0.00001520 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82626 0.00145 0.00181 0.00455 0.00635 3.83261 R2 4.16222 0.00103 -0.00041 0.00206 0.00164 4.16386 R3 3.82890 -0.00322 -0.00325 -0.00854 -0.01180 3.81710 R4 3.76243 0.00037 -0.00075 -0.00121 -0.00195 3.76048 R5 4.12504 0.00219 0.00501 0.01108 0.01610 4.14114 R6 4.13847 0.00004 0.00534 -0.00456 0.00078 4.13925 R7 2.80851 -0.00075 0.00035 -0.00110 -0.00075 2.80775 R8 2.81608 0.00027 0.00076 0.00047 0.00123 2.81730 R9 2.82726 -0.00009 0.00045 -0.00126 -0.00081 2.82645 R10 2.77644 -0.00049 -0.00004 -0.00074 -0.00079 2.77565 R11 2.76088 -0.00020 -0.00031 -0.00117 -0.00147 2.75941 R12 2.76232 0.00255 -0.00035 0.00095 0.00060 2.76292 R13 4.56342 -0.00023 0.00342 0.00243 0.00585 4.56927 R14 2.84255 -0.00087 0.00015 -0.00021 -0.00006 2.84249 R15 2.79797 0.00102 -0.00007 0.00175 0.00168 2.79965 R16 2.81252 0.00040 -0.00031 0.00045 0.00014 2.81266 R17 2.09246 0.00005 -0.00010 0.00019 0.00008 2.09254 R18 2.08215 0.00002 -0.00001 -0.00003 -0.00003 2.08212 R19 2.07092 0.00007 -0.00003 -0.00024 -0.00027 2.07065 R20 2.90709 0.00034 0.00025 0.00043 0.00068 2.90777 R21 2.08657 0.00018 -0.00005 -0.00002 -0.00007 2.08650 R22 2.09672 -0.00003 -0.00003 0.00007 0.00005 2.09676 R23 2.08136 0.00019 0.00002 -0.00006 -0.00004 2.08132 R24 2.09134 0.00002 0.00006 0.00036 0.00041 2.09175 R25 2.10164 -0.00003 0.00003 0.00007 0.00010 2.10175 R26 2.08310 0.00003 0.00001 -0.00008 -0.00007 2.08303 R27 2.08771 -0.00010 -0.00003 -0.00012 -0.00015 2.08756 R28 2.89317 -0.00007 0.00057 -0.00133 -0.00075 2.89241 R29 2.08952 0.00005 0.00002 -0.00013 -0.00012 2.08940 R30 2.10769 -0.00050 -0.00001 -0.00049 -0.00050 2.10719 R31 2.07903 -0.00104 0.00008 -0.00103 -0.00095 2.07808 R32 2.08469 0.00021 0.00004 0.00024 0.00028 2.08496 R33 2.07780 -0.00013 -0.00017 0.00014 -0.00003 2.07777 R34 2.07933 -0.00036 -0.00005 -0.00026 -0.00031 2.07901 R35 2.09146 -0.00018 0.00004 -0.00021 -0.00017 2.09129 R36 2.86814 0.00073 -0.00026 0.00008 -0.00018 2.86796 R37 2.08752 -0.00001 -0.00001 0.00010 0.00008 2.08760 R38 2.09705 -0.00007 0.00003 -0.00011 -0.00008 2.09697 R39 2.07491 -0.00014 -0.00006 -0.00017 -0.00024 2.07468 R40 2.08403 0.00027 -0.00013 0.00042 0.00029 2.08432 A1 1.96903 0.00020 -0.00080 0.00053 -0.00037 1.96867 A2 1.85521 0.00004 -0.00002 0.00199 0.00191 1.85711 A3 1.83946 -0.00022 -0.00112 -0.00431 -0.00550 1.83396 A4 1.94918 -0.00098 0.00125 -0.00277 -0.00154 1.94764 A5 1.91026 0.00038 0.00011 -0.00169 -0.00160 1.90867 A6 1.87862 0.00036 0.00062 -0.00423 -0.00361 1.87500 A7 1.94400 -0.00131 0.00082 -0.00131 -0.00050 1.94350 A8 1.97187 0.00066 0.00081 -0.00118 -0.00037 1.97149 A9 2.01618 -0.00036 -0.00086 0.00474 0.00388 2.02006 A10 1.86923 -0.00130 -0.00106 -0.00769 -0.00876 1.86048 A11 1.95104 -0.00056 0.00119 -0.00236 -0.00117 1.94987 A12 1.95272 -0.00100 0.00062 0.00067 0.00128 1.95400 A13 1.68035 0.00269 -0.00105 0.00651 0.00547 1.68582 A14 1.89653 -0.00123 0.00075 0.00269 0.00343 1.89996 A15 1.94619 0.00124 -0.00020 0.00057 0.00037 1.94656 A16 1.87253 0.00027 -0.00092 0.00378 0.00286 1.87539 A17 1.91841 0.00010 -0.00016 -0.00014 -0.00029 1.91811 A18 1.89691 0.00000 -0.00016 -0.00041 -0.00057 1.89634 A19 1.92076 -0.00032 -0.00004 -0.00060 -0.00065 1.92011 A20 1.90881 -0.00002 0.00018 -0.00010 0.00007 1.90888 A21 1.91365 0.00019 0.00013 0.00082 0.00095 1.91460 A22 1.90512 0.00005 0.00005 0.00043 0.00048 1.90560 A23 1.96488 -0.00018 0.00140 0.00106 0.00245 1.96733 A24 1.85831 0.00040 0.00004 -0.00210 -0.00206 1.85624 A25 1.91879 -0.00032 -0.00067 0.00128 0.00062 1.91942 A26 1.91101 -0.00025 -0.00037 0.00006 -0.00030 1.91070 A27 1.92430 0.00041 -0.00008 -0.00006 -0.00015 1.92416 A28 1.88376 -0.00007 -0.00039 -0.00036 -0.00075 1.88300 A29 1.93030 -0.00241 0.00181 -0.00249 -0.00068 1.92962 A30 1.91836 0.00138 -0.00028 0.00135 0.00106 1.91942 A31 1.94102 0.00027 -0.00047 0.00148 0.00102 1.94204 A32 1.93709 0.00070 -0.00015 0.00253 0.00239 1.93947 A33 1.89253 0.00053 -0.00063 -0.00280 -0.00342 1.88911 A34 1.84279 -0.00037 -0.00041 0.00005 -0.00036 1.84243 A35 1.95892 0.00016 0.00011 0.00094 0.00104 1.95996 A36 1.90647 -0.00008 0.00004 -0.00057 -0.00053 1.90594 A37 1.90418 -0.00006 -0.00002 -0.00014 -0.00016 1.90402 A38 1.89736 -0.00004 0.00006 -0.00022 -0.00016 1.89720 A39 1.90966 -0.00004 -0.00010 -0.00026 -0.00035 1.90931 A40 1.88585 0.00006 -0.00009 0.00022 0.00013 1.88598 A41 1.96334 0.00082 -0.00094 0.00380 0.00284 1.96618 A42 1.86038 0.00033 0.00079 -0.00023 0.00057 1.86095 A43 1.96811 -0.00063 0.00013 -0.00079 -0.00066 1.96746 A44 1.90038 0.00032 -0.00010 -0.00195 -0.00204 1.89834 A45 1.89217 -0.00098 0.00016 -0.00114 -0.00098 1.89119 A46 1.87641 0.00019 -0.00000 0.00012 0.00011 1.87651 A47 1.97221 -0.00028 0.00127 -0.00265 -0.00137 1.97084 A48 1.90624 0.00077 -0.00026 0.00136 0.00111 1.90734 A49 1.90654 -0.00078 -0.00045 -0.00047 -0.00092 1.90562 A50 1.93886 -0.00109 -0.00023 0.00042 0.00018 1.93904 A51 1.88825 0.00152 -0.00038 0.00140 0.00102 1.88927 A52 1.84726 -0.00012 -0.00005 0.00009 0.00004 1.84730 A53 1.91159 0.00026 0.00023 -0.00003 0.00020 1.91180 A54 1.91188 -0.00022 0.00014 -0.00053 -0.00039 1.91148 A55 1.91742 -0.00049 -0.00016 -0.00028 -0.00044 1.91698 A56 1.90680 0.00007 -0.00012 -0.00064 -0.00076 1.90604 A57 1.90246 0.00000 -0.00029 -0.00012 -0.00042 1.90204 A58 1.91361 0.00037 0.00020 0.00160 0.00180 1.91541 A59 1.92686 -0.00003 -0.00005 -0.00088 -0.00095 1.92591 A60 1.86162 -0.00041 0.00013 -0.00146 -0.00133 1.86029 A61 1.92888 0.00031 0.00023 0.00145 0.00168 1.93056 A62 1.92435 -0.00024 0.00046 -0.00238 -0.00192 1.92243 A63 1.92846 0.00037 -0.00061 0.00313 0.00252 1.93099 A64 1.89230 -0.00003 -0.00013 -0.00004 -0.00016 1.89214 A65 1.91254 0.00067 -0.00047 -0.00247 -0.00296 1.90958 A66 1.91675 -0.00106 0.00021 -0.00115 -0.00093 1.91581 A67 1.92379 0.00023 0.00051 -0.00011 0.00039 1.92418 A68 1.94067 0.00061 0.00005 0.00265 0.00270 1.94337 A69 1.91596 -0.00053 -0.00040 0.00037 -0.00003 1.91593 A70 1.85353 0.00004 0.00014 0.00084 0.00097 1.85451 A71 1.76455 0.00013 0.00029 0.00061 0.00081 1.76536 A72 1.60931 -0.00011 0.00078 -0.00101 -0.00027 1.60904 A73 1.84420 0.00028 -0.00344 -0.00364 -0.00705 1.83715 A74 1.65832 -0.00085 0.00040 -0.00054 -0.00012 1.65820 D1 1.35556 -0.00031 -0.00127 -0.01033 -0.01168 1.34387 D2 -0.15832 0.00098 0.00390 0.01508 0.01898 -0.13934 D3 1.51431 0.00008 0.00432 0.01399 0.01831 1.53261 D4 -1.13527 0.00042 -0.00656 -0.00266 -0.00919 -1.14446 D5 1.34840 0.00083 -0.00581 0.00272 -0.00314 1.34526 D6 -0.07138 -0.00044 0.00722 0.00539 0.01259 -0.05879 D7 -1.14167 -0.00056 -0.00242 -0.01428 -0.01665 -1.15832 D8 -2.99067 -0.00077 0.00094 -0.01049 -0.00953 -3.00020 D9 1.09963 -0.00059 -0.00048 -0.00054 -0.00101 1.09863 D10 -3.09507 -0.00056 -0.00045 -0.00099 -0.00144 -3.09651 D11 -1.00970 -0.00069 -0.00051 -0.00108 -0.00158 -1.01128 D12 -1.01568 0.00055 -0.00191 0.00461 0.00270 -1.01299 D13 1.07280 0.00058 -0.00188 0.00415 0.00226 1.07506 D14 -3.12501 0.00045 -0.00194 0.00406 0.00212 -3.12290 D15 3.05310 -0.00039 -0.00125 0.00597 0.00472 3.05783 D16 0.95891 -0.00025 -0.00164 0.00665 0.00502 0.96393 D17 -1.07730 -0.00022 -0.00086 0.00759 0.00673 -1.07057 D18 -1.15482 -0.00051 0.00009 -0.00117 -0.00108 -1.15590 D19 3.03418 -0.00037 -0.00029 -0.00049 -0.00078 3.03340 D20 0.99796 -0.00034 0.00049 0.00044 0.00093 0.99890 D21 -1.80100 0.00035 -0.00051 -0.00645 -0.00696 -1.80796 D22 2.34562 -0.00016 -0.00040 -0.00739 -0.00778 2.33784 D23 0.30936 0.00027 -0.00098 -0.00766 -0.00864 0.30072 D24 2.38812 0.00043 -0.00151 -0.00091 -0.00243 2.38569 D25 0.25155 -0.00008 -0.00140 -0.00185 -0.00325 0.24830 D26 -1.78471 0.00036 -0.00199 -0.00212 -0.00411 -1.78882 D27 -1.77009 0.00062 -0.00034 -0.00362 -0.00396 -1.77405 D28 2.36817 0.00042 -0.00118 -0.00606 -0.00725 2.36093 D29 0.33384 -0.00014 -0.00022 -0.00784 -0.00807 0.32577 D30 2.23582 0.00115 -0.00206 -0.00356 -0.00562 2.23020 D31 0.09090 0.00095 -0.00290 -0.00600 -0.00890 0.08200 D32 -1.94343 0.00038 -0.00194 -0.00778 -0.00972 -1.95316 D33 0.38788 -0.00115 0.00022 -0.00903 -0.00880 0.37908 D34 -1.75705 -0.00135 -0.00062 -0.01147 -0.01208 -1.76912 D35 2.49181 -0.00191 0.00034 -0.01325 -0.01290 2.47891 D36 -1.27424 -0.00049 -0.00088 -0.00307 -0.00396 -1.27820 D37 0.83139 -0.00049 -0.00071 -0.00313 -0.00384 0.82755 D38 2.88936 -0.00050 -0.00081 -0.00327 -0.00409 2.88528 D39 1.03540 -0.00092 -0.00025 0.00039 0.00014 1.03553 D40 3.14103 -0.00092 -0.00008 0.00034 0.00025 3.14128 D41 -1.08419 -0.00093 -0.00018 0.00019 0.00001 -1.08418 D42 2.89774 0.00147 -0.00054 0.00732 0.00678 2.90452 D43 -1.27982 0.00147 -0.00037 0.00726 0.00690 -1.27292 D44 0.77815 0.00146 -0.00047 0.00712 0.00665 0.78481 D45 -1.07949 0.00128 0.00045 0.00359 0.00404 -1.07544 D46 3.12210 0.00022 0.00060 0.00395 0.00455 3.12665 D47 1.06711 0.00013 0.00004 0.00439 0.00442 1.07152 D48 2.91648 0.00122 -0.00108 0.00314 0.00206 2.91854 D49 0.83488 0.00015 -0.00093 0.00350 0.00257 0.83745 D50 -1.22011 0.00006 -0.00150 0.00394 0.00244 -1.21767 D51 0.88142 0.00118 -0.00164 -0.00012 -0.00175 0.87967 D52 -1.20018 0.00011 -0.00149 0.00024 -0.00124 -1.20142 D53 3.02801 0.00003 -0.00206 0.00068 -0.00137 3.02664 D54 3.10520 0.00166 -0.00008 0.01266 0.01259 3.11779 D55 -1.54240 0.00133 0.00049 0.01107 0.01153 -1.53086 D56 -1.00829 0.00093 0.00061 0.00626 0.00689 -1.00141 D57 0.62730 0.00061 0.00118 0.00467 0.00583 0.63312 D58 1.02542 0.00133 0.00162 0.00710 0.00875 1.03418 D59 2.66101 0.00100 0.00219 0.00551 0.00769 2.66870 D60 -1.89986 -0.00154 0.00168 0.00650 0.00818 -1.89168 D61 2.21582 -0.00050 0.00127 0.00682 0.00809 2.22391 D62 0.20295 -0.00034 0.00172 0.00621 0.00794 0.21089 D63 2.32295 -0.00185 0.00245 -0.00016 0.00228 2.32523 D64 0.15544 -0.00080 0.00205 0.00015 0.00220 0.15763 D65 -1.85743 -0.00065 0.00249 -0.00045 0.00204 -1.85539 D66 0.96799 -0.00059 -0.00389 0.00097 -0.00292 0.96507 D67 3.05904 -0.00047 -0.00381 -0.00015 -0.00396 3.05507 D68 -1.12113 -0.00045 -0.00357 0.00131 -0.00226 -1.12339 D69 3.07446 0.00036 -0.00423 0.00536 0.00113 3.07560 D70 -1.11767 0.00048 -0.00415 0.00423 0.00009 -1.11759 D71 0.98534 0.00050 -0.00391 0.00570 0.00179 0.98713 D72 -1.10835 -0.00087 0.00212 -0.01507 -0.01296 -1.12131 D73 3.08400 -0.00031 0.00152 -0.01084 -0.00933 3.07468 D74 1.03049 -0.00021 0.00146 -0.01072 -0.00926 1.02123 D75 3.10009 -0.00026 0.00189 -0.02103 -0.01915 3.08095 D76 1.00926 0.00030 0.00128 -0.01680 -0.01551 0.99375 D77 -1.04425 0.00040 0.00123 -0.01668 -0.01545 -1.05970 D78 -0.87849 -0.00097 0.00011 -0.00264 -0.00253 -0.88102 D79 1.25551 -0.00040 0.00090 -0.00091 -0.00000 1.25551 D80 -3.01109 -0.00014 -0.00005 -0.00108 -0.00113 -3.01222 D81 1.18497 -0.00074 0.00079 -0.00457 -0.00378 1.18119 D82 -2.96421 -0.00017 0.00158 -0.00284 -0.00126 -2.96547 D83 -0.94763 0.00009 0.00063 -0.00301 -0.00238 -0.95001 D84 -3.02820 -0.00074 0.00003 -0.00502 -0.00498 -3.03318 D85 -0.89420 -0.00016 0.00083 -0.00328 -0.00245 -0.89665 D86 1.12238 0.00009 -0.00012 -0.00345 -0.00357 1.11881 D87 -0.94895 -0.00099 -0.00092 0.00559 0.00468 -0.94428 D88 1.20058 -0.00102 -0.00049 0.00574 0.00525 1.20583 D89 -3.06217 -0.00088 -0.00090 0.00691 0.00600 -3.05617 D90 1.10917 0.00011 -0.00057 0.00634 0.00578 1.11495 D91 -3.02448 0.00008 -0.00014 0.00649 0.00635 -3.01813 D92 -1.00405 0.00023 -0.00055 0.00766 0.00710 -0.99694 D93 -3.13755 -0.00003 -0.00053 0.00479 0.00426 -3.13329 D94 -0.98801 -0.00006 -0.00011 0.00494 0.00483 -0.98317 D95 1.03243 0.00009 -0.00052 0.00610 0.00559 1.03801 D96 -0.88018 0.00097 -0.00114 0.00972 0.00858 -0.87160 D97 1.24206 0.00050 -0.00116 0.00834 0.00717 1.24924 D98 -2.99528 0.00059 -0.00121 0.01120 0.00999 -2.98529 D99 1.17239 0.00030 -0.00073 0.00593 0.00520 1.17759 D100 -2.98855 -0.00017 -0.00075 0.00455 0.00379 -2.98476 D101 -0.94271 -0.00008 -0.00080 0.00741 0.00661 -0.93610 D102 -3.01927 0.00035 -0.00099 0.00636 0.00538 -3.01389 D103 -0.89702 -0.00012 -0.00101 0.00498 0.00397 -0.89305 D104 1.14882 -0.00003 -0.00106 0.00784 0.00679 1.15561 Item Value Threshold Converged? Maximum Force 0.003217 0.000450 NO RMS Force 0.000753 0.000300 NO Maximum Displacement 0.067457 0.001800 NO RMS Displacement 0.014068 0.001200 NO Predicted change in Energy=-1.457108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.047955 -1.769308 -0.365973 2 16 0 -2.820461 -1.391830 0.544550 3 16 0 -2.699887 1.565559 -0.809425 4 16 0 -1.229089 1.270816 0.498179 5 7 0 1.695820 1.530395 -0.489323 6 7 0 1.534530 -0.254328 1.765197 7 7 0 1.901584 -1.209345 -1.006276 8 6 0 1.151100 2.661462 -1.284033 9 6 0 2.021624 2.004508 0.886073 10 6 0 2.482693 0.866415 1.813350 11 6 0 0.638604 -0.292340 2.917630 12 6 0 2.116325 -1.566842 1.488648 13 6 0 2.802396 -1.631476 0.121951 14 6 0 1.534238 -2.405741 -1.799098 15 6 0 2.585245 -0.258063 -1.924426 16 6 0 2.915742 1.032208 -1.196923 17 1 0 1.919042 3.452207 -1.389652 18 1 0 0.871174 2.288228 -2.282195 19 1 0 0.262955 3.072599 -0.791269 20 1 0 1.096457 2.454231 1.287209 21 1 0 2.794614 2.799161 0.839884 22 1 0 3.491594 0.517610 1.542238 23 1 0 2.574176 1.271195 2.839523 24 1 0 1.155931 -0.627318 3.843449 25 1 0 0.224945 0.714980 3.088644 26 1 0 -0.201908 -0.975202 2.699513 27 1 0 1.281810 -2.292024 1.502393 28 1 0 2.850301 -1.885054 2.265444 29 1 0 3.714595 -1.017498 0.107499 30 1 0 3.135221 -2.669446 -0.048779 31 1 0 1.086012 -3.161466 -1.138120 32 1 0 0.805247 -2.123999 -2.573412 33 1 0 2.437693 -2.833377 -2.274069 34 1 0 1.881900 -0.058504 -2.752596 35 1 0 3.503850 -0.715026 -2.347179 36 1 0 3.730195 0.886746 -0.475239 37 1 0 3.273311 1.786204 -1.918162 38 16 0 -3.896402 -0.269211 -0.744696 39 28 0 0.321897 -0.044178 -0.316113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.028131 0.000000 3 S 3.747915 3.254833 0.000000 4 S 3.165742 3.102306 1.989962 0.000000 5 N 4.293198 5.477689 4.407487 3.098004 0.000000 6 N 3.675089 4.663671 5.279295 3.401322 2.879950 7 N 3.069745 4.973537 5.377023 4.267985 2.795666 8 C 5.030945 5.962062 4.031917 3.282602 1.485799 9 C 5.023108 5.924316 5.035877 3.354981 1.490853 10 C 4.915482 5.901946 5.850375 3.958603 2.522368 11 C 3.975923 4.336532 5.337438 3.432998 4.005919 12 C 3.673320 5.029294 6.187808 4.497235 3.698928 13 C 3.883591 5.643806 6.431455 4.981738 3.405230 14 C 3.021029 5.048178 5.888844 5.141063 4.151480 15 C 4.232350 6.050035 5.701004 4.770286 2.459508 16 C 4.924416 6.466275 5.654194 4.484409 1.495693 17 H 6.092225 7.047603 5.023008 4.270023 2.133960 18 H 4.880427 5.929712 3.929858 3.629974 2.113940 19 H 5.034226 5.587754 3.324144 2.671197 2.126656 20 H 5.016951 5.539492 4.426945 2.726023 2.090161 21 H 6.090184 7.012895 5.867840 4.317729 2.141007 22 H 5.429436 6.669586 6.705442 4.893079 2.894439 23 H 5.713116 6.438999 6.420063 4.466174 3.452522 24 H 4.886767 5.222921 6.428474 4.525712 4.870330 25 H 4.441434 4.492834 4.947027 3.022198 3.953508 26 H 3.277743 3.416762 5.000801 3.308409 4.477506 27 H 3.031803 4.307719 6.006610 4.472906 4.330037 28 H 4.704695 5.946619 7.222613 5.451987 4.537274 29 H 4.844717 6.560342 6.975565 5.461595 3.305057 30 H 4.290667 6.120007 7.249988 5.905254 4.461459 31 H 2.662355 4.606899 6.065133 5.261397 4.775601 32 H 2.903955 4.837718 5.386136 5.009787 4.300133 33 H 4.113735 6.137658 6.920300 6.162390 4.772651 34 H 4.148117 5.895857 5.235099 4.691788 2.771576 35 H 5.074999 6.986921 6.786170 5.868589 3.429653 36 H 5.467841 7.010205 6.474444 5.068486 2.133815 37 H 5.807263 7.300610 6.079234 5.135750 2.143712 38 S 3.241508 2.019920 2.191396 3.321292 5.880199 39 Ni 2.203419 3.525807 3.459160 2.190397 2.096889 6 7 8 9 10 6 N 0.000000 7 N 2.954294 0.000000 8 C 4.236350 3.952660 0.000000 9 C 2.472339 3.731520 2.428737 0.000000 10 C 1.468808 3.549191 3.819570 1.538728 0.000000 11 C 1.460215 4.222920 5.161547 3.363848 2.441887 12 C 1.462073 2.529539 5.147619 3.623066 2.482015 13 C 2.490839 1.504179 4.809666 3.796559 3.033562 14 C 4.163265 1.481511 5.107704 5.186326 4.965517 15 C 3.836318 1.488398 3.315193 3.651821 3.904605 16 C 3.512418 2.467675 2.403335 2.466512 3.045778 17 H 4.882554 4.677322 1.107324 2.699126 4.154906 18 H 4.825559 3.862995 1.101812 3.382595 4.625152 19 H 4.384161 4.589812 1.095742 2.654658 4.071674 20 H 2.785081 4.396600 2.580159 1.104126 2.172472 21 H 3.430425 4.502658 2.689075 1.109559 2.186421 22 H 2.115585 3.464885 4.249920 2.191399 1.101385 23 H 2.135945 4.625541 4.578395 2.158478 1.106909 24 H 2.145132 4.941113 6.091566 4.052408 2.848305 25 H 2.099067 4.825196 4.875128 3.121260 2.597448 26 H 2.099481 4.267596 5.560989 4.136584 3.374007 27 H 2.070057 2.801738 5.684917 4.403108 3.393310 28 H 2.154244 3.472866 6.013059 4.209282 2.812491 29 H 2.843075 2.136424 4.694957 3.550330 2.824294 30 H 3.418408 2.137886 5.820753 4.894884 4.049152 31 H 4.133022 2.119746 5.825121 5.626723 5.185145 32 H 4.780277 2.120015 4.968174 5.521972 5.567772 33 H 4.876768 2.128895 5.729638 5.793508 5.513391 34 H 4.535358 2.091520 3.176313 4.185146 4.697264 35 H 4.582805 2.147004 4.250457 4.477362 4.566587 36 H 3.338046 2.831857 3.233497 2.453931 2.606590 37 H 4.555686 3.418550 2.381591 3.078654 3.923681 38 S 5.982876 5.879534 5.861485 6.546162 6.966068 39 Ni 2.417952 2.080709 2.990809 2.920862 3.167465 11 12 13 14 15 11 C 0.000000 12 C 2.418678 0.000000 13 C 3.780357 1.530599 0.000000 14 C 5.245583 3.442652 2.428609 0.000000 15 C 5.218821 3.685358 2.474081 2.394336 0.000000 16 C 4.885625 3.821835 2.974473 3.753753 1.517659 17 H 5.849259 5.789161 5.376717 5.884834 3.807350 18 H 5.809613 5.534548 4.987346 4.765122 3.090249 19 H 5.021938 5.491577 5.423196 5.713501 4.215494 20 H 3.226694 4.153280 4.578324 5.773757 4.459555 21 H 4.303811 4.465754 4.488433 5.970242 4.126968 22 H 3.269140 2.497835 2.666604 4.851984 3.666183 23 H 2.489414 3.176310 3.982811 6.009837 5.003395 24 H 1.112196 2.711116 4.191507 5.928259 5.953795 25 H 1.102294 3.368088 4.577159 5.945013 5.625718 26 H 1.104688 2.681499 4.012526 5.029726 5.446405 27 H 2.532853 1.105663 2.157342 3.313080 4.192735 28 H 2.802443 1.115075 2.158971 4.303910 4.502484 29 H 4.228996 2.182617 1.099674 3.211898 2.445586 30 H 4.547890 2.148852 1.103314 2.386693 3.104077 31 H 4.988102 3.241031 2.621951 1.099509 3.360912 32 H 5.790879 4.304611 3.390600 1.100167 2.659190 33 H 6.053703 3.983143 2.705271 1.106662 2.603126 34 H 5.809641 4.507571 3.403613 2.557254 1.104710 35 H 6.008869 4.167059 2.725531 2.652975 1.109671 36 H 4.739170 3.532920 2.749343 4.173165 2.172934 37 H 5.886163 4.918119 4.008037 4.539929 2.156966 38 S 5.829189 6.544047 6.890627 5.930293 6.588144 39 Ni 3.258677 2.965744 2.977296 3.040722 2.784809 16 17 18 19 20 16 C 0.000000 17 H 2.624300 0.000000 18 H 2.633564 1.802638 0.000000 19 H 3.371206 1.801329 1.791097 0.000000 20 H 3.391586 2.972909 3.580357 2.323183 0.000000 21 H 2.699144 2.482726 3.702439 3.024025 1.789641 22 H 2.845948 4.436300 4.962658 4.732582 3.090667 23 H 4.057916 4.803326 5.492410 4.665774 2.448041 24 H 5.590735 6.679088 6.790068 5.997284 4.004229 25 H 5.070218 5.515208 5.633706 4.540214 2.651358 26 H 5.378815 6.389182 6.051355 5.365291 3.929550 27 H 4.583292 6.462676 5.955707 5.922680 4.754745 28 H 4.527989 6.535543 6.481840 6.373082 4.781454 29 H 2.557534 5.044178 4.972274 5.426831 4.505470 30 H 3.881836 6.383703 5.890041 6.463148 5.673930 31 H 4.575837 6.670673 5.572633 6.297722 6.117057 32 H 4.038633 5.808261 4.422319 5.520394 5.995781 33 H 4.041228 6.368654 5.355828 6.465968 6.514631 34 H 2.163008 3.766176 2.598075 4.033806 4.821907 35 H 2.172968 4.560077 3.994339 5.222103 5.389667 36 H 1.097872 3.270783 3.661045 4.110911 3.535507 37 H 1.102974 2.211093 2.480889 3.462217 3.931839 38 S 6.950073 6.934285 5.624428 5.335740 6.039405 39 Ni 2.943207 3.990998 3.099566 3.153340 3.068002 21 22 23 24 25 21 H 0.000000 22 H 2.486877 0.000000 23 H 2.526228 1.758549 0.000000 24 H 4.842257 3.473005 2.573643 0.000000 25 H 4.000492 3.619576 2.426999 1.799508 0.000000 26 H 5.165577 4.148462 3.573870 1.809237 1.786152 27 H 5.352351 3.574742 4.019285 2.875349 3.560229 28 H 4.896651 2.589803 3.219894 2.634936 3.785542 29 H 3.993700 2.112998 3.742008 4.544923 4.905748 30 H 5.550802 3.579897 4.917897 4.820510 5.455957 31 H 6.508526 5.148471 6.138792 5.589529 5.799466 32 H 6.312344 5.579707 6.629956 6.598420 6.360459 33 H 6.445897 5.186909 6.558580 6.628246 6.800426 34 H 4.680301 4.622621 5.789572 6.660210 6.120774 35 H 4.796864 4.080086 5.631274 6.621503 6.507251 36 H 2.502438 2.064801 3.531547 5.250742 5.001755 37 H 2.976920 3.692065 4.836279 6.595799 5.958874 38 S 7.529642 7.773779 7.555650 6.834134 5.713898 39 Ni 3.941477 3.716995 4.094021 4.282245 3.489713 26 27 28 29 30 26 H 0.000000 27 H 2.317010 0.000000 28 H 3.214378 1.791098 0.000000 29 H 4.696735 3.080355 2.481206 0.000000 30 H 4.643275 2.446163 2.460097 1.757563 0.000000 31 H 4.600643 2.786858 4.040569 3.613533 2.372342 32 H 5.489794 4.107010 5.258694 4.108033 3.478514 33 H 5.929319 3.986326 4.655829 3.255728 2.337805 34 H 5.908306 4.842897 5.427229 3.529673 3.962128 35 H 6.266533 4.716311 4.803372 2.482206 3.039455 36 H 5.385846 4.473275 3.996051 1.991474 3.630752 37 H 6.405110 5.683152 5.582082 3.486944 4.833889 38 S 5.100028 5.996255 7.562400 7.695027 7.462516 39 Ni 3.199246 3.046507 4.055377 3.554883 3.857238 31 32 33 34 35 31 H 0.000000 32 H 1.793106 0.000000 33 H 1.795846 1.804910 0.000000 34 H 3.587248 2.336142 2.870160 0.000000 35 H 3.645934 3.052678 2.372646 1.796137 0.000000 36 H 4.880486 4.692786 4.329627 3.081567 2.474079 37 H 5.465546 4.670159 4.708021 2.456676 2.548207 38 S 5.774459 5.374937 7.002477 6.120852 7.584882 39 Ni 3.313163 3.107198 4.011211 2.893141 3.834069 36 37 38 39 36 H 0.000000 37 H 1.760624 0.000000 38 S 7.718409 7.550268 0.000000 39 Ni 3.536727 3.824619 4.245983 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.149777 -1.685580 -0.367413 2 16 0 -2.856649 -1.345411 0.673830 3 16 0 -2.745258 1.704591 -0.457106 4 16 0 -1.208024 1.281897 0.733773 5 7 0 1.659569 1.560604 -0.405024 6 7 0 1.587921 -0.388985 1.713484 7 7 0 1.769791 -1.134639 -1.139370 8 6 0 1.096346 2.759740 -1.077671 9 6 0 2.076268 1.921077 0.980279 10 6 0 2.563580 0.706336 1.789361 11 6 0 0.760160 -0.498429 2.911424 12 6 0 2.121297 -1.687224 1.303919 13 6 0 2.724678 -1.659580 -0.102460 14 6 0 1.328523 -2.259176 -1.997026 15 6 0 2.421039 -0.128773 -2.022228 16 6 0 2.823943 1.095079 -1.220265 17 1 0 1.875341 3.541398 -1.169016 18 1 0 0.749850 2.469904 -2.082621 19 1 0 0.248483 3.148670 -0.502768 20 1 0 1.187022 2.356237 1.469127 21 1 0 2.863864 2.701960 0.948080 22 1 0 3.546378 0.360160 1.432544 23 1 0 2.724391 1.029076 2.835892 24 1 0 1.322572 -0.913555 3.776493 25 1 0 0.381188 0.500479 3.182746 26 1 0 -0.107605 -1.146228 2.693074 27 1 0 1.272052 -2.395176 1.312780 28 1 0 2.891625 -2.078315 2.008925 29 1 0 3.648775 -1.063916 -0.125108 30 1 0 3.022266 -2.687514 -0.370967 31 1 0 0.901863 -3.054816 -1.369460 32 1 0 0.562452 -1.904727 -2.702623 33 1 0 2.192313 -2.666217 -2.556387 34 1 0 1.675469 0.147409 -2.789192 35 1 0 3.302302 -0.569360 -2.532746 36 1 0 3.675465 0.878892 -0.561862 37 1 0 3.156566 1.895373 -1.902499 38 16 0 -3.979112 -0.106435 -0.459790 39 28 0 0.261162 0.004004 -0.269383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4099613 0.2181790 0.1994177 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3066.6039665743 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54503 LenP2D= 113145. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 4.92D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999986 -0.004454 0.000219 -0.002926 Ang= -0.61 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+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 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. Inv3: Mode=1 IEnd= 20671875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 886. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1426 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 886. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 952 803. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 3 and 4. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 7.21D-03 DF= -2.24D-08 DXR= 2.35D-02 DFR= 5.52D-04 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 5 DX= 2.12D-01 DF= -8.00D-07 DXR= 7.80D-02 DFR= 6.12D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=3.53D-05 Max=5.38D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.91D-05 Max=2.43D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.76D-05 Max=1.11D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.91D-05 Max=3.57D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.03D-05 Max=2.06D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.27D-05 Max=1.46D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.41D-06 Max=1.31D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.62D-06 Max=1.93D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.32D-06 Max=1.56D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.40D-06 Max=6.81D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.33D-07 Max=6.89D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.47D-07 Max=1.78D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.02D-07 Max=1.26D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.47D-07 Max=1.03D-05 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.62D-08 Max=4.30D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.21D-08 Max=1.36D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.59D-08 Max=7.27D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=8.05D-09 Max=4.90D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=4.21D-09 Max=1.93D-07 NDo= 1 Linear equations converged to 4.135D-08 4.135D-07 after 18 iterations. Restarting incremental Fock formation. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -2.88D-06 DF= 0.00D+00 DXR= 2.88D-06 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.64D-07 Max=2.12D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.41D-07 Max=2.34D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.16D-07 Max=1.92D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.13D-07 Max=1.24D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.95D-08 Max=7.81D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.88D-08 Max=3.31D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.80D-08 Max=1.51D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.28D-08 Max=7.04D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.92D-09 Max=7.61D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.09D-09 Max=2.97D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.18D-09 Max=1.25D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.20D-09 Max=7.71D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.69D-10 Max=3.04D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.34D-10 Max=3.53D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.29D-10 Max=1.39D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.32D-10 Max=1.04D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=7.37D-11 Max=4.83D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.87D-11 Max=1.12D-09 NDo= 1 Linear equations converged to 1.976D-10 1.976D-09 after 17 iterations. Error on total polarization charges = 0.02168 SCF Done: E(RMN15L) = -4018.69374011 a.u. after 9 cycles Convg = 0.9779D-10 57 Fock formations. S**2 = 0.0000 -V/T = 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54503 LenP2D= 113145. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000069024 -0.000481296 0.000394854 2 16 -0.001969312 0.001319584 -0.001222850 3 16 0.000974590 0.001088068 -0.000830943 4 16 -0.000314447 -0.000621235 0.001164181 5 7 -0.000213201 0.000747315 0.000522134 6 7 -0.000532826 0.000155010 -0.000979948 7 7 -0.000965434 0.000430562 0.000501209 8 6 -0.000102185 0.000240584 0.000080142 9 6 0.000195008 0.000552061 0.000123187 10 6 0.000640431 -0.000575690 -0.000919778 11 6 -0.000274080 0.000131597 0.000042293 12 6 0.000246334 -0.000524027 0.000353388 13 6 0.000677123 -0.000860280 0.000229928 14 6 0.000732448 -0.000820533 -0.000517132 15 6 0.000455737 -0.000222139 -0.000306256 16 6 -0.000012070 0.000005115 0.000197402 17 1 -0.000037783 -0.000026617 -0.000052708 18 1 -0.000025637 0.000026296 -0.000056848 19 1 -0.000016904 0.000001409 -0.000089226 20 1 0.000199199 0.000139526 0.000159112 21 1 -0.000037970 -0.000007471 -0.000103735 22 1 0.000442032 0.000123710 -0.000063134 23 1 -0.000339667 0.000104700 -0.000165232 24 1 -0.000058918 0.000058910 0.000001206 25 1 -0.000042510 0.000062663 0.000041191 26 1 0.000024014 -0.000001739 0.000060438 27 1 -0.000129297 -0.000064248 0.000060913 28 1 -0.000054325 0.000239386 -0.000304055 29 1 -0.000454662 -0.000043703 0.000074583 30 1 0.000064756 -0.000096299 -0.000480432 31 1 0.000187807 -0.000013390 0.000029008 32 1 0.000214943 0.000105359 0.000312009 33 1 0.000095831 0.000101311 0.000165691 34 1 -0.000044481 0.000013855 0.000043513 35 1 -0.000198342 -0.000121440 -0.000053866 36 1 -0.000136334 0.000183614 0.000366250 37 1 0.000061434 0.000009810 0.000032590 38 16 0.000188119 -0.002088168 0.001539277 39 28 0.000629603 0.000727831 -0.000348356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002088168 RMS 0.000513229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002090982 RMS 0.000424383 Search for a local minimum. Step number 13 out of a maximum of 228 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 DE= -1.48D-04 DEPred=-1.46D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.94D-02 DXNew= 1.4071D+00 2.3824D-01 Trust test= 1.02D+00 RLast= 7.94D-02 DXMaxT set to 8.37D-01 ITU= 1 1 1 1 1 0 -1 1 0 1 0 -1 0 Eigenvalues --- 0.00478 0.00573 0.00640 0.00647 0.00684 Eigenvalues --- 0.00719 0.00834 0.01596 0.01814 0.01853 Eigenvalues --- 0.02428 0.02551 0.02900 0.03244 0.03639 Eigenvalues --- 0.03646 0.03957 0.04409 0.04498 0.04813 Eigenvalues --- 0.04979 0.05128 0.05398 0.05510 0.05548 Eigenvalues --- 0.05655 0.06050 0.06073 0.06214 0.06431 Eigenvalues --- 0.06815 0.07238 0.07346 0.07420 0.07472 Eigenvalues --- 0.07528 0.07726 0.08127 0.08388 0.08596 Eigenvalues --- 0.08928 0.09126 0.09207 0.09279 0.09421 Eigenvalues --- 0.09556 0.10200 0.10993 0.11302 0.12974 Eigenvalues --- 0.13272 0.14479 0.14739 0.15075 0.15447 Eigenvalues --- 0.15943 0.15987 0.15998 0.16001 0.16002 Eigenvalues --- 0.16018 0.16028 0.16085 0.16228 0.16714 Eigenvalues --- 0.17356 0.17898 0.18273 0.19243 0.21328 Eigenvalues --- 0.22190 0.23936 0.26721 0.27228 0.28606 Eigenvalues --- 0.28933 0.29683 0.30516 0.30626 0.32296 Eigenvalues --- 0.32451 0.32608 0.32650 0.32702 0.32787 Eigenvalues --- 0.32876 0.32917 0.32976 0.33014 0.33119 Eigenvalues --- 0.33196 0.33235 0.33286 0.33307 0.33438 Eigenvalues --- 0.33472 0.33524 0.33561 0.33584 0.33729 Eigenvalues --- 0.33758 0.33832 0.33945 0.34573 0.34660 Eigenvalues --- 0.35356 0.35571 0.36470 0.37089 0.73186 Eigenvalues --- 1.17445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 RFO step: Lambda=-3.12312678D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.31480 0.14180 -0.45660 Iteration 1 RMS(Cart)= 0.01426662 RMS(Int)= 0.00016624 Iteration 2 RMS(Cart)= 0.00016976 RMS(Int)= 0.00006250 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83261 0.00085 0.00709 0.00322 0.01030 3.84291 R2 4.16386 0.00089 -0.00063 0.00477 0.00410 4.16796 R3 3.81710 -0.00209 -0.01286 -0.00590 -0.01877 3.79832 R4 3.76048 0.00037 -0.00271 0.00053 -0.00215 3.75833 R5 4.14114 0.00121 0.01915 0.00603 0.02522 4.16635 R6 4.13925 0.00012 0.01525 -0.01423 0.00102 4.14027 R7 2.80775 0.00031 0.00073 -0.00006 0.00068 2.80843 R8 2.81730 -0.00060 0.00252 -0.00161 0.00092 2.81823 R9 2.82645 0.00010 0.00101 0.00007 0.00106 2.82751 R10 2.77565 0.00095 -0.00037 0.00152 0.00113 2.77677 R11 2.75941 0.00032 -0.00133 0.00046 -0.00087 2.75854 R12 2.76292 0.00112 -0.00080 0.00127 0.00048 2.76340 R13 4.56927 -0.00032 0.01145 -0.00111 0.01034 4.57960 R14 2.84249 -0.00057 0.00040 0.00015 0.00053 2.84302 R15 2.79965 0.00020 0.00032 0.00178 0.00211 2.80175 R16 2.81266 0.00035 -0.00083 0.00179 0.00097 2.81364 R17 2.09254 -0.00004 -0.00027 -0.00010 -0.00036 2.09218 R18 2.08212 0.00004 -0.00003 0.00002 -0.00001 2.08212 R19 2.07065 -0.00002 -0.00016 -0.00003 -0.00019 2.07046 R20 2.90777 0.00030 0.00091 -0.00070 0.00022 2.90800 R21 2.08650 -0.00005 -0.00016 0.00000 -0.00016 2.08633 R22 2.09676 -0.00003 -0.00006 -0.00018 -0.00024 2.09653 R23 2.08132 0.00038 0.00003 0.00065 0.00068 2.08200 R24 2.09175 -0.00014 0.00028 -0.00015 0.00014 2.09189 R25 2.10175 -0.00004 0.00011 -0.00020 -0.00008 2.10166 R26 2.08303 0.00007 0.00000 0.00011 0.00011 2.08315 R27 2.08756 -0.00002 -0.00013 -0.00004 -0.00017 2.08739 R28 2.89241 0.00002 0.00137 -0.00080 0.00058 2.89299 R29 2.08940 0.00014 0.00001 0.00005 0.00006 2.08946 R30 2.10719 -0.00032 -0.00019 -0.00104 -0.00123 2.10595 R31 2.07808 -0.00040 -0.00008 -0.00109 -0.00117 2.07691 R32 2.08496 0.00019 0.00019 0.00026 0.00045 2.08541 R33 2.07777 -0.00006 -0.00048 0.00016 -0.00032 2.07745 R34 2.07901 -0.00033 -0.00025 -0.00070 -0.00095 2.07806 R35 2.09129 -0.00003 0.00006 -0.00032 -0.00026 2.09103 R36 2.86796 0.00090 -0.00079 0.00200 0.00122 2.86918 R37 2.08760 -0.00000 -0.00001 0.00010 0.00008 2.08768 R38 2.09697 -0.00010 0.00006 -0.00033 -0.00028 2.09670 R39 2.07468 0.00012 -0.00026 0.00027 0.00001 2.07469 R40 2.08432 0.00001 -0.00028 0.00020 -0.00008 2.08424 A1 1.96867 0.00044 -0.00238 0.00156 -0.00123 1.96743 A2 1.85711 -0.00018 0.00055 0.00154 0.00184 1.85895 A3 1.83396 0.00001 -0.00489 -0.00518 -0.01035 1.82361 A4 1.94764 -0.00080 0.00303 -0.00888 -0.00596 1.94169 A5 1.90867 0.00042 -0.00020 -0.00071 -0.00094 1.90773 A6 1.87500 0.00042 0.00062 -0.00056 0.00006 1.87506 A7 1.94350 -0.00091 0.00215 -0.00846 -0.00630 1.93720 A8 1.97149 0.00024 0.00216 -0.00189 0.00028 1.97177 A9 2.02006 -0.00059 -0.00119 0.00041 -0.00081 2.01925 A10 1.86048 0.00026 -0.00572 -0.00068 -0.00641 1.85406 A11 1.94987 0.00013 0.00298 -0.00046 0.00251 1.95238 A12 1.95400 -0.00073 0.00214 -0.00193 0.00020 1.95421 A13 1.68582 0.00071 -0.00122 0.00542 0.00418 1.69000 A14 1.89996 -0.00079 0.00320 -0.00452 -0.00131 1.89865 A15 1.94656 0.00004 -0.00043 0.00065 0.00022 1.94677 A16 1.87539 0.00015 -0.00169 -0.00059 -0.00229 1.87310 A17 1.91811 0.00003 -0.00054 -0.00010 -0.00064 1.91748 A18 1.89634 0.00004 -0.00062 -0.00009 -0.00071 1.89563 A19 1.92011 0.00008 -0.00032 0.00005 -0.00027 1.91984 A20 1.90888 -0.00006 0.00052 -0.00032 0.00020 1.90909 A21 1.91460 -0.00002 0.00066 0.00053 0.00118 1.91579 A22 1.90560 -0.00008 0.00030 -0.00008 0.00022 1.90582 A23 1.96733 -0.00062 0.00469 -0.00571 -0.00100 1.96633 A24 1.85624 0.00028 -0.00053 0.00270 0.00215 1.85839 A25 1.91942 0.00018 -0.00168 -0.00002 -0.00170 1.91772 A26 1.91070 0.00009 -0.00113 0.00206 0.00093 1.91163 A27 1.92416 0.00023 -0.00026 0.00075 0.00047 1.92462 A28 1.88300 -0.00014 -0.00133 0.00055 -0.00078 1.88222 A29 1.92962 0.00090 0.00488 -0.00020 0.00467 1.93429 A30 1.91942 -0.00016 -0.00044 0.00366 0.00317 1.92260 A31 1.94204 -0.00024 -0.00100 -0.00152 -0.00248 1.93955 A32 1.93947 -0.00005 0.00034 0.00183 0.00214 1.94161 A33 1.88911 -0.00072 -0.00285 -0.00465 -0.00750 1.88161 A34 1.84243 0.00021 -0.00127 0.00077 -0.00049 1.84194 A35 1.95996 0.00006 0.00063 0.00041 0.00104 1.96100 A36 1.90594 0.00003 -0.00005 -0.00007 -0.00012 1.90582 A37 1.90402 0.00004 -0.00012 0.00036 0.00025 1.90427 A38 1.89720 -0.00006 0.00011 -0.00059 -0.00048 1.89672 A39 1.90931 -0.00005 -0.00038 -0.00025 -0.00063 1.90868 A40 1.88598 -0.00003 -0.00022 0.00013 -0.00009 1.88589 A41 1.96618 -0.00014 -0.00176 -0.00138 -0.00313 1.96305 A42 1.86095 0.00006 0.00241 -0.00010 0.00229 1.86324 A43 1.96746 0.00001 0.00015 -0.00031 -0.00017 1.96728 A44 1.89834 0.00060 -0.00091 0.00274 0.00184 1.90018 A45 1.89119 -0.00051 0.00014 -0.00228 -0.00216 1.88903 A46 1.87651 0.00003 0.00003 0.00171 0.00173 1.87825 A47 1.97084 0.00059 0.00315 -0.00442 -0.00128 1.96956 A48 1.90734 -0.00012 -0.00037 -0.00132 -0.00170 1.90565 A49 1.90562 -0.00053 -0.00155 0.00098 -0.00057 1.90506 A50 1.93904 -0.00077 -0.00060 -0.00123 -0.00183 1.93721 A51 1.88927 0.00071 -0.00074 0.00520 0.00445 1.89372 A52 1.84730 0.00009 -0.00012 0.00128 0.00115 1.84845 A53 1.91180 0.00004 0.00072 -0.00044 0.00028 1.91208 A54 1.91148 -0.00022 0.00027 -0.00143 -0.00117 1.91032 A55 1.91698 -0.00027 -0.00059 -0.00099 -0.00159 1.91539 A56 1.90604 0.00019 -0.00058 0.00037 -0.00021 1.90583 A57 1.90204 0.00003 -0.00096 0.00046 -0.00050 1.90154 A58 1.91541 0.00024 0.00114 0.00205 0.00319 1.91860 A59 1.92591 0.00032 -0.00045 0.00393 0.00350 1.92941 A60 1.86029 -0.00003 -0.00005 -0.00095 -0.00101 1.85927 A61 1.93056 -0.00028 0.00119 -0.00179 -0.00060 1.92996 A62 1.92243 0.00007 0.00068 -0.00200 -0.00131 1.92112 A63 1.93099 -0.00011 -0.00093 0.00134 0.00039 1.93138 A64 1.89214 0.00001 -0.00040 -0.00072 -0.00113 1.89101 A65 1.90958 0.00140 -0.00226 0.00524 0.00297 1.91255 A66 1.91581 -0.00069 0.00030 -0.00358 -0.00329 1.91252 A67 1.92418 -0.00043 0.00154 -0.00242 -0.00086 1.92332 A68 1.94337 -0.00030 0.00099 0.00118 0.00218 1.94555 A69 1.91593 -0.00022 -0.00113 -0.00013 -0.00126 1.91467 A70 1.85451 0.00019 0.00069 -0.00056 0.00012 1.85463 A71 1.76536 -0.00028 0.00107 -0.00298 -0.00228 1.76308 A72 1.60904 -0.00064 0.00210 -0.00680 -0.00489 1.60414 A73 1.83715 0.00006 -0.01189 0.00024 -0.01153 1.82562 A74 1.65820 -0.00013 0.00108 -0.00109 0.00006 1.65827 D1 1.34387 0.00012 -0.00724 -0.00960 -0.01722 1.32666 D2 -0.13934 0.00075 0.01694 0.01779 0.03468 -0.10466 D3 1.53261 0.00045 0.01791 0.01478 0.03269 1.56531 D4 -1.14446 0.00017 -0.02132 0.00372 -0.01748 -1.16194 D5 1.34526 0.00097 -0.01734 0.01895 0.00139 1.34666 D6 -0.05879 -0.00016 0.02426 -0.00362 0.02054 -0.03825 D7 -1.15832 -0.00057 -0.01204 -0.02185 -0.03371 -1.19203 D8 -3.00020 -0.00056 -0.00037 -0.02133 -0.02162 -3.02182 D9 1.09863 -0.00028 -0.00165 -0.00190 -0.00356 1.09507 D10 -3.09651 -0.00031 -0.00171 -0.00241 -0.00412 -3.10063 D11 -1.01128 -0.00033 -0.00192 -0.00253 -0.00445 -1.01573 D12 -1.01299 0.00032 -0.00451 0.00905 0.00454 -1.00844 D13 1.07506 0.00029 -0.00457 0.00855 0.00398 1.07904 D14 -3.12290 0.00027 -0.00478 0.00843 0.00365 -3.11924 D15 3.05783 -0.00013 -0.00204 0.01121 0.00919 3.06701 D16 0.96393 -0.00006 -0.00302 0.01024 0.00722 0.97115 D17 -1.07057 -0.00014 -0.00028 0.00811 0.00782 -1.06274 D18 -1.15590 0.00011 -0.00008 0.00488 0.00483 -1.15107 D19 3.03340 0.00017 -0.00107 0.00391 0.00286 3.03626 D20 0.99890 0.00010 0.00167 0.00177 0.00347 1.00236 D21 -1.80796 -0.00012 -0.00362 -0.00636 -0.00996 -1.81792 D22 2.33784 -0.00021 -0.00357 -0.00892 -0.01248 2.32537 D23 0.30072 0.00023 -0.00548 -0.00469 -0.01017 0.29055 D24 2.38569 -0.00037 -0.00502 -0.00019 -0.00519 2.38049 D25 0.24830 -0.00046 -0.00497 -0.00275 -0.00771 0.24060 D26 -1.78882 -0.00002 -0.00688 0.00148 -0.00540 -1.79422 D27 -1.77405 0.00067 -0.00219 0.01385 0.01167 -1.76238 D28 2.36093 0.00023 -0.00559 0.00916 0.00356 2.36449 D29 0.32577 0.00022 -0.00316 0.00686 0.00370 0.32948 D30 2.23020 0.00082 -0.00755 0.01602 0.00849 2.23870 D31 0.08200 0.00038 -0.01095 0.01133 0.00038 0.08238 D32 -1.95316 0.00037 -0.00852 0.00902 0.00052 -1.95263 D33 0.37908 0.00009 -0.00214 0.00975 0.00762 0.38670 D34 -1.76912 -0.00035 -0.00554 0.00505 -0.00050 -1.76962 D35 2.47891 -0.00037 -0.00311 0.00275 -0.00035 2.47856 D36 -1.27820 0.00018 -0.00372 0.00244 -0.00129 -1.27949 D37 0.82755 0.00017 -0.00321 0.00190 -0.00131 0.82624 D38 2.88528 0.00018 -0.00357 0.00223 -0.00135 2.88393 D39 1.03553 -0.00032 -0.00067 0.00083 0.00017 1.03570 D40 3.14128 -0.00034 -0.00015 0.00030 0.00015 3.14143 D41 -1.08418 -0.00032 -0.00051 0.00062 0.00011 -1.08407 D42 2.90452 0.00020 0.00062 0.00607 0.00669 2.91121 D43 -1.27292 0.00019 0.00113 0.00554 0.00668 -1.26624 D44 0.78481 0.00020 0.00077 0.00587 0.00664 0.79145 D45 -1.07544 0.00065 0.00255 -0.00218 0.00038 -1.07506 D46 3.12665 -0.00004 0.00312 -0.00468 -0.00155 3.12510 D47 1.07152 -0.00012 0.00149 -0.00652 -0.00502 1.06651 D48 2.91854 0.00074 -0.00239 0.00064 -0.00173 2.91681 D49 0.83745 0.00005 -0.00181 -0.00186 -0.00366 0.83379 D50 -1.21767 -0.00003 -0.00344 -0.00370 -0.00713 -1.22480 D51 0.87967 0.00117 -0.00516 0.00023 -0.00492 0.87475 D52 -1.20142 0.00048 -0.00458 -0.00227 -0.00685 -1.20827 D53 3.02664 0.00040 -0.00621 -0.00411 -0.01032 3.01632 D54 3.11779 0.00052 0.00375 0.00176 0.00560 3.12339 D55 -1.53086 -0.00017 0.00501 -0.00559 -0.00067 -1.53154 D56 -1.00141 0.00054 0.00387 -0.00228 0.00169 -0.99972 D57 0.63312 -0.00016 0.00514 -0.00964 -0.00458 0.62854 D58 1.03418 0.00080 0.00731 -0.00068 0.00672 1.04090 D59 2.66870 0.00010 0.00858 -0.00804 0.00045 2.66915 D60 -1.89168 -0.00109 0.00730 -0.01411 -0.00680 -1.89848 D61 2.22391 -0.00042 0.00613 -0.00839 -0.00226 2.22165 D62 0.21089 -0.00017 0.00734 -0.00973 -0.00239 0.20850 D63 2.32523 -0.00081 0.00762 -0.01091 -0.00328 2.32195 D64 0.15763 -0.00013 0.00644 -0.00519 0.00126 0.15890 D65 -1.85539 0.00011 0.00766 -0.00653 0.00113 -1.85425 D66 0.96507 0.00005 -0.01184 0.00665 -0.00519 0.95988 D67 3.05507 0.00016 -0.01195 0.00596 -0.00599 3.04909 D68 -1.12339 0.00015 -0.01075 0.00697 -0.00378 -1.12717 D69 3.07560 -0.00027 -0.01152 0.00450 -0.00701 3.06858 D70 -1.11759 -0.00015 -0.01163 0.00381 -0.00781 -1.12540 D71 0.98713 -0.00016 -0.01043 0.00482 -0.00561 0.98153 D72 -1.12131 -0.00009 0.00187 -0.00198 -0.00009 -1.12140 D73 3.07468 -0.00034 0.00132 -0.00118 0.00015 3.07483 D74 1.02123 -0.00019 0.00120 0.00119 0.00240 1.02363 D75 3.08095 0.00075 -0.00073 0.00354 0.00282 3.08377 D76 0.99375 0.00050 -0.00127 0.00434 0.00307 0.99682 D77 -1.05970 0.00065 -0.00140 0.00671 0.00532 -1.05438 D78 -0.88102 -0.00012 -0.00050 0.00021 -0.00029 -0.88130 D79 1.25551 0.00027 0.00253 0.00600 0.00855 1.26405 D80 -3.01222 0.00008 -0.00049 0.00522 0.00475 -3.00747 D81 1.18119 -0.00010 0.00102 0.00138 0.00240 1.18359 D82 -2.96547 0.00029 0.00404 0.00717 0.01123 -2.95424 D83 -0.95001 0.00010 0.00103 0.00639 0.00743 -0.94258 D84 -3.03318 -0.00008 -0.00147 0.00376 0.00229 -3.03089 D85 -0.89665 0.00031 0.00156 0.00956 0.01112 -0.88553 D86 1.11881 0.00012 -0.00146 0.00878 0.00732 1.12613 D87 -0.94428 -0.00014 -0.00110 0.00244 0.00134 -0.94293 D88 1.20583 -0.00045 0.00027 -0.00349 -0.00320 1.20263 D89 -3.05617 -0.00035 -0.00064 0.00043 -0.00021 -3.05637 D90 1.11495 0.00024 0.00022 0.00326 0.00349 1.11844 D91 -3.01813 -0.00007 0.00160 -0.00266 -0.00106 -3.01918 D92 -0.99694 0.00004 0.00068 0.00125 0.00194 -0.99500 D93 -3.13329 0.00033 -0.00016 0.00552 0.00536 -3.12792 D94 -0.98317 0.00002 0.00122 -0.00040 0.00082 -0.98236 D95 1.03801 0.00012 0.00030 0.00351 0.00381 1.04182 D96 -0.87160 -0.00009 -0.00051 -0.00542 -0.00591 -0.87751 D97 1.24924 -0.00022 -0.00101 -0.00561 -0.00661 1.24263 D98 -2.98529 -0.00031 -0.00027 -0.00567 -0.00593 -2.99122 D99 1.17759 0.00011 -0.00042 -0.00542 -0.00583 1.17175 D100 -2.98476 -0.00001 -0.00092 -0.00561 -0.00653 -2.99129 D101 -0.93610 -0.00010 -0.00018 -0.00567 -0.00585 -0.94195 D102 -3.01389 0.00011 -0.00108 -0.00676 -0.00783 -3.02172 D103 -0.89305 -0.00001 -0.00158 -0.00695 -0.00853 -0.90158 D104 1.15561 -0.00010 -0.00084 -0.00701 -0.00785 1.14776 Item Value Threshold Converged? Maximum Force 0.002091 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.092556 0.001800 NO RMS Displacement 0.014277 0.001200 NO Predicted change in Energy=-1.522360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.048487 -1.775089 -0.341743 2 16 0 -2.841120 -1.365876 0.526858 3 16 0 -2.672802 1.587608 -0.830813 4 16 0 -1.227687 1.266443 0.497310 5 7 0 1.681766 1.534104 -0.487493 6 7 0 1.539344 -0.261302 1.766314 7 7 0 1.897702 -1.217774 -1.000359 8 6 0 1.143697 2.671841 -1.277872 9 6 0 2.018368 2.004262 0.887188 10 6 0 2.485566 0.862170 1.806642 11 6 0 0.644633 -0.294338 2.919261 12 6 0 2.124297 -1.573414 1.493191 13 6 0 2.805587 -1.636849 0.123708 14 6 0 1.538628 -2.416125 -1.796096 15 6 0 2.572259 -0.260733 -1.920092 16 6 0 2.900562 1.032774 -1.196000 17 1 0 1.917623 3.456601 -1.382422 18 1 0 0.859624 2.303073 -2.276518 19 1 0 0.259286 3.087326 -0.782274 20 1 0 1.098321 2.455724 1.297798 21 1 0 2.792445 2.797350 0.835624 22 1 0 3.495810 0.517662 1.533579 23 1 0 2.578163 1.269261 2.831879 24 1 0 1.162074 -0.623683 3.846982 25 1 0 0.229932 0.713466 3.085210 26 1 0 -0.195275 -0.979214 2.705630 27 1 0 1.293863 -2.303153 1.513668 28 1 0 2.865027 -1.883662 2.265850 29 1 0 3.712508 -1.016284 0.105971 30 1 0 3.144222 -2.672470 -0.051337 31 1 0 1.104062 -3.179830 -1.135446 32 1 0 0.800658 -2.138985 -2.562813 33 1 0 2.444777 -2.830655 -2.277196 34 1 0 1.863471 -0.064413 -2.744448 35 1 0 3.490119 -0.713108 -2.348967 36 1 0 3.715001 0.893127 -0.473141 37 1 0 3.256131 1.784545 -1.920481 38 16 0 -3.876341 -0.259279 -0.793674 39 28 0 0.323304 -0.048154 -0.319061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.033582 0.000000 3 S 3.766341 3.254945 0.000000 4 S 3.160228 3.087579 1.988823 0.000000 5 N 4.292584 5.467659 4.368409 3.083244 0.000000 6 N 3.665013 4.684528 5.282586 3.406000 2.885033 7 N 3.069919 4.981040 5.365484 4.264083 2.807577 8 C 5.045513 5.953065 3.992629 3.278700 1.486157 9 C 5.019897 5.924719 5.013203 3.351605 1.491341 10 C 4.905122 5.914019 5.838766 3.958034 2.522032 11 C 3.961493 4.361452 5.348846 3.436200 4.003101 12 C 3.670724 5.062829 6.197194 4.504705 3.711551 13 C 3.884538 5.667562 6.428140 4.983571 3.419281 14 C 3.036319 5.067675 5.890483 5.145242 4.163801 15 C 4.230161 6.042646 5.666882 4.755595 2.463078 16 C 4.920248 6.456677 5.612806 4.468148 1.496255 17 H 6.103393 7.038982 4.986924 4.268859 2.133664 18 H 4.900576 5.917399 3.883296 3.622926 2.113727 19 H 5.054445 5.581877 3.293729 2.676572 2.126698 20 H 5.019627 5.542397 4.416557 2.732303 2.092141 21 H 6.086554 7.011765 5.840327 4.315043 2.140102 22 H 5.424405 6.687144 6.692302 4.893460 2.899766 23 H 5.700222 6.451798 6.410093 4.464831 3.448464 24 H 4.874191 5.253536 6.440331 4.528117 4.869682 25 H 4.423942 4.505573 4.952295 3.021202 3.942775 26 H 3.263107 3.449211 5.023261 3.314443 4.476168 27 H 3.034469 4.353203 6.030676 4.487005 4.345072 28 H 4.703926 5.987680 7.232329 5.459048 4.545561 29 H 4.841828 6.576427 6.959167 5.456144 3.313697 30 H 4.297491 6.153521 7.252145 5.910130 4.474849 31 H 2.690118 4.649533 6.089826 5.279422 4.793200 32 H 2.912887 4.838007 5.380729 5.007542 4.309859 33 H 4.130749 6.160276 6.913949 6.162069 4.778739 34 H 4.144745 5.876090 5.193164 4.672841 2.771664 35 H 5.075007 6.984345 6.751273 5.854708 3.432956 36 H 5.461452 7.006127 6.435391 5.050871 2.131924 37 H 5.804580 7.286364 6.031452 5.120426 2.143549 38 S 3.240167 2.009986 2.204740 3.318107 5.848292 39 Ni 2.205591 3.530659 3.451704 2.190937 2.092206 6 7 8 9 10 6 N 0.000000 7 N 2.949193 0.000000 8 C 4.245814 3.971731 0.000000 9 C 2.476915 3.736162 2.428620 0.000000 10 C 1.469405 3.542740 3.819653 1.538845 0.000000 11 C 1.459755 4.217385 5.163643 3.361552 2.442225 12 C 1.462328 2.528956 5.163580 3.630183 2.482103 13 C 2.488706 1.504462 4.826087 3.802671 3.029815 14 C 4.163415 1.482625 5.129515 5.193263 4.962220 15 C 3.828381 1.488913 3.324639 3.649358 3.893196 16 C 3.507542 2.471633 2.404126 2.462058 3.035982 17 H 4.886762 4.690006 1.107132 2.696399 4.150153 18 H 4.835549 3.886200 1.101808 3.382457 4.625158 19 H 4.398541 4.611491 1.095640 2.656031 4.075553 20 H 2.792175 4.406259 2.585119 1.104040 2.173197 21 H 3.433919 4.504732 2.683466 1.109433 2.186772 22 H 2.118658 3.462156 4.251727 2.193316 1.101746 23 H 2.134760 4.618919 4.573290 2.153002 1.106981 24 H 2.145422 4.938705 6.093025 4.049657 2.849978 25 H 2.098623 4.816951 4.868951 3.113833 2.597062 26 H 2.099193 4.262841 5.566986 4.136190 3.374282 27 H 2.072015 2.804104 5.706646 4.412619 3.394887 28 H 2.153839 3.470914 6.022753 4.211115 2.809707 29 H 2.837142 2.134967 4.702773 3.550226 2.815361 30 H 3.419535 2.137895 5.836793 4.901041 4.047171 31 H 4.138537 2.120797 5.853539 5.639310 5.186733 32 H 4.776263 2.119763 4.991272 5.527370 5.562192 33 H 4.875588 2.128612 5.741857 5.794098 5.506029 34 H 4.526677 2.091234 3.186850 4.182367 4.685935 35 H 4.576592 2.146910 4.255681 4.474690 4.556283 36 H 3.328866 2.834861 3.228470 2.442064 2.590343 37 H 4.552506 3.421385 2.379626 3.076254 3.916120 38 S 5.990257 5.856706 5.833241 6.534257 6.963703 39 Ni 2.423422 2.076272 2.998456 2.922446 3.165862 11 12 13 14 15 11 C 0.000000 12 C 2.420561 0.000000 13 C 3.779838 1.530903 0.000000 14 C 5.247456 3.445661 2.428601 0.000000 15 C 5.209242 3.684332 2.474925 2.393634 0.000000 16 C 4.877070 3.824467 2.979519 3.756312 1.518306 17 H 5.847609 5.797665 5.385178 5.899464 3.812638 18 H 5.812821 5.553131 5.007079 4.791939 3.103749 19 H 5.028469 5.511670 5.442635 5.740428 4.225396 20 H 3.224564 4.162302 4.587199 5.788001 4.461663 21 H 4.302694 4.470167 4.491004 5.973133 4.122416 22 H 3.272410 2.501055 2.665719 4.850196 3.658782 23 H 2.488175 3.174725 3.978868 6.006734 4.992208 24 H 1.112151 2.714442 4.194092 5.932872 5.948067 25 H 1.102355 3.369416 4.574765 5.944256 5.611471 26 H 1.104599 2.683933 4.012976 5.033554 5.438084 27 H 2.536243 1.105693 2.158994 3.320724 4.194816 28 H 2.807676 1.114422 2.157133 4.306072 4.499080 29 H 4.224649 2.181097 1.099055 3.209855 2.444577 30 H 4.552791 2.152612 1.103551 2.384916 3.104168 31 H 4.997779 3.245179 2.619436 1.099341 3.360417 32 H 5.786208 4.303842 3.389583 1.099664 2.660731 33 H 6.056120 3.987378 2.705494 1.106525 2.597744 34 H 5.797934 4.505852 3.403888 2.556451 1.104755 35 H 6.002198 4.167466 2.726904 2.648443 1.109525 36 H 4.727115 3.532792 2.753913 4.175878 2.175068 37 H 5.879182 4.920375 4.010940 4.539925 2.156581 38 S 5.850327 6.554720 6.883854 5.914281 6.546240 39 Ni 3.263524 2.975609 2.980222 3.043999 2.768805 16 17 18 19 20 16 C 0.000000 17 H 2.622187 0.000000 18 H 2.635642 1.802608 0.000000 19 H 3.371749 1.801839 1.791151 0.000000 20 H 3.389968 2.976002 3.585528 2.330150 0.000000 21 H 2.693123 2.473793 3.696692 3.019698 1.788958 22 H 2.840820 4.430700 4.965280 4.737239 3.091866 23 H 4.047675 4.793861 5.487974 4.663116 2.439474 24 H 5.585505 6.675796 6.793721 6.001386 3.998144 25 H 5.055985 5.507525 5.627743 4.538007 2.642802 26 H 5.371687 6.391632 6.058714 5.376695 3.931180 27 H 4.588266 6.476973 5.980919 5.949702 4.767782 28 H 4.526728 6.536503 6.494883 6.386835 4.784208 29 H 2.559887 5.044168 4.983305 5.436298 4.506579 30 H 3.885673 6.390762 5.909894 6.483237 5.683682 31 H 4.580078 6.690673 5.605714 6.333690 6.138418 32 H 4.042008 5.826793 4.451665 5.547767 6.008682 33 H 4.037674 6.372449 5.372884 6.483337 6.522218 34 H 2.162654 3.775658 2.613745 4.044379 4.824552 35 H 2.173710 4.559981 4.002762 5.228394 5.390833 36 H 1.097878 3.260178 3.659685 4.105123 3.524903 37 H 1.102933 2.208367 2.477677 3.460323 3.932422 38 S 6.910694 6.908286 5.585144 5.320085 6.040923 39 Ni 2.929110 3.994483 3.106050 3.170157 3.079657 21 22 23 24 25 21 H 0.000000 22 H 2.485727 0.000000 23 H 2.523095 1.758568 0.000000 24 H 4.840440 3.478625 2.572738 0.000000 25 H 3.996209 3.621030 2.426371 1.799210 0.000000 26 H 5.165832 4.151921 3.572609 1.808724 1.786070 27 H 5.359162 3.578542 4.018613 2.877906 3.563943 28 H 4.895169 2.588526 3.216147 2.643401 3.789479 29 H 3.990327 2.106658 3.733768 4.544668 4.898595 30 H 5.552420 3.579457 4.916361 4.829423 5.458533 31 H 6.516321 5.149330 6.140607 5.600165 5.808253 32 H 6.315377 5.576920 6.624074 6.596381 6.353139 33 H 6.440882 5.180531 6.552080 6.634878 6.798657 34 H 4.676494 4.615718 5.777967 6.652195 6.103971 35 H 4.790791 4.072958 5.621620 6.619485 6.495707 36 H 2.487978 2.053275 3.515257 5.242290 4.983958 37 H 2.972691 3.686864 4.828052 6.591530 5.946599 38 S 7.514672 7.769708 7.559213 6.859600 5.731793 39 Ni 3.940412 3.717152 4.092480 4.288437 3.489677 26 27 28 29 30 26 H 0.000000 27 H 2.321879 0.000000 28 H 3.221316 1.791733 0.000000 29 H 4.693651 3.080175 2.477024 0.000000 30 H 4.649755 2.451420 2.463641 1.758024 0.000000 31 H 4.613552 2.796854 4.043497 3.609160 2.365366 32 H 5.485749 4.109489 5.257642 4.106304 3.476263 33 H 5.935172 3.996687 4.659686 3.252471 2.338523 34 H 5.897343 4.844374 5.423640 3.528439 3.961708 35 H 6.261141 4.719293 4.801820 2.483565 3.039383 36 H 5.375918 4.474988 3.991877 1.995301 3.635545 37 H 6.399333 5.687983 5.579792 3.487038 4.834377 38 S 5.129687 6.019324 7.579271 7.679391 7.460754 39 Ni 3.206954 3.063642 4.063399 3.550299 3.862160 31 32 33 34 35 31 H 0.000000 32 H 1.792426 0.000000 33 H 1.795280 1.806408 0.000000 34 H 3.587675 2.338035 2.865019 0.000000 35 H 3.640140 3.051566 2.362604 1.795325 0.000000 36 H 4.883096 4.696150 4.328353 3.082837 2.479775 37 H 5.467422 4.672903 4.699534 2.457045 2.544921 38 S 5.783671 5.342047 6.983505 6.065389 7.542522 39 Ni 3.329184 3.103846 4.009644 2.873131 3.819869 36 37 38 39 36 H 0.000000 37 H 1.760677 0.000000 38 S 7.685001 7.504603 0.000000 39 Ni 3.523259 3.811142 4.231649 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.143397 -1.699513 -0.343212 2 16 0 -2.866804 -1.340809 0.674951 3 16 0 -2.732944 1.713534 -0.442072 4 16 0 -1.209641 1.263151 0.754639 5 7 0 1.633010 1.573835 -0.398272 6 7 0 1.605882 -0.402009 1.703802 7 7 0 1.762870 -1.128026 -1.150316 8 6 0 1.065446 2.780801 -1.053839 9 6 0 2.068359 1.922695 0.984792 10 6 0 2.573654 0.701515 1.773109 11 6 0 0.788731 -0.519662 2.907674 12 6 0 2.146772 -1.694257 1.284354 13 6 0 2.734905 -1.651765 -0.128430 14 6 0 1.329613 -2.250653 -2.016442 15 6 0 2.393143 -0.106318 -2.031072 16 6 0 2.792764 1.117530 -1.226243 17 1 0 1.845402 3.561250 -1.144996 18 1 0 0.709219 2.500773 -2.058163 19 1 0 0.223629 3.164980 -0.467172 20 1 0 1.186058 2.350311 1.492329 21 1 0 2.852119 2.707000 0.946997 22 1 0 3.557025 0.367752 1.405106 23 1 0 2.741331 1.020036 2.819931 24 1 0 1.359973 -0.932380 3.768038 25 1 0 0.404900 0.476099 3.183933 26 1 0 -0.076168 -1.173060 2.695166 27 1 0 1.305929 -2.412092 1.300271 28 1 0 2.930905 -2.077912 1.977089 29 1 0 3.650184 -1.043951 -0.155799 30 1 0 3.041725 -2.673474 -0.410913 31 1 0 0.925306 -3.061196 -1.393459 32 1 0 0.548003 -1.900521 -2.706191 33 1 0 2.194092 -2.635383 -2.590078 34 1 0 1.635325 0.167726 -2.786781 35 1 0 3.272040 -0.533286 -2.556699 36 1 0 3.650353 0.907057 -0.573879 37 1 0 3.113825 1.922574 -1.908362 38 16 0 -3.965914 -0.113883 -0.476854 39 28 0 0.259120 0.001147 -0.270197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4089218 0.2188347 0.1997019 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3067.1288784567 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54500 LenP2D= 113145. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 4.92D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.003028 -0.001903 -0.001381 Ang= -0.44 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+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 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. Inv3: Mode=1 IEnd= 20719152. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1769. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1388 775. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1769. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 2246 1011. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 5 DX= 1.79D-01 DF= -9.20D-07 DXR= 7.21D-02 DFR= 5.23D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 2 DX= -2.03D-02 DF= -4.77D-08 DXR= 7.26D-02 DFR= 5.29D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=4.19D-05 Max=3.52D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.99D-05 Max=3.77D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.08D-05 Max=8.16D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.23D-05 Max=8.59D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.23D-05 Max=1.58D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.75D-05 Max=1.73D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.66D-06 Max=5.36D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.00D-06 Max=3.36D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.50D-06 Max=2.26D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.29D-06 Max=9.12D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=9.16D-07 Max=6.16D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.84D-07 Max=2.21D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.23D-07 Max=1.92D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.28D-07 Max=5.52D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.09D-08 Max=3.81D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.79D-08 Max=3.01D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.36D-08 Max=1.18D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.47D-08 Max=6.98D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=8.21D-09 Max=6.49D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=3.78D-09 Max=1.71D-07 NDo= 1 Linear equations converged to 4.135D-08 4.135D-07 after 19 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -5.99D-05 DF= -4.55D-13 DXR= 5.99D-05 DFR= 6.54D-09 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.93D-07 Max=2.42D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.82D-07 Max=5.18D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.51D-07 Max=3.66D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.90D-07 Max=2.55D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.19D-07 Max=8.11D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.65D-08 Max=4.89D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.29D-08 Max=3.01D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.45D-08 Max=1.55D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.65D-08 Max=1.21D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.14D-09 Max=6.85D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.56D-09 Max=1.92D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.43D-09 Max=1.34D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.28D-09 Max=9.41D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.77D-10 Max=4.58D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.98D-10 Max=2.86D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=2.14D-10 Max=1.33D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.03D-10 Max=4.92D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.49D-11 Max=3.51D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.58D-11 Max=1.73D-09 NDo= 1 Linear equations converged to 2.343D-10 2.343D-09 after 18 iterations. Error on total polarization charges = 0.02167 SCF Done: E(RMN15L) = -4018.69384939 a.u. after 12 cycles Convg = 0.1562D-09 69 Fock formations. S**2 = 0.0000 -V/T = 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54500 LenP2D= 113145. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000319818 -0.000488260 0.000137106 2 16 -0.000058865 -0.000026188 -0.000282900 3 16 0.000397256 0.000141866 -0.000381948 4 16 -0.000186531 -0.000359230 0.000759536 5 7 0.001117879 0.000305494 0.000026040 6 7 0.000012647 0.000540764 -0.001723418 7 7 -0.000288512 0.000545994 -0.000206624 8 6 -0.000359450 -0.000380071 0.000071155 9 6 -0.000352846 -0.000230774 -0.000260165 10 6 0.000404253 -0.000048764 0.000434377 11 6 -0.000347334 0.000128400 0.000137312 12 6 0.000436837 -0.000148348 -0.000085738 13 6 0.000071906 -0.000692195 -0.000007327 14 6 0.000379453 -0.000218909 0.000122531 15 6 0.000606970 -0.000059873 -0.000349952 16 6 0.000050258 -0.000104350 -0.000106690 17 1 -0.000078686 0.000016779 0.000014657 18 1 -0.000095799 0.000061415 -0.000090644 19 1 -0.000074350 0.000092643 -0.000016146 20 1 0.000048079 0.000008944 0.000042730 21 1 0.000073241 -0.000091695 -0.000004417 22 1 -0.000062992 0.000048596 -0.000029598 23 1 -0.000015549 -0.000153780 0.000110654 24 1 0.000022889 0.000071850 0.000004283 25 1 -0.000040925 0.000069112 0.000039815 26 1 -0.000020475 -0.000017187 -0.000003616 27 1 -0.000158513 0.000114946 0.000077277 28 1 -0.000018670 0.000004869 0.000104850 29 1 0.000012864 0.000063863 0.000042375 30 1 -0.000048516 0.000100545 -0.000191946 31 1 -0.000108704 0.000011470 0.000268431 32 1 0.000175495 0.000047624 -0.000061826 33 1 -0.000012157 0.000043450 0.000041796 34 1 -0.000027326 0.000063286 -0.000010981 35 1 0.000050108 -0.000026422 -0.000010307 36 1 0.000021836 -0.000061513 -0.000071391 37 1 0.000133232 -0.000092679 -0.000039939 38 16 -0.000251446 -0.000294318 -0.000025163 39 28 -0.001087742 0.001012648 0.001525812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723418 RMS 0.000347032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001484891 RMS 0.000370018 Search for a local minimum. Step number 14 out of a maximum of 228 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 DE= -1.09D-04 DEPred=-1.52D-04 R= 7.18D-01 TightC=F SS= 1.41D+00 RLast= 9.86D-02 DXNew= 1.4071D+00 2.9565D-01 Trust test= 7.18D-01 RLast= 9.86D-02 DXMaxT set to 8.37D-01 ITU= 1 1 1 1 1 1 0 -1 1 0 1 0 -1 0 Eigenvalues --- 0.00463 0.00525 0.00639 0.00649 0.00705 Eigenvalues --- 0.00783 0.00821 0.01681 0.01815 0.01998 Eigenvalues --- 0.02098 0.02652 0.02900 0.03222 0.03643 Eigenvalues --- 0.03820 0.03848 0.04447 0.04744 0.04862 Eigenvalues --- 0.04999 0.05130 0.05385 0.05545 0.05648 Eigenvalues --- 0.05673 0.06048 0.06122 0.06288 0.06349 Eigenvalues --- 0.06695 0.07183 0.07372 0.07429 0.07475 Eigenvalues --- 0.07565 0.07665 0.08143 0.08347 0.08588 Eigenvalues --- 0.09053 0.09123 0.09218 0.09372 0.09414 Eigenvalues --- 0.09621 0.10095 0.11244 0.11501 0.12976 Eigenvalues --- 0.13265 0.14469 0.14774 0.15095 0.15749 Eigenvalues --- 0.15927 0.15988 0.15998 0.16001 0.16002 Eigenvalues --- 0.16017 0.16064 0.16137 0.16200 0.17029 Eigenvalues --- 0.17319 0.18097 0.18192 0.19705 0.21108 Eigenvalues --- 0.21960 0.23734 0.26765 0.28168 0.28683 Eigenvalues --- 0.29157 0.29706 0.30503 0.30595 0.32411 Eigenvalues --- 0.32589 0.32635 0.32689 0.32751 0.32816 Eigenvalues --- 0.32877 0.32948 0.33001 0.33046 0.33118 Eigenvalues --- 0.33217 0.33242 0.33298 0.33320 0.33438 Eigenvalues --- 0.33481 0.33532 0.33561 0.33665 0.33751 Eigenvalues --- 0.33819 0.33878 0.34101 0.34595 0.34818 Eigenvalues --- 0.35417 0.35643 0.36595 0.37646 0.71181 Eigenvalues --- 1.17335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 RFO step: Lambda=-1.80304143D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.99961 0.42492 -0.42433 -0.00020 Iteration 1 RMS(Cart)= 0.01106674 RMS(Int)= 0.00009100 Iteration 2 RMS(Cart)= 0.00012617 RMS(Int)= 0.00002612 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84291 -0.00018 0.00270 0.00033 0.00303 3.84595 R2 4.16796 0.00066 0.00069 0.00330 0.00397 4.17194 R3 3.79832 -0.00012 -0.00501 0.00092 -0.00408 3.79424 R4 3.75833 0.00025 -0.00083 0.00218 0.00135 3.75968 R5 4.16635 0.00035 0.00683 -0.00506 0.00178 4.16814 R6 4.14027 -0.00001 0.00034 0.00568 0.00600 4.14627 R7 2.80843 0.00006 -0.00032 -0.00029 -0.00061 2.80782 R8 2.81823 0.00040 0.00052 -0.00161 -0.00109 2.81714 R9 2.82751 0.00068 -0.00034 -0.00001 -0.00035 2.82717 R10 2.77677 0.00015 -0.00034 0.00127 0.00093 2.77771 R11 2.75854 0.00037 -0.00062 0.00149 0.00086 2.75940 R12 2.76340 0.00048 0.00025 0.00052 0.00077 2.76417 R13 4.57960 -0.00073 0.00248 -0.01613 -0.01364 4.56596 R14 2.84302 -0.00041 -0.00003 0.00017 0.00014 2.84316 R15 2.80175 -0.00021 0.00071 -0.00042 0.00029 2.80205 R16 2.81364 0.00016 0.00006 0.00027 0.00032 2.81396 R17 2.09218 -0.00004 0.00004 0.00003 0.00007 2.09224 R18 2.08212 0.00008 -0.00001 0.00022 0.00021 2.08232 R19 2.07046 0.00009 -0.00011 0.00029 0.00017 2.07063 R20 2.90800 -0.00005 0.00029 -0.00036 -0.00007 2.90793 R21 2.08633 -0.00002 -0.00003 -0.00008 -0.00011 2.08623 R22 2.09653 -0.00002 0.00002 0.00002 0.00004 2.09657 R23 2.08200 -0.00006 -0.00002 0.00010 0.00008 2.08208 R24 2.09189 0.00005 0.00017 -0.00006 0.00012 2.09201 R25 2.10166 -0.00001 0.00004 -0.00012 -0.00008 2.10158 R26 2.08315 0.00008 -0.00003 0.00014 0.00011 2.08326 R27 2.08739 0.00003 -0.00006 -0.00001 -0.00008 2.08731 R28 2.89299 0.00027 -0.00032 -0.00006 -0.00038 2.89260 R29 2.08946 0.00005 -0.00005 0.00028 0.00023 2.08969 R30 2.10595 0.00006 -0.00021 -0.00037 -0.00058 2.10537 R31 2.07691 0.00004 -0.00040 -0.00003 -0.00043 2.07648 R32 2.08541 -0.00008 0.00012 -0.00007 0.00005 2.08545 R33 2.07745 0.00019 -0.00001 0.00024 0.00022 2.07768 R34 2.07806 -0.00006 -0.00013 -0.00037 -0.00051 2.07756 R35 2.09103 -0.00004 -0.00007 -0.00001 -0.00008 2.09095 R36 2.86918 0.00016 -0.00008 0.00007 -0.00001 2.86918 R37 2.08768 0.00004 0.00003 0.00014 0.00017 2.08786 R38 2.09670 0.00006 -0.00003 0.00005 0.00002 2.09672 R39 2.07469 -0.00002 -0.00010 0.00017 0.00007 2.07476 R40 2.08424 0.00001 0.00012 0.00011 0.00023 2.08447 A1 1.96743 0.00040 -0.00016 -0.00101 -0.00138 1.96606 A2 1.85895 -0.00050 0.00081 0.00163 0.00238 1.86133 A3 1.82361 0.00050 -0.00233 -0.00040 -0.00282 1.82079 A4 1.94169 -0.00093 -0.00065 -0.01395 -0.01469 1.92700 A5 1.90773 -0.00000 -0.00068 0.00347 0.00278 1.91051 A6 1.87506 0.00034 -0.00153 0.00568 0.00413 1.87919 A7 1.93720 -0.00017 -0.00021 -0.00022 -0.00044 1.93676 A8 1.97177 0.00037 -0.00016 -0.00164 -0.00180 1.96997 A9 2.01925 -0.00084 0.00165 -0.00303 -0.00139 2.01786 A10 1.85406 0.00084 -0.00372 0.00859 0.00487 1.85893 A11 1.95238 0.00024 -0.00050 0.00029 -0.00021 1.95216 A12 1.95421 -0.00144 0.00054 -0.00479 -0.00426 1.94994 A13 1.69000 0.00080 0.00232 0.00128 0.00360 1.69360 A14 1.89865 -0.00046 0.00146 -0.00614 -0.00469 1.89396 A15 1.94677 -0.00011 0.00015 0.00019 0.00033 1.94710 A16 1.87310 0.00040 0.00121 -0.00237 -0.00115 1.87195 A17 1.91748 0.00003 -0.00013 0.00076 0.00063 1.91811 A18 1.89563 0.00015 -0.00024 0.00066 0.00042 1.89605 A19 1.91984 0.00006 -0.00027 0.00003 -0.00024 1.91960 A20 1.90909 -0.00005 0.00003 -0.00031 -0.00028 1.90880 A21 1.91579 -0.00009 0.00040 -0.00045 -0.00004 1.91574 A22 1.90582 -0.00011 0.00020 -0.00069 -0.00049 1.90533 A23 1.96633 -0.00012 0.00104 -0.00310 -0.00207 1.96426 A24 1.85839 0.00048 -0.00088 0.00152 0.00064 1.85904 A25 1.91772 -0.00033 0.00026 0.00089 0.00116 1.91888 A26 1.91163 -0.00011 -0.00013 -0.00003 -0.00016 1.91148 A27 1.92462 0.00010 -0.00006 0.00053 0.00047 1.92510 A28 1.88222 0.00001 -0.00032 0.00035 0.00003 1.88225 A29 1.93429 0.00032 -0.00029 -0.00002 -0.00032 1.93397 A30 1.92260 0.00034 0.00045 0.00063 0.00107 1.92367 A31 1.93955 -0.00061 0.00043 -0.00144 -0.00101 1.93854 A32 1.94161 -0.00074 0.00101 0.00041 0.00142 1.94303 A33 1.88161 0.00063 -0.00145 -0.00020 -0.00166 1.87996 A34 1.84194 0.00004 -0.00015 0.00061 0.00046 1.84241 A35 1.96100 -0.00003 0.00044 -0.00043 0.00002 1.96102 A36 1.90582 0.00004 -0.00023 0.00015 -0.00007 1.90574 A37 1.90427 0.00000 -0.00007 0.00014 0.00007 1.90434 A38 1.89672 -0.00003 -0.00007 -0.00032 -0.00039 1.89633 A39 1.90868 0.00002 -0.00015 0.00023 0.00008 1.90876 A40 1.88589 -0.00001 0.00005 0.00025 0.00030 1.88620 A41 1.96305 0.00054 0.00121 -0.00449 -0.00329 1.95976 A42 1.86324 -0.00053 0.00024 -0.00024 0.00000 1.86325 A43 1.96728 0.00006 -0.00028 -0.00018 -0.00046 1.96683 A44 1.90018 0.00047 -0.00087 0.00158 0.00071 1.90088 A45 1.88903 -0.00062 -0.00042 0.00222 0.00181 1.89084 A46 1.87825 0.00010 0.00005 0.00139 0.00143 1.87968 A47 1.96956 0.00092 -0.00058 -0.00012 -0.00069 1.96887 A48 1.90565 -0.00046 0.00047 -0.00048 -0.00001 1.90563 A49 1.90506 -0.00023 -0.00039 -0.00114 -0.00153 1.90353 A50 1.93721 -0.00037 0.00008 -0.00140 -0.00133 1.93588 A51 1.89372 -0.00004 0.00043 0.00251 0.00294 1.89666 A52 1.84845 0.00013 0.00002 0.00070 0.00072 1.84917 A53 1.91208 -0.00026 0.00009 -0.00083 -0.00075 1.91133 A54 1.91032 0.00000 -0.00017 0.00004 -0.00012 1.91020 A55 1.91539 -0.00003 -0.00019 -0.00064 -0.00083 1.91456 A56 1.90583 0.00016 -0.00032 0.00105 0.00072 1.90655 A57 1.90154 0.00015 -0.00018 0.00048 0.00031 1.90185 A58 1.91860 -0.00002 0.00076 -0.00009 0.00067 1.91927 A59 1.92941 -0.00028 -0.00040 0.00083 0.00041 1.92982 A60 1.85927 -0.00006 -0.00057 -0.00064 -0.00120 1.85807 A61 1.92996 0.00026 0.00072 0.00064 0.00135 1.93131 A62 1.92112 0.00015 -0.00081 -0.00061 -0.00142 1.91969 A63 1.93138 -0.00005 0.00107 -0.00015 0.00092 1.93230 A64 1.89101 -0.00002 -0.00007 -0.00011 -0.00018 1.89083 A65 1.91255 0.00049 -0.00126 0.00107 -0.00020 1.91235 A66 1.91252 -0.00029 -0.00040 -0.00122 -0.00160 1.91092 A67 1.92332 0.00014 0.00017 0.00175 0.00192 1.92524 A68 1.94555 -0.00007 0.00114 -0.00087 0.00028 1.94583 A69 1.91467 -0.00033 -0.00001 -0.00058 -0.00059 1.91408 A70 1.85463 0.00005 0.00041 -0.00017 0.00024 1.85487 A71 1.76308 -0.00024 0.00035 0.00095 0.00122 1.76430 A72 1.60414 -0.00016 -0.00011 0.00020 -0.00005 1.60409 A73 1.82562 0.00068 -0.00299 0.01142 0.00847 1.83409 A74 1.65827 0.00028 -0.00005 0.00341 0.00339 1.66166 D1 1.32666 0.00001 -0.00496 -0.00713 -0.01218 1.31447 D2 -0.10466 0.00040 0.00805 0.00869 0.01672 -0.08794 D3 1.56531 0.00069 0.00776 0.01296 0.02073 1.58604 D4 -1.16194 0.00010 -0.00390 0.00758 0.00376 -1.15818 D5 1.34666 0.00026 -0.00134 0.01367 0.01217 1.35883 D6 -0.03825 -0.00010 0.00535 -0.01413 -0.00882 -0.04706 D7 -1.19203 -0.00006 -0.00706 -0.00863 -0.01563 -1.20766 D8 -3.02182 -0.00074 -0.00404 -0.02033 -0.02434 -3.04616 D9 1.09507 -0.00004 -0.00043 0.00007 -0.00034 1.09472 D10 -3.10063 0.00002 -0.00061 0.00054 -0.00006 -3.10069 D11 -1.01573 0.00002 -0.00067 0.00012 -0.00054 -1.01627 D12 -1.00844 -0.00003 0.00114 -0.00501 -0.00388 -1.01232 D13 1.07904 0.00002 0.00096 -0.00454 -0.00359 1.07545 D14 -3.11924 0.00002 0.00090 -0.00496 -0.00407 -3.12332 D15 3.06701 -0.00023 0.00200 -0.01503 -0.01303 3.05398 D16 0.97115 -0.00033 0.00213 -0.01417 -0.01205 0.95910 D17 -1.06274 -0.00043 0.00285 -0.01588 -0.01303 -1.07577 D18 -1.15107 0.00009 -0.00046 -0.00600 -0.00646 -1.15753 D19 3.03626 -0.00001 -0.00033 -0.00515 -0.00548 3.03077 D20 1.00236 -0.00012 0.00040 -0.00686 -0.00646 0.99590 D21 -1.81792 0.00022 -0.00295 0.00580 0.00285 -1.81507 D22 2.32537 0.00018 -0.00330 0.00697 0.00367 2.32904 D23 0.29055 0.00021 -0.00367 0.00688 0.00321 0.29376 D24 2.38049 0.00011 -0.00103 -0.00181 -0.00285 2.37765 D25 0.24060 0.00007 -0.00138 -0.00064 -0.00203 0.23857 D26 -1.79422 0.00010 -0.00175 -0.00073 -0.00248 -1.79671 D27 -1.76238 -0.00049 -0.00169 0.00324 0.00155 -1.76083 D28 2.36449 -0.00001 -0.00308 0.00229 -0.00079 2.36370 D29 0.32948 0.00010 -0.00343 0.00202 -0.00141 0.32806 D30 2.23870 -0.00041 -0.00239 0.00740 0.00500 2.24370 D31 0.08238 0.00007 -0.00378 0.00645 0.00266 0.08504 D32 -1.95263 0.00018 -0.00413 0.00618 0.00204 -1.95059 D33 0.38670 -0.00148 -0.00374 0.00219 -0.00154 0.38516 D34 -1.76962 -0.00100 -0.00513 0.00124 -0.00388 -1.77350 D35 2.47856 -0.00089 -0.00548 0.00097 -0.00450 2.47406 D36 -1.27949 0.00034 -0.00168 0.00598 0.00430 -1.27519 D37 0.82624 0.00031 -0.00163 0.00540 0.00377 0.83001 D38 2.88393 0.00032 -0.00174 0.00587 0.00413 2.88807 D39 1.03570 -0.00028 0.00006 0.00037 0.00043 1.03613 D40 3.14143 -0.00031 0.00011 -0.00020 -0.00010 3.14133 D41 -1.08407 -0.00030 0.00000 0.00027 0.00027 -1.08380 D42 2.91121 0.00003 0.00288 -0.00054 0.00233 2.91355 D43 -1.26624 0.00000 0.00293 -0.00112 0.00180 -1.26444 D44 0.79145 0.00001 0.00282 -0.00065 0.00217 0.79362 D45 -1.07506 0.00032 0.00172 -0.00407 -0.00236 -1.07742 D46 3.12510 -0.00023 0.00193 -0.00326 -0.00133 3.12377 D47 1.06651 -0.00005 0.00188 -0.00469 -0.00282 1.06369 D48 2.91681 0.00033 0.00088 0.00093 0.00181 2.91862 D49 0.83379 -0.00022 0.00109 0.00175 0.00284 0.83663 D50 -1.22480 -0.00004 0.00104 0.00031 0.00135 -1.22345 D51 0.87475 0.00147 -0.00074 0.00560 0.00486 0.87961 D52 -1.20827 0.00092 -0.00053 0.00641 0.00589 -1.20239 D53 3.01632 0.00110 -0.00058 0.00498 0.00440 3.02072 D54 3.12339 -0.00056 0.00534 -0.01011 -0.00472 3.11867 D55 -1.53154 -0.00059 0.00490 -0.00782 -0.00297 -1.53451 D56 -0.99972 -0.00043 0.00292 -0.00928 -0.00631 -1.00603 D57 0.62854 -0.00045 0.00248 -0.00699 -0.00456 0.62398 D58 1.04090 -0.00023 0.00372 -0.00992 -0.00616 1.03474 D59 2.66915 -0.00025 0.00327 -0.00763 -0.00441 2.66475 D60 -1.89848 -0.00013 0.00348 -0.00438 -0.00090 -1.89938 D61 2.22165 0.00004 0.00344 -0.00213 0.00131 2.22296 D62 0.20850 0.00027 0.00337 -0.00207 0.00130 0.20981 D63 2.32195 -0.00027 0.00097 0.00230 0.00326 2.32521 D64 0.15890 -0.00009 0.00093 0.00454 0.00547 0.16437 D65 -1.85425 0.00014 0.00087 0.00460 0.00547 -1.84879 D66 0.95988 0.00015 -0.00124 0.00648 0.00523 0.96512 D67 3.04909 0.00019 -0.00168 0.00727 0.00559 3.05467 D68 -1.12717 0.00015 -0.00096 0.00679 0.00582 -1.12135 D69 3.06858 -0.00001 0.00048 0.00184 0.00232 3.07091 D70 -1.12540 0.00002 0.00003 0.00264 0.00268 -1.12272 D71 0.98153 -0.00002 0.00076 0.00216 0.00291 0.98444 D72 -1.12140 -0.00002 -0.00550 -0.00336 -0.00888 -1.13027 D73 3.07483 -0.00001 -0.00396 -0.00271 -0.00667 3.06816 D74 1.02363 -0.00010 -0.00393 -0.00254 -0.00648 1.01715 D75 3.08377 0.00036 -0.00813 0.00550 -0.00263 3.08114 D76 0.99682 0.00037 -0.00659 0.00616 -0.00043 0.99639 D77 -1.05438 0.00028 -0.00656 0.00632 -0.00024 -1.05462 D78 -0.88130 -0.00069 -0.00107 0.00248 0.00141 -0.87989 D79 1.26405 -0.00055 -0.00000 0.00356 0.00356 1.26761 D80 -3.00747 -0.00053 -0.00048 0.00440 0.00392 -3.00355 D81 1.18359 -0.00025 -0.00160 0.00241 0.00081 1.18440 D82 -2.95424 -0.00011 -0.00054 0.00350 0.00296 -2.95128 D83 -0.94258 -0.00009 -0.00101 0.00433 0.00332 -0.93926 D84 -3.03089 -0.00024 -0.00211 0.00314 0.00103 -3.02986 D85 -0.88553 -0.00011 -0.00104 0.00423 0.00318 -0.88235 D86 1.12613 -0.00009 -0.00152 0.00506 0.00354 1.12967 D87 -0.94293 0.00034 0.00198 0.00203 0.00401 -0.93892 D88 1.20263 0.00013 0.00223 0.00027 0.00250 1.20513 D89 -3.05637 0.00005 0.00255 0.00181 0.00435 -3.05202 D90 1.11844 0.00032 0.00245 0.00003 0.00248 1.12091 D91 -3.01918 0.00011 0.00270 -0.00173 0.00096 -3.01822 D92 -0.99500 0.00003 0.00301 -0.00020 0.00282 -0.99219 D93 -3.12792 0.00035 0.00181 0.00375 0.00555 -3.12237 D94 -0.98236 0.00014 0.00205 0.00198 0.00404 -0.97832 D95 1.04182 0.00007 0.00237 0.00352 0.00589 1.04771 D96 -0.87751 0.00033 0.00364 0.00616 0.00980 -0.86771 D97 1.24263 0.00025 0.00305 0.00479 0.00783 1.25046 D98 -2.99122 0.00006 0.00424 0.00368 0.00792 -2.98329 D99 1.17175 0.00019 0.00221 0.00550 0.00771 1.17946 D100 -2.99129 0.00010 0.00161 0.00413 0.00574 -2.98556 D101 -0.94195 -0.00009 0.00281 0.00302 0.00583 -0.93612 D102 -3.02172 0.00023 0.00228 0.00488 0.00716 -3.01457 D103 -0.90158 0.00015 0.00169 0.00350 0.00519 -0.89640 D104 1.14776 -0.00004 0.00288 0.00240 0.00528 1.15304 Item Value Threshold Converged? Maximum Force 0.001485 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.065225 0.001800 NO RMS Displacement 0.011084 0.001200 NO Predicted change in Energy=-8.642345D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.055561 -1.779529 -0.340579 2 16 0 -2.861428 -1.362064 0.499990 3 16 0 -2.651420 1.595634 -0.844469 4 16 0 -1.237021 1.261348 0.514200 5 7 0 1.683522 1.532966 -0.484762 6 7 0 1.543111 -0.262118 1.764858 7 7 0 1.897450 -1.214062 -0.996984 8 6 0 1.128510 2.664230 -1.272107 9 6 0 2.025583 2.003615 0.887778 10 6 0 2.492519 0.859332 1.804576 11 6 0 0.650577 -0.291277 2.920171 12 6 0 2.127042 -1.575757 1.494725 13 6 0 2.806300 -1.638409 0.124424 14 6 0 1.538128 -2.413424 -1.791375 15 6 0 2.574211 -0.260241 -1.918719 16 6 0 2.900528 1.036340 -1.199248 17 1 0 1.892982 3.457470 -1.382429 18 1 0 0.841497 2.292199 -2.268822 19 1 0 0.242797 3.070373 -0.770922 20 1 0 1.108092 2.457003 1.301820 21 1 0 2.801451 2.794845 0.834126 22 1 0 3.502184 0.513334 1.531074 23 1 0 2.585536 1.265928 2.830038 24 1 0 1.169955 -0.617487 3.847867 25 1 0 0.236672 0.717283 3.083886 26 1 0 -0.189871 -0.976692 2.710647 27 1 0 1.295785 -2.304705 1.516376 28 1 0 2.867943 -1.883907 2.267614 29 1 0 3.713816 -1.019090 0.107735 30 1 0 3.142449 -2.673900 -0.056240 31 1 0 1.099670 -3.174253 -1.129781 32 1 0 0.803768 -2.136094 -2.561099 33 1 0 2.445432 -2.830791 -2.267724 34 1 0 1.865674 -0.066283 -2.743973 35 1 0 3.492251 -0.713634 -2.346157 36 1 0 3.718562 0.901964 -0.479400 37 1 0 3.249970 1.787355 -1.927671 38 16 0 -3.869239 -0.243304 -0.828190 39 28 0 0.317691 -0.051248 -0.306835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.035188 0.000000 3 S 3.767280 3.255711 0.000000 4 S 3.163939 3.085643 1.989537 0.000000 5 N 4.300696 5.477911 4.350292 3.098592 0.000000 6 N 3.672669 4.712721 5.277682 3.407966 2.881464 7 N 3.077482 4.990968 5.348821 4.270392 2.802553 8 C 5.038344 5.938938 3.951284 3.279437 1.485837 9 C 5.031351 5.946517 5.004147 3.366765 1.490766 10 C 4.914687 5.941490 5.832641 3.966882 2.519787 11 C 3.969672 4.397505 5.351275 3.429631 3.998550 12 C 3.679515 5.091169 6.193808 4.508604 3.712039 13 C 3.892314 5.686876 6.417515 4.990887 3.418970 14 C 3.038726 5.070682 5.875500 5.149862 4.159612 15 C 4.239576 6.050648 5.648496 4.770725 2.462753 16 C 4.931233 6.468376 5.591315 4.483953 1.496072 17 H 6.099632 7.026794 4.940387 4.268146 2.133869 18 H 4.888345 5.893353 3.835942 3.623272 2.113838 19 H 5.039095 5.558590 3.249116 2.667203 2.126310 20 H 5.032600 5.566443 4.413892 2.747633 2.092089 21 H 6.097652 7.032762 5.830059 4.331653 2.140460 22 H 5.434459 6.713852 6.684417 4.904449 2.900133 23 H 5.708345 6.481118 6.405968 4.469347 3.445698 24 H 4.883272 5.292895 6.443512 4.520718 4.864141 25 H 4.430677 4.538550 4.954246 3.011821 3.936236 26 H 3.271689 3.488945 5.031396 3.306014 4.474218 27 H 3.041861 4.382241 6.030478 4.487338 4.345413 28 H 4.712478 6.018515 7.228807 5.460570 4.544606 29 H 4.850382 6.595857 6.946921 5.465931 3.314534 30 H 4.301631 6.170644 7.240107 5.915347 4.473234 31 H 2.685725 4.650859 6.074859 5.276112 4.786945 32 H 2.918039 4.837670 5.367582 5.016463 4.306640 33 H 4.132310 6.162805 6.899043 6.168076 4.775127 34 H 4.152725 5.877741 5.174381 4.690950 2.773952 35 H 5.083411 6.992157 6.732940 5.869259 3.432711 36 H 5.477401 7.027183 6.418031 5.066971 2.130629 37 H 5.811980 7.291197 6.003040 5.135416 2.144868 38 S 3.242613 2.007827 2.205684 3.315805 5.840054 39 Ni 2.207694 3.532139 3.437571 2.194113 2.099259 6 7 8 9 10 6 N 0.000000 7 N 2.942708 0.000000 8 C 4.237755 3.963347 0.000000 9 C 2.477014 3.731246 2.430279 0.000000 10 C 1.469899 3.535790 3.818921 1.538808 0.000000 11 C 1.460211 4.213114 5.151567 3.359731 2.441558 12 C 1.462735 2.528270 5.160418 3.631884 2.481781 13 C 2.486131 1.504538 4.824726 3.802179 3.026562 14 C 4.156313 1.482780 5.120547 5.188999 4.955064 15 C 3.825168 1.489085 3.325762 3.647255 3.888835 16 C 3.509202 2.472121 2.407360 2.461063 3.036571 17 H 4.884994 4.687409 1.107166 2.699096 4.155330 18 H 4.825699 3.876400 1.101918 3.383706 4.622937 19 H 4.384803 4.598409 1.095731 2.658493 4.072240 20 H 2.792358 4.402761 2.582336 1.103984 2.173006 21 H 3.434342 4.499058 2.692956 1.109456 2.187103 22 H 2.119893 3.456899 4.256584 2.194338 1.101789 23 H 2.134522 4.611932 4.572283 2.151768 1.107044 24 H 2.145800 4.935356 6.081573 4.045294 2.846965 25 H 2.099010 4.810590 4.853932 3.110907 2.597240 26 H 2.099610 4.261430 5.554888 4.136825 3.374488 27 H 2.072457 2.805082 5.700346 4.414676 3.395050 28 H 2.153635 3.471044 6.020034 4.210267 2.807260 29 H 2.833906 2.134854 4.706870 3.548993 2.810570 30 H 3.419206 2.136854 5.833517 4.900787 4.045834 31 H 4.129904 2.120480 5.840289 5.633665 5.178831 32 H 4.772036 2.119608 4.980971 5.524924 5.557300 33 H 4.865592 2.128115 5.737664 5.788346 5.495712 34 H 4.524595 2.090545 3.188338 4.183260 4.683908 35 H 4.572030 2.148042 4.260378 4.471341 4.549974 36 H 3.335321 2.839350 3.231460 2.439055 2.592594 37 H 4.555050 3.421110 2.387313 3.077767 3.919773 38 S 6.001482 5.850263 5.798993 6.537746 6.972749 39 Ni 2.416202 2.079443 2.993827 2.926851 3.164979 11 12 13 14 15 11 C 0.000000 12 C 2.421102 0.000000 13 C 3.778638 1.530699 0.000000 14 C 5.243084 3.441942 2.424705 0.000000 15 C 5.207320 3.685396 2.475408 2.392881 0.000000 16 C 4.877956 3.831295 2.985845 3.756011 1.518303 17 H 5.840295 5.802256 5.391914 5.895809 3.817468 18 H 5.799694 5.547792 5.003774 4.780809 3.104806 19 H 5.009106 5.501823 5.435606 5.726363 4.224443 20 H 3.222021 4.163967 4.587218 5.785658 4.461478 21 H 4.301394 4.471395 4.489704 5.967856 4.118659 22 H 3.272407 2.501327 2.663253 4.843769 3.655219 23 H 2.485372 3.173082 3.975457 5.999347 4.987988 24 H 1.112109 2.715064 4.193320 5.929755 5.945845 25 H 1.102412 3.370009 4.572820 5.938290 5.607646 26 H 1.104558 2.684294 4.012912 5.031738 5.439162 27 H 2.537879 1.105814 2.159430 3.318398 4.196913 28 H 2.806958 1.114113 2.158085 4.303973 4.499772 29 H 4.221723 2.179787 1.098827 3.206931 2.445622 30 H 4.554706 2.154638 1.103575 2.377474 3.101204 31 H 4.991528 3.240172 2.616187 1.099460 3.359785 32 H 5.785425 4.302876 3.386718 1.099396 2.658184 33 H 6.048545 3.979008 2.697105 1.106482 2.597328 34 H 5.797380 4.507037 3.403536 2.554174 1.104847 35 H 5.998976 4.166464 2.725713 2.648710 1.109534 36 H 4.732170 3.545307 2.765921 4.179398 2.175293 37 H 5.880402 4.927908 4.017934 4.538229 2.156242 38 S 5.872074 6.567097 6.885972 5.905656 6.535104 39 Ni 3.252998 2.973802 2.982992 3.045194 2.780959 16 17 18 19 20 16 C 0.000000 17 H 2.628798 0.000000 18 H 2.638328 1.802546 0.000000 19 H 3.374061 1.801914 1.791006 0.000000 20 H 3.389167 2.970216 3.584371 2.328350 0.000000 21 H 2.690124 2.485459 3.704370 3.032953 1.788949 22 H 2.844325 4.443644 4.968181 4.739329 3.092262 23 H 4.048096 4.798684 5.485734 4.659545 2.436586 24 H 5.586000 6.669636 6.781449 5.982738 3.992327 25 H 5.054024 5.495449 5.612277 4.516261 2.638514 26 H 5.374955 6.383835 6.045204 5.356049 3.931891 27 H 4.594823 6.477838 5.972071 5.935653 4.770233 28 H 4.532994 6.542452 6.490423 6.377224 4.782607 29 H 2.567963 5.057235 4.986269 5.435413 4.505426 30 H 3.889842 6.396378 5.903561 6.474212 5.684109 31 H 4.580066 6.683781 5.589827 6.313348 6.133824 32 H 4.039230 5.819245 4.438088 5.534142 6.009267 33 H 4.037753 6.374259 5.368205 6.474237 6.518503 34 H 2.161682 3.777748 2.614793 4.045401 4.827974 35 H 2.174383 4.569961 4.008429 5.230585 5.389331 36 H 1.097915 3.267846 3.662279 4.107057 3.522136 37 H 1.103056 2.219908 2.484349 3.468038 3.932643 38 S 6.899631 6.870670 5.540328 5.281342 6.049993 39 Ni 2.941138 3.993689 3.100888 3.156818 3.082827 21 22 23 24 25 21 H 0.000000 22 H 2.486374 0.000000 23 H 2.523464 1.758963 0.000000 24 H 4.836158 3.476431 2.566534 0.000000 25 H 3.994467 3.621655 2.425409 1.798971 0.000000 26 H 5.166607 4.152450 3.570222 1.808708 1.786281 27 H 5.360775 3.579072 4.017286 2.880693 3.565280 28 H 4.893876 2.586797 3.212092 2.642760 3.788941 29 H 3.988252 2.102144 3.728976 4.541046 4.895201 30 H 5.551234 3.578748 4.915588 4.833386 5.459309 31 H 6.510232 5.143007 6.132143 5.596336 5.800328 32 H 6.311296 5.571966 6.619125 6.596598 6.350529 33 H 6.433973 5.170180 6.541400 6.627670 6.790226 34 H 4.675951 4.614125 5.776036 6.651331 6.101767 35 H 4.785481 4.066752 5.615496 6.615757 6.490892 36 H 2.479807 2.059092 3.516902 5.246843 4.985445 37 H 2.973841 3.694545 4.832097 6.592918 5.944806 38 S 7.516099 7.776664 7.571297 6.884694 5.752006 39 Ni 3.946023 3.719900 4.088771 4.278847 3.477670 26 27 28 29 30 26 H 0.000000 27 H 2.323161 0.000000 28 H 3.220178 1.792516 0.000000 29 H 4.692092 3.079602 2.475578 0.000000 30 H 4.651939 2.453486 2.469765 1.758336 0.000000 31 H 4.608805 2.792261 4.041544 3.606928 2.361310 32 H 5.488428 4.110513 5.257460 4.103505 3.468859 33 H 5.930151 3.989720 4.652354 3.245591 2.324028 34 H 5.899745 4.846223 5.424417 3.529264 3.956479 35 H 6.260870 4.719654 4.800644 2.482736 3.034588 36 H 5.383456 4.487282 4.003837 2.008780 3.646611 37 H 6.402067 5.694318 5.587891 3.497737 4.839071 38 S 5.157420 6.035217 7.593761 7.679878 7.461064 39 Ni 3.196759 3.059221 4.060814 3.555595 3.862688 31 32 33 34 35 31 H 0.000000 32 H 1.792764 0.000000 33 H 1.795537 1.806580 0.000000 34 H 3.584949 2.333497 2.864513 0.000000 35 H 3.641244 3.049186 2.363120 1.795292 0.000000 36 H 4.888469 4.696732 4.330406 3.082042 2.479144 37 H 5.466074 4.666753 4.700020 2.453282 2.547307 38 S 5.776806 5.331288 6.974412 6.049033 7.531068 39 Ni 3.322935 3.108788 4.012260 2.887234 3.830852 36 37 38 39 36 H 0.000000 37 H 1.760961 0.000000 38 S 7.681667 7.484355 0.000000 39 Ni 3.536144 3.821757 4.223633 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.148186 -1.708037 -0.328476 2 16 0 -2.881432 -1.338944 0.672333 3 16 0 -2.717009 1.715109 -0.443631 4 16 0 -1.214689 1.255700 0.777120 5 7 0 1.630820 1.573251 -0.407577 6 7 0 1.621121 -0.396042 1.695902 7 7 0 1.759442 -1.125684 -1.151557 8 6 0 1.040488 2.770821 -1.059533 9 6 0 2.078774 1.927418 0.969480 10 6 0 2.590346 0.707432 1.755520 11 6 0 0.813533 -0.508124 2.907287 12 6 0 2.161130 -1.690237 1.279920 13 6 0 2.738977 -1.649806 -0.136943 14 6 0 1.323104 -2.252660 -2.010727 15 6 0 2.384759 -0.108403 -2.041214 16 6 0 2.784494 1.121906 -1.246359 17 1 0 1.808777 3.561454 -1.161751 18 1 0 0.676155 2.483927 -2.059121 19 1 0 0.200295 3.145379 -0.464211 20 1 0 1.201452 2.356475 1.484258 21 1 0 2.862464 2.711334 0.922606 22 1 0 3.571560 0.372975 1.382294 23 1 0 2.763881 1.028703 2.800612 24 1 0 1.392456 -0.914259 3.765593 25 1 0 0.430116 0.488640 3.180721 26 1 0 -0.051625 -1.164558 2.705685 27 1 0 1.320989 -2.408852 1.303993 28 1 0 2.950162 -2.068431 1.969591 29 1 0 3.653613 -1.041742 -0.170397 30 1 0 3.043163 -2.671139 -0.423698 31 1 0 0.920112 -3.059333 -1.381690 32 1 0 0.540285 -1.905515 -2.700188 33 1 0 2.186418 -2.640663 -2.583829 34 1 0 1.622249 0.159838 -2.794416 35 1 0 3.261666 -0.536389 -2.569350 36 1 0 3.649668 0.920298 -0.601186 37 1 0 3.093741 1.925234 -1.936115 38 16 0 -3.962402 -0.104866 -0.485218 39 28 0 0.253878 -0.004198 -0.257336 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4090973 0.2187063 0.1996418 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3066.4335655752 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54501 LenP2D= 113123. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 4.95D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000950 -0.001440 -0.000018 Ang= 0.20 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+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 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. Inv3: Mode=1 IEnd= 20750700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1201 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 500. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1253 42. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 4 DX= 1.02D-01 DF= -2.18D-06 DXR= 7.85D-02 DFR= 6.19D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. LinEq1: Iter= 0 NonCon= 1 RMS=3.15D-05 Max=3.87D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.10D-05 Max=1.29D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.15D-05 Max=5.60D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.81D-05 Max=2.07D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.90D-05 Max=2.61D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.44D-06 Max=8.63D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.37D-06 Max=9.04D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.43D-06 Max=1.71D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.95D-06 Max=1.40D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-06 Max=7.59D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.96D-07 Max=2.98D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.54D-07 Max=1.61D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.63D-07 Max=6.35D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.91D-08 Max=4.73D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.38D-08 Max=3.63D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.63D-08 Max=2.77D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.21D-08 Max=1.53D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.30D-08 Max=7.99D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=6.05D-09 Max=3.55D-07 NDo= 1 Linear equations converged to 4.135D-08 4.135D-07 after 18 iterations. Accept linear search using points 2 and 3. Minimum is close to point 2 DX= 6.33D-06 DF= 0.00D+00 DXR= 6.33D-06 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.89D-07 Max=2.28D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.10D-07 Max=1.55D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.91D-07 Max=1.85D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.72D-08 Max=9.58D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.39D-08 Max=5.02D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.91D-08 Max=2.04D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.04D-08 Max=1.65D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.26D-08 Max=1.28D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.41D-09 Max=5.96D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.57D-09 Max=4.95D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.91D-09 Max=1.51D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.27D-09 Max=7.25D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.68D-10 Max=4.93D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.88D-10 Max=1.89D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.91D-10 Max=1.66D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.25D-10 Max=7.84D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.45D-11 Max=4.67D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=3.55D-11 Max=2.18D-09 NDo= 1 Linear equations converged to 2.210D-10 2.210D-09 after 17 iterations. Error on total polarization charges = 0.02166 SCF Done: E(RMN15L) = -4018.69394319 a.u. after 9 cycles Convg = 0.1201D-09 60 Fock formations. S**2 = 0.0000 -V/T = 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54501 LenP2D= 113123. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000486474 0.000105817 0.000272566 2 16 0.000551436 -0.000403061 0.000092259 3 16 0.000347492 0.000050479 0.000183144 4 16 0.000278319 -0.000674338 0.000154903 5 7 0.000036135 0.000199854 0.000166948 6 7 0.000145676 0.000571432 -0.001148783 7 7 -0.000393829 -0.000254573 -0.000272182 8 6 0.000227078 -0.000183055 -0.000024269 9 6 -0.000493701 -0.000288872 -0.000538174 10 6 0.000235017 0.000167674 0.000818214 11 6 -0.000239782 0.000089673 0.000098158 12 6 0.000159668 0.000069143 -0.000333458 13 6 0.000168490 -0.000414445 0.000040848 14 6 0.000244986 -0.000098945 0.000099788 15 6 -0.000049531 0.000160816 -0.000369664 16 6 -0.000206597 -0.000203749 0.000183116 17 1 0.000014716 0.000058832 -0.000049725 18 1 -0.000086795 0.000019101 -0.000054809 19 1 0.000136294 0.000117057 -0.000085944 20 1 -0.000068640 -0.000045306 0.000036958 21 1 0.000068267 -0.000094261 -0.000002551 22 1 -0.000186275 0.000072448 -0.000106682 23 1 0.000126074 -0.000271165 0.000134209 24 1 0.000031262 0.000061217 -0.000012986 25 1 -0.000037938 0.000064549 0.000022504 26 1 -0.000045629 -0.000027125 -0.000038088 27 1 -0.000109194 0.000118559 0.000122446 28 1 0.000033142 -0.000132773 0.000131274 29 1 0.000224707 0.000272013 -0.000072216 30 1 0.000044720 0.000183479 0.000096388 31 1 -0.000074233 -0.000024273 0.000160351 32 1 0.000015406 -0.000012647 -0.000162205 33 1 -0.000076154 -0.000016381 -0.000058167 34 1 0.000006001 0.000012633 -0.000007058 35 1 -0.000052204 -0.000100652 0.000106947 36 1 0.000139938 -0.000188498 -0.000016451 37 1 -0.000027026 0.000076280 0.000084219 38 16 -0.000363398 -0.000008568 -0.000646074 39 28 -0.000237427 0.000971630 0.000994249 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148783 RMS 0.000277059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000933168 RMS 0.000227450 Search for a local minimum. Step number 15 out of a maximum of 228 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= -9.38D-05 DEPred=-8.64D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 1.4071D+00 2.0807D-01 Trust test= 1.09D+00 RLast= 6.94D-02 DXMaxT set to 8.37D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 0 1 0 -1 0 Eigenvalues --- 0.00468 0.00504 0.00631 0.00657 0.00681 Eigenvalues --- 0.00732 0.00814 0.01590 0.01765 0.01843 Eigenvalues --- 0.02108 0.02867 0.03002 0.03267 0.03643 Eigenvalues --- 0.03749 0.04015 0.04486 0.04784 0.04877 Eigenvalues --- 0.05047 0.05262 0.05416 0.05548 0.05644 Eigenvalues --- 0.05650 0.06047 0.06120 0.06301 0.06457 Eigenvalues --- 0.06878 0.07188 0.07371 0.07480 0.07527 Eigenvalues --- 0.07579 0.08094 0.08185 0.08417 0.08934 Eigenvalues --- 0.09061 0.09204 0.09311 0.09393 0.09545 Eigenvalues --- 0.09736 0.10375 0.11219 0.11539 0.12989 Eigenvalues --- 0.13350 0.14489 0.14657 0.15491 0.15764 Eigenvalues --- 0.15965 0.15991 0.15998 0.16001 0.16004 Eigenvalues --- 0.16038 0.16064 0.16130 0.16298 0.17182 Eigenvalues --- 0.17633 0.18144 0.18479 0.19885 0.21322 Eigenvalues --- 0.22460 0.23606 0.27080 0.28341 0.28909 Eigenvalues --- 0.29171 0.29698 0.30522 0.30675 0.32412 Eigenvalues --- 0.32591 0.32662 0.32695 0.32790 0.32874 Eigenvalues --- 0.32941 0.32985 0.33052 0.33120 0.33216 Eigenvalues --- 0.33242 0.33283 0.33313 0.33343 0.33436 Eigenvalues --- 0.33489 0.33546 0.33570 0.33748 0.33754 Eigenvalues --- 0.33824 0.33927 0.34207 0.34711 0.35245 Eigenvalues --- 0.35659 0.36046 0.36940 0.40523 0.71440 Eigenvalues --- 1.19249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 RFO step: Lambda=-1.37219012D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.40046 0.15243 -0.46743 -0.11920 0.03374 Iteration 1 RMS(Cart)= 0.01498399 RMS(Int)= 0.00020036 Iteration 2 RMS(Cart)= 0.00022314 RMS(Int)= 0.00006401 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84595 -0.00059 0.00708 -0.00431 0.00280 3.84875 R2 4.17194 0.00015 0.00409 -0.00029 0.00374 4.17568 R3 3.79424 0.00041 -0.01235 0.00712 -0.00519 3.78906 R4 3.75968 -0.00006 -0.00066 0.00105 0.00038 3.76006 R5 4.16814 0.00025 0.01499 -0.00842 0.00662 4.17476 R6 4.14627 -0.00067 0.00192 -0.00178 0.00009 4.14636 R7 2.80782 0.00001 -0.00000 -0.00027 -0.00027 2.80755 R8 2.81714 0.00012 0.00002 -0.00018 -0.00015 2.81698 R9 2.82717 0.00011 0.00029 -0.00012 0.00017 2.82733 R10 2.77771 -0.00045 0.00094 -0.00102 -0.00009 2.77762 R11 2.75940 0.00023 -0.00020 0.00110 0.00090 2.76030 R12 2.76417 0.00028 0.00070 0.00080 0.00150 2.76567 R13 4.56596 -0.00093 0.00004 -0.01574 -0.01570 4.55026 R14 2.84316 0.00024 0.00032 0.00062 0.00094 2.84410 R15 2.80205 0.00008 0.00144 -0.00065 0.00079 2.80284 R16 2.81396 -0.00009 0.00075 -0.00045 0.00030 2.81426 R17 2.09224 0.00006 -0.00015 0.00021 0.00006 2.09230 R18 2.08232 0.00006 0.00008 0.00018 0.00026 2.08259 R19 2.07063 -0.00011 -0.00006 0.00004 -0.00002 2.07061 R20 2.90793 0.00008 0.00010 0.00080 0.00091 2.90883 R21 2.08623 0.00005 -0.00013 0.00026 0.00013 2.08636 R22 2.09657 -0.00002 -0.00011 -0.00001 -0.00011 2.09646 R23 2.08208 -0.00017 0.00040 -0.00055 -0.00015 2.08193 R24 2.09201 0.00004 0.00015 -0.00001 0.00014 2.09215 R25 2.10158 -0.00001 -0.00008 -0.00004 -0.00012 2.10146 R26 2.08326 0.00007 0.00010 0.00015 0.00025 2.08351 R27 2.08731 0.00006 -0.00013 0.00014 0.00001 2.08732 R28 2.89260 0.00008 -0.00002 0.00005 0.00003 2.89263 R29 2.08969 0.00001 0.00011 0.00009 0.00020 2.08988 R30 2.10537 0.00015 -0.00096 0.00053 -0.00042 2.10494 R31 2.07648 0.00034 -0.00092 0.00084 -0.00008 2.07640 R32 2.08545 -0.00017 0.00028 -0.00050 -0.00022 2.08523 R33 2.07768 0.00014 -0.00005 0.00026 0.00021 2.07789 R34 2.07756 0.00011 -0.00074 0.00044 -0.00030 2.07726 R35 2.09095 -0.00003 -0.00020 -0.00007 -0.00027 2.09068 R36 2.86918 0.00018 0.00071 -0.00030 0.00041 2.86959 R37 2.08786 0.00000 0.00013 -0.00003 0.00010 2.08796 R38 2.09672 -0.00004 -0.00016 0.00005 -0.00011 2.09661 R39 2.07476 0.00012 0.00003 0.00015 0.00018 2.07494 R40 2.08447 -0.00001 0.00010 0.00004 0.00014 2.08461 A1 1.96606 0.00055 -0.00110 0.00083 -0.00080 1.96526 A2 1.86133 -0.00053 0.00214 -0.00220 -0.00009 1.86124 A3 1.82079 0.00065 -0.00709 0.00429 -0.00293 1.81786 A4 1.92700 -0.00064 -0.00957 -0.00325 -0.01309 1.91391 A5 1.91051 -0.00004 0.00044 0.00096 0.00140 1.91190 A6 1.87919 -0.00032 0.00125 0.00001 0.00126 1.88045 A7 1.93676 0.00030 -0.00387 0.00394 0.00007 1.93682 A8 1.96997 0.00025 -0.00077 -0.00075 -0.00153 1.96844 A9 2.01786 -0.00027 -0.00050 0.00039 -0.00010 2.01776 A10 1.85893 -0.00001 -0.00213 0.00310 0.00096 1.85989 A11 1.95216 -0.00002 0.00095 -0.00031 0.00065 1.95282 A12 1.94994 -0.00032 -0.00161 -0.00234 -0.00397 1.94598 A13 1.69360 0.00035 0.00444 0.00006 0.00450 1.69810 A14 1.89396 -0.00002 -0.00247 0.00035 -0.00212 1.89184 A15 1.94710 -0.00027 0.00033 -0.00159 -0.00127 1.94583 A16 1.87195 0.00027 -0.00129 0.00139 0.00009 1.87204 A17 1.91811 0.00001 -0.00009 0.00059 0.00049 1.91860 A18 1.89605 0.00007 -0.00024 0.00074 0.00050 1.89655 A19 1.91960 0.00016 -0.00029 0.00030 0.00000 1.91960 A20 1.90880 -0.00004 -0.00003 -0.00018 -0.00022 1.90859 A21 1.91574 -0.00012 0.00069 -0.00094 -0.00025 1.91550 A22 1.90533 -0.00007 -0.00004 -0.00049 -0.00054 1.90479 A23 1.96426 0.00013 -0.00146 0.00171 0.00025 1.96451 A24 1.85904 -0.00003 0.00126 -0.00043 0.00082 1.85986 A25 1.91888 -0.00001 -0.00028 -0.00015 -0.00044 1.91844 A26 1.91148 0.00017 0.00050 -0.00056 -0.00006 1.91142 A27 1.92510 -0.00032 0.00045 -0.00111 -0.00067 1.92443 A28 1.88225 0.00008 -0.00041 0.00054 0.00014 1.88238 A29 1.93397 -0.00023 0.00202 -0.00395 -0.00194 1.93203 A30 1.92367 0.00009 0.00233 -0.00102 0.00129 1.92497 A31 1.93854 -0.00007 -0.00159 0.00068 -0.00092 1.93763 A32 1.94303 -0.00029 0.00198 -0.00125 0.00072 1.94374 A33 1.87996 0.00057 -0.00497 0.00543 0.00046 1.88041 A34 1.84241 -0.00006 -0.00003 0.00050 0.00048 1.84289 A35 1.96102 -0.00004 0.00065 -0.00065 -0.00001 1.96101 A36 1.90574 0.00003 -0.00015 0.00023 0.00008 1.90582 A37 1.90434 -0.00003 0.00016 -0.00021 -0.00005 1.90429 A38 1.89633 -0.00001 -0.00045 0.00003 -0.00042 1.89592 A39 1.90876 0.00005 -0.00033 0.00056 0.00024 1.90900 A40 1.88620 -0.00000 0.00010 0.00006 0.00017 1.88636 A41 1.95976 0.00055 -0.00261 0.00104 -0.00157 1.95819 A42 1.86325 -0.00017 0.00115 -0.00195 -0.00080 1.86245 A43 1.96683 -0.00025 -0.00036 0.00039 0.00003 1.96685 A44 1.90088 -0.00016 0.00114 -0.00084 0.00030 1.90118 A45 1.89084 -0.00005 -0.00059 0.00199 0.00140 1.89224 A46 1.87968 0.00006 0.00154 -0.00084 0.00070 1.88038 A47 1.96887 -0.00021 -0.00136 -0.00029 -0.00167 1.96720 A48 1.90563 0.00011 -0.00080 0.00028 -0.00053 1.90511 A49 1.90353 0.00001 -0.00091 0.00048 -0.00042 1.90310 A50 1.93588 0.00008 -0.00148 0.00057 -0.00092 1.93496 A51 1.89666 0.00005 0.00381 -0.00071 0.00309 1.89975 A52 1.84917 -0.00003 0.00094 -0.00034 0.00060 1.84977 A53 1.91133 -0.00016 -0.00017 -0.00056 -0.00074 1.91060 A54 1.91020 0.00008 -0.00076 0.00062 -0.00014 1.91006 A55 1.91456 0.00012 -0.00121 0.00056 -0.00066 1.91391 A56 1.90655 0.00004 0.00013 0.00028 0.00041 1.90696 A57 1.90185 0.00004 -0.00013 0.00050 0.00037 1.90222 A58 1.91927 -0.00013 0.00214 -0.00140 0.00075 1.92002 A59 1.92982 -0.00029 0.00203 -0.00288 -0.00086 1.92896 A60 1.85807 0.00014 -0.00118 0.00150 0.00032 1.85839 A61 1.93131 -0.00003 0.00030 -0.00044 -0.00014 1.93117 A62 1.91969 0.00017 -0.00155 0.00164 0.00009 1.91978 A63 1.93230 0.00004 0.00093 -0.00047 0.00045 1.93275 A64 1.89083 -0.00002 -0.00068 0.00083 0.00015 1.89099 A65 1.91235 0.00042 0.00141 -0.00074 0.00066 1.91301 A66 1.91092 0.00002 -0.00259 0.00207 -0.00052 1.91040 A67 1.92524 -0.00023 0.00022 -0.00004 0.00018 1.92542 A68 1.94583 -0.00023 0.00154 -0.00116 0.00039 1.94622 A69 1.91408 -0.00006 -0.00085 0.00011 -0.00074 1.91334 A70 1.85487 0.00007 0.00022 -0.00021 0.00000 1.85487 A71 1.76430 -0.00040 -0.00076 0.00099 0.00019 1.76449 A72 1.60409 -0.00016 -0.00291 0.00289 -0.00034 1.60374 A73 1.83409 0.00059 -0.00287 0.01049 0.00771 1.84180 A74 1.66166 -0.00019 0.00130 -0.00042 0.00101 1.66267 D1 1.31447 -0.00010 -0.01513 -0.00467 -0.01997 1.29450 D2 -0.08794 0.00045 0.02668 0.00335 0.02997 -0.05797 D3 1.58604 0.00024 0.02704 0.00436 0.03140 1.61744 D4 -1.15818 -0.00002 -0.00758 -0.00101 -0.00839 -1.16657 D5 1.35883 -0.00009 0.00659 -0.00508 0.00110 1.35993 D6 -0.04706 0.00033 0.00740 0.00251 0.00985 -0.03721 D7 -1.20766 -0.00006 -0.02582 0.00115 -0.02456 -1.23222 D8 -3.04616 -0.00063 -0.02271 -0.00967 -0.03234 -3.07850 D9 1.09472 0.00012 -0.00209 0.00524 0.00315 1.09787 D10 -3.10069 0.00012 -0.00233 0.00581 0.00348 -3.09721 D11 -1.01627 0.00017 -0.00271 0.00584 0.00314 -1.01313 D12 -1.01232 -0.00003 0.00159 -0.00009 0.00149 -1.01083 D13 1.07545 -0.00003 0.00135 0.00049 0.00183 1.07728 D14 -3.12332 0.00002 0.00097 0.00051 0.00148 -3.12183 D15 3.05398 0.00054 0.00052 0.00223 0.00276 3.05674 D16 0.95910 0.00027 -0.00006 0.00221 0.00215 0.96125 D17 -1.07577 0.00021 -0.00014 0.00189 0.00175 -1.07402 D18 -1.15753 0.00031 -0.00003 0.00527 0.00524 -1.15229 D19 3.03077 0.00004 -0.00062 0.00524 0.00463 3.03540 D20 0.99590 -0.00003 -0.00069 0.00492 0.00423 1.00013 D21 -1.81507 0.00003 -0.00486 0.00759 0.00273 -1.81234 D22 2.32904 0.00004 -0.00601 0.00816 0.00216 2.33119 D23 0.29376 0.00008 -0.00487 0.00722 0.00235 0.29611 D24 2.37765 0.00010 -0.00391 0.00410 0.00019 2.37784 D25 0.23857 0.00011 -0.00506 0.00468 -0.00038 0.23819 D26 -1.79671 0.00015 -0.00392 0.00374 -0.00018 -1.79689 D27 -1.76083 -0.00043 0.00681 -0.00388 0.00293 -1.75790 D28 2.36370 0.00004 0.00128 0.00118 0.00246 2.36615 D29 0.32806 0.00009 0.00084 0.00078 0.00162 0.32969 D30 2.24370 -0.00038 0.00665 -0.00306 0.00358 2.24728 D31 0.08504 0.00008 0.00112 0.00200 0.00312 0.08816 D32 -1.95059 0.00014 0.00068 0.00160 0.00228 -1.94831 D33 0.38516 -0.00067 0.00280 -0.00513 -0.00233 0.38283 D34 -1.77350 -0.00021 -0.00273 -0.00006 -0.00280 -1.77629 D35 2.47406 -0.00016 -0.00317 -0.00047 -0.00364 2.47042 D36 -1.27519 0.00006 0.00085 0.00127 0.00213 -1.27306 D37 0.83001 0.00004 0.00061 0.00104 0.00165 0.83166 D38 2.88807 0.00004 0.00073 0.00113 0.00187 2.88993 D39 1.03613 -0.00012 0.00033 0.00084 0.00117 1.03730 D40 3.14133 -0.00013 0.00008 0.00061 0.00070 -3.14116 D41 -1.08380 -0.00014 0.00021 0.00070 0.00091 -1.08289 D42 2.91355 0.00012 0.00533 -0.00054 0.00479 2.91833 D43 -1.26444 0.00010 0.00508 -0.00076 0.00431 -1.26013 D44 0.79362 0.00010 0.00521 -0.00068 0.00453 0.79814 D45 -1.07742 -0.00015 -0.00048 -0.00249 -0.00297 -1.08039 D46 3.12377 -0.00017 -0.00112 -0.00081 -0.00193 3.12184 D47 1.06369 0.00001 -0.00353 0.00123 -0.00230 1.06139 D48 2.91862 -0.00024 0.00017 -0.00146 -0.00128 2.91734 D49 0.83663 -0.00026 -0.00047 0.00022 -0.00024 0.83638 D50 -1.22345 -0.00008 -0.00288 0.00226 -0.00061 -1.22407 D51 0.87961 -0.00005 -0.00058 0.00126 0.00067 0.88028 D52 -1.20239 -0.00007 -0.00123 0.00294 0.00171 -1.20068 D53 3.02072 0.00011 -0.00364 0.00498 0.00134 3.02206 D54 3.11867 -0.00042 0.00230 -0.00182 0.00061 3.11928 D55 -1.53451 -0.00057 -0.00068 0.00219 0.00137 -1.53314 D56 -1.00603 -0.00031 -0.00113 -0.00211 -0.00310 -1.00912 D57 0.62398 -0.00046 -0.00411 0.00190 -0.00234 0.62164 D58 1.03474 -0.00026 0.00166 -0.00323 -0.00143 1.03331 D59 2.66475 -0.00042 -0.00131 0.00078 -0.00067 2.66407 D60 -1.89938 0.00009 -0.00377 0.00254 -0.00123 -1.90061 D61 2.22296 0.00005 -0.00030 0.00180 0.00151 2.22447 D62 0.20981 0.00003 -0.00048 0.00178 0.00131 0.21112 D63 2.32521 -0.00007 -0.00082 0.00155 0.00073 2.32594 D64 0.16437 -0.00010 0.00265 0.00081 0.00346 0.16783 D65 -1.84879 -0.00013 0.00247 0.00079 0.00326 -1.84553 D66 0.96512 0.00013 -0.00022 0.00241 0.00219 0.96730 D67 3.05467 0.00013 -0.00062 0.00278 0.00216 3.05683 D68 -1.12135 0.00010 0.00079 0.00180 0.00258 -1.11877 D69 3.07091 -0.00005 -0.00197 0.00151 -0.00046 3.07045 D70 -1.12272 -0.00005 -0.00238 0.00189 -0.00049 -1.12321 D71 0.98444 -0.00008 -0.00097 0.00090 -0.00006 0.98437 D72 -1.13027 0.00019 -0.00515 0.00591 0.00076 -1.12952 D73 3.06816 0.00007 -0.00370 0.00463 0.00093 3.06909 D74 1.01715 0.00003 -0.00236 0.00300 0.00064 1.01780 D75 3.08114 0.00021 -0.00152 0.00552 0.00400 3.08514 D76 0.99639 0.00009 -0.00007 0.00424 0.00418 1.00056 D77 -1.05462 0.00004 0.00127 0.00262 0.00388 -1.05073 D78 -0.87989 0.00003 0.00017 -0.00134 -0.00117 -0.88106 D79 1.26761 -0.00022 0.00596 -0.00636 -0.00039 1.26723 D80 -3.00355 -0.00011 0.00411 -0.00326 0.00085 -3.00271 D81 1.18440 0.00018 0.00116 -0.00118 -0.00002 1.18438 D82 -2.95128 -0.00007 0.00696 -0.00620 0.00076 -2.95051 D83 -0.93926 0.00004 0.00510 -0.00310 0.00200 -0.93726 D84 -3.02986 0.00019 0.00125 -0.00154 -0.00029 -3.03014 D85 -0.88235 -0.00006 0.00704 -0.00655 0.00049 -0.88185 D86 1.12967 0.00005 0.00519 -0.00346 0.00173 1.13140 D87 -0.93892 -0.00017 0.00294 -0.00260 0.00034 -0.93858 D88 1.20513 -0.00012 -0.00022 -0.00202 -0.00223 1.20289 D89 -3.05202 -0.00008 0.00233 -0.00252 -0.00019 -3.05222 D90 1.12091 -0.00014 0.00353 -0.00493 -0.00140 1.11951 D91 -3.01822 -0.00009 0.00037 -0.00435 -0.00398 -3.02220 D92 -0.99219 -0.00006 0.00292 -0.00486 -0.00193 -0.99412 D93 -3.12237 -0.00019 0.00566 -0.00529 0.00037 -3.12200 D94 -0.97832 -0.00014 0.00250 -0.00471 -0.00220 -0.98052 D95 1.04771 -0.00011 0.00505 -0.00521 -0.00016 1.04755 D96 -0.86771 -0.00018 0.00163 -0.00561 -0.00398 -0.87169 D97 1.25046 -0.00002 0.00033 -0.00427 -0.00393 1.24652 D98 -2.98329 -0.00012 0.00100 -0.00516 -0.00416 -2.98745 D99 1.17946 -0.00008 0.00046 -0.00451 -0.00405 1.17541 D100 -2.98556 0.00007 -0.00084 -0.00317 -0.00400 -2.98956 D101 -0.93612 -0.00002 -0.00017 -0.00406 -0.00423 -0.94035 D102 -3.01457 0.00003 -0.00080 -0.00272 -0.00352 -3.01809 D103 -0.89640 0.00018 -0.00209 -0.00138 -0.00347 -0.89987 D104 1.15304 0.00009 -0.00142 -0.00227 -0.00370 1.14934 Item Value Threshold Converged? Maximum Force 0.000933 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.112090 0.001800 NO RMS Displacement 0.015031 0.001200 NO Predicted change in Energy=-5.929054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.060544 -1.781215 -0.335168 2 16 0 -2.885286 -1.348882 0.459456 3 16 0 -2.615947 1.621583 -0.848194 4 16 0 -1.237425 1.255359 0.539113 5 7 0 1.676220 1.531846 -0.482531 6 7 0 1.549655 -0.264125 1.765910 7 7 0 1.894551 -1.217371 -0.993312 8 6 0 1.116655 2.660835 -1.269646 9 6 0 2.020753 2.002734 0.889220 10 6 0 2.496317 0.859646 1.803876 11 6 0 0.659306 -0.293047 2.923513 12 6 0 2.137058 -1.577239 1.496448 13 6 0 2.811281 -1.638426 0.123579 14 6 0 1.538306 -2.419974 -1.784966 15 6 0 2.564837 -0.261986 -1.918406 16 6 0 2.891899 1.034783 -1.199153 17 1 0 1.879582 3.454824 -1.385465 18 1 0 0.824859 2.286813 -2.264379 19 1 0 0.232900 3.067270 -0.765270 20 1 0 1.103144 2.452249 1.307383 21 1 0 2.793466 2.796803 0.833279 22 1 0 3.506423 0.517841 1.527071 23 1 0 2.590177 1.265282 2.829720 24 1 0 1.181665 -0.614848 3.850999 25 1 0 0.242598 0.714765 3.085614 26 1 0 -0.179360 -0.981709 2.717499 27 1 0 1.307330 -2.307977 1.521552 28 1 0 2.880863 -1.881713 2.267679 29 1 0 3.714960 -1.013702 0.103189 30 1 0 3.151977 -2.671700 -0.060518 31 1 0 1.105372 -3.181342 -1.120177 32 1 0 0.800484 -2.147150 -2.552760 33 1 0 2.446454 -2.833570 -2.262663 34 1 0 1.851840 -0.068842 -2.740074 35 1 0 3.481527 -0.713613 -2.350441 36 1 0 3.711054 0.900939 -0.480337 37 1 0 3.240236 1.785412 -1.928614 38 16 0 -3.843965 -0.214429 -0.887505 39 28 0 0.315900 -0.053177 -0.291103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.036670 0.000000 3 S 3.776441 3.256709 0.000000 4 S 3.164875 3.082833 1.989739 0.000000 5 N 4.299764 5.476612 4.308649 3.099924 0.000000 6 N 3.678210 4.748919 5.267036 3.403186 2.880454 7 N 3.079556 4.997467 5.331539 4.274575 2.804774 8 C 5.034407 5.923103 3.897432 3.284610 1.485691 9 C 5.031082 5.957117 4.966172 3.361081 1.490684 10 C 4.919442 5.970487 5.809411 3.961949 2.520331 11 C 3.973856 4.444153 5.349660 3.417677 3.995684 12 C 3.690675 5.133365 6.190384 4.508573 3.714181 13 C 3.901521 5.713801 6.405216 4.993864 3.421455 14 C 3.043674 5.074726 5.871076 5.158885 4.163200 15 C 4.237698 6.044784 5.615487 4.774822 2.463576 16 C 4.929312 6.465966 5.550123 4.485704 1.496160 17 H 6.096193 7.013080 4.884589 4.272865 2.134125 18 H 4.881132 5.865384 3.779848 3.629942 2.114183 19 H 5.036447 5.543053 3.195750 2.673255 2.126180 20 H 5.030083 5.574509 4.378144 2.738804 2.092690 21 H 6.097287 7.040929 5.785347 4.325583 2.140026 22 H 5.441579 6.743768 6.659095 4.901438 2.901095 23 H 5.711867 6.514038 6.384177 4.460663 3.446357 24 H 4.889981 5.346164 6.442507 4.507578 4.861313 25 H 4.430558 4.575916 4.946558 2.994558 3.931228 26 H 3.276350 3.543389 5.042643 3.296868 4.472285 27 H 3.054786 4.430118 6.037320 4.487575 4.347030 28 H 4.724363 6.066470 7.224726 5.457972 4.546120 29 H 4.856611 6.618347 6.923166 5.464868 3.313509 30 H 4.314363 6.202319 7.233371 5.920151 4.475014 31 H 2.695883 4.666744 6.081963 5.284529 4.790261 32 H 2.918056 4.826550 5.364783 5.028898 4.311354 33 H 4.137841 6.167795 6.890357 6.175779 4.776922 34 H 4.147020 5.857974 5.137886 4.695757 2.773003 35 H 5.082471 6.988233 6.699930 5.873234 3.433701 36 H 5.475689 7.032539 6.378525 5.064813 2.130398 37 H 5.810044 7.283454 5.957267 5.140047 2.145134 38 S 3.241501 2.005082 2.209189 3.315051 5.803958 39 Ni 2.209673 3.534089 3.422118 2.194161 2.097478 6 7 8 9 10 6 N 0.000000 7 N 2.939546 0.000000 8 C 4.237626 3.965093 0.000000 9 C 2.475715 3.732148 2.431294 0.000000 10 C 1.469853 3.535587 3.820247 1.539289 0.000000 11 C 1.460686 4.209717 5.149482 3.355965 2.440675 12 C 1.463531 2.527294 5.162729 3.632969 2.482335 13 C 2.485488 1.505033 4.826642 3.803838 3.027038 14 C 4.154098 1.483200 5.124252 5.190797 4.955146 15 C 3.821620 1.489242 3.325808 3.647978 3.888204 16 C 3.504337 2.471694 2.408424 2.461123 3.034031 17 H 4.885754 4.688647 1.107200 2.702348 4.157789 18 H 4.824504 3.878035 1.102057 3.384678 4.623989 19 H 4.386218 4.601221 1.095722 2.658381 4.073963 20 H 2.790753 4.402911 2.585492 1.104052 2.173435 21 H 3.433095 4.500896 2.693042 1.109396 2.186992 22 H 2.120720 3.458528 4.257352 2.195218 1.101711 23 H 2.133884 4.611185 4.574236 2.152585 1.107116 24 H 2.146165 4.933416 6.079090 4.040785 2.844847 25 H 2.099582 4.806218 4.849686 3.105615 2.596746 26 H 2.099987 4.257553 5.553837 4.134006 3.374099 27 H 2.072623 2.803353 5.702301 4.414867 3.395178 28 H 2.154177 3.471055 6.021614 4.210566 2.806784 29 H 2.831086 2.134873 4.705113 3.547826 2.808355 30 H 3.420481 2.136889 5.834419 4.902245 4.046758 31 H 4.127595 2.120397 5.844099 5.634735 5.178262 32 H 4.770529 2.119753 4.986288 5.527913 5.558502 33 H 4.861656 2.127898 5.739594 5.788387 5.493548 34 H 4.520325 2.090961 3.186502 4.182312 4.682405 35 H 4.569301 2.148037 4.260004 4.473008 4.550179 36 H 3.327858 2.837263 3.232824 2.438597 2.587454 37 H 4.550623 3.420872 2.389603 3.078077 3.916879 38 S 6.011175 5.826462 5.746384 6.516708 6.971108 39 Ni 2.407894 2.083407 2.994097 2.920010 3.158544 11 12 13 14 15 11 C 0.000000 12 C 2.422688 0.000000 13 C 3.778977 1.530715 0.000000 14 C 5.240824 3.440404 2.423598 0.000000 15 C 5.203479 3.684306 2.474879 2.393425 0.000000 16 C 4.872780 3.828670 2.983650 3.756426 1.518520 17 H 5.839769 5.804600 5.393188 5.898247 3.816841 18 H 5.796318 5.549467 5.005568 4.784630 3.105414 19 H 5.008061 5.505693 5.438904 5.731815 4.225114 20 H 3.216445 4.164312 4.588327 5.787101 4.461987 21 H 4.297778 4.472461 4.491686 5.970376 4.120707 22 H 3.273174 2.503090 2.665051 4.844980 3.655957 23 H 2.483032 3.172201 3.975374 5.998572 4.987773 24 H 1.112046 2.717147 4.194880 5.928725 5.943375 25 H 1.102546 3.371604 4.572667 5.935318 5.602414 26 H 1.104563 2.685408 4.012933 5.029033 5.435092 27 H 2.538774 1.105919 2.159744 3.316467 4.195320 28 H 2.808789 1.113889 2.158980 4.303036 4.499633 29 H 4.220260 2.179110 1.098786 3.206330 2.444321 30 H 4.558052 2.156860 1.103458 2.375083 3.098903 31 H 4.989254 3.237938 2.614889 1.099572 3.360037 32 H 5.783355 4.302012 3.385985 1.099237 2.658795 33 H 6.045211 3.975551 2.693626 1.106341 2.597224 34 H 5.792117 4.506076 3.403619 2.557020 1.104901 35 H 5.996365 4.165573 2.724938 2.647175 1.109478 36 H 4.724930 3.539281 2.760920 4.177482 2.175833 37 H 5.875741 4.924985 4.014744 4.538995 2.155947 38 S 5.899957 6.581270 6.880578 5.885466 6.491360 39 Ni 3.241793 2.972326 2.985281 3.054117 2.783780 16 17 18 19 20 16 C 0.000000 17 H 2.629848 0.000000 18 H 2.641011 1.802548 0.000000 19 H 3.374838 1.801777 1.790769 0.000000 20 H 3.389923 2.976481 3.586404 2.330551 0.000000 21 H 2.691688 2.488172 3.705534 3.030678 1.789045 22 H 2.842036 4.444699 4.969420 4.740292 3.092887 23 H 4.046725 4.802793 5.487231 4.661316 2.436733 24 H 5.581239 6.668574 6.778259 5.980643 3.985377 25 H 5.047815 5.493467 5.606495 4.512614 2.630873 26 H 5.370199 6.384072 6.042416 5.356666 3.927507 27 H 4.592074 6.479823 5.973118 5.939465 4.769414 28 H 4.530452 6.544207 6.491787 6.379884 4.781807 29 H 2.563165 5.054941 4.985124 5.434454 4.503830 30 H 3.886148 6.395996 5.904178 6.477149 5.685395 31 H 4.579697 6.686440 5.593621 6.319202 6.134362 32 H 4.041159 5.823156 4.443398 5.541430 6.012219 33 H 4.036537 6.374537 5.371024 6.477802 6.518404 34 H 2.161977 3.775177 2.613444 4.044257 4.826837 35 H 2.174859 4.568728 4.008472 5.230814 5.390646 36 H 1.098010 3.270455 3.665184 4.107521 3.521888 37 H 1.103130 2.221110 2.489616 3.469957 3.934910 38 S 6.857807 6.816918 5.472651 5.235009 6.033456 39 Ni 2.940065 3.993595 3.102968 3.157359 3.074422 21 22 23 24 25 21 H 0.000000 22 H 2.486629 0.000000 23 H 2.524413 1.759281 0.000000 24 H 4.831553 3.476798 2.561602 0.000000 25 H 3.989339 3.622208 2.424804 1.798758 0.000000 26 H 5.163829 4.153405 3.568178 1.808812 1.786500 27 H 5.361073 3.580683 4.015617 2.882500 3.566078 28 H 4.894246 2.587988 3.209978 2.645586 3.790931 29 H 3.987747 2.101559 3.727315 4.541228 4.892827 30 H 5.552650 3.580396 4.916189 4.838671 5.461756 31 H 6.511825 5.143629 6.130154 5.595115 5.797647 32 H 6.315054 5.573984 6.619575 6.595558 6.347681 33 H 6.434778 5.168904 6.538624 6.625654 6.786143 34 H 4.676262 4.614148 5.774740 6.647518 6.094451 35 H 4.788790 4.068439 5.616457 6.614906 6.487034 36 H 2.482307 2.053855 3.513628 5.239837 4.978037 37 H 2.974990 3.690441 4.830616 6.588088 5.939243 38 S 7.488933 7.771397 7.576641 6.918867 5.774866 39 Ni 3.940172 3.716350 4.080466 4.268728 3.463716 26 27 28 29 30 26 H 0.000000 27 H 2.323688 0.000000 28 H 3.221384 1.792879 0.000000 29 H 4.690562 3.079543 2.476727 0.000000 30 H 4.655239 2.457226 2.473476 1.758609 0.000000 31 H 4.606156 2.789675 4.039675 3.606277 2.360340 32 H 5.485798 4.108866 5.256907 4.102796 3.466402 33 H 5.926745 3.986745 4.649596 3.243190 2.318061 34 H 5.894421 4.844757 5.424295 3.528189 3.955406 35 H 6.257634 4.718205 4.801280 2.482910 3.030916 36 H 5.376415 4.481360 3.997994 2.001592 3.640407 37 H 6.398200 5.691714 5.584428 3.491222 4.833572 38 S 5.197509 6.059896 7.613038 7.665354 7.460918 39 Ni 3.187340 3.058231 4.058318 3.554108 3.866932 31 32 33 34 35 31 H 0.000000 32 H 1.792987 0.000000 33 H 1.795751 1.806805 0.000000 34 H 3.587329 2.336621 2.867962 0.000000 35 H 3.639965 3.046958 2.360784 1.795389 0.000000 36 H 4.885079 4.696510 4.326946 3.082785 2.481280 37 H 5.466248 4.669796 4.698582 2.454459 2.545837 38 S 5.775175 5.299000 6.951283 5.991278 7.486802 39 Ni 3.331072 3.120038 4.019564 2.890816 3.833829 36 37 38 39 36 H 0.000000 37 H 1.761099 0.000000 38 S 7.647754 7.434325 0.000000 39 Ni 3.531745 3.822774 4.205493 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.147014 -1.723099 -0.296573 2 16 0 -2.896251 -1.337649 0.672768 3 16 0 -2.696929 1.717781 -0.436634 4 16 0 -1.215549 1.243405 0.804149 5 7 0 1.609325 1.574337 -0.428776 6 7 0 1.642607 -0.378615 1.688271 7 7 0 1.752024 -1.132109 -1.150955 8 6 0 1.001946 2.760833 -1.084976 9 6 0 2.069167 1.942619 0.940550 10 6 0 2.602944 0.733380 1.729368 11 6 0 0.848283 -0.485431 2.909436 12 6 0 2.190216 -1.672554 1.278679 13 6 0 2.750660 -1.638664 -0.145344 14 6 0 1.318351 -2.272033 -1.994983 15 6 0 2.357132 -0.116669 -2.056808 16 6 0 2.757031 1.122593 -1.275647 17 1 0 1.762711 3.556210 -1.205398 18 1 0 0.626273 2.461571 -2.076865 19 1 0 0.166819 3.135402 -0.482591 20 1 0 1.193870 2.366603 1.463066 21 1 0 2.844519 2.733685 0.878863 22 1 0 3.583156 0.406011 1.347556 23 1 0 2.784239 1.063193 2.770550 24 1 0 1.439798 -0.876774 3.765945 25 1 0 0.458395 0.510678 3.176574 26 1 0 -0.012647 -1.152010 2.723615 27 1 0 1.356328 -2.397862 1.318879 28 1 0 2.990042 -2.036741 1.963073 29 1 0 3.657334 -1.019906 -0.194459 30 1 0 3.062703 -2.658090 -0.429985 31 1 0 0.931175 -3.076673 -1.353338 32 1 0 0.524379 -1.939700 -2.678711 33 1 0 2.179855 -2.655830 -2.573343 34 1 0 1.582579 0.139929 -2.801812 35 1 0 3.230368 -0.541752 -2.593190 36 1 0 3.629816 0.931893 -0.637285 37 1 0 3.054542 1.921740 -1.975468 38 16 0 -3.946520 -0.102677 -0.507119 39 28 0 0.249567 -0.011625 -0.241162 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4085457 0.2192889 0.2000885 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3067.5166079504 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54514 LenP2D= 113144. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 4.96D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 0.003181 -0.002186 -0.001136 Ang= 0.46 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+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 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. Inv3: Mode=1 IEnd= 20656128. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1612 306. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1005. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 1061 248. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 5 DX= 1.49D-01 DF= -6.11D-07 DXR= 5.84D-02 DFR= 3.42D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Restarting incremental Fock formation. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 2 DX= 2.21D-03 DF= -4.68D-10 DXR= 7.33D-03 DFR= 5.37D-05 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=4.34D-05 Max=3.92D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.32D-05 Max=2.02D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.79D-05 Max=5.41D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.86D-05 Max=4.30D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.06D-05 Max=2.88D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.05D-05 Max=9.55D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.13D-06 Max=1.09D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.96D-06 Max=2.25D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.27D-06 Max=1.86D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.48D-06 Max=1.22D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.99D-07 Max=7.55D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.54D-07 Max=1.90D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.58D-07 Max=1.89D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.36D-07 Max=5.70D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.63D-08 Max=5.72D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.99D-08 Max=4.33D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.13D-08 Max=1.74D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.68D-08 Max=1.19D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=7.96D-09 Max=3.59D-07 NDo= 1 Linear equations converged to 4.135D-08 4.135D-07 after 18 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -4.14D-05 DF= 0.00D+00 DXR= 4.14D-05 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.41D-07 Max=4.27D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.05D-07 Max=2.98D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.22D-07 Max=4.01D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.46D-07 Max=1.63D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.05D-07 Max=7.61D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.30D-08 Max=4.32D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.49D-08 Max=2.91D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.05D-08 Max=1.53D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.40D-09 Max=2.95D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.76D-09 Max=1.74D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.68D-09 Max=9.84D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.29D-10 Max=3.74D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.69D-10 Max=2.09D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.39D-10 Max=2.15D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.54D-10 Max=8.96D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.06D-11 Max=6.32D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=5.26D-11 Max=3.64D-09 NDo= 1 Linear equations converged to 3.897D-10 3.897D-09 after 17 iterations. Error on total polarization charges = 0.02165 SCF Done: E(RMN15L) = -4018.69400952 a.u. after 12 cycles Convg = 0.2982D-09 65 Fock formations. S**2 = 0.0000 -V/T = 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54514 LenP2D= 113144. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000364832 0.000441669 0.000459728 2 16 0.000988481 -0.000770904 0.000410187 3 16 0.000036247 -0.000107641 0.000461985 4 16 0.000170853 -0.000767113 -0.000414069 5 7 0.000106512 -0.000128737 0.000596159 6 7 0.000285667 0.000077811 -0.000774556 7 7 -0.000154397 -0.000356150 -0.000190548 8 6 0.000177915 -0.000293302 -0.000037157 9 6 0.000016406 0.000091469 -0.000434101 10 6 -0.000100870 0.000447495 0.000726490 11 6 -0.000128467 -0.000046908 0.000042966 12 6 -0.000131994 0.000225412 -0.000355058 13 6 -0.000067155 -0.000000832 -0.000004485 14 6 -0.000001110 0.000290125 0.000376255 15 6 -0.000227410 0.000204445 -0.000104963 16 6 -0.000218794 0.000018091 -0.000031709 17 1 0.000012472 0.000016007 0.000002852 18 1 -0.000041754 -0.000004983 0.000020913 19 1 0.000101495 0.000117368 -0.000006398 20 1 0.000096858 -0.000085841 -0.000096166 21 1 0.000142451 -0.000030871 0.000032616 22 1 -0.000218950 0.000001280 -0.000095313 23 1 0.000199604 -0.000202936 0.000039902 24 1 0.000036320 0.000046349 -0.000034480 25 1 0.000032589 0.000007157 -0.000006798 26 1 -0.000014893 -0.000009970 -0.000033904 27 1 -0.000088414 0.000067150 0.000118787 28 1 0.000053486 -0.000166148 0.000160194 29 1 0.000302196 0.000115022 -0.000051164 30 1 0.000023818 0.000138611 0.000304867 31 1 -0.000150733 -0.000029631 0.000106501 32 1 -0.000030235 -0.000054295 -0.000227986 33 1 -0.000074142 -0.000061830 -0.000106850 34 1 0.000034752 0.000001650 0.000014154 35 1 0.000007226 -0.000053499 0.000118283 36 1 0.000041806 -0.000132749 -0.000221717 37 1 -0.000073675 0.000137940 0.000136511 38 16 -0.000424585 0.000512080 -0.001075409 39 28 -0.000354745 0.000347210 0.000173480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001075409 RMS 0.000274984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001011570 RMS 0.000238858 Search for a local minimum. Step number 16 out of a maximum of 228 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= -6.63D-05 DEPred=-5.93D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 7.33D-02 DXNew= 1.4071D+00 2.1998D-01 Trust test= 1.12D+00 RLast= 7.33D-02 DXMaxT set to 8.37D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 1 0 -1 0 Eigenvalues --- 0.00312 0.00509 0.00644 0.00654 0.00703 Eigenvalues --- 0.00740 0.00841 0.01557 0.01828 0.02019 Eigenvalues --- 0.02109 0.02826 0.03083 0.03279 0.03668 Eigenvalues --- 0.03703 0.04248 0.04695 0.04773 0.04884 Eigenvalues --- 0.05057 0.05254 0.05463 0.05555 0.05648 Eigenvalues --- 0.05842 0.06053 0.06161 0.06278 0.06475 Eigenvalues --- 0.07063 0.07363 0.07408 0.07486 0.07550 Eigenvalues --- 0.07602 0.07921 0.08169 0.08344 0.08854 Eigenvalues --- 0.09065 0.09197 0.09305 0.09392 0.09484 Eigenvalues --- 0.09883 0.10465 0.11213 0.11504 0.13024 Eigenvalues --- 0.13362 0.14493 0.14647 0.15691 0.15783 Eigenvalues --- 0.15958 0.15992 0.15997 0.16002 0.16004 Eigenvalues --- 0.16033 0.16090 0.16129 0.16894 0.17146 Eigenvalues --- 0.17639 0.18104 0.18523 0.19706 0.21735 Eigenvalues --- 0.22596 0.23613 0.27049 0.28069 0.28869 Eigenvalues --- 0.29150 0.29621 0.30468 0.30674 0.32423 Eigenvalues --- 0.32591 0.32664 0.32705 0.32785 0.32875 Eigenvalues --- 0.32941 0.32983 0.33061 0.33147 0.33184 Eigenvalues --- 0.33235 0.33258 0.33310 0.33431 0.33436 Eigenvalues --- 0.33486 0.33543 0.33564 0.33744 0.33822 Eigenvalues --- 0.33903 0.34021 0.34142 0.34779 0.35102 Eigenvalues --- 0.35703 0.36135 0.36637 0.38714 0.84639 Eigenvalues --- 1.20613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 RFO step: Lambda=-1.01446089D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.35420 0.08889 -0.14441 -0.27824 -0.09174 RFO-DIIS coefs: 0.07130 Iteration 1 RMS(Cart)= 0.01389451 RMS(Int)= 0.00018420 Iteration 2 RMS(Cart)= 0.00019125 RMS(Int)= 0.00007496 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84875 -0.00078 0.00475 -0.00406 0.00072 3.84947 R2 4.17568 -0.00025 0.00452 -0.00151 0.00296 4.17863 R3 3.78906 0.00101 -0.00807 0.00610 -0.00191 3.78715 R4 3.76006 -0.00017 0.00038 -0.00015 0.00020 3.76026 R5 4.17476 -0.00003 0.00880 -0.00487 0.00399 4.17875 R6 4.14636 -0.00067 0.00067 -0.00506 -0.00446 4.14190 R7 2.80755 -0.00021 -0.00033 -0.00028 -0.00061 2.80694 R8 2.81698 -0.00039 -0.00057 -0.00043 -0.00100 2.81598 R9 2.82733 -0.00024 0.00001 -0.00022 -0.00021 2.82712 R10 2.77762 0.00013 0.00072 -0.00034 0.00038 2.77800 R11 2.76030 0.00002 0.00054 0.00008 0.00062 2.76092 R12 2.76567 -0.00044 0.00118 -0.00044 0.00075 2.76642 R13 4.55026 -0.00006 -0.00990 -0.00056 -0.01046 4.53980 R14 2.84410 0.00031 0.00049 0.00081 0.00130 2.84540 R15 2.80284 -0.00013 0.00111 -0.00050 0.00061 2.80345 R16 2.81426 0.00001 0.00068 0.00008 0.00076 2.81502 R17 2.09230 0.00002 -0.00001 0.00007 0.00006 2.09237 R18 2.08259 -0.00001 0.00019 -0.00002 0.00016 2.08275 R19 2.07061 -0.00004 0.00002 -0.00000 0.00001 2.07063 R20 2.90883 -0.00027 0.00026 -0.00005 0.00021 2.90904 R21 2.08636 -0.00015 -0.00003 -0.00008 -0.00011 2.08625 R22 2.09646 0.00008 -0.00008 0.00009 0.00001 2.09647 R23 2.08193 -0.00018 0.00018 -0.00046 -0.00028 2.08165 R24 2.09215 -0.00002 0.00013 -0.00009 0.00004 2.09218 R25 2.10146 -0.00003 -0.00011 -0.00002 -0.00013 2.10133 R26 2.08351 -0.00001 0.00017 -0.00001 0.00016 2.08367 R27 2.08732 0.00003 -0.00007 0.00007 -0.00000 2.08732 R28 2.89263 -0.00031 -0.00026 0.00002 -0.00023 2.89240 R29 2.08988 0.00003 0.00018 0.00003 0.00021 2.09010 R30 2.10494 0.00019 -0.00078 0.00059 -0.00019 2.10476 R31 2.07640 0.00031 -0.00062 0.00069 0.00006 2.07647 R32 2.08523 -0.00017 0.00007 -0.00042 -0.00035 2.08488 R33 2.07789 0.00014 0.00015 0.00010 0.00026 2.07815 R34 2.07726 0.00017 -0.00060 0.00049 -0.00010 2.07715 R35 2.09068 0.00001 -0.00023 -0.00001 -0.00024 2.09044 R36 2.86959 -0.00003 0.00062 -0.00024 0.00038 2.86996 R37 2.08796 -0.00003 0.00015 -0.00013 0.00001 2.08797 R38 2.09661 -0.00002 -0.00013 -0.00001 -0.00014 2.09647 R39 2.07494 -0.00010 0.00012 -0.00025 -0.00013 2.07481 R40 2.08461 -0.00002 0.00019 -0.00005 0.00015 2.08476 A1 1.96526 0.00063 -0.00091 0.00296 0.00142 1.96668 A2 1.86124 -0.00036 0.00162 -0.00278 -0.00119 1.86005 A3 1.81786 0.00048 -0.00500 0.00345 -0.00172 1.81613 A4 1.91391 -0.00001 -0.01350 0.00558 -0.00825 1.90566 A5 1.91190 -0.00015 0.00137 -0.00056 0.00081 1.91271 A6 1.88045 -0.00048 0.00195 -0.00202 -0.00007 1.88038 A7 1.93682 0.00064 -0.00242 0.00189 -0.00054 1.93629 A8 1.96844 -0.00006 -0.00162 -0.00028 -0.00190 1.96654 A9 2.01776 0.00008 -0.00044 -0.00007 -0.00052 2.01724 A10 1.85989 0.00031 0.00087 0.00300 0.00385 1.86374 A11 1.95282 -0.00005 0.00034 -0.00036 -0.00001 1.95280 A12 1.94598 0.00014 -0.00348 0.00013 -0.00336 1.94262 A13 1.69810 -0.00043 0.00501 -0.00244 0.00258 1.70068 A14 1.89184 0.00019 -0.00348 0.00169 -0.00180 1.89005 A15 1.94583 -0.00024 -0.00014 0.00078 0.00062 1.94645 A16 1.87204 0.00017 -0.00070 0.00096 0.00025 1.87229 A17 1.91860 -0.00004 0.00033 -0.00003 0.00029 1.91890 A18 1.89655 0.00002 0.00021 0.00029 0.00050 1.89705 A19 1.91960 0.00010 -0.00018 0.00014 -0.00004 1.91956 A20 1.90859 0.00002 -0.00022 0.00018 -0.00004 1.90855 A21 1.91550 -0.00008 0.00021 -0.00061 -0.00040 1.91510 A22 1.90479 -0.00000 -0.00035 0.00004 -0.00032 1.90448 A23 1.96451 -0.00011 -0.00169 0.00011 -0.00158 1.96294 A24 1.85986 -0.00020 0.00116 -0.00075 0.00040 1.86026 A25 1.91844 0.00029 0.00016 0.00035 0.00051 1.91894 A26 1.91142 0.00011 0.00034 -0.00038 -0.00004 1.91138 A27 1.92443 -0.00011 0.00014 0.00004 0.00018 1.92461 A28 1.88238 0.00003 -0.00002 0.00063 0.00062 1.88300 A29 1.93203 0.00022 -0.00024 -0.00095 -0.00120 1.93083 A30 1.92497 -0.00034 0.00202 -0.00195 0.00007 1.92504 A31 1.93763 0.00013 -0.00129 0.00116 -0.00014 1.93748 A32 1.94374 -0.00008 0.00163 -0.00180 -0.00017 1.94358 A33 1.88041 0.00006 -0.00260 0.00394 0.00133 1.88174 A34 1.84289 0.00001 0.00040 -0.00020 0.00021 1.84310 A35 1.96101 -0.00005 0.00029 -0.00042 -0.00013 1.96089 A36 1.90582 -0.00003 -0.00007 0.00000 -0.00007 1.90575 A37 1.90429 -0.00002 0.00009 -0.00014 -0.00004 1.90424 A38 1.89592 0.00002 -0.00049 0.00010 -0.00039 1.89552 A39 1.90900 0.00005 -0.00003 0.00041 0.00037 1.90937 A40 1.88636 0.00003 0.00021 0.00007 0.00028 1.88664 A41 1.95819 0.00018 -0.00248 0.00101 -0.00147 1.95673 A42 1.86245 -0.00018 0.00007 -0.00080 -0.00073 1.86173 A43 1.96685 0.00001 -0.00032 0.00051 0.00020 1.96705 A44 1.90118 -0.00017 0.00097 -0.00015 0.00082 1.90200 A45 1.89224 0.00015 0.00056 0.00035 0.00091 1.89314 A46 1.88038 -0.00001 0.00140 -0.00106 0.00034 1.88073 A47 1.96720 -0.00065 -0.00186 -0.00020 -0.00207 1.96513 A48 1.90511 0.00016 -0.00056 0.00085 0.00028 1.90538 A49 1.90310 0.00042 -0.00082 0.00109 0.00028 1.90338 A50 1.93496 0.00043 -0.00136 0.00124 -0.00013 1.93483 A51 1.89975 -0.00022 0.00392 -0.00229 0.00163 1.90138 A52 1.84977 -0.00011 0.00090 -0.00072 0.00017 1.84994 A53 1.91060 -0.00011 -0.00061 0.00004 -0.00056 1.91003 A54 1.91006 0.00014 -0.00052 0.00068 0.00016 1.91021 A55 1.91391 0.00018 -0.00101 0.00060 -0.00042 1.91349 A56 1.90696 -0.00004 0.00044 -0.00013 0.00031 1.90727 A57 1.90222 0.00002 0.00024 0.00020 0.00044 1.90266 A58 1.92002 -0.00019 0.00146 -0.00139 0.00007 1.92009 A59 1.92896 -0.00002 0.00093 -0.00065 0.00028 1.92924 A60 1.85839 0.00006 -0.00081 0.00065 -0.00016 1.85823 A61 1.93117 -0.00009 0.00030 -0.00074 -0.00043 1.93074 A62 1.91978 0.00003 -0.00123 0.00101 -0.00022 1.91956 A63 1.93275 -0.00001 0.00101 -0.00065 0.00036 1.93311 A64 1.89099 0.00003 -0.00031 0.00047 0.00016 1.89114 A65 1.91301 -0.00005 0.00118 0.00008 0.00126 1.91427 A66 1.91040 0.00025 -0.00199 0.00168 -0.00032 1.91008 A67 1.92542 -0.00019 0.00044 -0.00097 -0.00052 1.92490 A68 1.94622 -0.00016 0.00095 -0.00115 -0.00020 1.94602 A69 1.91334 0.00018 -0.00072 0.00086 0.00013 1.91348 A70 1.85487 -0.00002 0.00010 -0.00052 -0.00042 1.85445 A71 1.76449 -0.00040 -0.00018 -0.00059 -0.00078 1.76371 A72 1.60374 -0.00034 -0.00195 -0.00040 -0.00274 1.60101 A73 1.84180 0.00015 0.00440 0.00222 0.00674 1.84854 A74 1.66267 0.00035 0.00170 -0.00115 0.00070 1.66336 D1 1.29450 -0.00009 -0.01730 -0.00194 -0.01940 1.27510 D2 -0.05797 0.00020 0.02706 0.00149 0.02851 -0.02946 D3 1.61744 0.00048 0.02855 0.00032 0.02887 1.64631 D4 -1.16657 -0.00002 -0.00384 -0.00617 -0.00975 -1.17632 D5 1.35993 -0.00021 0.00869 -0.01089 -0.00266 1.35727 D6 -0.03721 0.00054 0.00281 0.01285 0.01560 -0.02161 D7 -1.23222 -0.00006 -0.02497 0.00206 -0.02276 -1.25498 D8 -3.07850 -0.00020 -0.02930 -0.00006 -0.02929 -3.10779 D9 1.09787 0.00023 0.00009 0.00340 0.00349 1.10136 D10 -3.09721 0.00023 0.00014 0.00378 0.00392 -3.09328 D11 -1.01313 0.00030 -0.00027 0.00408 0.00382 -1.00932 D12 -1.01083 -0.00017 0.00106 0.00265 0.00371 -1.00712 D13 1.07728 -0.00016 0.00112 0.00303 0.00415 1.08143 D14 -3.12183 -0.00010 0.00070 0.00334 0.00404 -3.11779 D15 3.05674 0.00018 -0.00141 -0.00260 -0.00401 3.05273 D16 0.96125 0.00024 -0.00160 -0.00170 -0.00330 0.95795 D17 -1.07402 0.00017 -0.00230 -0.00221 -0.00451 -1.07853 D18 -1.15229 -0.00011 0.00037 -0.00429 -0.00392 -1.15621 D19 3.03540 -0.00005 0.00018 -0.00339 -0.00321 3.03219 D20 1.00013 -0.00013 -0.00053 -0.00390 -0.00442 0.99571 D21 -1.81234 -0.00006 -0.00067 0.00225 0.00158 -1.81076 D22 2.33119 0.00001 -0.00132 0.00255 0.00123 2.33242 D23 0.29611 0.00000 -0.00053 0.00276 0.00223 0.29834 D24 2.37784 0.00004 -0.00213 0.00309 0.00096 2.37880 D25 0.23819 0.00011 -0.00278 0.00339 0.00061 0.23880 D26 -1.79689 0.00011 -0.00199 0.00359 0.00160 -1.79528 D27 -1.75790 -0.00024 0.00528 -0.00396 0.00133 -1.75658 D28 2.36615 -0.00005 0.00195 0.00037 0.00232 2.36848 D29 0.32969 0.00007 0.00099 0.00111 0.00211 0.33179 D30 2.24728 -0.00018 0.00681 -0.00308 0.00372 2.25101 D31 0.08816 0.00001 0.00349 0.00124 0.00472 0.09288 D32 -1.94831 0.00013 0.00252 0.00198 0.00450 -1.94381 D33 0.38283 0.00011 0.00049 -0.00190 -0.00141 0.38142 D34 -1.77629 0.00030 -0.00283 0.00242 -0.00041 -1.77671 D35 2.47042 0.00041 -0.00380 0.00317 -0.00063 2.46979 D36 -1.27306 0.00017 0.00258 0.00095 0.00354 -1.26952 D37 0.83166 0.00014 0.00210 0.00081 0.00291 0.83458 D38 2.88993 0.00015 0.00236 0.00081 0.00318 2.89312 D39 1.03730 0.00018 0.00077 0.00026 0.00103 1.03833 D40 -3.14116 0.00015 0.00029 0.00011 0.00040 -3.14076 D41 -1.08289 0.00016 0.00056 0.00012 0.00067 -1.08222 D42 2.91833 -0.00029 0.00510 -0.00281 0.00229 2.92062 D43 -1.26013 -0.00032 0.00462 -0.00295 0.00166 -1.25847 D44 0.79814 -0.00031 0.00489 -0.00295 0.00193 0.80007 D45 -1.08039 -0.00043 -0.00210 -0.00074 -0.00283 -1.08323 D46 3.12184 -0.00021 -0.00191 -0.00063 -0.00253 3.11930 D47 1.06139 -0.00009 -0.00349 0.00088 -0.00260 1.05878 D48 2.91734 -0.00037 0.00035 0.00009 0.00044 2.91778 D49 0.83638 -0.00015 0.00054 0.00020 0.00075 0.83713 D50 -1.22407 -0.00002 -0.00104 0.00171 0.00067 -1.22339 D51 0.88028 -0.00028 0.00160 0.00132 0.00292 0.88320 D52 -1.20068 -0.00006 0.00180 0.00143 0.00323 -1.19745 D53 3.02206 0.00006 0.00022 0.00294 0.00315 3.02521 D54 3.11928 -0.00046 0.00009 -0.00170 -0.00145 3.11784 D55 -1.53314 -0.00069 -0.00101 -0.00221 -0.00337 -1.53651 D56 -1.00912 -0.00024 -0.00351 0.00004 -0.00331 -1.01244 D57 0.62164 -0.00048 -0.00462 -0.00047 -0.00523 0.61640 D58 1.03331 -0.00047 -0.00176 -0.00156 -0.00318 1.03013 D59 2.66407 -0.00071 -0.00286 -0.00207 -0.00510 2.65897 D60 -1.90061 0.00046 -0.00344 0.00238 -0.00106 -1.90167 D61 2.22447 0.00024 0.00005 0.00030 0.00034 2.22481 D62 0.21112 0.00005 -0.00027 0.00010 -0.00017 0.21095 D63 2.32594 0.00027 -0.00031 -0.00030 -0.00061 2.32532 D64 0.16783 0.00005 0.00317 -0.00238 0.00079 0.16862 D65 -1.84553 -0.00014 0.00286 -0.00258 0.00028 -1.84524 D66 0.96730 0.00013 0.00319 0.00032 0.00351 0.97081 D67 3.05683 0.00009 0.00304 0.00060 0.00363 3.06046 D68 -1.11877 0.00006 0.00389 -0.00032 0.00356 -1.11521 D69 3.07045 0.00005 0.00065 0.00273 0.00339 3.07383 D70 -1.12321 0.00001 0.00050 0.00301 0.00352 -1.11969 D71 0.98437 -0.00002 0.00135 0.00209 0.00344 0.98782 D72 -1.12952 0.00017 -0.00488 0.00555 0.00067 -1.12885 D73 3.06909 0.00010 -0.00343 0.00431 0.00088 3.06997 D74 1.01780 0.00008 -0.00276 0.00377 0.00101 1.01881 D75 3.08514 -0.00003 -0.00013 0.00247 0.00234 3.08748 D76 1.00056 -0.00010 0.00132 0.00123 0.00256 1.00312 D77 -1.05073 -0.00012 0.00200 0.00069 0.00269 -1.04804 D78 -0.88106 0.00053 0.00003 0.00453 0.00456 -0.87651 D79 1.26723 0.00019 0.00360 0.00008 0.00368 1.27090 D80 -3.00271 0.00020 0.00345 0.00117 0.00462 -2.99809 D81 1.18438 0.00028 0.00065 0.00340 0.00405 1.18843 D82 -2.95051 -0.00005 0.00422 -0.00105 0.00317 -2.94735 D83 -0.93726 -0.00004 0.00407 0.00004 0.00411 -0.93316 D84 -3.03014 0.00032 0.00092 0.00396 0.00489 -3.02525 D85 -0.88185 -0.00001 0.00449 -0.00049 0.00401 -0.87784 D86 1.13140 -0.00000 0.00435 0.00060 0.00495 1.13635 D87 -0.93858 0.00012 0.00280 -0.00356 -0.00076 -0.93935 D88 1.20289 0.00018 -0.00032 -0.00167 -0.00199 1.20090 D89 -3.05222 0.00017 0.00232 -0.00321 -0.00089 -3.05311 D90 1.11951 -0.00010 0.00201 -0.00403 -0.00202 1.11749 D91 -3.02220 -0.00004 -0.00111 -0.00215 -0.00325 -3.02545 D92 -0.99412 -0.00006 0.00153 -0.00368 -0.00215 -0.99627 D93 -3.12200 -0.00012 0.00451 -0.00517 -0.00066 -3.12266 D94 -0.98052 -0.00007 0.00140 -0.00329 -0.00189 -0.98241 D95 1.04755 -0.00008 0.00403 -0.00482 -0.00079 1.04677 D96 -0.87169 -0.00020 0.00184 -0.00126 0.00059 -0.87111 D97 1.24652 -0.00002 0.00076 0.00015 0.00091 1.24743 D98 -2.98745 -0.00004 0.00100 -0.00066 0.00035 -2.98710 D99 1.17541 -0.00011 0.00067 -0.00024 0.00042 1.17583 D100 -2.98956 0.00006 -0.00042 0.00116 0.00074 -2.98882 D101 -0.94035 0.00005 -0.00017 0.00036 0.00018 -0.94016 D102 -3.01809 -0.00006 0.00013 0.00057 0.00070 -3.01738 D103 -0.89987 0.00011 -0.00096 0.00198 0.00102 -0.89885 D104 1.14934 0.00009 -0.00071 0.00118 0.00046 1.14981 Item Value Threshold Converged? Maximum Force 0.001012 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.114050 0.001800 NO RMS Displacement 0.013921 0.001200 NO Predicted change in Energy=-4.000330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.064716 -1.784107 -0.331507 2 16 0 -2.906637 -1.342598 0.418146 3 16 0 -2.589846 1.639950 -0.850498 4 16 0 -1.240583 1.243361 0.557226 5 7 0 1.671307 1.530539 -0.477126 6 7 0 1.555133 -0.263876 1.765931 7 7 0 1.892381 -1.219947 -0.989879 8 6 0 1.104143 2.656581 -1.262414 9 6 0 2.023949 2.003410 0.891303 10 6 0 2.502349 0.859692 1.803880 11 6 0 0.666749 -0.290986 2.925503 12 6 0 2.143118 -1.577506 1.498101 13 6 0 2.814759 -1.638806 0.124110 14 6 0 1.538224 -2.425141 -1.779128 15 6 0 2.556167 -0.262557 -1.918226 16 6 0 2.883505 1.035297 -1.200638 17 1 0 1.865415 3.450743 -1.387866 18 1 0 0.802806 2.279716 -2.253317 19 1 0 0.225058 3.064387 -0.751016 20 1 0 1.109433 2.454665 1.314193 21 1 0 2.798024 2.795778 0.830166 22 1 0 3.511527 0.518317 1.523767 23 1 0 2.598715 1.263125 2.830382 24 1 0 1.191384 -0.609442 3.852778 25 1 0 0.249311 0.716879 3.085949 26 1 0 -0.171420 -0.981213 2.722728 27 1 0 1.313231 -2.308145 1.525682 28 1 0 2.888026 -1.880280 2.268794 29 1 0 3.716519 -1.011348 0.101094 30 1 0 3.157766 -2.670915 -0.061105 31 1 0 1.107221 -3.185798 -1.112049 32 1 0 0.799605 -2.155561 -2.547222 33 1 0 2.447174 -2.837432 -2.256131 34 1 0 1.838694 -0.071076 -2.736389 35 1 0 3.471648 -0.712357 -2.354526 36 1 0 3.706945 0.903577 -0.486441 37 1 0 3.226263 1.786910 -1.931844 38 16 0 -3.819751 -0.195182 -0.947857 39 28 0 0.313524 -0.055703 -0.280138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.037052 0.000000 3 S 3.784116 3.256594 0.000000 4 S 3.160117 3.079328 1.989845 0.000000 5 N 4.300455 5.478504 4.278878 3.103459 0.000000 6 N 3.684285 4.784094 5.258432 3.398346 2.874844 7 N 3.081583 5.002814 5.318721 4.275147 2.806593 8 C 5.028941 5.907967 3.853410 3.287251 1.485369 9 C 5.037897 5.977485 4.945005 3.368449 1.490155 10 C 4.926815 6.002289 5.795254 3.963696 2.518661 11 C 3.979384 4.490191 5.347159 3.406005 3.988105 12 C 3.698695 5.169285 6.186185 4.504661 3.712691 13 C 3.908840 5.736599 6.396081 4.994024 3.422531 14 C 3.046610 5.075106 5.867561 5.161223 4.166572 15 C 4.235988 6.038820 5.589367 4.776082 2.464740 16 C 4.928781 6.465338 5.517769 4.487926 1.496048 17 H 6.091405 7.000734 4.839120 4.278217 2.134082 18 H 4.867818 5.832481 3.726565 3.626103 2.114335 19 H 5.034620 5.531362 3.156359 2.678757 2.125873 20 H 5.040084 5.599190 4.362834 2.750061 2.092494 21 H 6.102917 7.059680 5.761051 4.335302 2.139937 22 H 5.448413 6.773348 6.642436 4.903309 2.900789 23 H 5.718732 6.551151 6.372758 4.461820 3.445462 24 H 4.896741 5.397036 6.440363 4.495331 4.853649 25 H 4.434028 4.617210 4.940495 2.981846 3.921685 26 H 3.281915 3.594873 5.048487 3.283479 4.465826 27 H 3.062417 4.468356 6.038848 4.480297 4.344531 28 H 4.732334 6.106728 7.220047 5.452706 4.544686 29 H 4.862562 6.639010 6.906891 5.464854 3.313370 30 H 4.323066 6.226644 7.227845 5.920250 4.476031 31 H 2.700240 4.674391 6.084780 5.283570 4.792197 32 H 2.919429 4.815656 5.364061 5.035140 4.316538 33 H 4.140899 6.168434 6.884353 6.177977 4.779749 34 H 4.140981 5.838323 5.108439 4.696551 2.774429 35 H 5.081324 6.983368 6.673616 5.874373 3.434595 36 H 5.478722 7.042943 6.350146 5.067812 2.130021 37 H 5.807388 7.275214 5.917604 5.142338 2.144720 38 S 3.239566 2.004072 2.211301 3.314633 5.775069 39 Ni 2.211237 3.537391 3.410294 2.191801 2.097270 6 7 8 9 10 6 N 0.000000 7 N 2.936375 0.000000 8 C 4.231233 3.965231 0.000000 9 C 2.474944 3.734459 2.431290 0.000000 10 C 1.470056 3.535824 3.819155 1.539400 0.000000 11 C 1.461017 4.206586 5.139855 3.353240 2.439575 12 C 1.463927 2.526017 5.160174 3.633918 2.482435 13 C 2.484485 1.505721 4.826904 3.805220 3.026834 14 C 4.151963 1.483521 5.126335 5.194150 4.955564 15 C 3.817733 1.489643 3.325632 3.648468 3.887984 16 C 3.500422 2.472422 2.408008 2.460142 3.033686 17 H 4.882736 4.687693 1.107234 2.704537 4.160105 18 H 4.815621 3.876995 1.102143 3.384696 4.622311 19 H 4.379664 4.603535 1.095729 2.656857 4.071145 20 H 2.791627 4.407326 2.584511 1.103995 2.173464 21 H 3.432480 4.500978 2.695830 1.109404 2.187229 22 H 2.120837 3.458557 4.257989 2.195086 1.101563 23 H 2.133976 4.610743 4.574543 2.153696 1.107136 24 H 2.146313 4.931069 6.069571 4.036148 2.841648 25 H 2.099881 4.802432 4.837503 3.101769 2.596204 26 H 2.100242 4.254376 5.544543 4.133005 3.373759 27 H 2.072503 2.801363 5.697867 4.415547 3.395083 28 H 2.154585 3.470778 6.019532 4.210363 2.805769 29 H 2.828779 2.135700 4.705035 3.546546 2.806151 30 H 3.420575 2.137552 5.834614 4.903258 4.046348 31 H 4.125654 2.120370 5.844314 5.637525 5.178322 32 H 4.769967 2.120106 4.990008 5.533490 5.560862 33 H 4.857562 2.127780 5.742419 5.789578 5.491399 34 H 4.515358 2.091192 3.186263 4.183056 4.681966 35 H 4.566435 2.148020 4.259992 4.472877 4.550080 36 H 3.326623 2.838212 3.232604 2.437270 2.588155 37 H 4.546641 3.421656 2.389113 3.076133 3.916558 38 S 6.021523 5.803478 5.698792 6.508851 6.975225 39 Ni 2.402359 2.086142 2.991057 2.921947 3.157853 11 12 13 14 15 11 C 0.000000 12 C 2.423278 0.000000 13 C 3.778673 1.530591 0.000000 14 C 5.239050 3.438693 2.422846 0.000000 15 C 5.199272 3.683883 2.476302 2.394227 0.000000 16 C 4.868068 3.828591 2.985048 3.757534 1.518719 17 H 5.834594 5.804241 5.393592 5.897978 3.814055 18 H 5.783355 5.545064 5.005489 4.785537 3.106398 19 H 4.997040 5.503149 5.439891 5.737275 4.226701 20 H 3.214171 4.166621 4.591398 5.793531 4.463728 21 H 4.296614 4.472209 4.490471 5.971056 4.118928 22 H 3.273011 2.503134 2.664152 4.844274 3.656474 23 H 2.481291 3.170446 3.973888 5.997961 4.987865 24 H 1.111978 2.717987 4.194985 5.927514 5.940324 25 H 1.102629 3.372235 4.572009 5.933175 5.596664 26 H 1.104562 2.685584 4.012793 5.027377 5.430898 27 H 2.538970 1.106031 2.160325 3.314525 4.194022 28 H 2.809127 1.113790 2.159478 4.301687 4.500922 29 H 4.218686 2.178935 1.098820 3.206090 2.446377 30 H 4.559502 2.157818 1.103272 2.373800 3.100163 31 H 4.987562 3.236134 2.614758 1.099708 3.360759 32 H 5.783167 4.301606 3.385838 1.099181 2.657934 33 H 6.041824 3.971664 2.690236 1.106212 2.599238 34 H 5.786090 4.504765 3.404840 2.558955 1.104908 35 H 5.993640 4.166078 2.726435 2.646287 1.109407 36 H 4.723467 3.541149 2.762694 4.177888 2.175814 37 H 5.870485 4.925142 4.016443 4.540283 2.156277 38 S 5.927966 6.591611 6.873855 5.862731 6.449689 39 Ni 3.233615 2.970763 2.987610 3.059591 2.784882 16 17 18 19 20 16 C 0.000000 17 H 2.627916 0.000000 18 H 2.643108 1.802622 0.000000 19 H 3.374419 1.801560 1.790644 0.000000 20 H 3.389146 2.977381 3.584934 2.327867 0.000000 21 H 2.689008 2.493673 3.708784 3.031903 1.789407 22 H 2.843249 4.448193 4.970519 4.738986 3.092478 23 H 4.047485 4.808016 5.486597 4.658885 2.436506 24 H 5.577226 6.663615 6.766285 5.968728 3.979935 25 H 5.041349 5.486422 5.590758 4.498186 2.626562 26 H 5.365788 6.378707 6.028581 5.347052 3.928080 27 H 4.590989 6.477534 5.965721 5.935618 4.771857 28 H 4.531840 6.544975 6.488697 6.376549 4.781883 29 H 2.564600 5.055081 4.986388 5.433967 4.503526 30 H 3.887128 6.395714 5.904267 6.478459 5.688469 31 H 4.580467 6.685402 5.591690 6.322449 6.140153 32 H 4.041968 5.823290 4.445005 5.550163 6.021686 33 H 4.037633 6.374439 5.374863 6.483412 6.522503 34 H 2.161995 3.771264 2.613932 4.046807 4.828912 35 H 2.175239 4.565722 4.010668 5.232149 5.391622 36 H 1.097944 3.269840 3.667373 4.106413 3.520684 37 H 1.103208 2.217242 2.493862 3.468938 3.932381 38 S 6.819943 6.768123 5.403460 5.198463 6.036176 39 Ni 2.939797 3.991314 3.096290 3.156661 3.078524 21 22 23 24 25 21 H 0.000000 22 H 2.485357 0.000000 23 H 2.527769 1.759320 0.000000 24 H 4.828353 3.475513 2.555852 0.000000 25 H 3.988272 3.622415 2.425572 1.798515 0.000000 26 H 5.163821 4.153335 3.566832 1.808995 1.786746 27 H 5.360819 3.580698 4.013562 2.883716 3.566109 28 H 4.893186 2.587873 3.206256 2.646248 3.791543 29 H 3.983640 2.099023 3.724477 4.540151 4.890569 30 H 5.550542 3.578850 4.914256 4.840951 5.462620 31 H 6.512316 5.142828 6.128640 5.594122 5.795695 32 H 6.317926 5.574684 6.621393 6.595755 6.347153 33 H 6.432836 5.165417 6.535300 6.622667 6.782444 34 H 4.675412 4.614616 5.774657 6.642738 6.086594 35 H 4.785713 4.069067 5.616744 6.613684 6.482665 36 H 2.477905 2.056101 3.515503 5.238901 4.975144 37 H 2.971515 3.692148 4.831870 6.583699 5.931733 38 S 7.476774 7.769533 7.589365 6.951920 5.801785 39 Ni 3.941632 3.716288 4.078817 4.261251 3.454207 26 27 28 29 30 26 H 0.000000 27 H 2.323329 0.000000 28 H 3.220961 1.793115 0.000000 29 H 4.689344 3.080086 2.477977 0.000000 30 H 4.657070 2.460042 2.475135 1.758601 0.000000 31 H 4.604414 2.787533 4.038037 3.606714 2.361000 32 H 5.485833 4.107997 5.256547 4.102583 3.465154 33 H 5.923818 3.983476 4.646013 3.240730 2.313181 34 H 5.888197 4.842090 5.424589 3.530105 3.956799 35 H 6.254817 4.718189 4.804138 2.485845 3.032202 36 H 5.375212 4.482595 4.001476 2.003054 3.641360 37 H 6.393106 5.690664 5.586416 3.493341 4.834931 38 S 5.234631 6.077048 7.627625 7.652568 7.456630 39 Ni 3.179457 3.055142 4.056378 3.555133 3.870016 31 32 33 34 35 31 H 0.000000 32 H 1.793247 0.000000 33 H 1.796039 1.806700 0.000000 34 H 3.588178 2.336786 2.872912 0.000000 35 H 3.640353 3.042989 2.361180 1.795439 0.000000 36 H 4.885994 4.696570 4.325965 3.082624 2.481199 37 H 5.467196 4.670165 4.700711 2.454537 2.546608 38 S 5.765916 5.266830 6.925851 5.935675 7.443835 39 Ni 3.334595 3.128155 4.024305 2.891288 3.835105 36 37 38 39 36 H 0.000000 37 H 1.760830 0.000000 38 S 7.620454 7.385339 0.000000 39 Ni 3.532433 3.821964 4.189184 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.148750 -1.734324 -0.261778 2 16 0 -2.911427 -1.332967 0.677084 3 16 0 -2.681142 1.721626 -0.428281 4 16 0 -1.214652 1.232470 0.824561 5 7 0 1.595062 1.571788 -0.448949 6 7 0 1.663708 -0.358627 1.680256 7 7 0 1.742481 -1.142214 -1.148539 8 6 0 0.970506 2.746941 -1.108696 9 6 0 2.073902 1.956897 0.908609 10 6 0 2.621335 0.756520 1.701808 11 6 0 0.882985 -0.454435 2.911459 12 6 0 2.212475 -1.655363 1.279741 13 6 0 2.757204 -1.633528 -0.150470 14 6 0 1.307126 -2.294352 -1.975508 15 6 0 2.329330 -0.131463 -2.072134 16 6 0 2.732429 1.117735 -1.308247 17 1 0 1.725065 3.544280 -1.253115 18 1 0 0.577641 2.433880 -2.089701 19 1 0 0.144965 3.125611 -0.495741 20 1 0 1.205537 2.384599 1.439473 21 1 0 2.846980 2.748380 0.826851 22 1 0 3.597880 0.429187 1.311097 23 1 0 2.813528 1.094709 2.738360 24 1 0 1.485777 -0.832271 3.766080 25 1 0 0.491448 0.543144 3.170932 26 1 0 0.023332 -1.127244 2.742993 27 1 0 1.381395 -2.382915 1.337002 28 1 0 3.020707 -2.008673 1.959786 29 1 0 3.659275 -1.009531 -0.216063 30 1 0 3.072154 -2.653454 -0.429336 31 1 0 0.930515 -3.093397 -1.320490 32 1 0 0.505070 -1.974359 -2.655589 33 1 0 2.165460 -2.679766 -2.557251 34 1 0 1.543074 0.113623 -2.808718 35 1 0 3.197465 -0.556880 -2.616326 36 1 0 3.615446 0.938350 -0.680886 37 1 0 3.015302 1.912115 -2.019591 38 16 0 -3.932533 -0.098832 -0.527307 39 28 0 0.245198 -0.018117 -0.228464 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4083019 0.2196740 0.2003971 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3068.4033226305 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54530 LenP2D= 113160. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 4.96D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999989 0.003927 -0.002400 -0.000401 Ang= 0.53 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+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 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. Inv3: Mode=1 IEnd= 20988075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1624 311. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1654 373. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 5 DX= 1.13D-01 DF= -3.08D-07 DXR= 4.48D-02 DFR= 2.01D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Minimum is close to point 3 DX= -1.72D-02 DF= -1.04D-07 DXR= 6.09D-02 DFR= 3.72D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 2 DX= 2.88D-02 DF= -6.11D-08 DXR= 8.76D-02 DFR= 7.74D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=4.04D-05 Max=3.48D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.98D-06 Max=7.16D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.27D-06 Max=6.22D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.19D-05 Max=1.43D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.92D-05 Max=2.57D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.44D-06 Max=9.27D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.51D-06 Max=9.34D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.13D-06 Max=1.67D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.54D-06 Max=2.14D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.45D-06 Max=1.21D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=7.38D-07 Max=4.33D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.98D-07 Max=1.87D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.00D-07 Max=1.24D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.11D-07 Max=6.29D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.95D-08 Max=5.16D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.23D-08 Max=2.94D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.70D-08 Max=1.94D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.42D-08 Max=1.05D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=6.84D-09 Max=3.58D-07 NDo= 1 Linear equations converged to 4.135D-08 4.135D-07 after 18 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -2.44D-06 DF= 0.00D+00 DXR= 2.44D-06 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.45D-07 Max=2.95D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=3.73D-07 Max=2.94D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.82D-07 Max=3.16D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.30D-07 Max=1.05D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.08D-07 Max=1.13D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.06D-08 Max=9.86D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.19D-08 Max=1.47D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.08D-08 Max=1.87D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.27D-08 Max=8.15D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.85D-09 Max=4.24D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.57D-09 Max=9.95D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.67D-09 Max=1.08D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=9.43D-10 Max=7.24D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.87D-10 Max=3.52D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.18D-10 Max=1.46D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.69D-10 Max=9.96D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.69D-11 Max=3.23D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.36D-11 Max=3.07D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.14D-11 Max=1.19D-09 NDo= 1 Linear equations converged to 2.827D-10 2.827D-09 after 18 iterations. Error on total polarization charges = 0.02163 SCF Done: E(RMN15L) = -4018.69405810 a.u. after 11 cycles Convg = 0.1700D-09 65 Fock formations. S**2 = 0.0000 -V/T = 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54530 LenP2D= 113160. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000027537 0.000597127 0.000429048 2 16 0.000980411 -0.000849816 0.000481385 3 16 -0.000170090 -0.000116257 0.000521125 4 16 0.000123250 -0.000417886 -0.000589569 5 7 0.000101035 -0.000133566 0.000334374 6 7 0.000421304 -0.000028322 -0.000245729 7 7 0.000063562 -0.000382534 -0.000199991 8 6 0.000129260 -0.000129046 -0.000082997 9 6 -0.000014836 0.000084566 -0.000212778 10 6 -0.000174196 0.000413246 0.000664066 11 6 -0.000080187 -0.000123612 0.000011100 12 6 -0.000213461 0.000324855 -0.000317539 13 6 -0.000374051 0.000385005 -0.000179713 14 6 -0.000107446 0.000594744 0.000505039 15 6 -0.000363278 0.000075467 0.000090769 16 6 -0.000104829 -0.000027965 -0.000085799 17 1 0.000001151 0.000028229 0.000034679 18 1 -0.000026975 -0.000005441 0.000059138 19 1 0.000066087 0.000105030 0.000010161 20 1 0.000047556 -0.000092053 -0.000146477 21 1 0.000093963 -0.000030801 0.000033153 22 1 -0.000157347 -0.000031434 -0.000135839 23 1 0.000205073 -0.000167352 -0.000009369 24 1 0.000034265 0.000015138 -0.000036937 25 1 0.000062311 -0.000026455 -0.000009351 26 1 0.000010751 -0.000002459 -0.000010307 27 1 -0.000026878 0.000014745 0.000058509 28 1 0.000048782 -0.000163294 0.000189963 29 1 0.000311294 0.000088327 -0.000086773 30 1 -0.000001896 0.000060661 0.000339447 31 1 -0.000160768 -0.000027241 0.000039720 32 1 -0.000073882 -0.000075678 -0.000203281 33 1 -0.000042186 -0.000104237 -0.000143347 34 1 0.000036081 -0.000049813 0.000008977 35 1 0.000073438 0.000010905 0.000096809 36 1 0.000078765 -0.000165591 -0.000151760 37 1 -0.000068441 0.000065840 0.000119878 38 16 -0.000343217 0.000694897 -0.001090987 39 28 -0.000356838 -0.000407930 -0.000088797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090987 RMS 0.000274003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001157932 RMS 0.000263691 Search for a local minimum. Step number 17 out of a maximum of 228 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= -4.86D-05 DEPred=-4.00D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.96D-02 DXNew= 1.4071D+00 2.0880D-01 Trust test= 1.21D+00 RLast= 6.96D-02 DXMaxT set to 8.37D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 0 -1 0 Eigenvalues --- 0.00355 0.00512 0.00643 0.00655 0.00700 Eigenvalues --- 0.00740 0.00829 0.01619 0.01830 0.02000 Eigenvalues --- 0.02112 0.02801 0.03079 0.03305 0.03613 Eigenvalues --- 0.03703 0.04253 0.04653 0.04758 0.04935 Eigenvalues --- 0.05052 0.05264 0.05449 0.05568 0.05649 Eigenvalues --- 0.05866 0.06052 0.06168 0.06256 0.06488 Eigenvalues --- 0.06956 0.07346 0.07383 0.07491 0.07500 Eigenvalues --- 0.07553 0.07878 0.08146 0.08301 0.08872 Eigenvalues --- 0.09071 0.09200 0.09286 0.09394 0.09427 Eigenvalues --- 0.09792 0.10559 0.11296 0.11641 0.13015 Eigenvalues --- 0.13361 0.14492 0.15048 0.15696 0.15871 Eigenvalues --- 0.15972 0.15982 0.15999 0.16002 0.16026 Eigenvalues --- 0.16061 0.16091 0.16129 0.16753 0.17026 Eigenvalues --- 0.17859 0.18303 0.18538 0.19499 0.21917 Eigenvalues --- 0.22714 0.23814 0.27076 0.27408 0.28687 Eigenvalues --- 0.29059 0.29629 0.30605 0.30682 0.32415 Eigenvalues --- 0.32613 0.32638 0.32668 0.32714 0.32826 Eigenvalues --- 0.32876 0.32943 0.33012 0.33121 0.33183 Eigenvalues --- 0.33235 0.33274 0.33310 0.33432 0.33453 Eigenvalues --- 0.33484 0.33537 0.33570 0.33712 0.33779 Eigenvalues --- 0.33849 0.33992 0.34235 0.34616 0.35122 Eigenvalues --- 0.35661 0.35997 0.36840 0.38696 0.87441 Eigenvalues --- 1.17336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 RFO step: Lambda=-7.81060478D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.15627 -0.99263 -0.32823 0.16023 0.17382 RFO-DIIS coefs: -0.22390 0.05443 Iteration 1 RMS(Cart)= 0.01711386 RMS(Int)= 0.00031394 Iteration 2 RMS(Cart)= 0.00031290 RMS(Int)= 0.00007940 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84947 -0.00069 0.00122 -0.00184 -0.00060 3.84887 R2 4.17863 -0.00060 0.00377 -0.00346 0.00026 4.17889 R3 3.78715 0.00116 -0.00321 0.00317 0.00001 3.78715 R4 3.76026 -0.00019 0.00000 -0.00048 -0.00050 3.75976 R5 4.17875 -0.00013 0.00635 -0.00136 0.00505 4.18380 R6 4.14190 -0.00040 -0.00779 0.00090 -0.00694 4.13497 R7 2.80694 -0.00008 -0.00090 0.00043 -0.00047 2.80647 R8 2.81598 -0.00037 -0.00105 -0.00041 -0.00146 2.81452 R9 2.82712 -0.00022 -0.00045 0.00031 -0.00014 2.82698 R10 2.77800 0.00010 0.00015 -0.00003 0.00013 2.77813 R11 2.76092 -0.00005 0.00058 -0.00014 0.00044 2.76136 R12 2.76642 -0.00082 0.00120 -0.00134 -0.00014 2.76628 R13 4.53980 0.00014 -0.01262 0.00573 -0.00689 4.53291 R14 2.84540 0.00024 0.00157 -0.00075 0.00082 2.84622 R15 2.80345 -0.00033 0.00108 -0.00136 -0.00028 2.80317 R16 2.81502 -0.00013 0.00099 -0.00062 0.00037 2.81539 R17 2.09237 0.00002 0.00012 -0.00006 0.00007 2.09244 R18 2.08275 -0.00004 0.00019 -0.00016 0.00003 2.08278 R19 2.07063 -0.00001 -0.00005 0.00019 0.00014 2.07076 R20 2.90904 -0.00024 0.00044 -0.00070 -0.00026 2.90878 R21 2.08625 -0.00013 -0.00008 -0.00016 -0.00024 2.08601 R22 2.09647 0.00004 0.00001 0.00001 0.00002 2.09649 R23 2.08165 -0.00010 -0.00038 0.00022 -0.00016 2.08150 R24 2.09218 -0.00005 0.00010 -0.00026 -0.00016 2.09202 R25 2.10133 -0.00002 -0.00015 0.00002 -0.00013 2.10120 R26 2.08367 -0.00005 0.00019 -0.00013 0.00006 2.08372 R27 2.08732 -0.00000 -0.00000 -0.00006 -0.00006 2.08726 R28 2.89240 -0.00032 -0.00052 -0.00000 -0.00053 2.89187 R29 2.09010 0.00001 0.00022 0.00004 0.00026 2.09035 R30 2.10476 0.00021 -0.00027 0.00050 0.00023 2.10499 R31 2.07647 0.00031 -0.00005 0.00040 0.00035 2.07682 R32 2.08488 -0.00011 -0.00042 0.00005 -0.00037 2.08452 R33 2.07815 0.00011 0.00035 0.00001 0.00035 2.07850 R34 2.07715 0.00017 -0.00012 0.00020 0.00009 2.07724 R35 2.09044 0.00007 -0.00035 0.00030 -0.00005 2.09039 R36 2.86996 -0.00019 0.00056 -0.00022 0.00033 2.87029 R37 2.08797 -0.00004 0.00002 -0.00014 -0.00012 2.08786 R38 2.09647 0.00002 -0.00020 0.00015 -0.00005 2.09643 R39 2.07481 -0.00002 -0.00015 0.00015 0.00001 2.07482 R40 2.08476 -0.00006 0.00025 -0.00025 -0.00001 2.08475 A1 1.96668 0.00048 0.00195 0.00174 0.00303 1.96971 A2 1.86005 -0.00012 -0.00146 -0.00117 -0.00279 1.85726 A3 1.81613 0.00028 -0.00252 0.00147 -0.00140 1.81474 A4 1.90566 0.00033 -0.00992 0.00708 -0.00310 1.90256 A5 1.91271 -0.00025 0.00040 -0.00037 0.00004 1.91275 A6 1.88038 -0.00031 -0.00138 0.00183 0.00044 1.88082 A7 1.93629 0.00061 -0.00087 0.00067 -0.00020 1.93609 A8 1.96654 -0.00023 -0.00249 0.00100 -0.00149 1.96504 A9 2.01724 0.00029 0.00056 -0.00063 -0.00008 2.01716 A10 1.86374 0.00033 0.00270 0.00171 0.00439 1.86813 A11 1.95280 -0.00002 -0.00048 -0.00009 -0.00057 1.95223 A12 1.94262 0.00043 -0.00382 0.00196 -0.00187 1.94075 A13 1.70068 -0.00081 0.00439 -0.00434 0.00004 1.70072 A14 1.89005 0.00037 -0.00132 0.00005 -0.00126 1.88878 A15 1.94645 -0.00032 0.00058 -0.00020 0.00039 1.94685 A16 1.87229 0.00007 0.00130 -0.00046 0.00084 1.87313 A17 1.91890 -0.00003 0.00032 0.00000 0.00033 1.91922 A18 1.89705 -0.00000 0.00055 0.00011 0.00066 1.89771 A19 1.91956 0.00008 -0.00010 0.00007 -0.00003 1.91953 A20 1.90855 0.00004 -0.00008 0.00042 0.00034 1.90889 A21 1.91510 -0.00008 -0.00038 -0.00053 -0.00091 1.91419 A22 1.90448 0.00000 -0.00031 -0.00006 -0.00037 1.90411 A23 1.96294 -0.00002 -0.00149 -0.00097 -0.00246 1.96047 A24 1.86026 -0.00027 0.00012 -0.00035 -0.00022 1.86004 A25 1.91894 0.00025 0.00066 0.00014 0.00080 1.91974 A26 1.91138 0.00015 0.00004 0.00066 0.00069 1.91208 A27 1.92461 -0.00015 0.00002 0.00003 0.00006 1.92467 A28 1.88300 0.00004 0.00074 0.00055 0.00128 1.88428 A29 1.93083 0.00031 -0.00240 0.00018 -0.00223 1.92860 A30 1.92504 -0.00036 0.00038 -0.00092 -0.00055 1.92449 A31 1.93748 0.00013 0.00019 0.00070 0.00089 1.93837 A32 1.94358 -0.00006 0.00014 -0.00121 -0.00107 1.94250 A33 1.88174 -0.00005 0.00154 0.00123 0.00278 1.88452 A34 1.84310 0.00003 0.00032 0.00007 0.00039 1.84349 A35 1.96089 -0.00006 -0.00001 -0.00037 -0.00038 1.96050 A36 1.90575 -0.00003 -0.00016 -0.00000 -0.00016 1.90560 A37 1.90424 0.00001 -0.00009 0.00023 0.00014 1.90438 A38 1.89552 0.00003 -0.00051 0.00007 -0.00044 1.89509 A39 1.90937 0.00003 0.00043 -0.00007 0.00036 1.90973 A40 1.88664 0.00003 0.00035 0.00017 0.00052 1.88716 A41 1.95673 -0.00006 -0.00060 -0.00020 -0.00080 1.95592 A42 1.86173 -0.00010 -0.00115 0.00046 -0.00069 1.86104 A43 1.96705 0.00010 0.00015 0.00026 0.00041 1.96746 A44 1.90200 -0.00024 0.00056 -0.00008 0.00047 1.90247 A45 1.89314 0.00032 0.00077 0.00022 0.00100 1.89414 A46 1.88073 -0.00005 0.00029 -0.00069 -0.00040 1.88033 A47 1.96513 -0.00049 -0.00321 0.00162 -0.00159 1.96354 A48 1.90538 0.00004 0.00051 0.00014 0.00065 1.90603 A49 1.90338 0.00045 0.00050 0.00012 0.00063 1.90400 A50 1.93483 0.00053 0.00004 0.00091 0.00094 1.93577 A51 1.90138 -0.00042 0.00218 -0.00241 -0.00023 1.90115 A52 1.84994 -0.00008 0.00020 -0.00052 -0.00033 1.84962 A53 1.91003 -0.00005 -0.00069 0.00033 -0.00037 1.90967 A54 1.91021 0.00014 0.00007 0.00032 0.00039 1.91061 A55 1.91349 0.00023 -0.00046 0.00076 0.00030 1.91379 A56 1.90727 -0.00010 0.00021 -0.00034 -0.00012 1.90715 A57 1.90266 -0.00002 0.00055 -0.00012 0.00043 1.90309 A58 1.92009 -0.00019 0.00032 -0.00096 -0.00064 1.91945 A59 1.92924 0.00002 -0.00005 0.00008 0.00003 1.92926 A60 1.85823 0.00006 -0.00020 0.00002 -0.00018 1.85806 A61 1.93074 -0.00008 -0.00054 -0.00007 -0.00061 1.93013 A62 1.91956 0.00002 -0.00048 0.00098 0.00050 1.92006 A63 1.93311 -0.00004 0.00097 -0.00108 -0.00011 1.93300 A64 1.89114 0.00003 0.00026 0.00013 0.00039 1.89153 A65 1.91427 -0.00035 0.00124 -0.00009 0.00115 1.91541 A66 1.91008 0.00037 -0.00040 0.00042 0.00002 1.91010 A67 1.92490 -0.00009 -0.00099 0.00042 -0.00056 1.92434 A68 1.94602 -0.00011 0.00021 -0.00126 -0.00105 1.94497 A69 1.91348 0.00024 0.00026 0.00060 0.00086 1.91434 A70 1.85445 -0.00005 -0.00041 -0.00007 -0.00048 1.85397 A71 1.76371 -0.00024 -0.00102 -0.00027 -0.00148 1.76223 A72 1.60101 -0.00018 -0.00350 0.00009 -0.00375 1.59726 A73 1.84854 0.00003 0.00768 -0.00201 0.00584 1.85438 A74 1.66336 0.00048 0.00026 0.00083 0.00121 1.66458 D1 1.27510 -0.00018 -0.02517 -0.00096 -0.02638 1.24872 D2 -0.02946 0.00005 0.03688 0.00078 0.03767 0.00822 D3 1.64631 0.00050 0.03662 0.00155 0.03819 1.68450 D4 -1.17632 -0.00001 -0.01255 -0.00749 -0.01976 -1.19608 D5 1.35727 -0.00042 -0.00349 -0.01193 -0.01582 1.34146 D6 -0.02161 0.00052 0.02073 0.01285 0.03352 0.01191 D7 -1.25498 0.00001 -0.02962 0.00208 -0.02727 -1.28225 D8 -3.10779 -0.00003 -0.03699 0.00405 -0.03282 -3.14061 D9 1.10136 0.00021 0.00461 -0.00075 0.00386 1.10522 D10 -3.09328 0.00024 0.00504 -0.00017 0.00487 -3.08841 D11 -1.00932 0.00028 0.00494 -0.00013 0.00480 -1.00451 D12 -1.00712 -0.00020 0.00625 -0.00244 0.00381 -1.00331 D13 1.08143 -0.00018 0.00668 -0.00186 0.00482 1.08625 D14 -3.11779 -0.00013 0.00658 -0.00183 0.00475 -3.11304 D15 3.05273 0.00018 -0.00085 -0.00244 -0.00330 3.04944 D16 0.95795 0.00017 -0.00011 -0.00246 -0.00258 0.95537 D17 -1.07853 0.00015 -0.00139 -0.00298 -0.00438 -1.08291 D18 -1.15621 0.00001 -0.00284 -0.00001 -0.00285 -1.15906 D19 3.03219 0.00001 -0.00210 -0.00002 -0.00213 3.03006 D20 0.99571 -0.00001 -0.00338 -0.00055 -0.00393 0.99178 D21 -1.81076 -0.00011 0.00084 0.00131 0.00215 -1.80860 D22 2.33242 0.00001 0.00004 0.00267 0.00271 2.33513 D23 0.29834 -0.00009 0.00134 0.00226 0.00360 0.30194 D24 2.37880 0.00002 0.00173 0.00022 0.00195 2.38075 D25 0.23880 0.00015 0.00092 0.00158 0.00250 0.24130 D26 -1.79528 0.00004 0.00223 0.00118 0.00340 -1.79189 D27 -1.75658 -0.00021 0.00115 0.00047 0.00161 -1.75497 D28 2.36848 -0.00010 0.00237 0.00253 0.00490 2.37338 D29 0.33179 0.00001 0.00162 0.00259 0.00421 0.33600 D30 2.25101 -0.00024 0.00377 0.00022 0.00399 2.25499 D31 0.09288 -0.00012 0.00499 0.00229 0.00728 0.10015 D32 -1.94381 -0.00002 0.00424 0.00234 0.00659 -1.93722 D33 0.38142 0.00041 -0.00336 0.00472 0.00136 0.38278 D34 -1.77671 0.00053 -0.00214 0.00679 0.00465 -1.77206 D35 2.46979 0.00063 -0.00288 0.00684 0.00396 2.47375 D36 -1.26952 0.00013 0.00337 0.00024 0.00360 -1.26592 D37 0.83458 0.00010 0.00261 0.00008 0.00270 0.83727 D38 2.89312 0.00013 0.00289 0.00042 0.00331 2.89643 D39 1.03833 0.00032 0.00142 0.00017 0.00159 1.03992 D40 -3.14076 0.00029 0.00066 0.00002 0.00068 -3.14007 D41 -1.08222 0.00032 0.00094 0.00035 0.00130 -1.08092 D42 2.92062 -0.00043 0.00435 -0.00404 0.00031 2.92093 D43 -1.25847 -0.00046 0.00359 -0.00419 -0.00060 -1.25906 D44 0.80007 -0.00044 0.00387 -0.00386 0.00002 0.80009 D45 -1.08323 -0.00053 -0.00284 0.00181 -0.00104 -1.08427 D46 3.11930 -0.00014 -0.00245 0.00174 -0.00072 3.11858 D47 1.05878 -0.00007 -0.00216 0.00214 -0.00003 1.05875 D48 2.91778 -0.00045 0.00072 0.00104 0.00176 2.91954 D49 0.83713 -0.00007 0.00112 0.00097 0.00208 0.83921 D50 -1.22339 0.00000 0.00140 0.00137 0.00277 -1.22062 D51 0.88320 -0.00051 0.00297 0.00109 0.00405 0.88726 D52 -1.19745 -0.00013 0.00336 0.00101 0.00438 -1.19307 D53 3.02521 -0.00006 0.00365 0.00142 0.00507 3.03028 D54 3.11784 -0.00042 0.00134 -0.00495 -0.00345 3.11438 D55 -1.53651 -0.00047 -0.00139 -0.00483 -0.00638 -1.54289 D56 -1.01244 -0.00022 -0.00234 -0.00136 -0.00354 -1.01597 D57 0.61640 -0.00027 -0.00507 -0.00124 -0.00646 0.60994 D58 1.03013 -0.00051 -0.00199 -0.00297 -0.00481 1.02532 D59 2.65897 -0.00055 -0.00472 -0.00286 -0.00773 2.65123 D60 -1.90167 0.00062 -0.00042 -0.00026 -0.00069 -1.90235 D61 2.22481 0.00025 0.00138 -0.00265 -0.00127 2.22354 D62 0.21095 0.00008 0.00059 -0.00217 -0.00158 0.20937 D63 2.32532 0.00049 -0.00155 0.00039 -0.00116 2.32416 D64 0.16862 0.00012 0.00026 -0.00200 -0.00174 0.16687 D65 -1.84524 -0.00005 -0.00054 -0.00152 -0.00206 -1.84730 D66 0.97081 0.00016 0.00438 0.00107 0.00546 0.97626 D67 3.06046 0.00009 0.00426 0.00106 0.00532 3.06579 D68 -1.11521 0.00008 0.00441 0.00055 0.00497 -1.11024 D69 3.07383 0.00003 0.00510 0.00061 0.00570 3.07954 D70 -1.11969 -0.00004 0.00498 0.00059 0.00557 -1.11412 D71 0.98782 -0.00006 0.00513 0.00009 0.00522 0.99304 D72 -1.12885 0.00015 -0.00055 0.00080 0.00025 -1.12860 D73 3.06997 0.00009 0.00018 -0.00044 -0.00026 3.06971 D74 1.01881 0.00006 0.00027 -0.00057 -0.00030 1.01851 D75 3.08748 -0.00016 -0.00009 0.00113 0.00104 3.08852 D76 1.00312 -0.00022 0.00064 -0.00011 0.00053 1.00365 D77 -1.04804 -0.00025 0.00073 -0.00024 0.00049 -1.04755 D78 -0.87651 0.00049 0.00438 -0.00248 0.00190 -0.87460 D79 1.27090 0.00020 0.00326 -0.00439 -0.00113 1.26978 D80 -2.99809 0.00018 0.00464 -0.00424 0.00039 -2.99770 D81 1.18843 0.00025 0.00363 -0.00308 0.00054 1.18897 D82 -2.94735 -0.00005 0.00251 -0.00499 -0.00248 -2.94983 D83 -0.93316 -0.00007 0.00388 -0.00484 -0.00097 -0.93412 D84 -3.02525 0.00030 0.00457 -0.00199 0.00258 -3.02268 D85 -0.87784 0.00000 0.00345 -0.00390 -0.00045 -0.87829 D86 1.13635 -0.00002 0.00482 -0.00375 0.00107 1.13741 D87 -0.93935 0.00021 -0.00039 -0.00132 -0.00172 -0.94107 D88 1.20090 0.00030 -0.00201 0.00069 -0.00133 1.19958 D89 -3.05311 0.00026 -0.00045 -0.00087 -0.00132 -3.05442 D90 1.11749 -0.00009 -0.00182 -0.00093 -0.00276 1.11473 D91 -3.02545 -0.00001 -0.00344 0.00108 -0.00236 -3.02781 D92 -0.99627 -0.00005 -0.00188 -0.00047 -0.00236 -0.99863 D93 -3.12266 -0.00011 -0.00074 -0.00168 -0.00242 -3.12508 D94 -0.98241 -0.00002 -0.00236 0.00033 -0.00203 -0.98444 D95 1.04677 -0.00007 -0.00080 -0.00122 -0.00202 1.04475 D96 -0.87111 -0.00023 0.00028 0.00156 0.00183 -0.86927 D97 1.24743 -0.00007 0.00075 0.00119 0.00194 1.24937 D98 -2.98710 -0.00005 0.00055 0.00071 0.00125 -2.98584 D99 1.17583 -0.00014 -0.00029 0.00223 0.00193 1.17777 D100 -2.98882 0.00002 0.00018 0.00186 0.00204 -2.98678 D101 -0.94016 0.00005 -0.00002 0.00138 0.00136 -0.93881 D102 -3.01738 -0.00012 0.00033 0.00234 0.00267 -3.01471 D103 -0.89885 0.00004 0.00081 0.00197 0.00278 -0.89607 D104 1.14981 0.00007 0.00060 0.00149 0.00209 1.15190 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.153601 0.001800 NO RMS Displacement 0.017163 0.001200 NO Predicted change in Energy=-3.885931D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.065946 -1.789349 -0.323625 2 16 0 -2.929310 -1.339554 0.364732 3 16 0 -2.567830 1.661350 -0.847845 4 16 0 -1.245932 1.226577 0.574121 5 7 0 1.666298 1.528633 -0.470566 6 7 0 1.562177 -0.261878 1.767346 7 7 0 1.888978 -1.221789 -0.986374 8 6 0 1.089916 2.651411 -1.253340 9 6 0 2.027117 2.004494 0.893845 10 6 0 2.510851 0.860619 1.803174 11 6 0 0.678128 -0.286960 2.930565 12 6 0 2.148303 -1.576338 1.499925 13 6 0 2.816492 -1.638829 0.124616 14 6 0 1.534864 -2.428808 -1.772571 15 6 0 2.547107 -0.263081 -1.917697 16 6 0 2.874832 1.035700 -1.201592 17 1 0 1.848693 3.446312 -1.389122 18 1 0 0.777803 2.271602 -2.239794 19 1 0 0.216094 3.060360 -0.733749 20 1 0 1.114924 2.455766 1.321378 21 1 0 2.801452 2.796165 0.827023 22 1 0 3.517460 0.518758 1.514858 23 1 0 2.614705 1.261100 2.830008 24 1 0 1.206954 -0.602616 3.856333 25 1 0 0.261131 0.721198 3.090524 26 1 0 -0.160331 -0.978222 2.732745 27 1 0 1.317138 -2.305628 1.530035 28 1 0 2.893975 -1.879731 2.269814 29 1 0 3.718150 -1.011055 0.097682 30 1 0 3.159473 -2.670848 -0.060000 31 1 0 1.102840 -3.187290 -1.103370 32 1 0 0.796913 -2.161336 -2.542108 33 1 0 2.443709 -2.842839 -2.248205 34 1 0 1.826016 -0.073712 -2.733080 35 1 0 3.461869 -0.711457 -2.356897 36 1 0 3.702838 0.905098 -0.492483 37 1 0 3.211953 1.788899 -1.933780 38 16 0 -3.783336 -0.180210 -1.029140 39 28 0 0.310652 -0.059562 -0.268971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.036732 0.000000 3 S 3.799709 3.256752 0.000000 4 S 3.151849 3.076139 1.989580 0.000000 5 N 4.300669 5.481226 4.252974 3.108648 0.000000 6 N 3.689493 4.827232 5.253093 3.394814 2.867929 7 N 3.081062 5.005523 5.309880 4.272857 2.807217 8 C 5.023192 5.890682 3.811004 3.290281 1.485120 9 C 5.044058 6.002399 4.925929 3.379383 1.489379 10 C 4.933465 6.041955 5.784641 3.969624 2.515830 11 C 3.986065 4.550281 5.348695 3.397886 3.980018 12 C 3.701635 5.208347 6.183571 4.498253 3.708910 13 C 3.911125 5.758599 6.389662 4.991582 3.421988 14 C 3.045089 5.067878 5.866566 5.157676 4.168193 15 C 4.233759 6.029878 5.568716 4.776545 2.465817 16 C 4.927622 6.463998 5.489912 4.491134 1.495973 17 H 6.086259 6.986403 4.794240 4.284653 2.134129 18 H 4.854116 5.793677 3.674669 3.620179 2.114614 19 H 5.033042 5.519010 3.117768 2.685294 2.125687 20 H 5.048092 5.628095 4.347332 2.764587 2.091566 21 H 6.108003 7.082339 5.737785 4.348435 2.139847 22 H 5.451146 6.807126 6.627114 4.906720 2.896300 23 H 5.726940 6.601295 6.367533 4.471548 3.444537 24 H 4.903719 5.462878 6.442346 4.487261 4.845129 25 H 4.440765 4.674993 4.939398 2.976396 3.912519 26 H 3.289296 3.661324 5.058065 3.270983 4.458934 27 H 3.062954 4.508165 6.040216 4.467614 4.338879 28 H 4.734456 6.150754 7.217365 5.446408 4.542446 29 H 4.865266 6.660927 6.895601 5.465903 3.314064 30 H 4.324431 6.247081 7.224308 5.916048 4.475911 31 H 2.695528 4.672011 6.086741 5.273796 4.791436 32 H 2.920665 4.796851 5.367024 5.036075 4.320068 33 H 4.139025 6.160896 6.882169 6.175688 4.782691 34 H 4.136705 5.814802 5.086299 4.697361 2.777048 35 H 5.079090 6.974879 6.653173 5.874541 3.435160 36 H 5.479951 7.053983 6.326095 5.072605 2.129970 37 H 5.804902 7.265363 5.882297 5.145728 2.144245 38 S 3.235937 2.004075 2.213971 3.314802 5.738525 39 Ni 2.211373 3.540807 3.403277 2.188130 2.097804 6 7 8 9 10 6 N 0.000000 7 N 2.934485 0.000000 8 C 4.223129 3.963767 0.000000 9 C 2.472977 3.736738 2.430484 0.000000 10 C 1.470124 3.536202 3.816840 1.539262 0.000000 11 C 1.461250 4.205053 5.129196 3.349442 2.438610 12 C 1.463852 2.524804 5.155047 3.633783 2.482370 13 C 2.483518 1.506155 4.825555 3.806393 3.026254 14 C 4.150584 1.483374 5.126031 5.196754 4.955687 15 C 3.814397 1.489838 3.325513 3.649254 3.887016 16 C 3.495906 2.472748 2.408136 2.459276 3.031791 17 H 4.878119 4.685616 1.107270 2.706033 4.161131 18 H 4.805302 3.874217 1.102161 3.384055 4.619514 19 H 4.370890 4.604255 1.095802 2.654001 4.067032 20 H 2.790074 4.410135 2.582261 1.103869 2.173761 21 H 3.430982 4.501663 2.697817 1.109415 2.187158 22 H 2.120442 3.455086 4.254891 2.194126 1.101480 23 H 2.134603 4.610444 4.575115 2.155602 1.107050 24 H 2.146195 4.929538 6.058972 4.030636 2.838427 25 H 2.099991 4.800644 4.825118 3.096927 2.595756 26 H 2.100519 4.253333 5.534097 4.130748 3.373522 27 H 2.072023 2.798932 5.689555 4.414291 3.394801 28 H 2.154903 3.470686 6.016517 4.210930 2.806074 29 H 2.827943 2.136692 4.706010 3.547817 2.805251 30 H 3.419603 2.138246 5.833829 4.904169 4.045168 31 H 4.124322 2.120116 5.840640 5.638952 5.178422 32 H 4.771264 2.120298 4.990922 5.538350 5.563386 33 H 4.854184 2.127850 5.745371 5.791603 5.489424 34 H 4.512078 2.091179 3.187126 4.184970 4.681835 35 H 4.562929 2.147733 4.260619 4.472385 4.547752 36 H 3.324317 2.838603 3.233554 2.436928 2.587055 37 H 4.541561 3.422293 2.389553 3.073399 3.913831 38 S 6.033367 5.767311 5.640650 6.498629 6.980123 39 Ni 2.398715 2.087235 2.987576 2.925530 3.159334 11 12 13 14 15 11 C 0.000000 12 C 2.422940 0.000000 13 C 3.778029 1.530313 0.000000 14 C 5.238416 3.436895 2.421974 0.000000 15 C 5.196084 3.682911 2.477154 2.395010 0.000000 16 C 4.863091 3.827373 2.985856 3.758237 1.518894 17 H 5.828142 5.802015 5.393209 5.895978 3.811400 18 H 5.769643 5.538088 5.003814 4.783857 3.107861 19 H 4.984498 5.497427 5.438864 5.740146 4.228548 20 H 3.209801 4.166248 4.592743 5.797235 4.464849 21 H 4.294072 4.471934 4.490298 5.971807 4.117907 22 H 3.273410 2.502847 2.660698 4.840044 3.651751 23 H 2.481317 3.168235 3.971078 5.997101 4.986822 24 H 1.111910 2.717891 4.194051 5.926809 5.937231 25 H 1.102659 3.371958 4.571237 5.932506 5.592564 26 H 1.104531 2.684656 4.012507 5.027501 5.428468 27 H 2.538669 1.106167 2.160529 3.312066 4.191858 28 H 2.807755 1.113913 2.160072 4.299947 4.502124 29 H 4.217970 2.179507 1.099005 3.205403 2.447970 30 H 4.558889 2.157263 1.103078 2.372939 3.102156 31 H 4.986474 3.235012 2.615776 1.099895 3.361552 32 H 5.785978 4.301919 3.385724 1.099227 2.656397 33 H 6.038994 3.967337 2.686798 1.106186 2.602898 34 H 5.782733 4.503342 3.405446 2.560043 1.104845 35 H 5.990548 4.165159 2.726616 2.646522 1.109381 36 H 4.720925 3.541722 2.763691 4.177759 2.175222 37 H 5.864411 4.924075 4.017799 4.541769 2.157058 38 S 5.966181 6.597703 6.856854 5.821695 6.393037 39 Ni 3.228588 2.967585 2.988014 3.061508 2.785937 16 17 18 19 20 16 C 0.000000 17 H 2.626629 0.000000 18 H 2.646289 1.802884 0.000000 19 H 3.374465 1.801070 1.790483 0.000000 20 H 3.388103 2.977651 3.581830 2.323138 0.000000 21 H 2.686987 2.498347 3.711561 3.031482 1.790150 22 H 2.838891 4.448422 4.967453 4.734448 3.092187 23 H 4.046267 4.812794 5.486184 4.657364 2.439782 24 H 5.572118 6.657360 6.753374 5.955506 3.973433 25 H 5.035137 5.478487 5.575212 4.483165 2.620604 26 H 5.361633 6.372006 6.013950 5.335581 3.925622 27 H 4.588319 6.472159 5.954287 5.927128 4.770252 28 H 4.533295 6.545774 6.484467 6.371572 4.781327 29 H 2.566809 5.057033 4.988514 5.434344 4.504783 30 H 3.888798 6.395652 5.903530 6.477976 5.689513 31 H 4.580747 6.681513 5.585392 6.321081 6.141956 32 H 4.041753 5.820767 4.443276 5.556404 6.028705 33 H 4.040338 6.375381 5.378924 6.488729 6.525550 34 H 2.162468 3.767932 2.615833 4.051122 4.831412 35 H 2.175293 4.563548 4.014544 5.234145 5.391582 36 H 1.097947 3.271022 3.671002 4.106185 3.520222 37 H 1.103204 2.214080 2.500346 3.468698 3.929160 38 S 6.770479 6.708279 5.317994 5.155967 6.038730 39 Ni 2.940136 3.988917 3.088155 3.155769 3.082684 21 22 23 24 25 21 H 0.000000 22 H 2.484425 0.000000 23 H 2.530464 1.759449 0.000000 24 H 4.823988 3.475403 2.551185 0.000000 25 H 3.985243 3.623174 2.428719 1.798202 0.000000 26 H 5.162358 4.153354 3.567191 1.809142 1.787083 27 H 5.359637 3.580336 4.011878 2.885144 3.565383 28 H 4.894304 2.590645 3.202597 2.644637 3.790814 29 H 3.983365 2.094992 3.721006 4.538764 4.889661 30 H 5.550065 3.575181 4.910106 4.840204 5.461883 31 H 6.512559 5.140068 6.127428 5.593749 5.794265 32 H 6.320288 5.571647 6.623977 6.598317 6.350008 33 H 6.432991 5.158868 6.531447 6.619180 6.779973 34 H 4.675682 4.610530 5.775094 6.639529 6.082361 35 H 4.782981 4.062881 5.613613 6.610651 6.478551 36 H 2.475829 2.052569 3.514217 5.235918 4.971630 37 H 2.967344 3.687777 4.830006 6.577597 5.923763 38 S 7.460804 7.762868 7.609556 6.996375 5.843106 39 Ni 3.944676 3.714851 4.081236 4.256336 3.449384 26 27 28 29 30 26 H 0.000000 27 H 2.321947 0.000000 28 H 3.218044 1.793063 0.000000 29 H 4.689056 3.080975 2.480326 0.000000 30 H 4.656770 2.460852 2.474750 1.758379 0.000000 31 H 4.603408 2.785331 4.036861 3.608098 2.363276 32 H 5.490004 4.107773 5.256573 4.101861 3.464412 33 H 5.921797 3.979051 4.641423 3.237718 2.308709 34 H 5.885488 4.838859 5.425052 3.531572 3.958356 35 H 6.252676 4.716936 4.805602 2.486041 3.034204 36 H 5.373366 4.482288 4.004973 2.005037 3.642757 37 H 6.387936 5.688013 5.588395 3.496115 4.837681 38 S 5.283443 6.089468 7.639238 7.631011 7.439429 39 Ni 3.174282 3.048647 4.053640 3.556798 3.870176 31 32 33 34 35 31 H 0.000000 32 H 1.793359 0.000000 33 H 1.796447 1.806312 0.000000 34 H 3.587938 2.335315 2.878317 0.000000 35 H 3.642265 3.039481 2.364583 1.795619 0.000000 36 H 4.886800 4.695570 4.326083 3.082338 2.479386 37 H 5.468125 4.669779 4.705535 2.455407 2.548189 38 S 5.737835 5.214654 6.881265 5.863411 7.384996 39 Ni 3.332636 3.133855 4.026652 2.892812 3.835957 36 37 38 39 36 H 0.000000 37 H 1.760515 0.000000 38 S 7.583450 7.323240 0.000000 39 Ni 3.533759 3.821773 4.165712 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.148833 -1.746809 -0.212988 2 16 0 -2.928624 -1.326656 0.683724 3 16 0 -2.669234 1.729862 -0.410285 4 16 0 -1.212569 1.221189 0.845823 5 7 0 1.580116 1.566773 -0.475227 6 7 0 1.690883 -0.332600 1.670729 7 7 0 1.727387 -1.155178 -1.145870 8 6 0 0.935689 2.728713 -1.138695 9 6 0 2.082027 1.973136 0.866863 10 6 0 2.647044 0.784083 1.664507 11 6 0 0.929997 -0.413087 2.915649 12 6 0 2.236315 -1.633746 1.280362 13 6 0 2.760141 -1.629568 -0.157500 14 6 0 1.285417 -2.320585 -1.950163 15 6 0 2.294537 -0.153139 -2.091321 16 6 0 2.703823 1.107478 -1.349451 17 1 0 1.682863 3.527276 -1.312112 18 1 0 0.521556 2.399338 -2.105528 19 1 0 0.122696 3.113722 -0.512922 20 1 0 1.221802 2.405103 1.407181 21 1 0 2.851691 2.764998 0.760208 22 1 0 3.616256 0.454200 1.258229 23 1 0 2.858295 1.132674 2.693787 24 1 0 1.548050 -0.775894 3.765782 25 1 0 0.539432 0.587015 3.166868 26 1 0 0.070326 -1.091316 2.770877 27 1 0 1.406863 -2.361319 1.359426 28 1 0 3.054263 -1.977148 1.954037 29 1 0 3.659243 -1.003738 -0.245619 30 1 0 3.074375 -2.652069 -0.426816 31 1 0 0.918005 -3.110229 -1.278418 32 1 0 0.474904 -2.013098 -2.626046 33 1 0 2.137694 -2.712954 -2.536096 34 1 0 1.495503 0.078577 -2.818325 35 1 0 3.156149 -0.581640 -2.643352 36 1 0 3.598826 0.939447 -0.736081 37 1 0 2.970361 1.895244 -2.074324 38 16 0 -3.911319 -0.097011 -0.556680 39 28 0 0.239695 -0.025716 -0.214399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4079256 0.2201585 0.2007819 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3069.5642621811 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54542 LenP2D= 113170. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 4.95D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999982 0.005121 -0.003230 -0.000269 Ang= 0.69 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+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 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. Inv3: Mode=1 IEnd= 21115227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2571 1803. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1178 665. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 5 DX= 1.81D-01 DF= -1.29D-06 DXR= 7.28D-02 DFR= 5.34D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Minimum is close to point 3 DX= -1.83D-02 DF= -1.90D-07 DXR= 6.49D-02 DFR= 4.23D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 2 DX= 2.78D-02 DF= -9.90D-08 DXR= 8.49D-02 DFR= 7.26D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 2 DX= -2.45D-02 DF= -8.11D-08 DXR= 8.91D-02 DFR= 8.00D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=5.15D-05 Max=4.79D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.10D-06 Max=8.68D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.83D-05 Max=2.42D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.54D-05 Max=5.25D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.32D-05 Max=1.33D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.41D-05 Max=8.19D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.06D-05 Max=1.31D-03 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.82D-06 Max=2.34D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.65D-06 Max=3.16D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.06D-06 Max=1.72D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-06 Max=4.92D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.44D-07 Max=2.95D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.85D-07 Max=2.05D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.51D-07 Max=8.92D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.60D-08 Max=6.59D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.19D-08 Max=2.88D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.98D-08 Max=2.60D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.78D-08 Max=9.65D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=8.59D-09 Max=4.06D-07 NDo= 1 Linear equations converged to 4.135D-08 4.135D-07 after 18 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -2.62D-05 DF= 0.00D+00 DXR= 2.62D-05 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.41D-07 Max=3.98D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=6.20D-07 Max=4.67D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.38D-07 Max=5.17D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.48D-07 Max=2.53D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.99D-07 Max=2.29D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.16D-07 Max=1.82D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.62D-08 Max=3.13D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.72D-08 Max=2.88D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.20D-08 Max=1.52D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.07D-08 Max=6.95D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.55D-09 Max=2.46D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.06D-09 Max=2.17D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.72D-09 Max=1.05D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.04D-09 Max=7.00D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.66D-10 Max=2.84D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.04D-10 Max=1.62D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.84D-10 Max=9.58D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.05D-10 Max=4.92D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.46D-11 Max=1.90D-09 NDo= 1 Linear equations converged to 4.066D-10 4.066D-09 after 18 iterations. Error on total polarization charges = 0.02162 SCF Done: E(RMN15L) = -4018.69410973 a.u. after 13 cycles Convg = 0.3045D-09 69 Fock formations. S**2 = 0.0000 -V/T = 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54542 LenP2D= 113170. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000340284 0.000649247 0.000307564 2 16 0.000497902 -0.000617439 0.000284537 3 16 -0.000390168 -0.000201943 0.000208593 4 16 0.000056633 -0.000005047 -0.000271284 5 7 -0.000071559 -0.000041160 -0.000150014 6 7 0.000366503 -0.000081415 0.000286973 7 7 0.000333799 -0.000377458 -0.000088751 8 6 0.000137420 0.000060634 -0.000158258 9 6 0.000058178 -0.000005304 0.000135032 10 6 -0.000192118 0.000258559 0.000450073 11 6 -0.000018478 -0.000097937 -0.000016820 12 6 -0.000122335 0.000265189 -0.000162428 13 6 -0.000460046 0.000520527 -0.000249363 14 6 -0.000137511 0.000612837 0.000326680 15 6 -0.000423089 -0.000021724 0.000156144 16 6 -0.000011817 -0.000057727 -0.000073242 17 1 0.000010506 0.000024003 0.000034529 18 1 0.000003628 0.000004366 0.000060523 19 1 0.000053805 0.000040392 0.000021767 20 1 0.000024908 -0.000059801 -0.000086566 21 1 0.000005551 0.000001316 -0.000000348 22 1 -0.000144587 -0.000016312 -0.000052644 23 1 0.000131920 -0.000106641 0.000000159 24 1 0.000019819 -0.000023589 -0.000023738 25 1 0.000042542 -0.000023179 -0.000002029 26 1 0.000057738 0.000012561 0.000015979 27 1 0.000052321 -0.000032909 -0.000005547 28 1 0.000022876 -0.000101287 0.000126932 29 1 0.000204393 0.000038558 -0.000090898 30 1 -0.000009622 -0.000024891 0.000242936 31 1 -0.000077856 -0.000030848 -0.000059813 32 1 -0.000097102 -0.000086203 -0.000090813 33 1 0.000010505 -0.000085526 -0.000108907 34 1 0.000024401 -0.000056345 -0.000016079 35 1 0.000083251 0.000060574 0.000048243 36 1 0.000047683 -0.000117503 -0.000103038 37 1 -0.000063001 0.000002635 0.000031617 38 16 -0.000112862 0.000733597 -0.000639761 39 28 -0.000254414 -0.001012808 -0.000287936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012808 RMS 0.000233658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000816740 RMS 0.000202301 Search for a local minimum. Step number 18 out of a maximum of 228 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 18 DE= -5.16D-05 DEPred=-3.89D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 9.19D-02 DXNew= 1.4071D+00 2.7580D-01 Trust test= 1.33D+00 RLast= 9.19D-02 DXMaxT set to 8.37D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 0 -1 0 Eigenvalues --- 0.00318 0.00504 0.00645 0.00655 0.00689 Eigenvalues --- 0.00741 0.00838 0.01592 0.01821 0.01929 Eigenvalues --- 0.02112 0.02791 0.03089 0.03334 0.03646 Eigenvalues --- 0.03711 0.04217 0.04665 0.04773 0.04930 Eigenvalues --- 0.05055 0.05226 0.05396 0.05585 0.05652 Eigenvalues --- 0.05899 0.06046 0.06172 0.06224 0.06493 Eigenvalues --- 0.06959 0.07245 0.07363 0.07477 0.07501 Eigenvalues --- 0.07547 0.07897 0.08133 0.08304 0.08885 Eigenvalues --- 0.09087 0.09185 0.09248 0.09384 0.09391 Eigenvalues --- 0.09829 0.10744 0.11337 0.12007 0.13003 Eigenvalues --- 0.13381 0.14492 0.15215 0.15712 0.15814 Eigenvalues --- 0.15953 0.15970 0.16000 0.16003 0.16026 Eigenvalues --- 0.16049 0.16111 0.16122 0.16354 0.17232 Eigenvalues --- 0.17874 0.18284 0.18691 0.19260 0.21760 Eigenvalues --- 0.22783 0.23928 0.27168 0.27429 0.28620 Eigenvalues --- 0.29300 0.29687 0.30636 0.31242 0.32266 Eigenvalues --- 0.32442 0.32654 0.32677 0.32721 0.32799 Eigenvalues --- 0.32875 0.32943 0.33014 0.33134 0.33183 Eigenvalues --- 0.33237 0.33281 0.33325 0.33408 0.33469 Eigenvalues --- 0.33497 0.33560 0.33614 0.33720 0.33771 Eigenvalues --- 0.33838 0.34042 0.34213 0.34640 0.35167 Eigenvalues --- 0.35658 0.36078 0.37366 0.38718 0.79148 Eigenvalues --- 1.15489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.88655052D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80770 -0.71018 -0.01190 -0.29060 0.15456 RFO-DIIS coefs: 0.13881 -0.04156 -0.04682 Iteration 1 RMS(Cart)= 0.01567692 RMS(Int)= 0.00027758 Iteration 2 RMS(Cart)= 0.00026192 RMS(Int)= 0.00009048 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84887 -0.00028 -0.00024 -0.00031 -0.00054 3.84832 R2 4.17889 -0.00074 -0.00018 -0.00398 -0.00419 4.17470 R3 3.78715 0.00082 -0.00082 0.00224 0.00144 3.78860 R4 3.75976 0.00004 -0.00091 0.00073 -0.00018 3.75958 R5 4.18380 -0.00031 0.00626 -0.00310 0.00320 4.18700 R6 4.13497 0.00005 -0.00570 0.00162 -0.00411 4.13086 R7 2.80647 0.00004 -0.00034 0.00021 -0.00013 2.80634 R8 2.81452 0.00005 -0.00079 0.00083 0.00004 2.81456 R9 2.82698 -0.00016 -0.00005 0.00005 0.00001 2.82699 R10 2.77813 0.00002 -0.00020 -0.00006 -0.00025 2.77788 R11 2.76136 -0.00008 0.00014 0.00011 0.00025 2.76162 R12 2.76628 -0.00063 -0.00014 -0.00021 -0.00036 2.76592 R13 4.53291 0.00024 -0.00415 0.00310 -0.00105 4.53187 R14 2.84622 0.00013 0.00085 -0.00113 -0.00028 2.84594 R15 2.80317 -0.00030 -0.00014 -0.00089 -0.00103 2.80214 R16 2.81539 -0.00013 0.00021 -0.00045 -0.00025 2.81514 R17 2.09244 0.00002 0.00005 -0.00001 0.00004 2.09248 R18 2.08278 -0.00005 0.00002 -0.00013 -0.00011 2.08267 R19 2.07076 -0.00002 0.00005 0.00007 0.00013 2.07089 R20 2.90878 -0.00004 0.00002 -0.00028 -0.00026 2.90852 R21 2.08601 -0.00008 -0.00018 -0.00008 -0.00026 2.08575 R22 2.09649 0.00001 0.00001 -0.00002 -0.00001 2.09648 R23 2.08150 -0.00011 -0.00022 -0.00004 -0.00026 2.08124 R24 2.09202 -0.00003 -0.00010 -0.00011 -0.00020 2.09182 R25 2.10120 -0.00001 -0.00009 0.00001 -0.00008 2.10113 R26 2.08372 -0.00003 0.00005 -0.00000 0.00005 2.08377 R27 2.08726 -0.00005 -0.00004 -0.00019 -0.00024 2.08702 R28 2.89187 -0.00004 -0.00030 0.00013 -0.00017 2.89170 R29 2.09035 -0.00002 0.00019 -0.00006 0.00013 2.09048 R30 2.10499 0.00013 0.00027 0.00014 0.00041 2.10540 R31 2.07682 0.00019 0.00037 -0.00001 0.00036 2.07718 R32 2.08452 -0.00002 -0.00035 0.00024 -0.00011 2.08441 R33 2.07850 0.00002 0.00025 -0.00002 0.00023 2.07873 R34 2.07724 0.00011 0.00014 -0.00001 0.00013 2.07737 R35 2.09039 0.00009 -0.00006 0.00024 0.00019 2.09057 R36 2.87029 -0.00021 0.00019 -0.00017 0.00002 2.87031 R37 2.08786 -0.00002 -0.00012 -0.00002 -0.00014 2.08771 R38 2.09643 0.00003 -0.00005 0.00015 0.00010 2.09652 R39 2.07482 -0.00002 -0.00005 0.00004 -0.00001 2.07481 R40 2.08475 -0.00004 -0.00004 -0.00006 -0.00010 2.08466 A1 1.96971 0.00030 0.00260 0.00151 0.00346 1.97318 A2 1.85726 0.00014 -0.00280 0.00149 -0.00163 1.85563 A3 1.81474 0.00012 -0.00125 0.00066 -0.00112 1.81362 A4 1.90256 0.00041 -0.00089 0.00138 0.00032 1.90288 A5 1.91275 -0.00012 -0.00041 -0.00065 -0.00105 1.91169 A6 1.88082 -0.00026 -0.00053 0.00009 -0.00045 1.88037 A7 1.93609 0.00044 0.00040 0.00077 0.00118 1.93727 A8 1.96504 -0.00026 -0.00097 0.00042 -0.00055 1.96449 A9 2.01716 0.00023 0.00030 -0.00048 -0.00017 2.01699 A10 1.86813 0.00024 0.00225 0.00057 0.00282 1.87095 A11 1.95223 0.00010 -0.00025 -0.00023 -0.00048 1.95174 A12 1.94075 0.00041 -0.00102 0.00103 0.00000 1.94075 A13 1.70072 -0.00073 -0.00010 -0.00139 -0.00149 1.69923 A14 1.88878 0.00041 0.00017 0.00033 0.00050 1.88928 A15 1.94685 -0.00018 0.00017 0.00020 0.00037 1.94722 A16 1.87313 -0.00014 0.00105 -0.00057 0.00049 1.87362 A17 1.91922 -0.00003 0.00017 -0.00014 0.00002 1.91925 A18 1.89771 -0.00000 0.00048 0.00019 0.00066 1.89838 A19 1.91953 0.00001 -0.00004 -0.00011 -0.00015 1.91938 A20 1.90889 0.00003 0.00036 0.00013 0.00049 1.90938 A21 1.91419 -0.00003 -0.00073 -0.00018 -0.00091 1.91328 A22 1.90411 0.00002 -0.00023 0.00012 -0.00011 1.90400 A23 1.96047 0.00009 -0.00103 0.00089 -0.00014 1.96033 A24 1.86004 -0.00020 -0.00048 -0.00023 -0.00071 1.85933 A25 1.91974 0.00010 0.00037 -0.00028 0.00008 1.91982 A26 1.91208 0.00011 0.00041 -0.00016 0.00024 1.91231 A27 1.92467 -0.00013 -0.00015 -0.00001 -0.00016 1.92451 A28 1.88428 0.00003 0.00096 -0.00024 0.00072 1.88500 A29 1.92860 0.00036 -0.00179 0.00040 -0.00140 1.92720 A30 1.92449 -0.00029 -0.00069 -0.00040 -0.00110 1.92339 A31 1.93837 0.00003 0.00091 0.00015 0.00107 1.93944 A32 1.94250 -0.00010 -0.00105 -0.00068 -0.00174 1.94076 A33 1.88452 -0.00006 0.00265 0.00053 0.00318 1.88770 A34 1.84349 0.00005 0.00016 -0.00000 0.00016 1.84366 A35 1.96050 -0.00005 -0.00026 -0.00028 -0.00054 1.95997 A36 1.90560 -0.00001 -0.00014 0.00021 0.00007 1.90566 A37 1.90438 0.00001 0.00005 0.00013 0.00018 1.90456 A38 1.89509 0.00002 -0.00032 0.00010 -0.00022 1.89486 A39 1.90973 0.00001 0.00030 -0.00034 -0.00003 1.90970 A40 1.88716 0.00002 0.00039 0.00020 0.00058 1.88774 A41 1.95592 -0.00017 -0.00012 0.00089 0.00077 1.95669 A42 1.86104 0.00002 -0.00053 -0.00001 -0.00054 1.86049 A43 1.96746 0.00010 0.00044 0.00005 0.00048 1.96794 A44 1.90247 -0.00020 0.00004 -0.00061 -0.00057 1.90189 A45 1.89414 0.00029 0.00071 0.00008 0.00079 1.89493 A46 1.88033 -0.00006 -0.00060 -0.00048 -0.00108 1.87925 A47 1.96354 -0.00011 -0.00118 0.00080 -0.00038 1.96316 A48 1.90603 -0.00008 0.00062 -0.00014 0.00048 1.90651 A49 1.90400 0.00027 0.00063 0.00004 0.00066 1.90466 A50 1.93577 0.00035 0.00098 0.00078 0.00176 1.93754 A51 1.90115 -0.00040 -0.00061 -0.00129 -0.00190 1.89925 A52 1.84962 -0.00002 -0.00041 -0.00026 -0.00067 1.84895 A53 1.90967 0.00006 -0.00019 0.00051 0.00032 1.90998 A54 1.91061 0.00011 0.00041 0.00013 0.00055 1.91115 A55 1.91379 0.00013 0.00031 0.00020 0.00051 1.91430 A56 1.90715 -0.00013 -0.00027 -0.00054 -0.00082 1.90633 A57 1.90309 -0.00006 0.00026 -0.00018 0.00008 1.90317 A58 1.91945 -0.00011 -0.00053 -0.00011 -0.00064 1.91881 A59 1.92926 0.00004 -0.00039 0.00050 0.00011 1.92937 A60 1.85806 0.00007 0.00008 0.00010 0.00019 1.85824 A61 1.93013 -0.00006 -0.00058 0.00009 -0.00049 1.92964 A62 1.92006 0.00004 0.00071 0.00038 0.00109 1.92115 A63 1.93300 -0.00008 -0.00018 -0.00090 -0.00108 1.93192 A64 1.89153 0.00001 0.00038 -0.00012 0.00026 1.89179 A65 1.91541 -0.00028 0.00060 0.00021 0.00080 1.91622 A66 1.91010 0.00032 0.00041 0.00034 0.00075 1.91085 A67 1.92434 -0.00007 -0.00066 0.00017 -0.00049 1.92385 A68 1.94497 -0.00014 -0.00075 -0.00035 -0.00110 1.94387 A69 1.91434 0.00021 0.00071 -0.00043 0.00029 1.91462 A70 1.85397 -0.00002 -0.00036 0.00005 -0.00030 1.85367 A71 1.76223 -0.00007 -0.00123 0.00064 -0.00104 1.76120 A72 1.59726 -0.00006 -0.00286 0.00014 -0.00301 1.59425 A73 1.85438 0.00013 0.00327 0.00136 0.00483 1.85921 A74 1.66458 0.00036 0.00054 0.00107 0.00171 1.66629 D1 1.24872 -0.00024 -0.02294 -0.00256 -0.02588 1.22284 D2 0.00822 0.00001 0.03340 0.00076 0.03417 0.04239 D3 1.68450 0.00037 0.03331 0.00199 0.03533 1.71983 D4 -1.19608 0.00009 -0.02022 0.00176 -0.01817 -1.21425 D5 1.34146 -0.00038 -0.01746 -0.00154 -0.01934 1.32212 D6 0.01191 0.00028 0.03340 0.00004 0.03333 0.04524 D7 -1.28225 0.00008 -0.02361 0.00061 -0.02266 -1.30491 D8 -3.14061 -0.00006 -0.02663 -0.00083 -0.02729 3.11528 D9 1.10522 0.00014 0.00375 -0.00089 0.00286 1.10808 D10 -3.08841 0.00016 0.00458 -0.00069 0.00388 -3.08453 D11 -1.00451 0.00019 0.00457 -0.00050 0.00407 -1.00044 D12 -1.00331 -0.00016 0.00382 -0.00150 0.00232 -1.00098 D13 1.08625 -0.00014 0.00465 -0.00131 0.00334 1.08959 D14 -3.11304 -0.00011 0.00464 -0.00111 0.00353 -3.10950 D15 3.04944 0.00020 -0.00056 0.00015 -0.00041 3.04903 D16 0.95537 0.00015 -0.00014 -0.00001 -0.00016 0.95522 D17 -1.08291 0.00018 -0.00120 0.00055 -0.00065 -1.08357 D18 -1.15906 0.00007 -0.00122 0.00033 -0.00090 -1.15996 D19 3.03006 0.00001 -0.00081 0.00016 -0.00065 3.02941 D20 0.99178 0.00004 -0.00187 0.00073 -0.00115 0.99063 D21 -1.80860 -0.00018 0.00128 -0.00141 -0.00012 -1.80873 D22 2.33513 -0.00003 0.00157 -0.00133 0.00023 2.33536 D23 0.30194 -0.00015 0.00214 -0.00169 0.00044 0.30238 D24 2.38075 -0.00013 0.00188 -0.00112 0.00075 2.38150 D25 0.24130 0.00003 0.00216 -0.00105 0.00111 0.24241 D26 -1.79189 -0.00009 0.00273 -0.00141 0.00132 -1.79057 D27 -1.75497 -0.00018 0.00033 -0.00177 -0.00145 -1.75641 D28 2.37338 -0.00010 0.00340 -0.00091 0.00248 2.37586 D29 0.33600 0.00000 0.00307 -0.00075 0.00231 0.33832 D30 2.25499 -0.00029 0.00135 -0.00139 -0.00004 2.25495 D31 0.10015 -0.00021 0.00442 -0.00053 0.00389 0.10404 D32 -1.93722 -0.00011 0.00409 -0.00037 0.00372 -1.93350 D33 0.38278 0.00034 -0.00002 0.00017 0.00015 0.38293 D34 -1.77206 0.00042 0.00305 0.00103 0.00408 -1.76798 D35 2.47375 0.00052 0.00272 0.00119 0.00391 2.47766 D36 -1.26592 0.00007 0.00202 0.00035 0.00237 -1.26355 D37 0.83727 0.00007 0.00135 0.00044 0.00179 0.83906 D38 2.89643 0.00009 0.00177 0.00087 0.00264 2.89906 D39 1.03992 0.00025 0.00133 -0.00016 0.00118 1.04110 D40 -3.14007 0.00025 0.00066 -0.00007 0.00060 -3.13948 D41 -1.08092 0.00027 0.00108 0.00036 0.00145 -1.07947 D42 2.92093 -0.00035 0.00051 -0.00139 -0.00088 2.92005 D43 -1.25906 -0.00036 -0.00016 -0.00130 -0.00146 -1.26052 D44 0.80009 -0.00033 0.00026 -0.00087 -0.00061 0.79948 D45 -1.08427 -0.00038 -0.00042 -0.00090 -0.00133 -1.08559 D46 3.11858 -0.00005 -0.00007 -0.00065 -0.00072 3.11786 D47 1.05875 -0.00005 0.00076 -0.00009 0.00067 1.05942 D48 2.91954 -0.00032 0.00094 -0.00084 0.00011 2.91965 D49 0.83921 0.00001 0.00130 -0.00059 0.00071 0.83992 D50 -1.22062 0.00001 0.00212 -0.00002 0.00210 -1.21852 D51 0.88726 -0.00044 0.00224 -0.00121 0.00103 0.88829 D52 -1.19307 -0.00011 0.00260 -0.00096 0.00164 -1.19143 D53 3.03028 -0.00011 0.00342 -0.00040 0.00303 3.03331 D54 3.11438 -0.00020 -0.00110 -0.00024 -0.00122 3.11316 D55 -1.54289 -0.00014 -0.00356 0.00038 -0.00333 -1.54621 D56 -1.01597 -0.00010 -0.00145 0.00130 -0.00002 -1.01599 D57 0.60994 -0.00004 -0.00391 0.00192 -0.00213 0.60782 D58 1.02532 -0.00022 -0.00215 0.00070 -0.00131 1.02401 D59 2.65123 -0.00016 -0.00461 0.00131 -0.00342 2.64782 D60 -1.90235 0.00042 0.00097 -0.00111 -0.00014 -1.90250 D61 2.22354 0.00010 0.00007 -0.00257 -0.00250 2.22104 D62 0.20937 0.00002 -0.00013 -0.00220 -0.00233 0.20704 D63 2.32416 0.00044 -0.00053 -0.00074 -0.00127 2.32289 D64 0.16687 0.00012 -0.00144 -0.00219 -0.00363 0.16325 D65 -1.84730 0.00004 -0.00163 -0.00182 -0.00346 -1.85076 D66 0.97626 0.00007 0.00275 -0.00041 0.00234 0.97860 D67 3.06579 0.00001 0.00255 -0.00069 0.00186 3.06765 D68 -1.11024 0.00002 0.00235 -0.00062 0.00174 -1.10850 D69 3.07954 0.00000 0.00366 -0.00032 0.00333 3.08287 D70 -1.11412 -0.00006 0.00346 -0.00059 0.00286 -1.11126 D71 0.99304 -0.00004 0.00326 -0.00052 0.00273 0.99577 D72 -1.12860 0.00019 0.00162 0.00076 0.00237 -1.12623 D73 3.06971 0.00008 0.00092 -0.00003 0.00090 3.07060 D74 1.01851 0.00006 0.00072 0.00001 0.00073 1.01924 D75 3.08852 -0.00012 0.00066 0.00060 0.00125 3.08977 D76 1.00365 -0.00023 -0.00004 -0.00019 -0.00023 1.00342 D77 -1.04755 -0.00025 -0.00024 -0.00015 -0.00039 -1.04794 D78 -0.87460 0.00031 0.00141 0.00027 0.00168 -0.87292 D79 1.26978 0.00012 -0.00149 -0.00043 -0.00191 1.26787 D80 -2.99770 0.00008 -0.00032 -0.00049 -0.00081 -2.99850 D81 1.18897 0.00018 0.00044 0.00043 0.00087 1.18984 D82 -2.94983 -0.00001 -0.00246 -0.00027 -0.00273 -2.95256 D83 -0.93412 -0.00004 -0.00129 -0.00033 -0.00162 -0.93575 D84 -3.02268 0.00020 0.00178 0.00002 0.00180 -3.02088 D85 -0.87829 0.00001 -0.00112 -0.00068 -0.00180 -0.88009 D86 1.13741 -0.00002 0.00005 -0.00074 -0.00069 1.13672 D87 -0.94107 0.00017 -0.00218 0.00078 -0.00139 -0.94246 D88 1.19958 0.00024 -0.00148 0.00175 0.00026 1.19984 D89 -3.05442 0.00018 -0.00178 0.00111 -0.00067 -3.05510 D90 1.11473 -0.00004 -0.00288 0.00091 -0.00197 1.11276 D91 -3.02781 0.00003 -0.00219 0.00188 -0.00031 -3.02813 D92 -0.99863 -0.00003 -0.00249 0.00124 -0.00125 -0.99988 D93 -3.12508 -0.00006 -0.00317 0.00005 -0.00313 -3.12821 D94 -0.98444 0.00001 -0.00248 0.00101 -0.00147 -0.98591 D95 1.04475 -0.00005 -0.00278 0.00037 -0.00241 1.04234 D96 -0.86927 -0.00023 -0.00008 -0.00037 -0.00046 -0.86973 D97 1.24937 -0.00012 0.00034 -0.00003 0.00031 1.24968 D98 -2.98584 -0.00010 -0.00010 -0.00044 -0.00055 -2.98639 D99 1.17777 -0.00011 0.00022 0.00029 0.00050 1.17827 D100 -2.98678 0.00001 0.00065 0.00062 0.00127 -2.98551 D101 -0.93881 0.00003 0.00020 0.00021 0.00041 -0.93839 D102 -3.01471 -0.00012 0.00104 -0.00020 0.00084 -3.01387 D103 -0.89607 -0.00000 0.00147 0.00014 0.00161 -0.89446 D104 1.15190 0.00001 0.00103 -0.00027 0.00075 1.15265 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.142625 0.001800 NO RMS Displacement 0.015719 0.001200 NO Predicted change in Energy=-2.425315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.065633 -1.793373 -0.315738 2 16 0 -2.947917 -1.336720 0.313214 3 16 0 -2.551624 1.681337 -0.846175 4 16 0 -1.251147 1.213264 0.584809 5 7 0 1.661368 1.527108 -0.466080 6 7 0 1.568526 -0.260130 1.771309 7 7 0 1.885342 -1.224290 -0.983055 8 6 0 1.080343 2.649118 -1.246384 9 6 0 2.027905 2.005149 0.896065 10 6 0 2.516490 0.862870 1.804570 11 6 0 0.689176 -0.286203 2.938231 12 6 0 2.154913 -1.573944 1.502322 13 6 0 2.818103 -1.637555 0.124747 14 6 0 1.530362 -2.432444 -1.766083 15 6 0 2.536652 -0.264524 -1.917866 16 6 0 2.866199 1.034849 -1.203655 17 1 0 1.838712 3.443303 -1.388643 18 1 0 0.759879 2.268583 -2.229808 19 1 0 0.211183 3.060167 -0.720526 20 1 0 1.116933 2.455865 1.326425 21 1 0 2.801509 2.797140 0.824793 22 1 0 3.521145 0.521393 1.509581 23 1 0 2.626510 1.261727 2.831278 24 1 0 1.222956 -0.599871 3.861780 25 1 0 0.270942 0.721276 3.099410 26 1 0 -0.148320 -0.979651 2.744733 27 1 0 1.324101 -2.303603 1.535512 28 1 0 2.902621 -1.877569 2.270455 29 1 0 3.719788 -1.009760 0.092025 30 1 0 3.161037 -2.669907 -0.057732 31 1 0 1.100173 -3.190318 -1.094815 32 1 0 0.790149 -2.167405 -2.534385 33 1 0 2.438084 -2.846850 -2.243760 34 1 0 1.811541 -0.077421 -2.730100 35 1 0 3.450615 -0.711199 -2.360578 36 1 0 3.698628 0.904572 -0.499686 37 1 0 3.198559 1.788563 -1.937409 38 16 0 -3.747171 -0.166105 -1.104614 39 28 0 0.308489 -0.064492 -0.259753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.036444 0.000000 3 S 3.816168 3.257283 0.000000 4 S 3.144084 3.074933 1.989484 0.000000 5 N 4.299387 5.482182 4.232914 3.112171 0.000000 6 N 3.693967 4.866554 5.253204 3.395472 2.865091 7 N 3.078542 5.005332 5.305476 4.270530 2.808490 8 C 5.020662 5.877596 3.779941 3.294054 1.485049 9 C 5.046505 6.022176 4.910431 3.387645 1.489399 10 C 4.937908 6.076354 5.777726 3.975636 2.515611 11 C 3.992396 4.606815 5.356839 3.398802 3.977761 12 C 3.704782 5.244915 6.185772 4.495732 3.706037 13 C 3.911740 5.776938 6.386838 4.989751 3.420848 14 C 3.041563 5.057576 5.867882 5.153123 4.169559 15 C 4.228552 6.017293 5.552067 4.774375 2.466526 16 C 4.924077 6.459812 5.467956 4.492546 1.495979 17 H 6.083513 6.975440 4.761707 4.291249 2.134099 18 H 4.847231 5.763066 3.636668 3.616627 2.114996 19 H 5.034974 5.511910 3.090317 2.693206 2.125571 20 H 5.051367 5.650956 4.333404 2.775221 2.090950 21 H 6.109698 7.099747 5.717795 4.357783 2.139920 22 H 5.452382 6.836128 6.616161 4.910057 2.893694 23 H 5.733172 6.645812 6.364967 4.481651 3.445939 24 H 4.910575 5.525528 6.451062 4.488562 4.842171 25 H 4.446698 4.728561 4.945324 2.980272 3.910929 26 H 3.296982 3.725256 5.074578 3.269614 4.457368 27 H 3.065663 4.547419 6.047596 4.461401 4.335258 28 H 4.737354 6.192908 7.219971 5.445038 4.541053 29 H 4.866270 6.679381 6.888602 5.467620 3.314253 30 H 4.324306 6.263730 7.224228 5.912635 4.475566 31 H 2.692421 4.669626 6.093477 5.267008 4.792114 32 H 2.916543 4.772002 5.369387 5.032414 4.322770 33 H 4.135591 6.150416 6.881490 6.172176 4.784866 34 H 4.129378 5.787921 5.067505 4.694097 2.779002 35 H 5.074344 6.962877 6.636604 5.872429 3.435192 36 H 5.478223 7.061215 6.307857 5.076583 2.130518 37 H 5.800295 7.253404 5.853793 5.147080 2.143857 38 S 3.234343 2.004839 2.215664 3.314656 5.703244 39 Ni 2.209157 3.542744 3.401772 2.185957 2.099058 6 7 8 9 10 6 N 0.000000 7 N 2.935387 0.000000 8 C 4.220014 3.964928 0.000000 9 C 2.471553 3.739076 2.429538 0.000000 10 C 1.469990 3.539129 3.815956 1.539123 0.000000 11 C 1.461384 4.205627 5.126414 3.348572 2.438161 12 C 1.463663 2.524287 5.152119 3.632297 2.481965 13 C 2.483930 1.506006 4.824456 3.806394 3.027359 14 C 4.151331 1.482829 5.127853 5.198731 4.957934 15 C 3.814092 1.489707 3.325813 3.650814 3.889467 16 C 3.494472 2.472741 2.407690 2.460293 3.033363 17 H 4.875830 4.685414 1.107290 2.706284 4.161085 18 H 4.801796 3.875722 1.102102 3.383544 4.619299 19 H 4.367608 4.607418 1.095869 2.650832 4.064317 20 H 2.788994 4.412220 2.580316 1.103732 2.173710 21 H 3.429729 4.503285 2.697053 1.109411 2.186916 22 H 2.119435 3.454923 4.252066 2.192647 1.101344 23 H 2.135162 4.612889 4.576331 2.157789 1.106942 24 H 2.145906 4.929612 6.055544 4.028590 2.836363 25 H 2.100175 4.801877 4.822616 3.096769 2.595986 26 H 2.100672 4.253472 5.532322 4.130685 3.373425 27 H 2.071503 2.796978 5.685755 4.412434 3.394221 28 H 2.155241 3.470873 6.014960 4.210650 2.806448 29 H 2.830171 2.137057 4.705890 3.549454 2.808466 30 H 3.418846 2.138558 5.833885 4.904066 4.045260 31 H 4.125533 2.119964 5.841436 5.640670 5.180803 32 H 4.773109 2.120269 4.994203 5.541682 5.566808 33 H 4.854691 2.127817 5.748381 5.793845 5.491552 34 H 4.511665 2.091153 3.189056 4.187240 4.684478 35 H 4.562698 2.147303 4.260440 4.473071 4.549587 36 H 3.324348 2.837905 3.233637 2.439407 2.590133 37 H 4.539686 3.422370 2.388495 3.073421 3.914657 38 S 6.044536 5.732342 5.590213 6.486028 6.982521 39 Ni 2.398162 2.086807 2.988793 2.928433 3.161756 11 12 13 14 15 11 C 0.000000 12 C 2.422497 0.000000 13 C 3.778117 1.530222 0.000000 14 C 5.238751 3.436504 2.421851 0.000000 15 C 5.195702 3.682118 2.477236 2.394897 0.000000 16 C 4.862080 3.825446 2.984745 3.758045 1.518903 17 H 5.826877 5.799175 5.391167 5.895926 3.809879 18 H 5.765463 5.535335 5.003812 4.786266 3.109800 19 H 4.981283 5.494918 5.438668 5.744754 4.230248 20 H 3.209335 4.165057 4.592830 5.799146 4.465595 21 H 4.293667 4.470291 4.489639 5.973023 4.118995 22 H 3.273119 2.501416 2.659528 4.839250 3.651614 23 H 2.482094 3.166948 3.970876 5.998681 4.989177 24 H 1.111869 2.717426 4.193649 5.926691 5.936545 25 H 1.102684 3.371656 4.571731 5.933389 5.592701 26 H 1.104405 2.683589 4.012085 5.027529 5.427735 27 H 2.537844 1.106234 2.160073 3.310540 4.189743 28 H 2.806726 1.114129 2.160744 4.299375 4.503097 29 H 4.220075 2.180843 1.099197 3.204713 2.448439 30 H 4.557185 2.155735 1.103020 2.373595 3.104163 31 H 4.986809 3.235779 2.617191 1.100017 3.361719 32 H 5.787801 4.302300 3.385901 1.099295 2.655433 33 H 6.038925 3.966561 2.686380 1.106284 2.604675 34 H 5.782150 4.502319 3.405486 2.560179 1.104770 35 H 5.990287 4.164753 2.726728 2.646408 1.109433 36 H 4.721655 3.540358 2.761821 4.176220 2.174444 37 H 5.862894 4.922134 4.016905 4.541930 2.157236 38 S 6.003349 6.603993 6.839541 5.781539 6.336995 39 Ni 3.228185 2.965237 2.986725 3.060915 2.784612 16 17 18 19 20 16 C 0.000000 17 H 2.624996 0.000000 18 H 2.647956 1.803166 0.000000 19 H 3.374083 1.800563 1.790421 0.000000 20 H 3.388292 2.977851 3.579016 2.318528 0.000000 21 H 2.687835 2.498761 3.711902 3.027703 1.790503 22 H 2.837999 4.446104 4.965913 4.730180 3.091272 23 H 4.048408 4.815354 5.487501 4.656555 2.443230 24 H 5.570564 6.655326 6.749068 5.951227 3.972001 25 H 5.034883 5.478135 5.570797 4.479497 2.620682 26 H 5.360531 6.371469 6.010151 5.334547 3.926223 27 H 4.585451 6.468573 5.949863 5.924384 4.768561 28 H 4.533535 6.544661 6.483386 6.369541 4.781059 29 H 2.566676 5.055749 4.989941 5.434599 4.506568 30 H 3.889124 6.394623 5.905266 6.478788 5.689270 31 H 4.580690 6.681070 5.586019 6.324473 6.143457 32 H 4.041690 5.821706 4.446536 5.563524 6.032186 33 H 4.041372 6.376245 5.383700 6.494012 6.527668 34 H 2.163211 3.767724 2.619164 4.055120 4.832743 35 H 2.174556 4.561006 4.016996 5.235159 5.391693 36 H 1.097944 3.270273 3.672886 4.105805 3.522263 37 H 1.103152 2.210993 2.502613 3.467304 3.928240 38 S 6.722259 6.656621 5.244738 5.121028 6.036902 39 Ni 2.939623 3.990064 3.086764 3.159949 3.085732 21 22 23 24 25 21 H 0.000000 22 H 2.483110 0.000000 23 H 2.532607 1.759361 0.000000 24 H 4.822324 3.474442 2.549009 0.000000 25 H 3.985833 3.623718 2.431601 1.798046 0.000000 26 H 5.162539 4.152555 3.568045 1.808985 1.787380 27 H 5.357746 3.578866 4.010843 2.885214 3.564381 28 H 4.894187 2.591626 3.200928 2.643123 3.790369 29 H 3.984053 2.096033 3.722690 4.540180 4.892381 30 H 5.549479 3.573590 4.908141 4.837746 5.460798 31 H 6.513762 5.140115 6.128998 5.594044 5.794800 32 H 6.322686 5.571502 6.627331 6.599653 6.352456 33 H 6.434495 5.158067 6.532375 6.618388 6.780670 34 H 4.677650 4.610446 5.778098 6.638694 6.082314 35 H 4.782925 4.062313 5.614887 6.610037 6.478716 36 H 2.478080 2.053163 3.517431 5.235904 4.973542 37 H 2.967261 3.686668 4.831685 6.575578 5.922803 38 S 7.442355 7.754682 7.625861 7.039559 5.882728 39 Ni 3.947193 3.714157 4.084917 4.255574 3.450045 26 27 28 29 30 26 H 0.000000 27 H 2.320148 0.000000 28 H 3.215499 1.792588 0.000000 29 H 4.690418 3.081720 2.483226 0.000000 30 H 4.654312 2.459053 2.472860 1.758044 0.000000 31 H 4.603033 2.784785 4.036976 3.609128 2.365065 32 H 5.491864 4.107032 5.256713 4.101337 3.465174 33 H 5.921231 3.977307 4.640414 3.236288 2.309261 34 H 5.884629 4.836210 5.425545 3.532004 3.960261 35 H 6.252087 4.715647 4.806993 2.485328 3.037020 36 H 5.373598 4.480268 4.005948 2.003806 3.641597 37 H 6.386475 5.685121 5.588759 3.495840 4.838652 38 S 5.332078 6.103848 7.651140 7.609152 7.422151 39 Ni 3.173818 3.044349 4.052002 3.557281 3.868596 31 32 33 34 35 31 H 0.000000 32 H 1.792994 0.000000 33 H 1.796677 1.806045 0.000000 34 H 3.587523 2.334433 2.880767 0.000000 35 H 3.643180 3.037898 2.366405 1.795769 0.000000 36 H 4.886131 4.694283 4.324805 3.082232 2.476922 37 H 5.468313 4.669744 4.707359 2.456436 2.547825 38 S 5.713379 5.161078 6.836770 5.792180 7.326848 39 Ni 3.330897 3.134995 4.026534 2.891703 3.834665 36 37 38 39 36 H 0.000000 37 H 1.760272 0.000000 38 S 7.546669 7.263432 0.000000 39 Ni 3.534077 3.821106 4.143971 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.146297 -1.757020 -0.169009 2 16 0 -2.942090 -1.323466 0.687884 3 16 0 -2.663041 1.737845 -0.389335 4 16 0 -1.210821 1.211630 0.864539 5 7 0 1.564877 1.563499 -0.498289 6 7 0 1.717090 -0.311229 1.662956 7 7 0 1.712743 -1.165422 -1.145394 8 6 0 0.905248 2.716371 -1.162477 9 6 0 2.086839 1.986520 0.830966 10 6 0 2.669109 0.808407 1.632158 11 6 0 0.976167 -0.382641 2.920563 12 6 0 2.261491 -1.614011 1.277345 13 6 0 2.763166 -1.623568 -0.168272 14 6 0 1.263999 -2.341033 -1.929835 15 6 0 2.258896 -0.170015 -2.109816 16 6 0 2.675061 1.099512 -1.387198 17 1 0 1.647038 3.514666 -1.358856 18 1 0 0.472733 2.375654 -2.117187 19 1 0 0.103977 3.107228 -0.525199 20 1 0 1.233385 2.420863 1.379772 21 1 0 2.851834 2.779780 0.703234 22 1 0 3.631673 0.477717 1.211360 23 1 0 2.897584 1.165965 2.654544 24 1 0 1.609807 -0.733453 3.764177 25 1 0 0.584792 0.618135 3.167920 26 1 0 0.118121 -1.066823 2.796622 27 1 0 1.435684 -2.343403 1.376249 28 1 0 3.090029 -1.948865 1.942689 29 1 0 3.658854 -0.996064 -0.278802 30 1 0 3.077166 -2.648258 -0.429171 31 1 0 0.908682 -3.124491 -1.244285 32 1 0 0.442666 -2.044738 -2.597720 33 1 0 2.109045 -2.737209 -2.523811 34 1 0 1.447118 0.050136 -2.826103 35 1 0 3.113938 -0.599832 -2.671065 36 1 0 3.581459 0.940319 -0.788380 37 1 0 2.926049 1.881419 -2.123792 38 16 0 -3.890823 -0.096399 -0.582387 39 28 0 0.235167 -0.033406 -0.201957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4072785 0.2205773 0.2011190 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3070.2658447466 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54540 LenP2D= 113168. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 4.94D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999987 0.003948 -0.003181 -0.000466 Ang= 0.58 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+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 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. Inv3: Mode=1 IEnd= 21003948. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 894. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1647 1103. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 894. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1388 174. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 5 DX= 1.69D-01 DF= -9.57D-07 DXR= 6.83D-02 DFR= 4.69D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Restarting incremental Fock formation. Minimum is close to point 3 DX= -1.77D-02 DF= -1.54D-07 DXR= 6.27D-02 DFR= 3.95D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 2 DX= 2.42D-02 DF= -6.50D-08 DXR= 7.46D-02 DFR= 5.60D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=4.87D-05 Max=4.81D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.00D-05 Max=1.19D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.48D-05 Max=3.33D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.71D-05 Max=4.70D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.22D-05 Max=1.16D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.56D-05 Max=1.44D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.30D-06 Max=9.51D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.83D-06 Max=2.63D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.61D-06 Max=2.77D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.96D-06 Max=1.64D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-06 Max=4.93D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.52D-07 Max=3.02D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.99D-07 Max=2.77D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.55D-07 Max=8.92D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.99D-08 Max=6.00D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.01D-08 Max=2.47D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.60D-08 Max=2.21D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.55D-08 Max=1.07D-06 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=8.66D-09 Max=4.32D-07 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=6.18D-09 Max=3.17D-07 NDo= 1 Linear equations converged to 4.135D-08 4.135D-07 after 19 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -3.34D-05 DF= 0.00D+00 DXR= 3.34D-05 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.04D-07 Max=3.57D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=5.48D-07 Max=3.75D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.67D-07 Max=4.28D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.31D-07 Max=2.91D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.74D-07 Max=1.69D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.04D-07 Max=1.57D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.05D-08 Max=3.10D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.25D-08 Max=2.61D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.95D-08 Max=1.45D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.70D-09 Max=6.61D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.34D-09 Max=2.32D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.04D-09 Max=2.66D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.53D-09 Max=8.71D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.53D-10 Max=5.90D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=5.30D-10 Max=3.23D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.29D-10 Max=1.87D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.92D-10 Max=1.03D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.02D-10 Max=4.40D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.45D-11 Max=2.01D-09 NDo= 1 Linear equations converged to 3.664D-10 3.664D-09 after 18 iterations. Error on total polarization charges = 0.02160 SCF Done: E(RMN15L) = -4018.69414320 a.u. after 12 cycles Convg = 0.2356D-09 68 Fock formations. S**2 = 0.0000 -V/T = 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54540 LenP2D= 113168. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000428978 0.000458566 0.000149657 2 16 -0.000033206 -0.000228326 0.000054262 3 16 -0.000516812 -0.000395144 -0.000147998 4 16 0.000075125 0.000210857 0.000182140 5 7 -0.000091628 -0.000055897 -0.000281412 6 7 0.000204570 -0.000123139 0.000470741 7 7 0.000403340 -0.000188482 0.000053859 8 6 0.000033732 0.000123052 -0.000056968 9 6 0.000135158 0.000030481 0.000323338 10 6 -0.000084524 0.000046417 -0.000091034 11 6 0.000063593 -0.000042691 -0.000050643 12 6 -0.000087030 0.000122378 -0.000019857 13 6 -0.000308797 0.000381395 -0.000158348 14 6 -0.000089586 0.000303925 0.000038783 15 6 -0.000237890 -0.000058065 0.000160780 16 6 0.000035058 0.000014161 -0.000016442 17 1 0.000002392 0.000001750 0.000017720 18 1 0.000029585 -0.000004469 0.000038273 19 1 0.000012146 -0.000014506 0.000023633 20 1 -0.000004424 -0.000016452 -0.000049740 21 1 -0.000032715 0.000030039 -0.000022901 22 1 -0.000000135 -0.000055308 -0.000010782 23 1 0.000004786 0.000016197 -0.000025043 24 1 -0.000005727 -0.000031476 0.000004727 25 1 0.000016566 -0.000009123 -0.000031280 26 1 0.000060274 0.000014740 0.000020582 27 1 0.000050500 -0.000085777 -0.000045534 28 1 0.000002503 0.000003778 0.000012179 29 1 0.000051852 -0.000004930 0.000000703 30 1 -0.000012620 -0.000056989 0.000088983 31 1 -0.000010228 -0.000021972 -0.000083834 32 1 -0.000047759 -0.000066458 0.000001238 33 1 0.000038959 -0.000036141 -0.000021766 34 1 0.000001548 -0.000017868 -0.000017535 35 1 0.000049130 0.000058193 -0.000006116 36 1 0.000012151 -0.000016073 0.000022980 37 1 -0.000025096 -0.000029648 -0.000033734 38 16 0.000189564 0.000629667 -0.000111255 39 28 -0.000313329 -0.000886661 -0.000382356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886661 RMS 0.000179459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534542 RMS 0.000097505 Search for a local minimum. Step number 19 out of a maximum of 228 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 11 12 13 14 15 16 17 18 19 DE= -3.35D-05 DEPred=-2.43D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 8.17D-02 DXNew= 1.4071D+00 2.4525D-01 Trust test= 1.38D+00 RLast= 8.17D-02 DXMaxT set to 8.37D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 0 -1 0 Eigenvalues --- 0.00269 0.00514 0.00646 0.00655 0.00694 Eigenvalues --- 0.00743 0.00839 0.01623 0.01811 0.01998 Eigenvalues --- 0.02133 0.02829 0.03098 0.03321 0.03655 Eigenvalues --- 0.03750 0.04095 0.04611 0.04775 0.04914 Eigenvalues --- 0.05063 0.05156 0.05386 0.05592 0.05656 Eigenvalues --- 0.05906 0.06046 0.06172 0.06186 0.06503 Eigenvalues --- 0.07008 0.07190 0.07367 0.07473 0.07507 Eigenvalues --- 0.07541 0.07910 0.08135 0.08329 0.08921 Eigenvalues --- 0.09068 0.09170 0.09225 0.09349 0.09394 Eigenvalues --- 0.09889 0.10399 0.11384 0.11616 0.12984 Eigenvalues --- 0.13298 0.14487 0.14703 0.15689 0.15735 Eigenvalues --- 0.15953 0.15979 0.16001 0.16004 0.16018 Eigenvalues --- 0.16052 0.16100 0.16130 0.16322 0.17371 Eigenvalues --- 0.17784 0.18243 0.18650 0.19632 0.21558 Eigenvalues --- 0.22775 0.23723 0.27156 0.28041 0.28628 Eigenvalues --- 0.29341 0.29705 0.30584 0.31055 0.32417 Eigenvalues --- 0.32532 0.32667 0.32699 0.32794 0.32874 Eigenvalues --- 0.32899 0.32944 0.33016 0.33141 0.33184 Eigenvalues --- 0.33238 0.33287 0.33344 0.33377 0.33466 Eigenvalues --- 0.33493 0.33561 0.33605 0.33760 0.33822 Eigenvalues --- 0.33856 0.34147 0.34314 0.34846 0.35342 Eigenvalues --- 0.35590 0.36124 0.37280 0.39410 0.71951 Eigenvalues --- 1.18404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.63735052D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21863 0.07425 -0.49300 0.28124 -0.13306 RFO-DIIS coefs: 0.01554 0.00947 0.03681 -0.00988 Iteration 1 RMS(Cart)= 0.00663893 RMS(Int)= 0.00005166 Iteration 2 RMS(Cart)= 0.00004406 RMS(Int)= 0.00002424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84832 0.00009 -0.00081 0.00042 -0.00039 3.84793 R2 4.17470 -0.00053 -0.00155 -0.00262 -0.00418 4.17052 R3 3.78860 0.00027 0.00129 0.00061 0.00192 3.79051 R4 3.75958 0.00024 -0.00018 0.00097 0.00078 3.76036 R5 4.18700 -0.00051 0.00078 -0.00288 -0.00211 4.18489 R6 4.13086 0.00027 -0.00208 0.00237 0.00030 4.13116 R7 2.80634 0.00004 -0.00002 -0.00012 -0.00014 2.80619 R8 2.81456 0.00012 -0.00020 0.00042 0.00022 2.81477 R9 2.82699 -0.00009 0.00005 -0.00033 -0.00028 2.82671 R10 2.77788 0.00007 -0.00017 0.00001 -0.00016 2.77772 R11 2.76162 -0.00012 0.00014 -0.00020 -0.00006 2.76155 R12 2.76592 -0.00027 -0.00024 -0.00022 -0.00046 2.76546 R13 4.53187 0.00030 -0.00104 0.00239 0.00135 4.53322 R14 2.84594 -0.00012 -0.00002 -0.00049 -0.00051 2.84543 R15 2.80214 -0.00008 -0.00051 -0.00000 -0.00051 2.80163 R16 2.81514 -0.00009 -0.00015 -0.00016 -0.00031 2.81483 R17 2.09248 0.00000 0.00002 -0.00001 0.00002 2.09249 R18 2.08267 -0.00004 -0.00004 -0.00006 -0.00010 2.08257 R19 2.07089 -0.00001 0.00007 -0.00002 0.00005 2.07094 R20 2.90852 -0.00001 -0.00011 -0.00033 -0.00044 2.90808 R21 2.08575 -0.00002 -0.00008 -0.00002 -0.00010 2.08565 R22 2.09648 0.00000 -0.00000 0.00004 0.00004 2.09652 R23 2.08124 0.00002 -0.00009 0.00008 -0.00000 2.08124 R24 2.09182 -0.00002 -0.00011 -0.00001 -0.00012 2.09170 R25 2.10113 0.00001 -0.00003 0.00003 -0.00000 2.10113 R26 2.08377 -0.00001 0.00001 0.00001 0.00002 2.08379 R27 2.08702 -0.00006 -0.00006 -0.00014 -0.00020 2.08683 R28 2.89170 0.00001 -0.00009 -0.00020 -0.00028 2.89142 R29 2.09048 0.00002 0.00007 0.00006 0.00012 2.09060 R30 2.10540 0.00001 0.00025 -0.00009 0.00016 2.10556 R31 2.07718 0.00004 0.00026 -0.00006 0.00020 2.07738 R32 2.08441 0.00003 -0.00010 0.00012 0.00002 2.08442 R33 2.07873 -0.00003 0.00011 -0.00006 0.00005 2.07878 R34 2.07737 0.00001 0.00012 -0.00005 0.00007 2.07744 R35 2.09057 0.00005 0.00007 0.00008 0.00015 2.09073 R36 2.87031 -0.00010 0.00000 -0.00021 -0.00020 2.87011 R37 2.08771 0.00001 -0.00008 0.00003 -0.00004 2.08767 R38 2.09652 0.00002 0.00004 0.00006 0.00010 2.09662 R39 2.07481 0.00003 0.00004 0.00005 0.00009 2.07490 R40 2.08466 -0.00001 -0.00007 0.00004 -0.00002 2.08463 A1 1.97318 0.00014 0.00138 0.00099 0.00224 1.97542 A2 1.85563 0.00012 -0.00119 0.00092 -0.00036 1.85527 A3 1.81362 0.00009 0.00006 0.00093 0.00079 1.81441 A4 1.90288 0.00013 0.00085 -0.00061 0.00021 1.90309 A5 1.91169 -0.00000 -0.00033 -0.00043 -0.00076 1.91093 A6 1.88037 -0.00002 0.00007 -0.00028 -0.00022 1.88016 A7 1.93727 0.00000 0.00063 -0.00042 0.00021 1.93748 A8 1.96449 -0.00010 -0.00016 0.00013 -0.00003 1.96446 A9 2.01699 0.00000 -0.00002 -0.00035 -0.00036 2.01663 A10 1.87095 0.00015 0.00136 -0.00008 0.00129 1.87224 A11 1.95174 0.00012 -0.00019 0.00018 -0.00001 1.95173 A12 1.94075 0.00005 0.00002 0.00023 0.00025 1.94100 A13 1.69923 -0.00023 -0.00102 -0.00014 -0.00115 1.69808 A14 1.88928 0.00022 0.00017 0.00081 0.00098 1.89026 A15 1.94722 -0.00005 -0.00008 0.00063 0.00055 1.94777 A16 1.87362 -0.00015 0.00032 -0.00042 -0.00010 1.87353 A17 1.91925 -0.00001 0.00007 -0.00009 -0.00002 1.91923 A18 1.89838 -0.00003 0.00029 -0.00017 0.00012 1.89849 A19 1.91938 -0.00003 0.00001 -0.00012 -0.00012 1.91927 A20 1.90938 0.00002 0.00021 -0.00003 0.00019 1.90957 A21 1.91328 0.00001 -0.00047 0.00017 -0.00029 1.91298 A22 1.90400 0.00003 -0.00010 0.00023 0.00013 1.90413 A23 1.96033 -0.00001 -0.00025 0.00005 -0.00020 1.96013 A24 1.85933 -0.00003 -0.00029 -0.00022 -0.00051 1.85883 A25 1.91982 -0.00002 0.00006 -0.00007 -0.00001 1.91981 A26 1.91231 0.00005 0.00022 -0.00002 0.00020 1.91251 A27 1.92451 0.00002 -0.00015 0.00040 0.00025 1.92476 A28 1.88500 -0.00001 0.00044 -0.00018 0.00027 1.88527 A29 1.92720 0.00032 -0.00090 0.00034 -0.00056 1.92664 A30 1.92339 -0.00013 -0.00053 -0.00013 -0.00066 1.92273 A31 1.93944 -0.00007 0.00053 -0.00011 0.00043 1.93987 A32 1.94076 -0.00006 -0.00083 0.00052 -0.00032 1.94045 A33 1.88770 -0.00012 0.00169 -0.00075 0.00095 1.88864 A34 1.84366 0.00006 0.00013 0.00010 0.00023 1.84389 A35 1.95997 0.00002 -0.00027 0.00021 -0.00006 1.95991 A36 1.90566 -0.00004 0.00001 -0.00020 -0.00019 1.90547 A37 1.90456 0.00000 0.00007 -0.00007 0.00000 1.90456 A38 1.89486 0.00002 -0.00009 0.00021 0.00013 1.89499 A39 1.90970 -0.00002 0.00006 -0.00019 -0.00012 1.90957 A40 1.88774 0.00002 0.00022 0.00003 0.00025 1.88799 A41 1.95669 -0.00016 0.00025 -0.00033 -0.00008 1.95661 A42 1.86049 0.00008 -0.00029 0.00079 0.00050 1.86099 A43 1.96794 0.00007 0.00024 -0.00019 0.00006 1.96800 A44 1.90189 0.00000 -0.00018 -0.00021 -0.00039 1.90151 A45 1.89493 0.00005 0.00042 -0.00012 0.00030 1.89523 A46 1.87925 -0.00003 -0.00050 0.00008 -0.00042 1.87883 A47 1.96316 0.00024 -0.00007 0.00011 0.00004 1.96320 A48 1.90651 -0.00011 0.00021 0.00033 0.00055 1.90706 A49 1.90466 0.00003 0.00034 0.00007 0.00041 1.90507 A50 1.93754 -0.00000 0.00073 0.00005 0.00078 1.93832 A51 1.89925 -0.00020 -0.00092 -0.00060 -0.00152 1.89773 A52 1.84895 0.00004 -0.00031 0.00002 -0.00029 1.84866 A53 1.90998 0.00009 0.00005 0.00040 0.00045 1.91044 A54 1.91115 0.00008 0.00026 0.00032 0.00058 1.91174 A55 1.91430 -0.00000 0.00033 -0.00023 0.00010 1.91440 A56 1.90633 -0.00010 -0.00026 -0.00044 -0.00070 1.90563 A57 1.90317 -0.00005 0.00008 -0.00025 -0.00017 1.90300 A58 1.91881 -0.00002 -0.00047 0.00020 -0.00027 1.91854 A59 1.92937 0.00007 -0.00022 0.00073 0.00051 1.92988 A60 1.85824 0.00001 0.00019 -0.00005 0.00014 1.85839 A61 1.92964 -0.00002 -0.00029 0.00016 -0.00013 1.92951 A62 1.92115 0.00002 0.00064 -0.00021 0.00042 1.92157 A63 1.93192 -0.00009 -0.00047 -0.00044 -0.00091 1.93101 A64 1.89179 0.00001 0.00020 -0.00019 0.00001 1.89180 A65 1.91622 -0.00005 0.00027 -0.00018 0.00008 1.91630 A66 1.91085 0.00006 0.00043 -0.00006 0.00037 1.91122 A67 1.92385 -0.00001 -0.00020 0.00023 0.00003 1.92388 A68 1.94387 -0.00006 -0.00064 0.00034 -0.00030 1.94357 A69 1.91462 0.00005 0.00028 -0.00049 -0.00021 1.91441 A70 1.85367 0.00001 -0.00016 0.00018 0.00002 1.85369 A71 1.76120 0.00004 -0.00047 0.00085 0.00022 1.76142 A72 1.59425 0.00000 -0.00100 0.00058 -0.00047 1.59378 A73 1.85921 0.00012 0.00200 0.00113 0.00320 1.86241 A74 1.66629 0.00005 0.00052 -0.00003 0.00049 1.66678 D1 1.22284 -0.00019 -0.00963 -0.00207 -0.01179 1.21105 D2 0.04239 0.00007 0.01283 0.00080 0.01366 0.05605 D3 1.71983 0.00013 0.01318 0.00101 0.01420 1.73403 D4 -1.21425 0.00010 -0.00820 0.00209 -0.00604 -1.22029 D5 1.32212 -0.00019 -0.00919 -0.00046 -0.00969 1.31242 D6 0.04524 0.00006 0.01459 -0.00144 0.01313 0.05837 D7 -1.30491 0.00010 -0.00804 0.00083 -0.00709 -1.31200 D8 3.11528 -0.00002 -0.00998 -0.00037 -0.01029 3.10499 D9 1.10808 -0.00001 0.00146 -0.00131 0.00015 1.10823 D10 -3.08453 -0.00001 0.00194 -0.00150 0.00044 -3.08409 D11 -1.00044 -0.00000 0.00199 -0.00139 0.00060 -0.99984 D12 -1.00098 -0.00000 0.00085 -0.00037 0.00047 -1.00051 D13 1.08959 -0.00000 0.00133 -0.00057 0.00076 1.09035 D14 -3.10950 0.00000 0.00138 -0.00046 0.00092 -3.10858 D15 3.04903 0.00005 0.00011 0.00051 0.00062 3.04965 D16 0.95522 0.00002 0.00017 0.00064 0.00082 0.95603 D17 -1.08357 0.00005 -0.00022 0.00101 0.00079 -1.08278 D18 -1.15996 0.00003 0.00037 -0.00038 -0.00001 -1.15997 D19 3.02941 -0.00001 0.00044 -0.00024 0.00019 3.02961 D20 0.99063 0.00003 0.00004 0.00013 0.00017 0.99080 D21 -1.80873 -0.00011 0.00088 -0.00193 -0.00105 -1.80978 D22 2.33536 -0.00005 0.00122 -0.00220 -0.00098 2.33438 D23 0.30238 -0.00009 0.00127 -0.00252 -0.00124 0.30114 D24 2.38150 -0.00010 0.00087 -0.00098 -0.00011 2.38140 D25 0.24241 -0.00004 0.00121 -0.00125 -0.00004 0.24237 D26 -1.79057 -0.00008 0.00126 -0.00156 -0.00030 -1.79087 D27 -1.75641 0.00000 -0.00029 0.00050 0.00021 -1.75620 D28 2.37586 -0.00004 0.00175 -0.00030 0.00144 2.37730 D29 0.33832 0.00001 0.00159 -0.00028 0.00131 0.33963 D30 2.25495 -0.00007 0.00016 0.00044 0.00060 2.25556 D31 0.10404 -0.00012 0.00220 -0.00036 0.00184 0.10588 D32 -1.93350 -0.00006 0.00205 -0.00034 0.00170 -1.93180 D33 0.38293 0.00011 0.00058 0.00081 0.00139 0.38433 D34 -1.76798 0.00007 0.00262 0.00001 0.00263 -1.76535 D35 2.47766 0.00012 0.00246 0.00003 0.00249 2.48016 D36 -1.26355 0.00004 0.00091 0.00053 0.00145 -1.26211 D37 0.83906 0.00006 0.00064 0.00080 0.00144 0.84050 D38 2.89906 0.00005 0.00096 0.00068 0.00163 2.90070 D39 1.04110 0.00006 0.00056 0.00033 0.00089 1.04199 D40 -3.13948 0.00007 0.00030 0.00059 0.00089 -3.13859 D41 -1.07947 0.00007 0.00061 0.00048 0.00108 -1.07839 D42 2.92005 -0.00012 -0.00075 0.00038 -0.00037 2.91969 D43 -1.26052 -0.00011 -0.00102 0.00065 -0.00037 -1.26089 D44 0.79948 -0.00011 -0.00071 0.00053 -0.00018 0.79931 D45 -1.08559 -0.00002 -0.00024 0.00114 0.00089 -1.08470 D46 3.11786 0.00002 0.00002 0.00108 0.00110 3.11897 D47 1.05942 -0.00002 0.00068 0.00059 0.00127 1.06069 D48 2.91965 0.00001 0.00019 0.00110 0.00129 2.92094 D49 0.83992 0.00005 0.00046 0.00104 0.00150 0.84142 D50 -1.21852 0.00001 0.00112 0.00055 0.00167 -1.21685 D51 0.88829 0.00003 0.00076 0.00085 0.00160 0.88989 D52 -1.19143 0.00007 0.00102 0.00079 0.00181 -1.18962 D53 3.03331 0.00002 0.00168 0.00030 0.00198 3.03529 D54 3.11316 0.00002 -0.00124 -0.00038 -0.00161 3.11156 D55 -1.54621 0.00005 -0.00191 0.00034 -0.00159 -1.54780 D56 -1.01599 0.00003 -0.00051 -0.00013 -0.00063 -1.01662 D57 0.60782 0.00006 -0.00118 0.00059 -0.00061 0.60721 D58 1.02401 0.00007 -0.00124 0.00008 -0.00113 1.02287 D59 2.64782 0.00010 -0.00191 0.00081 -0.00112 2.64670 D60 -1.90250 0.00006 0.00006 0.00028 0.00034 -1.90216 D61 2.22104 -0.00002 -0.00099 -0.00010 -0.00109 2.21995 D62 0.20704 -0.00002 -0.00092 -0.00035 -0.00127 0.20576 D63 2.32289 0.00013 -0.00040 -0.00007 -0.00047 2.32242 D64 0.16325 0.00005 -0.00145 -0.00046 -0.00191 0.16134 D65 -1.85076 0.00005 -0.00138 -0.00071 -0.00209 -1.85285 D66 0.97860 0.00000 0.00134 -0.00085 0.00049 0.97910 D67 3.06765 -0.00001 0.00122 -0.00095 0.00027 3.06792 D68 -1.10850 0.00001 0.00101 -0.00064 0.00037 -1.10814 D69 3.08287 -0.00001 0.00153 0.00011 0.00164 3.08452 D70 -1.11126 -0.00003 0.00140 0.00002 0.00142 -1.10984 D71 0.99577 -0.00001 0.00120 0.00032 0.00152 0.99729 D72 -1.12623 0.00012 0.00146 0.00065 0.00211 -1.12412 D73 3.07060 0.00005 0.00070 0.00053 0.00124 3.07184 D74 1.01924 0.00004 0.00051 0.00070 0.00121 1.02045 D75 3.08977 -0.00003 0.00110 -0.00043 0.00066 3.09044 D76 1.00342 -0.00010 0.00034 -0.00055 -0.00021 1.00321 D77 -1.04794 -0.00011 0.00015 -0.00038 -0.00023 -1.04818 D78 -0.87292 -0.00000 -0.00007 -0.00043 -0.00050 -0.87342 D79 1.26787 0.00000 -0.00196 0.00000 -0.00195 1.26591 D80 -2.99850 -0.00003 -0.00127 -0.00003 -0.00129 -2.99979 D81 1.18984 -0.00001 -0.00044 -0.00068 -0.00113 1.18871 D82 -2.95256 -0.00001 -0.00233 -0.00025 -0.00258 -2.95514 D83 -0.93575 -0.00004 -0.00164 -0.00028 -0.00192 -0.93766 D84 -3.02088 0.00002 0.00015 -0.00067 -0.00053 -3.02141 D85 -0.88009 0.00002 -0.00174 -0.00024 -0.00198 -0.88207 D86 1.13672 -0.00001 -0.00105 -0.00026 -0.00131 1.13541 D87 -0.94246 0.00005 -0.00107 -0.00088 -0.00195 -0.94441 D88 1.19984 0.00007 -0.00030 -0.00033 -0.00063 1.19921 D89 -3.05510 -0.00000 -0.00081 -0.00063 -0.00144 -3.05654 D90 1.11276 0.00005 -0.00139 -0.00024 -0.00163 1.11113 D91 -3.02813 0.00007 -0.00062 0.00031 -0.00031 -3.02844 D92 -0.99988 -0.00000 -0.00113 0.00001 -0.00113 -1.00100 D93 -3.12821 0.00004 -0.00186 -0.00033 -0.00219 -3.13039 D94 -0.98591 0.00006 -0.00109 0.00023 -0.00087 -0.98678 D95 1.04234 -0.00001 -0.00160 -0.00008 -0.00168 1.04066 D96 -0.86973 -0.00008 -0.00060 -0.00009 -0.00069 -0.87042 D97 1.24968 -0.00007 -0.00030 -0.00006 -0.00036 1.24932 D98 -2.98639 -0.00006 -0.00070 0.00006 -0.00064 -2.98703 D99 1.17827 -0.00001 -0.00011 0.00016 0.00005 1.17832 D100 -2.98551 -0.00000 0.00019 0.00019 0.00038 -2.98512 D101 -0.93839 0.00001 -0.00021 0.00031 0.00010 -0.93829 D102 -3.01387 -0.00004 0.00025 -0.00050 -0.00025 -3.01412 D103 -0.89446 -0.00003 0.00055 -0.00047 0.00008 -0.89438 D104 1.15265 -0.00002 0.00015 -0.00035 -0.00020 1.15245 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.058576 0.001800 NO RMS Displacement 0.006638 0.001200 NO Predicted change in Energy=-8.005609D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.066005 -1.794836 -0.314257 2 16 0 -2.956016 -1.337404 0.289792 3 16 0 -2.547554 1.688614 -0.844817 4 16 0 -1.254152 1.208484 0.589157 5 7 0 1.659181 1.526394 -0.464418 6 7 0 1.571097 -0.259428 1.773231 7 7 0 1.884139 -1.225763 -0.981396 8 6 0 1.076892 2.648742 -1.243147 9 6 0 2.028447 2.005034 0.896905 10 6 0 2.519422 0.863216 1.804307 11 6 0 0.694318 -0.285063 2.942055 12 6 0 2.156942 -1.573084 1.503632 13 6 0 2.818619 -1.636591 0.125493 14 6 0 1.529163 -2.434130 -1.763588 15 6 0 2.531865 -0.265184 -1.917604 16 6 0 2.862361 1.034496 -1.204620 17 1 0 1.835286 3.442639 -1.386947 18 1 0 0.753762 2.268610 -2.225796 19 1 0 0.209359 3.060266 -0.714925 20 1 0 1.117897 2.455103 1.328691 21 1 0 2.801398 2.797515 0.823723 22 1 0 3.522753 0.521029 1.505656 23 1 0 2.633115 1.261585 2.830738 24 1 0 1.230414 -0.597372 3.864724 25 1 0 0.275700 0.722310 3.102975 26 1 0 -0.142835 -0.979480 2.751163 27 1 0 1.326339 -2.303059 1.537313 28 1 0 2.905178 -1.877088 2.271223 29 1 0 3.720188 -1.008544 0.090887 30 1 0 3.162008 -2.669090 -0.055343 31 1 0 1.099955 -3.192368 -1.092061 32 1 0 0.787880 -2.170378 -2.531354 33 1 0 2.436650 -2.848212 -2.242176 34 1 0 1.804816 -0.079172 -2.728324 35 1 0 3.445580 -0.710627 -2.362196 36 1 0 3.696779 0.904643 -0.502858 37 1 0 3.192521 1.788011 -1.939554 38 16 0 -3.732929 -0.159237 -1.135611 39 28 0 0.306588 -0.067630 -0.256259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.036237 0.000000 3 S 3.822421 3.257447 0.000000 4 S 3.141893 3.076932 1.989898 0.000000 5 N 4.298808 5.483631 4.227013 3.114257 0.000000 6 N 3.697214 4.884401 5.254743 3.396885 2.864261 7 N 3.077704 5.005545 5.305860 4.270956 2.809313 8 C 5.019983 5.873978 3.770560 3.296278 1.484973 9 C 5.047926 6.032027 4.906476 3.391851 1.489515 10 C 4.940530 6.092365 5.776970 3.979404 2.515339 11 C 3.997715 4.633235 5.361486 3.400493 3.976983 12 C 3.706923 5.260351 6.187582 4.495436 3.705098 13 C 3.912636 5.784714 6.387041 4.989679 3.420053 14 C 3.040420 5.053316 5.870330 5.152756 4.170191 15 C 4.225543 6.011579 5.546954 4.773832 2.466390 16 C 4.922390 6.458536 5.461182 4.493727 1.495829 17 H 6.082704 6.972578 4.751820 4.294305 2.134026 18 H 4.845320 5.752736 3.625215 3.616565 2.114975 19 H 5.035782 5.510767 3.082024 2.696588 2.125441 20 H 5.052790 5.662083 4.329800 2.779853 2.090629 21 H 6.110768 7.108478 5.711828 4.362055 2.140028 22 H 5.452707 6.848835 6.613365 4.912370 2.892205 23 H 5.737263 6.667048 6.366426 4.487577 3.446263 24 H 4.916436 5.554636 6.455892 4.490381 4.841042 25 H 4.451255 4.753989 4.948693 2.982632 3.909842 26 H 3.303612 3.755056 5.082565 3.270548 4.457200 27 H 3.067558 4.563700 6.051036 4.459694 4.333869 28 H 4.739384 6.210549 7.221926 5.445193 4.540918 29 H 4.867241 6.687258 6.887292 5.468779 3.313914 30 H 4.325210 6.270783 7.225784 5.912143 4.475256 31 H 2.692481 4.669187 6.098314 5.266481 4.793056 32 H 2.914350 4.761246 5.372275 5.032315 4.324061 33 H 4.134617 6.146076 6.883145 6.172135 4.785609 34 H 4.124661 5.775612 5.061205 4.692657 2.779266 35 H 5.071879 6.957465 6.631474 5.872048 3.434683 36 H 5.477852 7.065037 6.302638 5.079029 2.130695 37 H 5.797708 7.248635 5.844381 5.148119 2.143735 38 S 3.234547 2.005853 2.214549 3.315090 5.689174 39 Ni 2.206947 3.543315 3.402487 2.186116 2.100893 6 7 8 9 10 6 N 0.000000 7 N 2.935944 0.000000 8 C 4.219032 3.966352 0.000000 9 C 2.470810 3.739904 2.428917 0.000000 10 C 1.469904 3.539429 3.815229 1.538890 0.000000 11 C 1.461351 4.206430 5.125378 3.347699 2.438037 12 C 1.463417 2.523969 5.151226 3.631468 2.481402 13 C 2.483532 1.505734 4.823989 3.805375 3.026048 14 C 4.152129 1.482560 5.129425 5.199392 4.958122 15 C 3.813840 1.489545 3.326080 3.650860 3.889224 16 C 3.494167 2.472957 2.407317 2.460439 3.033246 17 H 4.874609 4.686238 1.107299 2.705549 4.159995 18 H 4.801170 3.877747 1.102049 3.383128 4.618919 19 H 4.366419 4.609331 1.095894 2.649640 4.063243 20 H 2.787774 4.412754 2.579443 1.103677 2.173612 21 H 3.429301 4.504063 2.695924 1.109430 2.186908 22 H 2.118885 3.452791 4.250331 2.192213 1.101343 23 H 2.135342 4.613050 4.576306 2.158252 1.106881 24 H 2.145836 4.930224 6.054021 4.027074 2.835521 25 H 2.100019 4.802515 4.820978 3.095844 2.596283 26 H 2.100568 4.254559 5.532291 4.130383 3.373378 27 H 2.071713 2.795640 5.684498 4.411660 3.394118 28 H 2.155132 3.470775 6.014696 4.210496 2.806437 29 H 2.830203 2.137300 4.705571 3.548704 2.807335 30 H 3.417771 2.138625 5.834203 4.902976 4.043316 31 H 4.127228 2.120078 5.843110 5.641903 5.181853 32 H 4.774370 2.120484 4.996691 5.543106 5.567664 33 H 4.855356 2.127716 5.750087 5.794346 5.491409 34 H 4.511221 2.091104 3.190163 4.187625 4.684388 35 H 4.562787 2.147108 4.260084 4.472674 4.549120 36 H 3.324781 2.837832 3.233222 2.439985 2.590539 37 H 4.539361 3.422392 2.387829 3.073705 3.914690 38 S 6.050131 5.719503 5.570520 6.481408 6.984298 39 Ni 2.398875 2.087046 2.990986 2.930959 3.163707 11 12 13 14 15 11 C 0.000000 12 C 2.422256 0.000000 13 C 3.777870 1.530071 0.000000 14 C 5.240089 3.436602 2.422270 0.000000 15 C 5.195504 3.681851 2.477343 2.394464 0.000000 16 C 4.861745 3.825143 2.984262 3.757822 1.518797 17 H 5.825618 5.797964 5.390082 5.896777 3.809825 18 H 5.764674 5.534994 5.004277 4.788596 3.110747 19 H 4.979951 5.493906 5.438290 5.747170 4.230731 20 H 3.207940 4.163714 4.591525 5.799649 4.465165 21 H 4.292948 4.469870 4.488776 5.973514 4.119181 22 H 3.273082 2.500151 2.656309 4.836871 3.649480 23 H 2.482629 3.165960 3.968903 5.998738 4.988790 24 H 1.111869 2.717576 4.193354 5.927969 5.936281 25 H 1.102696 3.371321 4.571242 5.934452 5.592105 26 H 1.104301 2.682847 4.012000 5.029370 5.427856 27 H 2.538712 1.106300 2.159702 3.309722 4.188398 28 H 2.805790 1.114213 2.160900 4.299234 4.503762 29 H 4.220008 2.181352 1.099303 3.204991 2.449231 30 H 4.556037 2.154482 1.103029 2.374761 3.105456 31 H 4.989094 3.236808 2.618528 1.100043 3.361591 32 H 5.789765 4.302581 3.386394 1.099332 2.654794 33 H 6.040009 3.966771 2.686966 1.106365 2.605080 34 H 5.781764 4.501690 3.405527 2.559790 1.104747 35 H 5.990461 4.165219 2.727469 2.646025 1.109485 36 H 4.722033 3.540654 2.761133 4.175572 2.174173 37 H 5.862488 4.921881 4.016481 4.541387 2.156979 38 S 6.020275 6.607204 6.833428 5.767071 6.314300 39 Ni 3.229060 2.964358 2.986247 3.060564 2.784053 16 17 18 19 20 16 C 0.000000 17 H 2.624362 0.000000 18 H 2.648023 1.803249 0.000000 19 H 3.373717 1.800406 1.790481 0.000000 20 H 3.388059 2.977341 3.577953 2.316900 0.000000 21 H 2.688146 2.497322 3.711081 3.025747 1.790647 22 H 2.836435 4.444153 4.964381 4.728349 3.091164 23 H 4.048239 4.814809 5.487677 4.656347 2.444692 24 H 5.569963 6.653390 6.747998 5.949290 3.970105 25 H 5.034248 5.476485 5.569146 4.477365 2.619151 26 H 5.360552 6.371189 6.010332 5.334543 3.925460 27 H 4.584412 6.467099 5.948865 5.923299 4.767293 28 H 4.534385 6.544186 6.483717 6.368829 4.780233 29 H 2.566752 5.054688 4.990635 5.434194 4.505655 30 H 3.889367 6.394262 5.906894 6.479097 5.687820 31 H 4.580953 6.682140 5.588156 6.326992 6.144452 32 H 4.041647 5.823460 4.449623 5.567201 6.033567 33 H 4.041432 6.377135 5.386487 6.496417 6.528043 34 H 2.163407 3.768736 2.620941 4.056517 4.832574 35 H 2.173840 4.560019 4.017505 5.235099 5.390974 36 H 1.097992 3.269281 3.672911 4.105336 3.522660 37 H 1.103140 2.210261 2.502091 3.466642 3.928167 38 S 6.702806 6.636392 5.216641 5.107231 6.036395 39 Ni 2.940416 3.992162 3.088213 3.162840 3.087794 21 22 23 24 25 21 H 0.000000 22 H 2.483500 0.000000 23 H 2.532885 1.759466 0.000000 24 H 4.820885 3.474311 2.548022 0.000000 25 H 3.985049 3.624265 2.433585 1.798138 0.000000 26 H 5.162289 4.152030 3.568558 1.808822 1.787466 27 H 5.357319 3.577808 4.010898 2.887111 3.564829 28 H 4.894685 2.591999 3.199742 2.642300 3.789834 29 H 3.983378 2.092880 3.720484 4.539810 4.892140 30 H 5.548565 3.569835 4.905039 4.836320 5.459611 31 H 6.514894 5.138814 6.129978 5.596493 5.796761 32 H 6.323824 5.569619 6.628370 6.601514 6.354183 33 H 6.434828 5.155352 6.531730 6.619328 6.781517 34 H 4.678198 4.608485 5.778138 6.638278 6.081498 35 H 4.782479 4.059952 5.613937 6.610167 6.478391 36 H 2.478808 2.052211 3.517336 5.235912 4.973838 37 H 2.967789 3.685616 4.831743 6.574918 5.922049 38 S 7.434972 7.751385 7.633949 7.059043 5.900156 39 Ni 3.949620 3.714106 4.087676 4.256357 3.451002 26 27 28 29 30 26 H 0.000000 27 H 2.320295 0.000000 28 H 3.213475 1.792431 0.000000 29 H 4.690507 3.081953 2.484447 0.000000 30 H 4.653305 2.457684 2.471061 1.757943 0.000000 31 H 4.605624 2.784910 4.037384 3.610274 2.366572 32 H 5.494493 4.106287 5.256778 4.101761 3.466385 33 H 5.922781 3.976747 4.640407 3.236516 2.310945 34 H 5.884613 4.834280 5.425750 3.532751 3.961624 35 H 6.252635 4.715208 4.808455 2.486319 3.039335 36 H 5.374124 4.480026 4.007516 2.003338 3.641128 37 H 6.386426 5.684021 5.589827 3.495975 4.839104 38 S 5.354306 6.110376 7.656500 7.600959 7.416636 39 Ni 3.174593 3.042028 4.051540 3.557878 3.867995 31 32 33 34 35 31 H 0.000000 32 H 1.792602 0.000000 33 H 1.796653 1.805969 0.000000 34 H 3.586945 2.333687 2.881515 0.000000 35 H 3.643383 3.036915 2.366772 1.795797 0.000000 36 H 4.886324 4.693852 4.324011 3.082226 2.475750 37 H 5.468204 4.669194 4.707174 2.456473 2.546735 38 S 5.706010 5.141060 6.820468 5.762792 7.303392 39 Ni 3.330463 3.135163 4.026496 2.890662 3.834278 36 37 38 39 36 H 0.000000 37 H 1.760316 0.000000 38 S 7.532117 7.238782 0.000000 39 Ni 3.535467 3.821714 4.135136 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.145305 -1.760719 -0.150508 2 16 0 -2.947856 -1.323176 0.689510 3 16 0 -2.662472 1.740149 -0.380798 4 16 0 -1.210116 1.209525 0.871717 5 7 0 1.558814 1.561729 -0.509433 6 7 0 1.728694 -0.300721 1.659994 7 7 0 1.707336 -1.170960 -1.143931 8 6 0 0.893540 2.710891 -1.174250 9 6 0 2.089623 1.992496 0.813948 10 6 0 2.679435 0.819471 1.616642 11 6 0 0.996974 -0.366323 2.923255 12 6 0 2.271941 -1.604641 1.277548 13 6 0 2.764771 -1.620695 -0.170892 14 6 0 1.256018 -2.351151 -1.919459 15 6 0 2.243830 -0.178897 -2.116931 16 6 0 2.663058 1.094975 -1.404022 17 1 0 1.633310 3.508751 -1.379849 18 1 0 0.454036 2.365378 -2.123971 19 1 0 0.096966 3.104441 -0.532710 20 1 0 1.239061 2.427952 1.366239 21 1 0 2.852236 2.786476 0.676642 22 1 0 3.638470 0.487137 1.189135 23 1 0 2.916282 1.181842 2.635355 24 1 0 1.637433 -0.710904 3.764283 25 1 0 0.605357 0.635155 3.167420 26 1 0 0.139698 -1.053073 2.809535 27 1 0 1.447694 -2.334738 1.384667 28 1 0 3.104638 -1.935687 1.939738 29 1 0 3.658875 -0.992484 -0.290882 30 1 0 3.079203 -2.646536 -0.426733 31 1 0 0.906006 -3.131957 -1.228136 32 1 0 0.430008 -2.060332 -2.584036 33 1 0 2.098149 -2.749013 -2.516589 34 1 0 1.426469 0.035711 -2.828500 35 1 0 3.096034 -0.609287 -2.682147 36 1 0 3.574346 0.940199 -0.811413 37 1 0 2.907165 1.873337 -2.146642 38 16 0 -3.882980 -0.095611 -0.591924 39 28 0 0.232828 -0.037577 -0.196814 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4069916 0.2206653 0.2011758 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3070.2092945800 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54539 LenP2D= 113164. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 4.93D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 0.002017 -0.001379 -0.000212 Ang= 0.28 deg. ExpMin= 4.68D-02 ExpMax= 3.52D+05 ExpMxC= 3.39D+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 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. Inv3: Mode=1 IEnd= 21083403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 346. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2499 1054. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1419 740. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=3.39D-05 Max=3.27D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.44D-06 Max=1.01D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.12D-05 Max=2.89D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.65D-05 Max=3.09D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.55D-05 Max=8.50D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.06D-05 Max=9.81D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.98D-06 Max=4.57D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.65D-06 Max=1.77D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.31D-06 Max=1.85D-04 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.36D-06 Max=9.61D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.72D-07 Max=3.44D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.93D-07 Max=1.94D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.97D-07 Max=1.71D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.05D-07 Max=5.82D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=7.42D-08 Max=5.19D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.18D-08 Max=2.61D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.60D-08 Max=1.78D-06 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.48D-08 Max=9.22D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=6.93D-09 Max=3.65D-07 NDo= 1 Linear equations converged to 4.135D-08 4.135D-07 after 18 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -3.50D-05 DF= 0.00D+00 DXR= 3.50D-05 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=8.98D-08 Max=1.08D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.96D-07 Max=1.09D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.12D-07 Max=1.89D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.33D-08 Max=9.00D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.27D-08 Max=4.45D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.88D-08 Max=4.79D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.33D-08 Max=1.63D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.16D-08 Max=7.73D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.33D-09 Max=6.78D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.30D-09 Max=3.52D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.04D-09 Max=9.34D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.44D-09 Max=1.70D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.91D-10 Max=4.68D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.41D-10 Max=1.59D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.91D-10 Max=1.23D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.33D-10 Max=8.29D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=8.47D-11 Max=7.20D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.08D-11 Max=2.89D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.62D-11 Max=9.19D-10 NDo= 1 Linear equations converged to 1.207D-10 1.207D-09 after 18 iterations. Restarting incremental Fock formation. Search did not lower the energy significantly. No lower point found -- try reversing direction. QCLLim is confused: Bigger=T Turned=T NLin= 3 IMin12= 1 2 I12= 0 2 IX= 1 XLMin= 0.000D+00 XLMax= 0.000D+00 X = 0.000D+00 1.000D+00 2.000D+00 DE= 0.000D+00 1.110D-10 4.984D-10 LinEq1: Iter= 0 NonCon= 1 RMS=9.88D-08 Max=1.19D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.16D-07 Max=1.20D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.33D-07 Max=2.08D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.03D-07 Max=9.90D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.89D-08 Max=4.90D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.27D-08 Max=5.27D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.56D-08 Max=1.79D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.28D-08 Max=8.50D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.07D-09 Max=7.47D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.73D-09 Max=3.88D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.24D-09 Max=1.03D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.58D-09 Max=1.88D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.60D-10 Max=5.15D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.75D-10 Max=1.75D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.10D-10 Max=1.35D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.47D-10 Max=9.12D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=9.32D-11 Max=7.92D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=5.59D-11 Max=3.18D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.78D-11 Max=1.01D-09 NDo= 1 Linear equations converged to 1.328D-10 1.328D-09 after 18 iterations. Error on total polarization charges = 0.02159 SCF Done: E(RMN15L) = -4018.69415219 a.u. after 8 cycles Convg = 0.8535D-10 88 Fock formations. S**2 = 0.0000 -V/T = 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54539 LenP2D= 113164. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000388878 0.000257903 0.000057407 2 16 -0.000251817 0.000050094 -0.000069443 3 16 -0.000429440 -0.000357853 -0.000264440 4 16 0.000080162 0.000099054 0.000263913 5 7 -0.000087348 -0.000008274 -0.000238541 6 7 0.000074737 -0.000119898 0.000499107 7 7 0.000228237 -0.000013624 0.000079255 8 6 -0.000037531 0.000102830 -0.000009062 9 6 0.000106480 0.000019473 0.000285056 10 6 -0.000028922 -0.000023239 -0.000209580 11 6 0.000088567 0.000017610 -0.000075723 12 6 -0.000024223 0.000072405 0.000022346 13 6 -0.000151629 0.000104609 -0.000147187 14 6 0.000005230 0.000062596 -0.000052747 15 6 -0.000035678 -0.000090040 0.000101033 16 6 0.000056965 0.000014604 -0.000006235 17 1 -0.000002558 -0.000005956 0.000005469 18 1 0.000015120 -0.000000069 0.000010783 19 1 -0.000013245 -0.000027855 0.000014021 20 1 -0.000010137 0.000005325 -0.000000473 21 1 -0.000045366 0.000017920 -0.000025475 22 1 0.000010875 0.000010254 0.000050930 23 1 -0.000027670 0.000045740 0.000000276 24 1 -0.000008397 -0.000019624 0.000008193 25 1 -0.000005887 -0.000011807 -0.000010432 26 1 0.000020484 -0.000004498 0.000009112 27 1 0.000031655 -0.000054363 -0.000034383 28 1 0.000006583 0.000024894 -0.000033548 29 1 -0.000056807 -0.000049532 -0.000004486 30 1 -0.000000151 -0.000058410 -0.000038887 31 1 0.000015273 -0.000008814 -0.000047540 32 1 -0.000002077 -0.000011905 0.000050006 33 1 0.000033995 -0.000012754 0.000014790 34 1 -0.000011192 0.000000865 -0.000006034 35 1 0.000014911 0.000025441 -0.000036283 36 1 -0.000017154 0.000031677 0.000023451 37 1 -0.000005671 -0.000031295 -0.000039270 38 16 0.000319925 0.000408589 0.000190243 39 28 -0.000245176 -0.000462072 -0.000335624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499107 RMS 0.000135331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000509770 RMS 0.000068630 Search for a local minimum. Step number 20 out of a maximum of 228 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 11 12 13 14 15 16 17 18 19 20 DE= -8.99D-06 DEPred=-8.01D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-02 DXNew= 1.4071D+00 1.0343D-01 Trust test= 1.12D+00 RLast= 3.45D-02 DXMaxT set to 8.37D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 0 -1 0 Eigenvalues --- 0.00276 0.00532 0.00645 0.00655 0.00699 Eigenvalues --- 0.00743 0.00841 0.01641 0.01784 0.02042 Eigenvalues --- 0.02134 0.02839 0.03105 0.03315 0.03695 Eigenvalues --- 0.03757 0.04113 0.04552 0.04783 0.04924 Eigenvalues --- 0.05060 0.05158 0.05379 0.05585 0.05659 Eigenvalues --- 0.05911 0.06051 0.06148 0.06184 0.06510 Eigenvalues --- 0.06976 0.07045 0.07366 0.07470 0.07503 Eigenvalues --- 0.07540 0.07887 0.08134 0.08218 0.08403 Eigenvalues --- 0.08935 0.09124 0.09213 0.09327 0.09416 Eigenvalues --- 0.09577 0.10067 0.11122 0.11450 0.12991 Eigenvalues --- 0.13275 0.14035 0.14519 0.15734 0.15747 Eigenvalues --- 0.15954 0.15988 0.16000 0.16006 0.16016 Eigenvalues --- 0.16060 0.16099 0.16127 0.16329 0.17137 Eigenvalues --- 0.17959 0.18234 0.18611 0.20053 0.21619 Eigenvalues --- 0.22783 0.23934 0.27283 0.28276 0.28789 Eigenvalues --- 0.29238 0.29625 0.30394 0.30812 0.32420 Eigenvalues --- 0.32553 0.32669 0.32703 0.32789 0.32875 Eigenvalues --- 0.32908 0.32944 0.33016 0.33138 0.33192 Eigenvalues --- 0.33246 0.33285 0.33304 0.33351 0.33462 Eigenvalues --- 0.33492 0.33563 0.33574 0.33748 0.33801 Eigenvalues --- 0.33858 0.34106 0.34291 0.34825 0.35259 Eigenvalues --- 0.35657 0.36270 0.36669 0.39495 0.78837 Eigenvalues --- 1.20503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.94789683D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21619 0.23160 -0.76111 0.22851 0.06591 RFO-DIIS coefs: 0.07911 -0.03026 -0.05275 0.00998 0.01282 Iteration 1 RMS(Cart)= 0.00245052 RMS(Int)= 0.00002719 Iteration 2 RMS(Cart)= 0.00000544 RMS(Int)= 0.00002656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84793 0.00022 -0.00005 0.00041 0.00036 3.84829 R2 4.17052 -0.00035 -0.00282 -0.00127 -0.00409 4.16644 R3 3.79051 -0.00008 0.00104 -0.00024 0.00079 3.79130 R4 3.76036 0.00024 0.00034 0.00066 0.00100 3.76137 R5 4.18489 -0.00051 -0.00097 -0.00230 -0.00328 4.18161 R6 4.13116 0.00017 0.00073 0.00090 0.00164 4.13280 R7 2.80619 0.00005 0.00009 -0.00001 0.00008 2.80627 R8 2.81477 0.00021 0.00048 0.00019 0.00067 2.81545 R9 2.82671 0.00006 -0.00000 0.00003 0.00003 2.82674 R10 2.77772 0.00004 -0.00011 0.00012 0.00001 2.77773 R11 2.76155 -0.00010 -0.00002 -0.00028 -0.00030 2.76125 R12 2.76546 0.00002 -0.00023 -0.00000 -0.00024 2.76522 R13 4.53322 0.00023 0.00225 0.00125 0.00349 4.53671 R14 2.84543 -0.00022 -0.00061 -0.00027 -0.00088 2.84455 R15 2.80163 -0.00002 -0.00050 0.00024 -0.00026 2.80137 R16 2.81483 -0.00006 -0.00029 -0.00008 -0.00037 2.81446 R17 2.09249 -0.00000 -0.00001 -0.00001 -0.00002 2.09247 R18 2.08257 -0.00001 -0.00009 0.00002 -0.00007 2.08250 R19 2.07094 0.00000 0.00004 -0.00003 0.00000 2.07094 R20 2.90808 0.00002 -0.00020 -0.00011 -0.00031 2.90777 R21 2.08565 0.00001 -0.00006 0.00004 -0.00002 2.08563 R22 2.09652 -0.00002 -0.00000 -0.00001 -0.00002 2.09650 R23 2.08124 -0.00001 -0.00001 0.00000 -0.00001 2.08122 R24 2.09170 0.00001 -0.00007 0.00007 0.00000 2.09170 R25 2.10113 0.00000 0.00001 0.00001 0.00002 2.10114 R26 2.08379 -0.00000 0.00000 -0.00000 -0.00000 2.08379 R27 2.08683 -0.00001 -0.00013 0.00005 -0.00008 2.08674 R28 2.89142 0.00009 0.00001 0.00002 0.00004 2.89145 R29 2.09060 0.00001 -0.00000 0.00009 0.00009 2.09069 R30 2.10556 -0.00003 0.00011 -0.00009 0.00002 2.10558 R31 2.07738 -0.00008 0.00005 -0.00010 -0.00005 2.07733 R32 2.08442 0.00006 0.00011 0.00004 0.00015 2.08457 R33 2.07878 -0.00003 -0.00001 -0.00001 -0.00002 2.07876 R34 2.07744 -0.00004 0.00001 -0.00006 -0.00004 2.07739 R35 2.09073 0.00003 0.00014 -0.00001 0.00013 2.09086 R36 2.87011 0.00002 -0.00012 0.00005 -0.00007 2.87004 R37 2.08767 0.00001 -0.00003 0.00003 0.00001 2.08768 R38 2.09662 0.00002 0.00009 0.00002 0.00011 2.09673 R39 2.07490 0.00000 0.00004 0.00003 0.00007 2.07497 R40 2.08463 0.00000 -0.00005 0.00002 -0.00003 2.08461 A1 1.97542 -0.00001 0.00093 -0.00013 0.00099 1.97641 A2 1.85527 0.00005 0.00033 -0.00036 0.00005 1.85532 A3 1.81441 -0.00003 0.00004 0.00032 0.00051 1.81492 A4 1.90309 -0.00002 0.00098 -0.00100 0.00004 1.90312 A5 1.91093 0.00002 -0.00058 0.00007 -0.00050 1.91043 A6 1.88016 0.00007 -0.00012 0.00029 0.00017 1.88032 A7 1.93748 -0.00010 0.00041 -0.00035 0.00005 1.93753 A8 1.96446 -0.00002 0.00025 0.00005 0.00029 1.96475 A9 2.01663 -0.00000 -0.00021 0.00032 0.00010 2.01674 A10 1.87224 -0.00002 0.00020 -0.00049 -0.00029 1.87196 A11 1.95173 0.00005 -0.00006 0.00033 0.00027 1.95200 A12 1.94100 -0.00002 0.00067 -0.00053 0.00014 1.94114 A13 1.69808 0.00000 -0.00093 0.00025 -0.00069 1.69739 A14 1.89026 -0.00001 0.00056 -0.00013 0.00044 1.89070 A15 1.94777 0.00006 0.00017 -0.00004 0.00013 1.94790 A16 1.87353 -0.00005 -0.00022 -0.00004 -0.00026 1.87326 A17 1.91923 -0.00000 -0.00009 -0.00000 -0.00009 1.91913 A18 1.89849 -0.00001 0.00009 -0.00019 -0.00010 1.89839 A19 1.91927 -0.00003 -0.00008 0.00002 -0.00006 1.91921 A20 1.90957 0.00000 0.00013 -0.00009 0.00004 1.90961 A21 1.91298 0.00002 -0.00015 0.00019 0.00005 1.91303 A22 1.90413 0.00002 0.00010 0.00007 0.00016 1.90429 A23 1.96013 -0.00001 0.00047 -0.00021 0.00027 1.96039 A24 1.85883 0.00003 -0.00026 -0.00002 -0.00028 1.85854 A25 1.91981 -0.00005 -0.00019 -0.00011 -0.00031 1.91950 A26 1.91251 0.00000 -0.00001 0.00004 0.00003 1.91254 A27 1.92476 0.00005 0.00001 0.00032 0.00034 1.92509 A28 1.88527 -0.00001 -0.00005 -0.00002 -0.00007 1.88519 A29 1.92664 0.00006 0.00008 0.00011 0.00019 1.92684 A30 1.92273 0.00002 -0.00034 0.00034 0.00001 1.92274 A31 1.93987 -0.00004 0.00020 -0.00030 -0.00011 1.93976 A32 1.94045 -0.00001 -0.00040 0.00058 0.00018 1.94063 A33 1.88864 -0.00004 0.00044 -0.00070 -0.00026 1.88838 A34 1.84389 0.00001 0.00003 -0.00005 -0.00002 1.84386 A35 1.95991 0.00002 -0.00012 0.00028 0.00016 1.96006 A36 1.90547 -0.00001 0.00004 -0.00014 -0.00010 1.90538 A37 1.90456 -0.00001 0.00006 -0.00015 -0.00008 1.90448 A38 1.89499 0.00000 0.00007 0.00013 0.00020 1.89519 A39 1.90957 -0.00002 -0.00019 0.00001 -0.00018 1.90939 A40 1.88799 -0.00000 0.00015 -0.00014 0.00000 1.88800 A41 1.95661 -0.00002 0.00045 -0.00005 0.00040 1.95701 A42 1.86099 0.00005 0.00015 0.00028 0.00043 1.86143 A43 1.96800 0.00000 0.00005 -0.00010 -0.00004 1.96796 A44 1.90151 0.00001 -0.00041 -0.00005 -0.00046 1.90104 A45 1.89523 -0.00004 0.00006 -0.00023 -0.00018 1.89505 A46 1.87883 -0.00000 -0.00036 0.00017 -0.00018 1.87864 A47 1.96320 0.00019 0.00040 0.00028 0.00067 1.96387 A48 1.90706 -0.00006 0.00006 -0.00007 -0.00001 1.90705 A49 1.90507 -0.00008 0.00012 -0.00013 -0.00000 1.90507 A50 1.93832 -0.00009 0.00057 -0.00039 0.00018 1.93849 A51 1.89773 -0.00000 -0.00099 0.00024 -0.00074 1.89699 A52 1.84866 0.00003 -0.00020 0.00006 -0.00014 1.84852 A53 1.91044 0.00005 0.00036 -0.00001 0.00034 1.91078 A54 1.91174 -0.00000 0.00019 0.00005 0.00025 1.91198 A55 1.91440 -0.00003 0.00013 -0.00011 0.00002 1.91442 A56 1.90563 -0.00003 -0.00045 -0.00003 -0.00048 1.90515 A57 1.90300 -0.00003 -0.00014 -0.00010 -0.00024 1.90276 A58 1.91854 0.00003 -0.00009 0.00020 0.00011 1.91865 A59 1.92988 0.00003 0.00030 0.00018 0.00048 1.93036 A60 1.85839 -0.00002 0.00010 -0.00014 -0.00005 1.85834 A61 1.92951 0.00002 -0.00001 0.00021 0.00020 1.92971 A62 1.92157 -0.00000 0.00032 -0.00036 -0.00004 1.92153 A63 1.93101 -0.00002 -0.00063 0.00018 -0.00045 1.93056 A64 1.89180 -0.00000 -0.00005 -0.00010 -0.00015 1.89166 A65 1.91630 0.00004 0.00008 -0.00010 -0.00002 1.91628 A66 1.91122 -0.00004 0.00026 -0.00017 0.00009 1.91131 A67 1.92388 0.00002 0.00004 0.00015 0.00019 1.92407 A68 1.94357 -0.00000 -0.00020 0.00033 0.00013 1.94370 A69 1.91441 -0.00002 -0.00023 -0.00028 -0.00051 1.91391 A70 1.85369 0.00001 0.00004 0.00009 0.00013 1.85382 A71 1.76142 0.00009 0.00007 0.00034 0.00053 1.76196 A72 1.59378 0.00002 -0.00024 0.00040 0.00024 1.59403 A73 1.86241 0.00002 0.00091 0.00003 0.00087 1.86329 A74 1.66678 -0.00007 0.00059 -0.00088 -0.00032 1.66646 D1 1.21105 -0.00010 -0.00473 -0.00034 -0.00497 1.20608 D2 0.05605 0.00007 0.00477 0.00047 0.00523 0.06128 D3 1.73403 -0.00000 0.00535 -0.00033 0.00502 1.73905 D4 -1.22029 0.00003 -0.00183 -0.00016 -0.00208 -1.22237 D5 1.31242 -0.00001 -0.00429 -0.00030 -0.00448 1.30794 D6 0.05837 -0.00002 0.00498 -0.00012 0.00489 0.06326 D7 -1.31200 0.00000 -0.00212 0.00015 -0.00207 -1.31407 D8 3.10499 -0.00001 -0.00304 0.00013 -0.00296 3.10203 D9 1.10823 -0.00004 -0.00032 -0.00044 -0.00076 1.10747 D10 -3.08409 -0.00004 -0.00015 -0.00067 -0.00082 -3.08491 D11 -0.99984 -0.00004 -0.00003 -0.00069 -0.00072 -1.00056 D12 -1.00051 0.00002 -0.00040 -0.00023 -0.00063 -1.00114 D13 1.09035 0.00002 -0.00023 -0.00046 -0.00069 1.08966 D14 -3.10858 0.00001 -0.00011 -0.00048 -0.00059 -3.10918 D15 3.04965 -0.00002 0.00076 -0.00001 0.00074 3.05039 D16 0.95603 -0.00004 0.00066 0.00008 0.00074 0.95677 D17 -1.08278 -0.00001 0.00096 0.00018 0.00114 -1.08164 D18 -1.15997 0.00002 0.00049 0.00017 0.00067 -1.15930 D19 3.02961 0.00001 0.00040 0.00026 0.00066 3.03026 D20 0.99080 0.00004 0.00070 0.00036 0.00106 0.99186 D21 -1.80978 -0.00004 -0.00107 0.00014 -0.00093 -1.81071 D22 2.33438 -0.00003 -0.00104 -0.00009 -0.00113 2.33325 D23 0.30114 -0.00003 -0.00127 -0.00018 -0.00145 0.29969 D24 2.38140 -0.00005 -0.00053 0.00008 -0.00045 2.38094 D25 0.24237 -0.00004 -0.00051 -0.00015 -0.00065 0.24172 D26 -1.79087 -0.00005 -0.00073 -0.00024 -0.00097 -1.79184 D27 -1.75620 0.00003 -0.00072 0.00095 0.00024 -1.75597 D28 2.37730 -0.00000 -0.00004 -0.00009 -0.00013 2.37718 D29 0.33963 -0.00000 0.00002 -0.00006 -0.00004 0.33959 D30 2.25556 -0.00002 -0.00068 0.00013 -0.00055 2.25501 D31 0.10588 -0.00005 0.00000 -0.00091 -0.00091 0.10497 D32 -1.93180 -0.00005 0.00006 -0.00088 -0.00082 -1.93262 D33 0.38433 -0.00001 0.00043 -0.00002 0.00040 0.38473 D34 -1.76535 -0.00005 0.00110 -0.00106 0.00004 -1.76531 D35 2.48016 -0.00004 0.00116 -0.00103 0.00013 2.48029 D36 -1.26211 -0.00003 0.00028 -0.00001 0.00027 -1.26183 D37 0.84050 -0.00001 0.00032 0.00023 0.00055 0.84106 D38 2.90070 -0.00002 0.00056 -0.00011 0.00045 2.90115 D39 1.04199 -0.00001 0.00016 0.00078 0.00094 1.04293 D40 -3.13859 0.00001 0.00020 0.00102 0.00122 -3.13737 D41 -1.07839 0.00000 0.00043 0.00069 0.00112 -1.07727 D42 2.91969 0.00002 -0.00063 0.00096 0.00033 2.92002 D43 -1.26089 0.00003 -0.00059 0.00120 0.00062 -1.26027 D44 0.79931 0.00003 -0.00035 0.00087 0.00052 0.79982 D45 -1.08470 0.00007 -0.00004 0.00039 0.00035 -1.08435 D46 3.11897 0.00004 0.00012 0.00030 0.00042 3.11939 D47 1.06069 0.00001 0.00042 -0.00003 0.00039 1.06108 D48 2.92094 0.00006 -0.00014 -0.00029 -0.00043 2.92051 D49 0.84142 0.00003 0.00001 -0.00038 -0.00037 0.84105 D50 -1.21685 -0.00000 0.00032 -0.00071 -0.00040 -1.21725 D51 0.88989 0.00006 -0.00041 0.00007 -0.00034 0.88956 D52 -1.18962 0.00003 -0.00026 -0.00001 -0.00027 -1.18990 D53 3.03529 -0.00001 0.00005 -0.00035 -0.00030 3.03499 D54 3.11156 0.00012 -0.00010 0.00029 0.00015 3.11171 D55 -1.54780 0.00012 -0.00008 0.00045 0.00041 -1.54739 D56 -1.01662 0.00008 0.00077 -0.00031 0.00042 -1.01620 D57 0.60721 0.00007 0.00079 -0.00016 0.00068 0.60788 D58 1.02287 0.00013 0.00048 -0.00000 0.00043 1.02330 D59 2.64670 0.00013 0.00050 0.00015 0.00069 2.64739 D60 -1.90216 -0.00009 -0.00024 -0.00043 -0.00067 -1.90283 D61 2.21995 -0.00006 -0.00129 -0.00007 -0.00136 2.21859 D62 0.20576 -0.00002 -0.00115 -0.00003 -0.00118 0.20459 D63 2.32242 -0.00006 -0.00042 -0.00028 -0.00070 2.32172 D64 0.16134 -0.00003 -0.00147 0.00008 -0.00139 0.15995 D65 -1.85285 0.00002 -0.00132 0.00012 -0.00121 -1.85405 D66 0.97910 -0.00002 -0.00036 0.00086 0.00050 0.97959 D67 3.06792 -0.00003 -0.00058 0.00084 0.00027 3.06819 D68 -1.10814 -0.00001 -0.00048 0.00105 0.00057 -1.10757 D69 3.08452 0.00001 0.00002 0.00072 0.00074 3.08526 D70 -1.10984 0.00000 -0.00019 0.00070 0.00051 -1.10933 D71 0.99729 0.00002 -0.00010 0.00091 0.00082 0.99810 D72 -1.12412 -0.00001 0.00096 -0.00035 0.00061 -1.12351 D73 3.07184 -0.00001 0.00035 0.00007 0.00042 3.07226 D74 1.02045 -0.00001 0.00036 0.00015 0.00052 1.02097 D75 3.09044 0.00001 0.00032 -0.00015 0.00017 3.09060 D76 1.00321 0.00001 -0.00029 0.00027 -0.00002 1.00319 D77 -1.04818 0.00001 -0.00028 0.00035 0.00007 -1.04811 D78 -0.87342 -0.00008 -0.00019 -0.00039 -0.00058 -0.87400 D79 1.26591 -0.00002 -0.00083 0.00052 -0.00031 1.26560 D80 -2.99979 -0.00004 -0.00076 0.00037 -0.00040 -3.00019 D81 1.18871 -0.00005 -0.00023 -0.00053 -0.00075 1.18796 D82 -2.95514 0.00001 -0.00087 0.00038 -0.00048 -2.95562 D83 -0.93766 -0.00001 -0.00080 0.00023 -0.00057 -0.93823 D84 -3.02141 -0.00004 -0.00029 -0.00033 -0.00062 -3.02202 D85 -0.88207 0.00002 -0.00093 0.00058 -0.00035 -0.88242 D86 1.13541 -0.00000 -0.00086 0.00042 -0.00044 1.13497 D87 -0.94441 -0.00001 -0.00020 0.00003 -0.00017 -0.94458 D88 1.19921 -0.00002 0.00058 -0.00015 0.00043 1.19964 D89 -3.05654 -0.00004 0.00007 -0.00016 -0.00009 -3.05663 D90 1.11113 0.00005 -0.00001 0.00031 0.00031 1.11144 D91 -3.02844 0.00004 0.00078 0.00013 0.00091 -3.02753 D92 -1.00100 0.00002 0.00026 0.00013 0.00039 -1.00061 D93 -3.13039 0.00003 -0.00063 0.00036 -0.00027 -3.13066 D94 -0.98678 0.00002 0.00016 0.00018 0.00034 -0.98644 D95 1.04066 -0.00000 -0.00036 0.00017 -0.00018 1.04048 D96 -0.87042 0.00003 -0.00060 0.00023 -0.00036 -0.87078 D97 1.24932 -0.00000 -0.00035 0.00017 -0.00018 1.24914 D98 -2.98703 -0.00000 -0.00056 0.00030 -0.00026 -2.98730 D99 1.17832 0.00002 -0.00010 -0.00005 -0.00015 1.17817 D100 -2.98512 -0.00001 0.00015 -0.00012 0.00003 -2.98509 D101 -0.93829 -0.00001 -0.00007 0.00001 -0.00006 -0.93835 D102 -3.01412 0.00000 -0.00036 -0.00029 -0.00064 -3.01476 D103 -0.89438 -0.00003 -0.00011 -0.00035 -0.00046 -0.89484 D104 1.15245 -0.00003 -0.00032 -0.00023 -0.00055 1.15190 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.019471 0.001800 NO RMS Displacement 0.002451 0.001200 NO Predicted change in Energy=-3.315297D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.065989 -1.794294 -0.313567 2 16 0 -2.958883 -1.336303 0.281609 3 16 0 -2.546959 1.692243 -0.843941 4 16 0 -1.254984 1.208127 0.590716 5 7 0 1.658015 1.526032 -0.464357 6 7 0 1.572294 -0.259523 1.774707 7 7 0 1.883770 -1.226779 -0.980851 8 6 0 1.075600 2.648844 -1.242399 9 6 0 2.027854 2.004858 0.897136 10 6 0 2.520073 0.863629 1.804330 11 6 0 0.696438 -0.285297 2.944020 12 6 0 2.158254 -1.572837 1.504368 13 6 0 2.818528 -1.636593 0.125546 14 6 0 1.529232 -2.435056 -1.763119 15 6 0 2.530276 -0.265909 -1.917292 16 6 0 2.860902 1.034100 -1.205043 17 1 0 1.833931 3.442909 -1.385511 18 1 0 0.752752 2.269258 -2.225311 19 1 0 0.207965 3.059831 -0.713924 20 1 0 1.117123 2.454240 1.329231 21 1 0 2.799958 2.798086 0.823243 22 1 0 3.523346 0.521768 1.505139 23 1 0 2.634339 1.262581 2.830472 24 1 0 1.233299 -0.596631 3.866583 25 1 0 0.276875 0.721764 3.104434 26 1 0 -0.140069 -0.980680 2.754071 27 1 0 1.328221 -2.303492 1.538797 28 1 0 2.907461 -1.876598 2.271125 29 1 0 3.720184 -1.008779 0.089783 30 1 0 3.161760 -2.669351 -0.054597 31 1 0 1.100106 -3.193695 -1.092005 32 1 0 0.787803 -2.171740 -2.530860 33 1 0 2.436938 -2.848944 -2.241618 34 1 0 1.802605 -0.080358 -2.727564 35 1 0 3.444033 -0.710651 -2.362639 36 1 0 3.695886 0.904879 -0.503782 37 1 0 3.190318 1.787033 -1.940885 38 16 0 -3.727710 -0.154695 -1.145914 39 28 0 0.305573 -0.069027 -0.255713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.036428 0.000000 3 S 3.824985 3.257090 0.000000 4 S 3.141334 3.077815 1.990430 0.000000 5 N 4.297383 5.483172 4.225343 3.114451 0.000000 6 N 3.698235 4.890844 5.256896 3.398430 2.865128 7 N 3.077080 5.005705 5.307617 4.272045 2.809928 8 C 5.019024 5.872057 3.767863 3.296604 1.485013 9 C 5.046902 6.034051 4.904895 3.392005 1.489872 10 C 4.940635 6.097322 5.777089 3.980275 2.515723 11 C 3.999386 4.642673 5.364601 3.402411 3.977760 12 C 3.708055 5.266515 6.189858 4.496523 3.705280 13 C 3.912437 5.787314 6.388232 4.990222 3.420083 14 C 3.040880 5.052855 5.873230 5.154143 4.170562 15 C 4.223863 6.009307 5.546599 4.774000 2.466356 16 C 4.920875 6.457464 5.459717 4.493946 1.495844 17 H 6.081685 6.970740 4.748719 4.294312 2.133984 18 H 4.845105 5.749865 3.623427 3.617597 2.114911 19 H 5.034458 5.508721 3.078443 2.696500 2.125434 20 H 5.051217 5.663881 4.327680 2.779405 2.090715 21 H 6.109651 7.109908 5.708934 4.361719 2.140110 22 H 5.452873 6.853374 6.613380 4.913216 2.892562 23 H 5.737760 6.673457 6.366457 4.488463 3.446521 24 H 4.918819 5.565388 6.458974 4.492217 4.841810 25 H 4.451580 4.761734 4.950307 2.983608 3.910327 26 H 3.306009 3.766330 5.087566 3.273227 4.458137 27 H 3.069654 4.571130 6.054781 4.461309 4.334356 28 H 4.740856 6.218045 7.224332 5.446582 4.541130 29 H 4.866947 6.689843 6.887993 5.469726 3.314344 30 H 4.325119 6.273143 7.227451 5.912605 4.475532 31 H 2.693744 4.670344 6.102050 5.268210 4.793853 32 H 2.914686 4.758738 5.375565 5.033956 4.324491 33 H 4.135235 6.145701 6.885864 6.173511 4.786000 34 H 4.122352 5.770987 5.060520 4.692550 2.779119 35 H 5.070826 6.955632 6.631164 5.872374 3.434544 36 H 5.476967 7.065811 6.301489 5.079468 2.130799 37 H 5.795707 7.246198 5.841971 5.148286 2.143878 38 S 3.235096 2.006269 2.212813 3.314747 5.682904 39 Ni 2.204784 3.542792 3.403678 2.186984 2.101629 6 7 8 9 10 6 N 0.000000 7 N 2.936954 0.000000 8 C 4.219980 3.967618 0.000000 9 C 2.470847 3.740464 2.428810 0.000000 10 C 1.469910 3.540045 3.815239 1.538728 0.000000 11 C 1.461191 4.207227 5.126309 3.347717 2.438148 12 C 1.463292 2.524166 5.151646 3.631202 2.481382 13 C 2.483778 1.505269 4.824317 3.805349 3.026302 14 C 4.153433 1.482422 5.130592 5.199848 4.958808 15 C 3.814266 1.489350 3.326762 3.651002 3.889272 16 C 3.494693 2.473180 2.407508 2.460792 3.033406 17 H 4.874775 4.687453 1.107288 2.704825 4.159154 18 H 4.802763 3.879453 1.102013 3.383116 4.619224 19 H 4.367241 4.610271 1.095896 2.649619 4.063343 20 H 2.787497 4.412950 2.579316 1.103667 2.173484 21 H 3.429493 4.504853 2.694914 1.109422 2.187005 22 H 2.118888 3.453371 4.250279 2.192194 1.101336 23 H 2.135271 4.613724 4.575988 2.157912 1.106881 24 H 2.145811 4.931310 6.054723 4.026994 2.835672 25 H 2.099811 4.802966 4.821468 3.095871 2.596600 26 H 2.100335 4.255130 5.533811 4.130560 3.373402 27 H 2.071964 2.795814 5.685464 4.411700 3.394360 28 H 2.155002 3.470671 6.014997 4.210374 2.806566 29 H 2.830863 2.136866 4.706032 3.549339 2.808176 30 H 3.417605 2.138275 5.834906 4.903036 4.043429 31 H 4.129209 2.120199 5.844526 5.642903 5.183333 32 H 4.775971 2.120524 4.998098 5.543722 5.568491 33 H 4.856293 2.127663 5.751292 5.794698 5.491795 34 H 4.511716 2.090902 3.191049 4.187757 4.684435 35 H 4.563393 2.147125 4.260355 4.472772 4.549252 36 H 3.325205 2.838190 3.233089 2.440257 2.590679 37 H 4.540046 3.422250 2.388019 3.074595 3.915168 38 S 6.052360 5.715358 5.562457 6.477982 6.983962 39 Ni 2.400724 2.087324 2.992209 2.931947 3.165065 11 12 13 14 15 11 C 0.000000 12 C 2.422243 0.000000 13 C 3.777971 1.530090 0.000000 14 C 5.241390 3.437377 2.422165 0.000000 15 C 5.195738 3.681605 2.476904 2.393963 0.000000 16 C 4.862143 3.825015 2.984102 3.757637 1.518761 17 H 5.825654 5.797783 5.390182 5.897958 3.810908 18 H 5.766360 5.536031 5.004961 4.790315 3.111518 19 H 4.980868 5.494184 5.438396 5.748073 4.231048 20 H 3.207738 4.163169 4.591138 5.799800 4.464989 21 H 4.292988 4.469976 4.489266 5.974094 4.119627 22 H 3.273094 2.500169 2.656796 4.837438 3.649610 23 H 2.482796 3.166196 3.969353 5.999571 4.988825 24 H 1.111878 2.718195 4.194024 5.929665 5.936728 25 H 1.102696 3.371200 4.571173 5.935232 5.592052 26 H 1.104256 2.682293 4.011566 5.030584 5.428008 27 H 2.539077 1.106345 2.159410 3.310644 4.188226 28 H 2.806003 1.114226 2.160792 4.299594 4.503268 29 H 4.220561 2.181475 1.099278 3.204337 2.448691 30 H 4.555571 2.154005 1.103108 2.374676 3.105630 31 H 4.991115 3.238520 2.619155 1.100034 3.361312 32 H 5.791487 4.303474 3.386254 1.099309 2.654217 33 H 6.040900 3.967181 2.686796 1.106434 2.604989 34 H 5.782082 4.501469 3.405026 2.559197 1.104751 35 H 5.990896 4.165373 2.727580 2.645649 1.109541 36 H 4.722345 3.540628 2.761320 4.175582 2.174259 37 H 5.863129 4.921753 4.016165 4.540578 2.156567 38 S 6.026417 6.609062 6.831242 5.763370 6.306329 39 Ni 3.230764 2.965090 2.986230 3.060672 2.783687 16 17 18 19 20 16 C 0.000000 17 H 2.624805 0.000000 18 H 2.647803 1.803238 0.000000 19 H 3.373849 1.800429 1.790555 0.000000 20 H 3.388231 2.976760 3.577954 2.316850 0.000000 21 H 2.688737 2.495516 3.710040 3.024868 1.790583 22 H 2.836618 4.443314 4.964491 4.728399 3.091165 23 H 4.048323 4.813418 5.487688 4.656194 2.444529 24 H 5.570437 6.653055 6.749476 5.949964 3.969820 25 H 5.034515 5.476190 5.570222 4.477853 2.618937 26 H 5.360946 6.371887 6.012776 5.336089 3.925477 27 H 4.584462 6.467492 5.950607 5.924101 4.767022 28 H 4.534101 6.543746 6.484507 6.369155 4.780025 29 H 2.566767 5.054896 4.991076 5.434631 4.506069 30 H 3.889677 6.394856 5.908061 6.479440 5.687416 31 H 4.581204 6.683499 5.590071 6.328148 6.145067 32 H 4.041403 5.824988 4.451635 5.568375 6.033941 33 H 4.041320 6.378397 5.388205 6.497369 6.528142 34 H 2.163349 3.770344 2.622050 4.056897 4.832355 35 H 2.173529 4.560622 4.017675 5.235164 5.390821 36 H 1.098027 3.268933 3.672497 4.105311 3.522850 37 H 1.103126 2.211369 2.501034 3.466970 3.928990 38 S 6.695263 6.628123 5.207225 5.099934 6.033680 39 Ni 2.940718 3.993246 3.089800 3.163738 3.088290 21 22 23 24 25 21 H 0.000000 22 H 2.483927 0.000000 23 H 2.532622 1.759445 0.000000 24 H 4.820835 3.474414 2.548158 0.000000 25 H 3.985084 3.624543 2.434167 1.798273 0.000000 26 H 5.162454 4.151842 3.568668 1.808679 1.787432 27 H 5.357624 3.577961 4.011389 2.888075 3.564930 28 H 4.894956 2.591951 3.200298 2.643222 3.790234 29 H 3.984596 2.093932 3.721494 4.540780 4.892778 30 H 5.549268 3.570260 4.905291 4.836402 5.459093 31 H 6.516066 5.140225 6.131728 5.599115 5.798158 32 H 6.324393 5.570230 6.629339 6.603538 6.355309 33 H 6.435380 5.155596 6.532205 6.620558 6.782043 34 H 4.678502 4.608609 5.778151 6.638782 6.081402 35 H 4.782878 4.060154 5.614059 6.610867 6.478549 36 H 2.479499 2.052390 3.517397 5.236312 4.974172 37 H 2.969009 3.686039 4.832185 6.575597 5.922684 38 S 7.430139 7.750065 7.635181 7.066262 5.905112 39 Ni 3.950499 3.715333 4.089116 4.258212 3.452066 26 27 28 29 30 26 H 0.000000 27 H 2.320043 0.000000 28 H 3.212997 1.792357 0.000000 29 H 4.690498 3.081787 2.484327 0.000000 30 H 4.652129 2.456547 2.470244 1.757890 0.000000 31 H 4.607361 2.786686 4.038802 3.610441 2.366764 32 H 5.496368 4.107495 5.257292 4.101110 3.466290 33 H 5.923537 3.977224 4.640226 3.235483 2.310992 34 H 5.884971 4.834171 5.425318 3.532211 3.961684 35 H 6.252954 4.715402 4.808234 2.485863 3.040270 36 H 5.374336 4.480135 4.007285 2.003746 3.641726 37 H 6.387044 5.684012 5.589564 3.495846 4.839241 38 S 5.363143 6.114528 7.659413 7.597864 7.414801 39 Ni 3.176241 3.042846 4.052413 3.558380 3.867808 31 32 33 34 35 31 H 0.000000 32 H 1.792269 0.000000 33 H 1.796548 1.806077 0.000000 34 H 3.586283 2.332894 2.881595 0.000000 35 H 3.643352 3.036221 2.366682 1.795752 0.000000 36 H 4.886961 4.693780 4.323911 3.082273 2.475625 37 H 5.467837 4.668194 4.706411 2.455964 2.545717 38 S 5.704931 5.135796 6.816337 5.752524 7.295438 39 Ni 3.330799 3.135322 4.026721 2.889859 3.834156 36 37 38 39 36 H 0.000000 37 H 1.760415 0.000000 38 S 7.526275 7.229205 0.000000 39 Ni 3.536136 3.821848 4.131243 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.143421 -1.762169 -0.143802 2 16 0 -2.948964 -1.324204 0.690008 3 16 0 -2.664176 1.739702 -0.377705 4 16 0 -1.210492 1.208934 0.874053 5 7 0 1.555219 1.561672 -0.513832 6 7 0 1.733285 -0.296414 1.659822 7 7 0 1.706499 -1.172676 -1.143238 8 6 0 0.887537 2.709336 -1.178911 9 6 0 2.088368 1.995606 0.807974 10 6 0 2.682016 0.825285 1.611474 11 6 0 1.004732 -0.360662 2.924797 12 6 0 2.277337 -1.600071 1.278102 13 6 0 2.766276 -1.618458 -0.171648 14 6 0 1.255592 -2.354677 -1.915981 15 6 0 2.239040 -0.181508 -2.119019 16 6 0 2.658118 1.094469 -1.409870 17 1 0 1.626112 3.507769 -1.386510 18 1 0 0.447067 2.362170 -2.127539 19 1 0 0.091540 3.102646 -0.536506 20 1 0 1.238115 2.430448 1.361205 21 1 0 2.848960 2.790934 0.667362 22 1 0 3.640572 0.493557 1.182443 23 1 0 2.920714 1.190361 2.628789 24 1 0 1.647728 -0.702035 3.765210 25 1 0 0.611435 0.640538 3.167397 26 1 0 0.148767 -1.049545 2.814595 27 1 0 1.454720 -2.331572 1.388588 28 1 0 3.112368 -1.928735 1.938557 29 1 0 3.659437 -0.989691 -0.295451 30 1 0 3.081323 -2.644702 -0.425451 31 1 0 0.907622 -3.134988 -1.223083 32 1 0 0.428008 -2.066404 -2.579669 33 1 0 2.097382 -2.752521 -2.513732 34 1 0 1.419688 0.030439 -2.829099 35 1 0 3.090717 -0.611277 -2.685612 36 1 0 3.571071 0.942412 -0.819057 37 1 0 2.899279 1.871188 -2.155146 38 16 0 -3.879790 -0.096484 -0.595054 39 28 0 0.231706 -0.039551 -0.195644 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4068249 0.2206835 0.2011906 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3070.0830266067 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54542 LenP2D= 113160. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 4.93D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000755 -0.000470 -0.000341 Ang= 0.11 deg. Inv3: Mode=1 IEnd= 21019827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 929. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1402 503. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 929. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1182 668. LinEq1: Iter= 0 NonCon= 1 RMS=2.10D-05 Max=1.65D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.27D-05 Max=2.86D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.26D-05 Max=5.90D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.81D-05 Max=1.19D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.21D-05 Max=9.07D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.82D-06 Max=6.89D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.94D-06 Max=2.46D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.37D-06 Max=1.21D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.51D-06 Max=9.22D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.81D-07 Max=1.01D-04 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.03D-07 Max=3.73D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=3.01D-07 Max=1.50D-05 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.78D-07 Max=1.35D-05 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.38D-08 Max=3.96D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=4.14D-08 Max=1.65D-06 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=3.01D-08 Max=1.98D-06 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.64D-08 Max=9.67D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.12D-08 Max=6.73D-07 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=4.98D-09 Max=3.78D-07 NDo= 1 Linear equations converged to 4.135D-08 4.135D-07 after 18 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -2.51D-05 DF= 0.00D+00 DXR= 2.51D-05 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.44D-08 Max=4.04D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=8.27D-08 Max=5.29D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.56D-08 Max=5.24D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.20D-08 Max=2.13D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.76D-08 Max=1.71D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.49D-08 Max=1.02D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.14D-08 Max=1.03D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.58D-09 Max=2.45D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.50D-09 Max=2.76D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.63D-09 Max=1.94D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.52D-10 Max=5.72D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.75D-10 Max=4.95D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.01D-10 Max=1.84D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.47D-10 Max=6.81D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.27D-11 Max=3.86D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=4.37D-11 Max=2.30D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.43D-11 Max=1.69D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.83D-11 Max=1.23D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=8.14D-12 Max=4.27D-10 NDo= 1 Linear equations converged to 4.969D-11 4.969D-10 after 18 iterations. LinEq1: Iter= 0 NonCon= 1 RMS=5.91D-08 Max=6.95D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.42D-07 Max=9.10D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.47D-07 Max=9.01D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.22D-08 Max=3.67D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.75D-08 Max=2.95D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.56D-08 Max=1.75D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.96D-08 Max=1.78D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.87D-09 Max=4.21D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.29D-09 Max=4.75D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.80D-09 Max=3.34D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.46D-09 Max=9.83D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=9.89D-10 Max=8.51D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.18D-10 Max=3.16D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.52D-10 Max=1.17D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.42D-10 Max=6.63D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.51D-11 Max=3.95D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.19D-11 Max=2.90D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=3.14D-11 Max=2.12D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=1.39D-11 Max=7.32D-10 NDo= 1 Linear equations converged to 8.545D-11 8.545D-10 after 18 iterations. Error on total polarization charges = 0.02159 SCF Done: E(RMN15L) = -4018.69415738 a.u. after 4 cycles Convg = 0.8006D-10 61 Fock formations. S**2 = 0.0000 -V/T = 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54542 LenP2D= 113160. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000226929 0.000070207 0.000011318 2 16 -0.000273022 0.000102991 -0.000111925 3 16 -0.000259153 -0.000251715 -0.000226698 4 16 0.000076421 -0.000041052 0.000189467 5 7 -0.000052041 0.000002796 -0.000081891 6 7 0.000058491 -0.000081331 0.000324935 7 7 0.000043057 0.000064427 0.000025256 8 6 -0.000017018 0.000028510 0.000010194 9 6 0.000036234 -0.000000168 0.000097341 10 6 -0.000029430 -0.000062036 -0.000162371 11 6 0.000067147 0.000028472 -0.000068706 12 6 -0.000022657 0.000037456 0.000013016 13 6 0.000017127 -0.000053170 -0.000028626 14 6 0.000011982 -0.000084625 -0.000078371 15 6 0.000050941 -0.000027018 0.000004785 16 6 0.000019870 0.000030675 0.000009389 17 1 0.000001173 -0.000004320 -0.000005090 18 1 -0.000006360 0.000003297 -0.000008777 19 1 -0.000007714 -0.000022321 0.000006733 20 1 -0.000001497 0.000004764 0.000007548 21 1 -0.000021939 -0.000002632 -0.000009437 22 1 0.000020252 0.000002650 0.000037745 23 1 -0.000018705 0.000037647 0.000012566 24 1 -0.000004383 -0.000003540 0.000012319 25 1 -0.000008596 -0.000008594 0.000014589 26 1 -0.000007926 -0.000009805 0.000005325 27 1 0.000008412 -0.000005416 -0.000008896 28 1 0.000012798 0.000014618 -0.000038845 29 1 -0.000039839 -0.000029312 0.000016688 30 1 0.000006752 -0.000015937 -0.000051126 31 1 0.000018355 0.000000735 -0.000000831 32 1 0.000011585 0.000020090 0.000036691 33 1 0.000004943 0.000015126 0.000021651 34 1 -0.000007981 0.000016189 -0.000005168 35 1 -0.000012746 -0.000000990 -0.000022106 36 1 -0.000028369 0.000038004 0.000011388 37 1 -0.000000784 0.000002123 -0.000021076 38 16 0.000297960 0.000211110 0.000268098 39 28 -0.000170269 -0.000027905 -0.000207104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324935 RMS 0.000087066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000360641 RMS 0.000048906 Search for a local minimum. Step number 21 out of a maximum of 228 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 11 12 13 14 15 16 17 18 19 20 21 DE= -5.19D-06 DEPred=-3.32D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 1.4071D+00 4.5551D-02 Trust test= 1.57D+00 RLast= 1.52D-02 DXMaxT set to 8.37D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00279 0.00537 0.00647 0.00656 0.00705 Eigenvalues --- 0.00743 0.00840 0.01675 0.01781 0.02083 Eigenvalues --- 0.02109 0.02831 0.03089 0.03318 0.03548 Eigenvalues --- 0.03702 0.04260 0.04428 0.04763 0.04877 Eigenvalues --- 0.05038 0.05116 0.05375 0.05566 0.05657 Eigenvalues --- 0.05884 0.05972 0.06057 0.06175 0.06321 Eigenvalues --- 0.06580 0.06973 0.07350 0.07468 0.07493 Eigenvalues --- 0.07539 0.07567 0.07898 0.08138 0.08330 Eigenvalues --- 0.08935 0.09109 0.09214 0.09308 0.09400 Eigenvalues --- 0.09479 0.10107 0.11066 0.11487 0.13042 Eigenvalues --- 0.13345 0.13747 0.14549 0.15726 0.15747 Eigenvalues --- 0.15957 0.15976 0.15999 0.16007 0.16027 Eigenvalues --- 0.16079 0.16103 0.16144 0.16320 0.16989 Eigenvalues --- 0.17895 0.18069 0.18612 0.19924 0.21614 Eigenvalues --- 0.22800 0.24460 0.26828 0.27559 0.28646 Eigenvalues --- 0.29322 0.29611 0.30458 0.31253 0.32377 Eigenvalues --- 0.32477 0.32650 0.32673 0.32724 0.32814 Eigenvalues --- 0.32876 0.32945 0.33016 0.33123 0.33190 Eigenvalues --- 0.33246 0.33294 0.33344 0.33435 0.33461 Eigenvalues --- 0.33518 0.33564 0.33617 0.33717 0.33793 Eigenvalues --- 0.33861 0.34016 0.34221 0.34609 0.35244 Eigenvalues --- 0.35634 0.36328 0.36903 0.39099 0.80521 Eigenvalues --- 1.19697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.58001772D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39916 -0.19077 -0.17461 -0.21847 0.25948 RFO-DIIS coefs: -0.11818 0.07636 -0.01573 0.00090 -0.01815 Iteration 1 RMS(Cart)= 0.00093477 RMS(Int)= 0.00001117 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84829 0.00018 0.00048 0.00028 0.00076 3.84905 R2 4.16644 -0.00012 -0.00240 -0.00027 -0.00267 4.16376 R3 3.79130 -0.00020 0.00017 -0.00033 -0.00016 3.79114 R4 3.76137 0.00015 0.00062 0.00020 0.00083 3.76220 R5 4.18161 -0.00036 -0.00178 -0.00131 -0.00309 4.17852 R6 4.13280 0.00001 0.00175 -0.00121 0.00054 4.13334 R7 2.80627 0.00001 0.00003 0.00004 0.00007 2.80634 R8 2.81545 0.00010 0.00052 0.00000 0.00052 2.81597 R9 2.82674 0.00003 -0.00005 0.00007 0.00001 2.82675 R10 2.77773 -0.00003 0.00001 -0.00011 -0.00010 2.77763 R11 2.76125 -0.00005 -0.00021 -0.00008 -0.00029 2.76096 R12 2.76522 0.00006 -0.00014 -0.00006 -0.00021 2.76502 R13 4.53671 0.00015 0.00265 0.00113 0.00378 4.54049 R14 2.84455 -0.00007 -0.00055 0.00007 -0.00048 2.84407 R15 2.80137 0.00004 -0.00011 0.00010 -0.00001 2.80136 R16 2.81446 0.00002 -0.00021 0.00004 -0.00018 2.81429 R17 2.09247 0.00000 -0.00002 0.00001 -0.00000 2.09247 R18 2.08250 0.00001 -0.00005 0.00005 0.00000 2.08250 R19 2.07094 -0.00000 -0.00001 -0.00001 -0.00002 2.07092 R20 2.90777 0.00003 -0.00018 0.00011 -0.00007 2.90770 R21 2.08563 0.00000 -0.00002 -0.00000 -0.00002 2.08561 R22 2.09650 -0.00002 0.00000 -0.00005 -0.00004 2.09646 R23 2.08122 0.00001 0.00001 0.00000 0.00002 2.08124 R24 2.09170 0.00002 0.00001 0.00007 0.00008 2.09178 R25 2.10114 0.00001 0.00002 0.00001 0.00003 2.10118 R26 2.08379 0.00000 0.00000 -0.00000 -0.00000 2.08379 R27 2.08674 0.00001 -0.00008 0.00009 0.00001 2.08676 R28 2.89145 0.00006 0.00001 0.00012 0.00013 2.89158 R29 2.09069 -0.00000 0.00003 -0.00001 0.00003 2.09071 R30 2.10558 -0.00002 -0.00003 0.00000 -0.00003 2.10555 R31 2.07733 -0.00005 -0.00007 0.00001 -0.00007 2.07726 R32 2.08457 0.00003 0.00012 -0.00001 0.00012 2.08469 R33 2.07876 -0.00000 -0.00004 0.00003 -0.00001 2.07876 R34 2.07739 -0.00003 -0.00005 -0.00003 -0.00007 2.07732 R35 2.09086 -0.00001 0.00008 -0.00005 0.00003 2.09088 R36 2.87004 0.00004 -0.00010 0.00012 0.00002 2.87006 R37 2.08768 0.00001 0.00002 0.00002 0.00004 2.08771 R38 2.09673 0.00000 0.00006 -0.00002 0.00005 2.09678 R39 2.07497 -0.00002 0.00002 -0.00002 0.00000 2.07497 R40 2.08461 0.00001 -0.00000 0.00002 0.00002 2.08462 A1 1.97641 -0.00002 0.00049 0.00000 0.00054 1.97695 A2 1.85532 -0.00004 0.00047 -0.00029 0.00022 1.85554 A3 1.81492 -0.00005 0.00022 -0.00029 0.00002 1.81494 A4 1.90312 -0.00009 -0.00002 -0.00052 -0.00053 1.90260 A5 1.91043 0.00005 -0.00036 0.00021 -0.00014 1.91029 A6 1.88032 0.00003 -0.00006 0.00012 0.00005 1.88038 A7 1.93753 -0.00009 -0.00003 -0.00017 -0.00021 1.93732 A8 1.96475 0.00003 0.00023 0.00013 0.00036 1.96511 A9 2.01674 -0.00002 -0.00005 0.00022 0.00017 2.01691 A10 1.87196 -0.00006 -0.00042 -0.00049 -0.00092 1.87104 A11 1.95200 0.00001 0.00018 0.00023 0.00042 1.95242 A12 1.94114 -0.00004 0.00026 -0.00009 0.00017 1.94131 A13 1.69739 0.00008 -0.00028 -0.00010 -0.00038 1.69701 A14 1.89070 -0.00007 0.00047 -0.00046 0.00001 1.89071 A15 1.94790 0.00006 0.00023 -0.00011 0.00012 1.94802 A16 1.87326 0.00001 -0.00028 0.00015 -0.00013 1.87314 A17 1.91913 -0.00000 -0.00010 0.00004 -0.00005 1.91908 A18 1.89839 0.00001 -0.00011 0.00006 -0.00004 1.89835 A19 1.91921 -0.00002 -0.00007 -0.00004 -0.00012 1.91909 A20 1.90961 -0.00001 0.00001 -0.00005 -0.00004 1.90957 A21 1.91303 0.00002 0.00011 0.00006 0.00017 1.91321 A22 1.90429 0.00000 0.00015 -0.00007 0.00008 1.90437 A23 1.96039 0.00001 0.00034 0.00014 0.00048 1.96087 A24 1.85854 0.00003 -0.00019 0.00001 -0.00018 1.85836 A25 1.91950 -0.00004 -0.00019 -0.00011 -0.00030 1.91921 A26 1.91254 -0.00002 -0.00006 0.00002 -0.00004 1.91250 A27 1.92509 0.00002 0.00023 -0.00009 0.00014 1.92523 A28 1.88519 -0.00000 -0.00017 0.00004 -0.00014 1.88505 A29 1.92684 -0.00002 0.00038 0.00001 0.00038 1.92722 A30 1.92274 0.00004 -0.00001 0.00012 0.00011 1.92285 A31 1.93976 -0.00002 -0.00011 -0.00009 -0.00020 1.93956 A32 1.94063 0.00000 0.00023 0.00022 0.00045 1.94107 A33 1.88838 0.00000 -0.00048 -0.00017 -0.00065 1.88773 A34 1.84386 -0.00001 -0.00003 -0.00010 -0.00013 1.84373 A35 1.96006 0.00002 0.00013 0.00006 0.00019 1.96026 A36 1.90538 0.00002 -0.00007 0.00015 0.00008 1.90546 A37 1.90448 0.00000 -0.00005 0.00004 -0.00001 1.90447 A38 1.89519 -0.00002 0.00014 -0.00014 0.00000 1.89519 A39 1.90939 -0.00001 -0.00016 0.00001 -0.00015 1.90924 A40 1.88800 -0.00001 0.00000 -0.00012 -0.00012 1.88787 A41 1.95701 0.00004 0.00016 0.00014 0.00030 1.95731 A42 1.86143 -0.00000 0.00042 -0.00019 0.00023 1.86165 A43 1.96796 -0.00000 -0.00008 0.00005 -0.00003 1.96793 A44 1.90104 0.00003 -0.00031 0.00014 -0.00016 1.90088 A45 1.89505 -0.00007 -0.00015 -0.00021 -0.00036 1.89469 A46 1.87864 0.00001 -0.00005 0.00007 0.00002 1.87867 A47 1.96387 0.00008 0.00040 0.00011 0.00051 1.96438 A48 1.90705 -0.00000 0.00004 -0.00000 0.00004 1.90708 A49 1.90507 -0.00006 -0.00005 -0.00012 -0.00016 1.90490 A50 1.93849 -0.00008 0.00008 -0.00027 -0.00019 1.93830 A51 1.89699 0.00005 -0.00046 0.00028 -0.00018 1.89681 A52 1.84852 0.00001 -0.00005 -0.00000 -0.00005 1.84847 A53 1.91078 0.00000 0.00028 -0.00020 0.00008 1.91087 A54 1.91198 -0.00003 0.00015 -0.00021 -0.00005 1.91193 A55 1.91442 -0.00003 -0.00007 0.00003 -0.00005 1.91438 A56 1.90515 0.00002 -0.00033 0.00021 -0.00012 1.90503 A57 1.90276 0.00000 -0.00020 0.00008 -0.00012 1.90264 A58 1.91865 0.00004 0.00017 0.00009 0.00026 1.91891 A59 1.93036 -0.00001 0.00041 -0.00017 0.00024 1.93061 A60 1.85834 -0.00000 -0.00006 0.00003 -0.00002 1.85831 A61 1.92971 0.00001 0.00019 -0.00002 0.00017 1.92988 A62 1.92153 -0.00001 -0.00011 -0.00014 -0.00025 1.92128 A63 1.93056 0.00002 -0.00029 0.00029 -0.00001 1.93056 A64 1.89166 -0.00001 -0.00014 -0.00000 -0.00015 1.89151 A65 1.91628 0.00004 -0.00012 0.00006 -0.00006 1.91622 A66 1.91131 -0.00006 0.00001 -0.00017 -0.00016 1.91115 A67 1.92407 0.00001 0.00018 -0.00005 0.00013 1.92420 A68 1.94370 0.00002 0.00021 0.00004 0.00025 1.94395 A69 1.91391 -0.00002 -0.00040 0.00011 -0.00029 1.91362 A70 1.85382 0.00001 0.00013 0.00000 0.00013 1.85395 A71 1.76196 0.00012 0.00045 0.00047 0.00099 1.76294 A72 1.59403 0.00000 0.00031 -0.00010 0.00023 1.59425 A73 1.86329 -0.00004 0.00022 -0.00037 -0.00018 1.86311 A74 1.66646 -0.00008 -0.00007 -0.00037 -0.00044 1.66601 D1 1.20608 -0.00006 -0.00194 -0.00048 -0.00238 1.20370 D2 0.06128 0.00005 0.00146 0.00028 0.00172 0.06300 D3 1.73905 -0.00003 0.00148 -0.00015 0.00132 1.74037 D4 -1.22237 0.00003 0.00024 0.00058 0.00079 -1.22158 D5 1.30794 0.00007 -0.00142 0.00090 -0.00049 1.30745 D6 0.06326 -0.00004 0.00065 -0.00049 0.00017 0.06343 D7 -1.31407 -0.00003 -0.00007 -0.00056 -0.00068 -1.31475 D8 3.10203 0.00001 -0.00032 -0.00016 -0.00050 3.10153 D9 1.10747 -0.00003 -0.00085 0.00035 -0.00050 1.10697 D10 -3.08491 -0.00003 -0.00096 0.00035 -0.00061 -3.08552 D11 -1.00056 -0.00004 -0.00089 0.00028 -0.00061 -1.00117 D12 -1.00114 0.00003 -0.00057 0.00037 -0.00020 -1.00134 D13 1.08966 0.00003 -0.00067 0.00037 -0.00031 1.08935 D14 -3.10918 0.00002 -0.00060 0.00029 -0.00031 -3.10948 D15 3.05039 -0.00002 0.00042 0.00005 0.00046 3.05085 D16 0.95677 -0.00002 0.00041 -0.00006 0.00035 0.95712 D17 -1.08164 -0.00001 0.00082 -0.00006 0.00076 -1.08087 D18 -1.15930 -0.00001 0.00009 0.00022 0.00031 -1.15899 D19 3.03026 -0.00001 0.00009 0.00011 0.00020 3.03046 D20 0.99186 -0.00000 0.00050 0.00012 0.00061 0.99247 D21 -1.81071 0.00001 -0.00120 0.00024 -0.00096 -1.81167 D22 2.33325 -0.00001 -0.00139 0.00026 -0.00113 2.33212 D23 0.29969 0.00001 -0.00165 0.00038 -0.00127 0.29842 D24 2.38094 -0.00002 -0.00070 0.00001 -0.00070 2.38025 D25 0.24172 -0.00003 -0.00089 0.00002 -0.00087 0.24085 D26 -1.79184 -0.00001 -0.00115 0.00015 -0.00101 -1.79285 D27 -1.75597 0.00002 -0.00006 0.00037 0.00032 -1.75565 D28 2.37718 0.00000 -0.00060 0.00001 -0.00059 2.37659 D29 0.33959 -0.00000 -0.00048 0.00010 -0.00038 0.33921 D30 2.25501 0.00000 -0.00050 -0.00031 -0.00081 2.25420 D31 0.10497 -0.00002 -0.00104 -0.00067 -0.00171 0.10325 D32 -1.93262 -0.00002 -0.00093 -0.00058 -0.00150 -1.93412 D33 0.38473 -0.00005 0.00012 -0.00000 0.00012 0.38485 D34 -1.76531 -0.00007 -0.00042 -0.00036 -0.00079 -1.76610 D35 2.48029 -0.00008 -0.00031 -0.00027 -0.00058 2.47971 D36 -1.26183 -0.00003 0.00004 -0.00044 -0.00040 -1.26223 D37 0.84106 -0.00002 0.00026 -0.00048 -0.00021 0.84084 D38 2.90115 -0.00003 0.00020 -0.00052 -0.00032 2.90083 D39 1.04293 -0.00003 0.00035 0.00021 0.00056 1.04349 D40 -3.13737 -0.00002 0.00057 0.00017 0.00074 -3.13662 D41 -1.07727 -0.00003 0.00050 0.00013 0.00063 -1.07664 D42 2.92002 0.00005 0.00025 0.00017 0.00042 2.92044 D43 -1.26027 0.00006 0.00047 0.00013 0.00060 -1.25968 D44 0.79982 0.00005 0.00040 0.00009 0.00049 0.80031 D45 -1.08435 0.00009 0.00039 0.00044 0.00083 -1.08351 D46 3.11939 0.00003 0.00041 0.00030 0.00072 3.12010 D47 1.06108 0.00002 0.00025 0.00030 0.00056 1.06164 D48 2.92051 0.00006 -0.00007 -0.00019 -0.00026 2.92025 D49 0.84105 0.00000 -0.00005 -0.00032 -0.00037 0.84068 D50 -1.21725 -0.00001 -0.00021 -0.00032 -0.00053 -1.21778 D51 0.88956 0.00006 -0.00028 -0.00011 -0.00039 0.88917 D52 -1.18990 0.00001 -0.00026 -0.00024 -0.00051 -1.19040 D53 3.03499 -0.00000 -0.00042 -0.00024 -0.00066 3.03432 D54 3.11171 0.00006 0.00036 -0.00011 0.00024 3.11195 D55 -1.54739 0.00004 0.00069 -0.00038 0.00032 -1.54707 D56 -1.01620 0.00004 0.00052 -0.00034 0.00017 -1.01603 D57 0.60788 0.00001 0.00085 -0.00060 0.00026 0.60814 D58 1.02330 0.00007 0.00068 -0.00016 0.00051 1.02381 D59 2.64739 0.00005 0.00100 -0.00042 0.00059 2.64798 D60 -1.90283 -0.00008 -0.00010 -0.00010 -0.00020 -1.90303 D61 2.21859 -0.00003 -0.00051 0.00018 -0.00033 2.21826 D62 0.20459 -0.00000 -0.00045 0.00025 -0.00020 0.20439 D63 2.32172 -0.00008 -0.00019 0.00007 -0.00012 2.32160 D64 0.15995 -0.00003 -0.00060 0.00034 -0.00026 0.15970 D65 -1.85405 -0.00000 -0.00054 0.00041 -0.00012 -1.85417 D66 0.97959 -0.00003 -0.00043 0.00021 -0.00022 0.97937 D67 3.06819 -0.00002 -0.00057 0.00023 -0.00035 3.06784 D68 -1.10757 -0.00002 -0.00032 0.00022 -0.00009 -1.10766 D69 3.08526 0.00001 -0.00005 -0.00009 -0.00014 3.08512 D70 -1.10933 0.00001 -0.00019 -0.00008 -0.00027 -1.10960 D71 0.99810 0.00002 0.00006 -0.00008 -0.00002 0.99809 D72 -1.12351 -0.00004 0.00021 -0.00046 -0.00025 -1.12376 D73 3.07226 -0.00002 0.00014 -0.00022 -0.00008 3.07218 D74 1.02097 -0.00001 0.00025 -0.00022 0.00002 1.02099 D75 3.09060 0.00001 -0.00033 0.00007 -0.00026 3.09034 D76 1.00319 0.00003 -0.00039 0.00031 -0.00008 1.00310 D77 -1.04811 0.00003 -0.00029 0.00031 0.00002 -1.04809 D78 -0.87400 -0.00007 -0.00024 -0.00029 -0.00054 -0.87454 D79 1.26560 -0.00003 0.00017 0.00002 0.00018 1.26578 D80 -3.00019 -0.00003 -0.00003 -0.00008 -0.00011 -3.00030 D81 1.18796 -0.00003 -0.00030 -0.00019 -0.00049 1.18747 D82 -2.95562 0.00000 0.00011 0.00013 0.00023 -2.95539 D83 -0.93823 -0.00000 -0.00009 0.00003 -0.00006 -0.93829 D84 -3.02202 -0.00003 -0.00041 -0.00019 -0.00060 -3.02262 D85 -0.88242 0.00000 0.00000 0.00013 0.00013 -0.88229 D86 1.13497 -0.00000 -0.00020 0.00003 -0.00017 1.13480 D87 -0.94458 -0.00002 -0.00004 -0.00006 -0.00010 -0.94468 D88 1.19964 -0.00002 0.00036 -0.00019 0.00018 1.19982 D89 -3.05663 -0.00003 0.00008 -0.00017 -0.00010 -3.05672 D90 1.11144 0.00002 0.00038 -0.00012 0.00026 1.11170 D91 -3.02753 0.00001 0.00078 -0.00024 0.00054 -3.02699 D92 -1.00061 0.00001 0.00049 -0.00023 0.00026 -1.00035 D93 -3.13066 0.00001 0.00007 -0.00007 -0.00000 -3.13066 D94 -0.98644 0.00001 0.00047 -0.00019 0.00027 -0.98617 D95 1.04048 0.00000 0.00018 -0.00018 -0.00000 1.04048 D96 -0.87078 0.00004 -0.00005 0.00026 0.00022 -0.87056 D97 1.24914 0.00001 0.00002 0.00012 0.00014 1.24929 D98 -2.98730 0.00001 0.00006 0.00022 0.00027 -2.98702 D99 1.17817 0.00002 0.00007 0.00012 0.00018 1.17835 D100 -2.98509 -0.00001 0.00013 -0.00003 0.00011 -2.98498 D101 -0.93835 -0.00000 0.00017 0.00007 0.00024 -0.93811 D102 -3.01476 0.00002 -0.00037 0.00021 -0.00016 -3.01492 D103 -0.89484 -0.00001 -0.00030 0.00007 -0.00024 -0.89508 D104 1.15190 -0.00001 -0.00026 0.00016 -0.00010 1.15180 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.005791 0.001800 NO RMS Displacement 0.000935 0.001200 YES Predicted change in Energy=-1.767311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.065913 -1.793269 -0.313567 2 16 0 -2.959958 -1.335356 0.279373 3 16 0 -2.546548 1.693648 -0.844276 4 16 0 -1.254971 1.208571 0.591025 5 7 0 1.657295 1.525791 -0.464852 6 7 0 1.572772 -0.259997 1.775807 7 7 0 1.883895 -1.227138 -0.980730 8 6 0 1.075021 2.648978 -1.242531 9 6 0 2.027249 2.004395 0.896991 10 6 0 2.520041 0.863545 1.804283 11 6 0 0.697227 -0.285757 2.945158 12 6 0 2.158726 -1.573045 1.504753 13 6 0 2.818449 -1.636701 0.125587 14 6 0 1.529668 -2.435472 -1.763044 15 6 0 2.530169 -0.266283 -1.917197 16 6 0 2.860351 1.034134 -1.205463 17 1 0 1.833356 3.443165 -1.384929 18 1 0 0.752675 2.269853 -2.225787 19 1 0 0.207116 3.059435 -0.714112 20 1 0 1.116378 2.453419 1.329143 21 1 0 2.798849 2.798062 0.822893 22 1 0 3.523534 0.521897 1.505547 23 1 0 2.634088 1.263384 2.830151 24 1 0 1.234168 -0.596709 3.867823 25 1 0 0.277211 0.721146 3.105375 26 1 0 -0.139072 -0.981490 2.755532 27 1 0 1.328978 -2.304033 1.539436 28 1 0 2.908553 -1.876807 2.270880 29 1 0 3.720123 -1.008983 0.089744 30 1 0 3.161658 -2.669530 -0.054565 31 1 0 1.100804 -3.194335 -1.092022 32 1 0 0.788039 -2.172311 -2.530589 33 1 0 2.437528 -2.849103 -2.241509 34 1 0 1.802465 -0.081027 -2.727531 35 1 0 3.444052 -0.710744 -2.362626 36 1 0 3.695395 0.905759 -0.504117 37 1 0 3.189292 1.786739 -1.941867 38 16 0 -3.726513 -0.151630 -1.147497 39 28 0 0.304967 -0.069250 -0.256276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.036828 0.000000 3 S 3.825248 3.257048 0.000000 4 S 3.140872 3.078258 1.990869 0.000000 5 N 4.295918 5.482615 4.224267 3.113969 0.000000 6 N 3.698522 4.892990 5.258361 3.399490 2.866485 7 N 3.076845 5.006245 5.308336 4.272655 2.810000 8 C 5.017981 5.871300 3.766566 3.296295 1.485050 9 C 5.045330 6.033872 4.903895 3.391153 1.490149 10 C 4.939942 6.098435 5.777046 3.980171 2.516322 11 C 4.000068 4.645758 5.366557 3.403827 3.978895 12 C 3.708515 5.268678 6.191027 4.497290 3.705883 13 C 3.912242 5.788302 6.388665 4.990487 3.420271 14 C 3.041455 5.053560 5.874462 5.155086 4.170516 15 C 4.223165 6.009104 5.546669 4.774271 2.466322 16 C 4.919881 6.457183 5.458934 4.493737 1.495852 17 H 6.080610 6.969937 4.747280 4.293666 2.133977 18 H 4.844874 5.749522 3.622907 3.618203 2.114912 19 H 5.032870 5.507410 3.076521 2.695697 2.125373 20 H 5.049282 5.663333 4.326433 2.778086 2.090814 21 H 6.108048 7.109460 5.707228 4.360471 2.140119 22 H 5.452724 6.854820 6.613665 4.913449 2.893635 23 H 5.737255 6.674823 6.365966 4.487925 3.446742 24 H 4.919975 5.568956 6.460916 4.493580 4.843152 25 H 4.451453 4.763900 4.951678 2.984480 3.911344 26 H 3.307173 3.770144 5.090278 3.275163 4.459178 27 H 3.070831 4.573955 6.056669 4.462585 4.335035 28 H 4.741596 6.220827 7.225682 5.447606 4.541757 29 H 4.866611 6.690737 6.888234 5.469954 3.314802 30 H 4.325190 6.274210 7.228041 5.912957 4.475731 31 H 2.695114 4.671864 6.103845 5.269526 4.794018 32 H 2.914789 4.758557 5.376686 5.034752 4.324215 33 H 4.135921 6.146473 6.886934 6.174344 4.785914 34 H 4.121478 5.770224 5.060635 4.692951 2.778966 35 H 5.070531 6.955692 6.631273 5.872704 3.434550 36 H 5.476415 7.066129 6.300661 5.079091 2.130689 37 H 5.794358 7.245320 5.840653 5.147941 2.143987 38 S 3.235616 2.006184 2.211179 3.313778 5.680241 39 Ni 2.203369 3.542553 3.403629 2.187271 2.101536 6 7 8 9 10 6 N 0.000000 7 N 2.937798 0.000000 8 C 4.221404 3.968261 0.000000 9 C 2.471100 3.740213 2.428946 0.000000 10 C 1.469856 3.540048 3.815616 1.538688 0.000000 11 C 1.461035 4.207966 5.127585 3.347946 2.438266 12 C 1.463184 2.524443 5.152423 3.631079 2.481379 13 C 2.483998 1.505015 4.824762 3.805081 3.026268 14 C 4.154277 1.482418 5.131206 5.199595 4.958849 15 C 3.815092 1.489256 3.327368 3.650830 3.889219 16 C 3.495797 2.473322 2.407592 2.460849 3.033724 17 H 4.875609 4.688034 1.107286 2.704591 4.158972 18 H 4.804732 3.880563 1.102014 3.383304 4.619821 19 H 4.368449 4.610573 1.095883 2.649839 4.063726 20 H 2.787549 4.412607 2.579429 1.103659 2.173414 21 H 3.429728 4.504713 2.694399 1.109399 2.187056 22 H 2.118931 3.453855 4.251073 2.192489 1.101346 23 H 2.135116 4.613925 4.575729 2.157419 1.106925 24 H 2.145824 4.932348 6.056032 4.027476 2.836197 25 H 2.099732 4.803489 4.822585 3.096179 2.596807 26 H 2.100196 4.255866 5.535235 4.130693 3.373413 27 H 2.072050 2.796226 5.686489 4.411675 3.394456 28 H 2.154875 3.470586 6.015699 4.210463 2.806811 29 H 2.831060 2.136642 4.706612 3.549354 2.808238 30 H 3.417699 2.137979 5.835396 4.902848 4.043465 31 H 4.130076 2.120254 5.845307 5.642806 5.183551 32 H 4.776798 2.120452 4.998628 5.543358 5.568427 33 H 4.856964 2.127638 5.751807 5.794390 5.491721 34 H 4.512742 2.090817 3.191759 4.187681 4.684493 35 H 4.564153 2.147182 4.260828 4.472629 4.549210 36 H 3.326044 2.838651 3.232713 2.439840 2.590743 37 H 4.541295 3.422177 2.388027 3.075197 3.915843 38 S 6.053088 5.714998 5.559421 6.475658 6.983053 39 Ni 2.402723 2.087715 2.992397 2.931942 3.165844 11 12 13 14 15 11 C 0.000000 12 C 2.422366 0.000000 13 C 3.778176 1.530159 0.000000 14 C 5.242270 3.437731 2.421966 0.000000 15 C 5.196398 3.681758 2.476715 2.393773 0.000000 16 C 4.863010 3.825562 2.984427 3.757629 1.518772 17 H 5.826259 5.798145 5.390464 5.898608 3.811674 18 H 5.768265 5.537307 5.005751 4.791444 3.112346 19 H 4.982045 5.494726 5.438552 5.748339 4.231357 20 H 3.207846 4.162900 4.590716 5.799455 4.464785 21 H 4.293106 4.470041 4.489292 5.973925 4.119526 22 H 3.273040 2.500297 2.657250 4.837894 3.650093 23 H 2.482840 3.166698 3.969779 5.999893 4.988787 24 H 1.111894 2.718849 4.194742 5.930855 5.937614 25 H 1.102695 3.371261 4.571265 5.935856 5.592590 26 H 1.104263 2.682211 4.011588 5.031530 5.428698 27 H 2.539410 1.106358 2.159358 3.311182 4.188509 28 H 2.806431 1.114210 2.160568 4.299532 4.502994 29 H 4.220704 2.181371 1.099241 3.204027 2.448552 30 H 4.555670 2.153979 1.103170 2.374252 3.105443 31 H 4.992146 3.238984 2.618988 1.100030 3.361173 32 H 5.792335 4.303707 3.385959 1.099270 2.654093 33 H 6.041598 3.967434 2.686664 1.106449 2.604750 34 H 5.782981 4.501696 3.404795 2.558919 1.104769 35 H 5.991514 4.165603 2.727633 2.645572 1.109566 36 H 4.722946 3.541381 2.762184 4.176014 2.174449 37 H 5.864183 4.922337 4.016445 4.540197 2.156374 38 S 6.028042 6.609908 6.831010 5.763876 6.304891 39 Ni 3.232634 2.966318 2.986689 3.060923 2.783703 16 17 18 19 20 16 C 0.000000 17 H 2.624949 0.000000 18 H 2.647708 1.803212 0.000000 19 H 3.373859 1.800527 1.790596 0.000000 20 H 3.388220 2.976548 3.578197 2.317089 0.000000 21 H 2.688765 2.494557 3.709485 3.024530 1.790468 22 H 2.837565 4.443575 4.965467 4.729124 3.091326 23 H 4.048448 4.812433 5.487731 4.655941 2.443901 24 H 5.571566 6.653646 6.751377 5.951164 3.970145 25 H 5.035265 5.476660 5.571880 4.478950 2.619155 26 H 5.361786 6.372712 6.014980 5.337354 3.925473 27 H 4.585077 6.468122 5.952266 5.924850 4.766841 28 H 4.534409 6.543936 6.485570 6.369806 4.780128 29 H 2.567312 5.055311 4.991813 5.435018 4.505976 30 H 3.890048 6.395256 5.908884 6.479611 5.687040 31 H 4.581355 6.684222 5.591419 6.328596 6.144868 32 H 4.041253 5.825701 4.452749 5.568503 6.033466 33 H 4.041250 6.378981 5.389127 6.497576 6.527766 34 H 2.163192 3.771401 2.623060 4.057276 4.832260 35 H 2.173553 4.561271 4.018233 5.235418 5.390654 36 H 1.098028 3.268249 3.672125 4.104937 3.522417 37 H 1.103136 2.211898 2.500222 3.467061 3.929496 38 S 6.692993 6.625033 5.204749 5.096292 6.031054 39 Ni 2.940815 3.993355 3.090439 3.163520 3.088009 21 22 23 24 25 21 H 0.000000 22 H 2.484374 0.000000 23 H 2.532087 1.759401 0.000000 24 H 4.821234 3.474596 2.548820 0.000000 25 H 3.985218 3.624605 2.434058 1.798287 0.000000 26 H 5.162508 4.151784 3.568675 1.808600 1.787358 27 H 5.357736 3.578143 4.011948 2.888829 3.565121 28 H 4.895213 2.591856 3.201393 2.644323 3.790740 29 H 3.984952 2.094454 3.721955 4.541346 4.892956 30 H 5.549426 3.570730 4.905887 4.837037 5.459115 31 H 6.516063 5.140755 6.132345 5.600492 5.798917 32 H 6.324066 5.570645 6.629437 6.604638 6.355874 33 H 6.435184 5.155917 6.532451 6.621578 6.782538 34 H 4.678403 4.609181 5.778137 6.639849 6.082161 35 H 4.782838 4.060602 5.614103 6.611739 6.479061 36 H 2.479025 2.053201 3.517330 5.237261 4.974585 37 H 2.969701 3.687304 4.832630 6.576917 5.923712 38 S 7.427211 7.749546 7.634212 7.068231 5.905799 39 Ni 3.950384 3.716537 4.089835 4.260261 3.453433 26 27 28 29 30 26 H 0.000000 27 H 2.320168 0.000000 28 H 3.213176 1.792370 0.000000 29 H 4.690476 3.081613 2.483771 0.000000 30 H 4.651982 2.456246 2.469851 1.757876 0.000000 31 H 4.608432 2.787341 4.038929 3.610147 2.366189 32 H 5.497333 4.107928 5.257187 4.100805 3.465832 33 H 5.924295 3.977629 4.639922 3.235094 2.310700 34 H 5.885948 4.834559 5.425162 3.532075 3.961377 35 H 6.253609 4.715740 4.807894 2.485816 3.040352 36 H 5.374956 4.480938 4.007793 2.004873 3.642755 37 H 6.388009 5.684598 5.589958 3.496467 4.839525 38 S 5.365822 6.116407 7.660656 7.597250 7.414931 39 Ni 3.178104 3.044247 4.053695 3.558949 3.868181 31 32 33 34 35 31 H 0.000000 32 H 1.792158 0.000000 33 H 1.796478 1.806220 0.000000 34 H 3.586071 2.332663 2.881280 0.000000 35 H 3.643277 3.036247 2.366504 1.795692 0.000000 36 H 4.887566 4.694020 4.324321 3.082289 2.475946 37 H 5.467642 4.667621 4.705950 2.455424 2.545459 38 S 5.706498 5.135880 6.816789 5.750746 7.294254 39 Ni 3.331363 3.135079 4.026977 2.889591 3.834329 36 37 38 39 36 H 0.000000 37 H 1.760509 0.000000 38 S 7.524409 7.226109 0.000000 39 Ni 3.536534 3.821680 4.129636 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.142015 -1.762382 -0.143231 2 16 0 -2.948991 -1.325828 0.689194 3 16 0 -2.665143 1.738780 -0.376625 4 16 0 -1.210934 1.207988 0.875212 5 7 0 1.553185 1.562232 -0.514378 6 7 0 1.734794 -0.296202 1.660474 7 7 0 1.707165 -1.172086 -1.143580 8 6 0 0.884600 2.709826 -1.178755 9 6 0 2.086650 1.996207 0.807599 10 6 0 2.682035 0.826628 1.610818 11 6 0 1.007061 -0.361088 2.925709 12 6 0 2.279574 -1.599135 1.277739 13 6 0 2.767412 -1.616919 -0.172462 14 6 0 1.257152 -2.354404 -1.916351 15 6 0 2.238388 -0.180451 -2.119463 16 6 0 2.656280 1.096195 -1.410795 17 1 0 1.622603 3.508921 -1.385839 18 1 0 0.444501 2.362893 -2.127640 19 1 0 0.088272 3.101963 -0.536066 20 1 0 1.236145 2.430012 1.361241 21 1 0 2.846081 2.792552 0.666655 22 1 0 3.640954 0.495843 1.181842 23 1 0 2.920585 1.192684 2.627863 24 1 0 1.650707 -0.701683 3.765961 25 1 0 0.612639 0.639647 3.168396 26 1 0 0.151809 -1.050952 2.816040 27 1 0 1.457850 -2.331592 1.388665 28 1 0 3.115628 -1.927222 1.937161 29 1 0 3.660073 -0.987576 -0.296617 30 1 0 3.083098 -2.642980 -0.426479 31 1 0 0.910258 -3.135253 -1.223526 32 1 0 0.428939 -2.066843 -2.579499 33 1 0 2.099175 -2.751317 -2.514419 34 1 0 1.418579 0.030663 -2.829293 35 1 0 3.090291 -0.609257 -2.686492 36 1 0 3.569632 0.945601 -0.820223 37 1 0 2.896057 1.872848 -2.156600 38 16 0 -3.878847 -0.096583 -0.594977 39 28 0 0.231074 -0.039976 -0.195934 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4067630 0.2206801 0.2011992 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3070.0358608494 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54540 LenP2D= 113156. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 4.93D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000082 -0.000103 -0.000245 Ang= -0.03 deg. Inv3: Mode=1 IEnd= 21083403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1425 608. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 931 836. LinEq1: Iter= 0 NonCon= 1 RMS=7.76D-06 Max=5.49D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.16D-05 Max=1.47D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.51D-05 Max=2.33D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.90D-06 Max=7.11D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.60D-06 Max=3.71D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.01D-06 Max=2.55D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.08D-06 Max=1.90D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.26D-06 Max=7.40D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.70D-07 Max=6.59D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.83D-07 Max=4.20D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.54D-07 Max=1.53D-05 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.37D-07 Max=7.11D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=7.28D-08 Max=4.92D-06 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.90D-08 Max=1.93D-06 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.75D-08 Max=9.26D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.15D-08 Max=5.95D-07 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.67D-09 Max=3.71D-07 NDo= 1 LinEq1: Iter= 17 NonCon= 0 RMS=4.07D-09 Max=2.29D-07 NDo= 1 Linear equations converged to 3.478D-08 3.478D-07 after 17 iterations. Minimum is close to point 2 DX= 5.60D-06 DF= 0.00D+00 DXR= 5.60D-06 DFR= 0.00D+00 which will be used. Error on total polarization charges = 0.02159 SCF Done: E(RMN15L) = -4018.69416028 a.u. after 2 cycles Convg = 0.1072D-05 20 Fock formations. S**2 = 0.0000 -V/T = 2.0030 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54540 LenP2D= 113156. LDataN: DoStor=T MaxTD1= 9 Len= 602 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000046092 -0.000066584 -0.000013578 2 16 -0.000148106 0.000089522 -0.000058940 3 16 -0.000124748 -0.000167122 -0.000105110 4 16 0.000050222 -0.000060056 0.000112852 5 7 0.000003182 0.000012320 0.000045338 6 7 0.000046429 -0.000026794 0.000151514 7 7 -0.000067236 0.000079172 -0.000019856 8 6 -0.000001245 -0.000008362 0.000022761 9 6 -0.000021284 0.000003665 -0.000046442 10 6 -0.000037473 -0.000045981 -0.000073735 11 6 0.000031001 0.000006746 -0.000044938 12 6 -0.000025067 0.000012286 -0.000018665 13 6 0.000089693 -0.000100744 0.000045562 14 6 0.000002524 -0.000103755 -0.000055240 15 6 0.000069059 0.000014951 -0.000047629 16 6 0.000003909 0.000007454 0.000008292 17 1 -0.000004483 -0.000003841 -0.000001924 18 1 -0.000013355 0.000000702 -0.000005946 19 1 -0.000002336 -0.000000954 0.000000196 20 1 0.000002835 -0.000001343 0.000015314 21 1 0.000005265 -0.000008290 0.000002041 22 1 0.000015250 0.000009653 0.000005476 23 1 -0.000001836 0.000016962 0.000006490 24 1 0.000002308 0.000002024 0.000010116 25 1 -0.000002563 -0.000000463 0.000013670 26 1 -0.000009285 -0.000009379 0.000002668 27 1 -0.000003790 0.000014306 0.000007040 28 1 0.000016479 -0.000005242 -0.000019951 29 1 -0.000012225 0.000001802 0.000007679 30 1 0.000011266 0.000017838 -0.000025960 31 1 0.000007578 0.000007996 0.000017238 32 1 0.000011668 0.000018520 0.000003823 33 1 -0.000010031 0.000022837 0.000010659 34 1 -0.000006118 0.000011371 -0.000001176 35 1 -0.000019424 -0.000007449 -0.000002938 36 1 -0.000007618 0.000014068 0.000002445 37 1 -0.000001307 0.000010268 0.000002712 38 16 0.000174963 0.000080039 0.000146252 39 28 -0.000070191 0.000161862 -0.000098110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174963 RMS 0.000052010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193500 RMS 0.000029283 Search for a local minimum. Step number 22 out of a maximum of 228 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 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.90D-06 DEPred=-1.77D-06 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 8.71D-03 DXNew= 1.4071D+00 2.6138D-02 Trust test= 1.64D+00 RLast= 8.71D-03 DXMaxT set to 8.37D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00287 0.00530 0.00649 0.00655 0.00705 Eigenvalues --- 0.00746 0.00843 0.01684 0.01792 0.02061 Eigenvalues --- 0.02141 0.02831 0.02908 0.03220 0.03582 Eigenvalues --- 0.03704 0.04173 0.04401 0.04678 0.04866 Eigenvalues --- 0.05057 0.05108 0.05369 0.05563 0.05657 Eigenvalues --- 0.05765 0.05980 0.06056 0.06177 0.06219 Eigenvalues --- 0.06591 0.07065 0.07330 0.07467 0.07494 Eigenvalues --- 0.07527 0.07541 0.07992 0.08171 0.08402 Eigenvalues --- 0.08950 0.09117 0.09219 0.09266 0.09406 Eigenvalues --- 0.09529 0.10172 0.11080 0.11546 0.13028 Eigenvalues --- 0.13313 0.13842 0.14537 0.15723 0.15752 Eigenvalues --- 0.15935 0.15967 0.16000 0.16008 0.16029 Eigenvalues --- 0.16064 0.16111 0.16151 0.16432 0.16830 Eigenvalues --- 0.17885 0.18050 0.18658 0.19275 0.21596 Eigenvalues --- 0.22829 0.23639 0.26169 0.27535 0.28627 Eigenvalues --- 0.29458 0.29680 0.30461 0.31161 0.32393 Eigenvalues --- 0.32525 0.32671 0.32697 0.32805 0.32834 Eigenvalues --- 0.32878 0.32946 0.33017 0.33126 0.33196 Eigenvalues --- 0.33246 0.33299 0.33359 0.33464 0.33483 Eigenvalues --- 0.33531 0.33564 0.33723 0.33754 0.33848 Eigenvalues --- 0.33887 0.34172 0.34409 0.34756 0.35374 Eigenvalues --- 0.35640 0.36382 0.37205 0.40090 0.73794 Eigenvalues --- 1.19295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.09083485D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83272 -1.02276 0.13612 -0.01352 0.18069 RFO-DIIS coefs: -0.12067 0.00986 -0.02636 0.01972 0.00422 Iteration 1 RMS(Cart)= 0.00041253 RMS(Int)= 0.00000910 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84905 0.00008 0.00044 0.00018 0.00062 3.84967 R2 4.16376 0.00005 -0.00104 0.00058 -0.00046 4.16331 R3 3.79114 -0.00014 -0.00031 -0.00034 -0.00064 3.79050 R4 3.76220 0.00006 0.00039 0.00018 0.00056 3.76276 R5 4.17852 -0.00019 -0.00164 -0.00038 -0.00201 4.17651 R6 4.13334 -0.00004 -0.00050 0.00040 -0.00010 4.13324 R7 2.80634 -0.00001 0.00002 -0.00006 -0.00004 2.80630 R8 2.81597 -0.00002 0.00016 -0.00020 -0.00004 2.81593 R9 2.82675 0.00003 0.00001 0.00005 0.00006 2.82681 R10 2.77763 -0.00003 -0.00008 -0.00006 -0.00014 2.77749 R11 2.76096 -0.00002 -0.00017 -0.00004 -0.00021 2.76075 R12 2.76502 0.00003 -0.00012 0.00005 -0.00006 2.76495 R13 4.54049 0.00008 0.00202 0.00070 0.00272 4.54321 R14 2.84407 0.00005 -0.00011 0.00025 0.00014 2.84421 R15 2.80136 0.00005 0.00009 0.00009 0.00018 2.80155 R16 2.81429 0.00003 -0.00002 0.00003 0.00001 2.81430 R17 2.09247 -0.00000 0.00001 -0.00002 -0.00001 2.09246 R18 2.08250 0.00001 0.00003 0.00000 0.00003 2.08253 R19 2.07092 -0.00000 -0.00002 0.00001 -0.00001 2.07091 R20 2.90770 -0.00000 0.00001 -0.00005 -0.00004 2.90766 R21 2.08561 0.00000 -0.00001 0.00000 -0.00001 2.08561 R22 2.09646 -0.00000 -0.00003 0.00002 -0.00001 2.09645 R23 2.08124 0.00001 0.00001 0.00000 0.00002 2.08126 R24 2.09178 0.00001 0.00007 0.00000 0.00007 2.09185 R25 2.10118 0.00001 0.00002 0.00002 0.00003 2.10121 R26 2.08379 0.00001 -0.00000 0.00003 0.00002 2.08381 R27 2.08676 0.00001 0.00005 -0.00001 0.00004 2.08680 R28 2.89158 0.00002 0.00008 0.00002 0.00010 2.89168 R29 2.09071 -0.00000 0.00001 -0.00002 -0.00001 2.09070 R30 2.10555 -0.00000 -0.00002 0.00003 0.00001 2.10556 R31 2.07726 -0.00001 -0.00003 0.00000 -0.00003 2.07724 R32 2.08469 -0.00001 0.00003 -0.00004 -0.00001 2.08468 R33 2.07876 0.00001 0.00001 -0.00000 0.00001 2.07877 R34 2.07732 -0.00001 -0.00004 0.00001 -0.00003 2.07729 R35 2.09088 -0.00002 -0.00002 -0.00004 -0.00006 2.09082 R36 2.87006 0.00003 0.00007 -0.00002 0.00005 2.87011 R37 2.08771 0.00000 0.00002 0.00000 0.00003 2.08774 R38 2.09678 -0.00001 0.00000 -0.00003 -0.00003 2.09675 R39 2.07497 -0.00000 -0.00002 0.00002 0.00001 2.07498 R40 2.08462 0.00000 0.00002 -0.00002 0.00001 2.08463 A1 1.97695 -0.00002 0.00028 -0.00017 0.00005 1.97701 A2 1.85554 -0.00007 -0.00007 -0.00009 -0.00019 1.85535 A3 1.81494 0.00001 -0.00009 0.00025 0.00010 1.81504 A4 1.90260 -0.00011 -0.00042 -0.00045 -0.00089 1.90171 A5 1.91029 0.00001 0.00003 -0.00003 -0.00000 1.91028 A6 1.88038 0.00000 0.00001 0.00002 0.00003 1.88041 A7 1.93732 -0.00003 -0.00026 0.00001 -0.00025 1.93708 A8 1.96511 0.00003 0.00016 0.00002 0.00019 1.96530 A9 2.01691 -0.00002 0.00019 0.00008 0.00027 2.01718 A10 1.87104 -0.00001 -0.00059 -0.00002 -0.00060 1.87044 A11 1.95242 -0.00000 0.00026 0.00003 0.00029 1.95271 A12 1.94131 -0.00005 0.00000 -0.00005 -0.00005 1.94126 A13 1.69701 0.00006 -0.00013 -0.00010 -0.00023 1.69678 A14 1.89071 -0.00004 -0.00018 0.00001 -0.00017 1.89055 A15 1.94802 -0.00000 0.00005 -0.00017 -0.00012 1.94790 A16 1.87314 0.00003 0.00005 -0.00000 0.00005 1.87318 A17 1.91908 -0.00000 -0.00000 0.00000 -0.00000 1.91908 A18 1.89835 0.00000 -0.00000 -0.00001 -0.00001 1.89834 A19 1.91909 0.00000 -0.00007 0.00004 -0.00002 1.91907 A20 1.90957 -0.00000 -0.00004 0.00002 -0.00003 1.90955 A21 1.91321 0.00000 0.00011 -0.00003 0.00008 1.91328 A22 1.90437 -0.00001 0.00001 -0.00002 -0.00001 1.90436 A23 1.96087 -0.00001 0.00016 -0.00010 0.00005 1.96092 A24 1.85836 0.00003 -0.00007 0.00019 0.00012 1.85849 A25 1.91921 -0.00001 -0.00013 0.00004 -0.00008 1.91912 A26 1.91250 -0.00001 0.00001 -0.00005 -0.00004 1.91246 A27 1.92523 -0.00000 0.00004 -0.00012 -0.00008 1.92515 A28 1.88505 0.00000 -0.00002 0.00006 0.00004 1.88509 A29 1.92722 0.00002 0.00015 0.00012 0.00027 1.92749 A30 1.92285 0.00002 0.00011 0.00010 0.00021 1.92306 A31 1.93956 -0.00002 -0.00011 0.00004 -0.00007 1.93949 A32 1.94107 -0.00003 0.00031 -0.00018 0.00013 1.94121 A33 1.88773 0.00000 -0.00038 -0.00008 -0.00046 1.88727 A34 1.84373 0.00000 -0.00009 -0.00002 -0.00011 1.84363 A35 1.96026 0.00001 0.00012 0.00002 0.00014 1.96040 A36 1.90546 0.00001 0.00007 -0.00001 0.00006 1.90552 A37 1.90447 0.00001 0.00001 0.00005 0.00005 1.90452 A38 1.89519 -0.00001 -0.00006 -0.00006 -0.00012 1.89507 A39 1.90924 -0.00001 -0.00004 -0.00001 -0.00006 1.90918 A40 1.88787 -0.00001 -0.00010 0.00003 -0.00008 1.88779 A41 1.95731 0.00004 0.00014 0.00003 0.00017 1.95748 A42 1.86165 -0.00003 0.00003 -0.00008 -0.00005 1.86160 A43 1.96793 0.00001 0.00001 0.00007 0.00008 1.96801 A44 1.90088 0.00003 0.00003 0.00008 0.00011 1.90099 A45 1.89469 -0.00006 -0.00026 -0.00008 -0.00035 1.89434 A46 1.87867 0.00001 0.00006 -0.00002 0.00005 1.87871 A47 1.96438 0.00002 0.00017 0.00001 0.00019 1.96457 A48 1.90708 -0.00000 0.00005 -0.00010 -0.00005 1.90704 A49 1.90490 -0.00002 -0.00010 0.00009 -0.00001 1.90490 A50 1.93830 -0.00003 -0.00021 -0.00010 -0.00031 1.93799 A51 1.89681 0.00003 0.00008 0.00012 0.00021 1.89702 A52 1.84847 -0.00000 -0.00001 -0.00002 -0.00004 1.84843 A53 1.91087 -0.00002 -0.00006 -0.00007 -0.00013 1.91073 A54 1.91193 -0.00002 -0.00011 0.00004 -0.00007 1.91185 A55 1.91438 -0.00002 -0.00002 -0.00011 -0.00012 1.91425 A56 1.90503 0.00003 0.00005 0.00009 0.00015 1.90518 A57 1.90264 0.00002 -0.00001 0.00007 0.00006 1.90270 A58 1.91891 0.00001 0.00015 -0.00003 0.00012 1.91903 A59 1.93061 -0.00002 0.00005 -0.00022 -0.00016 1.93044 A60 1.85831 0.00000 -0.00002 0.00003 0.00001 1.85833 A61 1.92988 0.00000 0.00004 -0.00002 0.00003 1.92990 A62 1.92128 -0.00000 -0.00020 0.00011 -0.00009 1.92119 A63 1.93056 0.00002 0.00016 0.00005 0.00021 1.93077 A64 1.89151 -0.00000 -0.00006 0.00006 -0.00000 1.89151 A65 1.91622 0.00004 0.00001 -0.00001 -0.00000 1.91622 A66 1.91115 -0.00003 -0.00017 0.00003 -0.00013 1.91102 A67 1.92420 -0.00000 0.00000 0.00000 0.00000 1.92421 A68 1.94395 0.00001 0.00014 -0.00003 0.00012 1.94406 A69 1.91362 -0.00002 -0.00004 0.00001 -0.00002 1.91360 A70 1.85395 0.00000 0.00005 -0.00001 0.00004 1.85399 A71 1.76294 0.00004 0.00060 -0.00007 0.00048 1.76343 A72 1.59425 -0.00001 -0.00001 0.00004 0.00001 1.59426 A73 1.86311 -0.00005 -0.00034 -0.00016 -0.00047 1.86264 A74 1.66601 -0.00005 -0.00040 0.00007 -0.00032 1.66570 D1 1.20370 -0.00001 -0.00119 0.00007 -0.00115 1.20255 D2 0.06300 0.00004 0.00098 0.00020 0.00119 0.06419 D3 1.74037 -0.00002 0.00055 0.00028 0.00083 1.74120 D4 -1.22158 -0.00001 0.00040 -0.00020 0.00023 -1.22135 D5 1.30745 0.00006 0.00021 0.00003 0.00020 1.30765 D6 0.06343 -0.00001 0.00009 -0.00006 0.00002 0.06345 D7 -1.31475 -0.00002 -0.00073 0.00009 -0.00059 -1.31534 D8 3.10153 0.00003 -0.00036 0.00024 -0.00010 3.10143 D9 1.10697 -0.00001 -0.00003 0.00024 0.00021 1.10718 D10 -3.08552 -0.00001 -0.00009 0.00026 0.00017 -3.08535 D11 -1.00117 -0.00001 -0.00012 0.00026 0.00013 -1.00104 D12 -1.00134 0.00002 0.00025 0.00024 0.00049 -1.00085 D13 1.08935 0.00002 0.00020 0.00025 0.00045 1.08980 D14 -3.10948 0.00001 0.00016 0.00025 0.00041 -3.10907 D15 3.05085 0.00001 0.00017 -0.00001 0.00017 3.05102 D16 0.95712 0.00000 0.00011 -0.00001 0.00011 0.95723 D17 -1.08087 -0.00001 0.00024 -0.00021 0.00003 -1.08084 D18 -1.15899 0.00000 0.00005 0.00001 0.00005 -1.15894 D19 3.03046 -0.00000 -0.00001 0.00001 -0.00001 3.03046 D20 0.99247 -0.00002 0.00011 -0.00020 -0.00008 0.99239 D21 -1.81167 0.00002 -0.00034 0.00034 -0.00000 -1.81167 D22 2.33212 -0.00000 -0.00042 0.00036 -0.00006 2.33206 D23 0.29842 0.00002 -0.00038 0.00035 -0.00003 0.29840 D24 2.38025 0.00002 -0.00024 0.00036 0.00013 2.38038 D25 0.24085 -0.00000 -0.00031 0.00038 0.00007 0.24092 D26 -1.79285 0.00002 -0.00027 0.00037 0.00010 -1.79275 D27 -1.75565 -0.00001 0.00040 -0.00003 0.00036 -1.75529 D28 2.37659 0.00000 -0.00016 0.00004 -0.00013 2.37646 D29 0.33921 0.00000 -0.00005 -0.00003 -0.00008 0.33913 D30 2.25420 -0.00001 -0.00032 -0.00019 -0.00051 2.25370 D31 0.10325 0.00000 -0.00088 -0.00011 -0.00100 0.10226 D32 -1.93412 -0.00000 -0.00077 -0.00018 -0.00095 -1.93507 D33 0.38485 -0.00006 0.00010 -0.00010 0.00000 0.38485 D34 -1.76610 -0.00005 -0.00046 -0.00003 -0.00049 -1.76659 D35 2.47971 -0.00005 -0.00035 -0.00009 -0.00044 2.47927 D36 -1.26223 -0.00001 -0.00033 -0.00004 -0.00037 -1.26260 D37 0.84084 -0.00001 -0.00028 -0.00011 -0.00039 0.84045 D38 2.90083 -0.00001 -0.00036 -0.00006 -0.00042 2.90041 D39 1.04349 -0.00001 0.00033 0.00014 0.00046 1.04395 D40 -3.13662 -0.00002 0.00038 0.00006 0.00044 -3.13619 D41 -1.07664 -0.00002 0.00030 0.00011 0.00041 -1.07623 D42 2.92044 0.00003 0.00031 0.00001 0.00031 2.92075 D43 -1.25968 0.00002 0.00036 -0.00007 0.00029 -1.25939 D44 0.80031 0.00002 0.00028 -0.00002 0.00026 0.80057 D45 -1.08351 0.00005 0.00062 0.00012 0.00074 -1.08277 D46 3.12010 0.00001 0.00048 0.00007 0.00054 3.12064 D47 1.06164 0.00001 0.00038 0.00010 0.00047 1.06212 D48 2.92025 0.00003 -0.00005 -0.00002 -0.00007 2.92018 D49 0.84068 -0.00001 -0.00019 -0.00008 -0.00027 0.84041 D50 -1.21778 -0.00001 -0.00029 -0.00005 -0.00034 -1.21812 D51 0.88917 0.00006 -0.00008 0.00008 0.00000 0.88917 D52 -1.19040 0.00002 -0.00022 0.00002 -0.00020 -1.19060 D53 3.03432 0.00002 -0.00031 0.00005 -0.00026 3.03406 D54 3.11195 0.00000 0.00005 -0.00004 0.00002 3.11197 D55 -1.54707 -0.00003 -0.00012 0.00001 -0.00012 -1.54719 D56 -1.01603 0.00000 -0.00014 -0.00005 -0.00018 -1.01621 D57 0.60814 -0.00003 -0.00031 -0.00000 -0.00032 0.60782 D58 1.02381 0.00001 0.00008 -0.00008 0.00002 1.02383 D59 2.64798 -0.00002 -0.00008 -0.00003 -0.00013 2.64785 D60 -1.90303 -0.00003 -0.00007 0.00005 -0.00002 -1.90305 D61 2.21826 0.00000 0.00004 0.00024 0.00028 2.21854 D62 0.20439 0.00001 0.00009 0.00027 0.00036 0.20474 D63 2.32160 -0.00004 -0.00004 0.00014 0.00010 2.32170 D64 0.15970 -0.00001 0.00007 0.00034 0.00040 0.16010 D65 -1.85417 -0.00000 0.00011 0.00037 0.00048 -1.85370 D66 0.97937 0.00000 0.00003 -0.00005 -0.00002 0.97936 D67 3.06784 0.00001 -0.00001 0.00004 0.00004 3.06788 D68 -1.10766 0.00000 0.00010 -0.00003 0.00007 -1.10759 D69 3.08512 -0.00001 0.00002 -0.00025 -0.00023 3.08489 D70 -1.10960 0.00000 -0.00002 -0.00016 -0.00018 -1.10977 D71 0.99809 -0.00000 0.00008 -0.00023 -0.00015 0.99794 D72 -1.12376 -0.00002 -0.00036 -0.00007 -0.00044 -1.12420 D73 3.07218 -0.00001 -0.00015 -0.00010 -0.00024 3.07194 D74 1.02099 -0.00000 -0.00009 -0.00017 -0.00026 1.02073 D75 3.09034 0.00001 -0.00021 0.00002 -0.00019 3.09015 D76 1.00310 0.00002 0.00001 -0.00001 0.00000 1.00311 D77 -1.04809 0.00002 0.00007 -0.00008 -0.00001 -1.04810 D78 -0.87454 -0.00003 -0.00028 -0.00004 -0.00032 -0.87486 D79 1.26578 -0.00002 0.00017 0.00005 0.00022 1.26601 D80 -3.00030 -0.00003 0.00001 -0.00011 -0.00010 -3.00041 D81 1.18747 -0.00001 -0.00026 0.00010 -0.00016 1.18732 D82 -2.95539 0.00001 0.00019 0.00020 0.00038 -2.95500 D83 -0.93829 -0.00000 0.00002 0.00003 0.00006 -0.93823 D84 -3.02262 -0.00001 -0.00025 0.00007 -0.00018 -3.02280 D85 -0.88229 0.00001 0.00020 0.00016 0.00036 -0.88194 D86 1.13480 -0.00001 0.00003 -0.00000 0.00003 1.13483 D87 -0.94468 0.00001 -0.00014 0.00002 -0.00012 -0.94480 D88 1.19982 -0.00001 -0.00010 -0.00017 -0.00028 1.19954 D89 -3.05672 -0.00001 -0.00019 -0.00018 -0.00037 -3.05710 D90 1.11170 0.00001 0.00001 -0.00002 -0.00001 1.11169 D91 -3.02699 -0.00000 0.00004 -0.00021 -0.00017 -3.02716 D92 -1.00035 -0.00000 -0.00004 -0.00022 -0.00026 -1.00061 D93 -3.13066 0.00001 -0.00005 -0.00004 -0.00009 -3.13075 D94 -0.98617 -0.00000 -0.00001 -0.00023 -0.00024 -0.98641 D95 1.04048 -0.00000 -0.00010 -0.00024 -0.00034 1.04014 D96 -0.87056 0.00002 0.00030 -0.00000 0.00030 -0.87026 D97 1.24929 0.00001 0.00019 0.00001 0.00021 1.24949 D98 -2.98702 0.00001 0.00031 -0.00001 0.00031 -2.98672 D99 1.17835 0.00001 0.00019 -0.00004 0.00016 1.17851 D100 -2.98498 -0.00000 0.00008 -0.00002 0.00006 -2.98492 D101 -0.93811 -0.00000 0.00020 -0.00004 0.00017 -0.93794 D102 -3.01492 0.00001 0.00010 0.00014 0.00023 -3.01469 D103 -0.89508 0.00001 -0.00001 0.00015 0.00014 -0.89494 D104 1.15180 0.00000 0.00011 0.00013 0.00024 1.15204 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001576 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-4.984399D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0368 -DE/DX = 0.0001 ! ! R2 R(1,39) 2.2034 -DE/DX = 0.0001 ! ! R3 R(2,38) 2.0062 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.9909 -DE/DX = 0.0001 ! ! R5 R(3,38) 2.2112 -DE/DX = -0.0002 ! ! R6 R(4,39) 2.1873 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4851 -DE/DX = 0.0 ! ! R8 R(5,9) 1.4901 -DE/DX = 0.0 ! ! R9 R(5,16) 1.4959 -DE/DX = 0.0 ! ! R10 R(6,10) 1.4699 -DE/DX = 0.0 ! ! R11 R(6,11) 1.461 -DE/DX = 0.0 ! ! R12 R(6,12) 1.4632 -DE/DX = 0.0 ! ! R13 R(6,39) 2.4027 -DE/DX = 0.0001 ! ! R14 R(7,13) 1.505 -DE/DX = 0.0 ! ! R15 R(7,14) 1.4824 -DE/DX = 0.0001 ! ! R16 R(7,15) 1.4893 -DE/DX = 0.0 ! ! R17 R(8,17) 1.1073 -DE/DX = 0.0 ! ! R18 R(8,18) 1.102 -DE/DX = 0.0 ! ! R19 R(8,19) 1.0959 -DE/DX = 0.0 ! ! R20 R(9,10) 1.5387 -DE/DX = 0.0 ! ! R21 R(9,20) 1.1037 -DE/DX = 0.0 ! ! R22 R(9,21) 1.1094 -DE/DX = 0.0 ! ! R23 R(10,22) 1.1013 -DE/DX = 0.0 ! ! R24 R(10,23) 1.1069 -DE/DX = 0.0 ! ! R25 R(11,24) 1.1119 -DE/DX = 0.0 ! ! R26 R(11,25) 1.1027 -DE/DX = 0.0 ! ! R27 R(11,26) 1.1043 -DE/DX = 0.0 ! ! R28 R(12,13) 1.5302 -DE/DX = 0.0 ! ! R29 R(12,27) 1.1064 -DE/DX = 0.0 ! ! R30 R(12,28) 1.1142 -DE/DX = 0.0 ! ! R31 R(13,29) 1.0992 -DE/DX = 0.0 ! ! R32 R(13,30) 1.1032 -DE/DX = 0.0 ! ! R33 R(14,31) 1.1 -DE/DX = 0.0 ! ! R34 R(14,32) 1.0993 -DE/DX = 0.0 ! ! R35 R(14,33) 1.1064 -DE/DX = 0.0 ! ! R36 R(15,16) 1.5188 -DE/DX = 0.0 ! ! R37 R(15,34) 1.1048 -DE/DX = 0.0 ! ! R38 R(15,35) 1.1096 -DE/DX = 0.0 ! ! R39 R(16,36) 1.098 -DE/DX = 0.0 ! ! R40 R(16,37) 1.1031 -DE/DX = 0.0 ! ! A1 A(2,1,39) 113.2712 -DE/DX = 0.0 ! ! A2 A(1,2,38) 106.3147 -DE/DX = -0.0001 ! ! A3 A(4,3,38) 103.9885 -DE/DX = 0.0 ! ! A4 A(3,4,39) 109.0108 -DE/DX = -0.0001 ! ! A5 A(8,5,9) 109.4515 -DE/DX = 0.0 ! ! A6 A(8,5,16) 107.7377 -DE/DX = 0.0 ! ! A7 A(9,5,16) 111.0003 -DE/DX = 0.0 ! ! A8 A(10,6,11) 112.5925 -DE/DX = 0.0 ! ! A9 A(10,6,12) 115.5603 -DE/DX = 0.0 ! ! A10 A(10,6,39) 107.2028 -DE/DX = 0.0 ! ! A11 A(11,6,12) 111.8654 -DE/DX = 0.0 ! ! A12 A(11,6,39) 111.2287 -DE/DX = 0.0 ! ! A13 A(12,6,39) 97.2313 -DE/DX = 0.0001 ! ! A14 A(13,7,14) 108.3299 -DE/DX = 0.0 ! ! A15 A(13,7,15) 111.6133 -DE/DX = 0.0 ! ! A16 A(14,7,15) 107.3228 -DE/DX = 0.0 ! ! A17 A(5,8,17) 109.9552 -DE/DX = 0.0 ! ! A18 A(5,8,18) 108.7674 -DE/DX = 0.0 ! ! A19 A(5,8,19) 109.9559 -DE/DX = 0.0 ! ! A20 A(17,8,18) 109.4105 -DE/DX = 0.0 ! ! A21 A(17,8,19) 109.6187 -DE/DX = 0.0 ! ! A22 A(18,8,19) 109.1123 -DE/DX = 0.0 ! ! A23 A(5,9,10) 112.3497 -DE/DX = 0.0 ! ! A24 A(5,9,20) 106.4764 -DE/DX = 0.0 ! ! A25 A(5,9,21) 109.9624 -DE/DX = 0.0 ! ! A26 A(10,9,20) 109.5782 -DE/DX = 0.0 ! ! A27 A(10,9,21) 110.3078 -DE/DX = 0.0 ! ! A28 A(20,9,21) 108.0056 -DE/DX = 0.0 ! ! A29 A(6,10,9) 110.4217 -DE/DX = 0.0 ! ! A30 A(6,10,22) 110.1713 -DE/DX = 0.0 ! ! A31 A(6,10,23) 111.1286 -DE/DX = 0.0 ! ! A32 A(9,10,22) 111.2154 -DE/DX = 0.0 ! ! A33 A(9,10,23) 108.1587 -DE/DX = 0.0 ! ! A34 A(22,10,23) 105.6381 -DE/DX = 0.0 ! ! A35 A(6,11,24) 112.3145 -DE/DX = 0.0 ! ! A36 A(6,11,25) 109.1747 -DE/DX = 0.0 ! ! A37 A(6,11,26) 109.1179 -DE/DX = 0.0 ! ! A38 A(24,11,25) 108.5865 -DE/DX = 0.0 ! ! A39 A(24,11,26) 109.3915 -DE/DX = 0.0 ! ! A40 A(25,11,26) 108.1672 -DE/DX = 0.0 ! ! A41 A(6,12,13) 112.1455 -DE/DX = 0.0 ! ! A42 A(6,12,27) 106.6648 -DE/DX = 0.0 ! ! A43 A(6,12,28) 112.754 -DE/DX = 0.0 ! ! A44 A(13,12,27) 108.9124 -DE/DX = 0.0 ! ! A45 A(13,12,28) 108.5575 -DE/DX = -0.0001 ! ! A46 A(27,12,28) 107.6397 -DE/DX = 0.0 ! ! A47 A(7,13,12) 112.5509 -DE/DX = 0.0 ! ! A48 A(7,13,29) 109.2679 -DE/DX = 0.0 ! ! A49 A(7,13,30) 109.1429 -DE/DX = 0.0 ! ! A50 A(12,13,29) 111.0566 -DE/DX = 0.0 ! ! A51 A(12,13,30) 108.6794 -DE/DX = 0.0 ! ! A52 A(29,13,30) 105.9093 -DE/DX = 0.0 ! ! A53 A(7,14,31) 109.4845 -DE/DX = 0.0 ! ! A54 A(7,14,32) 109.5453 -DE/DX = 0.0 ! ! A55 A(7,14,33) 109.6857 -DE/DX = 0.0 ! ! A56 A(31,14,32) 109.1503 -DE/DX = 0.0 ! ! A57 A(31,14,33) 109.013 -DE/DX = 0.0 ! ! A58 A(32,14,33) 109.9454 -DE/DX = 0.0 ! ! A59 A(7,15,16) 110.6156 -DE/DX = 0.0 ! ! A60 A(7,15,34) 106.4736 -DE/DX = 0.0 ! ! A61 A(7,15,35) 110.5738 -DE/DX = 0.0 ! ! A62 A(16,15,34) 110.0812 -DE/DX = 0.0 ! ! A63 A(16,15,35) 110.6127 -DE/DX = 0.0 ! ! A64 A(34,15,35) 108.3755 -DE/DX = 0.0 ! ! A65 A(5,16,15) 109.7916 -DE/DX = 0.0 ! ! A66 A(5,16,36) 109.5009 -DE/DX = 0.0 ! ! A67 A(5,16,37) 110.2486 -DE/DX = 0.0 ! ! A68 A(15,16,36) 111.38 -DE/DX = 0.0 ! ! A69 A(15,16,37) 109.6423 -DE/DX = 0.0 ! ! A70 A(36,16,37) 106.2234 -DE/DX = 0.0 ! ! A71 A(2,38,3) 101.0093 -DE/DX = 0.0 ! ! A72 A(1,39,4) 91.344 -DE/DX = 0.0 ! ! A73 A(1,39,6) 106.7482 -DE/DX = 0.0 ! ! A74 A(4,39,6) 95.4556 -DE/DX = -0.0001 ! ! D1 D(39,1,2,38) 68.9667 -DE/DX = 0.0 ! ! D2 D(2,1,39,4) 3.6097 -DE/DX = 0.0 ! ! D3 D(2,1,39,6) 99.716 -DE/DX = 0.0 ! ! D4 D(1,2,38,3) -69.9915 -DE/DX = 0.0 ! ! D5 D(38,3,4,39) 74.9115 -DE/DX = 0.0001 ! ! D6 D(4,3,38,2) 3.6343 -DE/DX = 0.0 ! ! D7 D(3,4,39,1) -75.3297 -DE/DX = 0.0 ! ! D8 D(3,4,39,6) 177.7047 -DE/DX = 0.0 ! ! D9 D(9,5,8,17) 63.4248 -DE/DX = 0.0 ! ! D10 D(9,5,8,18) -176.7874 -DE/DX = 0.0 ! ! D11 D(9,5,8,19) -57.363 -DE/DX = 0.0 ! ! D12 D(16,5,8,17) -57.3724 -DE/DX = 0.0 ! ! D13 D(16,5,8,18) 62.4153 -DE/DX = 0.0 ! ! D14 D(16,5,8,19) -178.1602 -DE/DX = 0.0 ! ! D15 D(8,5,9,10) 174.801 -DE/DX = 0.0 ! ! D16 D(8,5,9,20) 54.8389 -DE/DX = 0.0 ! ! D17 D(8,5,9,21) -61.9294 -DE/DX = 0.0 ! ! D18 D(16,5,9,10) -66.4052 -DE/DX = 0.0 ! ! D19 D(16,5,9,20) 173.6327 -DE/DX = 0.0 ! ! D20 D(16,5,9,21) 56.8644 -DE/DX = 0.0 ! ! D21 D(8,5,16,15) -103.8009 -DE/DX = 0.0 ! ! D22 D(8,5,16,36) 133.6207 -DE/DX = 0.0 ! ! D23 D(8,5,16,37) 17.0984 -DE/DX = 0.0 ! ! D24 D(9,5,16,15) 136.3782 -DE/DX = 0.0 ! ! D25 D(9,5,16,36) 13.7997 -DE/DX = 0.0 ! ! D26 D(9,5,16,37) -102.7225 -DE/DX = 0.0 ! ! D27 D(11,6,10,9) -100.5913 -DE/DX = 0.0 ! ! D28 D(11,6,10,22) 136.1683 -DE/DX = 0.0 ! ! D29 D(11,6,10,23) 19.4353 -DE/DX = 0.0 ! ! D30 D(12,6,10,9) 129.1564 -DE/DX = 0.0 ! ! D31 D(12,6,10,22) 5.916 -DE/DX = 0.0 ! ! D32 D(12,6,10,23) -110.817 -DE/DX = 0.0 ! ! D33 D(39,6,10,9) 22.0504 -DE/DX = -0.0001 ! ! D34 D(39,6,10,22) -101.1899 -DE/DX = 0.0 ! ! D35 D(39,6,10,23) 142.077 -DE/DX = 0.0 ! ! D36 D(10,6,11,24) -72.3204 -DE/DX = 0.0 ! ! D37 D(10,6,11,25) 48.1768 -DE/DX = 0.0 ! ! D38 D(10,6,11,26) 166.2053 -DE/DX = 0.0 ! ! D39 D(12,6,11,24) 59.7875 -DE/DX = 0.0 ! ! D40 D(12,6,11,25) -179.7153 -DE/DX = 0.0 ! ! D41 D(12,6,11,26) -61.6868 -DE/DX = 0.0 ! ! D42 D(39,6,11,24) 167.3286 -DE/DX = 0.0 ! ! D43 D(39,6,11,25) -72.1742 -DE/DX = 0.0 ! ! D44 D(39,6,11,26) 45.8544 -DE/DX = 0.0 ! ! D45 D(10,6,12,13) -62.0808 -DE/DX = 0.0001 ! ! D46 D(10,6,12,27) 178.7686 -DE/DX = 0.0 ! ! D47 D(10,6,12,28) 60.8277 -DE/DX = 0.0 ! ! D48 D(11,6,12,13) 167.3181 -DE/DX = 0.0 ! ! D49 D(11,6,12,27) 48.1675 -DE/DX = 0.0 ! ! D50 D(11,6,12,28) -69.7734 -DE/DX = 0.0 ! ! D51 D(39,6,12,13) 50.9455 -DE/DX = 0.0001 ! ! D52 D(39,6,12,27) -68.2051 -DE/DX = 0.0 ! ! D53 D(39,6,12,28) 173.854 -DE/DX = 0.0 ! ! D54 D(10,6,39,1) 178.3014 -DE/DX = 0.0 ! ! D55 D(10,6,39,4) -88.6405 -DE/DX = 0.0 ! ! D56 D(11,6,39,1) -58.2141 -DE/DX = 0.0 ! ! D57 D(11,6,39,4) 34.8439 -DE/DX = 0.0 ! ! D58 D(12,6,39,1) 58.6599 -DE/DX = 0.0 ! ! D59 D(12,6,39,4) 151.718 -DE/DX = 0.0 ! ! D60 D(14,7,13,12) -109.0354 -DE/DX = 0.0 ! ! D61 D(14,7,13,29) 127.0967 -DE/DX = 0.0 ! ! D62 D(14,7,13,30) 11.7104 -DE/DX = 0.0 ! ! D63 D(15,7,13,12) 133.0179 -DE/DX = 0.0 ! ! D64 D(15,7,13,29) 9.15 -DE/DX = 0.0 ! ! D65 D(15,7,13,30) -106.2363 -DE/DX = 0.0 ! ! D66 D(13,7,14,31) 56.1139 -DE/DX = 0.0 ! ! D67 D(13,7,14,32) 175.7745 -DE/DX = 0.0 ! ! D68 D(13,7,14,33) -63.4642 -DE/DX = 0.0 ! ! D69 D(15,7,14,31) 176.7643 -DE/DX = 0.0 ! ! D70 D(15,7,14,32) -63.5752 -DE/DX = 0.0 ! ! D71 D(15,7,14,33) 57.1862 -DE/DX = 0.0 ! ! D72 D(13,7,15,16) -64.3869 -DE/DX = 0.0 ! ! D73 D(13,7,15,34) 176.0231 -DE/DX = 0.0 ! ! D74 D(13,7,15,35) 58.4985 -DE/DX = 0.0 ! ! D75 D(14,7,15,16) 177.0635 -DE/DX = 0.0 ! ! D76 D(14,7,15,34) 57.4736 -DE/DX = 0.0 ! ! D77 D(14,7,15,35) -60.051 -DE/DX = 0.0 ! ! D78 D(5,9,10,6) -50.1074 -DE/DX = 0.0 ! ! D79 D(5,9,10,22) 72.5241 -DE/DX = 0.0 ! ! D80 D(5,9,10,23) -171.9047 -DE/DX = 0.0 ! ! D81 D(20,9,10,6) 68.0373 -DE/DX = 0.0 ! ! D82 D(20,9,10,22) -169.3312 -DE/DX = 0.0 ! ! D83 D(20,9,10,23) -53.76 -DE/DX = 0.0 ! ! D84 D(21,9,10,6) -173.1833 -DE/DX = 0.0 ! ! D85 D(21,9,10,22) -50.5518 -DE/DX = 0.0 ! ! D86 D(21,9,10,23) 65.0194 -DE/DX = 0.0 ! ! D87 D(6,12,13,7) -54.1261 -DE/DX = 0.0 ! ! D88 D(6,12,13,29) 68.7446 -DE/DX = 0.0 ! ! D89 D(6,12,13,30) -175.1374 -DE/DX = 0.0 ! ! D90 D(27,12,13,7) 63.6956 -DE/DX = 0.0 ! ! D91 D(27,12,13,29) -173.4338 -DE/DX = 0.0 ! ! D92 D(27,12,13,30) -57.3158 -DE/DX = 0.0 ! ! D93 D(28,12,13,7) -179.3738 -DE/DX = 0.0 ! ! D94 D(28,12,13,29) -56.5032 -DE/DX = 0.0 ! ! D95 D(28,12,13,30) 59.6149 -DE/DX = 0.0 ! ! D96 D(7,15,16,5) -49.8796 -DE/DX = 0.0 ! ! D97 D(7,15,16,36) 71.5788 -DE/DX = 0.0 ! ! D98 D(7,15,16,37) -171.1439 -DE/DX = 0.0 ! ! D99 D(34,15,16,5) 67.5146 -DE/DX = 0.0 ! ! D100 D(34,15,16,36) -171.027 -DE/DX = 0.0 ! ! D101 D(34,15,16,37) -53.7496 -DE/DX = 0.0 ! ! D102 D(35,15,16,5) -172.7424 -DE/DX = 0.0 ! ! D103 D(35,15,16,36) -51.2841 -DE/DX = 0.0 ! ! D104 D(35,15,16,37) 65.9933 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.065913 -1.793269 -0.313567 2 16 0 -2.959958 -1.335356 0.279373 3 16 0 -2.546548 1.693648 -0.844276 4 16 0 -1.254971 1.208571 0.591025 5 7 0 1.657295 1.525791 -0.464852 6 7 0 1.572772 -0.259997 1.775807 7 7 0 1.883895 -1.227138 -0.980730 8 6 0 1.075021 2.648978 -1.242531 9 6 0 2.027249 2.004395 0.896991 10 6 0 2.520041 0.863545 1.804283 11 6 0 0.697227 -0.285757 2.945158 12 6 0 2.158726 -1.573045 1.504753 13 6 0 2.818449 -1.636701 0.125587 14 6 0 1.529668 -2.435472 -1.763044 15 6 0 2.530169 -0.266283 -1.917197 16 6 0 2.860351 1.034134 -1.205463 17 1 0 1.833356 3.443165 -1.384929 18 1 0 0.752675 2.269853 -2.225787 19 1 0 0.207116 3.059435 -0.714112 20 1 0 1.116378 2.453419 1.329143 21 1 0 2.798849 2.798062 0.822893 22 1 0 3.523534 0.521897 1.505547 23 1 0 2.634088 1.263384 2.830151 24 1 0 1.234168 -0.596709 3.867823 25 1 0 0.277211 0.721146 3.105375 26 1 0 -0.139072 -0.981490 2.755532 27 1 0 1.328978 -2.304033 1.539436 28 1 0 2.908553 -1.876807 2.270880 29 1 0 3.720123 -1.008983 0.089744 30 1 0 3.161658 -2.669530 -0.054565 31 1 0 1.100804 -3.194335 -1.092022 32 1 0 0.788039 -2.172311 -2.530589 33 1 0 2.437528 -2.849103 -2.241509 34 1 0 1.802465 -0.081027 -2.727531 35 1 0 3.444052 -0.710744 -2.362626 36 1 0 3.695395 0.905759 -0.504117 37 1 0 3.189292 1.786739 -1.941867 38 16 0 -3.726513 -0.151630 -1.147497 39 28 0 0.304967 -0.069250 -0.256276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.036828 0.000000 3 S 3.825248 3.257048 0.000000 4 S 3.140872 3.078258 1.990869 0.000000 5 N 4.295918 5.482615 4.224267 3.113969 0.000000 6 N 3.698522 4.892990 5.258361 3.399490 2.866485 7 N 3.076845 5.006245 5.308336 4.272655 2.810000 8 C 5.017981 5.871300 3.766566 3.296295 1.485050 9 C 5.045330 6.033872 4.903895 3.391153 1.490149 10 C 4.939942 6.098435 5.777046 3.980171 2.516322 11 C 4.000068 4.645758 5.366557 3.403827 3.978895 12 C 3.708515 5.268678 6.191027 4.497290 3.705883 13 C 3.912242 5.788302 6.388665 4.990487 3.420271 14 C 3.041455 5.053560 5.874462 5.155086 4.170516 15 C 4.223165 6.009104 5.546669 4.774271 2.466322 16 C 4.919881 6.457183 5.458934 4.493737 1.495852 17 H 6.080610 6.969937 4.747280 4.293666 2.133977 18 H 4.844874 5.749522 3.622907 3.618203 2.114912 19 H 5.032870 5.507410 3.076521 2.695697 2.125373 20 H 5.049282 5.663333 4.326433 2.778086 2.090814 21 H 6.108048 7.109460 5.707228 4.360471 2.140119 22 H 5.452724 6.854820 6.613665 4.913449 2.893635 23 H 5.737255 6.674823 6.365966 4.487925 3.446742 24 H 4.919975 5.568956 6.460916 4.493580 4.843152 25 H 4.451453 4.763900 4.951678 2.984480 3.911344 26 H 3.307173 3.770144 5.090278 3.275163 4.459178 27 H 3.070831 4.573955 6.056669 4.462585 4.335035 28 H 4.741596 6.220827 7.225682 5.447606 4.541757 29 H 4.866611 6.690737 6.888234 5.469954 3.314802 30 H 4.325190 6.274210 7.228041 5.912957 4.475731 31 H 2.695114 4.671864 6.103845 5.269526 4.794018 32 H 2.914789 4.758557 5.376686 5.034752 4.324215 33 H 4.135921 6.146473 6.886934 6.174344 4.785914 34 H 4.121478 5.770224 5.060635 4.692951 2.778966 35 H 5.070531 6.955692 6.631273 5.872704 3.434550 36 H 5.476415 7.066129 6.300661 5.079091 2.130689 37 H 5.794358 7.245320 5.840653 5.147941 2.143987 38 S 3.235616 2.006184 2.211179 3.313778 5.680241 39 Ni 2.203369 3.542553 3.403629 2.187271 2.101536 6 7 8 9 10 6 N 0.000000 7 N 2.937798 0.000000 8 C 4.221404 3.968261 0.000000 9 C 2.471100 3.740213 2.428946 0.000000 10 C 1.469856 3.540048 3.815616 1.538688 0.000000 11 C 1.461035 4.207966 5.127585 3.347946 2.438266 12 C 1.463184 2.524443 5.152423 3.631079 2.481379 13 C 2.483998 1.505015 4.824762 3.805081 3.026268 14 C 4.154277 1.482418 5.131206 5.199595 4.958849 15 C 3.815092 1.489256 3.327368 3.650830 3.889219 16 C 3.495797 2.473322 2.407592 2.460849 3.033724 17 H 4.875609 4.688034 1.107286 2.704591 4.158972 18 H 4.804732 3.880563 1.102014 3.383304 4.619821 19 H 4.368449 4.610573 1.095883 2.649839 4.063726 20 H 2.787549 4.412607 2.579429 1.103659 2.173414 21 H 3.429728 4.504713 2.694399 1.109399 2.187056 22 H 2.118931 3.453855 4.251073 2.192489 1.101346 23 H 2.135116 4.613925 4.575729 2.157419 1.106925 24 H 2.145824 4.932348 6.056032 4.027476 2.836197 25 H 2.099732 4.803489 4.822585 3.096179 2.596807 26 H 2.100196 4.255866 5.535235 4.130693 3.373413 27 H 2.072050 2.796226 5.686489 4.411675 3.394456 28 H 2.154875 3.470586 6.015699 4.210463 2.806811 29 H 2.831060 2.136642 4.706612 3.549354 2.808238 30 H 3.417699 2.137979 5.835396 4.902848 4.043465 31 H 4.130076 2.120254 5.845307 5.642806 5.183551 32 H 4.776798 2.120452 4.998628 5.543358 5.568427 33 H 4.856964 2.127638 5.751807 5.794390 5.491721 34 H 4.512742 2.090817 3.191759 4.187681 4.684493 35 H 4.564153 2.147182 4.260828 4.472629 4.549210 36 H 3.326044 2.838651 3.232713 2.439840 2.590743 37 H 4.541295 3.422177 2.388027 3.075197 3.915843 38 S 6.053088 5.714998 5.559421 6.475658 6.983053 39 Ni 2.402723 2.087715 2.992397 2.931942 3.165844 11 12 13 14 15 11 C 0.000000 12 C 2.422366 0.000000 13 C 3.778176 1.530159 0.000000 14 C 5.242270 3.437731 2.421966 0.000000 15 C 5.196398 3.681758 2.476715 2.393773 0.000000 16 C 4.863010 3.825562 2.984427 3.757629 1.518772 17 H 5.826259 5.798145 5.390464 5.898608 3.811674 18 H 5.768265 5.537307 5.005751 4.791444 3.112346 19 H 4.982045 5.494726 5.438552 5.748339 4.231357 20 H 3.207846 4.162900 4.590716 5.799455 4.464785 21 H 4.293106 4.470041 4.489292 5.973925 4.119526 22 H 3.273040 2.500297 2.657250 4.837894 3.650093 23 H 2.482840 3.166698 3.969779 5.999893 4.988787 24 H 1.111894 2.718849 4.194742 5.930855 5.937614 25 H 1.102695 3.371261 4.571265 5.935856 5.592590 26 H 1.104263 2.682211 4.011588 5.031530 5.428698 27 H 2.539410 1.106358 2.159358 3.311182 4.188509 28 H 2.806431 1.114210 2.160568 4.299532 4.502994 29 H 4.220704 2.181371 1.099241 3.204027 2.448552 30 H 4.555670 2.153979 1.103170 2.374252 3.105443 31 H 4.992146 3.238984 2.618988 1.100030 3.361173 32 H 5.792335 4.303707 3.385959 1.099270 2.654093 33 H 6.041598 3.967434 2.686664 1.106449 2.604750 34 H 5.782981 4.501696 3.404795 2.558919 1.104769 35 H 5.991514 4.165603 2.727633 2.645572 1.109566 36 H 4.722946 3.541381 2.762184 4.176014 2.174449 37 H 5.864183 4.922337 4.016445 4.540197 2.156374 38 S 6.028042 6.609908 6.831010 5.763876 6.304891 39 Ni 3.232634 2.966318 2.986689 3.060923 2.783703 16 17 18 19 20 16 C 0.000000 17 H 2.624949 0.000000 18 H 2.647708 1.803212 0.000000 19 H 3.373859 1.800527 1.790596 0.000000 20 H 3.388220 2.976548 3.578197 2.317089 0.000000 21 H 2.688765 2.494557 3.709485 3.024530 1.790468 22 H 2.837565 4.443575 4.965467 4.729124 3.091326 23 H 4.048448 4.812433 5.487731 4.655941 2.443901 24 H 5.571566 6.653646 6.751377 5.951164 3.970145 25 H 5.035265 5.476660 5.571880 4.478950 2.619155 26 H 5.361786 6.372712 6.014980 5.337354 3.925473 27 H 4.585077 6.468122 5.952266 5.924850 4.766841 28 H 4.534409 6.543936 6.485570 6.369806 4.780128 29 H 2.567312 5.055311 4.991813 5.435018 4.505976 30 H 3.890048 6.395256 5.908884 6.479611 5.687040 31 H 4.581355 6.684222 5.591419 6.328596 6.144868 32 H 4.041253 5.825701 4.452749 5.568503 6.033466 33 H 4.041250 6.378981 5.389127 6.497576 6.527766 34 H 2.163192 3.771401 2.623060 4.057276 4.832260 35 H 2.173553 4.561271 4.018233 5.235418 5.390654 36 H 1.098028 3.268249 3.672125 4.104937 3.522417 37 H 1.103136 2.211898 2.500222 3.467061 3.929496 38 S 6.692993 6.625033 5.204749 5.096292 6.031054 39 Ni 2.940815 3.993355 3.090439 3.163520 3.088009 21 22 23 24 25 21 H 0.000000 22 H 2.484374 0.000000 23 H 2.532087 1.759401 0.000000 24 H 4.821234 3.474596 2.548820 0.000000 25 H 3.985218 3.624605 2.434058 1.798287 0.000000 26 H 5.162508 4.151784 3.568675 1.808600 1.787358 27 H 5.357736 3.578143 4.011948 2.888829 3.565121 28 H 4.895213 2.591856 3.201393 2.644323 3.790740 29 H 3.984952 2.094454 3.721955 4.541346 4.892956 30 H 5.549426 3.570730 4.905887 4.837037 5.459115 31 H 6.516063 5.140755 6.132345 5.600492 5.798917 32 H 6.324066 5.570645 6.629437 6.604638 6.355874 33 H 6.435184 5.155917 6.532451 6.621578 6.782538 34 H 4.678403 4.609181 5.778137 6.639849 6.082161 35 H 4.782838 4.060602 5.614103 6.611739 6.479061 36 H 2.479025 2.053201 3.517330 5.237261 4.974585 37 H 2.969701 3.687304 4.832630 6.576917 5.923712 38 S 7.427211 7.749546 7.634212 7.068231 5.905799 39 Ni 3.950384 3.716537 4.089835 4.260261 3.453433 26 27 28 29 30 26 H 0.000000 27 H 2.320168 0.000000 28 H 3.213176 1.792370 0.000000 29 H 4.690476 3.081613 2.483771 0.000000 30 H 4.651982 2.456246 2.469851 1.757876 0.000000 31 H 4.608432 2.787341 4.038929 3.610147 2.366189 32 H 5.497333 4.107928 5.257187 4.100805 3.465832 33 H 5.924295 3.977629 4.639922 3.235094 2.310700 34 H 5.885948 4.834559 5.425162 3.532075 3.961377 35 H 6.253609 4.715740 4.807894 2.485816 3.040352 36 H 5.374956 4.480938 4.007793 2.004873 3.642755 37 H 6.388009 5.684598 5.589958 3.496467 4.839525 38 S 5.365822 6.116407 7.660656 7.597250 7.414931 39 Ni 3.178104 3.044247 4.053695 3.558949 3.868181 31 32 33 34 35 31 H 0.000000 32 H 1.792158 0.000000 33 H 1.796478 1.806220 0.000000 34 H 3.586071 2.332663 2.881280 0.000000 35 H 3.643277 3.036247 2.366504 1.795692 0.000000 36 H 4.887566 4.694020 4.324321 3.082289 2.475946 37 H 5.467642 4.667621 4.705950 2.455424 2.545459 38 S 5.706498 5.135880 6.816789 5.750746 7.294254 39 Ni 3.331363 3.135079 4.026977 2.889591 3.834329 36 37 38 39 36 H 0.000000 37 H 1.760509 0.000000 38 S 7.524409 7.226109 0.000000 39 Ni 3.536534 3.821680 4.129636 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.142015 -1.762382 -0.143231 2 16 0 -2.948991 -1.325828 0.689194 3 16 0 -2.665143 1.738780 -0.376625 4 16 0 -1.210934 1.207988 0.875212 5 7 0 1.553185 1.562232 -0.514378 6 7 0 1.734794 -0.296202 1.660474 7 7 0 1.707165 -1.172086 -1.143580 8 6 0 0.884600 2.709826 -1.178755 9 6 0 2.086650 1.996207 0.807599 10 6 0 2.682035 0.826628 1.610818 11 6 0 1.007061 -0.361088 2.925709 12 6 0 2.279574 -1.599135 1.277739 13 6 0 2.767412 -1.616919 -0.172462 14 6 0 1.257152 -2.354404 -1.916351 15 6 0 2.238388 -0.180451 -2.119463 16 6 0 2.656280 1.096195 -1.410795 17 1 0 1.622603 3.508921 -1.385839 18 1 0 0.444501 2.362893 -2.127640 19 1 0 0.088272 3.101963 -0.536066 20 1 0 1.236145 2.430012 1.361241 21 1 0 2.846081 2.792552 0.666655 22 1 0 3.640954 0.495843 1.181842 23 1 0 2.920585 1.192684 2.627863 24 1 0 1.650707 -0.701683 3.765961 25 1 0 0.612639 0.639647 3.168396 26 1 0 0.151809 -1.050952 2.816040 27 1 0 1.457850 -2.331592 1.388665 28 1 0 3.115628 -1.927222 1.937161 29 1 0 3.660073 -0.987576 -0.296617 30 1 0 3.083098 -2.642980 -0.426479 31 1 0 0.910258 -3.135253 -1.223526 32 1 0 0.428939 -2.066843 -2.579499 33 1 0 2.099175 -2.751317 -2.514419 34 1 0 1.418579 0.030663 -2.829293 35 1 0 3.090291 -0.609257 -2.686492 36 1 0 3.569632 0.945601 -0.820223 37 1 0 2.896057 1.872848 -2.156600 38 16 0 -3.878847 -0.096583 -0.594977 39 28 0 0.231074 -0.039976 -0.195934 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4067630 0.2206801 0.2011992 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -299.31571 -88.62416 -88.60957 -88.60857 -88.58190 Alpha occ. eigenvalues -- -88.57305 -35.50861 -31.09705 -31.09192 -31.06593 Alpha occ. eigenvalues -- -14.32049 -14.31596 -14.27714 -10.18797 -10.18466 Alpha occ. eigenvalues -- -10.18396 -10.18049 -10.17858 -10.17799 -10.17178 Alpha occ. eigenvalues -- -10.16819 -10.16221 -7.95621 -7.94261 -7.94260 Alpha occ. eigenvalues -- -7.91692 -7.90822 -5.89730 -5.89197 -5.88529 Alpha occ. eigenvalues -- -5.88390 -5.88360 -5.87936 -5.87923 -5.87067 Alpha occ. eigenvalues -- -5.87062 -5.85790 -5.85093 -5.84961 -5.84736 Alpha occ. eigenvalues -- -5.84184 -5.83859 -3.97013 -2.58628 -2.57795 Alpha occ. eigenvalues -- -2.53936 -0.98173 -0.95491 -0.94490 -0.80839 Alpha occ. eigenvalues -- -0.77489 -0.77046 -0.75067 -0.74587 -0.68292 Alpha occ. eigenvalues -- -0.68018 -0.67958 -0.64728 -0.63665 -0.58745 Alpha occ. eigenvalues -- -0.57973 -0.57032 -0.53365 -0.50818 -0.49463 Alpha occ. eigenvalues -- -0.47990 -0.47494 -0.46758 -0.46352 -0.43616 Alpha occ. eigenvalues -- -0.43357 -0.42929 -0.40702 -0.39920 -0.39541 Alpha occ. eigenvalues -- -0.39284 -0.38028 -0.37626 -0.37032 -0.36243 Alpha occ. eigenvalues -- -0.35569 -0.35278 -0.34936 -0.34464 -0.34064 Alpha occ. eigenvalues -- -0.33835 -0.32602 -0.32455 -0.31251 -0.29236 Alpha occ. eigenvalues -- -0.28543 -0.28042 -0.25388 -0.24234 -0.23733 Alpha occ. eigenvalues -- -0.23176 -0.20659 -0.19648 -0.18214 -0.17721 Alpha occ. eigenvalues -- -0.16579 -0.13974 Alpha virt. eigenvalues -- -0.09514 -0.05678 -0.04459 -0.00938 -0.00334 Alpha virt. eigenvalues -- 0.01883 0.02660 0.03185 0.03709 0.04562 Alpha virt. eigenvalues -- 0.05715 0.06106 0.06558 0.07180 0.07640 Alpha virt. eigenvalues -- 0.08259 0.08760 0.09035 0.09558 0.09683 Alpha virt. eigenvalues -- 0.09933 0.10675 0.10856 0.11182 0.11841 Alpha virt. eigenvalues -- 0.12282 0.12827 0.13330 0.13840 0.14674 Alpha virt. eigenvalues -- 0.15066 0.15403 0.16178 0.16531 0.16588 Alpha virt. eigenvalues -- 0.16935 0.17359 0.18080 0.18322 0.18627 Alpha virt. eigenvalues -- 0.19433 0.19800 0.20965 0.21674 0.21957 Alpha virt. eigenvalues -- 0.22283 0.22783 0.23458 0.23748 0.24047 Alpha virt. eigenvalues -- 0.24589 0.25417 0.25889 0.26168 0.26934 Alpha virt. eigenvalues -- 0.27675 0.28200 0.28355 0.29358 0.29458 Alpha virt. eigenvalues -- 0.29799 0.30236 0.30745 0.30911 0.31514 Alpha virt. eigenvalues -- 0.31785 0.32699 0.32829 0.33225 0.33749 Alpha virt. eigenvalues -- 0.34316 0.34665 0.35157 0.36278 0.36468 Alpha virt. eigenvalues -- 0.36862 0.37301 0.37721 0.38510 0.38754 Alpha virt. eigenvalues -- 0.39011 0.39606 0.39691 0.40391 0.40744 Alpha virt. eigenvalues -- 0.41125 0.41607 0.41937 0.41978 0.42535 Alpha virt. eigenvalues -- 0.42767 0.43233 0.43566 0.44086 0.44388 Alpha virt. eigenvalues -- 0.44723 0.45400 0.45555 0.45807 0.46321 Alpha virt. eigenvalues -- 0.46510 0.47166 0.47413 0.47863 0.48498 Alpha virt. eigenvalues -- 0.49187 0.49795 0.49973 0.50360 0.50840 Alpha virt. eigenvalues -- 0.50955 0.51709 0.51962 0.52292 0.53219 Alpha virt. eigenvalues -- 0.53992 0.54423 0.55144 0.55733 0.56810 Alpha virt. eigenvalues -- 0.56978 0.57850 0.58267 0.58550 0.59562 Alpha virt. eigenvalues -- 0.59681 0.60787 0.61814 0.62513 0.62989 Alpha virt. eigenvalues -- 0.63665 0.64305 0.64780 0.65318 0.67541 Alpha virt. eigenvalues -- 0.67717 0.68122 0.68381 0.69880 0.70390 Alpha virt. eigenvalues -- 0.70930 0.71754 0.73537 0.74351 0.74965 Alpha virt. eigenvalues -- 0.75954 0.76353 0.77638 0.77831 0.78076 Alpha virt. eigenvalues -- 0.78604 0.80048 0.80261 0.81731 0.82126 Alpha virt. eigenvalues -- 0.82868 0.83853 0.84139 0.84724 0.86712 Alpha virt. eigenvalues -- 0.87219 0.87589 0.88893 0.89676 0.90297 Alpha virt. eigenvalues -- 0.91373 0.91991 0.92319 0.92813 0.93635 Alpha virt. eigenvalues -- 0.93807 0.94506 0.95377 0.96221 0.97364 Alpha virt. eigenvalues -- 0.97991 0.98633 0.99939 1.00749 1.01630 Alpha virt. eigenvalues -- 1.01874 1.02218 1.03554 1.04056 1.04561 Alpha virt. eigenvalues -- 1.05459 1.05809 1.06778 1.06932 1.08283 Alpha virt. eigenvalues -- 1.08623 1.09294 1.09439 1.10547 1.11561 Alpha virt. eigenvalues -- 1.12044 1.13171 1.13336 1.14033 1.14444 Alpha virt. eigenvalues -- 1.15776 1.16407 1.17072 1.17859 1.18793 Alpha virt. eigenvalues -- 1.19678 1.20376 1.21301 1.21944 1.22704 Alpha virt. eigenvalues -- 1.23224 1.23660 1.23815 1.24258 1.24570 Alpha virt. eigenvalues -- 1.25341 1.25667 1.27950 1.28006 1.28732 Alpha virt. eigenvalues -- 1.28888 1.29488 1.30643 1.31870 1.32218 Alpha virt. eigenvalues -- 1.33064 1.34040 1.34649 1.35218 1.35817 Alpha virt. eigenvalues -- 1.36573 1.38564 1.39548 1.39674 1.40816 Alpha virt. eigenvalues -- 1.41685 1.42742 1.43411 1.43917 1.44046 Alpha virt. eigenvalues -- 1.45479 1.45912 1.46459 1.46876 1.47236 Alpha virt. eigenvalues -- 1.47902 1.48539 1.49084 1.49643 1.50111 Alpha virt. eigenvalues -- 1.50789 1.51370 1.51907 1.52194 1.53001 Alpha virt. eigenvalues -- 1.53805 1.54059 1.54719 1.55262 1.56086 Alpha virt. eigenvalues -- 1.56433 1.56891 1.57777 1.58154 1.58214 Alpha virt. eigenvalues -- 1.58865 1.59007 1.60251 1.60532 1.61406 Alpha virt. eigenvalues -- 1.61986 1.62610 1.62760 1.62952 1.63743 Alpha virt. eigenvalues -- 1.64234 1.64606 1.64894 1.65492 1.65731 Alpha virt. eigenvalues -- 1.66292 1.67120 1.67729 1.68291 1.68579 Alpha virt. eigenvalues -- 1.68811 1.69245 1.70315 1.70703 1.71304 Alpha virt. eigenvalues -- 1.71450 1.72273 1.73485 1.73602 1.74155 Alpha virt. eigenvalues -- 1.75234 1.75668 1.76394 1.77113 1.77819 Alpha virt. eigenvalues -- 1.78312 1.79354 1.79489 1.80240 1.80748 Alpha virt. eigenvalues -- 1.81616 1.82181 1.82720 1.83447 1.84154 Alpha virt. eigenvalues -- 1.85190 1.85730 1.86345 1.87126 1.87528 Alpha virt. eigenvalues -- 1.88316 1.88979 1.89196 1.89832 1.90617 Alpha virt. eigenvalues -- 1.91827 1.93026 1.93705 1.94993 1.95337 Alpha virt. eigenvalues -- 1.95601 1.96137 1.96708 1.98526 1.98837 Alpha virt. eigenvalues -- 1.99975 2.00470 2.00736 2.01213 2.01884 Alpha virt. eigenvalues -- 2.02402 2.03342 2.03721 2.04365 2.05269 Alpha virt. eigenvalues -- 2.05444 2.07227 2.07944 2.08633 2.08920 Alpha virt. eigenvalues -- 2.10238 2.10552 2.11704 2.12196 2.13746 Alpha virt. eigenvalues -- 2.14235 2.15254 2.16437 2.17013 2.18250 Alpha virt. eigenvalues -- 2.20416 2.20987 2.21503 2.22759 2.23856 Alpha virt. eigenvalues -- 2.25527 2.26344 2.27362 2.28844 2.30246 Alpha virt. eigenvalues -- 2.30342 2.30721 2.31279 2.31898 2.35727 Alpha virt. eigenvalues -- 2.35879 2.38393 2.39641 2.42370 2.43031 Alpha virt. eigenvalues -- 2.43636 2.44619 2.45671 2.47079 2.49536 Alpha virt. eigenvalues -- 2.49969 2.50952 2.51856 2.52314 2.54131 Alpha virt. eigenvalues -- 2.54746 2.56315 2.57137 2.57366 2.59770 Alpha virt. eigenvalues -- 2.62297 2.63391 2.64849 2.66051 2.67280 Alpha virt. eigenvalues -- 2.68267 2.68555 2.70074 2.70993 2.71683 Alpha virt. eigenvalues -- 2.72464 2.74242 2.74716 2.76158 2.76253 Alpha virt. eigenvalues -- 2.76550 2.77001 2.77942 2.79658 2.80707 Alpha virt. eigenvalues -- 2.81181 2.82289 2.82491 2.83035 2.84058 Alpha virt. eigenvalues -- 2.85203 2.86137 2.86804 2.88321 2.90939 Alpha virt. eigenvalues -- 2.91702 2.92506 2.92973 2.93469 2.94356 Alpha virt. eigenvalues -- 2.94554 2.96807 2.97463 2.98483 3.00038 Alpha virt. eigenvalues -- 3.01161 3.02589 3.03827 3.04999 3.05673 Alpha virt. eigenvalues -- 3.06985 3.07791 3.09008 3.09672 3.10088 Alpha virt. eigenvalues -- 3.10662 3.11191 3.11620 3.13730 3.13963 Alpha virt. eigenvalues -- 3.15039 3.15381 3.17438 3.17786 3.18757 Alpha virt. eigenvalues -- 3.19930 3.20991 3.21571 3.21886 3.22920 Alpha virt. eigenvalues -- 3.23482 3.24033 3.24389 3.25792 3.27274 Alpha virt. eigenvalues -- 3.27831 3.28040 3.29422 3.30047 3.30646 Alpha virt. eigenvalues -- 3.31629 3.31896 3.32800 3.33065 3.33725 Alpha virt. eigenvalues -- 3.34884 3.35699 3.36044 3.36446 3.36924 Alpha virt. eigenvalues -- 3.38254 3.38588 3.39758 3.39995 3.40659 Alpha virt. eigenvalues -- 3.42327 3.42749 3.43812 3.44765 3.45327 Alpha virt. eigenvalues -- 3.46734 3.47452 3.47876 3.48311 3.49675 Alpha virt. eigenvalues -- 3.51167 3.52439 3.53809 3.55498 3.55764 Alpha virt. eigenvalues -- 3.56940 3.57545 3.57878 3.58586 3.58762 Alpha virt. eigenvalues -- 3.59774 3.60243 3.63118 3.64237 3.65099 Alpha virt. eigenvalues -- 3.65980 3.66214 3.66883 3.68642 3.68927 Alpha virt. eigenvalues -- 3.70278 3.70505 3.71649 3.71972 3.73229 Alpha virt. eigenvalues -- 3.74221 3.75065 3.75470 3.76357 3.77012 Alpha virt. eigenvalues -- 3.78106 3.79387 3.80143 3.81266 3.81974 Alpha virt. eigenvalues -- 3.82450 3.82907 3.83167 3.84700 3.85454 Alpha virt. eigenvalues -- 3.86432 3.86884 3.88206 3.88869 3.89972 Alpha virt. eigenvalues -- 3.91065 3.91574 3.92260 3.94367 3.95370 Alpha virt. eigenvalues -- 3.96083 3.96238 3.98891 3.99552 4.00165 Alpha virt. eigenvalues -- 4.01247 4.01395 4.02263 4.03159 4.05151 Alpha virt. eigenvalues -- 4.05697 4.07417 4.07842 4.09799 4.11490 Alpha virt. eigenvalues -- 4.12198 4.13420 4.15261 4.16079 4.17367 Alpha virt. eigenvalues -- 4.17997 4.18572 4.19226 4.19591 4.20756 Alpha virt. eigenvalues -- 4.22532 4.23036 4.25038 4.27239 4.27880 Alpha virt. eigenvalues -- 4.29425 4.29662 4.30296 4.31867 4.32669 Alpha virt. eigenvalues -- 4.33276 4.33633 4.36670 4.37673 4.38295 Alpha virt. eigenvalues -- 4.39450 4.39957 4.40190 4.42131 4.42271 Alpha virt. eigenvalues -- 4.44085 4.44365 4.45656 4.46699 4.47184 Alpha virt. eigenvalues -- 4.47444 4.48527 4.49177 4.50106 4.51422 Alpha virt. eigenvalues -- 4.52571 4.53710 4.54673 4.55522 4.56541 Alpha virt. eigenvalues -- 4.57998 4.58778 4.58823 4.59411 4.60064 Alpha virt. eigenvalues -- 4.60518 4.61175 4.61968 4.62710 4.64635 Alpha virt. eigenvalues -- 4.64871 4.65562 4.66649 4.67351 4.69012 Alpha virt. eigenvalues -- 4.69306 4.70063 4.71062 4.71670 4.73124 Alpha virt. eigenvalues -- 4.73899 4.74652 4.76469 4.77727 4.78200 Alpha virt. eigenvalues -- 4.79295 4.80132 4.81391 4.82911 4.83908 Alpha virt. eigenvalues -- 4.86052 4.88158 4.88997 4.89821 4.90236 Alpha virt. eigenvalues -- 4.92462 4.93443 4.94037 4.96188 4.97341 Alpha virt. eigenvalues -- 4.97776 4.98308 5.00275 5.03665 5.04957 Alpha virt. eigenvalues -- 5.07022 5.08005 5.09313 5.09364 5.11839 Alpha virt. eigenvalues -- 5.12155 5.12765 5.14385 5.16801 5.17142 Alpha virt. eigenvalues -- 5.18226 5.19496 5.20106 5.22673 5.24124 Alpha virt. eigenvalues -- 5.24490 5.25072 5.25827 5.27442 5.27808 Alpha virt. eigenvalues -- 5.28750 5.29822 5.30955 5.31678 5.33328 Alpha virt. eigenvalues -- 5.35137 5.36188 5.37406 5.38316 5.38809 Alpha virt. eigenvalues -- 5.40554 5.41793 5.43953 5.44700 5.45381 Alpha virt. eigenvalues -- 5.47751 5.48140 5.48949 5.49864 5.50813 Alpha virt. eigenvalues -- 5.51914 5.53339 5.53614 5.55101 5.55453 Alpha virt. eigenvalues -- 5.56307 5.56988 5.57995 5.58835 5.59588 Alpha virt. eigenvalues -- 5.60225 5.60483 5.62194 5.62500 5.64749 Alpha virt. eigenvalues -- 5.66538 5.68162 5.69529 5.71060 5.72051 Alpha virt. eigenvalues -- 5.72777 5.74035 5.74924 5.76717 5.77675 Alpha virt. eigenvalues -- 5.79330 5.79757 5.81392 5.82290 5.83252 Alpha virt. eigenvalues -- 5.84280 5.84449 5.85462 5.86439 5.87873 Alpha virt. eigenvalues -- 5.89755 5.90365 5.91456 5.92087 5.93288 Alpha virt. eigenvalues -- 5.94778 5.95861 5.95998 5.97345 5.98849 Alpha virt. eigenvalues -- 5.98955 6.00132 6.01094 6.01725 6.02608 Alpha virt. eigenvalues -- 6.03404 6.03658 6.04847 6.05542 6.06483 Alpha virt. eigenvalues -- 6.07334 6.08009 6.08904 6.09799 6.12442 Alpha virt. eigenvalues -- 6.13686 6.14342 6.15486 6.17354 6.18596 Alpha virt. eigenvalues -- 6.19666 6.21053 6.22826 6.25266 6.30202 Alpha virt. eigenvalues -- 6.31482 6.41551 6.44472 6.45978 6.50064 Alpha virt. eigenvalues -- 6.53801 6.54338 6.59192 6.65918 6.67227 Alpha virt. eigenvalues -- 6.91364 6.93126 6.94405 6.96097 6.96712 Alpha virt. eigenvalues -- 6.98027 6.99183 6.99762 7.01284 7.02404 Alpha virt. eigenvalues -- 7.02899 7.05407 7.06696 7.08537 7.09366 Alpha virt. eigenvalues -- 7.11592 7.14175 7.15317 7.16878 7.18486 Alpha virt. eigenvalues -- 7.19941 7.22852 7.24139 7.27510 7.29410 Alpha virt. eigenvalues -- 9.13138 9.17300 9.21729 9.23554 9.28129 Alpha virt. eigenvalues -- 9.32478 9.37756 9.43808 9.48060 9.57408 Alpha virt. eigenvalues -- 9.65083 9.66922 9.70498 9.77747 9.79566 Alpha virt. eigenvalues -- 11.91594 11.93621 11.93641 11.94025 11.95596 Alpha virt. eigenvalues -- 11.95924 11.96379 11.97135 11.97508 12.17347 Alpha virt. eigenvalues -- 12.19149 12.21081 12.21897 12.23829 12.36471 Alpha virt. eigenvalues -- 12.37634 18.99989 19.24235 19.27233 19.62725 Alpha virt. eigenvalues -- 19.74359 23.64319 23.66034 23.67934 23.71119 Alpha virt. eigenvalues -- 23.78155 23.78589 23.94764 23.98421 23.99354 Alpha virt. eigenvalues -- 33.11234 33.16297 33.26418 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 16.383773 0.212184 -0.014477 -0.021948 -0.007964 -0.026987 2 S 0.212184 15.731075 -0.061612 -0.040366 0.000386 0.000345 3 S -0.014477 -0.061612 15.926721 0.284065 -0.003722 0.000685 4 S -0.021948 -0.040366 0.284065 16.293566 -0.009599 -0.016075 5 N -0.007964 0.000386 -0.003722 -0.009599 6.503335 -0.002458 6 N -0.026987 0.000345 0.000685 -0.016075 -0.002458 6.712383 7 N -0.006685 0.001389 0.001576 -0.010968 0.030074 0.037675 8 C -0.000435 -0.000152 0.000102 -0.045118 0.219760 0.001612 9 C 0.001254 -0.000084 -0.002459 -0.022269 0.224472 -0.050774 10 C 0.001408 -0.000024 0.000772 0.000460 -0.050673 0.191986 11 C -0.012612 -0.001131 -0.000921 -0.010592 -0.000957 0.246469 12 C -0.007279 -0.000675 0.000170 -0.001586 -0.006818 0.271460 13 C -0.001761 0.000523 -0.000036 0.002100 -0.010214 -0.078194 14 C -0.058299 -0.001512 -0.000089 0.000806 0.001306 0.002293 15 C -0.006676 0.000272 -0.000242 -0.000780 -0.021365 -0.003265 16 C 0.003228 -0.000055 -0.000069 0.005320 0.186642 -0.015938 17 H -0.000036 0.000007 0.000684 0.001606 -0.027181 -0.000335 18 H 0.000160 0.000049 0.003876 -0.000836 -0.055934 0.000238 19 H 0.000309 0.000130 -0.000470 0.015498 -0.037553 0.000471 20 H 0.000448 -0.000025 0.000476 0.018459 -0.055303 -0.003273 21 H -0.000041 0.000003 -0.000022 0.001344 -0.033405 0.007766 22 H -0.000113 0.000002 0.000009 -0.000373 -0.004212 -0.032264 23 H -0.000087 0.000003 0.000004 0.000071 0.004996 -0.019911 24 H 0.000181 0.000029 -0.000010 0.000918 -0.000075 -0.028687 25 H 0.000875 -0.000331 -0.000045 0.007006 -0.000579 -0.046199 26 H 0.018842 0.003060 0.000222 -0.001025 0.000605 -0.065013 27 H 0.022483 0.000281 0.000002 0.000662 0.000555 -0.065030 28 H 0.000869 -0.000002 0.000003 -0.000098 0.000072 -0.031969 29 H -0.000137 0.000004 0.000001 -0.000130 0.001785 -0.007704 30 H 0.000055 0.000003 0.000002 -0.000063 0.000319 0.006150 31 H 0.014114 -0.000009 -0.000019 0.000198 0.000027 -0.000579 32 H 0.004337 0.000479 -0.000017 0.000205 0.000123 0.000249 33 H 0.001971 -0.000052 0.000004 -0.000034 0.000048 -0.000222 34 H 0.000078 0.000057 0.000031 0.000899 -0.007473 0.000037 35 H -0.000101 0.000003 0.000007 -0.000062 0.008548 -0.000301 36 H -0.000159 0.000001 0.000007 -0.000146 -0.034987 0.001981 37 H -0.000056 0.000000 -0.000016 0.000004 -0.024644 -0.000349 38 S -0.086943 0.278335 0.087409 -0.072875 0.000175 0.000003 39 Ni 0.054719 -0.041465 -0.080007 0.029712 0.120996 -0.062115 7 8 9 10 11 12 1 S -0.006685 -0.000435 0.001254 0.001408 -0.012612 -0.007279 2 S 0.001389 -0.000152 -0.000084 -0.000024 -0.001131 -0.000675 3 S 0.001576 0.000102 -0.002459 0.000772 -0.000921 0.000170 4 S -0.010968 -0.045118 -0.022269 0.000460 -0.010592 -0.001586 5 N 0.030074 0.219760 0.224472 -0.050673 -0.000957 -0.006818 6 N 0.037675 0.001612 -0.050774 0.191986 0.246469 0.271460 7 N 6.491472 0.001217 -0.003347 -0.021065 0.000452 -0.028065 8 C 0.001217 4.767983 -0.009274 0.002347 0.000359 -0.000327 9 C -0.003347 -0.009274 5.111571 0.198308 0.027835 0.002532 10 C -0.021065 0.002347 0.198308 5.010659 -0.033854 -0.009971 11 C 0.000452 0.000359 0.027835 -0.033854 4.706979 -0.007175 12 C -0.028065 -0.000327 0.002532 -0.009971 -0.007175 5.002246 13 C 0.211878 0.001411 0.007912 0.043809 0.005005 0.193488 14 C 0.223823 0.000436 -0.000106 0.000694 0.000094 0.019571 15 C 0.228861 0.024821 0.011479 -0.001441 0.000154 0.006300 16 C -0.056630 -0.029552 -0.027500 0.041439 0.001008 0.008038 17 H -0.000031 0.416358 -0.007582 -0.000400 -0.000002 -0.000033 18 H 0.000701 0.425998 0.005570 -0.000375 -0.000019 0.000096 19 H 0.000090 0.408697 -0.000342 0.001071 -0.000060 0.000013 20 H 0.000554 -0.006852 0.433505 -0.019531 -0.003109 0.000598 21 H 0.000169 -0.004189 0.425072 -0.036424 -0.000020 -0.000725 22 H 0.002719 -0.000081 -0.029493 0.410825 0.002353 -0.007148 23 H 0.000463 -0.000493 -0.054273 0.395381 -0.008468 -0.000806 24 H 0.000248 0.000012 -0.001569 -0.018546 0.422725 -0.011045 25 H 0.000127 0.000081 0.005092 0.006674 0.408682 0.005549 26 H 0.000326 0.000046 -0.001081 0.008550 0.401651 -0.000461 27 H -0.003541 0.000052 -0.000192 0.009159 -0.010464 0.423013 28 H 0.010127 0.000026 -0.001153 -0.021600 -0.003229 0.420979 29 H -0.043257 0.000046 -0.003274 -0.001180 -0.000150 -0.018448 30 H -0.026698 0.000044 0.000198 0.000017 -0.000608 -0.037869 31 H -0.034001 0.000005 0.000010 -0.000196 -0.000120 -0.002839 32 H -0.045348 -0.000024 -0.000029 0.000050 0.000005 -0.000738 33 H -0.028950 -0.000047 -0.000042 0.000069 -0.000007 0.000363 34 H -0.054348 0.001111 -0.000201 -0.000127 -0.000008 -0.000181 35 H -0.038607 -0.000482 -0.000199 -0.000051 0.000006 -0.000769 36 H -0.003586 0.002472 -0.008656 -0.005072 -0.000062 -0.004029 37 H 0.005263 -0.015335 -0.002195 -0.001933 0.000030 0.000173 38 S -0.000060 -0.001060 -0.000050 -0.000006 -0.000121 0.000026 39 Ni 0.034469 -0.020520 0.008508 0.026726 -0.000272 -0.021859 13 14 15 16 17 18 1 S -0.001761 -0.058299 -0.006676 0.003228 -0.000036 0.000160 2 S 0.000523 -0.001512 0.000272 -0.000055 0.000007 0.000049 3 S -0.000036 -0.000089 -0.000242 -0.000069 0.000684 0.003876 4 S 0.002100 0.000806 -0.000780 0.005320 0.001606 -0.000836 5 N -0.010214 0.001306 -0.021365 0.186642 -0.027181 -0.055934 6 N -0.078194 0.002293 -0.003265 -0.015938 -0.000335 0.000238 7 N 0.211878 0.223823 0.228861 -0.056630 -0.000031 0.000701 8 C 0.001411 0.000436 0.024821 -0.029552 0.416358 0.425998 9 C 0.007912 -0.000106 0.011479 -0.027500 -0.007582 0.005570 10 C 0.043809 0.000694 -0.001441 0.041439 -0.000400 -0.000375 11 C 0.005005 0.000094 0.000154 0.001008 -0.000002 -0.000019 12 C 0.193488 0.019571 0.006300 0.008038 -0.000033 0.000096 13 C 5.078892 -0.032883 -0.011761 0.029139 0.000015 -0.000333 14 C -0.032883 4.768557 -0.010891 0.003844 -0.000009 -0.000097 15 C -0.011761 -0.010891 5.059946 0.201527 0.000303 0.003636 16 C 0.029139 0.003844 0.201527 5.081921 -0.017814 0.003750 17 H 0.000015 -0.000009 0.000303 -0.017814 0.555063 -0.011350 18 H -0.000333 -0.000097 0.003636 0.003750 -0.011350 0.559591 19 H 0.000011 0.000044 -0.001965 0.008840 -0.014802 -0.017566 20 H -0.000713 0.000025 -0.000581 0.008164 -0.002944 0.001126 21 H 0.000011 0.000023 0.000523 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0.406590 0.006260 -0.004985 38 S -0.000022 -0.000359 0.000068 0.000009 -0.000009 -0.000014 39 Ni 0.027936 -0.023125 -0.059748 0.009544 0.006298 -0.003407 19 20 21 22 23 24 1 S 0.000309 0.000448 -0.000041 -0.000113 -0.000087 0.000181 2 S 0.000130 -0.000025 0.000003 0.000002 0.000003 0.000029 3 S -0.000470 0.000476 -0.000022 0.000009 0.000004 -0.000010 4 S 0.015498 0.018459 0.001344 -0.000373 0.000071 0.000918 5 N -0.037553 -0.055303 -0.033405 -0.004212 0.004996 -0.000075 6 N 0.000471 -0.003273 0.007766 -0.032264 -0.019911 -0.028687 7 N 0.000090 0.000554 0.000169 0.002719 0.000463 0.000248 8 C 0.408697 -0.006852 -0.004189 -0.000081 -0.000493 0.000012 9 C -0.000342 0.433505 0.425072 -0.029493 -0.054273 -0.001569 10 C 0.001071 -0.019531 -0.036424 0.410825 0.395381 -0.018546 11 C -0.000060 -0.003109 -0.000020 0.002353 -0.008468 0.422725 12 C 0.000013 0.000598 -0.000725 -0.007148 -0.000806 -0.011045 13 C 0.000011 -0.000713 0.000011 -0.007832 -0.004075 -0.001103 14 C 0.000044 0.000025 0.000023 0.000118 0.000045 0.000014 15 C -0.001965 -0.000581 0.000523 -0.002522 0.000087 -0.000016 16 C 0.008840 0.008164 -0.013644 -0.004233 0.000387 -0.000039 17 H -0.014802 -0.002944 0.007126 -0.000112 -0.000035 -0.000002 18 H -0.017566 0.001126 -0.000391 0.000047 0.000030 0.000001 19 H 0.574100 0.003528 -0.001609 -0.000012 -0.000003 0.000004 20 H 0.003528 0.521548 0.008952 0.003855 -0.001282 0.000100 21 H -0.001609 0.008952 0.497922 0.002393 0.001463 0.000100 22 H -0.000012 0.003855 0.002393 0.538222 0.021906 0.001915 23 H -0.000003 -0.001282 0.001463 0.021906 0.541160 0.009853 24 H 0.000004 0.000100 0.000100 0.001915 0.009853 0.569765 25 H 0.000006 0.001632 0.000038 0.000367 -0.005935 -0.018223 26 H -0.000000 -0.000323 -0.000004 -0.000915 -0.000822 -0.021003 27 H 0.000000 0.000008 0.000049 -0.000571 -0.000738 -0.004456 28 H 0.000001 0.000036 0.000105 0.005972 0.004725 0.012627 29 H -0.000002 0.000074 0.000160 -0.005842 0.000273 -0.000101 30 H -0.000001 0.000014 -0.000011 0.000771 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0.010127 -0.043257 -0.026698 8 C 0.000081 0.000046 0.000052 0.000026 0.000046 0.000044 9 C 0.005092 -0.001081 -0.000192 -0.001153 -0.003274 0.000198 10 C 0.006674 0.008550 0.009159 -0.021600 -0.001180 0.000017 11 C 0.408682 0.401651 -0.010464 -0.003229 -0.000150 -0.000608 12 C 0.005549 -0.000461 0.423013 0.420979 -0.018448 -0.037869 13 C -0.000098 0.001223 -0.010857 -0.052067 0.419260 0.407780 14 C -0.000013 -0.000251 -0.002772 0.000236 0.000823 -0.009131 15 C 0.000072 0.000009 0.001059 -0.000023 -0.002566 -0.000081 16 C -0.000478 0.000068 -0.000682 -0.000574 -0.009789 -0.003522 17 H 0.000001 0.000001 0.000000 -0.000002 0.000014 -0.000001 18 H 0.000006 -0.000004 -0.000004 0.000002 0.000002 -0.000001 19 H 0.000006 -0.000000 0.000000 0.000001 -0.000002 -0.000001 20 H 0.001632 -0.000323 0.000008 0.000036 0.000074 0.000014 21 H 0.000038 -0.000004 0.000049 0.000105 0.000160 -0.000011 22 H 0.000367 -0.000915 -0.000571 0.005972 -0.005842 0.000771 23 H -0.005935 -0.000822 -0.000738 0.004725 0.000273 -0.000006 24 H -0.018223 -0.021003 -0.004456 0.012627 -0.000101 0.000088 25 H 0.593390 -0.016976 0.000983 -0.000649 0.000064 0.000040 26 H -0.016976 0.627836 0.006908 -0.002170 -0.000019 -0.000078 27 H 0.000983 0.006908 0.543685 0.002692 0.005044 -0.003152 28 H -0.000649 -0.002170 0.002692 0.539785 -0.001629 0.001722 29 H 0.000064 -0.000019 0.005044 -0.001629 0.525516 0.012944 30 H 0.000040 -0.000078 -0.003152 0.001722 0.012944 0.509375 31 H -0.000003 0.000137 0.003075 -0.000042 0.000691 -0.006433 32 H -0.000000 -0.000006 -0.000220 0.000017 -0.000497 0.000427 33 H 0.000000 -0.000003 0.000006 -0.000077 0.000650 0.003376 34 H 0.000001 0.000003 0.000021 0.000036 0.000334 -0.000155 35 H 0.000002 0.000000 0.000029 -0.000032 0.001622 0.001696 36 H 0.000001 0.000001 0.000053 0.000265 -0.005906 0.000622 37 H -0.000003 0.000001 0.000015 -0.000025 0.000876 -0.000075 38 S 0.000040 0.000226 0.000098 0.000000 -0.000000 -0.000001 39 Ni -0.006309 -0.001322 -0.017746 -0.006095 0.001548 0.004950 31 32 33 34 35 36 1 S 0.014114 0.004337 0.001971 0.000078 -0.000101 -0.000159 2 S -0.000009 0.000479 -0.000052 0.000057 0.000003 0.000001 3 S -0.000019 -0.000017 0.000004 0.000031 0.000007 0.000007 4 S 0.000198 0.000205 -0.000034 0.000899 -0.000062 -0.000146 5 N 0.000027 0.000123 0.000048 -0.007473 0.008548 -0.034987 6 N -0.000579 0.000249 -0.000222 0.000037 -0.000301 0.001981 7 N -0.034001 -0.045348 -0.028950 -0.054348 -0.038607 -0.003586 8 C 0.000005 -0.000024 -0.000047 0.001111 -0.000482 0.002472 9 C 0.000010 -0.000029 -0.000042 -0.000201 -0.000199 -0.008656 10 C -0.000196 0.000050 0.000069 -0.000127 -0.000051 -0.005072 11 C -0.000120 0.000005 -0.000007 -0.000008 0.000006 -0.000062 12 C -0.002839 -0.000738 0.000363 -0.000181 -0.000769 -0.004029 13 C 0.013022 0.007576 -0.014671 0.006709 -0.010980 -0.003905 14 C 0.404618 0.423392 0.415773 -0.003533 -0.006121 -0.000080 15 C 0.007966 -0.002595 -0.011150 0.460780 0.427153 -0.015102 16 C -0.000409 0.000324 0.000312 -0.031805 -0.038818 0.415990 17 H 0.000000 0.000001 0.000000 0.000066 0.000109 0.000930 18 H -0.000009 0.000054 -0.000006 -0.000273 0.000138 0.000486 19 H -0.000000 -0.000002 -0.000000 -0.000084 -0.000007 -0.000623 20 H -0.000002 0.000002 -0.000000 0.000059 0.000029 0.000272 21 H 0.000001 -0.000001 -0.000001 0.000023 0.000022 0.000962 22 H -0.000009 0.000003 -0.000013 0.000020 0.000032 -0.004335 23 H -0.000003 0.000000 -0.000001 0.000009 -0.000023 0.000511 24 H -0.000002 -0.000000 -0.000001 -0.000000 -0.000002 0.000009 25 H -0.000003 -0.000000 0.000000 0.000001 0.000002 0.000001 26 H 0.000137 -0.000006 -0.000003 0.000003 0.000000 0.000001 27 H 0.003075 -0.000220 0.000006 0.000021 0.000029 0.000053 28 H -0.000042 0.000017 -0.000077 0.000036 -0.000032 0.000265 29 H 0.000691 -0.000497 0.000650 0.000334 0.001622 -0.005906 30 H -0.006433 0.000427 0.003376 -0.000155 0.001696 0.000622 31 H 0.571240 -0.014325 -0.016018 0.000503 -0.000451 0.000036 32 H -0.014325 0.552518 -0.012117 0.001250 -0.001106 -0.000026 33 H -0.016018 -0.012117 0.551251 -0.002707 0.007541 0.000040 34 H 0.000503 0.001250 -0.002707 0.481029 0.011317 0.003047 35 H -0.000451 -0.001106 0.007541 0.011317 0.500839 0.001722 36 H 0.000036 -0.000026 0.000040 0.003047 0.001722 0.516706 37 H 0.000035 -0.000044 0.000026 -0.001651 -0.000041 0.012186 38 S 0.000113 0.000079 -0.000000 -0.000034 -0.000001 -0.000000 39 Ni -0.010796 -0.004512 0.009940 -0.013705 0.004792 0.001746 37 38 39 1 S -0.000056 -0.086943 0.054719 2 S 0.000000 0.278335 -0.041465 3 S -0.000016 0.087409 -0.080007 4 S 0.000004 -0.072875 0.029712 5 N -0.024644 0.000175 0.120996 6 N -0.000349 0.000003 -0.062115 7 N 0.005263 -0.000060 0.034469 8 C -0.015335 -0.001060 -0.020520 9 C -0.002195 -0.000050 0.008508 10 C -0.001933 -0.000006 0.026726 11 C 0.000030 -0.000121 -0.000272 12 C 0.000173 0.000026 -0.021859 13 C 0.000031 -0.000022 0.027936 14 C -0.000559 -0.000359 -0.023125 15 C -0.032299 0.000068 -0.059748 16 C 0.406590 0.000009 0.009544 17 H 0.006260 -0.000009 0.006298 18 H -0.004985 -0.000014 -0.003407 19 H 0.000309 0.000437 -0.013879 20 H -0.000442 0.000088 -0.023733 21 H 0.001997 0.000001 0.002892 22 H 0.000289 -0.000000 -0.004040 23 H -0.000105 0.000000 -0.000971 24 H -0.000002 -0.000001 -0.002262 25 H -0.000003 0.000040 -0.006309 26 H 0.000001 0.000226 -0.001322 27 H 0.000015 0.000098 -0.017746 28 H -0.000025 0.000000 -0.006095 29 H 0.000876 -0.000000 0.001548 30 H -0.000075 -0.000001 0.004950 31 H 0.000035 0.000113 -0.010796 32 H -0.000044 0.000079 -0.004512 33 H 0.000026 -0.000000 0.009940 34 H -0.001651 -0.000034 -0.013705 35 H -0.000041 -0.000001 0.004792 36 H 0.012186 -0.000000 0.001746 37 H 0.504852 0.000001 0.007309 38 S 0.000001 15.946481 -0.009300 39 Ni 0.007309 -0.009300 27.765001 Mulliken charges: 1 1 S -0.468491 2 S -0.081123 3 S -0.142596 4 S -0.407957 5 N 0.090891 6 N 0.075837 7 N 0.121515 8 C -0.141054 9 C -0.237173 10 C -0.127936 11 C -0.129847 12 C -0.185772 13 C -0.216229 14 C -0.116702 15 C -0.249945 16 C -0.164533 17 H 0.087835 18 H 0.090043 19 H 0.075420 20 H 0.114560 21 H 0.131370 22 H 0.112302 23 H 0.116669 24 H 0.088557 25 H 0.065112 26 H 0.041761 27 H 0.100494 28 H 0.121140 29 H 0.128902 30 H 0.137292 31 H 0.070476 32 H 0.090515 33 H 0.094749 34 H 0.148862 35 H 0.132548 36 H 0.126628 37 H 0.138511 38 S -0.142733 39 Ni 0.310102 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.468491 2 S -0.081123 3 S -0.142596 4 S -0.407957 5 N 0.090891 6 N 0.075837 7 N 0.121515 8 C 0.112244 9 C 0.008757 10 C 0.101035 11 C 0.065583 12 C 0.035862 13 C 0.049965 14 C 0.139039 15 C 0.031466 16 C 0.100606 38 S -0.142733 39 Ni 0.310102 Electronic spatial extent (au): = 6259.8998 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 16.1582 Y= 1.0617 Z= -1.8724 Tot= 16.3010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.8947 YY= -154.2193 ZZ= -149.3881 XY= -0.4211 XZ= -2.7899 YZ= -0.7360 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3940 YY= -0.7186 ZZ= 4.1126 XY= -0.4211 XZ= -2.7899 YZ= -0.7360 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 147.4093 YYY= 7.5500 ZZZ= -14.1245 XYY= 51.4666 XXY= 0.4229 XXZ= -12.3007 XZZ= 38.2546 YZZ= -0.5378 YYZ= -14.2949 XYZ= 6.8884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4930.6836 YYYY= -2189.6218 ZZZZ= -1613.8549 XXXY= -2.5938 XXXZ= -13.0488 YYYX= -6.0579 YYYZ= 0.1288 ZZZX= -19.5155 ZZZY= 5.1589 XXYY= -1166.0150 XXZZ= -1056.6523 YYZZ= -626.3335 XXYZ= -8.8501 YYXZ= -12.5730 ZZXY= 2.0306 N-N= 3.070035860849D+03 E-N=-1.567703965026D+04 KE= 4.006609641096D+03 Unable to Open any file for archive entry. 1\1\GINC-CX3-3-21\FOpt\RMN15L\def2TZVPP\C9H21N3Ni1S5\RZEPA\27-Feb-2026 \0\\# opt scf(qc) freq scrf=(cpcm,solvent=dichloromethane) def2tzvpp m n15l\\WIQLUD\\0,1\S,-1.0659127732,-1.7932692944,-0.3135674351\S,-2.959 9578304,-1.3353561251,0.2793732596\S,-2.5465475944,1.6936481882,-0.844 2763558\S,-1.2549714561,1.2085709241,0.5910250906\N,1.6572953374,1.525 7914115,-0.4648524587\N,1.5727723212,-0.259997012,1.7758068905\N,1.883 8951823,-1.2271381143,-0.9807304943\C,1.0750206935,2.6489778671,-1.242 5305309\C,2.0272486915,2.004394842,0.8969909367\C,2.5200414525,0.86354 5489,1.804282957\C,0.6972271673,-0.2857566847,2.9451579255\C,2.1587255 412,-1.5730449868,1.5047531238\C,2.8184488328,-1.6367007572,0.12558721 87\C,1.529668191,-2.4354722904,-1.7630439089\C,2.5301690327,-0.2662825 968,-1.9171970054\C,2.8603505717,1.0341336126,-1.2054626915\H,1.833355 8827,3.4431650252,-1.384928912\H,0.752675138,2.2698529675,-2.225786561 5\H,0.207116263,3.0594348619,-0.7141124675\H,1.116377851,2.4534189913, 1.3291425511\H,2.7988490579,2.7980622697,0.8228933241\H,3.5235337635,0 .5218970867,1.5055474129\H,2.6340876612,1.263384182,2.8301508737\H,1.2 341683677,-0.5967088855,3.8678231998\H,0.2772105725,0.7211457343,3.105 3751533\H,-0.1390715806,-0.9814895587,2.7555324857\H,1.3289777826,-2.3 040334851,1.539436387\H,2.9085534177,-1.8768074723,2.2708803547\H,3.72 0123073,-1.0089825815,0.0897441912\H,3.1616575665,-2.669530019,-0.0545 647281\H,1.1008044263,-3.1943345368,-1.0920217427\H,0.7880387191,-2.17 23107985,-2.5305893879\H,2.4375280722,-2.8491033988,-2.2415085559\H,1. 8024646267,-0.0810268032,-2.7275312152\H,3.4440523816,-0.710743876,-2. 3626261242\H,3.6953953837,0.9057585938,-0.5041166345\H,3.1892919356,1. 7867385342,-1.9418672268\S,-3.7265125477,-0.1516302326,-1.1474973646\N i,0.304967225,-0.0692500614,-0.2562764744\\Version=ES64L-G16RevC.01\St ate=1-A\HF=-4018.6941603\RMSD=2.592e-09\RMSF=5.201e-05\Dipole=6.399920 6,0.4131473,0.0244539\Quadrupole=-1.9437367,-0.5685871,2.5123238,-0.33 12604,-2.6749367,-0.4787154\PG=C01 [X(C9H21N3Ni1S5)]\\@ The archive entry for this job was punched. I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 11 days 16 hours 55 minutes 50.8 seconds. Elapsed time: 0 days 17 hours 45 minutes 40.3 seconds. File lengths (MBytes): RWF= 984 Int= 0 D2E= 0 Chk= 72 Scr= 16 Normal termination of Gaussian 16 at Fri Feb 27 05:29:54 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=2,8=3,38=6,98=1/8; 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" ------ WIQLUD ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-1.0659127732,-1.7932692944,-0.3135674351 S,0,-2.9599578304,-1.3353561251,0.2793732596 S,0,-2.5465475944,1.6936481882,-0.8442763558 S,0,-1.2549714561,1.2085709241,0.5910250906 N,0,1.6572953374,1.5257914115,-0.4648524587 N,0,1.5727723212,-0.259997012,1.7758068905 N,0,1.8838951823,-1.2271381143,-0.9807304943 C,0,1.0750206935,2.6489778671,-1.2425305309 C,0,2.0272486915,2.004394842,0.8969909367 C,0,2.5200414525,0.863545489,1.804282957 C,0,0.6972271673,-0.2857566847,2.9451579255 C,0,2.1587255412,-1.5730449868,1.5047531238 C,0,2.8184488328,-1.6367007572,0.1255872187 C,0,1.529668191,-2.4354722904,-1.7630439089 C,0,2.5301690327,-0.2662825968,-1.9171970054 C,0,2.8603505717,1.0341336126,-1.2054626915 H,0,1.8333558827,3.4431650252,-1.384928912 H,0,0.752675138,2.2698529675,-2.2257865615 H,0,0.207116263,3.0594348619,-0.7141124675 H,0,1.116377851,2.4534189913,1.3291425511 H,0,2.7988490579,2.7980622697,0.8228933241 H,0,3.5235337635,0.5218970867,1.5055474129 H,0,2.6340876612,1.263384182,2.8301508737 H,0,1.2341683677,-0.5967088855,3.8678231998 H,0,0.2772105725,0.7211457343,3.1053751533 H,0,-0.1390715806,-0.9814895587,2.7555324857 H,0,1.3289777826,-2.3040334851,1.539436387 H,0,2.9085534177,-1.8768074723,2.2708803547 H,0,3.720123073,-1.0089825815,0.0897441912 H,0,3.1616575665,-2.669530019,-0.0545647281 H,0,1.1008044263,-3.1943345368,-1.0920217427 H,0,0.7880387191,-2.1723107985,-2.5305893879 H,0,2.4375280722,-2.8491033988,-2.2415085559 H,0,1.8024646267,-0.0810268032,-2.7275312152 H,0,3.4440523816,-0.710743876,-2.3626261242 H,0,3.6953953837,0.9057585938,-0.5041166345 H,0,3.1892919356,1.7867385342,-1.9418672268 S,0,-3.7265125477,-0.1516302326,-1.1474973646 Ni,0,0.304967225,-0.0692500614,-0.2562764744 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0368 calculate D2E/DX2 analytically ! ! R2 R(1,39) 2.2034 calculate D2E/DX2 analytically ! ! R3 R(2,38) 2.0062 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.9909 calculate D2E/DX2 analytically ! ! R5 R(3,38) 2.2112 calculate D2E/DX2 analytically ! ! R6 R(4,39) 2.1873 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.4851 calculate D2E/DX2 analytically ! ! R8 R(5,9) 1.4901 calculate D2E/DX2 analytically ! ! R9 R(5,16) 1.4959 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.4699 calculate D2E/DX2 analytically ! ! R11 R(6,11) 1.461 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.4632 calculate D2E/DX2 analytically ! ! R13 R(6,39) 2.4027 calculate D2E/DX2 analytically ! ! R14 R(7,13) 1.505 calculate D2E/DX2 analytically ! ! R15 R(7,14) 1.4824 calculate D2E/DX2 analytically ! ! R16 R(7,15) 1.4893 calculate D2E/DX2 analytically ! ! R17 R(8,17) 1.1073 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.102 calculate D2E/DX2 analytically ! ! R19 R(8,19) 1.0959 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.5387 calculate D2E/DX2 analytically ! ! R21 R(9,20) 1.1037 calculate D2E/DX2 analytically ! ! R22 R(9,21) 1.1094 calculate D2E/DX2 analytically ! ! R23 R(10,22) 1.1013 calculate D2E/DX2 analytically ! ! R24 R(10,23) 1.1069 calculate D2E/DX2 analytically ! ! R25 R(11,24) 1.1119 calculate D2E/DX2 analytically ! ! R26 R(11,25) 1.1027 calculate D2E/DX2 analytically ! ! R27 R(11,26) 1.1043 calculate D2E/DX2 analytically ! ! R28 R(12,13) 1.5302 calculate D2E/DX2 analytically ! ! R29 R(12,27) 1.1064 calculate D2E/DX2 analytically ! ! R30 R(12,28) 1.1142 calculate D2E/DX2 analytically ! ! R31 R(13,29) 1.0992 calculate D2E/DX2 analytically ! ! R32 R(13,30) 1.1032 calculate D2E/DX2 analytically ! ! R33 R(14,31) 1.1 calculate D2E/DX2 analytically ! ! R34 R(14,32) 1.0993 calculate D2E/DX2 analytically ! ! R35 R(14,33) 1.1064 calculate D2E/DX2 analytically ! ! R36 R(15,16) 1.5188 calculate D2E/DX2 analytically ! ! R37 R(15,34) 1.1048 calculate D2E/DX2 analytically ! ! R38 R(15,35) 1.1096 calculate D2E/DX2 analytically ! ! R39 R(16,36) 1.098 calculate D2E/DX2 analytically ! ! R40 R(16,37) 1.1031 calculate D2E/DX2 analytically ! ! A1 A(2,1,39) 113.2712 calculate D2E/DX2 analytically ! ! A2 A(1,2,38) 106.3147 calculate D2E/DX2 analytically ! ! A3 A(4,3,38) 103.9885 calculate D2E/DX2 analytically ! ! A4 A(3,4,39) 109.0108 calculate D2E/DX2 analytically ! ! A5 A(8,5,9) 109.4515 calculate D2E/DX2 analytically ! ! A6 A(8,5,16) 107.7377 calculate D2E/DX2 analytically ! ! A7 A(9,5,16) 111.0003 calculate D2E/DX2 analytically ! ! A8 A(10,6,11) 112.5925 calculate D2E/DX2 analytically ! ! A9 A(10,6,12) 115.5603 calculate D2E/DX2 analytically ! ! A10 A(10,6,39) 107.2028 calculate D2E/DX2 analytically ! ! A11 A(11,6,12) 111.8654 calculate D2E/DX2 analytically ! ! A12 A(11,6,39) 111.2287 calculate D2E/DX2 analytically ! ! A13 A(12,6,39) 97.2313 calculate D2E/DX2 analytically ! ! A14 A(13,7,14) 108.3299 calculate D2E/DX2 analytically ! ! A15 A(13,7,15) 111.6133 calculate D2E/DX2 analytically ! ! A16 A(14,7,15) 107.3228 calculate D2E/DX2 analytically ! ! A17 A(5,8,17) 109.9552 calculate D2E/DX2 analytically ! ! A18 A(5,8,18) 108.7674 calculate D2E/DX2 analytically ! ! A19 A(5,8,19) 109.9559 calculate D2E/DX2 analytically ! ! A20 A(17,8,18) 109.4105 calculate D2E/DX2 analytically ! ! A21 A(17,8,19) 109.6187 calculate D2E/DX2 analytically ! ! A22 A(18,8,19) 109.1123 calculate D2E/DX2 analytically ! ! A23 A(5,9,10) 112.3497 calculate D2E/DX2 analytically ! ! A24 A(5,9,20) 106.4764 calculate D2E/DX2 analytically ! ! A25 A(5,9,21) 109.9624 calculate D2E/DX2 analytically ! ! A26 A(10,9,20) 109.5782 calculate D2E/DX2 analytically ! ! A27 A(10,9,21) 110.3078 calculate D2E/DX2 analytically ! ! A28 A(20,9,21) 108.0056 calculate D2E/DX2 analytically ! ! A29 A(6,10,9) 110.4217 calculate D2E/DX2 analytically ! ! A30 A(6,10,22) 110.1713 calculate D2E/DX2 analytically ! ! A31 A(6,10,23) 111.1286 calculate D2E/DX2 analytically ! ! A32 A(9,10,22) 111.2154 calculate D2E/DX2 analytically ! ! A33 A(9,10,23) 108.1587 calculate D2E/DX2 analytically ! ! A34 A(22,10,23) 105.6381 calculate D2E/DX2 analytically ! ! A35 A(6,11,24) 112.3145 calculate D2E/DX2 analytically ! ! A36 A(6,11,25) 109.1747 calculate D2E/DX2 analytically ! ! A37 A(6,11,26) 109.1179 calculate D2E/DX2 analytically ! ! A38 A(24,11,25) 108.5865 calculate D2E/DX2 analytically ! ! A39 A(24,11,26) 109.3915 calculate D2E/DX2 analytically ! ! A40 A(25,11,26) 108.1672 calculate D2E/DX2 analytically ! ! A41 A(6,12,13) 112.1455 calculate D2E/DX2 analytically ! ! A42 A(6,12,27) 106.6648 calculate D2E/DX2 analytically ! ! A43 A(6,12,28) 112.754 calculate D2E/DX2 analytically ! ! A44 A(13,12,27) 108.9124 calculate D2E/DX2 analytically ! ! A45 A(13,12,28) 108.5575 calculate D2E/DX2 analytically ! ! A46 A(27,12,28) 107.6397 calculate D2E/DX2 analytically ! ! A47 A(7,13,12) 112.5509 calculate D2E/DX2 analytically ! ! A48 A(7,13,29) 109.2679 calculate D2E/DX2 analytically ! ! A49 A(7,13,30) 109.1429 calculate D2E/DX2 analytically ! ! A50 A(12,13,29) 111.0566 calculate D2E/DX2 analytically ! ! A51 A(12,13,30) 108.6794 calculate D2E/DX2 analytically ! ! A52 A(29,13,30) 105.9093 calculate D2E/DX2 analytically ! ! A53 A(7,14,31) 109.4845 calculate D2E/DX2 analytically ! ! A54 A(7,14,32) 109.5453 calculate D2E/DX2 analytically ! ! A55 A(7,14,33) 109.6857 calculate D2E/DX2 analytically ! ! A56 A(31,14,32) 109.1503 calculate D2E/DX2 analytically ! ! A57 A(31,14,33) 109.013 calculate D2E/DX2 analytically ! ! A58 A(32,14,33) 109.9454 calculate D2E/DX2 analytically ! ! A59 A(7,15,16) 110.6156 calculate D2E/DX2 analytically ! ! A60 A(7,15,34) 106.4736 calculate D2E/DX2 analytically ! ! A61 A(7,15,35) 110.5738 calculate D2E/DX2 analytically ! ! A62 A(16,15,34) 110.0812 calculate D2E/DX2 analytically ! ! A63 A(16,15,35) 110.6127 calculate D2E/DX2 analytically ! ! A64 A(34,15,35) 108.3755 calculate D2E/DX2 analytically ! ! A65 A(5,16,15) 109.7916 calculate D2E/DX2 analytically ! ! A66 A(5,16,36) 109.5009 calculate D2E/DX2 analytically ! ! A67 A(5,16,37) 110.2486 calculate D2E/DX2 analytically ! ! A68 A(15,16,36) 111.38 calculate D2E/DX2 analytically ! ! A69 A(15,16,37) 109.6423 calculate D2E/DX2 analytically ! ! A70 A(36,16,37) 106.2234 calculate D2E/DX2 analytically ! ! A71 A(2,38,3) 101.0093 calculate D2E/DX2 analytically ! ! A72 A(1,39,4) 91.344 calculate D2E/DX2 analytically ! ! A73 A(1,39,6) 106.7482 calculate D2E/DX2 analytically ! ! A74 A(4,39,6) 95.4556 calculate D2E/DX2 analytically ! ! D1 D(39,1,2,38) 68.9667 calculate D2E/DX2 analytically ! ! D2 D(2,1,39,4) 3.6097 calculate D2E/DX2 analytically ! ! D3 D(2,1,39,6) 99.716 calculate D2E/DX2 analytically ! ! D4 D(1,2,38,3) -69.9915 calculate D2E/DX2 analytically ! ! D5 D(38,3,4,39) 74.9115 calculate D2E/DX2 analytically ! ! D6 D(4,3,38,2) 3.6343 calculate D2E/DX2 analytically ! ! D7 D(3,4,39,1) -75.3297 calculate D2E/DX2 analytically ! ! D8 D(3,4,39,6) 177.7047 calculate D2E/DX2 analytically ! ! D9 D(9,5,8,17) 63.4248 calculate D2E/DX2 analytically ! ! D10 D(9,5,8,18) -176.7874 calculate D2E/DX2 analytically ! ! D11 D(9,5,8,19) -57.363 calculate D2E/DX2 analytically ! ! D12 D(16,5,8,17) -57.3724 calculate D2E/DX2 analytically ! ! D13 D(16,5,8,18) 62.4153 calculate D2E/DX2 analytically ! ! D14 D(16,5,8,19) -178.1602 calculate D2E/DX2 analytically ! ! D15 D(8,5,9,10) 174.801 calculate D2E/DX2 analytically ! ! D16 D(8,5,9,20) 54.8389 calculate D2E/DX2 analytically ! ! D17 D(8,5,9,21) -61.9294 calculate D2E/DX2 analytically ! ! D18 D(16,5,9,10) -66.4052 calculate D2E/DX2 analytically ! ! D19 D(16,5,9,20) 173.6327 calculate D2E/DX2 analytically ! ! D20 D(16,5,9,21) 56.8644 calculate D2E/DX2 analytically ! ! D21 D(8,5,16,15) -103.8009 calculate D2E/DX2 analytically ! ! D22 D(8,5,16,36) 133.6207 calculate D2E/DX2 analytically ! ! D23 D(8,5,16,37) 17.0984 calculate D2E/DX2 analytically ! ! D24 D(9,5,16,15) 136.3782 calculate D2E/DX2 analytically ! ! D25 D(9,5,16,36) 13.7997 calculate D2E/DX2 analytically ! ! D26 D(9,5,16,37) -102.7225 calculate D2E/DX2 analytically ! ! D27 D(11,6,10,9) -100.5913 calculate D2E/DX2 analytically ! ! D28 D(11,6,10,22) 136.1683 calculate D2E/DX2 analytically ! ! D29 D(11,6,10,23) 19.4353 calculate D2E/DX2 analytically ! ! D30 D(12,6,10,9) 129.1564 calculate D2E/DX2 analytically ! ! D31 D(12,6,10,22) 5.916 calculate D2E/DX2 analytically ! ! D32 D(12,6,10,23) -110.817 calculate D2E/DX2 analytically ! ! D33 D(39,6,10,9) 22.0504 calculate D2E/DX2 analytically ! ! D34 D(39,6,10,22) -101.1899 calculate D2E/DX2 analytically ! ! D35 D(39,6,10,23) 142.077 calculate D2E/DX2 analytically ! ! D36 D(10,6,11,24) -72.3204 calculate D2E/DX2 analytically ! ! D37 D(10,6,11,25) 48.1768 calculate D2E/DX2 analytically ! ! D38 D(10,6,11,26) 166.2053 calculate D2E/DX2 analytically ! ! D39 D(12,6,11,24) 59.7875 calculate D2E/DX2 analytically ! ! D40 D(12,6,11,25) -179.7153 calculate D2E/DX2 analytically ! ! D41 D(12,6,11,26) -61.6868 calculate D2E/DX2 analytically ! ! D42 D(39,6,11,24) 167.3286 calculate D2E/DX2 analytically ! ! D43 D(39,6,11,25) -72.1742 calculate D2E/DX2 analytically ! ! D44 D(39,6,11,26) 45.8544 calculate D2E/DX2 analytically ! ! D45 D(10,6,12,13) -62.0808 calculate D2E/DX2 analytically ! ! D46 D(10,6,12,27) 178.7686 calculate D2E/DX2 analytically ! ! D47 D(10,6,12,28) 60.8277 calculate D2E/DX2 analytically ! ! D48 D(11,6,12,13) 167.3181 calculate D2E/DX2 analytically ! ! D49 D(11,6,12,27) 48.1675 calculate D2E/DX2 analytically ! ! D50 D(11,6,12,28) -69.7734 calculate D2E/DX2 analytically ! ! D51 D(39,6,12,13) 50.9455 calculate D2E/DX2 analytically ! ! D52 D(39,6,12,27) -68.2051 calculate D2E/DX2 analytically ! ! D53 D(39,6,12,28) 173.854 calculate D2E/DX2 analytically ! ! D54 D(10,6,39,1) 178.3014 calculate D2E/DX2 analytically ! ! D55 D(10,6,39,4) -88.6405 calculate D2E/DX2 analytically ! ! D56 D(11,6,39,1) -58.2141 calculate D2E/DX2 analytically ! ! D57 D(11,6,39,4) 34.8439 calculate D2E/DX2 analytically ! ! D58 D(12,6,39,1) 58.6599 calculate D2E/DX2 analytically ! ! D59 D(12,6,39,4) 151.718 calculate D2E/DX2 analytically ! ! D60 D(14,7,13,12) -109.0354 calculate D2E/DX2 analytically ! ! D61 D(14,7,13,29) 127.0967 calculate D2E/DX2 analytically ! ! D62 D(14,7,13,30) 11.7104 calculate D2E/DX2 analytically ! ! D63 D(15,7,13,12) 133.0179 calculate D2E/DX2 analytically ! ! D64 D(15,7,13,29) 9.15 calculate D2E/DX2 analytically ! ! D65 D(15,7,13,30) -106.2363 calculate D2E/DX2 analytically ! ! D66 D(13,7,14,31) 56.1139 calculate D2E/DX2 analytically ! ! D67 D(13,7,14,32) 175.7745 calculate D2E/DX2 analytically ! ! D68 D(13,7,14,33) -63.4642 calculate D2E/DX2 analytically ! ! D69 D(15,7,14,31) 176.7643 calculate D2E/DX2 analytically ! ! D70 D(15,7,14,32) -63.5752 calculate D2E/DX2 analytically ! ! D71 D(15,7,14,33) 57.1862 calculate D2E/DX2 analytically ! ! D72 D(13,7,15,16) -64.3869 calculate D2E/DX2 analytically ! ! D73 D(13,7,15,34) 176.0231 calculate D2E/DX2 analytically ! ! D74 D(13,7,15,35) 58.4985 calculate D2E/DX2 analytically ! ! D75 D(14,7,15,16) 177.0635 calculate D2E/DX2 analytically ! ! D76 D(14,7,15,34) 57.4736 calculate D2E/DX2 analytically ! ! D77 D(14,7,15,35) -60.051 calculate D2E/DX2 analytically ! ! D78 D(5,9,10,6) -50.1074 calculate D2E/DX2 analytically ! ! D79 D(5,9,10,22) 72.5241 calculate D2E/DX2 analytically ! ! D80 D(5,9,10,23) -171.9047 calculate D2E/DX2 analytically ! ! D81 D(20,9,10,6) 68.0373 calculate D2E/DX2 analytically ! ! D82 D(20,9,10,22) -169.3312 calculate D2E/DX2 analytically ! ! D83 D(20,9,10,23) -53.76 calculate D2E/DX2 analytically ! ! D84 D(21,9,10,6) -173.1833 calculate D2E/DX2 analytically ! ! D85 D(21,9,10,22) -50.5518 calculate D2E/DX2 analytically ! ! D86 D(21,9,10,23) 65.0194 calculate D2E/DX2 analytically ! ! D87 D(6,12,13,7) -54.1261 calculate D2E/DX2 analytically ! ! D88 D(6,12,13,29) 68.7446 calculate D2E/DX2 analytically ! ! D89 D(6,12,13,30) -175.1374 calculate D2E/DX2 analytically ! ! D90 D(27,12,13,7) 63.6956 calculate D2E/DX2 analytically ! ! D91 D(27,12,13,29) -173.4338 calculate D2E/DX2 analytically ! ! D92 D(27,12,13,30) -57.3158 calculate D2E/DX2 analytically ! ! D93 D(28,12,13,7) -179.3738 calculate D2E/DX2 analytically ! ! D94 D(28,12,13,29) -56.5032 calculate D2E/DX2 analytically ! ! D95 D(28,12,13,30) 59.6149 calculate D2E/DX2 analytically ! ! D96 D(7,15,16,5) -49.8796 calculate D2E/DX2 analytically ! ! D97 D(7,15,16,36) 71.5788 calculate D2E/DX2 analytically ! ! D98 D(7,15,16,37) -171.1439 calculate D2E/DX2 analytically ! ! D99 D(34,15,16,5) 67.5146 calculate D2E/DX2 analytically ! ! D100 D(34,15,16,36) -171.027 calculate D2E/DX2 analytically ! ! D101 D(34,15,16,37) -53.7496 calculate D2E/DX2 analytically ! ! D102 D(35,15,16,5) -172.7424 calculate D2E/DX2 analytically ! ! D103 D(35,15,16,36) -51.2841 calculate D2E/DX2 analytically ! ! D104 D(35,15,16,37) 65.9933 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 16 0 -1.065913 -1.793269 -0.313567 2 16 0 -2.959958 -1.335356 0.279373 3 16 0 -2.546548 1.693648 -0.844276 4 16 0 -1.254971 1.208571 0.591025 5 7 0 1.657295 1.525791 -0.464852 6 7 0 1.572772 -0.259997 1.775807 7 7 0 1.883895 -1.227138 -0.980730 8 6 0 1.075021 2.648978 -1.242531 9 6 0 2.027249 2.004395 0.896991 10 6 0 2.520041 0.863545 1.804283 11 6 0 0.697227 -0.285757 2.945158 12 6 0 2.158726 -1.573045 1.504753 13 6 0 2.818449 -1.636701 0.125587 14 6 0 1.529668 -2.435472 -1.763044 15 6 0 2.530169 -0.266283 -1.917197 16 6 0 2.860351 1.034134 -1.205463 17 1 0 1.833356 3.443165 -1.384929 18 1 0 0.752675 2.269853 -2.225787 19 1 0 0.207116 3.059435 -0.714112 20 1 0 1.116378 2.453419 1.329143 21 1 0 2.798849 2.798062 0.822893 22 1 0 3.523534 0.521897 1.505547 23 1 0 2.634088 1.263384 2.830151 24 1 0 1.234168 -0.596709 3.867823 25 1 0 0.277211 0.721146 3.105375 26 1 0 -0.139072 -0.981490 2.755532 27 1 0 1.328978 -2.304033 1.539436 28 1 0 2.908553 -1.876807 2.270880 29 1 0 3.720123 -1.008983 0.089744 30 1 0 3.161658 -2.669530 -0.054565 31 1 0 1.100804 -3.194335 -1.092022 32 1 0 0.788039 -2.172311 -2.530589 33 1 0 2.437528 -2.849103 -2.241509 34 1 0 1.802465 -0.081027 -2.727531 35 1 0 3.444052 -0.710744 -2.362626 36 1 0 3.695395 0.905759 -0.504117 37 1 0 3.189292 1.786739 -1.941867 38 16 0 -3.726513 -0.151630 -1.147497 39 28 0 0.304967 -0.069250 -0.256276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 S 2.036828 0.000000 3 S 3.825248 3.257048 0.000000 4 S 3.140872 3.078258 1.990869 0.000000 5 N 4.295918 5.482615 4.224267 3.113969 0.000000 6 N 3.698522 4.892990 5.258361 3.399490 2.866485 7 N 3.076845 5.006245 5.308336 4.272655 2.810000 8 C 5.017981 5.871300 3.766566 3.296295 1.485050 9 C 5.045330 6.033872 4.903895 3.391153 1.490149 10 C 4.939942 6.098435 5.777046 3.980171 2.516322 11 C 4.000068 4.645758 5.366557 3.403827 3.978895 12 C 3.708515 5.268678 6.191027 4.497290 3.705883 13 C 3.912242 5.788302 6.388665 4.990487 3.420271 14 C 3.041455 5.053560 5.874462 5.155086 4.170516 15 C 4.223165 6.009104 5.546669 4.774271 2.466322 16 C 4.919881 6.457183 5.458934 4.493737 1.495852 17 H 6.080610 6.969937 4.747280 4.293666 2.133977 18 H 4.844874 5.749522 3.622907 3.618203 2.114912 19 H 5.032870 5.507410 3.076521 2.695697 2.125373 20 H 5.049282 5.663333 4.326433 2.778086 2.090814 21 H 6.108048 7.109460 5.707228 4.360471 2.140119 22 H 5.452724 6.854820 6.613665 4.913449 2.893635 23 H 5.737255 6.674823 6.365966 4.487925 3.446742 24 H 4.919975 5.568956 6.460916 4.493580 4.843152 25 H 4.451453 4.763900 4.951678 2.984480 3.911344 26 H 3.307173 3.770144 5.090278 3.275163 4.459178 27 H 3.070831 4.573955 6.056669 4.462585 4.335035 28 H 4.741596 6.220827 7.225682 5.447606 4.541757 29 H 4.866611 6.690737 6.888234 5.469954 3.314802 30 H 4.325190 6.274210 7.228041 5.912957 4.475731 31 H 2.695114 4.671864 6.103845 5.269526 4.794018 32 H 2.914789 4.758557 5.376686 5.034752 4.324215 33 H 4.135921 6.146473 6.886934 6.174344 4.785914 34 H 4.121478 5.770224 5.060635 4.692951 2.778966 35 H 5.070531 6.955692 6.631273 5.872704 3.434550 36 H 5.476415 7.066129 6.300661 5.079091 2.130689 37 H 5.794358 7.245320 5.840653 5.147941 2.143987 38 S 3.235616 2.006184 2.211179 3.313778 5.680241 39 Ni 2.203369 3.542553 3.403629 2.187271 2.101536 6 7 8 9 10 6 N 0.000000 7 N 2.937798 0.000000 8 C 4.221404 3.968261 0.000000 9 C 2.471100 3.740213 2.428946 0.000000 10 C 1.469856 3.540048 3.815616 1.538688 0.000000 11 C 1.461035 4.207966 5.127585 3.347946 2.438266 12 C 1.463184 2.524443 5.152423 3.631079 2.481379 13 C 2.483998 1.505015 4.824762 3.805081 3.026268 14 C 4.154277 1.482418 5.131206 5.199595 4.958849 15 C 3.815092 1.489256 3.327368 3.650830 3.889219 16 C 3.495797 2.473322 2.407592 2.460849 3.033724 17 H 4.875609 4.688034 1.107286 2.704591 4.158972 18 H 4.804732 3.880563 1.102014 3.383304 4.619821 19 H 4.368449 4.610573 1.095883 2.649839 4.063726 20 H 2.787549 4.412607 2.579429 1.103659 2.173414 21 H 3.429728 4.504713 2.694399 1.109399 2.187056 22 H 2.118931 3.453855 4.251073 2.192489 1.101346 23 H 2.135116 4.613925 4.575729 2.157419 1.106925 24 H 2.145824 4.932348 6.056032 4.027476 2.836197 25 H 2.099732 4.803489 4.822585 3.096179 2.596807 26 H 2.100196 4.255866 5.535235 4.130693 3.373413 27 H 2.072050 2.796226 5.686489 4.411675 3.394456 28 H 2.154875 3.470586 6.015699 4.210463 2.806811 29 H 2.831060 2.136642 4.706612 3.549354 2.808238 30 H 3.417699 2.137979 5.835396 4.902848 4.043465 31 H 4.130076 2.120254 5.845307 5.642806 5.183551 32 H 4.776798 2.120452 4.998628 5.543358 5.568427 33 H 4.856964 2.127638 5.751807 5.794390 5.491721 34 H 4.512742 2.090817 3.191759 4.187681 4.684493 35 H 4.564153 2.147182 4.260828 4.472629 4.549210 36 H 3.326044 2.838651 3.232713 2.439840 2.590743 37 H 4.541295 3.422177 2.388027 3.075197 3.915843 38 S 6.053088 5.714998 5.559421 6.475658 6.983053 39 Ni 2.402723 2.087715 2.992397 2.931942 3.165844 11 12 13 14 15 11 C 0.000000 12 C 2.422366 0.000000 13 C 3.778176 1.530159 0.000000 14 C 5.242270 3.437731 2.421966 0.000000 15 C 5.196398 3.681758 2.476715 2.393773 0.000000 16 C 4.863010 3.825562 2.984427 3.757629 1.518772 17 H 5.826259 5.798145 5.390464 5.898608 3.811674 18 H 5.768265 5.537307 5.005751 4.791444 3.112346 19 H 4.982045 5.494726 5.438552 5.748339 4.231357 20 H 3.207846 4.162900 4.590716 5.799455 4.464785 21 H 4.293106 4.470041 4.489292 5.973925 4.119526 22 H 3.273040 2.500297 2.657250 4.837894 3.650093 23 H 2.482840 3.166698 3.969779 5.999893 4.988787 24 H 1.111894 2.718849 4.194742 5.930855 5.937614 25 H 1.102695 3.371261 4.571265 5.935856 5.592590 26 H 1.104263 2.682211 4.011588 5.031530 5.428698 27 H 2.539410 1.106358 2.159358 3.311182 4.188509 28 H 2.806431 1.114210 2.160568 4.299532 4.502994 29 H 4.220704 2.181371 1.099241 3.204027 2.448552 30 H 4.555670 2.153979 1.103170 2.374252 3.105443 31 H 4.992146 3.238984 2.618988 1.100030 3.361173 32 H 5.792335 4.303707 3.385959 1.099270 2.654093 33 H 6.041598 3.967434 2.686664 1.106449 2.604750 34 H 5.782981 4.501696 3.404795 2.558919 1.104769 35 H 5.991514 4.165603 2.727633 2.645572 1.109566 36 H 4.722946 3.541381 2.762184 4.176014 2.174449 37 H 5.864183 4.922337 4.016445 4.540197 2.156374 38 S 6.028042 6.609908 6.831010 5.763876 6.304891 39 Ni 3.232634 2.966318 2.986689 3.060923 2.783703 16 17 18 19 20 16 C 0.000000 17 H 2.624949 0.000000 18 H 2.647708 1.803212 0.000000 19 H 3.373859 1.800527 1.790596 0.000000 20 H 3.388220 2.976548 3.578197 2.317089 0.000000 21 H 2.688765 2.494557 3.709485 3.024530 1.790468 22 H 2.837565 4.443575 4.965467 4.729124 3.091326 23 H 4.048448 4.812433 5.487731 4.655941 2.443901 24 H 5.571566 6.653646 6.751377 5.951164 3.970145 25 H 5.035265 5.476660 5.571880 4.478950 2.619155 26 H 5.361786 6.372712 6.014980 5.337354 3.925473 27 H 4.585077 6.468122 5.952266 5.924850 4.766841 28 H 4.534409 6.543936 6.485570 6.369806 4.780128 29 H 2.567312 5.055311 4.991813 5.435018 4.505976 30 H 3.890048 6.395256 5.908884 6.479611 5.687040 31 H 4.581355 6.684222 5.591419 6.328596 6.144868 32 H 4.041253 5.825701 4.452749 5.568503 6.033466 33 H 4.041250 6.378981 5.389127 6.497576 6.527766 34 H 2.163192 3.771401 2.623060 4.057276 4.832260 35 H 2.173553 4.561271 4.018233 5.235418 5.390654 36 H 1.098028 3.268249 3.672125 4.104937 3.522417 37 H 1.103136 2.211898 2.500222 3.467061 3.929496 38 S 6.692993 6.625033 5.204749 5.096292 6.031054 39 Ni 2.940815 3.993355 3.090439 3.163520 3.088009 21 22 23 24 25 21 H 0.000000 22 H 2.484374 0.000000 23 H 2.532087 1.759401 0.000000 24 H 4.821234 3.474596 2.548820 0.000000 25 H 3.985218 3.624605 2.434058 1.798287 0.000000 26 H 5.162508 4.151784 3.568675 1.808600 1.787358 27 H 5.357736 3.578143 4.011948 2.888829 3.565121 28 H 4.895213 2.591856 3.201393 2.644323 3.790740 29 H 3.984952 2.094454 3.721955 4.541346 4.892956 30 H 5.549426 3.570730 4.905887 4.837037 5.459115 31 H 6.516063 5.140755 6.132345 5.600492 5.798917 32 H 6.324066 5.570645 6.629437 6.604638 6.355874 33 H 6.435184 5.155917 6.532451 6.621578 6.782538 34 H 4.678403 4.609181 5.778137 6.639849 6.082161 35 H 4.782838 4.060602 5.614103 6.611739 6.479061 36 H 2.479025 2.053201 3.517330 5.237261 4.974585 37 H 2.969701 3.687304 4.832630 6.576917 5.923712 38 S 7.427211 7.749546 7.634212 7.068231 5.905799 39 Ni 3.950384 3.716537 4.089835 4.260261 3.453433 26 27 28 29 30 26 H 0.000000 27 H 2.320168 0.000000 28 H 3.213176 1.792370 0.000000 29 H 4.690476 3.081613 2.483771 0.000000 30 H 4.651982 2.456246 2.469851 1.757876 0.000000 31 H 4.608432 2.787341 4.038929 3.610147 2.366189 32 H 5.497333 4.107928 5.257187 4.100805 3.465832 33 H 5.924295 3.977629 4.639922 3.235094 2.310700 34 H 5.885948 4.834559 5.425162 3.532075 3.961377 35 H 6.253609 4.715740 4.807894 2.485816 3.040352 36 H 5.374956 4.480938 4.007793 2.004873 3.642755 37 H 6.388009 5.684598 5.589958 3.496467 4.839525 38 S 5.365822 6.116407 7.660656 7.597250 7.414931 39 Ni 3.178104 3.044247 4.053695 3.558949 3.868181 31 32 33 34 35 31 H 0.000000 32 H 1.792158 0.000000 33 H 1.796478 1.806220 0.000000 34 H 3.586071 2.332663 2.881280 0.000000 35 H 3.643277 3.036247 2.366504 1.795692 0.000000 36 H 4.887566 4.694020 4.324321 3.082289 2.475946 37 H 5.467642 4.667621 4.705950 2.455424 2.545459 38 S 5.706498 5.135880 6.816789 5.750746 7.294254 39 Ni 3.331363 3.135079 4.026977 2.889591 3.834329 36 37 38 39 36 H 0.000000 37 H 1.760509 0.000000 38 S 7.524409 7.226109 0.000000 39 Ni 3.536534 3.821680 4.129636 0.000000 Stoichiometry C9H21N3NiS5 Framework group C1[X(C9H21N3NiS5)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.142015 -1.762382 -0.143231 2 16 0 -2.948991 -1.325828 0.689194 3 16 0 -2.665143 1.738780 -0.376625 4 16 0 -1.210934 1.207988 0.875212 5 7 0 1.553185 1.562232 -0.514378 6 7 0 1.734794 -0.296202 1.660474 7 7 0 1.707165 -1.172086 -1.143580 8 6 0 0.884600 2.709826 -1.178755 9 6 0 2.086650 1.996207 0.807599 10 6 0 2.682035 0.826628 1.610818 11 6 0 1.007061 -0.361088 2.925709 12 6 0 2.279574 -1.599135 1.277739 13 6 0 2.767412 -1.616919 -0.172462 14 6 0 1.257152 -2.354404 -1.916351 15 6 0 2.238388 -0.180451 -2.119463 16 6 0 2.656280 1.096195 -1.410795 17 1 0 1.622603 3.508921 -1.385839 18 1 0 0.444501 2.362893 -2.127640 19 1 0 0.088272 3.101963 -0.536066 20 1 0 1.236145 2.430012 1.361241 21 1 0 2.846081 2.792552 0.666655 22 1 0 3.640954 0.495843 1.181842 23 1 0 2.920585 1.192684 2.627863 24 1 0 1.650707 -0.701683 3.765961 25 1 0 0.612639 0.639647 3.168396 26 1 0 0.151809 -1.050952 2.816040 27 1 0 1.457850 -2.331592 1.388665 28 1 0 3.115628 -1.927222 1.937161 29 1 0 3.660073 -0.987576 -0.296617 30 1 0 3.083098 -2.642980 -0.426479 31 1 0 0.910258 -3.135253 -1.223526 32 1 0 0.428939 -2.066843 -2.579499 33 1 0 2.099175 -2.751317 -2.514419 34 1 0 1.418579 0.030663 -2.829293 35 1 0 3.090291 -0.609257 -2.686492 36 1 0 3.569632 0.945601 -0.820223 37 1 0 2.896057 1.872848 -2.156600 38 16 0 -3.878847 -0.096583 -0.594977 39 28 0 0.231074 -0.039976 -0.195934 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4067630 0.2206801 0.2011992 Standard basis: def2TZVPP (5D, 7F) There are 1067 symmetry adapted cartesian basis functions of A symmetry. There are 940 symmetry adapted basis functions of A symmetry. 940 basis functions, 1444 primitive gaussians, 1067 cartesian basis functions 102 alpha electrons 102 beta electrons nuclear repulsion energy 3070.0358608494 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 39. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54540 LenP2D= 113156. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 940 RedAO= T EigKep= 4.93D-05 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 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. Inv3: Mode=1 IEnd= 21083403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1932. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1407 585. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 812 133. Error on total polarization charges = 0.02159 SCF Done: E(RMN15L) = -4018.69416028 a.u. after 1 cycles Convg = 0.1072D-05 1 Fock formations. S**2 = 0.0000 -V/T = 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 940 NBasis= 940 NAE= 102 NBE= 102 NFC= 0 NFV= 0 NROrb= 940 NOA= 102 NOB= 102 NVA= 838 NVB= 838 **** Warning!!: The largest alpha MO coefficient is 0.21621172D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44599592D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54540 LenP2D= 113156. LDataN: DoStor=T MaxTD1= 9 Len= 602 Number of processors reduced to 9 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 40 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.55D-14 1.00D-09 XBig12= 8.22D+02 1.19D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.55D-14 1.00D-09 XBig12= 2.32D+03 1.75D+01. 117 vectors produced by pass 2 Test12= 8.55D-14 1.00D-09 XBig12= 1.96D+01 4.35D-01. 117 vectors produced by pass 3 Test12= 8.55D-14 1.00D-09 XBig12= 2.29D-01 3.89D-02. 117 vectors produced by pass 4 Test12= 8.55D-14 1.00D-09 XBig12= 6.47D-04 2.23D-03. 117 vectors produced by pass 5 Test12= 8.55D-14 1.00D-09 XBig12= 2.14D-06 9.08D-05. 48 vectors produced by pass 6 Test12= 8.55D-14 1.00D-09 XBig12= 5.28D-09 4.19D-06. 4 vectors produced by pass 7 Test12= 8.55D-14 1.00D-09 XBig12= 1.44D-11 2.48D-07. 3 vectors produced by pass 8 Test12= 8.55D-14 1.00D-09 XBig12= 4.58D-14 1.78D-08. 1 vectors produced by pass 9 Test12= 8.55D-14 1.00D-09 XBig12= 8.26D-17 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 758 with 120 vectors. Isotropic polarizability for W= 0.000000 387.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -299.31571 -88.62416 -88.60957 -88.60857 -88.58190 Alpha occ. eigenvalues -- -88.57305 -35.50861 -31.09705 -31.09192 -31.06593 Alpha occ. eigenvalues -- -14.32049 -14.31596 -14.27714 -10.18797 -10.18466 Alpha occ. eigenvalues -- -10.18396 -10.18049 -10.17858 -10.17799 -10.17178 Alpha occ. eigenvalues -- -10.16819 -10.16221 -7.95621 -7.94261 -7.94260 Alpha occ. eigenvalues -- -7.91692 -7.90822 -5.89730 -5.89197 -5.88529 Alpha occ. eigenvalues -- -5.88390 -5.88360 -5.87936 -5.87923 -5.87067 Alpha occ. eigenvalues -- -5.87062 -5.85790 -5.85093 -5.84961 -5.84736 Alpha occ. eigenvalues -- -5.84184 -5.83859 -3.97013 -2.58628 -2.57795 Alpha occ. eigenvalues -- -2.53936 -0.98173 -0.95491 -0.94490 -0.80839 Alpha occ. eigenvalues -- -0.77489 -0.77046 -0.75067 -0.74587 -0.68292 Alpha occ. eigenvalues -- -0.68018 -0.67958 -0.64728 -0.63665 -0.58745 Alpha occ. eigenvalues -- -0.57973 -0.57032 -0.53365 -0.50818 -0.49463 Alpha occ. eigenvalues -- -0.47990 -0.47494 -0.46758 -0.46352 -0.43616 Alpha occ. eigenvalues -- -0.43357 -0.42929 -0.40702 -0.39920 -0.39541 Alpha occ. eigenvalues -- -0.39284 -0.38028 -0.37626 -0.37032 -0.36243 Alpha occ. eigenvalues -- -0.35569 -0.35278 -0.34936 -0.34464 -0.34064 Alpha occ. eigenvalues -- -0.33835 -0.32602 -0.32455 -0.31251 -0.29236 Alpha occ. eigenvalues -- -0.28543 -0.28042 -0.25388 -0.24234 -0.23733 Alpha occ. eigenvalues -- -0.23176 -0.20659 -0.19648 -0.18214 -0.17721 Alpha occ. eigenvalues -- -0.16579 -0.13974 Alpha virt. eigenvalues -- -0.09514 -0.05678 -0.04459 -0.00938 -0.00334 Alpha virt. eigenvalues -- 0.01883 0.02660 0.03185 0.03709 0.04562 Alpha virt. eigenvalues -- 0.05715 0.06106 0.06558 0.07180 0.07640 Alpha virt. eigenvalues -- 0.08259 0.08760 0.09035 0.09558 0.09683 Alpha virt. eigenvalues -- 0.09933 0.10675 0.10856 0.11182 0.11841 Alpha virt. eigenvalues -- 0.12282 0.12827 0.13330 0.13840 0.14674 Alpha virt. eigenvalues -- 0.15066 0.15403 0.16178 0.16531 0.16588 Alpha virt. eigenvalues -- 0.16935 0.17359 0.18080 0.18322 0.18627 Alpha virt. eigenvalues -- 0.19433 0.19800 0.20965 0.21674 0.21957 Alpha virt. eigenvalues -- 0.22283 0.22783 0.23458 0.23748 0.24047 Alpha virt. eigenvalues -- 0.24589 0.25417 0.25889 0.26168 0.26934 Alpha virt. eigenvalues -- 0.27675 0.28200 0.28355 0.29358 0.29458 Alpha virt. eigenvalues -- 0.29799 0.30236 0.30745 0.30911 0.31514 Alpha virt. eigenvalues -- 0.31785 0.32699 0.32829 0.33225 0.33749 Alpha virt. eigenvalues -- 0.34316 0.34665 0.35157 0.36278 0.36468 Alpha virt. eigenvalues -- 0.36862 0.37301 0.37721 0.38510 0.38754 Alpha virt. eigenvalues -- 0.39011 0.39606 0.39691 0.40391 0.40744 Alpha virt. eigenvalues -- 0.41125 0.41607 0.41937 0.41978 0.42535 Alpha virt. eigenvalues -- 0.42767 0.43233 0.43566 0.44086 0.44388 Alpha virt. eigenvalues -- 0.44723 0.45400 0.45555 0.45807 0.46321 Alpha virt. eigenvalues -- 0.46510 0.47166 0.47413 0.47863 0.48498 Alpha virt. eigenvalues -- 0.49187 0.49795 0.49973 0.50360 0.50840 Alpha virt. eigenvalues -- 0.50955 0.51709 0.51962 0.52292 0.53219 Alpha virt. eigenvalues -- 0.53992 0.54423 0.55144 0.55733 0.56810 Alpha virt. eigenvalues -- 0.56978 0.57850 0.58267 0.58550 0.59562 Alpha virt. eigenvalues -- 0.59681 0.60787 0.61814 0.62513 0.62989 Alpha virt. eigenvalues -- 0.63665 0.64305 0.64780 0.65318 0.67541 Alpha virt. eigenvalues -- 0.67717 0.68122 0.68381 0.69880 0.70390 Alpha virt. eigenvalues -- 0.70930 0.71754 0.73537 0.74351 0.74965 Alpha virt. eigenvalues -- 0.75954 0.76353 0.77638 0.77831 0.78076 Alpha virt. eigenvalues -- 0.78604 0.80048 0.80261 0.81731 0.82126 Alpha virt. eigenvalues -- 0.82868 0.83853 0.84139 0.84724 0.86712 Alpha virt. eigenvalues -- 0.87219 0.87589 0.88893 0.89676 0.90297 Alpha virt. eigenvalues -- 0.91373 0.91991 0.92319 0.92813 0.93635 Alpha virt. eigenvalues -- 0.93807 0.94506 0.95377 0.96221 0.97364 Alpha virt. eigenvalues -- 0.97991 0.98633 0.99939 1.00749 1.01630 Alpha virt. eigenvalues -- 1.01874 1.02218 1.03554 1.04056 1.04561 Alpha virt. eigenvalues -- 1.05459 1.05809 1.06778 1.06932 1.08283 Alpha virt. eigenvalues -- 1.08623 1.09294 1.09439 1.10547 1.11561 Alpha virt. eigenvalues -- 1.12044 1.13171 1.13336 1.14033 1.14444 Alpha virt. eigenvalues -- 1.15776 1.16407 1.17072 1.17859 1.18793 Alpha virt. eigenvalues -- 1.19678 1.20376 1.21301 1.21944 1.22704 Alpha virt. eigenvalues -- 1.23224 1.23660 1.23815 1.24258 1.24570 Alpha virt. eigenvalues -- 1.25341 1.25667 1.27950 1.28006 1.28732 Alpha virt. eigenvalues -- 1.28888 1.29488 1.30643 1.31870 1.32218 Alpha virt. eigenvalues -- 1.33064 1.34040 1.34649 1.35218 1.35817 Alpha virt. eigenvalues -- 1.36573 1.38564 1.39548 1.39674 1.40816 Alpha virt. eigenvalues -- 1.41685 1.42742 1.43411 1.43917 1.44046 Alpha virt. eigenvalues -- 1.45479 1.45912 1.46459 1.46876 1.47236 Alpha virt. eigenvalues -- 1.47902 1.48539 1.49084 1.49643 1.50111 Alpha virt. eigenvalues -- 1.50789 1.51370 1.51907 1.52194 1.53001 Alpha virt. eigenvalues -- 1.53805 1.54059 1.54719 1.55262 1.56086 Alpha virt. eigenvalues -- 1.56433 1.56891 1.57777 1.58154 1.58214 Alpha virt. eigenvalues -- 1.58865 1.59007 1.60251 1.60532 1.61406 Alpha virt. eigenvalues -- 1.61986 1.62610 1.62760 1.62952 1.63743 Alpha virt. eigenvalues -- 1.64234 1.64606 1.64894 1.65492 1.65731 Alpha virt. eigenvalues -- 1.66292 1.67120 1.67729 1.68291 1.68579 Alpha virt. eigenvalues -- 1.68811 1.69245 1.70315 1.70703 1.71304 Alpha virt. eigenvalues -- 1.71450 1.72273 1.73485 1.73602 1.74155 Alpha virt. eigenvalues -- 1.75234 1.75668 1.76394 1.77113 1.77819 Alpha virt. eigenvalues -- 1.78312 1.79354 1.79489 1.80240 1.80748 Alpha virt. eigenvalues -- 1.81616 1.82181 1.82720 1.83447 1.84154 Alpha virt. eigenvalues -- 1.85190 1.85730 1.86345 1.87126 1.87528 Alpha virt. eigenvalues -- 1.88316 1.88979 1.89196 1.89832 1.90617 Alpha virt. eigenvalues -- 1.91827 1.93026 1.93705 1.94993 1.95337 Alpha virt. eigenvalues -- 1.95601 1.96137 1.96708 1.98526 1.98837 Alpha virt. eigenvalues -- 1.99975 2.00470 2.00736 2.01213 2.01884 Alpha virt. eigenvalues -- 2.02402 2.03342 2.03721 2.04365 2.05269 Alpha virt. eigenvalues -- 2.05444 2.07227 2.07944 2.08633 2.08920 Alpha virt. eigenvalues -- 2.10238 2.10552 2.11704 2.12196 2.13746 Alpha virt. eigenvalues -- 2.14235 2.15254 2.16437 2.17013 2.18250 Alpha virt. eigenvalues -- 2.20416 2.20987 2.21503 2.22759 2.23856 Alpha virt. eigenvalues -- 2.25527 2.26344 2.27362 2.28844 2.30246 Alpha virt. eigenvalues -- 2.30342 2.30721 2.31279 2.31898 2.35727 Alpha virt. eigenvalues -- 2.35879 2.38393 2.39641 2.42370 2.43031 Alpha virt. eigenvalues -- 2.43636 2.44619 2.45671 2.47079 2.49536 Alpha virt. eigenvalues -- 2.49969 2.50952 2.51856 2.52314 2.54131 Alpha virt. eigenvalues -- 2.54746 2.56315 2.57137 2.57366 2.59770 Alpha virt. eigenvalues -- 2.62297 2.63391 2.64849 2.66051 2.67280 Alpha virt. eigenvalues -- 2.68267 2.68555 2.70074 2.70993 2.71683 Alpha virt. eigenvalues -- 2.72464 2.74242 2.74716 2.76158 2.76253 Alpha virt. eigenvalues -- 2.76550 2.77001 2.77942 2.79658 2.80707 Alpha virt. eigenvalues -- 2.81181 2.82289 2.82491 2.83035 2.84058 Alpha virt. eigenvalues -- 2.85203 2.86137 2.86804 2.88321 2.90939 Alpha virt. eigenvalues -- 2.91702 2.92506 2.92973 2.93469 2.94356 Alpha virt. eigenvalues -- 2.94554 2.96807 2.97463 2.98483 3.00038 Alpha virt. eigenvalues -- 3.01161 3.02589 3.03827 3.04999 3.05673 Alpha virt. eigenvalues -- 3.06985 3.07791 3.09008 3.09672 3.10088 Alpha virt. eigenvalues -- 3.10662 3.11191 3.11620 3.13730 3.13963 Alpha virt. eigenvalues -- 3.15039 3.15381 3.17438 3.17786 3.18757 Alpha virt. eigenvalues -- 3.19930 3.20991 3.21571 3.21886 3.22920 Alpha virt. eigenvalues -- 3.23482 3.24033 3.24389 3.25792 3.27274 Alpha virt. eigenvalues -- 3.27831 3.28040 3.29422 3.30047 3.30646 Alpha virt. eigenvalues -- 3.31629 3.31896 3.32800 3.33065 3.33725 Alpha virt. eigenvalues -- 3.34884 3.35699 3.36044 3.36446 3.36924 Alpha virt. eigenvalues -- 3.38254 3.38588 3.39758 3.39995 3.40659 Alpha virt. eigenvalues -- 3.42327 3.42749 3.43812 3.44765 3.45327 Alpha virt. eigenvalues -- 3.46734 3.47452 3.47876 3.48311 3.49675 Alpha virt. eigenvalues -- 3.51167 3.52439 3.53809 3.55498 3.55764 Alpha virt. eigenvalues -- 3.56940 3.57545 3.57878 3.58586 3.58762 Alpha virt. eigenvalues -- 3.59774 3.60243 3.63118 3.64237 3.65099 Alpha virt. eigenvalues -- 3.65980 3.66214 3.66883 3.68642 3.68927 Alpha virt. eigenvalues -- 3.70278 3.70505 3.71649 3.71972 3.73229 Alpha virt. eigenvalues -- 3.74221 3.75065 3.75470 3.76357 3.77012 Alpha virt. eigenvalues -- 3.78106 3.79387 3.80143 3.81266 3.81974 Alpha virt. eigenvalues -- 3.82450 3.82907 3.83167 3.84700 3.85454 Alpha virt. eigenvalues -- 3.86432 3.86884 3.88206 3.88869 3.89972 Alpha virt. eigenvalues -- 3.91065 3.91574 3.92260 3.94367 3.95370 Alpha virt. eigenvalues -- 3.96083 3.96238 3.98891 3.99552 4.00165 Alpha virt. eigenvalues -- 4.01247 4.01395 4.02263 4.03159 4.05151 Alpha virt. eigenvalues -- 4.05697 4.07417 4.07842 4.09799 4.11490 Alpha virt. eigenvalues -- 4.12198 4.13420 4.15261 4.16079 4.17367 Alpha virt. eigenvalues -- 4.17997 4.18572 4.19226 4.19591 4.20756 Alpha virt. eigenvalues -- 4.22532 4.23036 4.25038 4.27239 4.27880 Alpha virt. eigenvalues -- 4.29425 4.29662 4.30296 4.31867 4.32669 Alpha virt. eigenvalues -- 4.33276 4.33633 4.36670 4.37673 4.38295 Alpha virt. eigenvalues -- 4.39450 4.39957 4.40190 4.42131 4.42271 Alpha virt. eigenvalues -- 4.44085 4.44365 4.45656 4.46699 4.47184 Alpha virt. eigenvalues -- 4.47444 4.48527 4.49177 4.50106 4.51422 Alpha virt. eigenvalues -- 4.52571 4.53710 4.54673 4.55522 4.56541 Alpha virt. eigenvalues -- 4.57998 4.58778 4.58823 4.59411 4.60064 Alpha virt. eigenvalues -- 4.60518 4.61175 4.61968 4.62710 4.64635 Alpha virt. eigenvalues -- 4.64871 4.65562 4.66649 4.67351 4.69012 Alpha virt. eigenvalues -- 4.69306 4.70063 4.71062 4.71670 4.73124 Alpha virt. eigenvalues -- 4.73899 4.74652 4.76469 4.77727 4.78200 Alpha virt. eigenvalues -- 4.79295 4.80132 4.81391 4.82911 4.83908 Alpha virt. eigenvalues -- 4.86052 4.88158 4.88997 4.89821 4.90236 Alpha virt. eigenvalues -- 4.92462 4.93443 4.94037 4.96188 4.97341 Alpha virt. eigenvalues -- 4.97776 4.98308 5.00275 5.03665 5.04957 Alpha virt. eigenvalues -- 5.07022 5.08005 5.09313 5.09364 5.11839 Alpha virt. eigenvalues -- 5.12155 5.12765 5.14385 5.16801 5.17142 Alpha virt. eigenvalues -- 5.18226 5.19496 5.20106 5.22673 5.24124 Alpha virt. eigenvalues -- 5.24490 5.25072 5.25827 5.27442 5.27808 Alpha virt. eigenvalues -- 5.28750 5.29822 5.30955 5.31678 5.33328 Alpha virt. eigenvalues -- 5.35137 5.36188 5.37406 5.38316 5.38809 Alpha virt. eigenvalues -- 5.40554 5.41793 5.43953 5.44700 5.45381 Alpha virt. eigenvalues -- 5.47751 5.48140 5.48949 5.49864 5.50813 Alpha virt. eigenvalues -- 5.51914 5.53339 5.53614 5.55101 5.55453 Alpha virt. eigenvalues -- 5.56307 5.56988 5.57995 5.58835 5.59588 Alpha virt. eigenvalues -- 5.60225 5.60483 5.62194 5.62500 5.64749 Alpha virt. eigenvalues -- 5.66538 5.68162 5.69529 5.71060 5.72051 Alpha virt. eigenvalues -- 5.72777 5.74035 5.74924 5.76717 5.77675 Alpha virt. eigenvalues -- 5.79330 5.79757 5.81392 5.82290 5.83252 Alpha virt. eigenvalues -- 5.84280 5.84449 5.85462 5.86439 5.87873 Alpha virt. eigenvalues -- 5.89755 5.90365 5.91456 5.92087 5.93288 Alpha virt. eigenvalues -- 5.94778 5.95861 5.95998 5.97345 5.98849 Alpha virt. eigenvalues -- 5.98955 6.00132 6.01094 6.01725 6.02608 Alpha virt. eigenvalues -- 6.03404 6.03658 6.04847 6.05542 6.06483 Alpha virt. eigenvalues -- 6.07334 6.08009 6.08904 6.09799 6.12442 Alpha virt. eigenvalues -- 6.13686 6.14342 6.15486 6.17354 6.18596 Alpha virt. eigenvalues -- 6.19666 6.21053 6.22826 6.25266 6.30202 Alpha virt. eigenvalues -- 6.31482 6.41551 6.44472 6.45978 6.50064 Alpha virt. eigenvalues -- 6.53801 6.54338 6.59192 6.65918 6.67227 Alpha virt. eigenvalues -- 6.91364 6.93126 6.94405 6.96097 6.96712 Alpha virt. eigenvalues -- 6.98027 6.99183 6.99762 7.01284 7.02404 Alpha virt. eigenvalues -- 7.02899 7.05407 7.06696 7.08537 7.09366 Alpha virt. 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0.004950 31 32 33 34 35 36 1 S 0.014114 0.004337 0.001971 0.000078 -0.000101 -0.000159 2 S -0.000009 0.000479 -0.000052 0.000057 0.000003 0.000001 3 S -0.000019 -0.000017 0.000004 0.000031 0.000007 0.000007 4 S 0.000198 0.000205 -0.000034 0.000899 -0.000062 -0.000146 5 N 0.000027 0.000123 0.000048 -0.007473 0.008548 -0.034987 6 N -0.000579 0.000249 -0.000222 0.000037 -0.000301 0.001981 7 N -0.034001 -0.045348 -0.028950 -0.054348 -0.038607 -0.003586 8 C 0.000005 -0.000024 -0.000047 0.001111 -0.000482 0.002472 9 C 0.000010 -0.000029 -0.000042 -0.000201 -0.000199 -0.008656 10 C -0.000196 0.000050 0.000069 -0.000127 -0.000051 -0.005072 11 C -0.000120 0.000005 -0.000007 -0.000008 0.000006 -0.000062 12 C -0.002839 -0.000738 0.000363 -0.000181 -0.000769 -0.004029 13 C 0.013022 0.007576 -0.014671 0.006709 -0.010980 -0.003905 14 C 0.404618 0.423392 0.415773 -0.003533 -0.006121 -0.000080 15 C 0.007966 -0.002595 -0.011150 0.460780 0.427153 -0.015102 16 C -0.000409 0.000324 0.000312 -0.031805 -0.038818 0.415990 17 H 0.000000 0.000001 0.000000 0.000066 0.000109 0.000930 18 H -0.000009 0.000054 -0.000006 -0.000273 0.000138 0.000486 19 H -0.000000 -0.000002 -0.000000 -0.000084 -0.000007 -0.000623 20 H -0.000002 0.000002 -0.000000 0.000059 0.000029 0.000272 21 H 0.000001 -0.000001 -0.000001 0.000023 0.000022 0.000962 22 H -0.000009 0.000003 -0.000013 0.000020 0.000032 -0.004335 23 H -0.000003 0.000000 -0.000001 0.000009 -0.000023 0.000511 24 H -0.000002 -0.000000 -0.000001 -0.000000 -0.000002 0.000009 25 H -0.000003 -0.000000 0.000000 0.000001 0.000002 0.000001 26 H 0.000137 -0.000006 -0.000003 0.000003 0.000000 0.000001 27 H 0.003075 -0.000220 0.000006 0.000021 0.000029 0.000053 28 H -0.000042 0.000017 -0.000077 0.000036 -0.000032 0.000265 29 H 0.000691 -0.000497 0.000650 0.000334 0.001622 -0.005906 30 H -0.006433 0.000427 0.003376 -0.000155 0.001696 0.000622 31 H 0.571240 -0.014325 -0.016018 0.000503 -0.000451 0.000036 32 H -0.014325 0.552518 -0.012117 0.001250 -0.001106 -0.000026 33 H -0.016018 -0.012117 0.551251 -0.002707 0.007541 0.000040 34 H 0.000503 0.001250 -0.002707 0.481029 0.011317 0.003047 35 H -0.000451 -0.001106 0.007541 0.011317 0.500839 0.001722 36 H 0.000036 -0.000026 0.000040 0.003047 0.001722 0.516706 37 H 0.000035 -0.000044 0.000026 -0.001651 -0.000041 0.012186 38 S 0.000113 0.000079 -0.000000 -0.000034 -0.000001 -0.000000 39 Ni -0.010796 -0.004512 0.009940 -0.013705 0.004792 0.001746 37 38 39 1 S -0.000056 -0.086943 0.054719 2 S 0.000000 0.278335 -0.041465 3 S -0.000016 0.087409 -0.080007 4 S 0.000004 -0.072875 0.029712 5 N -0.024644 0.000175 0.120996 6 N -0.000349 0.000003 -0.062115 7 N 0.005263 -0.000060 0.034469 8 C -0.015335 -0.001060 -0.020520 9 C -0.002195 -0.000050 0.008508 10 C -0.001933 -0.000006 0.026726 11 C 0.000030 -0.000121 -0.000272 12 C 0.000173 0.000026 -0.021859 13 C 0.000031 -0.000022 0.027936 14 C -0.000559 -0.000359 -0.023125 15 C -0.032299 0.000068 -0.059748 16 C 0.406590 0.000009 0.009544 17 H 0.006260 -0.000009 0.006298 18 H -0.004985 -0.000014 -0.003407 19 H 0.000309 0.000437 -0.013879 20 H -0.000442 0.000088 -0.023733 21 H 0.001997 0.000001 0.002892 22 H 0.000289 -0.000000 -0.004040 23 H -0.000105 0.000000 -0.000971 24 H -0.000002 -0.000001 -0.002262 25 H -0.000003 0.000040 -0.006309 26 H 0.000001 0.000226 -0.001322 27 H 0.000015 0.000098 -0.017746 28 H -0.000025 0.000000 -0.006095 29 H 0.000876 -0.000000 0.001548 30 H -0.000075 -0.000001 0.004950 31 H 0.000035 0.000113 -0.010796 32 H -0.000044 0.000079 -0.004512 33 H 0.000026 -0.000000 0.009940 34 H -0.001651 -0.000034 -0.013705 35 H -0.000041 -0.000001 0.004792 36 H 0.012186 -0.000000 0.001746 37 H 0.504852 0.000001 0.007309 38 S 0.000001 15.946481 -0.009300 39 Ni 0.007309 -0.009300 27.765001 Mulliken charges: 1 1 S -0.468491 2 S -0.081123 3 S -0.142596 4 S -0.407957 5 N 0.090891 6 N 0.075837 7 N 0.121515 8 C -0.141054 9 C -0.237173 10 C -0.127936 11 C -0.129847 12 C -0.185772 13 C -0.216229 14 C -0.116702 15 C -0.249945 16 C -0.164533 17 H 0.087835 18 H 0.090043 19 H 0.075420 20 H 0.114560 21 H 0.131370 22 H 0.112302 23 H 0.116669 24 H 0.088557 25 H 0.065112 26 H 0.041761 27 H 0.100494 28 H 0.121140 29 H 0.128902 30 H 0.137292 31 H 0.070476 32 H 0.090515 33 H 0.094749 34 H 0.148862 35 H 0.132548 36 H 0.126628 37 H 0.138511 38 S -0.142733 39 Ni 0.310102 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S -0.468491 2 S -0.081123 3 S -0.142596 4 S -0.407957 5 N 0.090891 6 N 0.075837 7 N 0.121515 8 C 0.112244 9 C 0.008757 10 C 0.101035 11 C 0.065583 12 C 0.035862 13 C 0.049965 14 C 0.139039 15 C 0.031466 16 C 0.100606 38 S -0.142733 39 Ni 0.310102 APT charges: 1 1 S -0.317823 2 S 0.136795 3 S -0.096069 4 S -0.119788 5 N -0.712465 6 N -0.937743 7 N -0.727791 8 C 0.340029 9 C 0.360518 10 C 0.417281 11 C 0.493027 12 C 0.487001 13 C 0.348928 14 C 0.315073 15 C 0.387038 16 C 0.332837 17 H -0.096850 18 H -0.018321 19 H 0.044160 20 H 0.000879 21 H -0.113739 22 H -0.044497 23 H -0.077637 24 H -0.141445 25 H -0.021584 26 H -0.022938 27 H -0.017155 28 H -0.148516 29 H -0.037414 30 H -0.058781 31 H 0.011061 32 H 0.000200 33 H -0.083495 34 H -0.020266 35 H -0.101666 36 H -0.027912 37 H -0.049942 38 S -0.311137 39 Ni 0.630149 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.317823 2 S 0.136795 3 S -0.096069 4 S -0.119788 5 N -0.712465 6 N -0.937743 7 N -0.727791 8 C 0.269018 9 C 0.247658 10 C 0.295147 11 C 0.307060 12 C 0.321330 13 C 0.252733 14 C 0.242839 15 C 0.265106 16 C 0.254982 38 S -0.311137 39 Ni 0.630149 Electronic spatial extent (au): = 6259.8998 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 16.1582 Y= 1.0617 Z= -1.8724 Tot= 16.3010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.8947 YY= -154.2193 ZZ= -149.3881 XY= -0.4211 XZ= -2.7899 YZ= -0.7360 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3940 YY= -0.7186 ZZ= 4.1126 XY= -0.4211 XZ= -2.7899 YZ= -0.7360 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 147.4093 YYY= 7.5500 ZZZ= -14.1245 XYY= 51.4666 XXY= 0.4229 XXZ= -12.3007 XZZ= 38.2546 YZZ= -0.5378 YYZ= -14.2949 XYZ= 6.8884 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4930.6836 YYYY= -2189.6218 ZZZZ= -1613.8549 XXXY= -2.5938 XXXZ= -13.0488 YYYX= -6.0579 YYYZ= 0.1288 ZZZX= -19.5155 ZZZY= 5.1589 XXYY= -1166.0150 XXZZ= -1056.6523 YYZZ= -626.3335 XXYZ= -8.8501 YYXZ= -12.5730 ZZXY= 2.0306 N-N= 3.070035860849D+03 E-N=-1.567703965026D+04 KE= 4.006609641096D+03 Exact polarizability: 459.318 -2.404 383.732 -0.418 -4.440 320.759 Approx polarizability: 660.001 -15.885 541.901 7.211 -6.766 419.588 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 60031 NPrTT= 170214 LenC2= 54540 LenP2D= 113156. LDataN: DoStor=T MaxTD1=10 Len= 848 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.1508 -6.3385 -0.0076 -0.0069 -0.0024 5.0256 Low frequencies --- 24.9320 50.0376 88.7149 Diagonal vibrational polarizability: 54.7594209 29.0764992 46.8168998 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 -- 24.8119 50.0358 88.7043 Red. masses -- 10.0253 9.3599 11.8926 Frc consts -- 0.0036 0.0138 0.0551 IR Inten -- 1.0721 0.2016 1.0132 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.06 -0.15 -0.05 0.00 -0.25 0.14 -0.00 0.18 2 16 0.12 -0.01 0.14 -0.01 -0.06 -0.13 0.07 0.00 0.03 3 16 -0.08 -0.07 -0.08 -0.03 0.08 0.25 -0.21 0.12 0.28 4 16 0.02 0.08 -0.14 0.05 -0.10 0.08 0.02 0.05 -0.01 5 7 0.09 0.00 0.01 -0.01 -0.04 -0.06 0.02 -0.04 -0.07 6 7 -0.10 -0.03 0.01 -0.02 0.10 0.04 -0.15 -0.04 -0.02 7 7 0.05 0.02 -0.01 0.07 -0.05 0.05 -0.01 -0.01 -0.04 8 6 0.16 0.02 -0.02 -0.06 -0.11 -0.13 0.07 -0.04 -0.13 9 6 0.01 -0.03 0.05 -0.04 0.06 -0.09 -0.05 -0.04 -0.04 10 6 -0.07 -0.05 0.08 -0.04 0.11 -0.01 -0.14 -0.05 0.01 11 6 -0.17 -0.04 -0.03 -0.01 0.12 0.05 -0.18 -0.05 -0.04 12 6 -0.11 -0.04 0.02 -0.01 0.09 0.09 -0.14 -0.04 -0.00 13 6 -0.03 -0.03 0.05 0.04 0.04 0.11 -0.08 -0.06 0.02 14 6 0.05 0.04 -0.06 0.14 -0.10 0.09 -0.03 0.01 -0.07 15 6 0.15 0.01 0.04 0.08 -0.08 0.02 0.10 -0.05 -0.02 16 6 0.13 -0.01 0.08 0.02 -0.03 -0.03 0.08 -0.06 0.01 17 1 0.19 0.01 0.05 -0.11 -0.07 -0.16 0.08 -0.02 -0.04 18 1 0.23 0.04 -0.06 -0.03 -0.18 -0.12 0.19 -0.04 -0.19 19 1 0.11 0.02 -0.08 -0.10 -0.13 -0.17 -0.02 -0.07 -0.22 20 1 -0.02 -0.01 0.00 -0.05 0.08 -0.13 -0.07 0.01 -0.10 21 1 0.03 -0.04 0.12 -0.04 0.05 -0.13 -0.01 -0.07 -0.01 22 1 -0.05 -0.07 0.14 -0.02 0.10 0.04 -0.11 -0.07 0.08 23 1 -0.13 -0.07 0.10 -0.07 0.17 -0.02 -0.19 -0.03 0.02 24 1 -0.23 -0.09 -0.00 0.01 0.13 0.05 -0.20 -0.10 -0.04 25 1 -0.15 -0.03 -0.03 -0.00 0.12 0.04 -0.15 -0.05 -0.01 26 1 -0.20 -0.00 -0.10 -0.01 0.12 0.08 -0.20 -0.02 -0.08 27 1 -0.13 -0.02 -0.03 -0.01 0.09 0.09 -0.15 -0.04 -0.03 28 1 -0.16 -0.07 0.06 -0.03 0.12 0.13 -0.17 -0.04 0.03 29 1 0.00 -0.06 0.11 0.03 0.05 0.11 -0.05 -0.09 0.07 30 1 -0.05 -0.04 0.05 0.08 0.03 0.18 -0.10 -0.07 0.03 31 1 -0.01 0.04 -0.09 0.12 -0.07 0.12 -0.06 0.01 -0.09 32 1 0.09 0.08 -0.09 0.17 -0.16 0.02 -0.01 0.04 -0.07 33 1 0.07 0.03 -0.02 0.18 -0.12 0.16 -0.03 -0.01 -0.05 34 1 0.20 0.04 -0.02 0.10 -0.13 -0.02 0.16 -0.03 -0.08 35 1 0.17 -0.01 0.09 0.11 -0.09 0.07 0.13 -0.08 0.05 36 1 0.09 -0.05 0.14 0.01 0.02 -0.00 0.03 -0.08 0.08 37 1 0.21 -0.01 0.11 0.01 -0.06 -0.05 0.15 -0.05 0.03 38 16 -0.16 -0.06 0.28 -0.05 0.12 0.07 0.19 -0.10 -0.13 39 28 0.03 0.04 -0.09 0.01 -0.05 -0.05 0.01 0.07 -0.09 4 5 6 A A A Frequencies -- 109.2669 119.7825 148.8935 Red. masses -- 7.7013 4.4659 6.1027 Frc consts -- 0.0542 0.0378 0.0797 IR Inten -- 1.6860 0.5626 1.4481 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.09 0.05 0.02 -0.02 -0.04 0.10 0.04 -0.14 2 16 0.05 0.07 0.08 0.02 -0.08 -0.02 0.16 -0.04 -0.04 3 16 0.24 0.01 -0.06 0.08 -0.07 -0.00 0.02 0.03 -0.03 4 16 0.09 -0.06 0.05 0.03 -0.03 0.08 0.00 0.11 0.03 5 7 -0.11 0.01 -0.04 0.06 0.02 0.01 -0.08 0.01 0.01 6 7 -0.16 -0.00 -0.01 -0.04 0.11 0.03 -0.04 -0.04 -0.02 7 7 0.00 0.04 -0.05 -0.12 0.02 -0.04 -0.07 -0.09 0.05 8 6 -0.15 -0.04 -0.09 0.06 0.00 -0.01 -0.07 0.07 0.10 9 6 -0.18 0.04 -0.02 0.09 0.04 -0.01 0.01 -0.03 -0.00 10 6 -0.22 0.05 0.04 0.05 0.02 -0.01 -0.02 -0.06 -0.02 11 6 -0.19 -0.10 -0.03 -0.01 0.21 0.06 -0.12 -0.01 -0.06 12 6 -0.08 0.03 -0.03 -0.18 0.05 0.03 -0.03 -0.04 0.02 13 6 -0.02 0.07 -0.01 -0.20 -0.05 0.01 -0.02 -0.01 0.02 14 6 0.04 0.04 -0.06 -0.13 0.08 -0.13 -0.01 -0.16 0.12 15 6 0.02 0.06 -0.03 -0.03 0.02 -0.00 -0.20 -0.08 -0.01 16 6 -0.05 0.06 0.01 0.04 -0.02 0.02 -0.17 -0.04 -0.08 17 1 -0.18 -0.01 -0.09 0.05 0.01 -0.01 -0.02 0.01 0.01 18 1 -0.11 -0.09 -0.09 0.07 -0.01 -0.01 -0.22 0.11 0.15 19 1 -0.18 -0.06 -0.12 0.05 -0.00 -0.02 0.04 0.14 0.19 20 1 -0.20 0.06 -0.07 0.12 0.08 -0.01 0.05 0.02 0.03 21 1 -0.16 0.02 0.01 0.12 0.01 -0.05 0.05 -0.08 -0.03 22 1 -0.17 0.08 0.12 0.01 -0.06 -0.04 -0.04 -0.07 -0.03 23 1 -0.31 0.07 0.05 0.11 0.02 -0.02 -0.00 -0.07 -0.02 24 1 -0.21 -0.15 -0.05 -0.01 0.18 0.05 -0.18 -0.03 -0.02 25 1 -0.22 -0.13 0.03 0.09 0.25 0.04 -0.09 0.01 -0.08 26 1 -0.18 -0.11 -0.10 -0.07 0.28 0.11 -0.14 0.03 -0.11 27 1 -0.05 -0.01 -0.07 -0.25 0.13 0.07 -0.03 -0.05 -0.00 28 1 -0.09 0.07 -0.00 -0.19 -0.03 0.01 -0.04 -0.03 0.03 29 1 -0.04 0.11 0.04 -0.12 -0.17 -0.01 -0.07 0.05 0.02 30 1 0.03 0.09 -0.01 -0.32 -0.10 0.07 0.05 0.01 0.02 31 1 0.04 0.03 -0.07 -0.19 0.05 -0.20 0.06 -0.15 0.16 32 1 0.04 0.03 -0.07 -0.09 0.16 -0.15 -0.03 -0.26 0.10 33 1 0.05 0.06 -0.06 -0.11 0.09 -0.11 0.02 -0.12 0.13 34 1 0.05 0.04 -0.06 -0.00 0.09 -0.02 -0.28 -0.13 0.07 35 1 0.06 0.08 0.01 -0.05 -0.03 0.00 -0.23 -0.04 -0.08 36 1 -0.07 0.08 0.06 0.02 -0.10 0.04 -0.11 0.00 -0.16 37 1 -0.03 0.08 0.03 0.11 -0.02 0.05 -0.25 -0.08 -0.14 38 16 0.09 0.08 0.07 0.05 -0.04 -0.01 0.09 -0.02 0.03 39 28 0.01 -0.07 -0.03 -0.01 0.00 0.01 -0.00 0.05 0.05 7 8 9 A A A Frequencies -- 160.6727 167.8408 183.1052 Red. masses -- 4.9509 4.7607 4.1551 Frc consts -- 0.0753 0.0790 0.0821 IR Inten -- 0.9291 1.1195 0.4410 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 -0.04 -0.04 -0.11 0.03 -0.02 0.04 0.05 2 16 0.07 0.06 0.04 -0.01 0.04 0.05 -0.08 -0.06 -0.01 3 16 -0.01 0.04 -0.02 -0.02 0.05 0.04 0.06 -0.08 0.02 4 16 0.02 0.01 -0.07 0.03 -0.07 -0.08 0.05 -0.05 0.04 5 7 -0.07 -0.03 0.03 0.00 0.05 0.06 0.04 0.05 -0.08 6 7 0.02 -0.01 0.16 0.02 0.04 -0.04 -0.09 -0.02 0.03 7 7 -0.05 0.00 -0.00 0.02 -0.02 0.02 0.01 0.04 0.01 8 6 -0.06 -0.00 0.06 0.06 0.17 0.20 0.13 0.16 0.02 9 6 -0.07 -0.04 0.04 0.07 0.00 0.05 0.05 -0.03 -0.06 10 6 0.00 -0.01 0.03 0.08 -0.01 -0.01 -0.06 -0.04 0.00 11 6 0.25 -0.05 0.28 -0.11 0.18 -0.12 0.01 -0.09 0.09 12 6 -0.04 -0.00 0.05 -0.01 0.02 0.02 -0.08 -0.01 -0.01 13 6 -0.07 0.02 0.04 0.02 0.01 0.03 0.01 0.11 0.03 14 6 -0.00 -0.01 -0.01 0.06 -0.04 0.02 -0.00 -0.04 0.16 15 6 -0.02 -0.00 0.01 -0.05 0.02 0.02 -0.01 -0.03 -0.06 16 6 -0.06 0.01 0.02 -0.05 0.05 -0.01 -0.00 0.03 -0.14 17 1 -0.04 -0.03 0.04 0.12 0.13 0.23 0.17 0.17 0.19 18 1 -0.11 0.02 0.08 -0.03 0.31 0.19 0.19 0.31 -0.06 19 1 -0.02 0.02 0.10 0.14 0.18 0.29 0.09 0.10 0.02 20 1 -0.08 -0.09 0.06 0.10 -0.01 0.10 0.07 0.05 -0.09 21 1 -0.11 -0.00 0.03 0.06 0.01 0.03 0.13 -0.09 -0.03 22 1 -0.01 -0.00 -0.01 0.05 -0.04 -0.06 -0.04 -0.08 0.06 23 1 0.07 0.05 -0.00 0.13 -0.06 -0.00 -0.09 0.00 -0.01 24 1 0.41 -0.01 0.17 -0.22 0.18 -0.03 0.07 -0.14 0.02 25 1 0.22 -0.07 0.34 -0.05 0.22 -0.22 0.02 -0.10 0.17 26 1 0.27 -0.11 0.43 -0.16 0.24 -0.16 0.01 -0.09 0.11 27 1 -0.05 0.01 0.05 -0.03 0.04 0.01 -0.09 -0.01 -0.11 28 1 -0.02 -0.06 -0.01 -0.04 0.01 0.05 -0.13 -0.05 0.03 29 1 -0.07 0.02 0.03 0.00 0.03 0.03 -0.06 0.21 0.11 30 1 -0.06 0.02 0.05 0.04 0.02 0.04 0.14 0.16 -0.01 31 1 -0.01 -0.01 -0.02 0.08 -0.04 0.03 0.04 0.03 0.26 32 1 0.02 -0.03 -0.05 0.06 -0.08 0.01 -0.03 -0.14 0.15 33 1 0.03 0.00 0.02 0.08 -0.02 0.04 -0.01 -0.10 0.18 34 1 -0.00 -0.02 -0.02 -0.08 -0.00 0.05 -0.02 -0.07 -0.06 35 1 0.00 0.01 0.04 -0.05 0.06 -0.02 -0.01 -0.06 -0.04 36 1 -0.05 0.03 0.01 -0.01 0.08 -0.07 0.04 0.09 -0.18 37 1 -0.09 0.02 0.02 -0.11 0.03 -0.05 -0.07 -0.01 -0.19 38 16 0.05 -0.02 -0.01 0.03 0.00 -0.00 -0.03 -0.01 -0.01 39 28 -0.04 -0.00 -0.12 -0.03 -0.08 -0.08 0.00 0.06 -0.05 10 11 12 A A A Frequencies -- 204.3922 210.0140 220.9393 Red. masses -- 5.5482 5.7470 8.8518 Frc consts -- 0.1366 0.1493 0.2546 IR Inten -- 0.4154 5.5734 7.1943 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.16 -0.02 0.11 -0.03 0.13 0.07 -0.04 0.07 2 16 0.02 0.13 0.07 -0.02 -0.09 -0.09 -0.01 -0.02 -0.10 3 16 0.03 -0.05 0.01 0.04 0.01 -0.05 -0.10 0.04 0.01 4 16 -0.04 -0.15 0.03 -0.06 0.04 0.07 0.09 0.02 -0.18 5 7 -0.02 -0.05 0.01 -0.07 -0.02 -0.02 -0.02 0.03 -0.03 6 7 0.01 -0.03 0.00 0.01 -0.04 -0.02 -0.14 0.00 0.02 7 7 0.04 0.02 -0.00 0.08 -0.05 -0.02 -0.00 0.03 -0.03 8 6 -0.20 -0.11 0.09 -0.07 0.02 0.05 -0.11 0.03 0.05 9 6 0.02 -0.06 0.00 -0.04 -0.06 -0.00 0.02 -0.01 -0.03 10 6 0.06 -0.07 -0.04 0.04 -0.08 -0.10 -0.05 -0.05 -0.04 11 6 -0.05 0.09 -0.03 0.03 0.11 -0.01 0.04 0.03 0.14 12 6 -0.09 -0.07 0.00 -0.07 -0.08 0.02 -0.20 -0.03 -0.02 13 6 -0.00 -0.01 0.03 0.01 -0.08 0.04 -0.06 0.03 0.02 14 6 -0.01 0.01 0.04 0.17 -0.04 -0.10 -0.01 0.05 -0.05 15 6 0.09 -0.02 -0.01 0.15 -0.05 0.03 -0.05 0.05 -0.05 16 6 -0.03 0.04 -0.05 -0.02 0.03 -0.00 -0.06 0.08 -0.10 17 1 -0.28 -0.08 -0.09 -0.07 0.01 0.04 -0.12 -0.01 -0.13 18 1 -0.37 -0.18 0.19 -0.12 0.06 0.06 -0.32 0.00 0.16 19 1 -0.09 -0.12 0.22 -0.03 0.01 0.10 0.03 0.09 0.19 20 1 0.03 -0.10 0.04 -0.04 -0.13 0.05 0.04 0.02 -0.02 21 1 -0.00 -0.04 -0.01 -0.09 -0.02 -0.00 0.06 -0.05 -0.01 22 1 0.02 -0.09 -0.10 -0.01 -0.08 -0.20 -0.09 -0.12 -0.07 23 1 0.13 -0.08 -0.05 0.16 -0.10 -0.11 0.01 -0.06 -0.06 24 1 -0.13 0.07 0.02 0.04 0.19 0.02 0.18 0.07 0.04 25 1 0.03 0.14 -0.10 0.07 0.15 -0.11 0.05 0.03 0.15 26 1 -0.11 0.17 -0.04 0.01 0.12 0.08 0.04 -0.00 0.28 27 1 -0.17 0.01 -0.09 -0.12 -0.03 -0.03 -0.25 0.02 -0.12 28 1 -0.16 -0.18 0.04 -0.12 -0.15 0.05 -0.27 -0.10 0.04 29 1 -0.01 0.01 0.10 0.02 -0.09 0.09 -0.07 0.05 0.10 30 1 0.03 0.00 -0.00 0.00 -0.09 0.05 -0.02 0.04 0.02 31 1 -0.04 0.05 0.07 0.13 -0.07 -0.16 0.01 0.02 -0.06 32 1 -0.00 0.03 0.03 0.22 -0.04 -0.17 -0.03 0.06 -0.02 33 1 -0.03 -0.04 0.05 0.24 0.01 -0.04 -0.02 0.08 -0.07 34 1 0.14 -0.11 -0.10 0.25 -0.14 -0.11 -0.09 0.01 -0.01 35 1 0.16 -0.02 0.09 0.27 -0.00 0.17 -0.06 0.06 -0.08 36 1 0.02 0.14 -0.09 -0.01 0.14 0.01 -0.01 0.13 -0.16 37 1 -0.15 0.06 -0.07 -0.09 0.02 -0.03 -0.15 0.07 -0.14 38 16 -0.03 -0.07 -0.06 -0.06 0.10 0.09 -0.11 0.06 0.03 39 28 0.07 0.05 -0.03 -0.07 0.06 -0.04 0.19 -0.09 0.11 13 14 15 A A A Frequencies -- 230.2417 233.4130 239.7982 Red. masses -- 5.1637 3.2157 5.8768 Frc consts -- 0.1613 0.1032 0.1991 IR Inten -- 0.6406 4.1920 1.0342 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 -0.06 -0.06 -0.03 0.00 -0.06 -0.14 -0.05 -0.06 2 16 0.02 0.06 0.07 0.03 0.04 0.03 -0.09 -0.12 0.05 3 16 -0.04 0.05 -0.03 0.01 0.01 0.01 -0.01 -0.04 0.01 4 16 -0.10 0.07 0.07 -0.02 -0.04 0.01 0.12 0.17 -0.03 5 7 0.08 -0.02 -0.04 -0.07 0.08 -0.07 -0.03 -0.01 -0.00 6 7 -0.07 0.01 -0.01 -0.04 -0.04 -0.07 0.04 -0.05 -0.02 7 7 0.06 0.05 -0.06 0.03 -0.02 0.05 0.04 0.08 0.06 8 6 0.02 -0.04 -0.00 0.07 0.17 -0.05 -0.14 -0.05 0.02 9 6 0.14 -0.03 -0.07 -0.13 -0.00 -0.02 -0.02 -0.04 0.00 10 6 0.02 -0.06 -0.02 -0.06 -0.03 -0.13 0.04 -0.06 -0.06 11 6 0.03 -0.01 0.05 0.08 0.03 0.00 -0.01 0.04 -0.04 12 6 -0.14 -0.01 -0.07 -0.00 -0.06 0.03 -0.00 -0.08 0.01 13 6 0.03 0.11 -0.00 0.01 -0.11 0.03 0.04 -0.00 0.03 14 6 0.20 -0.01 -0.04 -0.03 0.04 -0.01 -0.10 0.12 0.10 15 6 0.08 0.03 -0.08 0.08 -0.03 0.07 0.14 0.00 0.04 16 6 0.06 0.04 -0.09 -0.02 0.04 0.00 0.00 0.08 -0.01 17 1 -0.01 -0.02 -0.03 0.13 0.19 0.22 -0.17 -0.09 -0.21 18 1 -0.01 -0.05 0.01 0.27 0.32 -0.19 -0.34 -0.14 0.14 19 1 0.04 -0.06 0.03 -0.05 0.09 -0.15 -0.00 0.03 0.13 20 1 0.19 0.08 -0.07 -0.16 -0.09 -0.00 -0.01 -0.08 0.05 21 1 0.23 -0.11 -0.11 -0.17 0.05 0.06 -0.04 -0.02 0.01 22 1 0.02 -0.13 0.04 -0.10 0.00 -0.23 0.01 -0.05 -0.12 23 1 0.00 -0.05 -0.02 0.04 -0.07 -0.14 0.10 -0.07 -0.07 24 1 0.10 -0.06 -0.02 0.21 0.22 -0.02 -0.05 0.07 0.00 25 1 0.08 -0.01 0.12 -0.01 0.02 -0.09 0.02 0.06 -0.11 26 1 0.01 0.01 0.10 0.15 -0.08 0.18 -0.02 0.06 -0.03 27 1 -0.22 0.05 -0.25 0.01 -0.07 0.06 -0.04 -0.04 -0.04 28 1 -0.26 -0.13 0.01 -0.00 0.01 0.06 -0.04 -0.12 0.04 29 1 -0.02 0.20 0.12 0.04 -0.15 0.02 0.02 0.03 0.09 30 1 0.17 0.16 -0.02 -0.06 -0.12 0.02 0.05 0.02 -0.06 31 1 0.20 -0.00 -0.03 -0.06 0.01 -0.04 -0.09 0.14 0.13 32 1 0.23 -0.10 -0.12 -0.03 0.11 0.02 -0.14 0.18 0.18 33 1 0.27 0.01 0.04 -0.06 0.03 -0.04 -0.19 0.05 0.02 34 1 0.09 0.01 -0.09 0.13 -0.09 -0.01 0.23 -0.09 -0.08 35 1 0.08 0.01 -0.05 0.14 -0.03 0.16 0.23 -0.03 0.20 36 1 0.09 0.08 -0.13 -0.03 0.11 0.04 0.03 0.20 -0.01 37 1 -0.01 0.06 -0.10 -0.02 -0.02 -0.05 -0.10 0.08 -0.04 38 16 0.05 -0.05 -0.02 0.02 -0.03 -0.02 0.12 -0.00 -0.01 39 28 -0.06 -0.05 0.09 0.01 -0.02 0.06 0.01 0.02 -0.01 16 17 18 A A A Frequencies -- 252.9459 289.8810 298.7281 Red. masses -- 5.4405 1.6319 1.3770 Frc consts -- 0.2051 0.0808 0.0724 IR Inten -- 4.0202 1.3573 0.2466 Atom AN X Y Z X Y Z X Y Z 1 16 -0.07 0.13 -0.00 -0.00 0.02 0.00 -0.01 0.00 -0.00 2 16 -0.09 0.00 0.06 -0.01 -0.02 0.01 -0.01 0.00 0.00 3 16 0.01 -0.10 0.05 -0.01 -0.01 -0.00 0.01 0.00 0.00 4 16 0.13 0.07 -0.02 0.01 -0.00 -0.01 -0.01 0.01 0.02 5 7 -0.06 0.03 0.04 0.00 -0.04 0.02 0.01 -0.01 -0.02 6 7 -0.03 0.04 -0.03 0.01 -0.04 0.01 -0.04 -0.01 0.02 7 7 0.02 -0.13 -0.07 0.00 0.03 -0.01 -0.01 -0.01 -0.02 8 6 -0.01 0.05 0.02 0.03 -0.06 -0.03 -0.01 0.01 0.05 9 6 -0.04 0.05 0.03 -0.05 -0.05 0.04 0.05 -0.01 -0.03 10 6 -0.03 0.04 0.00 0.00 -0.04 0.00 -0.04 -0.01 0.04 11 6 0.03 -0.01 0.01 -0.01 0.10 0.00 -0.04 0.01 0.02 12 6 -0.03 0.03 -0.02 -0.02 -0.04 -0.02 0.08 0.03 0.04 13 6 -0.01 -0.07 -0.01 0.02 0.05 -0.02 -0.01 0.00 -0.00 14 6 0.24 -0.15 -0.19 0.04 -0.01 0.03 -0.01 0.01 -0.06 15 6 -0.06 -0.01 0.01 -0.08 0.06 -0.03 0.03 -0.03 -0.02 16 6 -0.07 -0.03 0.07 0.01 -0.00 0.01 -0.00 -0.01 -0.04 17 1 0.04 -0.01 -0.04 -0.01 0.03 0.19 0.01 -0.04 -0.08 18 1 -0.08 0.04 0.05 0.29 -0.04 -0.16 -0.18 0.03 0.13 19 1 0.04 0.13 0.04 -0.16 -0.19 -0.18 0.12 0.08 0.16 20 1 -0.03 0.06 0.04 -0.09 -0.12 0.04 0.08 0.08 -0.06 21 1 -0.05 0.05 0.01 -0.10 0.00 0.08 0.11 -0.08 -0.06 22 1 -0.04 0.05 -0.02 -0.00 -0.02 -0.03 -0.02 -0.03 0.11 23 1 -0.02 0.01 0.01 0.02 -0.06 0.00 -0.11 0.02 0.04 24 1 0.08 -0.08 -0.05 0.05 0.49 0.12 0.07 0.45 0.12 25 1 0.07 -0.01 0.09 -0.25 0.07 -0.27 -0.41 -0.08 -0.22 26 1 0.01 0.02 0.02 0.16 -0.13 0.17 0.22 -0.33 0.16 27 1 -0.04 0.04 0.00 -0.05 -0.02 -0.10 0.18 -0.07 0.15 28 1 -0.04 0.05 0.01 -0.05 -0.12 -0.03 0.18 0.16 -0.03 29 1 0.03 -0.12 -0.05 -0.02 0.10 0.03 -0.01 -0.01 -0.05 30 1 -0.04 -0.11 0.10 0.08 0.09 -0.06 -0.02 -0.01 0.01 31 1 0.15 -0.19 -0.28 0.07 0.00 0.06 -0.03 -0.01 -0.10 32 1 0.34 -0.18 -0.34 0.02 -0.06 0.02 0.01 0.05 -0.07 33 1 0.37 -0.07 -0.05 0.05 0.00 0.03 -0.00 0.03 -0.06 34 1 -0.10 0.01 0.06 -0.16 0.12 0.08 0.07 -0.06 -0.07 35 1 -0.05 0.11 -0.06 -0.16 0.07 -0.16 0.06 -0.05 0.04 36 1 -0.09 -0.08 0.09 0.00 -0.07 0.00 0.01 0.03 -0.05 37 1 -0.00 -0.04 0.08 0.04 0.03 0.06 -0.04 -0.01 -0.06 38 16 0.01 -0.04 -0.06 0.03 0.02 0.01 -0.01 -0.01 -0.00 39 28 0.01 0.01 0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 19 20 21 A A A Frequencies -- 305.1570 308.8377 318.2486 Red. masses -- 3.0048 5.6366 17.4732 Frc consts -- 0.1649 0.3168 1.0427 IR Inten -- 6.1279 15.3860 12.6313 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.04 -0.01 0.00 0.15 -0.00 -0.16 -0.25 -0.06 2 16 0.01 0.06 -0.02 -0.02 -0.10 0.05 -0.15 -0.10 0.11 3 16 -0.01 -0.05 0.02 -0.09 -0.02 -0.06 0.01 0.18 -0.08 4 16 0.02 0.11 0.08 -0.06 -0.09 -0.08 -0.23 -0.07 0.05 5 7 -0.05 -0.07 -0.03 -0.02 -0.06 -0.04 -0.02 -0.02 0.03 6 7 0.08 -0.02 0.11 0.04 0.02 0.09 -0.00 0.06 0.00 7 7 -0.02 0.01 -0.03 -0.01 -0.01 -0.04 0.01 -0.11 -0.10 8 6 0.01 0.02 0.04 -0.00 0.02 0.08 -0.01 0.00 0.06 9 6 -0.06 -0.07 -0.02 -0.00 -0.04 -0.05 -0.06 0.03 0.05 10 6 0.02 0.01 0.03 0.01 0.04 0.05 -0.01 0.07 0.05 11 6 -0.07 0.04 0.02 -0.05 -0.02 0.04 0.03 -0.00 0.02 12 6 0.06 0.01 0.04 0.05 0.05 0.03 -0.02 0.05 -0.03 13 6 -0.03 0.03 -0.00 -0.03 0.02 -0.01 -0.03 -0.08 -0.04 14 6 -0.01 0.01 -0.06 -0.02 0.02 -0.08 0.04 -0.17 -0.07 15 6 0.03 -0.03 -0.05 0.07 -0.06 -0.05 -0.05 -0.06 -0.07 16 6 -0.04 0.01 -0.07 -0.02 0.01 -0.09 -0.04 -0.09 0.02 17 1 0.01 0.12 0.45 -0.02 0.12 0.40 -0.03 0.07 0.24 18 1 0.34 0.20 -0.17 0.21 0.20 -0.08 0.13 0.08 -0.03 19 1 -0.21 -0.20 -0.10 -0.14 -0.18 0.03 -0.11 -0.12 0.02 20 1 -0.08 -0.10 -0.02 -0.01 -0.02 -0.07 -0.12 -0.04 0.02 21 1 -0.12 -0.02 -0.04 -0.02 -0.03 -0.09 -0.13 0.09 0.04 22 1 0.03 0.04 0.03 0.03 0.03 0.09 -0.01 0.09 0.04 23 1 0.03 0.10 0.00 -0.03 0.13 0.02 -0.03 0.06 0.05 24 1 -0.25 -0.15 0.09 -0.18 -0.26 0.04 0.05 -0.08 -0.02 25 1 0.11 0.10 0.04 0.11 0.02 0.14 0.06 -0.01 0.10 26 1 -0.20 0.22 -0.12 -0.17 0.15 -0.12 0.01 0.02 0.01 27 1 0.08 -0.01 0.10 0.09 0.02 0.11 -0.02 0.07 0.02 28 1 0.13 -0.01 -0.06 0.12 0.07 -0.04 -0.00 0.06 -0.04 29 1 -0.05 0.06 -0.02 -0.03 0.03 -0.04 0.03 -0.17 -0.11 30 1 0.00 0.04 -0.01 -0.02 0.01 0.03 -0.11 -0.14 0.09 31 1 -0.02 -0.00 -0.08 -0.09 0.01 -0.12 -0.01 -0.12 -0.04 32 1 0.00 0.02 -0.06 0.01 0.07 -0.11 0.10 -0.21 -0.15 33 1 0.00 0.03 -0.05 -0.02 -0.00 -0.06 0.09 -0.20 0.03 34 1 0.08 -0.07 -0.12 0.15 -0.13 -0.16 -0.09 -0.04 -0.02 35 1 0.07 -0.05 0.04 0.15 -0.08 0.08 -0.05 0.03 -0.13 36 1 -0.01 0.08 -0.09 0.02 0.11 -0.12 -0.07 -0.17 0.04 37 1 -0.12 0.03 -0.07 -0.13 0.01 -0.12 0.03 -0.07 0.06 38 16 -0.07 -0.02 -0.03 0.18 0.14 0.05 0.09 -0.02 0.06 39 28 0.05 -0.03 -0.01 -0.01 -0.04 0.04 0.28 0.22 -0.03 22 23 24 A A A Frequencies -- 327.4301 330.8552 342.8315 Red. masses -- 7.8498 3.7826 1.5853 Frc consts -- 0.4958 0.2440 0.1098 IR Inten -- 1.1921 3.2449 5.5125 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.09 -0.00 0.02 0.08 0.01 0.00 -0.01 0.00 2 16 -0.08 -0.11 0.02 -0.01 -0.05 -0.01 -0.00 -0.00 -0.00 3 16 0.15 0.26 0.01 0.05 0.10 -0.00 0.02 0.02 -0.00 4 16 0.03 -0.04 -0.08 -0.00 0.05 0.01 0.03 0.00 -0.03 5 7 0.00 -0.00 -0.07 -0.02 -0.06 0.04 -0.02 -0.01 0.04 6 7 0.07 -0.08 0.13 -0.01 0.07 -0.06 -0.05 0.03 -0.06 7 7 -0.01 0.04 0.05 -0.01 -0.02 -0.09 0.01 -0.01 0.02 8 6 0.01 -0.01 -0.09 0.03 0.00 0.11 -0.08 -0.04 0.05 9 6 -0.02 -0.07 -0.04 -0.09 0.01 0.05 0.10 0.03 -0.03 10 6 0.02 -0.06 -0.02 -0.00 0.08 0.04 -0.00 -0.01 -0.01 11 6 -0.08 0.02 0.06 0.05 0.03 -0.04 0.02 -0.03 -0.02 12 6 0.07 -0.06 0.10 -0.07 0.06 -0.12 -0.00 0.03 0.00 13 6 -0.00 0.01 0.05 -0.01 0.06 -0.08 0.01 -0.03 0.01 14 6 0.08 0.09 -0.09 -0.09 -0.09 0.07 -0.01 0.00 0.01 15 6 -0.08 0.04 -0.00 0.12 -0.06 -0.05 0.01 -0.01 0.03 16 6 -0.01 0.04 -0.09 0.01 -0.04 0.05 -0.03 0.01 0.02 17 1 0.02 -0.01 -0.08 0.08 -0.03 0.17 -0.19 0.17 0.45 18 1 0.04 -0.02 -0.10 -0.00 0.10 0.09 0.35 0.02 -0.17 19 1 -0.01 0.01 -0.12 0.07 0.01 0.15 -0.38 -0.35 -0.15 20 1 -0.03 -0.10 -0.03 -0.17 -0.11 0.03 0.20 0.21 -0.01 21 1 -0.03 -0.05 0.01 -0.21 0.13 0.06 0.21 -0.10 -0.16 22 1 -0.00 -0.06 -0.05 0.03 0.13 0.07 -0.01 -0.06 0.01 23 1 0.09 0.04 -0.06 -0.08 0.04 0.07 -0.01 -0.05 0.01 24 1 -0.28 -0.17 0.13 0.14 0.13 -0.06 0.11 0.01 -0.07 25 1 0.13 0.11 0.04 -0.05 -0.01 -0.04 -0.03 -0.06 0.02 26 1 -0.24 0.24 -0.08 0.13 -0.08 0.02 0.07 -0.09 0.03 27 1 0.11 -0.10 0.14 -0.13 0.12 -0.19 0.03 -0.00 0.03 28 1 0.15 -0.06 0.01 -0.13 -0.03 -0.09 0.00 0.11 0.04 29 1 -0.01 0.04 0.05 -0.04 0.11 -0.05 0.03 -0.06 -0.01 30 1 0.02 0.03 -0.00 0.06 0.07 -0.05 -0.03 -0.05 0.03 31 1 0.06 -0.00 -0.21 -0.09 0.03 0.21 -0.00 -0.01 0.00 32 1 0.12 0.14 -0.12 -0.12 -0.15 0.08 -0.02 0.02 0.03 33 1 0.14 0.20 -0.09 -0.15 -0.23 0.09 -0.02 0.01 -0.01 34 1 -0.16 0.04 0.10 0.27 -0.08 -0.22 0.03 -0.04 -0.00 35 1 -0.16 0.01 -0.10 0.25 -0.05 0.14 0.05 0.01 0.06 36 1 0.03 0.07 -0.13 -0.01 -0.02 0.08 -0.02 0.03 0.01 37 1 -0.07 0.02 -0.13 0.03 -0.01 0.09 -0.06 0.03 0.03 38 16 -0.06 -0.19 0.01 -0.03 -0.08 0.00 -0.02 -0.02 -0.00 39 28 -0.04 0.00 0.04 0.00 -0.06 0.00 -0.01 0.02 0.00 25 26 27 A A A Frequencies -- 353.7669 371.9203 380.3227 Red. masses -- 5.9715 2.2478 1.1204 Frc consts -- 0.4403 0.1832 0.0955 IR Inten -- 5.7859 12.1778 1.0732 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.12 -0.02 0.00 0.02 0.00 -0.00 0.01 -0.00 2 16 0.04 0.05 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 0.00 3 16 0.01 -0.03 0.04 -0.01 0.01 -0.01 0.00 -0.00 -0.00 4 16 0.11 -0.10 -0.13 -0.03 0.02 0.03 -0.00 0.00 0.00 5 7 -0.06 -0.04 -0.00 -0.03 0.06 -0.01 -0.00 -0.02 0.01 6 7 0.13 -0.00 0.08 0.14 -0.00 0.08 -0.03 0.01 -0.01 7 7 -0.05 -0.00 -0.06 0.02 -0.03 0.03 0.03 -0.02 -0.00 8 6 0.03 0.01 -0.02 -0.03 0.06 -0.06 0.02 -0.01 0.01 9 6 -0.03 -0.01 -0.01 0.05 0.07 -0.04 -0.01 -0.01 0.00 10 6 0.05 0.06 0.08 0.05 0.08 0.05 -0.02 -0.00 0.01 11 6 -0.02 0.01 -0.02 -0.01 -0.07 -0.02 0.01 0.03 0.02 12 6 -0.04 -0.03 -0.07 -0.09 -0.07 -0.02 0.00 0.01 0.00 13 6 -0.04 0.07 -0.06 0.01 -0.06 0.03 0.04 0.01 0.00 14 6 -0.00 -0.04 -0.04 -0.01 0.01 -0.02 -0.01 0.01 -0.03 15 6 0.10 -0.08 -0.03 -0.01 -0.00 0.04 -0.00 -0.01 -0.00 16 6 -0.04 -0.05 -0.00 -0.05 0.02 0.01 -0.00 -0.02 0.00 17 1 0.10 -0.06 -0.03 -0.03 0.07 -0.02 0.04 -0.03 0.00 18 1 0.00 0.03 -0.02 0.03 0.04 -0.08 -0.01 0.00 0.02 19 1 0.06 0.09 -0.03 -0.08 0.05 -0.10 0.04 0.01 0.03 20 1 -0.04 -0.03 -0.01 0.11 0.18 -0.03 -0.01 -0.00 -0.01 21 1 -0.07 0.02 -0.06 0.12 -0.01 -0.12 -0.00 -0.02 -0.01 22 1 0.12 0.13 0.17 0.11 0.12 0.16 -0.02 -0.01 0.02 23 1 -0.07 0.16 0.07 -0.07 0.17 0.05 -0.03 -0.01 0.01 24 1 -0.13 0.13 0.11 -0.07 0.11 0.10 0.02 -0.02 -0.01 25 1 -0.18 -0.02 -0.15 -0.28 -0.15 -0.13 0.09 0.06 0.04 26 1 0.06 -0.09 -0.10 0.16 -0.26 -0.11 -0.05 0.09 0.05 27 1 -0.17 0.09 -0.18 -0.29 0.12 -0.20 0.02 -0.01 -0.01 28 1 -0.11 -0.27 -0.11 -0.25 -0.39 0.03 -0.00 0.04 0.02 29 1 -0.10 0.16 0.01 0.01 -0.04 0.08 0.02 0.03 0.01 30 1 0.09 0.11 -0.09 0.01 -0.05 0.01 0.07 0.01 0.01 31 1 0.12 -0.08 -0.02 0.11 -0.07 -0.04 0.49 -0.20 -0.02 32 1 -0.07 -0.12 0.02 -0.10 0.03 0.11 -0.37 -0.07 0.39 33 1 -0.00 0.04 -0.09 -0.06 0.11 -0.15 -0.17 0.34 -0.48 34 1 0.26 -0.16 -0.25 -0.02 -0.04 0.04 -0.02 -0.03 0.01 35 1 0.25 -0.10 0.20 0.00 0.03 0.04 -0.01 0.00 -0.02 36 1 -0.05 0.01 0.03 -0.06 0.03 0.03 -0.01 -0.03 0.00 37 1 -0.05 -0.04 0.01 -0.02 -0.01 -0.02 -0.00 -0.01 0.01 38 16 -0.03 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 39 28 -0.07 0.13 0.11 0.02 -0.03 -0.03 -0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 411.0311 416.7143 440.9598 Red. masses -- 2.3139 2.0638 3.2250 Frc consts -- 0.2303 0.2111 0.3695 IR Inten -- 5.6197 8.1945 26.3101 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 2 16 0.01 0.00 -0.01 0.00 0.01 -0.00 0.01 0.00 -0.01 3 16 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 4 16 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 5 7 -0.05 -0.10 -0.04 0.13 0.01 -0.02 0.09 0.14 -0.00 6 7 -0.01 0.03 0.01 0.01 0.06 -0.03 0.00 -0.05 0.09 7 7 0.17 -0.01 -0.01 -0.00 -0.03 0.05 0.11 -0.06 -0.14 8 6 0.01 0.00 0.08 -0.01 -0.05 0.06 -0.08 0.04 -0.03 9 6 -0.03 -0.04 -0.08 -0.07 0.01 0.06 0.02 0.06 0.07 10 6 -0.03 0.05 0.02 0.03 0.06 0.01 -0.04 -0.02 0.05 11 6 0.00 0.02 0.02 0.01 -0.07 -0.04 -0.05 0.05 0.09 12 6 -0.02 0.01 -0.00 -0.04 0.04 0.02 0.03 -0.03 -0.01 13 6 0.13 -0.08 0.02 -0.01 -0.05 0.05 0.02 -0.12 -0.07 14 6 -0.04 0.09 0.01 0.01 0.01 -0.03 -0.07 -0.13 0.03 15 6 -0.04 0.03 -0.07 -0.03 -0.04 0.02 0.05 0.06 -0.09 16 6 0.00 -0.06 -0.01 0.07 0.03 -0.13 0.05 0.09 -0.04 17 1 0.08 -0.05 0.12 -0.13 0.07 0.11 -0.23 0.18 -0.06 18 1 -0.09 0.15 0.07 0.02 -0.04 0.05 -0.00 -0.08 -0.03 19 1 0.10 0.02 0.18 -0.05 -0.20 0.10 -0.17 -0.10 -0.07 20 1 -0.01 0.02 -0.10 -0.25 -0.27 -0.00 -0.02 0.05 0.03 21 1 -0.03 -0.05 -0.17 -0.26 0.22 0.25 0.07 0.04 0.22 22 1 0.02 0.05 0.13 0.00 0.08 -0.08 -0.07 -0.02 -0.00 23 1 -0.15 0.13 0.02 0.07 0.01 0.01 0.02 -0.03 0.04 24 1 0.01 -0.00 0.01 0.05 -0.01 -0.06 -0.12 0.05 0.14 25 1 0.03 0.03 0.03 -0.16 -0.15 0.01 0.05 0.11 0.01 26 1 -0.02 0.04 0.03 0.13 -0.21 -0.09 -0.12 0.14 0.11 27 1 -0.10 0.07 -0.13 -0.10 0.09 -0.00 0.07 -0.06 0.05 28 1 -0.14 -0.07 0.10 -0.11 -0.00 0.08 0.10 -0.02 -0.08 29 1 0.22 -0.21 0.02 0.01 -0.08 0.02 0.12 -0.25 -0.10 30 1 -0.03 -0.15 0.10 -0.06 -0.07 0.09 -0.12 -0.19 0.04 31 1 -0.27 0.17 -0.02 0.03 -0.05 -0.09 0.00 0.00 0.22 32 1 0.06 0.29 -0.03 -0.01 0.06 0.01 -0.17 -0.20 0.14 33 1 -0.12 -0.13 0.04 0.00 0.09 -0.08 -0.19 -0.29 -0.04 34 1 -0.22 0.07 0.15 -0.10 -0.03 0.10 0.00 0.07 -0.04 35 1 -0.16 0.11 -0.31 -0.12 -0.09 -0.08 0.05 0.17 -0.18 36 1 -0.06 -0.18 0.06 0.19 0.16 -0.27 0.06 0.05 -0.06 37 1 0.10 0.01 0.10 -0.15 -0.03 -0.26 0.06 0.08 -0.05 38 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 39 28 -0.02 0.02 0.01 -0.02 0.01 0.00 -0.03 -0.00 0.01 31 32 33 A A A Frequencies -- 457.9153 475.4342 512.1219 Red. masses -- 1.8836 2.1611 28.2496 Frc consts -- 0.2327 0.2878 4.3653 IR Inten -- 1.0079 2.9845 27.5997 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.42 0.05 0.19 2 16 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.57 -0.35 0.14 3 16 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 0.08 -0.01 4 16 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.03 0.02 5 7 0.03 0.03 0.04 -0.06 -0.02 0.08 0.00 0.00 -0.02 6 7 -0.02 -0.04 -0.05 -0.03 0.07 0.05 0.00 0.01 0.03 7 7 0.02 -0.08 0.02 0.08 -0.03 -0.04 -0.00 -0.03 0.00 8 6 0.02 -0.01 -0.04 0.08 -0.03 -0.08 -0.02 0.01 0.01 9 6 0.01 0.03 0.06 0.02 0.00 0.08 0.00 -0.01 -0.02 10 6 -0.05 0.00 0.10 0.08 -0.05 -0.05 0.02 -0.01 -0.04 11 6 0.04 0.07 0.00 -0.06 -0.05 0.04 -0.02 -0.02 0.02 12 6 0.01 -0.06 -0.03 -0.02 0.10 0.01 0.01 0.02 0.00 13 6 0.09 0.04 -0.00 0.06 0.03 0.01 0.02 0.04 0.01 14 6 -0.07 0.01 -0.08 -0.04 0.01 -0.02 0.03 -0.02 -0.05 15 6 -0.02 -0.07 0.05 0.01 -0.01 -0.03 -0.00 0.00 0.03 16 6 -0.05 0.00 -0.04 -0.12 0.02 -0.02 0.03 -0.01 0.04 17 1 0.00 -0.01 -0.08 0.18 -0.15 -0.15 -0.04 0.03 0.03 18 1 0.07 -0.10 -0.03 0.14 -0.13 -0.07 -0.03 0.03 0.00 19 1 -0.02 0.01 -0.10 0.06 0.16 -0.21 -0.02 -0.04 0.04 20 1 0.01 0.08 0.01 0.05 -0.03 0.15 0.00 -0.03 0.00 21 1 0.06 -0.01 0.09 -0.00 0.01 0.02 -0.01 0.00 -0.02 22 1 0.03 0.09 0.22 -0.09 -0.15 -0.32 -0.02 -0.04 -0.10 23 1 -0.22 -0.03 0.15 0.40 -0.14 -0.09 0.12 0.00 -0.07 24 1 0.08 0.03 -0.04 -0.06 -0.01 0.05 -0.04 -0.02 0.03 25 1 0.22 0.14 -0.01 -0.23 -0.12 0.06 -0.07 -0.04 0.02 26 1 -0.07 0.19 0.12 0.05 -0.17 -0.05 0.00 -0.04 -0.02 27 1 -0.01 -0.05 -0.11 -0.01 0.08 -0.06 0.01 0.01 -0.03 28 1 -0.04 -0.06 0.04 -0.05 0.09 0.05 -0.00 0.00 0.01 29 1 -0.07 0.28 0.08 0.09 -0.03 -0.05 -0.01 0.08 -0.00 30 1 0.33 0.13 -0.07 0.01 -0.02 0.13 0.09 0.06 0.02 31 1 -0.30 0.02 -0.19 -0.13 0.05 -0.02 0.00 -0.04 -0.09 32 1 0.07 0.23 -0.15 -0.03 0.13 0.01 0.04 0.01 -0.06 33 1 -0.07 -0.09 -0.02 -0.11 -0.09 -0.05 0.04 0.00 -0.05 34 1 -0.02 -0.10 0.04 0.01 -0.10 -0.06 -0.01 0.05 0.06 35 1 -0.00 -0.03 0.05 0.08 0.10 -0.00 -0.03 0.00 -0.01 36 1 0.05 0.17 -0.14 -0.03 0.12 -0.13 0.00 -0.02 0.07 37 1 -0.22 -0.06 -0.17 -0.26 0.03 -0.05 0.07 -0.02 0.04 38 16 0.00 -0.00 0.00 0.00 0.00 0.00 -0.23 0.21 -0.30 39 28 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.02 0.02 -0.02 34 35 36 A A A Frequencies -- 524.9593 529.2200 561.9349 Red. masses -- 3.8061 5.0621 15.7830 Frc consts -- 0.6180 0.8353 2.9364 IR Inten -- 17.7054 1.5517 31.2711 Atom AN X Y Z X Y Z X Y Z 1 16 0.10 -0.02 -0.05 0.16 -0.04 -0.08 0.02 -0.01 -0.01 2 16 -0.03 -0.05 0.13 -0.07 -0.04 0.17 -0.02 0.00 0.01 3 16 0.01 0.00 0.00 0.01 0.00 0.01 -0.31 0.17 -0.30 4 16 -0.00 0.00 0.00 0.00 0.01 0.00 0.36 -0.16 0.29 5 7 -0.04 -0.04 0.05 0.05 0.05 -0.04 0.02 -0.04 0.05 6 7 -0.00 -0.01 -0.07 -0.00 0.00 0.06 0.01 -0.03 0.04 7 7 0.00 0.09 -0.00 0.01 -0.08 0.00 -0.00 0.01 0.01 8 6 0.07 -0.04 -0.04 -0.07 0.03 0.04 0.07 -0.06 0.05 9 6 0.01 -0.02 0.05 -0.01 0.02 -0.04 -0.05 0.11 0.01 10 6 -0.01 0.01 0.13 0.00 -0.01 -0.12 -0.10 0.06 -0.07 11 6 0.06 0.02 -0.05 -0.05 -0.02 0.05 -0.03 0.01 0.03 12 6 -0.01 -0.03 0.01 0.00 0.02 -0.02 0.02 -0.03 -0.04 13 6 -0.07 -0.12 -0.00 0.07 0.11 0.00 0.04 -0.03 -0.04 14 6 0.06 0.04 0.07 -0.09 -0.04 -0.06 0.01 0.01 0.01 15 6 0.01 0.04 -0.07 -0.00 -0.04 0.06 0.00 -0.01 0.01 16 6 -0.09 0.07 -0.09 0.10 -0.07 0.08 0.00 0.01 -0.02 17 1 0.16 -0.14 -0.10 -0.17 0.14 0.10 0.13 -0.12 0.01 18 1 0.09 -0.10 -0.03 -0.09 0.09 0.03 0.01 -0.04 0.07 19 1 0.07 0.12 -0.13 -0.07 -0.13 0.13 0.12 0.01 0.07 20 1 0.01 0.02 0.02 -0.02 -0.01 -0.03 -0.01 0.28 -0.09 21 1 0.01 -0.03 0.00 -0.01 0.04 0.02 0.07 -0.02 -0.08 22 1 0.09 0.08 0.28 -0.09 -0.07 -0.27 -0.20 0.10 -0.30 23 1 -0.26 -0.00 0.19 0.23 -0.00 -0.18 0.14 -0.03 -0.09 24 1 0.11 0.02 -0.09 -0.10 -0.01 0.09 -0.08 0.04 0.07 25 1 0.12 0.05 -0.04 -0.11 -0.04 0.03 -0.01 0.04 -0.03 26 1 0.02 0.06 0.03 -0.02 -0.05 -0.02 -0.05 0.04 0.03 27 1 0.00 -0.02 0.14 -0.01 0.01 -0.14 -0.03 -0.00 -0.13 28 1 0.03 0.04 -0.01 -0.05 -0.05 0.01 -0.03 -0.13 -0.03 29 1 0.07 -0.29 -0.02 -0.06 0.28 0.02 0.07 -0.08 -0.09 30 1 -0.31 -0.19 -0.00 0.31 0.18 -0.00 -0.04 -0.05 -0.04 31 1 0.15 0.07 0.14 -0.19 -0.04 -0.11 0.01 0.00 0.01 32 1 0.02 -0.09 0.06 -0.04 0.11 -0.05 0.02 -0.00 -0.00 33 1 0.08 0.06 0.10 -0.13 -0.10 -0.07 0.03 0.02 0.03 34 1 0.03 -0.10 -0.14 -0.03 0.09 0.13 0.01 -0.01 0.01 35 1 0.07 0.05 0.03 -0.07 -0.05 -0.05 -0.00 -0.02 0.02 36 1 -0.02 0.10 -0.18 0.03 -0.10 0.16 0.09 0.11 -0.13 37 1 -0.25 0.12 -0.09 0.23 -0.11 0.07 -0.17 0.01 -0.07 38 16 -0.06 0.07 -0.09 -0.08 0.08 -0.10 -0.02 -0.04 0.01 39 28 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.01 0.02 0.00 37 38 39 A A A Frequencies -- 567.7457 579.1043 605.5665 Red. masses -- 2.4707 2.2980 2.6942 Frc consts -- 0.4692 0.4541 0.5821 IR Inten -- 7.0166 7.0497 1.5298 Atom AN X Y Z X Y Z X Y Z 1 16 -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 0.03 -0.02 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 16 -0.04 0.02 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.01 5 7 0.03 -0.06 0.06 -0.03 -0.06 0.03 -0.04 -0.06 -0.05 6 7 0.02 -0.05 0.06 0.03 -0.02 -0.03 -0.02 0.04 0.01 7 7 -0.04 0.02 0.04 0.04 -0.05 -0.08 -0.03 -0.06 0.03 8 6 0.08 -0.09 0.08 0.05 -0.05 0.02 0.01 -0.00 -0.03 9 6 -0.04 0.14 -0.02 -0.02 0.04 -0.05 0.01 -0.14 -0.08 10 6 -0.13 0.08 -0.09 -0.01 0.05 -0.05 0.04 -0.04 0.04 11 6 -0.03 0.01 0.05 0.04 -0.03 -0.06 -0.02 0.02 0.03 12 6 0.03 -0.04 -0.08 -0.03 -0.08 0.13 0.00 0.09 -0.09 13 6 0.02 -0.04 -0.08 -0.09 0.02 0.10 0.01 -0.03 -0.08 14 6 0.03 0.01 0.02 -0.06 -0.08 -0.04 -0.03 -0.08 -0.01 15 6 -0.00 -0.01 0.06 0.03 0.10 -0.02 0.02 0.08 0.19 16 6 0.02 0.02 -0.02 0.03 0.09 0.02 0.07 0.14 0.04 17 1 0.13 -0.13 0.08 0.14 -0.12 0.02 0.07 -0.06 -0.03 18 1 0.04 -0.04 0.08 0.02 -0.01 0.03 -0.02 0.03 -0.03 19 1 0.12 -0.03 0.09 0.10 0.05 0.02 0.04 0.06 -0.02 20 1 0.03 0.41 -0.14 0.03 0.14 -0.05 0.04 -0.18 -0.01 21 1 0.15 -0.06 -0.15 0.03 -0.02 -0.16 -0.04 -0.10 -0.13 22 1 -0.24 0.12 -0.36 0.01 0.11 -0.05 0.11 -0.10 0.23 23 1 0.15 -0.00 -0.12 -0.03 0.04 -0.04 -0.15 0.11 0.02 24 1 -0.10 0.02 0.11 0.04 -0.05 -0.07 -0.02 0.02 0.03 25 1 0.03 0.05 -0.03 0.00 -0.06 -0.02 -0.03 0.02 0.02 26 1 -0.08 0.07 0.06 0.06 -0.06 -0.08 -0.01 0.02 0.02 27 1 -0.03 -0.01 -0.18 0.01 -0.08 0.34 0.00 0.08 -0.16 28 1 -0.02 -0.18 -0.09 0.08 0.04 0.06 -0.03 0.06 -0.07 29 1 0.06 -0.11 -0.15 -0.24 0.26 0.32 0.04 -0.08 -0.23 30 1 -0.09 -0.07 -0.09 0.24 0.14 0.00 -0.08 -0.09 0.04 31 1 0.05 -0.00 0.02 -0.05 -0.01 0.05 -0.01 -0.06 0.03 32 1 0.04 -0.04 -0.01 -0.11 -0.08 0.02 -0.04 -0.11 -0.00 33 1 0.08 0.06 0.07 -0.14 -0.18 -0.08 -0.02 -0.08 0.01 34 1 0.02 0.01 0.04 -0.06 0.21 0.12 -0.04 0.26 0.31 35 1 -0.01 -0.05 0.07 -0.05 0.19 -0.19 -0.10 0.06 0.03 36 1 0.14 0.18 -0.15 0.09 0.22 -0.04 0.17 0.47 -0.01 37 1 -0.22 0.01 -0.10 -0.12 0.13 0.01 -0.23 0.05 -0.15 38 16 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 39 28 0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 756.3084 758.4527 788.7402 Red. masses -- 2.2265 2.2046 3.3086 Frc consts -- 0.7503 0.7472 1.2127 IR Inten -- 21.3317 20.2477 105.6175 Atom AN X Y Z X Y Z X Y Z 1 16 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 7 0.03 0.02 0.01 0.07 0.04 0.00 -0.11 -0.10 -0.02 6 7 -0.07 0.02 -0.02 -0.01 -0.01 -0.00 -0.09 0.04 -0.06 7 7 0.04 -0.01 -0.01 -0.09 0.01 0.03 -0.13 0.04 0.05 8 6 0.04 -0.04 0.03 0.06 -0.07 0.04 -0.05 0.05 -0.04 9 6 0.04 0.05 -0.08 0.01 -0.04 -0.07 0.01 0.10 0.06 10 6 0.12 0.07 -0.06 -0.03 0.00 -0.06 0.14 0.05 0.10 11 6 -0.08 -0.01 0.11 -0.00 -0.00 0.01 -0.07 0.00 0.08 12 6 -0.02 -0.11 -0.05 0.04 0.00 0.07 0.05 -0.11 0.05 13 6 -0.02 -0.07 -0.08 0.13 0.00 0.06 0.14 -0.08 -0.02 14 6 0.03 0.05 0.03 -0.06 -0.09 -0.05 -0.04 -0.05 -0.03 15 6 -0.02 0.00 0.04 -0.04 0.10 -0.04 0.03 0.02 -0.09 16 6 -0.08 -0.01 0.03 -0.08 0.10 0.01 0.13 0.04 -0.06 17 1 0.02 -0.02 0.03 0.03 -0.05 -0.01 0.06 -0.04 0.04 18 1 0.05 -0.06 0.03 0.07 -0.13 0.06 -0.08 0.19 -0.08 19 1 0.02 -0.06 0.02 0.05 -0.07 0.03 -0.00 0.13 -0.02 20 1 -0.09 -0.34 0.02 -0.05 -0.17 -0.06 0.02 0.10 0.09 21 1 -0.27 0.36 -0.00 -0.06 0.05 0.06 -0.10 0.15 -0.20 22 1 0.21 -0.00 0.19 0.05 -0.02 0.11 0.01 -0.02 -0.12 23 1 -0.13 0.19 -0.05 -0.17 0.13 -0.07 0.32 -0.16 0.13 24 1 -0.08 -0.01 0.10 0.00 -0.01 -0.01 0.03 -0.00 -0.01 25 1 -0.12 -0.02 0.13 -0.00 -0.00 0.02 -0.07 -0.01 0.15 26 1 -0.07 -0.02 0.10 -0.00 -0.00 0.01 -0.05 -0.03 0.14 27 1 0.10 -0.20 0.20 -0.07 0.07 -0.23 -0.01 -0.08 -0.10 28 1 0.16 0.12 -0.16 -0.19 -0.15 0.29 -0.13 -0.08 0.27 29 1 -0.13 0.12 0.13 0.16 -0.08 -0.10 0.04 0.05 -0.04 30 1 0.20 0.04 -0.25 -0.03 -0.05 0.06 0.19 -0.01 -0.24 31 1 0.02 0.07 0.06 -0.06 -0.11 -0.07 0.01 -0.12 -0.08 32 1 0.03 0.04 0.03 -0.03 -0.11 -0.09 0.00 -0.15 -0.12 33 1 0.02 0.01 0.04 -0.01 -0.04 -0.01 0.08 0.07 0.05 34 1 0.00 -0.08 -0.00 0.16 -0.13 -0.33 0.02 0.14 -0.04 35 1 0.06 0.10 0.09 0.20 0.12 0.31 -0.10 -0.22 -0.10 36 1 -0.07 -0.03 0.01 -0.16 -0.18 0.05 0.08 0.03 0.03 37 1 -0.05 -0.04 0.01 0.15 0.18 0.17 0.13 0.15 0.06 38 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 39 28 -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 -- 876.0307 907.2582 911.2969 Red. masses -- 1.7261 2.1279 2.2131 Frc consts -- 0.7805 1.0320 1.0829 IR Inten -- 2.7087 7.4662 15.5530 Atom AN X Y Z X Y Z X Y Z 1 16 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 7 0.02 -0.02 -0.07 -0.05 -0.03 0.02 -0.04 0.03 0.12 6 7 0.01 0.05 0.02 -0.00 -0.09 -0.01 0.03 0.05 0.03 7 7 0.03 -0.06 0.07 0.04 -0.05 0.09 -0.03 -0.02 0.07 8 6 0.02 -0.03 0.00 -0.00 -0.03 0.01 -0.02 0.03 0.02 9 6 -0.04 -0.04 0.02 0.03 0.13 0.00 0.00 -0.09 0.03 10 6 -0.01 -0.00 0.09 0.04 -0.03 -0.03 -0.07 0.01 -0.13 11 6 0.01 0.01 -0.02 -0.00 -0.02 0.01 0.00 0.01 0.02 12 6 -0.04 0.01 -0.07 -0.01 0.04 -0.09 -0.03 0.04 -0.04 13 6 -0.02 -0.07 -0.04 -0.08 0.09 0.07 0.03 -0.10 -0.03 14 6 0.01 -0.00 0.02 -0.01 -0.05 0.00 -0.00 0.01 0.03 15 6 -0.04 0.05 0.02 0.01 -0.01 -0.03 0.03 -0.05 -0.12 16 6 -0.03 0.09 -0.05 0.05 0.10 -0.07 0.09 0.05 -0.02 17 1 0.00 -0.01 0.01 0.10 -0.11 0.06 0.02 -0.03 -0.09 18 1 -0.03 0.03 0.00 0.02 0.06 -0.03 0.11 -0.18 0.03 19 1 0.05 -0.06 0.06 0.03 0.09 -0.02 -0.10 0.17 -0.17 20 1 -0.01 0.17 -0.12 -0.02 -0.07 0.09 0.12 -0.05 0.19 21 1 0.10 -0.19 -0.04 -0.15 0.28 -0.06 0.12 -0.19 0.12 22 1 -0.15 0.01 -0.22 0.13 -0.04 0.16 0.07 0.06 0.14 23 1 0.31 -0.11 0.05 -0.17 -0.10 0.04 -0.29 0.26 -0.16 24 1 0.01 0.00 -0.01 -0.05 0.05 0.07 -0.07 -0.04 0.06 25 1 -0.01 -0.01 0.01 0.08 0.05 -0.14 -0.09 -0.03 0.05 26 1 0.03 -0.01 -0.04 -0.08 0.06 0.08 0.04 -0.01 -0.12 27 1 0.02 -0.01 0.18 0.09 -0.08 -0.12 -0.01 0.05 0.13 28 1 0.10 0.15 -0.17 0.12 0.00 -0.26 0.02 0.12 -0.06 29 1 -0.16 0.15 0.14 0.06 -0.11 -0.02 -0.13 0.14 0.10 30 1 0.28 0.04 -0.10 -0.24 -0.03 0.33 0.27 -0.00 -0.11 31 1 -0.05 -0.04 -0.05 -0.11 -0.14 -0.16 -0.00 -0.12 -0.12 32 1 0.03 0.09 0.03 0.03 0.18 0.05 0.06 0.04 -0.04 33 1 -0.01 0.00 -0.01 -0.05 0.01 -0.09 0.07 0.14 0.04 34 1 0.02 -0.21 -0.11 -0.07 -0.15 0.01 -0.05 -0.03 -0.02 35 1 0.10 0.08 0.22 -0.04 -0.10 -0.04 -0.11 -0.24 -0.19 36 1 -0.17 -0.25 0.09 -0.08 -0.13 0.09 0.07 0.02 0.00 37 1 0.33 0.16 0.14 0.25 0.23 0.14 0.05 0.20 0.14 38 16 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 39 28 -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 -- 990.1257 1001.0683 1006.4241 Red. masses -- 2.3171 2.1122 2.0922 Frc consts -- 1.3384 1.2471 1.2486 IR Inten -- 10.0667 9.5274 21.4779 Atom AN X Y Z X Y Z X Y Z 1 16 -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 7 -0.01 -0.03 -0.04 -0.03 -0.07 0.05 -0.05 -0.01 -0.02 6 7 0.04 -0.02 0.09 0.01 -0.01 0.00 0.01 0.03 0.02 7 7 -0.06 0.02 -0.01 0.02 0.05 -0.06 0.03 -0.06 -0.05 8 6 -0.00 -0.03 -0.02 -0.05 0.04 -0.02 -0.00 -0.05 0.01 9 6 0.05 0.15 -0.02 0.00 0.01 0.07 0.05 0.06 0.03 10 6 -0.06 -0.13 0.00 0.00 0.01 -0.07 -0.06 -0.06 -0.03 11 6 0.06 -0.01 -0.05 0.01 0.00 0.02 0.00 0.02 -0.02 12 6 -0.08 0.10 -0.03 -0.06 0.00 -0.01 0.07 0.01 0.13 13 6 0.10 -0.11 0.01 0.06 0.00 0.03 -0.07 0.00 -0.13 14 6 -0.02 0.02 0.00 0.00 -0.01 -0.06 0.04 0.06 0.02 15 6 0.02 0.03 -0.02 -0.12 0.05 0.13 -0.02 -0.04 0.06 16 6 -0.03 -0.03 0.03 0.11 -0.04 -0.10 0.03 0.06 -0.07 17 1 0.05 -0.04 0.13 0.05 -0.05 0.04 0.10 -0.12 0.09 18 1 -0.08 0.21 -0.07 -0.02 0.10 -0.06 0.02 0.08 -0.04 19 1 0.09 -0.06 0.11 -0.03 0.14 -0.06 0.04 0.06 -0.00 20 1 -0.10 -0.14 -0.01 0.08 0.05 0.16 0.01 -0.10 0.11 21 1 -0.15 0.34 0.07 0.07 -0.07 0.03 -0.04 0.14 0.09 22 1 -0.04 -0.26 0.15 0.11 0.13 0.09 -0.03 -0.17 0.13 23 1 -0.11 -0.23 0.05 -0.20 0.05 -0.04 -0.14 -0.05 -0.01 24 1 -0.07 0.03 0.08 -0.07 -0.02 0.07 0.06 -0.05 -0.08 25 1 0.06 0.02 -0.18 -0.04 -0.01 -0.01 -0.05 -0.03 0.11 26 1 0.02 0.05 -0.13 0.01 0.01 -0.07 0.07 -0.04 -0.07 27 1 0.00 0.05 0.19 0.05 -0.08 0.14 -0.16 0.22 -0.09 28 1 -0.00 0.28 -0.01 0.07 0.14 -0.08 -0.19 -0.22 0.33 29 1 -0.06 0.13 0.14 0.13 -0.06 0.16 -0.16 0.10 -0.29 30 1 0.31 -0.04 -0.00 -0.01 -0.02 0.01 0.06 0.07 -0.24 31 1 0.07 -0.01 0.02 0.03 0.20 0.19 0.05 0.17 0.14 32 1 -0.00 -0.15 -0.10 -0.09 -0.14 0.00 -0.01 0.03 0.08 33 1 0.08 0.09 0.10 -0.07 -0.20 -0.02 -0.03 -0.09 0.00 34 1 0.05 0.15 -0.03 0.13 -0.12 -0.20 -0.05 -0.13 0.08 35 1 0.01 0.03 -0.02 0.11 0.04 0.45 -0.06 -0.10 0.03 36 1 0.01 0.11 0.01 0.12 -0.26 -0.17 -0.13 -0.08 0.14 37 1 -0.14 -0.07 -0.04 0.14 -0.10 -0.15 0.27 0.06 0.01 38 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 39 28 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 -- 1029.7471 1034.5319 1046.2183 Red. masses -- 2.4657 2.1408 2.5720 Frc consts -- 1.5404 1.3499 1.6587 IR Inten -- 67.7083 36.1185 54.7671 Atom AN X Y Z X Y Z X Y Z 1 16 -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 7 -0.08 0.13 -0.08 0.00 -0.05 -0.11 -0.01 0.05 -0.02 6 7 0.01 0.01 -0.01 0.03 0.02 -0.06 0.02 -0.07 -0.07 7 7 0.00 0.11 -0.03 -0.01 -0.00 0.04 -0.06 -0.12 -0.09 8 6 0.09 -0.12 0.08 0.01 -0.04 -0.07 0.04 -0.03 0.01 9 6 -0.08 0.01 0.04 0.05 0.00 0.18 -0.12 0.01 0.00 10 6 0.06 -0.04 -0.01 -0.02 0.02 -0.10 0.11 -0.04 -0.02 11 6 -0.00 0.01 0.02 -0.04 0.02 0.08 -0.05 -0.05 0.07 12 6 -0.05 -0.01 -0.02 0.05 0.01 -0.03 0.02 0.11 0.01 13 6 0.06 0.01 0.02 -0.04 -0.01 0.03 -0.00 -0.07 0.05 14 6 -0.04 -0.03 -0.08 -0.01 -0.02 0.01 0.05 0.13 0.06 15 6 0.05 -0.11 0.06 0.06 0.06 -0.02 -0.07 -0.00 -0.05 16 6 -0.03 0.04 -0.06 -0.07 -0.03 0.01 0.05 0.02 0.04 17 1 0.00 -0.05 0.01 -0.01 0.04 0.16 -0.07 0.07 -0.02 18 1 0.06 -0.14 0.09 -0.22 0.35 -0.11 -0.04 -0.04 0.05 19 1 0.06 -0.13 0.05 0.17 -0.23 0.24 0.04 -0.14 0.08 20 1 0.08 0.23 0.10 0.09 0.05 0.18 0.06 0.32 0.03 21 1 0.10 -0.17 -0.07 0.24 -0.16 0.30 0.05 -0.18 -0.25 22 1 0.14 0.07 0.08 0.13 0.24 0.06 0.23 0.16 0.08 23 1 -0.07 -0.02 0.02 -0.23 0.05 -0.05 -0.12 -0.12 0.06 24 1 -0.04 -0.04 0.03 -0.05 -0.05 0.05 -0.02 0.09 0.09 25 1 -0.07 -0.02 0.05 -0.11 -0.03 0.14 0.10 0.06 -0.13 26 1 0.04 -0.02 -0.08 0.01 -0.02 -0.03 -0.14 0.04 0.22 27 1 0.06 -0.10 0.11 -0.03 0.08 -0.09 -0.03 0.14 -0.13 28 1 0.05 0.16 -0.05 0.01 -0.13 -0.05 -0.10 -0.02 0.10 29 1 0.13 -0.07 0.11 -0.06 0.03 0.04 -0.19 0.16 -0.09 30 1 -0.07 -0.01 -0.04 0.01 -0.00 0.04 0.22 -0.05 0.24 31 1 0.10 0.09 0.12 -0.03 -0.11 -0.09 0.06 0.17 0.11 32 1 -0.08 -0.28 -0.13 0.03 0.04 -0.01 0.01 0.04 0.07 33 1 0.04 -0.06 0.07 0.02 0.07 -0.00 -0.00 0.01 0.04 34 1 -0.11 0.03 0.26 -0.00 0.12 0.07 0.09 0.00 -0.22 35 1 -0.19 -0.21 -0.21 0.07 0.20 -0.09 0.03 -0.05 0.12 36 1 -0.25 0.06 0.27 -0.05 0.01 -0.01 0.11 0.10 -0.03 37 1 0.23 -0.05 -0.07 -0.06 -0.09 -0.05 -0.05 0.01 -0.01 38 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 39 28 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 -- 1060.7918 1085.3524 1095.2343 Red. masses -- 1.7529 2.1386 1.8802 Frc consts -- 1.1622 1.4843 1.3288 IR Inten -- 9.9989 19.4555 30.0231 Atom AN X Y Z X Y Z X Y Z 1 16 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 7 -0.00 -0.02 0.01 0.05 -0.06 -0.03 0.01 -0.00 0.02 6 7 -0.01 -0.03 -0.03 -0.04 -0.01 0.03 0.04 0.08 -0.03 7 7 -0.02 0.03 -0.03 -0.03 -0.03 -0.07 -0.03 -0.01 -0.04 8 6 -0.03 0.02 0.02 -0.01 0.00 -0.07 -0.01 0.01 0.01 9 6 0.09 -0.04 0.00 0.06 -0.02 0.04 -0.01 0.02 -0.04 10 6 -0.04 0.08 0.01 -0.01 0.08 -0.01 -0.06 -0.09 0.02 11 6 -0.03 -0.06 0.01 0.03 -0.01 -0.04 -0.03 0.11 0.04 12 6 0.07 0.06 -0.05 -0.05 -0.05 0.00 0.08 -0.06 -0.08 13 6 -0.02 -0.07 0.09 0.06 0.03 0.02 -0.01 -0.02 0.12 14 6 -0.02 0.04 -0.05 0.03 0.06 -0.01 0.01 0.04 -0.02 15 6 0.05 -0.01 0.05 -0.06 -0.13 -0.01 -0.02 -0.02 -0.01 16 6 -0.04 0.00 -0.06 -0.02 0.13 0.11 0.01 0.02 0.02 17 1 0.05 -0.07 -0.04 0.00 0.03 0.10 0.02 -0.02 -0.01 18 1 0.09 -0.07 -0.00 -0.15 0.26 -0.10 0.03 -0.02 -0.00 19 1 -0.07 0.14 -0.12 0.12 -0.11 0.16 -0.02 0.05 -0.03 20 1 -0.03 -0.21 -0.04 0.01 -0.09 0.02 -0.07 -0.02 -0.10 21 1 -0.02 0.08 0.15 0.08 -0.02 0.16 -0.06 0.07 -0.05 22 1 -0.13 0.03 -0.14 -0.04 0.05 -0.06 -0.05 -0.08 0.02 23 1 0.17 0.08 -0.04 0.06 0.18 -0.06 -0.03 -0.21 0.06 24 1 0.02 0.14 0.05 -0.04 0.01 0.03 0.07 -0.20 -0.17 25 1 0.18 0.07 -0.20 0.02 0.00 -0.09 -0.27 -0.10 0.48 26 1 -0.16 0.07 0.26 0.00 0.03 -0.04 0.20 -0.14 -0.22 27 1 -0.04 0.16 -0.15 0.08 -0.18 0.05 0.04 -0.02 -0.16 28 1 -0.02 -0.15 -0.05 0.04 0.10 -0.04 0.15 -0.24 -0.27 29 1 -0.16 0.13 0.13 0.11 -0.07 -0.06 -0.02 0.00 0.13 30 1 0.21 -0.00 0.14 -0.09 -0.04 0.11 0.04 -0.04 0.25 31 1 0.14 0.17 0.19 0.05 0.19 0.14 0.05 0.14 0.11 32 1 -0.09 -0.28 -0.09 -0.04 -0.05 0.03 -0.05 -0.09 0.01 33 1 0.04 -0.06 0.10 -0.03 -0.10 0.00 -0.02 -0.08 0.02 34 1 -0.07 0.02 0.19 -0.05 -0.16 -0.05 0.00 -0.02 -0.04 35 1 -0.06 0.01 -0.12 -0.18 -0.41 0.02 -0.03 -0.08 0.02 36 1 -0.15 -0.11 0.09 -0.01 0.19 0.10 0.02 0.03 0.00 37 1 0.18 -0.00 0.01 -0.10 0.32 0.28 -0.03 0.06 0.04 38 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 39 28 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 -- 1107.7368 1136.7821 1149.8317 Red. masses -- 2.3671 1.4360 1.4523 Frc consts -- 1.7113 1.0933 1.1313 IR Inten -- 42.0587 6.8773 14.0286 Atom AN X Y Z X Y Z X Y Z 1 16 -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 7 0.11 -0.08 0.06 -0.05 0.04 -0.01 0.07 0.01 -0.01 6 7 0.06 -0.02 -0.07 0.05 0.01 0.02 0.06 -0.03 -0.02 7 7 0.08 0.11 0.06 0.03 0.05 0.02 -0.01 -0.02 -0.03 8 6 -0.02 0.08 -0.06 0.03 -0.04 -0.02 -0.10 -0.04 0.03 9 6 -0.06 0.02 -0.04 0.01 0.00 -0.00 -0.01 -0.00 -0.01 10 6 0.02 -0.08 -0.02 -0.02 -0.00 0.01 0.02 -0.01 -0.00 11 6 -0.05 -0.01 0.08 -0.10 -0.02 -0.05 -0.07 0.01 0.01 12 6 0.01 0.08 0.03 0.01 0.02 -0.01 -0.06 0.01 0.02 13 6 -0.04 -0.01 -0.05 -0.00 -0.02 0.00 0.04 0.02 -0.02 14 6 -0.05 -0.06 -0.08 0.01 -0.04 -0.02 -0.01 0.01 0.04 15 6 0.00 -0.07 0.02 -0.05 -0.01 -0.02 0.00 -0.02 0.00 16 6 -0.04 0.04 0.05 0.04 -0.00 0.03 -0.02 0.02 0.01 17 1 -0.07 0.13 -0.03 -0.04 0.06 0.05 0.31 -0.37 0.16 18 1 -0.08 0.06 -0.02 -0.08 0.06 0.00 0.15 0.18 -0.16 19 1 0.00 -0.05 0.05 0.08 -0.15 0.11 -0.01 0.42 -0.14 20 1 -0.11 0.14 -0.21 0.09 -0.08 0.18 -0.09 0.05 -0.20 21 1 -0.02 -0.03 -0.12 -0.02 0.03 0.01 0.10 -0.07 0.18 22 1 0.12 0.15 0.03 -0.07 -0.17 0.04 0.07 0.18 -0.05 23 1 -0.16 -0.28 0.09 0.07 0.16 -0.07 -0.00 -0.04 0.02 24 1 -0.02 0.01 0.06 0.36 0.10 -0.35 0.18 0.00 -0.18 25 1 -0.01 0.01 0.02 0.18 0.04 0.17 0.03 0.00 0.17 26 1 -0.05 -0.01 0.07 -0.10 -0.08 0.47 -0.02 -0.08 0.21 27 1 -0.12 0.23 0.09 -0.08 0.15 0.12 -0.00 -0.02 0.14 28 1 -0.07 -0.00 0.10 0.06 -0.12 -0.13 0.02 0.08 -0.02 29 1 -0.04 0.03 0.10 0.03 -0.02 0.19 0.08 -0.04 -0.02 30 1 0.01 0.05 -0.24 0.01 0.01 -0.09 -0.05 -0.02 0.02 31 1 0.06 0.03 0.07 -0.06 -0.01 -0.02 -0.00 -0.11 -0.09 32 1 -0.06 -0.20 -0.11 -0.00 0.07 0.04 0.06 0.04 -0.04 33 1 0.03 -0.06 0.05 -0.05 -0.08 -0.08 0.05 0.15 0.03 34 1 -0.17 -0.33 0.14 0.03 -0.05 -0.12 0.04 0.10 -0.00 35 1 -0.05 -0.08 -0.05 -0.02 -0.12 0.11 -0.00 0.02 -0.03 36 1 0.05 -0.11 -0.13 0.10 0.08 -0.03 -0.07 0.06 0.09 37 1 -0.12 0.26 0.27 -0.11 0.01 0.00 0.08 -0.08 -0.07 38 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 39 28 -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 -- 1155.1738 1169.8870 1182.2779 Red. masses -- 1.4117 1.7794 1.8032 Frc consts -- 1.1099 1.4348 1.4850 IR Inten -- 13.5919 19.6453 31.2833 Atom AN X Y Z X Y Z X Y Z 1 16 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 7 -0.01 0.02 -0.03 0.01 0.10 0.02 -0.06 -0.02 -0.05 6 7 0.02 0.02 -0.06 -0.07 0.05 -0.01 0.04 0.01 -0.07 7 7 -0.04 0.05 0.01 0.07 0.04 0.01 0.07 -0.00 -0.09 8 6 -0.01 -0.02 0.03 -0.06 -0.09 -0.02 0.04 0.02 0.03 9 6 0.03 -0.01 -0.01 -0.05 -0.02 -0.03 0.07 -0.02 0.01 10 6 -0.03 -0.01 0.02 0.02 -0.01 0.04 -0.06 0.02 0.01 11 6 0.02 -0.03 0.07 0.06 -0.02 0.01 0.00 -0.02 0.06 12 6 0.02 0.01 -0.01 0.08 -0.01 -0.02 0.00 0.00 0.02 13 6 0.00 -0.02 0.01 -0.06 -0.02 0.03 0.01 0.03 -0.00 14 6 0.10 -0.06 -0.01 -0.05 -0.01 -0.01 -0.08 -0.00 0.07 15 6 -0.02 -0.01 -0.02 -0.05 -0.02 -0.03 -0.08 -0.04 0.02 16 6 -0.00 -0.00 0.02 0.05 -0.01 0.05 0.04 0.04 0.03 17 1 0.07 -0.10 0.01 0.24 -0.27 0.28 -0.09 0.09 -0.13 18 1 0.07 -0.02 -0.01 -0.02 0.35 -0.19 0.03 -0.18 0.10 19 1 -0.03 0.11 -0.07 0.15 0.19 0.07 -0.07 -0.09 -0.04 20 1 -0.05 -0.07 -0.09 0.08 0.04 0.12 -0.01 -0.16 -0.00 21 1 0.01 0.03 0.09 0.02 -0.07 -0.01 -0.06 0.10 0.00 22 1 -0.04 0.06 -0.06 -0.05 -0.20 0.03 -0.08 0.08 -0.09 23 1 0.03 -0.14 0.05 0.08 0.17 -0.05 0.02 -0.21 0.07 24 1 -0.19 0.03 0.23 -0.18 0.03 0.20 -0.12 0.01 0.15 25 1 -0.02 0.01 -0.16 -0.00 0.01 -0.21 -0.04 0.00 -0.07 26 1 -0.05 0.08 -0.10 -0.02 0.10 -0.16 -0.03 0.05 -0.06 27 1 -0.09 0.16 0.10 -0.03 0.08 -0.14 -0.12 0.16 0.17 28 1 -0.03 0.00 0.03 -0.01 -0.14 0.01 0.05 -0.12 -0.09 29 1 0.04 -0.03 0.18 -0.07 0.02 0.11 0.11 -0.07 0.15 30 1 -0.06 0.02 -0.19 0.03 0.03 -0.04 -0.07 0.00 -0.02 31 1 -0.22 0.10 0.02 0.06 -0.08 -0.03 0.07 -0.31 -0.22 32 1 -0.02 0.34 0.29 0.01 -0.12 -0.12 0.15 -0.04 -0.24 33 1 -0.23 -0.30 -0.29 0.08 0.10 0.08 0.19 0.42 0.15 34 1 0.07 0.16 -0.08 -0.04 -0.21 -0.08 0.07 -0.01 -0.15 35 1 -0.08 -0.21 0.05 0.06 0.08 0.04 -0.00 -0.05 0.13 36 1 -0.03 0.13 0.09 0.15 0.04 -0.10 0.00 0.14 0.11 37 1 -0.04 -0.04 -0.03 -0.09 -0.03 -0.04 0.03 -0.05 -0.07 38 16 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 39 28 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 -- 1232.2325 1242.5152 1264.1419 Red. masses -- 2.2908 2.5540 1.9263 Frc consts -- 2.0494 2.3232 1.8137 IR Inten -- 6.0614 4.3118 6.7837 Atom AN X Y Z X Y Z X Y Z 1 16 -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 7 -0.08 0.06 -0.07 -0.06 0.09 0.15 0.04 -0.05 -0.05 6 7 0.03 -0.06 -0.03 0.09 0.02 -0.10 0.02 0.14 -0.03 7 7 0.06 -0.05 0.15 -0.06 -0.08 -0.02 -0.02 -0.09 0.06 8 6 0.01 -0.04 0.05 0.03 -0.06 -0.10 -0.01 0.03 0.03 9 6 0.07 -0.02 -0.01 0.02 -0.05 -0.10 -0.05 0.04 0.04 10 6 -0.02 0.04 0.03 -0.06 -0.01 0.07 -0.01 -0.05 -0.03 11 6 -0.01 0.03 0.03 -0.02 -0.02 0.07 -0.00 -0.08 0.01 12 6 -0.06 0.01 0.03 -0.05 -0.03 0.01 -0.01 -0.08 0.01 13 6 -0.02 0.03 -0.06 0.05 0.07 -0.01 0.04 0.07 -0.00 14 6 -0.02 0.04 -0.10 0.01 0.04 0.01 -0.01 0.05 -0.04 15 6 -0.03 0.07 -0.09 0.08 0.01 0.04 0.02 0.02 -0.03 16 6 0.05 -0.06 0.06 0.01 -0.01 -0.08 -0.02 -0.00 0.01 17 1 0.05 -0.09 -0.02 -0.04 0.10 0.27 0.01 -0.03 -0.11 18 1 0.08 -0.06 0.02 -0.25 0.27 -0.08 0.09 -0.09 0.03 19 1 -0.03 0.06 -0.06 0.24 -0.20 0.27 -0.09 0.08 -0.10 20 1 -0.03 -0.14 -0.09 0.05 -0.17 0.06 0.00 0.12 0.05 21 1 0.03 0.05 0.20 -0.05 0.05 0.06 0.04 -0.06 -0.03 22 1 -0.02 0.26 -0.16 -0.13 0.08 -0.17 -0.03 -0.37 0.20 23 1 0.03 -0.17 0.09 0.09 -0.05 0.04 -0.03 0.14 -0.08 24 1 -0.02 -0.08 -0.00 -0.07 0.04 0.12 -0.02 0.20 0.13 25 1 -0.08 -0.02 0.08 -0.01 0.01 -0.04 0.14 0.03 -0.19 26 1 0.06 -0.04 -0.06 -0.06 0.03 0.02 -0.18 0.12 0.13 27 1 0.02 -0.08 0.03 -0.08 0.05 0.26 -0.17 0.17 0.32 28 1 -0.01 0.08 0.01 0.01 0.13 0.01 0.15 -0.17 -0.24 29 1 -0.06 0.04 -0.24 0.15 -0.09 -0.07 0.17 -0.11 -0.05 30 1 0.02 -0.02 0.17 -0.11 0.01 0.01 -0.13 0.02 -0.04 31 1 0.18 0.23 0.23 0.03 0.04 0.03 0.11 0.13 0.12 32 1 -0.18 -0.34 -0.06 -0.01 -0.02 0.01 -0.09 -0.17 -0.02 33 1 0.04 -0.22 0.17 0.02 0.01 0.04 0.04 -0.09 0.12 34 1 -0.02 -0.13 -0.15 -0.01 0.06 0.15 -0.00 0.02 -0.01 35 1 0.04 -0.08 0.12 0.01 0.09 -0.12 0.05 0.09 -0.03 36 1 0.15 0.18 -0.04 0.03 -0.28 -0.19 -0.03 0.06 0.04 37 1 -0.18 -0.00 0.04 0.05 0.13 0.10 -0.03 -0.01 -0.01 38 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 39 28 -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 -- 1283.0023 1285.4119 1313.0545 Red. masses -- 1.2949 1.3765 1.3490 Frc consts -- 1.2559 1.3401 1.3703 IR Inten -- 3.6711 9.9635 7.0604 Atom AN X Y Z X Y Z X Y Z 1 16 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 7 0.01 0.00 -0.05 -0.06 -0.03 -0.01 -0.05 -0.01 -0.02 6 7 0.05 0.00 0.00 0.05 0.06 -0.01 -0.05 -0.03 -0.01 7 7 -0.05 0.01 -0.01 0.01 -0.01 -0.02 -0.06 0.04 -0.02 8 6 -0.01 -0.00 0.02 0.02 0.01 0.02 0.01 0.00 0.01 9 6 0.03 -0.02 0.03 -0.00 0.05 -0.03 -0.00 0.03 -0.03 10 6 -0.05 0.03 -0.01 0.01 -0.06 0.01 0.04 0.00 0.01 11 6 -0.02 -0.00 0.01 -0.02 -0.02 0.01 0.02 0.01 -0.00 12 6 -0.01 -0.01 -0.03 0.02 -0.04 -0.06 -0.02 0.04 0.05 13 6 0.01 0.01 0.03 -0.04 0.00 0.05 0.05 -0.01 -0.02 14 6 0.02 0.01 -0.00 -0.01 0.00 0.01 0.02 -0.01 0.01 15 6 -0.00 -0.05 -0.02 -0.02 -0.00 0.01 0.00 -0.04 0.02 16 6 0.03 0.03 0.05 0.03 -0.00 0.00 0.05 0.00 0.01 17 1 0.03 -0.05 -0.04 -0.03 0.04 -0.04 -0.01 0.01 -0.01 18 1 0.07 -0.02 -0.02 -0.01 -0.08 0.06 -0.01 -0.06 0.04 19 1 -0.02 0.05 -0.02 -0.05 -0.05 -0.03 -0.03 -0.03 -0.02 20 1 0.14 -0.10 0.27 -0.16 0.03 -0.25 -0.09 0.03 -0.18 21 1 -0.15 0.07 -0.35 0.21 -0.06 0.49 0.17 -0.05 0.40 22 1 -0.06 0.04 -0.04 0.05 -0.00 0.04 0.03 -0.03 0.01 23 1 -0.03 -0.16 0.06 0.07 0.21 -0.09 0.03 0.07 -0.01 24 1 0.01 0.02 0.00 0.02 0.09 0.03 -0.01 -0.07 -0.03 25 1 0.01 0.00 0.04 0.07 0.03 -0.02 -0.05 -0.01 -0.02 26 1 -0.01 -0.01 0.05 -0.06 0.01 0.08 0.04 -0.01 -0.07 27 1 0.05 -0.07 -0.02 0.13 -0.19 -0.21 -0.08 0.13 0.17 28 1 -0.08 0.21 0.17 -0.17 0.38 0.36 0.15 -0.32 -0.32 29 1 0.01 -0.00 -0.03 -0.04 -0.01 0.00 0.01 0.03 -0.07 30 1 -0.09 0.02 -0.14 -0.10 0.04 -0.15 0.08 -0.03 0.10 31 1 -0.05 0.05 0.01 0.00 -0.03 -0.02 -0.10 0.02 -0.01 32 1 -0.02 0.02 0.06 0.01 -0.01 -0.02 0.01 0.08 0.06 33 1 -0.02 -0.03 -0.03 0.01 0.03 0.00 -0.03 0.02 -0.08 34 1 -0.18 -0.39 0.08 -0.04 -0.15 -0.00 -0.15 -0.32 0.10 35 1 0.19 0.50 -0.17 0.03 0.09 0.00 0.15 0.42 -0.12 36 1 0.10 0.02 -0.05 0.04 0.03 0.00 0.10 -0.01 -0.06 37 1 0.06 -0.09 -0.08 -0.06 0.06 0.05 -0.04 0.10 0.09 38 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 39 28 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 -- 1320.5737 1333.0672 1337.2676 Red. masses -- 1.3587 1.4250 1.4718 Frc consts -- 1.3960 1.4920 1.5507 IR Inten -- 2.7825 20.6810 16.2057 Atom AN X Y Z X Y Z X Y Z 1 16 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 7 -0.02 0.05 -0.08 0.03 -0.00 -0.06 0.01 -0.02 -0.01 6 7 -0.03 0.02 0.05 0.06 -0.04 -0.08 -0.03 -0.12 -0.03 7 7 -0.02 -0.04 -0.04 0.00 0.05 -0.03 -0.02 -0.08 0.02 8 6 -0.01 -0.02 0.04 -0.01 0.00 0.04 0.00 0.01 0.01 9 6 0.01 -0.01 0.01 -0.01 0.03 0.03 -0.00 0.02 0.01 10 6 0.01 0.01 -0.02 -0.03 -0.01 0.04 0.01 -0.02 0.04 11 6 0.00 -0.01 -0.03 -0.00 0.02 0.05 0.01 0.06 0.02 12 6 0.02 0.00 -0.01 -0.03 -0.01 -0.00 0.02 0.06 -0.03 13 6 0.00 0.01 0.01 -0.00 -0.00 -0.03 0.00 0.02 0.01 14 6 -0.01 0.01 0.02 0.00 -0.03 0.02 -0.01 0.04 -0.01 15 6 0.04 0.02 0.04 0.01 0.02 0.03 0.00 -0.01 -0.02 16 6 -0.00 -0.05 -0.01 -0.02 -0.04 -0.00 -0.00 0.02 0.00 17 1 0.03 -0.07 -0.07 0.01 -0.05 -0.11 -0.01 0.01 -0.03 18 1 0.10 -0.02 -0.01 0.11 -0.02 -0.01 0.01 -0.01 0.01 19 1 -0.03 0.11 -0.07 -0.06 0.08 -0.07 -0.02 -0.00 -0.02 20 1 0.02 -0.03 0.05 0.11 0.01 0.23 0.02 0.04 0.03 21 1 -0.00 0.00 -0.02 -0.05 0.04 -0.11 -0.03 0.05 -0.02 22 1 0.05 0.15 -0.03 -0.12 -0.27 0.03 -0.02 -0.04 -0.02 23 1 -0.10 -0.23 0.09 0.13 0.43 -0.15 0.16 0.46 -0.17 24 1 0.03 0.04 -0.02 -0.06 -0.08 0.04 -0.03 -0.21 -0.07 25 1 0.04 0.00 -0.01 -0.08 -0.01 0.03 -0.13 -0.01 0.05 26 1 -0.02 0.01 0.03 0.04 -0.02 -0.04 0.15 -0.10 -0.11 27 1 -0.00 0.03 -0.06 -0.01 -0.01 0.10 -0.10 0.22 0.08 28 1 0.01 -0.04 -0.01 -0.07 0.13 0.13 -0.06 0.06 0.07 29 1 0.11 -0.09 0.24 -0.08 0.07 -0.20 0.16 -0.11 0.44 30 1 -0.07 0.05 -0.23 0.17 -0.06 0.41 -0.21 0.07 -0.41 31 1 0.02 -0.03 -0.01 -0.05 -0.04 -0.03 0.07 0.05 0.04 32 1 0.03 0.01 -0.03 0.05 0.09 0.00 -0.04 -0.08 -0.01 33 1 0.01 0.05 0.01 -0.01 0.06 -0.06 0.03 -0.04 0.09 34 1 -0.01 0.05 0.11 -0.04 -0.03 0.08 0.03 0.07 -0.02 35 1 -0.04 -0.10 0.04 -0.05 -0.13 0.06 0.03 0.07 -0.03 36 1 0.18 -0.29 -0.35 0.07 -0.12 -0.15 -0.02 0.01 0.03 37 1 -0.28 0.41 0.40 -0.15 0.20 0.21 0.00 -0.03 -0.04 38 16 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 39 28 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 -- 1362.6765 1379.8641 1384.3624 Red. masses -- 1.3453 1.3133 1.2957 Frc consts -- 1.4718 1.4732 1.4630 IR Inten -- 3.1914 17.5541 17.1300 Atom AN X Y Z X Y Z X Y Z 1 16 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 7 -0.03 0.01 -0.00 0.00 0.02 0.01 0.01 -0.01 0.01 6 7 -0.03 0.03 0.03 -0.01 0.03 0.01 -0.02 0.00 0.03 7 7 -0.03 0.00 -0.01 0.02 0.02 0.01 -0.02 0.00 0.02 8 6 0.00 -0.01 0.00 0.01 -0.03 0.00 0.00 0.00 -0.01 9 6 0.04 -0.01 0.04 0.05 -0.02 0.06 -0.02 0.00 -0.03 10 6 0.00 -0.08 0.00 -0.01 -0.08 0.01 0.01 0.02 -0.01 11 6 0.00 -0.02 -0.01 -0.01 -0.02 0.01 0.01 0.00 -0.03 12 6 0.03 -0.03 -0.01 -0.00 -0.01 0.00 0.05 -0.04 -0.04 13 6 0.00 0.02 -0.06 0.00 -0.01 0.02 -0.02 0.02 -0.10 14 6 0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.02 15 6 0.04 0.05 -0.01 -0.04 -0.06 0.01 -0.02 -0.04 -0.00 16 6 -0.01 0.04 0.06 0.02 -0.04 -0.05 0.01 -0.02 -0.03 17 1 0.01 -0.01 0.01 -0.12 0.10 -0.03 -0.02 0.03 0.01 18 1 -0.02 -0.00 0.01 -0.06 0.16 -0.03 -0.01 0.01 -0.00 19 1 -0.01 -0.02 -0.00 0.00 0.11 -0.08 0.01 0.01 -0.00 20 1 -0.15 0.04 -0.28 -0.11 0.08 -0.25 0.05 -0.03 0.11 21 1 -0.11 0.09 -0.18 -0.20 0.15 -0.28 0.07 -0.06 0.10 22 1 0.09 0.33 -0.12 0.05 0.32 -0.14 0.04 0.02 0.07 23 1 -0.04 0.23 -0.10 -0.04 0.29 -0.12 0.04 -0.19 0.05 24 1 0.04 0.06 -0.02 0.08 0.05 -0.05 -0.07 0.01 0.05 25 1 0.04 0.01 -0.04 0.05 0.03 -0.08 -0.03 -0.04 0.08 26 1 -0.03 0.03 -0.01 -0.02 0.02 -0.07 -0.02 0.01 0.10 27 1 -0.08 0.11 0.12 -0.01 0.00 0.00 -0.07 0.12 0.15 28 1 -0.04 0.01 0.09 0.03 -0.02 -0.06 -0.16 0.09 0.29 29 1 0.07 -0.03 0.23 -0.07 0.05 -0.17 0.06 0.01 0.46 30 1 0.07 -0.07 0.33 -0.01 -0.01 -0.01 -0.01 -0.12 0.49 31 1 -0.03 -0.00 -0.02 0.01 0.04 0.05 0.02 0.09 0.11 32 1 -0.01 0.00 0.02 -0.00 0.05 0.02 -0.04 0.12 0.08 33 1 -0.00 0.00 -0.01 0.03 0.03 0.01 0.11 0.08 0.09 34 1 -0.13 -0.29 0.08 0.11 0.25 -0.07 0.03 0.14 -0.01 35 1 -0.09 -0.22 -0.00 0.13 0.30 0.00 0.11 0.21 0.02 36 1 0.12 -0.21 -0.20 -0.04 0.23 0.13 -0.08 0.17 0.16 37 1 0.08 -0.26 -0.23 -0.01 0.24 0.24 -0.03 0.13 0.11 38 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 39 28 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 -- 1398.0847 1413.0839 1416.4521 Red. masses -- 1.3764 1.3762 1.3450 Frc consts -- 1.5851 1.6190 1.5900 IR Inten -- 15.0638 18.9129 4.2659 Atom AN X Y Z X Y Z X Y Z 1 16 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 7 0.02 -0.03 -0.02 0.01 -0.01 0.00 -0.03 0.00 -0.02 6 7 -0.01 0.03 -0.00 -0.05 -0.01 0.04 0.00 -0.01 0.00 7 7 0.00 0.01 0.02 0.02 0.01 -0.01 0.02 0.01 0.02 8 6 -0.01 0.04 0.01 -0.01 0.02 -0.00 0.00 0.00 0.00 9 6 -0.03 0.06 -0.08 -0.01 0.02 -0.04 0.01 -0.00 0.01 10 6 -0.01 -0.08 0.06 0.02 -0.03 0.02 0.01 0.02 -0.01 11 6 -0.01 -0.02 0.01 0.02 0.02 -0.04 0.01 0.01 -0.02 12 6 -0.01 0.01 0.05 0.04 -0.03 -0.10 0.01 -0.01 -0.04 13 6 -0.00 -0.01 -0.03 0.00 0.01 0.08 -0.02 0.00 0.03 14 6 -0.00 -0.01 -0.01 -0.00 0.00 0.02 -0.02 -0.03 -0.03 15 6 -0.01 -0.04 -0.01 -0.00 0.03 0.01 -0.02 -0.10 -0.01 16 6 -0.02 0.03 0.02 -0.01 -0.03 -0.01 -0.01 0.09 0.05 17 1 0.10 -0.10 -0.05 0.05 -0.04 0.00 0.06 -0.06 0.01 18 1 0.11 -0.15 0.01 0.05 -0.07 0.00 -0.01 -0.04 0.03 19 1 -0.01 -0.11 0.09 0.02 -0.04 0.06 -0.03 -0.06 0.00 20 1 0.20 -0.22 0.50 0.08 -0.09 0.20 -0.09 0.02 -0.16 21 1 0.12 -0.05 0.11 0.06 -0.03 0.06 0.02 -0.02 0.03 22 1 0.01 0.42 -0.29 0.04 0.28 -0.18 -0.03 -0.13 0.02 23 1 -0.07 0.16 -0.02 -0.11 0.01 0.03 -0.06 -0.02 0.02 24 1 0.11 0.10 -0.04 -0.09 -0.04 0.03 -0.09 -0.05 0.04 25 1 0.06 0.03 -0.08 -0.12 -0.08 0.11 -0.06 -0.04 0.07 26 1 -0.04 0.05 -0.12 -0.03 0.04 0.17 -0.00 -0.00 0.12 27 1 0.05 -0.10 -0.22 -0.17 0.30 0.51 -0.03 0.07 0.17 28 1 0.10 -0.04 -0.13 -0.14 -0.01 0.13 -0.07 0.01 0.07 29 1 -0.01 0.02 0.08 -0.05 -0.01 -0.42 -0.02 -0.05 -0.23 30 1 0.01 -0.02 0.03 0.02 0.06 -0.09 0.12 0.05 -0.01 31 1 0.02 0.03 0.04 -0.01 -0.05 -0.05 0.11 0.10 0.16 32 1 -0.02 0.04 0.03 0.04 -0.07 -0.07 0.00 0.19 0.05 33 1 0.03 0.00 0.03 -0.07 -0.02 -0.08 0.10 0.06 0.09 34 1 0.07 0.21 -0.02 -0.00 -0.11 -0.03 0.18 0.48 -0.07 35 1 0.04 0.06 -0.01 -0.06 -0.08 -0.00 0.08 0.13 -0.05 36 1 0.02 -0.09 -0.07 -0.03 0.16 0.07 0.15 -0.45 -0.32 37 1 0.07 -0.05 -0.05 0.05 0.02 0.06 0.00 -0.09 -0.13 38 16 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 39 28 -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 -- 1441.8804 1445.9170 1447.5265 Red. masses -- 1.1789 1.1742 1.1837 Frc consts -- 1.4441 1.4464 1.4613 IR Inten -- 4.3098 1.4618 4.3513 Atom AN X Y Z X Y Z X Y Z 1 16 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 7 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.00 0.00 6 7 0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 7 7 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 8 6 0.04 -0.06 0.04 -0.03 0.04 -0.03 -0.00 -0.00 0.00 9 6 -0.01 0.03 -0.02 0.02 -0.02 0.03 0.00 0.00 0.00 10 6 0.01 -0.01 0.02 0.00 -0.01 -0.00 0.01 -0.01 0.01 11 6 0.03 0.00 -0.04 0.04 0.00 -0.05 0.03 0.00 -0.04 12 6 -0.01 -0.00 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.03 13 6 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 -0.00 -0.01 0.02 14 6 0.01 0.03 0.02 0.02 0.03 0.02 -0.03 -0.07 -0.04 15 6 -0.00 -0.02 -0.02 -0.01 -0.02 0.00 0.01 0.05 0.02 16 6 -0.00 0.02 0.01 -0.00 -0.01 -0.01 0.00 -0.02 -0.00 17 1 -0.28 0.20 -0.19 0.24 -0.16 0.16 -0.03 0.03 -0.01 18 1 -0.15 0.38 -0.04 0.11 -0.31 0.04 0.01 0.02 -0.01 19 1 -0.11 0.21 -0.31 0.08 -0.18 0.24 0.01 0.03 -0.00 20 1 -0.05 -0.18 0.07 -0.02 0.13 -0.13 -0.01 -0.02 0.00 21 1 0.13 -0.12 -0.03 -0.11 0.10 -0.03 -0.00 -0.00 -0.04 22 1 -0.03 0.03 -0.09 -0.03 -0.03 -0.03 -0.04 0.01 -0.10 23 1 -0.06 0.02 0.01 -0.05 0.08 -0.03 -0.09 0.06 -0.00 24 1 -0.19 -0.01 0.13 -0.24 -0.03 0.16 -0.16 -0.02 0.10 25 1 -0.17 -0.13 0.19 -0.17 -0.14 0.21 -0.14 -0.11 0.15 26 1 -0.09 0.10 0.28 -0.09 0.09 0.34 -0.08 0.08 0.24 27 1 -0.07 0.05 -0.15 -0.09 0.05 -0.23 -0.04 0.01 -0.19 28 1 0.10 0.09 -0.07 0.14 0.15 -0.09 0.12 0.08 -0.12 29 1 0.00 -0.00 0.03 -0.03 0.06 0.09 0.06 -0.08 -0.01 30 1 0.02 -0.00 0.01 -0.06 -0.04 0.03 0.07 0.04 -0.11 31 1 -0.05 -0.09 -0.15 -0.07 -0.09 -0.16 0.11 0.21 0.33 32 1 -0.02 -0.18 -0.03 -0.03 -0.20 -0.03 0.02 0.42 0.11 33 1 -0.10 -0.12 -0.06 -0.10 -0.12 -0.05 0.26 0.28 0.15 34 1 -0.06 0.08 0.08 -0.00 0.09 0.03 0.05 -0.26 -0.13 35 1 0.07 -0.00 0.08 0.06 0.07 0.04 -0.16 -0.07 -0.16 36 1 -0.01 -0.09 -0.01 0.04 0.08 -0.04 -0.03 0.10 0.08 37 1 -0.02 -0.06 -0.07 0.07 0.07 0.09 -0.01 -0.02 -0.00 38 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 28 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 -- 1468.4355 1471.2902 1473.3662 Red. masses -- 1.0890 1.0783 1.0689 Frc consts -- 1.3836 1.3752 1.3671 IR Inten -- 6.0306 4.2186 4.1895 Atom AN X Y Z X Y Z X Y Z 1 16 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 7 0.00 -0.00 0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.01 6 7 0.01 0.00 -0.00 -0.00 0.01 0.01 -0.02 -0.00 0.01 7 7 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 6 0.01 0.00 0.00 -0.00 -0.01 0.03 0.01 0.00 -0.01 9 6 0.00 -0.02 -0.01 0.00 -0.05 -0.03 -0.00 0.00 -0.00 10 6 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.03 0.02 -0.00 12 6 -0.00 0.01 -0.00 0.00 -0.02 0.00 0.01 -0.05 0.02 13 6 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.01 0.00 0.01 14 6 -0.02 -0.03 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.07 -0.00 -0.00 0.01 0.00 -0.00 -0.01 16 6 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 17 1 0.04 -0.04 -0.01 -0.08 -0.04 -0.41 0.04 0.03 0.22 18 1 -0.06 0.02 0.02 0.20 0.29 -0.18 -0.18 -0.11 0.12 19 1 -0.06 -0.06 -0.04 -0.01 -0.13 0.09 -0.05 0.07 -0.12 20 1 0.10 0.15 0.01 0.28 0.42 0.04 0.04 -0.01 0.06 21 1 -0.10 0.11 0.10 -0.27 0.28 0.31 -0.00 0.00 0.01 22 1 -0.05 -0.04 -0.10 -0.02 0.00 -0.07 0.05 0.08 0.05 23 1 -0.12 0.01 0.02 -0.09 -0.04 0.03 0.06 -0.04 -0.00 24 1 0.01 -0.01 -0.01 -0.04 -0.05 0.01 -0.15 -0.07 0.07 25 1 -0.04 -0.02 -0.00 0.08 0.04 -0.03 0.37 0.17 -0.04 26 1 -0.03 0.03 0.02 0.06 -0.09 0.03 0.27 -0.35 -0.01 27 1 0.05 -0.05 0.02 -0.08 0.07 -0.05 -0.31 0.28 -0.18 28 1 -0.03 -0.05 -0.00 0.05 0.09 -0.01 0.22 0.32 -0.10 29 1 0.03 -0.03 0.00 0.03 -0.05 -0.01 0.04 -0.08 -0.11 30 1 0.01 0.02 -0.06 0.07 0.02 0.03 0.12 0.03 0.02 31 1 0.09 0.12 0.20 -0.02 -0.04 -0.07 0.01 0.02 0.03 32 1 0.14 0.14 -0.12 -0.05 -0.03 0.05 0.03 0.03 -0.02 33 1 -0.01 0.14 -0.10 0.01 -0.05 0.05 -0.01 0.02 -0.03 34 1 -0.39 0.12 0.43 0.07 -0.02 -0.08 -0.05 0.01 0.05 35 1 0.30 -0.10 0.48 -0.06 0.01 -0.09 0.04 -0.01 0.06 36 1 0.02 0.12 -0.01 -0.01 -0.03 0.01 -0.05 -0.05 0.07 37 1 0.12 -0.03 -0.00 0.00 -0.03 -0.04 -0.10 0.01 -0.03 38 16 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 39 28 -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 -- 1474.9750 1477.9464 1483.2119 Red. masses -- 1.0577 1.0727 1.0554 Frc consts -- 1.3557 1.3805 1.3680 IR Inten -- 18.9283 9.0042 11.2154 Atom AN X Y Z X Y Z X Y Z 1 16 -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 7 -0.02 0.01 0.02 0.01 -0.00 -0.01 -0.00 0.00 0.00 6 7 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.03 8 6 -0.03 0.00 0.01 0.02 -0.00 -0.00 -0.01 0.00 -0.00 9 6 0.00 0.03 0.01 0.00 -0.01 -0.00 0.00 0.01 0.01 10 6 -0.01 -0.00 -0.00 0.01 -0.02 0.01 0.02 0.01 0.00 11 6 -0.01 0.01 -0.02 -0.01 -0.00 -0.04 -0.01 0.00 0.01 12 6 -0.00 0.00 0.00 -0.01 0.04 -0.01 0.00 -0.00 -0.01 13 6 0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.02 0.00 0.02 14 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.02 0.01 -0.03 15 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 16 6 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.01 17 1 -0.07 -0.04 -0.36 0.04 -0.00 0.11 -0.02 0.02 -0.00 18 1 0.38 0.14 -0.22 -0.18 -0.02 0.10 0.09 -0.04 -0.03 19 1 0.15 -0.12 0.30 -0.10 0.02 -0.15 0.07 0.01 0.09 20 1 -0.20 -0.24 -0.08 0.07 0.08 0.04 -0.08 -0.09 -0.04 21 1 0.17 -0.18 -0.16 -0.07 0.07 0.04 0.07 -0.07 -0.06 22 1 0.05 0.02 0.11 -0.07 -0.02 -0.13 -0.08 -0.08 -0.13 23 1 0.12 -0.00 -0.03 -0.13 0.08 0.00 -0.17 0.02 0.04 24 1 -0.18 0.02 0.13 -0.30 0.16 0.27 0.02 -0.06 -0.03 25 1 0.25 0.08 0.10 0.35 0.06 0.29 0.02 0.03 -0.07 26 1 0.17 -0.22 0.03 0.19 -0.25 0.06 0.03 -0.04 -0.01 27 1 -0.00 0.00 0.01 0.26 -0.24 0.16 0.00 0.00 0.02 28 1 0.01 -0.03 -0.03 -0.17 -0.31 0.05 -0.01 0.01 0.01 29 1 -0.06 0.09 -0.01 -0.01 0.04 0.07 0.09 -0.14 -0.06 30 1 -0.12 -0.03 -0.02 -0.06 -0.01 -0.02 0.17 0.06 -0.03 31 1 0.02 0.05 0.08 -0.03 -0.02 -0.05 -0.25 -0.09 -0.26 32 1 0.06 0.03 -0.06 -0.06 -0.02 0.06 -0.38 -0.04 0.45 33 1 -0.01 0.06 -0.06 0.03 -0.02 0.05 0.29 0.01 0.38 34 1 -0.07 0.03 0.07 0.05 -0.03 -0.05 -0.13 0.03 0.15 35 1 0.06 -0.02 0.09 -0.05 -0.00 -0.06 0.09 -0.05 0.17 36 1 0.04 0.06 -0.05 0.05 0.06 -0.07 -0.03 0.04 0.05 37 1 0.10 -0.01 0.02 0.10 -0.00 0.04 -0.01 0.02 0.01 38 16 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 39 28 -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 -- 1485.2441 1487.7695 1490.2380 Red. masses -- 1.0762 1.0772 1.0539 Frc consts -- 1.3988 1.4048 1.3790 IR Inten -- 9.1983 17.0006 20.9110 Atom AN X Y Z X Y Z X Y Z 1 16 -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 7 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 6 7 -0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 7 7 0.02 -0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.02 -0.02 8 6 0.02 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 9 6 -0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 10 6 -0.00 0.01 -0.00 -0.04 -0.02 -0.01 -0.02 -0.00 -0.01 11 6 -0.00 0.01 0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.01 12 6 0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 13 6 0.04 -0.01 0.00 0.01 -0.01 0.02 0.02 -0.01 0.01 14 6 0.01 -0.02 -0.01 0.02 -0.02 -0.01 -0.03 0.02 -0.02 15 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 16 6 -0.04 -0.01 0.01 0.02 0.02 0.00 -0.00 -0.00 -0.00 17 1 0.09 -0.09 -0.04 0.02 -0.01 0.00 0.05 -0.05 -0.02 18 1 -0.19 0.12 0.06 -0.02 0.01 0.01 -0.06 0.04 0.02 19 1 -0.18 -0.12 -0.17 -0.02 -0.01 -0.02 -0.07 -0.06 -0.05 20 1 0.01 -0.01 0.02 0.10 0.10 0.06 0.03 0.02 0.02 21 1 0.02 -0.02 0.02 -0.09 0.09 0.05 -0.02 0.02 0.01 22 1 0.01 -0.03 0.04 0.20 0.22 0.31 0.11 0.10 0.18 23 1 0.02 -0.05 0.01 0.41 -0.03 -0.09 0.23 -0.03 -0.05 24 1 0.02 -0.20 -0.09 -0.02 0.20 0.09 0.00 0.09 0.03 25 1 -0.05 0.04 -0.21 -0.03 -0.08 0.22 -0.02 -0.04 0.10 26 1 0.03 -0.04 0.08 -0.07 0.10 -0.04 -0.03 0.05 -0.03 27 1 -0.09 0.09 -0.03 0.01 -0.00 0.04 -0.03 0.03 0.01 28 1 0.06 0.08 -0.02 -0.00 -0.05 -0.04 0.03 0.01 -0.03 29 1 -0.21 0.31 0.00 -0.08 0.10 -0.09 -0.09 0.12 -0.06 30 1 -0.36 -0.12 0.01 -0.10 -0.02 -0.07 -0.12 -0.05 -0.01 31 1 -0.19 0.08 0.00 -0.32 0.15 0.01 0.45 -0.31 -0.13 32 1 -0.12 -0.05 0.13 -0.15 -0.14 0.13 -0.01 0.36 0.13 33 1 0.13 0.16 0.05 0.14 0.27 -0.00 0.04 -0.42 0.35 34 1 0.04 0.02 -0.03 -0.05 0.04 0.07 -0.08 -0.04 0.08 35 1 -0.05 -0.06 -0.02 0.04 -0.05 0.08 0.03 -0.02 0.07 36 1 0.20 0.18 -0.28 -0.10 -0.20 0.11 0.02 0.02 -0.02 37 1 0.36 -0.02 0.11 -0.23 -0.01 -0.09 0.03 0.00 0.01 38 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 39 28 -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 -- 1491.2384 1495.8920 1530.4695 Red. masses -- 1.0770 1.0625 1.0787 Frc consts -- 1.4111 1.4009 1.4887 IR Inten -- 19.5394 38.2701 6.6721 Atom AN X Y Z X Y Z X Y Z 1 16 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 7 -0.00 0.01 0.01 -0.01 -0.03 -0.02 -0.00 -0.01 0.00 6 7 -0.01 -0.05 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 7 7 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 8 6 0.00 0.00 0.01 -0.01 -0.04 -0.01 0.00 -0.01 0.00 9 6 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 10 6 0.03 0.03 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.01 11 6 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 12 6 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.01 13 6 -0.00 0.00 0.01 0.02 -0.01 0.00 -0.05 0.01 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 15 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 16 6 -0.01 -0.01 -0.00 -0.02 0.01 0.02 -0.04 -0.01 0.00 17 1 0.06 -0.07 -0.06 -0.35 0.36 0.22 -0.04 0.04 0.01 18 1 -0.05 0.07 0.00 0.23 -0.23 -0.03 -0.01 0.00 0.01 19 1 -0.08 -0.10 -0.03 0.35 0.48 0.12 0.01 0.04 -0.02 20 1 -0.05 -0.03 -0.05 0.09 0.12 0.04 0.03 0.01 0.04 21 1 0.04 -0.04 -0.01 -0.05 0.07 0.14 -0.01 0.01 0.03 22 1 -0.09 -0.16 -0.10 -0.01 -0.03 -0.01 0.16 0.13 0.28 23 1 -0.14 0.02 0.04 -0.02 -0.00 0.01 0.31 -0.04 -0.06 24 1 0.19 0.52 0.07 0.02 0.07 0.01 -0.02 -0.00 0.01 25 1 0.10 -0.07 0.41 0.02 -0.01 0.06 -0.03 -0.02 0.01 26 1 -0.08 0.15 -0.44 -0.01 0.02 -0.06 -0.02 0.02 0.03 27 1 -0.17 0.18 -0.06 -0.05 0.06 -0.00 0.05 -0.05 -0.03 28 1 0.08 0.19 -0.01 0.03 0.04 -0.01 -0.02 -0.03 0.00 29 1 0.01 -0.02 -0.00 -0.11 0.16 0.00 0.26 -0.38 -0.03 30 1 0.02 0.01 -0.00 -0.18 -0.06 -0.00 0.40 0.13 -0.02 31 1 -0.05 0.03 0.01 0.01 -0.00 0.01 -0.04 0.01 -0.02 32 1 -0.01 -0.03 -0.00 -0.01 0.03 0.02 -0.01 -0.05 -0.01 33 1 0.00 0.04 -0.02 0.03 0.00 0.03 -0.02 -0.00 -0.03 34 1 0.02 0.00 -0.02 -0.01 0.04 0.02 0.03 0.03 -0.03 35 1 -0.02 0.00 -0.02 0.00 -0.04 0.02 -0.02 0.02 -0.02 36 1 0.07 0.11 -0.09 0.11 0.03 -0.16 0.20 0.29 -0.26 37 1 0.15 0.00 0.05 0.17 -0.06 0.01 0.39 -0.01 0.12 38 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 39 28 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 91 92 93 A A A Frequencies -- 2916.7012 2925.3923 2971.6381 Red. masses -- 1.0685 1.0486 1.0638 Frc consts -- 5.3554 5.2871 5.5350 IR Inten -- 212.9745 236.4678 109.7340 Atom AN X Y Z X Y Z X Y Z 1 16 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 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 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 -0.02 0.02 -0.05 -0.00 0.00 -0.00 12 6 -0.04 0.03 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.03 0.06 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.10 -0.10 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.06 19 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.03 20 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.02 -0.03 21 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.14 -0.15 0.03 22 1 -0.00 0.01 0.00 -0.01 0.01 0.01 0.01 -0.00 -0.01 23 1 -0.00 -0.00 -0.02 0.00 0.00 -0.01 0.01 0.01 0.03 24 1 -0.02 0.01 -0.02 0.54 -0.28 0.68 0.00 -0.00 0.00 25 1 0.01 -0.02 -0.00 -0.11 0.24 0.04 0.00 -0.00 -0.00 26 1 0.02 0.02 0.00 -0.23 -0.17 -0.04 -0.00 -0.00 -0.00 27 1 -0.17 -0.13 0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 28 1 0.73 -0.27 0.58 0.03 -0.02 0.02 0.00 -0.00 0.00 29 1 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 1 -0.01 0.03 0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 31 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 32 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 33 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 0.01 34 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.27 0.08 -0.22 35 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.68 -0.35 -0.44 36 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 37 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.04 38 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 39 28 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 2974.7098 2976.3039 2985.7459 Red. masses -- 1.0648 1.0456 1.0408 Frc consts -- 5.5513 5.4573 5.4667 IR Inten -- 159.1381 100.0295 110.5610 Atom AN X Y Z X Y Z X Y Z 1 16 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 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 -0.00 -0.01 0.01 -0.02 -0.05 0.03 -0.00 -0.00 0.00 9 6 -0.03 -0.06 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 10 6 0.01 0.00 0.01 -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 0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.04 0.03 15 6 -0.01 0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 17 1 0.13 0.14 -0.04 0.57 0.60 -0.15 0.01 0.02 -0.00 18 1 -0.03 -0.03 -0.07 -0.16 -0.13 -0.33 -0.00 -0.00 -0.01 19 1 -0.04 0.02 0.03 -0.20 0.08 0.16 -0.01 0.00 0.00 20 1 -0.23 0.10 0.15 0.07 -0.03 -0.05 -0.00 0.00 0.00 21 1 0.60 0.62 -0.12 -0.16 -0.16 0.04 0.01 0.01 -0.00 22 1 -0.06 0.02 0.03 0.01 -0.00 -0.01 -0.01 0.00 0.00 23 1 -0.04 -0.07 -0.18 0.01 0.01 0.03 -0.01 -0.01 -0.03 24 1 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 28 1 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 29 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 30 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 31 1 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.13 -0.27 0.25 32 1 0.01 -0.00 0.01 0.01 -0.00 0.01 -0.28 0.10 -0.21 33 1 -0.02 0.01 0.02 -0.02 0.01 0.01 0.65 -0.29 -0.45 34 1 -0.07 0.02 -0.06 -0.03 0.01 -0.03 0.00 0.00 0.00 35 1 0.18 -0.09 -0.12 0.07 -0.04 -0.05 0.03 -0.01 -0.02 36 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 37 1 -0.00 -0.02 0.02 -0.00 -0.02 0.02 -0.00 -0.01 0.01 38 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 39 28 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 97 98 99 A A A Frequencies -- 2997.3650 3034.7154 3042.1342 Red. masses -- 1.0692 1.0888 1.0674 Frc consts -- 5.6596 5.9081 5.8204 IR Inten -- 175.6928 24.0163 55.6723 Atom AN X Y Z X Y Z X Y Z 1 16 -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 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.04 -0.02 -0.06 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 0.02 -0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.07 -0.05 -0.00 0.01 0.00 0.00 13 6 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.03 -0.03 -0.02 14 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.03 0.02 17 1 0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.01 18 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 19 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 20 1 -0.05 0.02 0.03 -0.00 0.00 0.00 0.02 -0.01 -0.01 21 1 0.13 0.14 -0.03 -0.00 -0.00 0.00 0.01 0.01 -0.00 22 1 0.26 -0.10 -0.14 -0.00 0.00 0.00 -0.00 0.00 -0.00 23 1 0.18 0.30 0.85 -0.01 -0.02 -0.04 0.00 0.00 0.02 24 1 0.02 -0.01 0.03 -0.00 0.00 -0.00 -0.05 0.03 -0.06 25 1 0.02 -0.05 -0.01 0.02 -0.04 -0.01 -0.04 0.12 0.03 26 1 0.02 0.02 0.00 0.03 0.02 0.00 -0.13 -0.11 -0.02 27 1 0.03 0.02 -0.00 0.72 0.64 -0.10 -0.04 -0.04 0.01 28 1 0.02 -0.01 0.02 0.13 -0.06 0.12 -0.02 0.01 -0.02 29 1 -0.03 -0.02 0.01 -0.10 -0.08 0.01 -0.22 -0.17 0.03 30 1 -0.01 0.02 0.01 0.00 0.01 0.00 -0.16 0.57 0.15 31 1 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.01 32 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 33 1 0.02 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 0.01 0.01 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.02 -0.06 35 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 36 1 -0.02 0.00 -0.01 0.02 -0.00 0.02 0.22 -0.05 0.15 37 1 -0.00 -0.02 0.02 0.01 0.03 -0.03 0.12 0.45 -0.43 38 16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 28 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 100 101 102 A A A Frequencies -- 3042.6841 3045.2660 3055.5427 Red. masses -- 1.0825 1.0699 1.0961 Frc consts -- 5.9046 5.8460 6.0293 IR Inten -- 49.6359 123.7929 18.5684 Atom AN X Y Z X Y Z X Y Z 1 16 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 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 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 0.01 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 11 6 -0.08 0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 0.03 -0.04 -0.02 0.01 -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 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.08 0.03 -0.03 16 6 -0.01 -0.01 0.01 0.02 0.04 -0.03 0.01 -0.00 0.01 17 1 0.00 0.01 -0.00 -0.02 -0.02 0.01 -0.00 -0.00 0.00 18 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 19 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 20 1 0.00 0.00 -0.00 -0.04 0.02 0.03 -0.01 0.01 0.01 21 1 -0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.01 -0.01 0.00 22 1 -0.03 0.01 0.01 0.08 -0.03 -0.03 0.03 -0.01 -0.01 23 1 -0.01 -0.01 -0.04 -0.02 -0.02 -0.07 -0.00 -0.00 -0.01 24 1 0.20 -0.11 0.26 0.02 -0.01 0.02 0.00 -0.00 0.00 25 1 0.17 -0.48 -0.12 0.01 -0.04 -0.01 0.00 -0.00 -0.00 26 1 0.55 0.47 0.07 0.05 0.04 0.01 0.00 0.00 0.00 27 1 -0.05 -0.04 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 1 -0.03 0.01 -0.02 -0.02 0.01 -0.02 -0.00 0.00 -0.00 29 1 -0.03 -0.02 0.00 -0.20 -0.17 0.02 -0.03 -0.03 0.01 30 1 -0.02 0.08 0.02 -0.17 0.62 0.16 -0.03 0.10 0.03 31 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 32 1 0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 33 1 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 0.01 34 1 -0.02 0.00 -0.01 -0.04 0.01 -0.03 0.68 -0.17 0.59 35 1 0.00 -0.00 -0.00 -0.06 0.03 0.04 0.26 -0.14 -0.19 36 1 0.07 -0.02 0.05 -0.16 0.04 -0.12 -0.09 0.02 -0.06 37 1 0.04 0.15 -0.14 -0.12 -0.46 0.43 0.01 0.04 -0.04 38 16 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 28 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 103 104 105 A A A Frequencies -- 3065.2156 3082.8826 3085.8092 Red. masses -- 1.0928 1.0933 1.0957 Frc consts -- 6.0494 6.1222 6.1470 IR Inten -- 1.1755 43.9130 52.7666 Atom AN X Y Z X Y Z X Y Z 1 16 -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 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.00 -0.07 -0.04 -0.04 0.01 0.00 0.00 9 6 -0.07 0.01 0.04 -0.00 0.00 0.00 -0.04 0.01 0.02 10 6 0.03 -0.02 -0.03 -0.00 0.00 0.00 -0.05 0.03 0.04 11 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 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 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.01 -0.01 0.01 17 1 -0.01 -0.01 0.00 0.30 0.31 -0.09 -0.03 -0.03 0.01 18 1 0.01 0.00 0.01 0.33 0.27 0.74 -0.02 -0.02 -0.05 19 1 -0.00 -0.00 0.00 0.17 -0.10 -0.16 -0.02 0.01 0.02 20 1 0.63 -0.32 -0.41 0.03 -0.02 -0.02 0.37 -0.19 -0.24 21 1 0.17 0.19 -0.03 0.00 -0.00 0.00 0.10 0.12 -0.02 22 1 -0.40 0.14 0.19 0.06 -0.02 -0.03 0.67 -0.24 -0.32 23 1 0.04 0.05 0.13 -0.01 -0.01 -0.02 -0.06 -0.07 -0.23 24 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 25 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.04 0.10 0.02 26 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.07 0.05 0.01 27 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.00 28 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 1 0.02 0.01 -0.01 -0.01 -0.00 0.00 -0.10 -0.07 0.02 30 1 -0.02 0.07 0.02 0.00 -0.01 -0.00 0.03 -0.09 -0.03 31 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 0.02 -0.01 0.02 0.00 -0.00 0.00 -0.02 0.01 -0.02 35 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 36 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.09 0.02 -0.06 37 1 -0.02 -0.07 0.07 -0.00 -0.01 0.01 0.02 0.05 -0.05 38 16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 39 28 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 3093.3045 3094.3623 3113.5517 Red. masses -- 1.0929 1.1016 1.0974 Frc consts -- 6.1615 6.2148 6.2679 IR Inten -- 48.5562 37.7955 23.1700 Atom AN X Y Z X Y Z X Y Z 1 16 -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 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 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 0.01 -0.00 -0.01 -0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.09 -0.02 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 13 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.06 0.00 14 6 -0.08 -0.02 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 16 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.02 0.03 17 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 20 1 0.00 -0.00 -0.00 -0.04 0.02 0.03 0.00 -0.00 -0.00 21 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 22 1 0.00 -0.00 -0.00 -0.09 0.03 0.05 0.05 -0.02 -0.02 23 1 -0.00 -0.00 -0.00 0.02 0.02 0.06 -0.00 -0.00 -0.01 24 1 0.00 0.00 0.00 -0.03 -0.01 -0.03 -0.00 -0.00 -0.00 25 1 0.01 -0.02 -0.00 -0.29 0.71 0.17 -0.00 0.01 0.00 26 1 -0.01 -0.01 -0.00 0.46 0.36 0.06 0.01 0.01 0.00 27 1 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.07 0.06 -0.01 28 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 29 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.60 0.45 -0.09 30 1 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.10 0.30 0.08 31 1 0.20 0.50 -0.44 0.00 0.01 -0.01 -0.01 -0.03 0.03 32 1 0.36 -0.14 0.31 0.01 -0.00 0.01 0.03 -0.01 0.02 33 1 0.39 -0.18 -0.27 0.01 -0.00 -0.01 0.00 -0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.01 -0.05 35 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 36 1 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.41 0.07 -0.28 37 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.05 0.15 -0.14 38 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 28 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 109 110 111 A A A Frequencies -- 3132.5888 3139.2945 3162.8382 Red. masses -- 1.0914 1.1040 1.0987 Frc consts -- 6.3104 6.4105 6.4754 IR Inten -- 61.7602 22.1766 11.9426 Atom AN X Y Z X Y Z X Y Z 1 16 -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 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 0.03 0.07 9 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 -0.01 0.01 0.01 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 -0.00 0.00 -0.00 0.00 0.00 13 6 -0.03 -0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 0.00 -0.04 0.05 -0.07 0.00 -0.00 -0.00 15 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.05 0.02 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.08 0.09 -0.01 18 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.14 -0.11 -0.28 19 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.68 -0.32 -0.55 20 1 0.03 -0.01 -0.02 -0.00 0.00 0.00 0.01 -0.01 -0.01 21 1 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 22 1 0.17 -0.06 -0.09 -0.00 0.00 0.00 0.01 -0.00 -0.00 23 1 -0.01 -0.01 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 27 1 0.04 0.03 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 28 1 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 1 0.40 0.30 -0.06 -0.03 -0.02 0.00 0.00 0.00 -0.00 30 1 -0.05 0.15 0.04 0.01 -0.04 -0.01 -0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.20 -0.42 0.38 0.00 0.00 -0.00 32 1 0.00 -0.00 0.00 0.60 -0.21 0.47 -0.00 0.00 -0.00 33 1 0.00 -0.00 -0.00 0.04 -0.01 -0.05 -0.00 -0.00 0.00 34 1 0.07 -0.02 0.06 0.01 -0.00 0.01 0.00 -0.00 0.00 35 1 0.03 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 36 1 0.63 -0.12 0.43 0.02 -0.00 0.02 -0.01 0.00 -0.00 37 1 -0.06 -0.18 0.16 -0.00 -0.01 0.00 0.01 0.01 -0.01 38 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 39 28 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 16 and mass 31.97207 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 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 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 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 16 and mass 31.97207 Atom 39 has atomic number 28 and mass 57.93535 Molecular mass: 388.96925 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4436.837448178.088688969.92369 X 1.00000 -0.00116 -0.00185 Y 0.00117 0.99999 0.00453 Z 0.00184 -0.00453 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) 0.01952 0.01059 0.00966 Rotational constants (GHZ): 0.40676 0.22068 0.20120 Zero-point vibrational energy 835436.4 (Joules/Mol) 199.67408 (Kcal/Mol) Warning -- explicit consideration of 39 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 35.70 71.99 127.63 157.21 172.34 (Kelvin) 214.22 231.17 241.49 263.45 294.07 302.16 317.88 331.27 335.83 345.02 363.93 417.07 429.80 439.05 444.35 457.89 471.10 476.03 493.26 508.99 535.11 547.20 591.38 599.56 634.44 658.84 684.04 736.83 755.30 761.43 808.50 816.86 833.20 871.28 1088.16 1091.24 1134.82 1260.41 1305.34 1311.15 1424.57 1440.31 1448.02 1481.58 1488.46 1505.27 1526.24 1561.58 1575.80 1593.79 1635.58 1654.35 1662.04 1683.21 1701.03 1772.91 1787.70 1818.82 1845.95 1849.42 1889.19 1900.01 1917.99 1924.03 1960.59 1985.32 1991.79 2011.53 2033.11 2037.96 2074.54 2080.35 2082.67 2112.75 2116.86 2119.85 2122.16 2126.44 2134.01 2136.93 2140.57 2144.12 2145.56 2152.25 2202.00 4196.48 4208.99 4275.52 4279.94 4282.24 4295.82 4312.54 4366.28 4376.95 4377.74 4381.46 4396.24 4410.16 4435.58 4439.79 4450.58 4452.10 4479.71 4507.10 4516.74 4550.62 Zero-point correction= 0.318201 (Hartree/Particle) Thermal correction to Energy= 0.339024 Thermal correction to Enthalpy= 0.339969 Thermal correction to Gibbs Free Energy= 0.270159 Sum of electronic and zero-point Energies= -4018.375959 Sum of electronic and thermal Energies= -4018.355136 Sum of electronic and thermal Enthalpies= -4018.354192 Sum of electronic and thermal Free Energies= -4018.424001 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 212.741 79.840 146.926 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.767 Rotational 0.889 2.981 34.142 Vibrational 210.964 73.878 69.018 Vibration 1 0.593 1.985 6.206 Vibration 2 0.595 1.978 4.816 Vibration 3 0.602 1.957 3.688 Vibration 4 0.606 1.942 3.282 Vibration 5 0.609 1.933 3.104 Vibration 6 0.618 1.904 2.686 Vibration 7 0.622 1.891 2.542 Vibration 8 0.625 1.882 2.460 Vibration 9 0.631 1.863 2.297 Vibration 10 0.640 1.834 2.093 Vibration 11 0.642 1.826 2.044 Vibration 12 0.648 1.809 1.951 Vibration 13 0.652 1.795 1.877 Vibration 14 0.654 1.790 1.853 Vibration 15 0.657 1.780 1.804 Vibration 16 0.664 1.758 1.710 Vibration 17 0.686 1.693 1.475 Vibration 18 0.692 1.676 1.424 Vibration 19 0.696 1.664 1.388 Vibration 20 0.698 1.657 1.369 Vibration 21 0.705 1.639 1.319 Vibration 22 0.711 1.621 1.273 Vibration 23 0.713 1.614 1.256 Vibration 24 0.722 1.590 1.199 Vibration 25 0.730 1.568 1.149 Vibration 26 0.744 1.530 1.072 Vibration 27 0.750 1.512 1.038 Vibration 28 0.775 1.446 0.923 Vibration 29 0.780 1.434 0.903 Vibration 30 0.801 1.381 0.824 Vibration 31 0.816 1.343 0.772 Vibration 32 0.832 1.305 0.722 Vibration 33 0.867 1.223 0.629 Vibration 34 0.880 1.195 0.599 Vibration 35 0.884 1.185 0.589 Vibration 36 0.918 1.114 0.520 Vibration 37 0.924 1.101 0.509 Vibration 38 0.936 1.076 0.487 Vibration 39 0.964 1.020 0.440 Q Log10(Q) Ln(Q) Total Bot 0.543949-124 -124.264442 -286.129451 Total V=0 0.125223D+23 22.097684 50.881797 Vib (Bot) 0.279337-139 -139.553871 -321.334663 Vib (Bot) 1 0.834684D+01 0.921522 2.121883 Vib (Bot) 2 0.413148D+01 0.616106 1.418636 Vib (Bot) 3 0.231839D+01 0.365186 0.840872 Vib (Bot) 4 0.187471D+01 0.272933 0.628452 Vib (Bot) 5 0.170615D+01 0.232018 0.534242 Vib (Bot) 6 0.136227D+01 0.134264 0.309153 Vib (Bot) 7 0.125798D+01 0.099675 0.229509 Vib (Bot) 8 0.120154D+01 0.079737 0.183602 Vib (Bot) 9 0.109573D+01 0.039703 0.091420 Vib (Bot) 10 0.973897D+00 -0.011487 -0.026449 Vib (Bot) 11 0.945722D+00 -0.024236 -0.055807 Vib (Bot) 12 0.894931D+00 -0.048210 -0.111008 Vib (Bot) 13 0.855350D+00 -0.067856 -0.156244 Vib (Bot) 14 0.842550D+00 -0.074404 -0.171322 Vib (Bot) 15 0.817765D+00 -0.087371 -0.201180 Vib (Bot) 16 0.770512D+00 -0.113221 -0.260701 Vib (Bot) 17 0.659738D+00 -0.180629 -0.415913 Vib (Bot) 18 0.637076D+00 -0.195809 -0.450867 Vib (Bot) 19 0.621388D+00 -0.206637 -0.475799 Vib (Bot) 20 0.612684D+00 -0.212763 -0.489906 Vib (Bot) 21 0.591294D+00 -0.228196 -0.525441 Vib (Bot) 22 0.571543D+00 -0.242951 -0.559415 Vib (Bot) 23 0.564439D+00 -0.248383 -0.571922 Vib (Bot) 24 0.540649D+00 -0.267084 -0.614985 Vib (Bot) 25 0.520248D+00 -0.283789 -0.653449 Vib (Bot) 26 0.488867D+00 -0.310809 -0.715664 Vib (Bot) 27 0.475293D+00 -0.323039 -0.743825 Vib (Bot) 28 0.430102D+00 -0.366428 -0.843733 Vib (Bot) 29 0.422421D+00 -0.374254 -0.861752 Vib (Bot) 30 0.391733D+00 -0.407009 -0.937174 Vib (Bot) 31 0.372079D+00 -0.429365 -0.988649 Vib (Bot) 32 0.353150D+00 -0.452040 -1.040861 Vib (Bot) 33 0.317457D+00 -0.498316 -1.147414 Vib (Bot) 34 0.306078D+00 -0.514168 -1.183916 Vib (Bot) 35 0.302416D+00 -0.519395 -1.195950 Vib (Bot) 36 0.276062D+00 -0.558993 -1.287128 Vib (Bot) 37 0.271684D+00 -0.565935 -1.303114 Vib (Bot) 38 0.263370D+00 -0.579434 -1.334197 Vib (Bot) 39 0.245165D+00 -0.610541 -1.405822 Vib (V=0) 0.643064D+07 6.808254 15.676584 Vib (V=0) 1 0.886180D+01 0.947522 2.181750 Vib (V=0) 2 0.466163D+01 0.668537 1.539364 Vib (V=0) 3 0.287169D+01 0.458138 1.054901 Vib (V=0) 4 0.244024D+01 0.387432 0.892095 Vib (V=0) 5 0.227791D+01 0.357537 0.823258 Vib (V=0) 6 0.195113D+01 0.290287 0.668409 Vib (V=0) 7 0.185371D+01 0.268041 0.617187 Vib (V=0) 8 0.180142D+01 0.255615 0.588575 Vib (V=0) 9 0.170442D+01 0.231576 0.533224 Vib (V=0) 10 0.159475D+01 0.202692 0.466717 Vib (V=0) 11 0.156976D+01 0.195834 0.450924 Vib (V=0) 12 0.152514D+01 0.183308 0.422083 Vib (V=0) 13 0.149077D+01 0.173411 0.399292 Vib (V=0) 14 0.147974D+01 0.170186 0.391867 Vib (V=0) 15 0.145851D+01 0.163909 0.377415 Vib (V=0) 16 0.141852D+01 0.151837 0.349618 Vib (V=0) 17 0.132780D+01 0.123133 0.283524 Vib (V=0) 18 0.130986D+01 0.117223 0.269917 Vib (V=0) 19 0.129757D+01 0.113132 0.260496 Vib (V=0) 20 0.129081D+01 0.110863 0.255271 Vib (V=0) 21 0.127436D+01 0.105291 0.242442 Vib (V=0) 22 0.125938D+01 0.100158 0.230621 Vib (V=0) 23 0.125405D+01 0.098315 0.226379 Vib (V=0) 24 0.123641D+01 0.092163 0.212213 Vib (V=0) 25 0.122157D+01 0.086917 0.200134 Vib (V=0) 26 0.119928D+01 0.078920 0.181721 Vib (V=0) 27 0.118986D+01 0.075495 0.173833 Vib (V=0) 28 0.115954D+01 0.064284 0.148020 Vib (V=0) 29 0.115455D+01 0.062414 0.143713 Vib (V=0) 30 0.113518D+01 0.055065 0.126792 Vib (V=0) 31 0.112325D+01 0.050477 0.116228 Vib (V=0) 32 0.111214D+01 0.046159 0.106286 Vib (V=0) 33 0.109227D+01 0.038328 0.088254 Vib (V=0) 34 0.108625D+01 0.035928 0.082727 Vib (V=0) 35 0.108434D+01 0.035166 0.080973 Vib (V=0) 36 0.107115D+01 0.029850 0.068731 Vib (V=0) 37 0.106905D+01 0.028996 0.066766 Vib (V=0) 38 0.106512D+01 0.027400 0.063090 Vib (V=0) 39 0.105687D+01 0.024022 0.055313 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.301527D+09 8.479327 19.524371 Rotational 0.645807D+07 6.810103 15.680841 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000046092 -0.000066584 -0.000013578 2 16 -0.000148106 0.000089522 -0.000058940 3 16 -0.000124748 -0.000167122 -0.000105110 4 16 0.000050222 -0.000060056 0.000112852 5 7 0.000003182 0.000012320 0.000045338 6 7 0.000046429 -0.000026794 0.000151514 7 7 -0.000067236 0.000079172 -0.000019856 8 6 -0.000001245 -0.000008362 0.000022761 9 6 -0.000021284 0.000003665 -0.000046442 10 6 -0.000037473 -0.000045981 -0.000073735 11 6 0.000031001 0.000006746 -0.000044938 12 6 -0.000025067 0.000012286 -0.000018665 13 6 0.000089693 -0.000100744 0.000045562 14 6 0.000002524 -0.000103755 -0.000055240 15 6 0.000069059 0.000014951 -0.000047629 16 6 0.000003909 0.000007454 0.000008292 17 1 -0.000004483 -0.000003841 -0.000001924 18 1 -0.000013355 0.000000702 -0.000005946 19 1 -0.000002336 -0.000000954 0.000000196 20 1 0.000002835 -0.000001343 0.000015314 21 1 0.000005265 -0.000008290 0.000002041 22 1 0.000015250 0.000009653 0.000005476 23 1 -0.000001836 0.000016962 0.000006490 24 1 0.000002308 0.000002024 0.000010116 25 1 -0.000002563 -0.000000463 0.000013670 26 1 -0.000009286 -0.000009379 0.000002669 27 1 -0.000003790 0.000014306 0.000007040 28 1 0.000016479 -0.000005242 -0.000019951 29 1 -0.000012226 0.000001802 0.000007679 30 1 0.000011266 0.000017838 -0.000025960 31 1 0.000007578 0.000007996 0.000017238 32 1 0.000011668 0.000018520 0.000003823 33 1 -0.000010031 0.000022837 0.000010659 34 1 -0.000006118 0.000011371 -0.000001176 35 1 -0.000019425 -0.000007449 -0.000002938 36 1 -0.000007618 0.000014068 0.000002445 37 1 -0.000001307 0.000010268 0.000002712 38 16 0.000174963 0.000080039 0.000146252 39 28 -0.000070191 0.000161862 -0.000098110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174963 RMS 0.000052010 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000193500 RMS 0.000029283 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 --- 0.00322 0.00460 0.00519 0.00596 0.00680 Eigenvalues --- 0.00718 0.01048 0.01228 0.01412 0.01582 Eigenvalues --- 0.01960 0.02010 0.02319 0.02660 0.03584 Eigenvalues --- 0.03738 0.03968 0.03998 0.04149 0.04285 Eigenvalues --- 0.04368 0.04416 0.04516 0.04618 0.04751 Eigenvalues --- 0.04851 0.05136 0.05360 0.05775 0.06012 Eigenvalues --- 0.06047 0.06129 0.06195 0.06260 0.06499 Eigenvalues --- 0.07025 0.07274 0.07486 0.07820 0.07908 Eigenvalues --- 0.08058 0.08221 0.08283 0.08365 0.08605 Eigenvalues --- 0.09265 0.09403 0.10730 0.10789 0.11702 Eigenvalues --- 0.12435 0.12741 0.12992 0.13032 0.13108 Eigenvalues --- 0.13201 0.13670 0.15324 0.16147 0.16290 Eigenvalues --- 0.16904 0.17003 0.17278 0.17563 0.17726 Eigenvalues --- 0.18046 0.18321 0.18680 0.19161 0.19469 Eigenvalues --- 0.19986 0.21042 0.21743 0.24774 0.25449 Eigenvalues --- 0.25865 0.27084 0.28143 0.29324 0.29946 Eigenvalues --- 0.30326 0.30649 0.31382 0.31672 0.31876 Eigenvalues --- 0.32066 0.32265 0.32439 0.32775 0.32857 Eigenvalues --- 0.32874 0.33026 0.33151 0.33158 0.33353 Eigenvalues --- 0.33453 0.33597 0.33833 0.34006 0.34234 Eigenvalues --- 0.34344 0.34735 0.34794 0.35008 0.35907 Eigenvalues --- 0.36420 0.36948 0.37471 0.40286 0.81618 Eigenvalues --- 1.19932 Angle between quadratic step and forces= 57.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00077458 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84905 0.00008 0.00000 0.00075 0.00075 3.84979 R2 4.16376 0.00005 0.00000 0.00079 0.00079 4.16455 R3 3.79114 -0.00014 0.00000 -0.00071 -0.00071 3.79043 R4 3.76220 0.00006 0.00000 0.00086 0.00086 3.76305 R5 4.17852 -0.00019 0.00000 -0.00329 -0.00329 4.17523 R6 4.13334 -0.00004 0.00000 -0.00046 -0.00046 4.13288 R7 2.80634 -0.00001 0.00000 0.00000 0.00000 2.80634 R8 2.81597 -0.00002 0.00000 -0.00017 -0.00017 2.81581 R9 2.82675 0.00003 0.00000 0.00011 0.00011 2.82686 R10 2.77763 -0.00003 0.00000 -0.00031 -0.00031 2.77731 R11 2.76096 -0.00002 0.00000 -0.00029 -0.00029 2.76066 R12 2.76502 0.00003 0.00000 -0.00016 -0.00016 2.76486 R13 4.54049 0.00008 0.00000 0.00381 0.00381 4.54430 R14 2.84407 0.00005 0.00000 0.00044 0.00044 2.84450 R15 2.80136 0.00005 0.00000 0.00028 0.00028 2.80164 R16 2.81429 0.00003 0.00000 0.00014 0.00014 2.81442 R17 2.09247 -0.00000 0.00000 -0.00002 -0.00002 2.09245 R18 2.08250 0.00001 0.00000 0.00003 0.00003 2.08254 R19 2.07092 -0.00000 0.00000 -0.00001 -0.00001 2.07091 R20 2.90770 -0.00000 0.00000 0.00011 0.00011 2.90780 R21 2.08561 0.00000 0.00000 -0.00001 -0.00001 2.08560 R22 2.09646 -0.00000 0.00000 0.00001 0.00001 2.09647 R23 2.08124 0.00001 0.00000 0.00003 0.00003 2.08127 R24 2.09178 0.00001 0.00000 0.00009 0.00009 2.09187 R25 2.10118 0.00001 0.00000 0.00006 0.00006 2.10123 R26 2.08379 0.00001 0.00000 0.00004 0.00004 2.08384 R27 2.08676 0.00001 0.00000 0.00005 0.00005 2.08680 R28 2.89158 0.00002 0.00000 0.00004 0.00004 2.89162 R29 2.09071 -0.00000 0.00000 -0.00002 -0.00002 2.09070 R30 2.10555 -0.00000 0.00000 0.00005 0.00005 2.10560 R31 2.07726 -0.00001 0.00000 -0.00004 -0.00004 2.07723 R32 2.08469 -0.00001 0.00000 -0.00005 -0.00005 2.08464 R33 2.07876 0.00001 0.00000 0.00000 0.00000 2.07876 R34 2.07732 -0.00001 0.00000 -0.00003 -0.00003 2.07729 R35 2.09088 -0.00002 0.00000 -0.00008 -0.00008 2.09080 R36 2.87006 0.00003 0.00000 0.00004 0.00004 2.87011 R37 2.08771 0.00000 0.00000 0.00002 0.00002 2.08773 R38 2.09678 -0.00001 0.00000 -0.00006 -0.00006 2.09671 R39 2.07497 -0.00000 0.00000 -0.00002 -0.00002 2.07495 R40 2.08462 0.00000 0.00000 -0.00000 -0.00000 2.08462 A1 1.97695 -0.00002 0.00000 -0.00016 -0.00016 1.97679 A2 1.85554 -0.00007 0.00000 -0.00037 -0.00037 1.85517 A3 1.81494 0.00001 0.00000 0.00023 0.00023 1.81517 A4 1.90260 -0.00011 0.00000 -0.00160 -0.00160 1.90099 A5 1.91029 0.00001 0.00000 0.00005 0.00005 1.91034 A6 1.88038 0.00000 0.00000 -0.00002 -0.00002 1.88036 A7 1.93732 -0.00003 0.00000 -0.00023 -0.00023 1.93709 A8 1.96511 0.00003 0.00000 0.00036 0.00036 1.96547 A9 2.01691 -0.00002 0.00000 0.00056 0.00056 2.01747 A10 1.87104 -0.00001 0.00000 -0.00094 -0.00094 1.87010 A11 1.95242 -0.00000 0.00000 0.00052 0.00052 1.95294 A12 1.94131 -0.00005 0.00000 -0.00018 -0.00018 1.94113 A13 1.69701 0.00006 0.00000 -0.00058 -0.00058 1.69642 A14 1.89071 -0.00004 0.00000 -0.00037 -0.00037 1.89034 A15 1.94802 -0.00000 0.00000 -0.00018 -0.00018 1.94784 A16 1.87314 0.00003 0.00000 0.00003 0.00003 1.87317 A17 1.91908 -0.00000 0.00000 -0.00001 -0.00001 1.91907 A18 1.89835 0.00000 0.00000 0.00003 0.00003 1.89838 A19 1.91909 0.00000 0.00000 -0.00001 -0.00001 1.91908 A20 1.90957 -0.00000 0.00000 -0.00001 -0.00001 1.90956 A21 1.91321 0.00000 0.00000 0.00004 0.00004 1.91325 A22 1.90437 -0.00001 0.00000 -0.00004 -0.00004 1.90433 A23 1.96087 -0.00001 0.00000 0.00021 0.00021 1.96108 A24 1.85836 0.00003 0.00000 0.00017 0.00017 1.85854 A25 1.91921 -0.00001 0.00000 -0.00007 -0.00007 1.91914 A26 1.91250 -0.00001 0.00000 -0.00009 -0.00009 1.91241 A27 1.92523 -0.00000 0.00000 -0.00026 -0.00026 1.92497 A28 1.88505 0.00000 0.00000 0.00004 0.00004 1.88510 A29 1.92722 0.00002 0.00000 0.00041 0.00040 1.92763 A30 1.92285 0.00002 0.00000 0.00022 0.00022 1.92307 A31 1.93956 -0.00002 0.00000 -0.00005 -0.00005 1.93951 A32 1.94107 -0.00003 0.00000 0.00007 0.00007 1.94114 A33 1.88773 0.00000 0.00000 -0.00050 -0.00050 1.88722 A34 1.84373 0.00000 0.00000 -0.00018 -0.00018 1.84355 A35 1.96026 0.00001 0.00000 0.00021 0.00021 1.96047 A36 1.90546 0.00001 0.00000 0.00007 0.00007 1.90552 A37 1.90447 0.00001 0.00000 0.00008 0.00008 1.90455 A38 1.89519 -0.00001 0.00000 -0.00019 -0.00019 1.89500 A39 1.90924 -0.00001 0.00000 -0.00007 -0.00007 1.90917 A40 1.88787 -0.00001 0.00000 -0.00012 -0.00012 1.88776 A41 1.95731 0.00004 0.00000 0.00022 0.00022 1.95753 A42 1.86165 -0.00003 0.00000 -0.00011 -0.00011 1.86154 A43 1.96793 0.00001 0.00000 0.00015 0.00015 1.96808 A44 1.90088 0.00003 0.00000 0.00022 0.00022 1.90110 A45 1.89469 -0.00006 0.00000 -0.00046 -0.00046 1.89423 A46 1.87867 0.00001 0.00000 -0.00002 -0.00002 1.87864 A47 1.96438 0.00002 0.00000 0.00018 0.00018 1.96456 A48 1.90708 -0.00000 0.00000 -0.00011 -0.00011 1.90697 A49 1.90490 -0.00002 0.00000 -0.00010 -0.00010 1.90480 A50 1.93830 -0.00003 0.00000 -0.00030 -0.00030 1.93800 A51 1.89681 0.00003 0.00000 0.00031 0.00031 1.89712 A52 1.84847 -0.00000 0.00000 0.00002 0.00002 1.84849 A53 1.91087 -0.00002 0.00000 -0.00019 -0.00019 1.91068 A54 1.91193 -0.00002 0.00000 -0.00013 -0.00013 1.91180 A55 1.91438 -0.00002 0.00000 -0.00015 -0.00015 1.91422 A56 1.90503 0.00003 0.00000 0.00022 0.00022 1.90525 A57 1.90264 0.00002 0.00000 0.00013 0.00013 1.90276 A58 1.91891 0.00001 0.00000 0.00012 0.00012 1.91903 A59 1.93061 -0.00002 0.00000 -0.00023 -0.00023 1.93037 A60 1.85831 0.00000 0.00000 -0.00001 -0.00001 1.85831 A61 1.92988 0.00000 0.00000 -0.00003 -0.00003 1.92985 A62 1.92128 -0.00000 0.00000 -0.00007 -0.00007 1.92121 A63 1.93056 0.00002 0.00000 0.00029 0.00029 1.93085 A64 1.89151 -0.00000 0.00000 0.00003 0.00003 1.89154 A65 1.91622 0.00004 0.00000 0.00000 0.00000 1.91623 A66 1.91115 -0.00003 0.00000 -0.00014 -0.00014 1.91101 A67 1.92420 -0.00000 0.00000 -0.00007 -0.00007 1.92413 A68 1.94395 0.00001 0.00000 0.00008 0.00008 1.94403 A69 1.91362 -0.00002 0.00000 0.00014 0.00014 1.91376 A70 1.85395 0.00000 0.00000 -0.00001 -0.00001 1.85394 A71 1.76294 0.00004 0.00000 0.00076 0.00076 1.76370 A72 1.59425 -0.00001 0.00000 -0.00007 -0.00007 1.59418 A73 1.86311 -0.00005 0.00000 -0.00084 -0.00084 1.86226 A74 1.66601 -0.00005 0.00000 -0.00031 -0.00031 1.66570 D1 1.20370 -0.00001 0.00000 -0.00219 -0.00219 1.20151 D2 0.06300 0.00004 0.00000 0.00240 0.00240 0.06540 D3 1.74037 -0.00002 0.00000 0.00200 0.00200 1.74238 D4 -1.22158 -0.00001 0.00000 0.00001 0.00001 -1.22158 D5 1.30745 0.00006 0.00000 0.00033 0.00033 1.30778 D6 0.06343 -0.00001 0.00000 0.00034 0.00034 0.06377 D7 -1.31475 -0.00002 0.00000 -0.00134 -0.00134 -1.31609 D8 3.10153 0.00003 0.00000 -0.00047 -0.00047 3.10106 D9 1.10697 -0.00001 0.00000 0.00028 0.00028 1.10725 D10 -3.08552 -0.00001 0.00000 0.00028 0.00028 -3.08525 D11 -1.00117 -0.00001 0.00000 0.00024 0.00024 -1.00093 D12 -1.00134 0.00002 0.00000 0.00054 0.00054 -1.00080 D13 1.08935 0.00002 0.00000 0.00054 0.00054 1.08989 D14 -3.10948 0.00001 0.00000 0.00050 0.00050 -3.10898 D15 3.05085 0.00001 0.00000 0.00009 0.00009 3.05095 D16 0.95712 0.00000 0.00000 -0.00003 -0.00003 0.95709 D17 -1.08087 -0.00001 0.00000 -0.00014 -0.00014 -1.08102 D18 -1.15899 0.00000 0.00000 -0.00004 -0.00004 -1.15903 D19 3.03046 -0.00000 0.00000 -0.00016 -0.00016 3.03030 D20 0.99247 -0.00002 0.00000 -0.00028 -0.00028 0.99220 D21 -1.81167 0.00002 0.00000 -0.00001 -0.00001 -1.81168 D22 2.33212 -0.00000 0.00000 -0.00002 -0.00002 2.33210 D23 0.29842 0.00002 0.00000 0.00011 0.00011 0.29854 D24 2.38025 0.00002 0.00000 0.00007 0.00007 2.38032 D25 0.24085 -0.00000 0.00000 0.00006 0.00006 0.24091 D26 -1.79285 0.00002 0.00000 0.00020 0.00020 -1.79265 D27 -1.75565 -0.00001 0.00000 0.00063 0.00063 -1.75502 D28 2.37659 0.00000 0.00000 0.00011 0.00011 2.37670 D29 0.33921 0.00000 0.00000 0.00023 0.00023 0.33944 D30 2.25420 -0.00001 0.00000 -0.00102 -0.00102 2.25319 D31 0.10325 0.00000 0.00000 -0.00153 -0.00153 0.10172 D32 -1.93412 -0.00000 0.00000 -0.00141 -0.00141 -1.93553 D33 0.38485 -0.00006 0.00000 -0.00002 -0.00002 0.38483 D34 -1.76610 -0.00005 0.00000 -0.00053 -0.00053 -1.76663 D35 2.47971 -0.00005 0.00000 -0.00041 -0.00041 2.47930 D36 -1.26223 -0.00001 0.00000 -0.00049 -0.00049 -1.26272 D37 0.84084 -0.00001 0.00000 -0.00055 -0.00055 0.84030 D38 2.90083 -0.00001 0.00000 -0.00060 -0.00060 2.90023 D39 1.04349 -0.00001 0.00000 0.00111 0.00111 1.04460 D40 -3.13662 -0.00002 0.00000 0.00106 0.00106 -3.13556 D41 -1.07664 -0.00002 0.00000 0.00101 0.00101 -1.07563 D42 2.92044 0.00003 0.00000 0.00059 0.00059 2.92103 D43 -1.25968 0.00002 0.00000 0.00054 0.00054 -1.25914 D44 0.80031 0.00002 0.00000 0.00048 0.00048 0.80079 D45 -1.08351 0.00005 0.00000 0.00144 0.00144 -1.08207 D46 3.12010 0.00001 0.00000 0.00111 0.00111 3.12122 D47 1.06164 0.00001 0.00000 0.00112 0.00112 1.06277 D48 2.92025 0.00003 0.00000 -0.00012 -0.00012 2.92013 D49 0.84068 -0.00001 0.00000 -0.00044 -0.00044 0.84024 D50 -1.21778 -0.00001 0.00000 -0.00044 -0.00044 -1.21821 D51 0.88917 0.00006 0.00000 0.00021 0.00021 0.88938 D52 -1.19040 0.00002 0.00000 -0.00012 -0.00012 -1.19052 D53 3.03432 0.00002 0.00000 -0.00011 -0.00011 3.03422 D54 3.11195 0.00000 0.00000 -0.00013 -0.00013 3.11182 D55 -1.54707 -0.00003 0.00000 -0.00039 -0.00039 -1.54746 D56 -1.01603 0.00000 0.00000 -0.00042 -0.00042 -1.01645 D57 0.60814 -0.00003 0.00000 -0.00068 -0.00068 0.60746 D58 1.02381 0.00001 0.00000 -0.00019 -0.00019 1.02362 D59 2.64798 -0.00002 0.00000 -0.00045 -0.00045 2.64752 D60 -1.90303 -0.00003 0.00000 0.00009 0.00009 -1.90294 D61 2.21826 0.00000 0.00000 0.00043 0.00043 2.21869 D62 0.20439 0.00001 0.00000 0.00052 0.00052 0.20491 D63 2.32160 -0.00004 0.00000 0.00039 0.00039 2.32199 D64 0.15970 -0.00001 0.00000 0.00073 0.00073 0.16043 D65 -1.85417 -0.00000 0.00000 0.00082 0.00082 -1.85335 D66 0.97937 0.00000 0.00000 0.00007 0.00007 0.97944 D67 3.06784 0.00001 0.00000 0.00015 0.00015 3.06800 D68 -1.10766 0.00000 0.00000 0.00012 0.00012 -1.10754 D69 3.08512 -0.00001 0.00000 -0.00033 -0.00033 3.08478 D70 -1.10960 0.00000 0.00000 -0.00025 -0.00025 -1.10985 D71 0.99809 -0.00000 0.00000 -0.00028 -0.00028 0.99780 D72 -1.12376 -0.00002 0.00000 -0.00052 -0.00052 -1.12429 D73 3.07218 -0.00001 0.00000 -0.00031 -0.00031 3.07187 D74 1.02099 -0.00000 0.00000 -0.00033 -0.00033 1.02066 D75 3.09034 0.00001 0.00000 0.00001 0.00001 3.09035 D76 1.00310 0.00002 0.00000 0.00022 0.00022 1.00332 D77 -1.04809 0.00002 0.00000 0.00020 0.00020 -1.04789 D78 -0.87454 -0.00003 0.00000 -0.00038 -0.00038 -0.87492 D79 1.26578 -0.00002 0.00000 0.00023 0.00023 1.26601 D80 -3.00030 -0.00003 0.00000 -0.00025 -0.00025 -3.00055 D81 1.18747 -0.00001 0.00000 -0.00009 -0.00009 1.18738 D82 -2.95539 0.00001 0.00000 0.00052 0.00052 -2.95487 D83 -0.93829 -0.00000 0.00000 0.00004 0.00004 -0.93825 D84 -3.02262 -0.00001 0.00000 -0.00025 -0.00025 -3.02287 D85 -0.88229 0.00001 0.00000 0.00036 0.00036 -0.88194 D86 1.13480 -0.00001 0.00000 -0.00012 -0.00012 1.13468 D87 -0.94468 0.00001 0.00000 -0.00064 -0.00064 -0.94532 D88 1.19982 -0.00001 0.00000 -0.00088 -0.00088 1.19893 D89 -3.05672 -0.00001 0.00000 -0.00085 -0.00085 -3.05757 D90 1.11170 0.00001 0.00000 -0.00050 -0.00050 1.11120 D91 -3.02699 -0.00000 0.00000 -0.00074 -0.00074 -3.02773 D92 -1.00035 -0.00000 0.00000 -0.00071 -0.00071 -1.00105 D93 -3.13066 0.00001 0.00000 -0.00066 -0.00066 -3.13132 D94 -0.98617 -0.00000 0.00000 -0.00090 -0.00090 -0.98707 D95 1.04048 -0.00000 0.00000 -0.00086 -0.00086 1.03961 D96 -0.87056 0.00002 0.00000 0.00054 0.00054 -0.87002 D97 1.24929 0.00001 0.00000 0.00042 0.00042 1.24970 D98 -2.98702 0.00001 0.00000 0.00054 0.00054 -2.98649 D99 1.17835 0.00001 0.00000 0.00035 0.00035 1.17871 D100 -2.98498 -0.00000 0.00000 0.00023 0.00023 -2.98475 D101 -0.93811 -0.00000 0.00000 0.00035 0.00035 -0.93776 D102 -3.01492 0.00001 0.00000 0.00054 0.00054 -3.01439 D103 -0.89508 0.00001 0.00000 0.00041 0.00041 -0.89466 D104 1.15180 0.00000 0.00000 0.00053 0.00053 1.15233 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004298 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-1.058836D-06 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0372 -DE/DX = 0.0001 ! ! R2 R(1,39) 2.2038 -DE/DX = 0.0001 ! ! R3 R(2,38) 2.0058 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.9913 -DE/DX = 0.0001 ! ! R5 R(3,38) 2.2094 -DE/DX = -0.0002 ! ! R6 R(4,39) 2.187 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4851 -DE/DX = 0.0 ! ! R8 R(5,9) 1.4901 -DE/DX = 0.0 ! ! R9 R(5,16) 1.4959 -DE/DX = 0.0 ! ! R10 R(6,10) 1.4697 -DE/DX = 0.0 ! ! R11 R(6,11) 1.4609 -DE/DX = 0.0 ! ! R12 R(6,12) 1.4631 -DE/DX = 0.0 ! ! R13 R(6,39) 2.4047 -DE/DX = 0.0001 ! ! R14 R(7,13) 1.5052 -DE/DX = 0.0 ! ! R15 R(7,14) 1.4826 -DE/DX = 0.0001 ! ! R16 R(7,15) 1.4893 -DE/DX = 0.0 ! ! R17 R(8,17) 1.1073 -DE/DX = 0.0 ! ! R18 R(8,18) 1.102 -DE/DX = 0.0 ! ! R19 R(8,19) 1.0959 -DE/DX = 0.0 ! ! R20 R(9,10) 1.5387 -DE/DX = 0.0 ! ! R21 R(9,20) 1.1037 -DE/DX = 0.0 ! ! R22 R(9,21) 1.1094 -DE/DX = 0.0 ! ! R23 R(10,22) 1.1014 -DE/DX = 0.0 ! ! R24 R(10,23) 1.107 -DE/DX = 0.0 ! ! R25 R(11,24) 1.1119 -DE/DX = 0.0 ! ! R26 R(11,25) 1.1027 -DE/DX = 0.0 ! ! R27 R(11,26) 1.1043 -DE/DX = 0.0 ! ! R28 R(12,13) 1.5302 -DE/DX = 0.0 ! ! R29 R(12,27) 1.1063 -DE/DX = 0.0 ! ! R30 R(12,28) 1.1142 -DE/DX = 0.0 ! ! R31 R(13,29) 1.0992 -DE/DX = 0.0 ! ! R32 R(13,30) 1.1031 -DE/DX = 0.0 ! ! R33 R(14,31) 1.1 -DE/DX = 0.0 ! ! R34 R(14,32) 1.0993 -DE/DX = 0.0 ! ! R35 R(14,33) 1.1064 -DE/DX = 0.0 ! ! R36 R(15,16) 1.5188 -DE/DX = 0.0 ! ! R37 R(15,34) 1.1048 -DE/DX = 0.0 ! ! R38 R(15,35) 1.1095 -DE/DX = 0.0 ! ! R39 R(16,36) 1.098 -DE/DX = 0.0 ! ! R40 R(16,37) 1.1031 -DE/DX = 0.0 ! ! A1 A(2,1,39) 113.2619 -DE/DX = 0.0 ! ! A2 A(1,2,38) 106.2937 -DE/DX = -0.0001 ! ! A3 A(4,3,38) 104.0015 -DE/DX = 0.0 ! ! A4 A(3,4,39) 108.9189 -DE/DX = -0.0001 ! ! A5 A(8,5,9) 109.4546 -DE/DX = 0.0 ! ! A6 A(8,5,16) 107.7366 -DE/DX = 0.0 ! ! A7 A(9,5,16) 110.987 -DE/DX = 0.0 ! ! A8 A(10,6,11) 112.6133 -DE/DX = 0.0 ! ! A9 A(10,6,12) 115.5923 -DE/DX = 0.0 ! ! A10 A(10,6,39) 107.1491 -DE/DX = 0.0 ! ! A11 A(11,6,12) 111.8951 -DE/DX = 0.0 ! ! A12 A(11,6,39) 111.2184 -DE/DX = 0.0 ! ! A13 A(12,6,39) 97.1978 -DE/DX = 0.0001 ! ! A14 A(13,7,14) 108.3088 -DE/DX = 0.0 ! ! A15 A(13,7,15) 111.603 -DE/DX = 0.0 ! ! A16 A(14,7,15) 107.3245 -DE/DX = 0.0 ! ! A17 A(5,8,17) 109.9548 -DE/DX = 0.0 ! ! A18 A(5,8,18) 108.7692 -DE/DX = 0.0 ! ! A19 A(5,8,19) 109.9551 -DE/DX = 0.0 ! ! A20 A(17,8,18) 109.4098 -DE/DX = 0.0 ! ! A21 A(17,8,19) 109.621 -DE/DX = 0.0 ! ! A22 A(18,8,19) 109.11 -DE/DX = 0.0 ! ! A23 A(5,9,10) 112.3618 -DE/DX = 0.0 ! ! A24 A(5,9,20) 106.4863 -DE/DX = 0.0 ! ! A25 A(5,9,21) 109.9586 -DE/DX = 0.0 ! ! A26 A(10,9,20) 109.5733 -DE/DX = 0.0 ! ! A27 A(10,9,21) 110.2928 -DE/DX = 0.0 ! ! A28 A(20,9,21) 108.008 -DE/DX = 0.0 ! ! A29 A(6,10,9) 110.4449 -DE/DX = 0.0 ! ! A30 A(6,10,22) 110.1838 -DE/DX = 0.0 ! ! A31 A(6,10,23) 111.1259 -DE/DX = 0.0 ! ! A32 A(9,10,22) 111.2192 -DE/DX = 0.0 ! ! A33 A(9,10,23) 108.13 -DE/DX = 0.0 ! ! A34 A(22,10,23) 105.6276 -DE/DX = 0.0 ! ! A35 A(6,11,24) 112.3265 -DE/DX = 0.0 ! ! A36 A(6,11,25) 109.1785 -DE/DX = 0.0 ! ! A37 A(6,11,26) 109.1228 -DE/DX = 0.0 ! ! A38 A(24,11,25) 108.5758 -DE/DX = 0.0 ! ! A39 A(24,11,26) 109.3876 -DE/DX = 0.0 ! ! A40 A(25,11,26) 108.1604 -DE/DX = 0.0 ! ! A41 A(6,12,13) 112.1582 -DE/DX = 0.0 ! ! A42 A(6,12,27) 106.6586 -DE/DX = 0.0 ! ! A43 A(6,12,28) 112.7628 -DE/DX = 0.0 ! ! A44 A(13,12,27) 108.925 -DE/DX = 0.0 ! ! A45 A(13,12,28) 108.5314 -DE/DX = -0.0001 ! ! A46 A(27,12,28) 107.6384 -DE/DX = 0.0 ! ! A47 A(7,13,12) 112.5612 -DE/DX = 0.0 ! ! A48 A(7,13,29) 109.2614 -DE/DX = 0.0 ! ! A49 A(7,13,30) 109.1373 -DE/DX = 0.0 ! ! A50 A(12,13,29) 111.0393 -DE/DX = 0.0 ! ! A51 A(12,13,30) 108.697 -DE/DX = 0.0 ! ! A52 A(29,13,30) 105.9105 -DE/DX = 0.0 ! ! A53 A(7,14,31) 109.4739 -DE/DX = 0.0 ! ! A54 A(7,14,32) 109.5381 -DE/DX = 0.0 ! ! A55 A(7,14,33) 109.677 -DE/DX = 0.0 ! ! A56 A(31,14,32) 109.163 -DE/DX = 0.0 ! ! A57 A(31,14,33) 109.0203 -DE/DX = 0.0 ! ! A58 A(32,14,33) 109.9521 -DE/DX = 0.0 ! ! A59 A(7,15,16) 110.6023 -DE/DX = 0.0 ! ! A60 A(7,15,34) 106.4732 -DE/DX = 0.0 ! ! A61 A(7,15,35) 110.5721 -DE/DX = 0.0 ! ! A62 A(16,15,34) 110.0775 -DE/DX = 0.0 ! ! A63 A(16,15,35) 110.6294 -DE/DX = 0.0 ! ! A64 A(34,15,35) 108.3773 -DE/DX = 0.0 ! ! A65 A(5,16,15) 109.7917 -DE/DX = 0.0 ! ! A66 A(5,16,36) 109.4928 -DE/DX = 0.0 ! ! A67 A(5,16,37) 110.2447 -DE/DX = 0.0 ! ! A68 A(15,16,36) 111.3846 -DE/DX = 0.0 ! ! A69 A(15,16,37) 109.6501 -DE/DX = 0.0 ! ! A70 A(36,16,37) 106.2228 -DE/DX = 0.0 ! ! A71 A(2,38,3) 101.0526 -DE/DX = 0.0 ! ! A72 A(1,39,4) 91.3399 -DE/DX = 0.0 ! ! A73 A(1,39,6) 106.6999 -DE/DX = 0.0 ! ! A74 A(4,39,6) 95.4377 -DE/DX = -0.0001 ! ! D1 D(39,1,2,38) 68.8412 -DE/DX = 0.0 ! ! D2 D(2,1,39,4) 3.7472 -DE/DX = 0.0 ! ! D3 D(2,1,39,6) 99.8309 -DE/DX = 0.0 ! ! D4 D(1,2,38,3) -69.9912 -DE/DX = 0.0 ! ! D5 D(38,3,4,39) 74.9302 -DE/DX = 0.0001 ! ! D6 D(4,3,38,2) 3.6538 -DE/DX = 0.0 ! ! D7 D(3,4,39,1) -75.4065 -DE/DX = 0.0 ! ! D8 D(3,4,39,6) 177.6779 -DE/DX = 0.0 ! ! D9 D(9,5,8,17) 63.4406 -DE/DX = 0.0 ! ! D10 D(9,5,8,18) -176.7715 -DE/DX = 0.0 ! ! D11 D(9,5,8,19) -57.3493 -DE/DX = 0.0 ! ! D12 D(16,5,8,17) -57.3416 -DE/DX = 0.0 ! ! D13 D(16,5,8,18) 62.4462 -DE/DX = 0.0 ! ! D14 D(16,5,8,19) -178.1315 -DE/DX = 0.0 ! ! D15 D(8,5,9,10) 174.8065 -DE/DX = 0.0 ! ! D16 D(8,5,9,20) 54.837 -DE/DX = 0.0 ! ! D17 D(8,5,9,21) -61.9376 -DE/DX = 0.0 ! ! D18 D(16,5,9,10) -66.4073 -DE/DX = 0.0 ! ! D19 D(16,5,9,20) 173.6233 -DE/DX = 0.0 ! ! D20 D(16,5,9,21) 56.8486 -DE/DX = 0.0 ! ! D21 D(8,5,16,15) -103.8016 -DE/DX = 0.0 ! ! D22 D(8,5,16,36) 133.6195 -DE/DX = 0.0 ! ! D23 D(8,5,16,37) 17.1049 -DE/DX = 0.0 ! ! D24 D(9,5,16,15) 136.3821 -DE/DX = 0.0 ! ! D25 D(9,5,16,36) 13.8032 -DE/DX = 0.0 ! ! D26 D(9,5,16,37) -102.7113 -DE/DX = 0.0 ! ! D27 D(11,6,10,9) -100.5554 -DE/DX = 0.0 ! ! D28 D(11,6,10,22) 136.1748 -DE/DX = 0.0 ! ! D29 D(11,6,10,23) 19.4486 -DE/DX = 0.0 ! ! D30 D(12,6,10,9) 129.098 -DE/DX = 0.0 ! ! D31 D(12,6,10,22) 5.8283 -DE/DX = 0.0 ! ! D32 D(12,6,10,23) -110.8979 -DE/DX = 0.0 ! ! D33 D(39,6,10,9) 22.0493 -DE/DX = -0.0001 ! ! D34 D(39,6,10,22) -101.2204 -DE/DX = 0.0 ! ! D35 D(39,6,10,23) 142.0534 -DE/DX = 0.0 ! ! D36 D(10,6,11,24) -72.3487 -DE/DX = 0.0 ! ! D37 D(10,6,11,25) 48.1454 -DE/DX = 0.0 ! ! D38 D(10,6,11,26) 166.1709 -DE/DX = 0.0 ! ! D39 D(12,6,11,24) 59.8513 -DE/DX = 0.0 ! ! D40 D(12,6,11,25) -179.6546 -DE/DX = 0.0 ! ! D41 D(12,6,11,26) -61.6292 -DE/DX = 0.0 ! ! D42 D(39,6,11,24) 167.3624 -DE/DX = 0.0 ! ! D43 D(39,6,11,25) -72.1435 -DE/DX = 0.0 ! ! D44 D(39,6,11,26) 45.8819 -DE/DX = 0.0 ! ! D45 D(10,6,12,13) -61.9982 -DE/DX = 0.0001 ! ! D46 D(10,6,12,27) 178.8325 -DE/DX = 0.0 ! ! D47 D(10,6,12,28) 60.8921 -DE/DX = 0.0 ! ! D48 D(11,6,12,13) 167.3114 -DE/DX = 0.0 ! ! D49 D(11,6,12,27) 48.142 -DE/DX = 0.0 ! ! D50 D(11,6,12,28) -69.7984 -DE/DX = 0.0 ! ! D51 D(39,6,12,13) 50.9575 -DE/DX = 0.0001 ! ! D52 D(39,6,12,27) -68.2119 -DE/DX = 0.0 ! ! D53 D(39,6,12,28) 173.8477 -DE/DX = 0.0 ! ! D54 D(10,6,39,1) 178.2942 -DE/DX = 0.0 ! ! D55 D(10,6,39,4) -88.6631 -DE/DX = 0.0 ! ! D56 D(11,6,39,1) -58.2381 -DE/DX = 0.0 ! ! D57 D(11,6,39,4) 34.8047 -DE/DX = 0.0 ! ! D58 D(12,6,39,1) 58.6492 -DE/DX = 0.0 ! ! D59 D(12,6,39,4) 151.692 -DE/DX = 0.0 ! ! D60 D(14,7,13,12) -109.0305 -DE/DX = 0.0 ! ! D61 D(14,7,13,29) 127.1215 -DE/DX = 0.0 ! ! D62 D(14,7,13,30) 11.7404 -DE/DX = 0.0 ! ! D63 D(15,7,13,12) 133.04 -DE/DX = 0.0 ! ! D64 D(15,7,13,29) 9.1919 -DE/DX = 0.0 ! ! D65 D(15,7,13,30) -106.1892 -DE/DX = 0.0 ! ! D66 D(13,7,14,31) 56.118 -DE/DX = 0.0 ! ! D67 D(13,7,14,32) 175.7832 -DE/DX = 0.0 ! ! D68 D(13,7,14,33) -63.4571 -DE/DX = 0.0 ! ! D69 D(15,7,14,31) 176.7452 -DE/DX = 0.0 ! ! D70 D(15,7,14,32) -63.5896 -DE/DX = 0.0 ! ! D71 D(15,7,14,33) 57.17 -DE/DX = 0.0 ! ! D72 D(13,7,15,16) -64.4169 -DE/DX = 0.0 ! ! D73 D(13,7,15,34) 176.0052 -DE/DX = 0.0 ! ! D74 D(13,7,15,35) 58.4795 -DE/DX = 0.0 ! ! D75 D(14,7,15,16) 177.0641 -DE/DX = 0.0 ! ! D76 D(14,7,15,34) 57.4863 -DE/DX = 0.0 ! ! D77 D(14,7,15,35) -60.0394 -DE/DX = 0.0 ! ! D78 D(5,9,10,6) -50.1293 -DE/DX = 0.0 ! ! D79 D(5,9,10,22) 72.5371 -DE/DX = 0.0 ! ! D80 D(5,9,10,23) -171.9191 -DE/DX = 0.0 ! ! D81 D(20,9,10,6) 68.032 -DE/DX = 0.0 ! ! D82 D(20,9,10,22) -169.3015 -DE/DX = 0.0 ! ! D83 D(20,9,10,23) -53.7577 -DE/DX = 0.0 ! ! D84 D(21,9,10,6) -173.1978 -DE/DX = 0.0 ! ! D85 D(21,9,10,22) -50.5314 -DE/DX = 0.0 ! ! D86 D(21,9,10,23) 65.0124 -DE/DX = 0.0 ! ! D87 D(6,12,13,7) -54.1629 -DE/DX = 0.0 ! ! D88 D(6,12,13,29) 68.6939 -DE/DX = 0.0 ! ! D89 D(6,12,13,30) -175.1859 -DE/DX = 0.0 ! ! D90 D(27,12,13,7) 63.6668 -DE/DX = 0.0 ! ! D91 D(27,12,13,29) -173.4764 -DE/DX = 0.0 ! ! D92 D(27,12,13,30) -57.3562 -DE/DX = 0.0 ! ! D93 D(28,12,13,7) -179.4116 -DE/DX = 0.0 ! ! D94 D(28,12,13,29) -56.5548 -DE/DX = 0.0 ! ! D95 D(28,12,13,30) 59.5654 -DE/DX = 0.0 ! ! D96 D(7,15,16,5) -49.8486 -DE/DX = 0.0 ! ! D97 D(7,15,16,36) 71.6027 -DE/DX = 0.0 ! ! D98 D(7,15,16,37) -171.113 -DE/DX = 0.0 ! ! D99 D(34,15,16,5) 67.5349 -DE/DX = 0.0 ! ! D100 D(34,15,16,36) -171.0138 -DE/DX = 0.0 ! ! D101 D(34,15,16,37) -53.7296 -DE/DX = 0.0 ! ! D102 D(35,15,16,5) -172.7117 -DE/DX = 0.0 ! ! D103 D(35,15,16,36) -51.2604 -DE/DX = 0.0 ! ! D104 D(35,15,16,37) 66.0239 -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 0.641329D+01 0.163010D+02 0.543741D+02 x 0.639992D+01 0.162670D+02 0.542608D+02 y 0.413147D+00 0.105012D+01 0.350281D+01 z 0.244539D-01 0.621557D-01 0.207329D+00 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 0.387936D+03 0.574862D+02 0.639621D+02 aniso 0.120481D+03 0.178534D+02 0.198646D+02 xx 0.457386D+03 0.677776D+02 0.754128D+02 yx -0.137987D+01 -0.204476D+00 -0.227510D+00 yy 0.383360D+03 0.568081D+02 0.632076D+02 zx 0.162880D+02 0.241363D+01 0.268552D+01 zy -0.670512D+01 -0.993596D+00 -0.110552D+01 zz 0.323063D+03 0.478730D+02 0.532659D+02 ---------------------------------------------------------------------- Dipole orientation: 16 0.79233830 -3.20760618 -2.23065143 16 -0.40968413 -2.18881512 -5.74239967 16 1.34891256 3.59826731 -4.60215020 16 -1.27965836 2.35435534 -2.21522238 7 0.71684803 2.72742827 3.30770211 7 -3.29370831 -0.89581344 2.94705811 7 2.02625207 -2.41796913 3.39617027 6 2.03870846 5.00630836 2.34078600 6 -1.90366417 3.41755919 4.07343200 6 -3.46915517 1.10048950 4.87038803 6 -5.50888696 -0.98068420 1.30125625 6 -2.61485112 -3.40477208 3.89024136 6 0.00357370 -3.43651202 5.11665212 6 3.64244371 -4.55384377 2.57543746 6 3.68564978 -0.57393267 4.72512920 6 2.19105024 1.74673452 5.51121865 1 2.22251621 6.42645993 3.86650072 1 3.93396140 4.45153772 1.67967245 1 0.97951591 5.81946030 0.75787841 1 -2.78663144 4.32021026 2.41350031 1 -1.84839502 4.82681255 5.62459089 1 -2.84938603 0.37245939 6.71901704 1 -5.45040013 1.71426305 5.14152205 1 -7.20314135 -1.74317363 2.28260691 1 -5.93918765 0.94554593 0.63292623 1 -5.07965446 -2.16569839 -0.36188801 1 -2.60425199 -4.68423382 2.23677521 1 -4.01158104 -4.16043855 5.27279828 1 0.00873981 -2.35995960 6.89317611 1 0.47345124 -5.39981200 5.63683897 1 2.46243700 -6.01174331 1.67914508 1 5.04688489 -3.87540440 1.20338812 1 4.60841894 -5.38388578 4.23366606 1 5.18041882 -0.03858135 3.36954723 1 4.59314863 -1.46674503 6.39120163 1 0.89653789 1.31870526 7.07536095 1 3.49361081 3.21291057 6.21784580 16 2.12632110 0.30532772 -7.05413665 28 0.49624368 -0.13603198 0.56482634 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.641329D+01 0.163010D+02 0.543741D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.641329D+01 0.163010D+02 0.543741D+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 0.387936D+03 0.574862D+02 0.639621D+02 aniso 0.120481D+03 0.178534D+02 0.198646D+02 xx 0.322205D+03 0.477458D+02 0.531244D+02 yx 0.373788D+01 0.553896D+00 0.616293D+00 yy 0.384584D+03 0.569895D+02 0.634094D+02 zx -0.148830D+02 -0.220543D+01 -0.245387D+01 zy -0.713038D+01 -0.105661D+01 -0.117564D+01 zz 0.457020D+03 0.677234D+02 0.753524D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX3-3-21\Freq\RMN15L\def2TZVPP\C9H21N3Ni1S5\RZEPA\27-Feb-2026 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15L/def2TZVPP F req\\WIQLUD\\0,1\S,-1.0659127732,-1.7932692944,-0.3135674351\S,-2.9599 578304,-1.3353561251,0.2793732596\S,-2.5465475944,1.6936481882,-0.8442 763558\S,-1.2549714561,1.2085709241,0.5910250906\N,1.6572953374,1.5257 914115,-0.4648524587\N,1.5727723212,-0.259997012,1.7758068905\N,1.8838 951823,-1.2271381143,-0.9807304943\C,1.0750206935,2.6489778671,-1.2425 305309\C,2.0272486915,2.004394842,0.8969909367\C,2.5200414525,0.863545 489,1.804282957\C,0.6972271673,-0.2857566847,2.9451579255\C,2.15872554 12,-1.5730449868,1.5047531238\C,2.8184488328,-1.6367007572,0.125587218 7\C,1.529668191,-2.4354722904,-1.7630439089\C,2.5301690327,-0.26628259 68,-1.9171970054\C,2.8603505717,1.0341336126,-1.2054626915\H,1.8333558 827,3.4431650252,-1.384928912\H,0.752675138,2.2698529675,-2.2257865615 \H,0.207116263,3.0594348619,-0.7141124675\H,1.116377851,2.4534189913,1 .3291425511\H,2.7988490579,2.7980622697,0.8228933241\H,3.5235337635,0. 5218970867,1.5055474129\H,2.6340876612,1.263384182,2.8301508737\H,1.23 41683677,-0.5967088855,3.8678231998\H,0.2772105725,0.7211457343,3.1053 751533\H,-0.1390715806,-0.9814895587,2.7555324857\H,1.3289777826,-2.30 40334851,1.539436387\H,2.9085534177,-1.8768074723,2.2708803547\H,3.720 123073,-1.0089825815,0.0897441912\H,3.1616575665,-2.669530019,-0.05456 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TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 1 days 3 hours 26 minutes 30.9 seconds. Elapsed time: 0 days 1 hours 43 minutes 47.4 seconds. File lengths (MBytes): RWF= 3080 Int= 0 D2E= 0 Chk= 80 Scr= 16 Normal termination of Gaussian 16 at Fri Feb 27 07:13:51 2026.